REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1t6b_1_X DATA FIRST_RESID 16 DATA SEQUENCE SQGLLGYYFS DLNFQAPMVV TSSTTGDLSI PSSELENIPS ENQYFQSAIW DATA SEQUENCE SGFIKVKKSD EYTFATSADN HVTMWVDDQE VINKASNSNK IRLEKGRLYQ DATA SEQUENCE IKIQYQRENP TEKGLDFKLY WTDSQNKKEV ISSDNLQLPE LKQXXXXXXX DATA SEQUENCE XXXXXXXXXV PDRDNDGIPD SLEVEGYTVD VKNKRTFLSP WISNIHEKKG DATA SEQUENCE LTKYKSSPEK WSTASDPYSD FEKVTGRIDK NVSPEARHPL VAAYPIVHVD DATA SEQUENCE MENIILSKNE XXXXXXXXXX XXTISKNTST SRTHTSEVXX XXXXXXXXXX DATA SEQUENCE XXXXVSAGFS NSNSSTVAID HSLSLAGERT WAETMGLNTA DTARLNANIR DATA SEQUENCE YVNTGTAPIY NVLPTTSLVL GKNQTLATIK AKENQLSQIL APNNYYPSKN DATA SEQUENCE LAPIALNAQD DFSSTPITMN YNQFLELEKT KQLRLDTDQV YGNIATYNFE DATA SEQUENCE NGRVRVDTGS NWSEVLPQIQ ETTARIIFNG KDLNLVERRI AAVNPSDPLE DATA SEQUENCE TTKPDMTLKE ALKIAFGFNE PNGNLQYQGK DITEFDFNFD QQTSQNIKNQ DATA SEQUENCE LAELNATNIY TVLDKIKLNA KMNILIRDKR FHYDRNNIAV GADESVVKEA DATA SEQUENCE HREVINSSTE GLLLNIDKDI RKILSGYIVE IEDTEGLKEV INDRYDMLNI DATA SEQUENCE SSLRQDGKTF IDFKKYNDKL PLYISNPNYK VNVYAVTKEN TIINPSENGD DATA SEQUENCE TSTNGIKKIL IFSKKGYEIG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 16 S HA 0.000 nan 4.470 nan 0.000 0.327 16 S C 0.000 174.656 174.600 0.093 0.000 1.055 16 S CA 0.000 58.263 58.200 0.105 0.000 1.107 16 S CB 0.000 63.295 63.200 0.158 0.000 0.593 17 Q N -0.864 119.010 119.800 0.123 0.000 2.893 17 Q HA 0.584 4.922 4.340 -0.004 0.000 0.331 17 Q C 0.133 176.208 176.000 0.125 0.000 0.893 17 Q CA -0.343 55.528 55.803 0.113 0.000 0.783 17 Q CB 1.172 29.980 28.738 0.117 0.000 1.440 17 Q HN 0.500 nan 8.270 nan 0.000 0.508 18 G N 0.068 108.933 108.800 0.108 0.000 3.345 18 G HA2 0.473 4.430 3.960 -0.004 0.000 0.202 18 G HA3 0.473 4.430 3.960 -0.004 0.000 0.202 18 G C -0.488 174.476 174.900 0.106 0.000 1.740 18 G CA -0.532 44.626 45.100 0.095 0.000 0.806 18 G HN 0.263 nan 8.290 nan 0.000 0.718 19 L N 1.218 122.486 121.223 0.074 0.000 2.331 19 L HA 0.348 4.685 4.340 -0.004 0.000 0.278 19 L C -0.248 176.682 176.870 0.101 0.000 1.106 19 L CA -0.630 54.259 54.840 0.081 0.000 0.824 19 L CB 1.404 43.503 42.059 0.066 0.000 1.142 19 L HN 0.199 nan 8.230 nan 0.000 0.443 20 L N 3.019 124.249 121.223 0.011 0.000 2.410 20 L HA 0.388 4.725 4.340 -0.004 0.000 0.273 20 L C 0.436 177.142 176.870 -0.273 0.000 1.144 20 L CA 0.591 55.337 54.840 -0.157 0.000 0.863 20 L CB 0.701 42.583 42.059 -0.295 0.000 1.140 20 L HN 0.594 nan 8.230 nan 0.000 0.463 21 G N 4.240 112.791 108.800 -0.415 0.000 2.530 21 G HA2 0.497 4.455 3.960 -0.004 0.000 0.316 21 G HA3 0.497 4.455 3.960 -0.004 0.000 0.316 21 G C -1.787 172.518 174.900 -0.991 0.000 1.298 21 G CA -0.308 44.317 45.100 -0.791 0.000 0.948 21 G HN 0.479 nan 8.290 nan 0.000 0.486 22 Y N 0.999 120.721 120.300 -0.963 0.000 2.328 22 Y HA 0.473 5.021 4.550 -0.004 0.000 0.336 22 Y C -0.856 174.304 175.900 -1.234 0.000 0.960 22 Y CA -0.768 56.813 58.100 -0.864 0.000 1.134 22 Y CB 2.081 40.154 38.460 -0.645 0.000 1.166 22 Y HN 0.474 nan 8.280 nan 0.000 0.464 23 Y N 3.242 122.971 120.300 -0.952 0.000 2.341 23 Y HA 0.558 5.106 4.550 -0.004 0.000 0.338 23 Y C -0.977 174.326 175.900 -0.995 0.000 0.965 23 Y CA -1.509 55.999 58.100 -0.987 0.000 1.108 23 Y CB 0.996 38.650 38.460 -1.343 0.000 1.180 23 Y HN 0.402 nan 8.280 nan 0.000 0.458 24 F N 0.079 119.933 119.950 -0.159 0.000 2.522 24 F HA 0.350 4.874 4.527 -0.004 0.000 0.324 24 F C 1.161 177.080 175.800 0.197 0.000 1.077 24 F CA -0.858 57.154 58.000 0.019 0.000 0.944 24 F CB 2.076 41.099 39.000 0.039 0.000 1.175 24 F HN 0.494 nan 8.300 nan 0.000 0.468 25 S N -0.881 115.064 115.700 0.408 0.000 2.446 25 S HA -0.048 4.420 4.470 -0.004 0.000 0.225 25 S C 0.448 175.212 174.600 0.273 0.000 1.016 25 S CA 0.187 58.627 58.200 0.400 0.000 0.943 25 S CB -0.603 62.788 63.200 0.318 0.000 0.786 25 S HN 0.725 nan 8.310 nan 0.000 0.508 26 D N 1.303 121.832 120.400 0.215 0.000 2.414 26 D HA 0.068 4.706 4.640 -0.004 0.000 0.251 26 D C 0.821 177.136 176.300 0.026 0.000 1.252 26 D CA -0.603 53.452 54.000 0.092 0.000 0.999 26 D CB 0.822 41.643 40.800 0.036 0.000 1.093 26 D HN 0.237 nan 8.370 nan 0.000 0.515 27 L N -0.479 120.690 121.223 -0.090 0.000 2.607 27 L HA 0.213 4.551 4.340 -0.004 0.000 0.228 27 L C -0.170 176.405 176.870 -0.493 0.000 1.123 27 L CA 0.416 55.143 54.840 -0.188 0.000 0.890 27 L CB -0.907 41.074 42.059 -0.129 0.000 1.103 27 L HN 0.447 nan 8.230 nan 0.000 0.468 28 N N -1.839 116.510 118.700 -0.586 0.000 2.305 28 N HA 0.245 4.983 4.740 -0.004 0.000 0.248 28 N C -0.582 174.330 175.510 -0.997 0.000 1.290 28 N CA -0.214 52.308 53.050 -0.879 0.000 0.873 28 N CB 0.288 38.512 38.487 -0.438 0.000 1.261 28 N HN -0.002 nan 8.380 nan 0.000 0.504 29 F N -0.119 119.345 119.950 -0.810 0.000 2.937 29 F HA -0.233 4.291 4.527 -0.004 0.000 0.290 29 F C 1.012 176.269 175.800 -0.905 0.000 0.802 29 F CA 0.167 57.186 58.000 -1.635 0.000 1.336 29 F CB -2.228 36.169 39.000 -1.004 0.000 1.438 29 F HN 0.231 nan 8.300 nan 0.000 0.469 30 Q N 0.022 119.645 119.800 -0.294 0.000 2.442 30 Q HA 0.545 4.883 4.340 -0.004 0.000 0.228 30 Q C 1.189 177.308 176.000 0.198 0.000 0.902 30 Q CA 1.055 56.857 55.803 -0.001 0.000 0.933 30 Q CB 0.631 29.346 28.738 -0.040 0.000 1.071 30 Q HN 0.440 nan 8.270 nan 0.000 0.562 31 A N 3.300 126.313 122.820 0.321 0.000 2.394 31 A HA 0.520 4.838 4.320 -0.004 0.000 0.333 31 A C -2.476 175.306 177.584 0.329 0.000 1.397 31 A CA -1.478 50.728 52.037 0.283 0.000 0.884 31 A CB 0.420 19.532 19.000 0.187 0.000 1.147 31 A HN -0.128 nan 8.150 nan 0.000 0.505 32 P HA 0.174 nan 4.420 nan 0.000 0.276 32 P C 0.551 177.765 177.300 -0.143 0.000 1.253 32 P CA -0.096 62.824 63.100 -0.299 0.000 0.766 32 P CB 0.811 32.365 31.700 -0.243 0.000 0.845 33 M N 2.024 121.506 119.600 -0.197 0.000 2.615 33 M HA 0.144 4.621 4.480 -0.004 0.000 0.262 33 M C 0.153 176.387 176.300 -0.110 0.000 1.198 33 M CA 0.668 55.944 55.300 -0.038 0.000 1.165 33 M CB 0.190 32.880 32.600 0.151 0.000 1.310 33 M HN 0.024 nan 8.290 nan 0.000 0.494 34 V N 0.702 120.439 119.914 -0.295 0.000 2.733 34 V HA 0.458 4.575 4.120 -0.004 0.000 0.306 34 V C -0.802 175.098 176.094 -0.322 0.000 1.084 34 V CA -0.984 61.095 62.300 -0.368 0.000 0.905 34 V CB 2.798 34.209 31.823 -0.686 0.000 1.010 34 V HN -0.133 nan 8.190 nan 0.000 0.424 35 V N 3.407 123.148 119.914 -0.287 0.000 2.409 35 V HA 0.854 4.971 4.120 -0.004 0.000 0.291 35 V C 0.001 175.919 176.094 -0.293 0.000 1.020 35 V CA -0.059 62.068 62.300 -0.287 0.000 0.848 35 V CB 1.629 33.360 31.823 -0.153 0.000 0.990 35 V HN 1.026 nan 8.190 nan 0.000 0.430 36 T N 2.718 117.097 114.554 -0.291 0.000 2.739 36 T HA 0.672 5.020 4.350 -0.004 0.000 0.303 36 T C -1.002 173.668 174.700 -0.050 0.000 1.389 36 T CA 0.105 62.100 62.100 -0.174 0.000 1.001 36 T CB 2.063 70.690 68.868 -0.401 0.000 1.436 36 T HN 0.966 nan 8.240 nan 0.000 0.500 37 S N 0.651 116.382 115.700 0.052 0.000 2.599 37 S HA 0.849 5.316 4.470 -0.004 0.000 0.287 37 S C -0.653 174.023 174.600 0.126 0.000 1.105 37 S CA -0.452 57.810 58.200 0.103 0.000 0.899 37 S CB 1.628 64.904 63.200 0.126 0.000 1.100 37 S HN 1.285 nan 8.310 nan 0.000 0.482 38 S N -0.133 115.646 115.700 0.131 0.000 2.542 38 S HA 0.554 5.021 4.470 -0.004 0.000 0.293 38 S C 0.842 175.484 174.600 0.071 0.000 1.089 38 S CA -0.078 58.187 58.200 0.108 0.000 0.961 38 S CB 1.148 64.419 63.200 0.118 0.000 1.062 38 S HN 1.091 nan 8.310 nan 0.000 0.483 39 T N -0.406 114.181 114.554 0.056 0.000 3.023 39 T HA 0.130 4.478 4.350 -0.004 0.000 0.266 39 T C 1.174 175.882 174.700 0.014 0.000 1.093 39 T CA 1.186 63.311 62.100 0.042 0.000 1.129 39 T CB -0.824 68.070 68.868 0.042 0.000 0.899 39 T HN 1.005 nan 8.240 nan 0.000 0.491 40 T N -2.148 112.402 114.554 -0.007 0.000 2.768 40 T HA 0.639 4.987 4.350 -0.004 0.000 0.268 40 T C 1.546 176.184 174.700 -0.104 0.000 0.969 40 T CA -0.142 61.928 62.100 -0.049 0.000 1.008 40 T CB 1.126 69.971 68.868 -0.038 0.000 1.371 40 T HN 0.017 nan 8.240 nan 0.000 0.587 41 G N -0.394 108.308 108.800 -0.165 0.000 2.848 41 G HA2 0.080 4.038 3.960 -0.004 0.000 0.208 41 G HA3 0.080 4.038 3.960 -0.004 0.000 0.208 41 G C 0.328 175.090 174.900 -0.229 0.000 1.152 41 G CA 0.016 44.971 45.100 -0.241 0.000 0.789 41 G HN 0.768 nan 8.290 nan 0.000 0.531 42 D N 0.779 121.092 120.400 -0.145 0.000 2.344 42 D HA 0.152 4.789 4.640 -0.004 0.000 0.253 42 D C 1.079 177.373 176.300 -0.010 0.000 1.255 42 D CA -0.189 53.755 54.000 -0.092 0.000 0.894 42 D CB 0.463 41.233 40.800 -0.051 0.000 1.067 42 D HN 0.085 nan 8.370 nan 0.000 0.492 43 L N 2.229 123.463 121.223 0.018 0.000 2.818 43 L HA 0.168 4.505 4.340 -0.004 0.000 0.243 43 L C 0.695 177.773 176.870 0.347 0.000 1.185 43 L CA -0.280 54.648 54.840 0.147 0.000 0.988 43 L CB 0.070 42.014 42.059 -0.193 0.000 1.292 43 L HN 0.121 nan 8.230 nan 0.000 0.519 44 S N 1.260 117.095 115.700 0.224 0.000 2.585 44 S HA 0.436 4.903 4.470 -0.004 0.000 0.273 44 S C 0.163 174.876 174.600 0.189 0.000 1.339 44 S CA 0.002 58.336 58.200 0.223 0.000 1.028 44 S CB 1.271 64.552 63.200 0.136 0.000 0.906 44 S HN 0.123 nan 8.310 nan 0.000 0.528 45 I N 3.811 124.482 120.570 0.168 0.000 2.466 45 I HA 0.296 4.464 4.170 -0.004 0.000 0.279 45 I C -2.440 173.745 176.117 0.113 0.000 1.033 45 I CA -2.250 59.125 61.300 0.126 0.000 1.123 45 I CB 1.630 39.651 38.000 0.034 0.000 1.237 45 I HN 0.339 nan 8.210 nan 0.000 0.460 46 P HA 0.129 nan 4.420 nan 0.000 0.274 46 P C 0.881 178.180 177.300 -0.001 0.000 1.237 46 P CA -0.092 63.027 63.100 0.032 0.000 0.793 46 P CB 1.340 33.054 31.700 0.023 0.000 0.977 47 S N 1.571 117.247 115.700 -0.041 0.000 2.406 47 S HA -0.254 4.213 4.470 -0.004 0.000 0.242 47 S C 2.046 176.614 174.600 -0.053 0.000 1.079 47 S CA 2.629 60.785 58.200 -0.073 0.000 1.133 47 S CB -1.060 62.098 63.200 -0.071 0.000 1.005 47 S HN 0.787 nan 8.310 nan 0.000 0.443 48 S N 0.919 116.595 115.700 -0.039 0.000 2.387 48 S HA -0.171 4.296 4.470 -0.004 0.000 0.230 48 S C 1.341 175.906 174.600 -0.059 0.000 1.035 48 S CA 1.603 59.776 58.200 -0.045 0.000 1.014 48 S CB -0.601 62.575 63.200 -0.040 0.000 0.836 48 S HN 0.722 nan 8.310 nan 0.000 0.466 49 E N 0.410 120.577 120.200 -0.055 0.000 2.476 49 E HA 0.249 4.597 4.350 -0.004 0.000 0.191 49 E C 0.839 177.429 176.600 -0.017 0.000 1.064 49 E CA -0.010 56.325 56.400 -0.109 0.000 0.866 49 E CB -0.021 29.586 29.700 -0.156 0.000 0.952 49 E HN 0.556 nan 8.360 nan 0.000 0.492 50 L N 0.403 121.634 121.223 0.012 0.000 2.700 50 L HA 0.113 4.450 4.340 -0.004 0.000 0.234 50 L C 1.644 178.532 176.870 0.029 0.000 1.156 50 L CA 0.023 54.898 54.840 0.057 0.000 0.946 50 L CB 0.104 42.166 42.059 0.005 0.000 1.216 50 L HN 0.101 nan 8.230 nan 0.000 0.493 51 E N 0.930 121.130 120.200 -0.001 0.000 2.253 51 E HA -0.241 4.107 4.350 -0.004 0.000 0.202 51 E C 0.712 177.319 176.600 0.012 0.000 1.014 51 E CA 1.135 57.530 56.400 -0.009 0.000 0.823 51 E CB 0.106 29.793 29.700 -0.022 0.000 0.736 51 E HN 0.485 nan 8.360 nan 0.000 0.478 52 N N -0.066 118.679 118.700 0.074 0.000 2.238 52 N HA 0.095 4.832 4.740 -0.004 0.000 0.222 52 N C -0.624 174.988 175.510 0.169 0.000 1.133 52 N CA 0.215 53.351 53.050 0.143 0.000 0.854 52 N CB 0.726 39.387 38.487 0.289 0.000 1.041 52 N HN 0.034 nan 8.380 nan 0.000 0.510 53 I N 1.907 122.535 120.570 0.096 0.000 2.404 53 I HA 0.376 4.543 4.170 -0.004 0.000 0.293 53 I C -2.178 173.953 176.117 0.024 0.000 0.992 53 I CA -2.673 58.684 61.300 0.095 0.000 1.149 53 I CB 1.287 39.368 38.000 0.136 0.000 1.315 53 I HN -0.302 nan 8.210 nan 0.000 0.446 54 P HA 0.025 nan 4.420 nan 0.000 0.265 54 P C 0.949 178.257 177.300 0.013 0.000 1.187 54 P CA 0.275 63.374 63.100 -0.002 0.000 0.766 54 P CB 0.812 32.521 31.700 0.015 0.000 0.820 55 S N 1.752 117.454 115.700 0.003 0.000 2.368 55 S HA -0.208 4.260 4.470 -0.004 0.000 0.226 55 S C 1.648 176.292 174.600 0.074 0.000 1.044 55 S CA 1.741 59.947 58.200 0.010 0.000 1.062 55 S CB -0.465 62.746 63.200 0.018 0.000 0.931 55 S HN 0.663 nan 8.310 nan 0.000 0.440 56 E N 0.888 121.156 120.200 0.114 0.000 2.204 56 E HA -0.112 4.235 4.350 -0.004 0.000 0.194 56 E C 1.029 177.767 176.600 0.231 0.000 0.989 56 E CA 0.977 57.493 56.400 0.192 0.000 0.824 56 E CB -0.708 29.056 29.700 0.107 0.000 0.756 56 E HN 0.443 nan 8.360 nan 0.000 0.477 57 N N 1.070 119.860 118.700 0.149 0.000 2.461 57 N HA -0.026 4.711 4.740 -0.004 0.000 0.188 57 N C 1.173 176.757 175.510 0.123 0.000 1.134 57 N CA 0.336 53.486 53.050 0.167 0.000 0.878 57 N CB 0.040 38.619 38.487 0.154 0.000 0.972 57 N HN 0.344 nan 8.380 nan 0.000 0.456 58 Q N -0.300 119.479 119.800 -0.034 0.000 2.466 58 Q HA 0.003 4.340 4.340 -0.004 0.000 0.210 58 Q C -0.562 175.029 176.000 -0.682 0.000 0.961 58 Q CA 0.377 55.960 55.803 -0.367 0.000 0.953 58 Q CB 0.001 28.507 28.738 -0.387 0.000 1.011 58 Q HN 0.432 nan 8.270 nan 0.000 0.516 59 Y N 0.090 120.252 120.300 -0.230 0.000 2.491 59 Y HA 0.219 4.767 4.550 -0.004 0.000 0.334 59 Y C -0.479 175.455 175.900 0.057 0.000 0.969 59 Y CA -1.004 57.008 58.100 -0.147 0.000 1.241 59 Y CB 0.444 38.889 38.460 -0.024 0.000 1.105 59 Y HN -0.075 nan 8.280 nan 0.000 0.503 60 F N 2.703 122.803 119.950 0.250 0.000 2.424 60 F HA 0.260 4.784 4.527 -0.004 0.000 0.356 60 F C 1.049 177.027 175.800 0.296 0.000 1.110 60 F CA -0.959 57.199 58.000 0.262 0.000 1.161 60 F CB 1.129 40.292 39.000 0.272 0.000 1.115 60 F HN 0.537 nan 8.300 nan 0.000 0.507 61 Q N 1.086 121.148 119.800 0.436 0.000 2.378 61 Q HA 0.158 4.496 4.340 -0.004 0.000 0.216 61 Q C 0.179 176.300 176.000 0.202 0.000 0.892 61 Q CA 0.255 56.215 55.803 0.263 0.000 0.931 61 Q CB 0.711 29.533 28.738 0.141 0.000 1.086 61 Q HN 0.667 nan 8.270 nan 0.000 0.528 62 S N -0.710 115.170 115.700 0.300 0.000 2.596 62 S HA 0.851 5.319 4.470 -0.004 0.000 0.270 62 S C -1.392 173.499 174.600 0.484 0.000 1.155 62 S CA -0.548 57.854 58.200 0.337 0.000 0.827 62 S CB 2.319 65.509 63.200 -0.016 0.000 1.130 62 S HN 0.140 nan 8.310 nan 0.000 0.467 63 A N 0.632 123.693 122.820 0.403 0.000 2.594 63 A HA 0.839 5.156 4.320 -0.004 0.000 0.295 63 A C -1.598 175.823 177.584 -0.271 0.000 1.071 63 A CA -0.758 51.178 52.037 -0.169 0.000 0.685 63 A CB 1.034 19.399 19.000 -1.058 0.000 1.285 63 A HN 0.907 nan 8.150 nan 0.000 0.405 64 I N 1.191 121.445 120.570 -0.526 0.000 2.545 64 I HA 0.513 4.680 4.170 -0.004 0.000 0.292 64 I C -0.935 174.854 176.117 -0.546 0.000 1.040 64 I CA -0.306 60.773 61.300 -0.370 0.000 1.068 64 I CB 1.777 39.627 38.000 -0.250 0.000 1.251 64 I HN 0.653 nan 8.210 nan 0.000 0.424 65 W N 3.136 124.334 121.300 -0.170 0.000 2.781 65 W HA 0.674 5.331 4.660 -0.004 0.000 0.345 65 W C -0.377 176.054 176.519 -0.146 0.000 1.085 65 W CA -0.768 56.463 57.345 -0.189 0.000 1.198 65 W CB 2.273 31.613 29.460 -0.199 0.000 1.423 65 W HN 0.278 nan 8.180 nan 0.000 0.532 66 S N -0.226 115.515 115.700 0.069 0.000 2.543 66 S HA 0.768 5.235 4.470 -0.004 0.000 0.273 66 S C -0.197 174.333 174.600 -0.116 0.000 1.152 66 S CA 0.206 58.366 58.200 -0.067 0.000 0.910 66 S CB 1.774 64.916 63.200 -0.096 0.000 1.105 66 S HN 0.877 nan 8.310 nan 0.000 0.465 67 G N 2.119 110.775 108.800 -0.240 0.000 2.452 67 G HA2 0.456 4.413 3.960 -0.004 0.000 0.224 67 G HA3 0.456 4.413 3.960 -0.004 0.000 0.224 67 G C -2.329 172.246 174.900 -0.543 0.000 1.208 67 G CA -0.464 44.470 45.100 -0.276 0.000 0.946 67 G HN 0.547 nan 8.290 nan 0.000 0.481 68 F N -0.102 119.862 119.950 0.023 0.000 2.613 68 F HA 0.737 5.262 4.527 -0.004 0.000 0.310 68 F C -0.241 175.578 175.800 0.032 0.000 1.085 68 F CA -0.726 57.298 58.000 0.042 0.000 0.945 68 F CB 2.228 41.261 39.000 0.054 0.000 1.298 68 F HN 0.453 nan 8.300 nan 0.000 0.455 69 I N 0.866 121.598 120.570 0.270 0.000 2.441 69 I HA 0.578 4.746 4.170 -0.004 0.000 0.295 69 I C -1.096 175.194 176.117 0.289 0.000 0.994 69 I CA -0.993 60.423 61.300 0.193 0.000 1.144 69 I CB 1.444 39.495 38.000 0.086 0.000 1.314 69 I HN 0.417 nan 8.210 nan 0.000 0.445 70 K N 4.762 125.291 120.400 0.215 0.000 2.185 70 K HA 0.758 5.075 4.320 -0.004 0.000 0.269 70 K C -0.828 175.908 176.600 0.228 0.000 0.987 70 K CA -0.768 55.653 56.287 0.222 0.000 0.865 70 K CB 2.077 34.659 32.500 0.137 0.000 1.090 70 K HN 0.425 nan 8.250 nan 0.000 0.450 71 V N 3.238 123.305 119.914 0.255 0.000 2.713 71 V HA 0.220 4.338 4.120 -0.004 0.000 0.307 71 V C 0.326 176.536 176.094 0.192 0.000 1.052 71 V CA -0.624 61.823 62.300 0.245 0.000 0.967 71 V CB 1.584 33.524 31.823 0.195 0.000 1.019 71 V HN 0.838 nan 8.190 nan 0.000 0.459 72 K N 2.931 123.435 120.400 0.173 0.000 2.284 72 K HA 0.188 4.505 4.320 -0.004 0.000 0.198 72 K C 0.400 177.062 176.600 0.104 0.000 1.048 72 K CA 0.432 56.795 56.287 0.126 0.000 0.987 72 K CB 0.334 32.900 32.500 0.111 0.000 0.800 72 K HN 0.397 nan 8.250 nan 0.000 0.486 73 K N 1.729 122.197 120.400 0.114 0.000 2.426 73 K HA 0.202 4.520 4.320 -0.004 0.000 0.254 73 K C -0.859 175.813 176.600 0.121 0.000 0.936 73 K CA -0.242 56.095 56.287 0.084 0.000 0.801 73 K CB 1.675 34.193 32.500 0.031 0.000 1.139 73 K HN -0.129 nan 8.250 nan 0.000 0.424 74 S N 2.648 118.405 115.700 0.094 0.000 2.558 74 S HA 0.053 4.520 4.470 -0.004 0.000 0.287 74 S C -0.166 174.431 174.600 -0.006 0.000 1.321 74 S CA -0.053 58.201 58.200 0.091 0.000 1.048 74 S CB 0.435 63.675 63.200 0.067 0.000 0.844 74 S HN 0.744 nan 8.310 nan 0.000 0.512 75 D N -0.022 120.343 120.400 -0.059 0.000 3.036 75 D HA 0.167 4.804 4.640 -0.004 0.000 0.295 75 D C -1.691 174.395 176.300 -0.358 0.000 1.180 75 D CA -0.537 53.273 54.000 -0.316 0.000 0.726 75 D CB 0.765 41.154 40.800 -0.684 0.000 1.270 75 D HN 0.509 nan 8.370 nan 0.000 0.445 76 E N 0.254 120.188 120.200 -0.444 0.000 2.231 76 E HA 0.565 4.912 4.350 -0.004 0.000 0.277 76 E C -0.959 175.293 176.600 -0.581 0.000 0.999 76 E CA -0.303 55.899 56.400 -0.331 0.000 0.827 76 E CB 1.262 30.848 29.700 -0.191 0.000 1.101 76 E HN 0.205 nan 8.360 nan 0.000 0.393 77 Y N 0.300 120.480 120.300 -0.199 0.000 2.477 77 Y HA 0.358 4.906 4.550 -0.004 0.000 0.347 77 Y C -0.178 175.539 175.900 -0.305 0.000 0.981 77 Y CA -1.001 56.898 58.100 -0.335 0.000 1.033 77 Y CB 2.284 40.448 38.460 -0.493 0.000 1.245 77 Y HN 0.305 nan 8.280 nan 0.000 0.455 78 T N 4.107 118.589 114.554 -0.120 0.000 2.749 78 T HA 0.438 4.786 4.350 -0.004 0.000 0.287 78 T C -0.660 173.975 174.700 -0.108 0.000 0.970 78 T CA -0.523 61.536 62.100 -0.068 0.000 0.980 78 T CB -0.051 68.807 68.868 -0.017 0.000 0.924 78 T HN 0.197 nan 8.240 nan 0.000 0.456 79 F N 1.987 122.047 119.950 0.184 0.000 2.371 79 F HA 0.662 5.187 4.527 -0.004 0.000 0.329 79 F C 0.748 176.622 175.800 0.123 0.000 1.107 79 F CA -0.575 57.526 58.000 0.169 0.000 1.137 79 F CB 0.873 39.942 39.000 0.116 0.000 1.214 79 F HN 0.665 nan 8.300 nan 0.000 0.536 80 A N 0.791 123.812 122.820 0.335 0.000 2.612 80 A HA 0.728 5.046 4.320 -0.004 0.000 0.293 80 A C -0.589 177.143 177.584 0.246 0.000 1.075 80 A CA -0.400 51.769 52.037 0.221 0.000 0.680 80 A CB 1.351 20.422 19.000 0.118 0.000 1.279 80 A HN 0.777 nan 8.150 nan 0.000 0.411 81 T N -2.008 112.627 114.554 0.134 0.000 2.858 81 T HA 0.615 4.963 4.350 -0.004 0.000 0.285 81 T C 0.959 175.636 174.700 -0.039 0.000 1.052 81 T CA 0.300 62.358 62.100 -0.069 0.000 1.009 81 T CB 1.180 69.894 68.868 -0.257 0.000 1.241 81 T HN 0.667 nan 8.240 nan 0.000 0.542 82 S N 0.213 115.729 115.700 -0.307 0.000 2.423 82 S HA 0.243 4.710 4.470 -0.004 0.000 0.231 82 S C 1.271 175.881 174.600 0.017 0.000 1.014 82 S CA 0.594 58.739 58.200 -0.092 0.000 0.965 82 S CB -0.340 62.756 63.200 -0.174 0.000 0.785 82 S HN 1.073 nan 8.310 nan 0.000 0.495 83 A N 0.932 123.794 122.820 0.071 0.000 3.297 83 A HA 0.442 4.759 4.320 -0.004 0.000 0.304 83 A C 0.142 177.943 177.584 0.361 0.000 0.963 83 A CA -0.537 51.695 52.037 0.326 0.000 0.935 83 A CB 0.185 19.517 19.000 0.554 0.000 1.093 83 A HN -0.010 nan 8.150 nan 0.000 0.480 84 D N 1.363 121.890 120.400 0.212 0.000 2.172 84 D HA -0.206 4.431 4.640 -0.004 0.000 0.196 84 D C 1.672 178.057 176.300 0.142 0.000 0.999 84 D CA 2.142 56.242 54.000 0.168 0.000 0.856 84 D CB 0.106 40.964 40.800 0.098 0.000 0.934 84 D HN 0.720 nan 8.370 nan 0.000 0.453 85 N N -0.497 118.274 118.700 0.118 0.000 2.459 85 N HA -0.127 4.611 4.740 -0.004 0.000 0.181 85 N C 0.719 176.148 175.510 -0.134 0.000 1.046 85 N CA 0.871 53.901 53.050 -0.033 0.000 0.904 85 N CB -0.799 37.619 38.487 -0.116 0.000 0.964 85 N HN 0.344 nan 8.380 nan 0.000 0.444 86 H N -1.129 118.005 119.070 0.108 0.000 2.520 86 H HA 0.480 5.033 4.556 -0.004 0.000 0.284 86 H C -0.590 174.809 175.328 0.117 0.000 1.037 86 H CA -0.284 55.791 56.048 0.046 0.000 1.168 86 H CB 0.611 30.338 29.762 -0.059 0.000 1.497 86 H HN -0.075 nan 8.280 nan 0.000 0.547 87 V N 0.769 120.829 119.914 0.245 0.000 2.709 87 V HA 0.322 4.439 4.120 -0.004 0.000 0.308 87 V C -0.138 176.028 176.094 0.120 0.000 1.062 87 V CA -0.776 61.693 62.300 0.281 0.000 0.901 87 V CB 2.350 34.415 31.823 0.403 0.000 1.003 87 V HN 0.164 nan 8.190 nan 0.000 0.425 88 T N 5.717 120.320 114.554 0.081 0.000 2.829 88 T HA 0.663 5.011 4.350 -0.004 0.000 0.280 88 T C -0.525 174.047 174.700 -0.214 0.000 0.999 88 T CA -0.332 61.658 62.100 -0.184 0.000 0.983 88 T CB 1.447 70.120 68.868 -0.325 0.000 0.968 88 T HN 0.610 nan 8.240 nan 0.000 0.446 89 M N 3.143 122.508 119.600 -0.391 0.000 2.395 89 M HA 0.498 4.975 4.480 -0.004 0.000 0.307 89 M C -1.820 174.258 176.300 -0.370 0.000 1.091 89 M CA -0.621 54.557 55.300 -0.202 0.000 0.919 89 M CB 1.781 34.334 32.600 -0.079 0.000 1.662 89 M HN 0.595 nan 8.290 nan 0.000 0.440 90 W N 3.913 125.190 121.300 -0.038 0.000 2.627 90 W HA 0.687 5.344 4.660 -0.004 0.000 0.339 90 W C -1.383 175.089 176.519 -0.077 0.000 1.058 90 W CA -0.907 56.416 57.345 -0.037 0.000 1.223 90 W CB 1.879 31.320 29.460 -0.031 0.000 1.389 90 W HN 0.290 nan 8.180 nan 0.000 0.541 91 V N 2.334 122.356 119.914 0.178 0.000 2.525 91 V HA 0.044 4.161 4.120 -0.004 0.000 0.299 91 V C -0.179 176.034 176.094 0.199 0.000 1.034 91 V CA -0.651 61.714 62.300 0.107 0.000 0.863 91 V CB 1.488 33.321 31.823 0.017 0.000 0.999 91 V HN 0.631 nan 8.190 nan 0.000 0.423 92 D N 3.494 124.025 120.400 0.219 0.000 2.713 92 D HA -0.216 4.422 4.640 -0.004 0.000 0.231 92 D C 0.650 177.049 176.300 0.166 0.000 1.173 92 D CA 1.702 55.827 54.000 0.207 0.000 0.628 92 D CB -0.709 40.262 40.800 0.285 0.000 1.033 92 D HN 0.972 nan 8.370 nan 0.000 0.419 93 D N -1.835 118.667 120.400 0.169 0.000 3.028 93 D HA -0.202 4.436 4.640 -0.004 0.000 0.207 93 D C -0.021 176.465 176.300 0.309 0.000 1.100 93 D CA 1.216 55.326 54.000 0.183 0.000 0.995 93 D CB -0.441 40.402 40.800 0.071 0.000 1.108 93 D HN 0.505 nan 8.370 nan 0.000 0.421 94 Q N 0.244 120.210 119.800 0.277 0.000 2.245 94 Q HA 0.354 4.692 4.340 -0.004 0.000 0.256 94 Q C -0.255 175.817 176.000 0.120 0.000 0.942 94 Q CA -0.418 55.510 55.803 0.208 0.000 0.896 94 Q CB 1.311 30.136 28.738 0.145 0.000 1.272 94 Q HN 0.265 nan 8.270 nan 0.000 0.442 95 E N 1.095 121.278 120.200 -0.028 0.000 2.316 95 E HA 0.071 4.419 4.350 -0.004 0.000 0.275 95 E C -0.042 176.472 176.600 -0.142 0.000 1.029 95 E CA -0.143 56.079 56.400 -0.295 0.000 0.871 95 E CB 1.333 30.815 29.700 -0.364 0.000 1.022 95 E HN 0.279 nan 8.360 nan 0.000 0.418 96 V N 4.025 123.844 119.914 -0.158 0.000 3.473 96 V HA 0.214 4.332 4.120 -0.004 0.000 0.253 96 V C -0.110 175.981 176.094 -0.006 0.000 1.340 96 V CA 0.341 62.632 62.300 -0.015 0.000 1.103 96 V CB 0.586 32.449 31.823 0.067 0.000 0.881 96 V HN 0.484 nan 8.190 nan 0.000 0.451 97 I N 0.368 120.887 120.570 -0.085 0.000 2.865 97 I HA 0.503 4.670 4.170 -0.004 0.000 0.302 97 I C -0.863 175.166 176.117 -0.148 0.000 1.140 97 I CA -0.482 60.786 61.300 -0.053 0.000 1.021 97 I CB 2.359 40.372 38.000 0.021 0.000 1.233 97 I HN 0.103 nan 8.210 nan 0.000 0.427 98 N N 4.115 122.759 118.700 -0.093 0.000 3.261 98 N HA 0.185 4.923 4.740 -0.004 0.000 0.227 98 N C -0.842 174.635 175.510 -0.054 0.000 1.338 98 N CA -0.421 52.560 53.050 -0.116 0.000 0.833 98 N CB 0.591 38.989 38.487 -0.147 0.000 1.606 98 N HN 0.508 nan 8.380 nan 0.000 0.649 99 K N -0.186 120.194 120.400 -0.032 0.000 3.274 99 K HA -0.171 4.147 4.320 -0.004 0.000 0.300 99 K C -0.510 176.073 176.600 -0.029 0.000 1.230 99 K CA 1.360 57.629 56.287 -0.031 0.000 0.884 99 K CB -1.817 30.663 32.500 -0.034 0.000 1.242 99 K HN 0.808 nan 8.250 nan 0.000 0.467 100 A N -0.460 122.354 122.820 -0.010 0.000 2.522 100 A HA 0.455 4.772 4.320 -0.004 0.000 0.291 100 A C 0.075 177.670 177.584 0.018 0.000 1.039 100 A CA 0.056 52.093 52.037 -0.001 0.000 0.643 100 A CB 0.564 19.558 19.000 -0.009 0.000 1.310 100 A HN 0.462 nan 8.150 nan 0.000 0.436 101 S N 1.215 116.928 115.700 0.022 0.000 3.544 101 S HA 0.044 4.512 4.470 -0.004 0.000 0.227 101 S C 0.025 174.638 174.600 0.023 0.000 1.387 101 S CA -0.136 58.082 58.200 0.029 0.000 1.182 101 S CB -1.069 62.144 63.200 0.022 0.000 1.243 101 S HN 0.517 nan 8.310 nan 0.000 0.467 102 N N 2.522 121.233 118.700 0.019 0.000 2.380 102 N HA -0.010 4.727 4.740 -0.004 0.000 0.292 102 N C -0.721 174.808 175.510 0.031 0.000 1.302 102 N CA 0.292 53.350 53.050 0.013 0.000 1.007 102 N CB 0.243 38.728 38.487 -0.004 0.000 1.408 102 N HN 0.394 nan 8.380 nan 0.000 0.487 103 S N 2.584 118.300 115.700 0.027 0.000 2.835 103 S HA 0.190 4.658 4.470 -0.004 0.000 0.286 103 S C -0.152 174.468 174.600 0.032 0.000 1.194 103 S CA -0.588 57.632 58.200 0.033 0.000 1.031 103 S CB -0.239 62.971 63.200 0.016 0.000 1.216 103 S HN 0.449 nan 8.310 nan 0.000 0.502 104 N N 2.620 121.353 118.700 0.055 0.000 2.518 104 N HA 0.158 4.896 4.740 -0.004 0.000 0.254 104 N C -0.905 174.646 175.510 0.068 0.000 0.979 104 N CA -0.673 52.410 53.050 0.055 0.000 0.930 104 N CB 1.033 39.555 38.487 0.058 0.000 1.152 104 N HN 0.331 nan 8.380 nan 0.000 0.505 105 K N 1.989 122.408 120.400 0.032 0.000 2.511 105 K HA 0.065 4.382 4.320 -0.004 0.000 0.280 105 K C -0.402 176.231 176.600 0.055 0.000 1.008 105 K CA 0.577 56.874 56.287 0.017 0.000 1.050 105 K CB 0.627 33.114 32.500 -0.022 0.000 0.889 105 K HN 0.519 nan 8.250 nan 0.000 0.484 106 I N 1.189 121.809 120.570 0.084 0.000 2.619 106 I HA 0.250 4.418 4.170 -0.004 0.000 0.292 106 I C -0.722 175.461 176.117 0.110 0.000 1.100 106 I CA -1.081 60.290 61.300 0.119 0.000 1.043 106 I CB 1.708 39.823 38.000 0.193 0.000 1.239 106 I HN 0.494 nan 8.210 nan 0.000 0.420 107 R N 5.632 126.183 120.500 0.085 0.000 2.491 107 R HA 0.561 4.899 4.340 -0.004 0.000 0.283 107 R C -1.716 174.635 176.300 0.085 0.000 1.072 107 R CA 0.076 56.222 56.100 0.077 0.000 1.048 107 R CB 0.601 30.944 30.300 0.073 0.000 0.983 107 R HN 0.602 nan 8.270 nan 0.000 0.450 108 L N 4.220 125.508 121.223 0.108 0.000 2.439 108 L HA 0.348 4.685 4.340 -0.004 0.000 0.270 108 L C -0.988 175.992 176.870 0.184 0.000 0.972 108 L CA -0.495 54.354 54.840 0.016 0.000 0.836 108 L CB 1.870 43.900 42.059 -0.049 0.000 1.255 108 L HN 0.721 nan 8.230 nan 0.000 0.404 109 E N 2.313 122.696 120.200 0.306 0.000 2.266 109 E HA 0.331 4.678 4.350 -0.004 0.000 0.277 109 E C -0.355 176.416 176.600 0.285 0.000 1.018 109 E CA -0.867 55.692 56.400 0.266 0.000 0.840 109 E CB 1.212 31.053 29.700 0.236 0.000 1.082 109 E HN 0.416 nan 8.360 nan 0.000 0.395 110 K N -0.449 120.065 120.400 0.191 0.000 2.270 110 K HA 0.477 4.794 4.320 -0.004 0.000 0.276 110 K C 0.968 177.651 176.600 0.138 0.000 1.023 110 K CA 0.101 56.489 56.287 0.169 0.000 0.955 110 K CB 0.795 33.368 32.500 0.123 0.000 0.975 110 K HN 0.579 nan 8.250 nan 0.000 0.471 111 G N 0.974 109.850 108.800 0.127 0.000 2.336 111 G HA2 -0.270 3.688 3.960 -0.004 0.000 0.233 111 G HA3 -0.270 3.688 3.960 -0.004 0.000 0.233 111 G C 0.033 174.961 174.900 0.047 0.000 1.053 111 G CA -0.090 45.055 45.100 0.074 0.000 0.625 111 G HN 0.591 nan 8.290 nan 0.000 0.511 112 R N 0.530 121.070 120.500 0.067 0.000 2.594 112 R HA 0.508 4.846 4.340 -0.004 0.000 0.272 112 R C 0.281 176.541 176.300 -0.067 0.000 1.074 112 R CA 0.021 56.086 56.100 -0.059 0.000 1.105 112 R CB 0.358 30.574 30.300 -0.139 0.000 1.008 112 R HN 0.407 nan 8.270 nan 0.000 0.472 113 L N 3.344 124.434 121.223 -0.222 0.000 2.317 113 L HA 0.456 4.793 4.340 -0.004 0.000 0.281 113 L C -0.805 175.965 176.870 -0.168 0.000 1.024 113 L CA -0.800 53.976 54.840 -0.107 0.000 0.810 113 L CB 0.829 42.709 42.059 -0.299 0.000 1.240 113 L HN 0.433 nan 8.230 nan 0.000 0.427 114 Y N 0.782 121.239 120.300 0.263 0.000 2.376 114 Y HA 0.337 4.884 4.550 -0.004 0.000 0.340 114 Y C 0.121 176.215 175.900 0.323 0.000 0.965 114 Y CA -0.633 57.622 58.100 0.259 0.000 1.078 114 Y CB 1.834 40.402 38.460 0.181 0.000 1.193 114 Y HN 0.512 nan 8.280 nan 0.000 0.452 115 Q N 3.032 123.028 119.800 0.327 0.000 2.352 115 Q HA 0.338 4.676 4.340 -0.004 0.000 0.260 115 Q C -0.948 175.031 176.000 -0.035 0.000 0.976 115 Q CA -0.103 55.683 55.803 -0.029 0.000 0.881 115 Q CB 0.834 29.526 28.738 -0.076 0.000 1.235 115 Q HN 0.476 nan 8.270 nan 0.000 0.419 116 I N 2.784 123.246 120.570 -0.180 0.000 2.509 116 I HA 0.399 4.566 4.170 -0.004 0.000 0.293 116 I C -0.620 175.443 176.117 -0.089 0.000 1.020 116 I CA -0.551 60.681 61.300 -0.113 0.000 1.088 116 I CB 1.850 39.767 38.000 -0.138 0.000 1.267 116 I HN 0.526 nan 8.210 nan 0.000 0.430 117 K N 5.942 126.363 120.400 0.036 0.000 2.581 117 K HA 0.663 4.981 4.320 -0.004 0.000 0.249 117 K C -1.660 175.097 176.600 0.262 0.000 0.966 117 K CA -0.230 56.117 56.287 0.100 0.000 0.811 117 K CB 1.791 34.294 32.500 0.005 0.000 1.223 117 K HN 0.470 nan 8.250 nan 0.000 0.438 118 I N 2.748 123.461 120.570 0.238 0.000 2.530 118 I HA 0.384 4.551 4.170 -0.004 0.000 0.297 118 I C -0.500 175.829 176.117 0.353 0.000 1.011 118 I CA -0.813 60.666 61.300 0.299 0.000 1.107 118 I CB 2.040 40.177 38.000 0.228 0.000 1.285 118 I HN 0.516 nan 8.210 nan 0.000 0.436 119 Q N 5.505 125.521 119.800 0.360 0.000 2.365 119 Q HA 0.428 4.766 4.340 -0.004 0.000 0.269 119 Q C -2.085 174.169 176.000 0.424 0.000 1.061 119 Q CA -0.754 55.243 55.803 0.323 0.000 0.816 119 Q CB 2.665 31.616 28.738 0.356 0.000 1.325 119 Q HN 0.658 nan 8.270 nan 0.000 0.446 120 Y N 2.494 122.968 120.300 0.291 0.000 2.354 120 Y HA 0.354 4.901 4.550 -0.004 0.000 0.330 120 Y C -1.703 174.364 175.900 0.278 0.000 1.011 120 Y CA -0.356 57.913 58.100 0.282 0.000 1.099 120 Y CB 1.907 40.490 38.460 0.205 0.000 1.179 120 Y HN 0.612 nan 8.280 nan 0.000 0.442 121 Q N 5.675 125.361 119.800 -0.191 0.000 2.310 121 Q HA 0.439 4.777 4.340 -0.004 0.000 0.270 121 Q C -1.406 174.399 176.000 -0.325 0.000 1.025 121 Q CA -1.049 54.622 55.803 -0.220 0.000 0.772 121 Q CB 2.485 31.179 28.738 -0.073 0.000 1.253 121 Q HN 0.641 nan 8.270 nan 0.000 0.450 122 R N 2.119 122.419 120.500 -0.333 0.000 2.468 122 R HA 0.153 4.490 4.340 -0.004 0.000 0.302 122 R C 0.320 176.607 176.300 -0.022 0.000 1.041 122 R CA -0.204 55.781 56.100 -0.191 0.000 0.899 122 R CB 0.753 30.845 30.300 -0.346 0.000 1.167 122 R HN 0.569 nan 8.270 nan 0.000 0.483 123 E N 2.863 123.080 120.200 0.028 0.000 2.017 123 E HA -0.116 4.232 4.350 -0.004 0.000 0.193 123 E C -0.371 176.249 176.600 0.033 0.000 0.997 123 E CA 0.969 57.382 56.400 0.022 0.000 0.804 123 E CB 0.198 29.911 29.700 0.021 0.000 0.757 123 E HN 0.591 nan 8.360 nan 0.000 0.448 124 N N 1.930 120.661 118.700 0.051 0.000 2.663 124 N HA 0.101 4.838 4.740 -0.004 0.000 0.250 124 N C -2.461 173.087 175.510 0.064 0.000 1.129 124 N CA -1.043 52.036 53.050 0.048 0.000 0.995 124 N CB 0.896 39.419 38.487 0.060 0.000 1.324 124 N HN 0.043 nan 8.380 nan 0.000 0.512 125 P HA 0.144 nan 4.420 nan 0.000 0.270 125 P C 0.438 177.833 177.300 0.159 0.000 1.551 125 P CA -0.328 62.861 63.100 0.147 0.000 1.049 125 P CB 1.302 33.119 31.700 0.196 0.000 1.397 126 T N 1.008 115.656 114.554 0.156 0.000 3.081 126 T HA 0.088 4.435 4.350 -0.004 0.000 0.255 126 T C 0.446 175.281 174.700 0.225 0.000 1.113 126 T CA 0.745 62.933 62.100 0.147 0.000 1.082 126 T CB -0.008 68.918 68.868 0.098 0.000 0.939 126 T HN 0.240 nan 8.240 nan 0.000 0.506 127 E N 1.189 121.526 120.200 0.229 0.000 2.256 127 E HA 0.382 4.729 4.350 -0.004 0.000 0.267 127 E C -0.767 175.810 176.600 -0.039 0.000 0.892 127 E CA -0.662 55.810 56.400 0.121 0.000 0.775 127 E CB 2.189 31.937 29.700 0.079 0.000 1.207 127 E HN 0.266 nan 8.360 nan 0.000 0.420 128 K N 0.282 120.497 120.400 -0.308 0.000 2.187 128 K HA 0.316 4.633 4.320 -0.004 0.000 0.247 128 K C 0.670 177.054 176.600 -0.361 0.000 1.019 128 K CA 0.787 56.719 56.287 -0.593 0.000 0.893 128 K CB 0.329 32.489 32.500 -0.566 0.000 1.025 128 K HN 0.769 nan 8.250 nan 0.000 0.500 129 G N -0.024 108.457 108.800 -0.531 0.000 2.578 129 G HA2 -0.265 3.693 3.960 -0.004 0.000 0.275 129 G HA3 -0.265 3.693 3.960 -0.004 0.000 0.275 129 G C -1.347 173.536 174.900 -0.029 0.000 1.271 129 G CA 0.097 44.993 45.100 -0.338 0.000 0.941 129 G HN 0.543 nan 8.290 nan 0.000 0.564 130 L N -0.282 121.063 121.223 0.203 0.000 2.543 130 L HA 0.629 4.966 4.340 -0.004 0.000 0.265 130 L C -1.287 175.724 176.870 0.235 0.000 0.945 130 L CA -0.673 54.341 54.840 0.289 0.000 0.869 130 L CB 2.120 44.465 42.059 0.477 0.000 1.294 130 L HN 0.790 nan 8.230 nan 0.000 0.405 131 D N 4.510 125.029 120.400 0.197 0.000 2.373 131 D HA 0.354 4.992 4.640 -0.004 0.000 0.227 131 D C -1.776 174.655 176.300 0.218 0.000 1.091 131 D CA 0.162 54.264 54.000 0.171 0.000 0.840 131 D CB 0.601 41.471 40.800 0.117 0.000 1.060 131 D HN 0.404 nan 8.370 nan 0.000 0.502 132 F N 3.012 122.970 119.950 0.013 0.000 2.605 132 F HA 0.390 4.915 4.527 -0.004 0.000 0.320 132 F C -1.466 174.238 175.800 -0.160 0.000 1.159 132 F CA -0.695 57.263 58.000 -0.071 0.000 0.999 132 F CB 1.412 40.334 39.000 -0.131 0.000 1.258 132 F HN 0.046 nan 8.300 nan 0.000 0.464 133 K N 5.184 125.218 120.400 -0.610 0.000 2.427 133 K HA 0.642 4.960 4.320 -0.004 0.000 0.252 133 K C -1.868 174.258 176.600 -0.789 0.000 0.931 133 K CA -0.805 55.136 56.287 -0.576 0.000 0.793 133 K CB 2.358 34.499 32.500 -0.597 0.000 1.211 133 K HN 0.548 nan 8.250 nan 0.000 0.426 134 L N 3.583 124.457 121.223 -0.582 0.000 2.272 134 L HA 0.503 4.841 4.340 -0.004 0.000 0.289 134 L C -1.635 174.988 176.870 -0.413 0.000 1.032 134 L CA 0.045 54.650 54.840 -0.392 0.000 0.810 134 L CB 0.222 42.130 42.059 -0.251 0.000 1.205 134 L HN 0.532 nan 8.230 nan 0.000 0.422 135 Y N 3.625 123.902 120.300 -0.038 0.000 2.567 135 Y HA 0.738 5.286 4.550 -0.004 0.000 0.333 135 Y C -0.559 175.463 175.900 0.204 0.000 1.106 135 Y CA -0.165 57.970 58.100 0.058 0.000 1.157 135 Y CB 1.514 40.008 38.460 0.057 0.000 1.277 135 Y HN 0.700 nan 8.280 nan 0.000 0.490 136 W N -0.803 120.605 121.300 0.180 0.000 3.083 136 W HA 0.761 5.419 4.660 -0.004 0.000 0.333 136 W C -2.065 174.465 176.519 0.019 0.000 1.217 136 W CA -2.045 55.291 57.345 -0.014 0.000 1.170 136 W CB 0.555 29.869 29.460 -0.244 0.000 1.437 136 W HN 0.358 nan 8.180 nan 0.000 0.557 137 T N 2.886 117.496 114.554 0.093 0.000 2.848 137 T HA 0.358 4.706 4.350 -0.004 0.000 0.285 137 T C -0.382 174.213 174.700 -0.174 0.000 0.995 137 T CA -0.382 61.692 62.100 -0.044 0.000 0.970 137 T CB 1.674 70.521 68.868 -0.035 0.000 0.976 137 T HN 0.447 nan 8.240 nan 0.000 0.441 138 D N 0.889 121.127 120.400 -0.271 0.000 2.451 138 D HA 0.228 4.865 4.640 -0.004 0.000 0.259 138 D C 1.374 177.481 176.300 -0.321 0.000 1.201 138 D CA -0.698 53.032 54.000 -0.451 0.000 1.028 138 D CB 0.272 40.789 40.800 -0.471 0.000 1.095 138 D HN 0.356 nan 8.370 nan 0.000 0.539 139 S N -1.700 113.794 115.700 -0.343 0.000 2.515 139 S HA -0.150 4.317 4.470 -0.004 0.000 0.231 139 S C 1.334 175.838 174.600 -0.160 0.000 0.987 139 S CA 0.422 58.486 58.200 -0.227 0.000 0.936 139 S CB -0.497 62.572 63.200 -0.217 0.000 0.766 139 S HN 0.540 nan 8.310 nan 0.000 0.528 140 Q N 0.973 120.679 119.800 -0.157 0.000 2.282 140 Q HA 0.257 4.595 4.340 -0.004 0.000 0.205 140 Q C -0.260 175.682 176.000 -0.096 0.000 0.915 140 Q CA -0.297 55.439 55.803 -0.111 0.000 0.949 140 Q CB -0.097 28.580 28.738 -0.101 0.000 1.035 140 Q HN 0.383 nan 8.270 nan 0.000 0.484 141 N N 0.626 119.262 118.700 -0.107 0.000 2.782 141 N HA -0.198 4.540 4.740 -0.004 0.000 0.251 141 N C -0.709 174.762 175.510 -0.066 0.000 1.101 141 N CA 0.955 53.956 53.050 -0.082 0.000 0.764 141 N CB -0.612 37.836 38.487 -0.064 0.000 1.122 141 N HN 0.287 nan 8.380 nan 0.000 0.561 142 K N 1.503 121.858 120.400 -0.076 0.000 2.285 142 K HA 0.158 4.476 4.320 -0.004 0.000 0.286 142 K C -0.149 176.436 176.600 -0.025 0.000 1.072 142 K CA -0.159 56.101 56.287 -0.046 0.000 0.913 142 K CB 0.564 33.033 32.500 -0.052 0.000 1.067 142 K HN 0.020 nan 8.250 nan 0.000 0.479 143 K N 5.147 125.556 120.400 0.015 0.000 2.263 143 K HA 0.119 4.437 4.320 -0.004 0.000 0.272 143 K C -0.929 175.768 176.600 0.162 0.000 1.033 143 K CA -0.396 55.937 56.287 0.077 0.000 0.884 143 K CB 0.772 33.277 32.500 0.008 0.000 1.107 143 K HN 0.703 nan 8.250 nan 0.000 0.460 144 E N 1.993 122.368 120.200 0.290 0.000 2.369 144 E HA 0.230 4.577 4.350 -0.004 0.000 0.270 144 E C -0.649 176.194 176.600 0.406 0.000 0.909 144 E CA -1.182 55.414 56.400 0.327 0.000 0.775 144 E CB 1.418 31.262 29.700 0.241 0.000 1.270 144 E HN 0.075 nan 8.360 nan 0.000 0.445 145 V N 2.442 122.477 119.914 0.201 0.000 2.625 145 V HA -0.101 4.017 4.120 -0.004 0.000 0.305 145 V C 0.767 176.841 176.094 -0.033 0.000 1.055 145 V CA 0.538 62.765 62.300 -0.122 0.000 1.209 145 V CB -0.479 31.239 31.823 -0.176 0.000 0.877 145 V HN 0.579 nan 8.190 nan 0.000 0.489 146 I N 5.424 125.868 120.570 -0.211 0.000 2.821 146 I HA -0.019 4.149 4.170 -0.004 0.000 0.294 146 I C 1.157 177.191 176.117 -0.139 0.000 1.210 146 I CA 0.633 61.715 61.300 -0.362 0.000 1.430 146 I CB 0.380 37.943 38.000 -0.729 0.000 1.356 146 I HN 0.917 nan 8.210 nan 0.000 0.563 147 S N 3.937 119.649 115.700 0.019 0.000 2.686 147 S HA 0.197 4.665 4.470 -0.004 0.000 0.270 147 S C 1.308 175.920 174.600 0.021 0.000 1.194 147 S CA -0.108 58.120 58.200 0.046 0.000 0.990 147 S CB 1.533 64.802 63.200 0.114 0.000 1.029 147 S HN 0.715 nan 8.310 nan 0.000 0.560 148 S N 0.594 116.315 115.700 0.036 0.000 2.368 148 S HA -0.138 4.330 4.470 -0.004 0.000 0.225 148 S C 0.620 175.245 174.600 0.042 0.000 1.030 148 S CA 1.172 59.391 58.200 0.031 0.000 0.999 148 S CB -1.007 62.214 63.200 0.036 0.000 0.844 148 S HN 0.854 nan 8.310 nan 0.000 0.459 149 D N 1.255 121.692 120.400 0.062 0.000 2.881 149 D HA 0.259 4.896 4.640 -0.004 0.000 0.240 149 D C -0.073 176.276 176.300 0.082 0.000 1.249 149 D CA -0.121 53.920 54.000 0.068 0.000 0.839 149 D CB -0.370 40.471 40.800 0.069 0.000 1.042 149 D HN 0.530 nan 8.370 nan 0.000 0.475 150 N N -0.454 118.280 118.700 0.056 0.000 2.612 150 N HA 0.141 4.879 4.740 -0.004 0.000 0.224 150 N C 0.131 175.654 175.510 0.022 0.000 1.051 150 N CA -0.056 53.023 53.050 0.049 0.000 0.889 150 N CB 0.428 38.917 38.487 0.004 0.000 1.449 150 N HN 0.027 nan 8.380 nan 0.000 0.442 151 L N 1.910 123.121 121.223 -0.020 0.000 2.326 151 L HA 0.379 4.717 4.340 -0.004 0.000 0.278 151 L C -0.025 176.893 176.870 0.079 0.000 1.092 151 L CA -0.324 54.520 54.840 0.006 0.000 0.810 151 L CB 0.923 42.949 42.059 -0.055 0.000 1.153 151 L HN 0.250 nan 8.230 nan 0.000 0.439 152 Q N 2.345 122.231 119.800 0.143 0.000 2.495 152 Q HA 0.702 5.039 4.340 -0.004 0.000 0.287 152 Q C -1.236 174.917 176.000 0.255 0.000 1.078 152 Q CA -1.115 54.807 55.803 0.200 0.000 0.793 152 Q CB 1.769 30.628 28.738 0.203 0.000 1.459 152 Q HN 0.396 nan 8.270 nan 0.000 0.422 153 L N 1.373 122.780 121.223 0.306 0.000 2.464 153 L HA 0.405 4.742 4.340 -0.004 0.000 0.264 153 L C -1.931 175.112 176.870 0.288 0.000 1.199 153 L CA -1.961 53.051 54.840 0.287 0.000 0.818 153 L CB -0.174 42.142 42.059 0.428 0.000 1.102 153 L HN 0.545 nan 8.230 nan 0.000 0.473 154 P HA 0.014 nan 4.420 nan 0.000 0.272 154 P C -0.848 176.424 177.300 -0.047 0.000 1.230 154 P CA -0.348 62.744 63.100 -0.014 0.000 0.788 154 P CB 0.512 32.097 31.700 -0.191 0.000 0.949 155 E N 1.106 121.339 120.200 0.055 0.000 2.029 155 E HA 0.161 4.508 4.350 -0.004 0.000 0.276 155 E C -0.604 175.796 176.600 -0.334 0.000 1.163 155 E CA 0.137 56.477 56.400 -0.100 0.000 0.909 155 E CB -0.937 28.807 29.700 0.073 0.000 1.046 155 E HN 0.277 nan 8.360 nan 0.000 0.406 156 L N 5.553 126.270 121.223 -0.843 0.000 2.657 156 L HA 0.332 4.669 4.340 -0.004 0.000 0.239 156 L C 0.093 177.017 176.870 0.090 0.000 1.215 156 L CA -0.409 54.155 54.840 -0.461 0.000 1.161 156 L CB -0.148 41.544 42.059 -0.612 0.000 1.436 156 L HN 0.114 nan 8.230 nan 0.000 0.414 157 K N 0.636 121.065 120.400 0.049 0.000 2.281 157 K HA 0.419 4.737 4.320 -0.004 0.000 0.242 157 K C -0.271 176.058 176.600 -0.453 0.000 0.971 157 K CA -0.845 55.398 56.287 -0.075 0.000 0.834 157 K CB 2.116 34.584 32.500 -0.052 0.000 1.181 157 K HN 0.162 nan 8.250 nan 0.000 0.435 176 P HA 0.478 nan 4.420 nan 0.000 0.268 176 P C -0.879 176.345 177.300 -0.127 0.000 1.282 176 P CA 0.582 63.607 63.100 -0.125 0.000 0.880 176 P CB 0.400 32.051 31.700 -0.081 0.000 0.971 177 D N 2.145 122.473 120.400 -0.119 0.000 2.517 177 D HA 0.120 4.757 4.640 -0.004 0.000 0.263 177 D C 0.996 177.258 176.300 -0.063 0.000 1.233 177 D CA -0.441 53.499 54.000 -0.100 0.000 0.849 177 D CB 0.398 41.119 40.800 -0.131 0.000 1.261 177 D HN -0.045 nan 8.370 nan 0.000 0.516 178 R N 0.374 120.850 120.500 -0.039 0.000 2.105 178 R HA -0.122 4.215 4.340 -0.004 0.000 0.239 178 R C 0.710 177.014 176.300 0.005 0.000 1.135 178 R CA 1.857 57.945 56.100 -0.020 0.000 0.967 178 R CB 0.068 30.362 30.300 -0.010 0.000 0.861 178 R HN 0.361 nan 8.270 nan 0.000 0.442 179 D N -1.558 118.862 120.400 0.034 0.000 2.340 179 D HA -0.065 4.573 4.640 -0.004 0.000 0.217 179 D C 0.080 176.470 176.300 0.150 0.000 1.081 179 D CA -0.176 53.882 54.000 0.097 0.000 0.842 179 D CB -0.577 40.306 40.800 0.138 0.000 0.934 179 D HN 0.146 nan 8.370 nan 0.000 0.511 180 N N 0.715 119.456 118.700 0.067 0.000 2.714 180 N HA -0.223 4.515 4.740 -0.004 0.000 0.250 180 N C -0.267 175.330 175.510 0.144 0.000 1.117 180 N CA 0.811 53.892 53.050 0.051 0.000 0.719 180 N CB -0.513 37.983 38.487 0.016 0.000 1.081 180 N HN 0.460 nan 8.380 nan 0.000 0.557 181 D N -1.271 119.201 120.400 0.120 0.000 2.347 181 D HA 0.141 4.778 4.640 -0.004 0.000 0.213 181 D C 1.593 177.772 176.300 -0.202 0.000 0.985 181 D CA 1.389 55.412 54.000 0.038 0.000 0.879 181 D CB -0.299 40.435 40.800 -0.111 0.000 0.919 181 D HN 0.507 nan 8.370 nan 0.000 0.526 182 G N 0.113 108.746 108.800 -0.278 0.000 2.232 182 G HA2 -0.226 3.732 3.960 -0.004 0.000 0.226 182 G HA3 -0.226 3.732 3.960 -0.004 0.000 0.226 182 G C 0.115 174.822 174.900 -0.321 0.000 0.996 182 G CA 0.033 44.821 45.100 -0.519 0.000 0.626 182 G HN 0.395 nan 8.290 nan 0.000 0.509 183 I N 2.704 123.162 120.570 -0.186 0.000 2.315 183 I HA 0.333 4.500 4.170 -0.004 0.000 0.291 183 I C -2.149 173.896 176.117 -0.120 0.000 1.006 183 I CA -2.311 58.906 61.300 -0.139 0.000 1.265 183 I CB 1.513 39.379 38.000 -0.224 0.000 1.387 183 I HN -0.151 nan 8.210 nan 0.000 0.475 184 P HA -0.000 nan 4.420 nan 0.000 0.264 184 P C 0.086 177.340 177.300 -0.076 0.000 1.193 184 P CA 0.028 63.053 63.100 -0.125 0.000 0.763 184 P CB 0.507 32.123 31.700 -0.140 0.000 0.810 185 D N 1.613 121.979 120.400 -0.058 0.000 2.200 185 D HA -0.222 4.416 4.640 -0.004 0.000 0.192 185 D C 1.845 178.151 176.300 0.010 0.000 1.008 185 D CA 2.284 56.273 54.000 -0.018 0.000 0.872 185 D CB -0.745 40.045 40.800 -0.017 0.000 0.923 185 D HN 0.455 nan 8.370 nan 0.000 0.447 186 S N 0.104 115.810 115.700 0.010 0.000 2.382 186 S HA -0.100 4.367 4.470 -0.004 0.000 0.228 186 S C 2.235 176.879 174.600 0.073 0.000 1.027 186 S CA 0.558 58.783 58.200 0.042 0.000 0.991 186 S CB -0.597 62.631 63.200 0.047 0.000 0.823 186 S HN 0.270 nan 8.310 nan 0.000 0.469 187 L N 1.253 122.510 121.223 0.057 0.000 2.072 187 L HA -0.025 4.312 4.340 -0.004 0.000 0.205 187 L C 2.958 179.971 176.870 0.239 0.000 1.079 187 L CA 1.559 56.468 54.840 0.114 0.000 0.752 187 L CB -0.672 41.378 42.059 -0.015 0.000 0.906 187 L HN 0.443 nan 8.230 nan 0.000 0.436 188 E N -0.381 119.901 120.200 0.136 0.000 2.160 188 E HA -0.192 4.155 4.350 -0.004 0.000 0.195 188 E C 2.176 178.904 176.600 0.214 0.000 0.991 188 E CA 1.192 57.746 56.400 0.256 0.000 0.810 188 E CB 0.004 29.778 29.700 0.124 0.000 0.742 188 E HN 0.324 nan 8.360 nan 0.000 0.466 189 V N 0.715 120.712 119.914 0.137 0.000 2.599 189 V HA -0.116 4.001 4.120 -0.004 0.000 0.245 189 V C 1.733 177.883 176.094 0.092 0.000 1.046 189 V CA 1.379 63.736 62.300 0.095 0.000 1.065 189 V CB -0.056 31.807 31.823 0.067 0.000 0.703 189 V HN 0.121 nan 8.190 nan 0.000 0.464 190 E N -0.405 119.867 120.200 0.121 0.000 2.276 190 E HA 0.386 4.733 4.350 -0.004 0.000 0.193 190 E C 0.841 177.527 176.600 0.143 0.000 0.983 190 E CA 0.645 57.120 56.400 0.124 0.000 0.861 190 E CB 0.664 30.447 29.700 0.138 0.000 0.817 190 E HN 0.579 nan 8.360 nan 0.000 0.485 191 G N 0.250 109.165 108.800 0.192 0.000 2.576 191 G HA2 -0.011 3.946 3.960 -0.004 0.000 0.686 191 G HA3 -0.011 3.946 3.960 -0.004 0.000 0.686 191 G C -1.367 173.720 174.900 0.312 0.000 1.242 191 G CA -0.592 44.587 45.100 0.131 0.000 0.819 191 G HN 0.147 nan 8.290 nan 0.000 0.655 192 Y N -1.897 118.502 120.300 0.164 0.000 2.571 192 Y HA 0.862 5.409 4.550 -0.004 0.000 0.341 192 Y C -0.043 176.017 175.900 0.266 0.000 1.076 192 Y CA -0.928 57.286 58.100 0.190 0.000 1.029 192 Y CB 1.390 39.911 38.460 0.102 0.000 1.308 192 Y HN 0.909 nan 8.280 nan 0.000 0.461 193 T N 1.976 116.721 114.554 0.319 0.000 2.902 193 T HA 0.647 4.995 4.350 -0.004 0.000 0.283 193 T C -1.103 173.721 174.700 0.205 0.000 1.009 193 T CA -0.475 61.775 62.100 0.251 0.000 1.051 193 T CB 0.708 69.554 68.868 -0.037 0.000 0.999 193 T HN 1.195 nan 8.240 nan 0.000 0.474 194 V N 2.260 122.251 119.914 0.129 0.000 2.409 194 V HA 0.710 4.828 4.120 -0.004 0.000 0.291 194 V C -0.817 175.311 176.094 0.057 0.000 1.020 194 V CA -0.931 61.385 62.300 0.027 0.000 0.848 194 V CB 1.441 33.156 31.823 -0.180 0.000 0.990 194 V HN 0.836 nan 8.190 nan 0.000 0.430 195 D N 3.500 123.947 120.400 0.078 0.000 2.375 195 D HA 0.572 5.209 4.640 -0.004 0.000 0.247 195 D C -0.710 175.595 176.300 0.008 0.000 1.061 195 D CA -0.288 53.744 54.000 0.053 0.000 0.834 195 D CB 2.276 43.122 40.800 0.075 0.000 1.247 195 D HN 0.540 nan 8.370 nan 0.000 0.489 196 V N 4.534 124.429 119.914 -0.032 0.000 2.432 196 V HA 0.307 4.425 4.120 -0.004 0.000 0.275 196 V C 0.765 176.784 176.094 -0.124 0.000 1.043 196 V CA -0.423 61.842 62.300 -0.058 0.000 0.925 196 V CB 1.309 33.106 31.823 -0.043 0.000 0.985 196 V HN 0.490 nan 8.190 nan 0.000 0.466 197 K N 3.633 123.933 120.400 -0.167 0.000 2.779 197 K HA 0.297 4.614 4.320 -0.004 0.000 0.272 197 K C 1.542 178.072 176.600 -0.117 0.000 0.983 197 K CA 0.204 56.355 56.287 -0.227 0.000 1.543 197 K CB -0.132 32.146 32.500 -0.371 0.000 2.262 197 K HN 0.652 nan 8.250 nan 0.000 0.837 198 N N 0.314 118.958 118.700 -0.094 0.000 2.220 198 N HA -0.083 4.655 4.740 -0.004 0.000 0.182 198 N C 0.849 176.343 175.510 -0.027 0.000 1.023 198 N CA 1.689 54.709 53.050 -0.050 0.000 0.856 198 N CB -0.046 38.419 38.487 -0.037 0.000 0.997 198 N HN 0.302 nan 8.380 nan 0.000 0.429 199 K N -0.496 119.897 120.400 -0.011 0.000 2.354 199 K HA 0.277 4.594 4.320 -0.004 0.000 0.210 199 K C 0.305 176.916 176.600 0.018 0.000 1.184 199 K CA -0.461 55.830 56.287 0.006 0.000 0.880 199 K CB 0.216 32.729 32.500 0.023 0.000 1.328 199 K HN -0.076 nan 8.250 nan 0.000 0.466 200 R N 2.192 122.725 120.500 0.054 0.000 2.619 200 R HA 0.013 4.350 4.340 -0.004 0.000 0.268 200 R C -0.370 175.992 176.300 0.104 0.000 0.990 200 R CA 0.581 56.757 56.100 0.126 0.000 1.092 200 R CB -0.191 30.278 30.300 0.282 0.000 0.935 200 R HN 0.085 nan 8.270 nan 0.000 0.415 201 T N 3.709 118.335 114.554 0.119 0.000 2.795 201 T HA 0.359 4.707 4.350 -0.004 0.000 0.282 201 T C -0.545 174.342 174.700 0.311 0.000 0.980 201 T CA -0.296 61.871 62.100 0.111 0.000 1.012 201 T CB 0.416 69.260 68.868 -0.041 0.000 0.936 201 T HN 0.177 nan 8.240 nan 0.000 0.457 202 F N 2.783 122.700 119.950 -0.056 0.000 2.420 202 F HA 0.530 5.054 4.527 -0.004 0.000 0.342 202 F C 0.053 175.835 175.800 -0.031 0.000 1.113 202 F CA -1.643 56.330 58.000 -0.044 0.000 1.059 202 F CB 1.082 40.062 39.000 -0.033 0.000 1.128 202 F HN 0.280 nan 8.300 nan 0.000 0.475 203 L N 3.399 124.651 121.223 0.049 0.000 2.319 203 L HA 0.611 4.949 4.340 -0.004 0.000 0.281 203 L C -0.769 176.119 176.870 0.031 0.000 1.005 203 L CA 0.168 55.033 54.840 0.041 0.000 0.828 203 L CB 0.917 42.960 42.059 -0.026 0.000 1.227 203 L HN 0.559 nan 8.230 nan 0.000 0.415 204 S N 5.016 120.785 115.700 0.114 0.000 2.569 204 S HA 0.618 5.086 4.470 -0.004 0.000 0.280 204 S C -2.767 171.935 174.600 0.169 0.000 1.111 204 S CA -1.009 57.257 58.200 0.110 0.000 0.887 204 S CB 2.379 65.662 63.200 0.139 0.000 1.095 204 S HN 0.457 nan 8.310 nan 0.000 0.476 205 P HA 0.030 nan 4.420 nan 0.000 0.271 205 P C -0.615 176.841 177.300 0.261 0.000 1.218 205 P CA -0.406 62.833 63.100 0.232 0.000 0.780 205 P CB 0.485 32.298 31.700 0.189 0.000 0.901 206 W N 4.635 125.993 121.300 0.098 0.000 2.303 206 W HA 0.266 4.923 4.660 -0.004 0.000 0.318 206 W C -1.295 175.364 176.519 0.233 0.000 1.362 206 W CA 0.053 57.460 57.345 0.103 0.000 1.234 206 W CB 0.221 29.718 29.460 0.062 0.000 1.248 206 W HN 0.217 nan 8.180 nan 0.000 0.546 207 I N 5.270 125.772 120.570 -0.113 0.000 2.447 207 I HA 0.018 4.185 4.170 -0.004 0.000 0.287 207 I C 1.209 177.015 176.117 -0.519 0.000 1.023 207 I CA -0.041 61.139 61.300 -0.200 0.000 1.083 207 I CB 2.180 40.116 38.000 -0.108 0.000 1.245 207 I HN 0.404 nan 8.210 nan 0.000 0.434 208 S N 4.176 119.711 115.700 -0.276 0.000 2.401 208 S HA -0.273 4.195 4.470 -0.004 0.000 0.236 208 S C 1.426 175.912 174.600 -0.191 0.000 1.058 208 S CA 2.404 60.524 58.200 -0.134 0.000 1.151 208 S CB -0.448 62.776 63.200 0.040 0.000 1.049 208 S HN 0.862 nan 8.310 nan 0.000 0.432 209 N N 0.409 119.010 118.700 -0.165 0.000 2.434 209 N HA 0.119 4.856 4.740 -0.004 0.000 0.196 209 N C 1.112 176.494 175.510 -0.212 0.000 1.183 209 N CA 0.337 53.302 53.050 -0.142 0.000 0.849 209 N CB -0.020 38.417 38.487 -0.084 0.000 0.992 209 N HN 0.433 nan 8.380 nan 0.000 0.460 210 I N -0.492 119.851 120.570 -0.378 0.000 3.812 210 I HA 0.028 4.196 4.170 -0.004 0.000 0.292 210 I C 1.226 177.043 176.117 -0.501 0.000 1.206 210 I CA 0.141 61.157 61.300 -0.473 0.000 1.370 210 I CB 0.128 37.734 38.000 -0.656 0.000 1.328 210 I HN 0.045 nan 8.210 nan 0.000 0.453 211 H N 0.107 118.923 119.070 -0.423 0.000 2.547 211 H HA 0.068 4.621 4.556 -0.004 0.000 0.272 211 H C 1.772 176.962 175.328 -0.229 0.000 0.971 211 H CA 0.445 56.216 56.048 -0.461 0.000 1.245 211 H CB 0.407 29.589 29.762 -0.968 0.000 1.440 211 H HN 0.163 nan 8.280 nan 0.000 0.540 212 E N 1.600 121.749 120.200 -0.084 0.000 2.023 212 E HA -0.170 4.178 4.350 -0.004 0.000 0.196 212 E C 1.828 178.467 176.600 0.064 0.000 1.003 212 E CA 1.181 57.647 56.400 0.110 0.000 0.809 212 E CB 0.131 29.895 29.700 0.107 0.000 0.755 212 E HN 0.263 nan 8.360 nan 0.000 0.449 213 K N 0.034 120.433 120.400 -0.001 0.000 2.173 213 K HA -0.224 4.094 4.320 -0.004 0.000 0.207 213 K C 1.860 178.470 176.600 0.017 0.000 1.046 213 K CA 1.412 57.698 56.287 -0.002 0.000 0.929 213 K CB -0.036 32.442 32.500 -0.036 0.000 0.720 213 K HN -0.066 nan 8.250 nan 0.000 0.453 214 K N -1.217 119.200 120.400 0.028 0.000 2.367 214 K HA 0.028 4.345 4.320 -0.004 0.000 0.194 214 K C 0.437 177.083 176.600 0.077 0.000 1.027 214 K CA 0.527 56.841 56.287 0.045 0.000 1.075 214 K CB 0.844 33.371 32.500 0.045 0.000 0.845 214 K HN 0.313 nan 8.250 nan 0.000 0.529 215 G N 1.468 110.330 108.800 0.104 0.000 2.160 215 G HA2 -0.228 3.729 3.960 -0.004 0.000 0.244 215 G HA3 -0.228 3.729 3.960 -0.004 0.000 0.244 215 G C -0.342 174.636 174.900 0.130 0.000 1.022 215 G CA 0.232 45.398 45.100 0.109 0.000 0.741 215 G HN 0.130 nan 8.290 nan 0.000 0.508 216 L N 0.303 121.639 121.223 0.188 0.000 2.352 216 L HA 0.836 5.174 4.340 -0.004 0.000 0.269 216 L C 0.965 177.983 176.870 0.247 0.000 1.034 216 L CA -0.524 54.441 54.840 0.209 0.000 0.806 216 L CB 1.239 43.435 42.059 0.229 0.000 1.244 216 L HN 0.257 nan 8.230 nan 0.000 0.447 217 T N -1.896 112.721 114.554 0.104 0.000 2.913 217 T HA 0.316 4.664 4.350 -0.004 0.000 0.287 217 T C -0.196 174.262 174.700 -0.404 0.000 1.008 217 T CA -0.931 61.047 62.100 -0.203 0.000 1.067 217 T CB 1.112 69.722 68.868 -0.430 0.000 0.996 217 T HN 0.607 nan 8.240 nan 0.000 0.513 218 K N 2.292 122.184 120.400 -0.847 0.000 2.284 218 K HA 0.196 4.514 4.320 -0.004 0.000 0.287 218 K C -1.189 174.882 176.600 -0.882 0.000 1.081 218 K CA -0.570 55.019 56.287 -1.162 0.000 0.910 218 K CB 0.039 31.383 32.500 -1.927 0.000 1.088 218 K HN 0.642 nan 8.250 nan 0.000 0.478 219 Y N 3.047 122.943 120.300 -0.674 0.000 2.299 219 Y HA 0.257 4.804 4.550 -0.004 0.000 0.326 219 Y C 0.264 175.705 175.900 -0.765 0.000 1.164 219 Y CA -0.207 57.403 58.100 -0.818 0.000 1.234 219 Y CB 1.190 38.926 38.460 -1.205 0.000 1.219 219 Y HN 0.339 nan 8.280 nan 0.000 0.497 220 K N 1.563 121.798 120.400 -0.276 0.000 2.426 220 K HA 0.728 5.045 4.320 -0.004 0.000 0.251 220 K C -1.171 175.478 176.600 0.081 0.000 0.941 220 K CA -0.841 55.404 56.287 -0.071 0.000 0.808 220 K CB 2.222 34.688 32.500 -0.057 0.000 1.265 220 K HN 0.752 nan 8.250 nan 0.000 0.432 221 S N -0.520 115.295 115.700 0.192 0.000 2.638 221 S HA 0.331 4.799 4.470 -0.004 0.000 0.274 221 S C -0.830 173.845 174.600 0.124 0.000 1.157 221 S CA -0.946 57.353 58.200 0.166 0.000 0.826 221 S CB 1.638 64.963 63.200 0.208 0.000 1.139 221 S HN 0.375 nan 8.310 nan 0.000 0.474 222 S N 2.415 118.172 115.700 0.096 0.000 2.510 222 S HA 0.331 4.799 4.470 -0.004 0.000 0.279 222 S C -1.505 173.137 174.600 0.071 0.000 1.284 222 S CA -1.603 56.643 58.200 0.076 0.000 1.059 222 S CB 0.371 63.614 63.200 0.071 0.000 0.901 222 S HN 0.576 nan 8.310 nan 0.000 0.491 223 P HA 0.036 nan 4.420 nan 0.000 0.233 223 P C 0.396 177.722 177.300 0.044 0.000 1.167 223 P CA 0.586 63.712 63.100 0.042 0.000 0.770 223 P CB 0.254 31.973 31.700 0.032 0.000 0.837 224 E N 0.159 120.390 120.200 0.052 0.000 2.472 224 E HA 0.104 4.451 4.350 -0.004 0.000 0.196 224 E C 0.301 176.950 176.600 0.082 0.000 1.033 224 E CA 0.414 56.847 56.400 0.054 0.000 0.886 224 E CB 0.371 30.096 29.700 0.042 0.000 0.944 224 E HN 0.446 nan 8.360 nan 0.000 0.492 225 K N 0.097 120.557 120.400 0.100 0.000 2.463 225 K HA 0.136 4.453 4.320 -0.004 0.000 0.255 225 K C -0.186 176.523 176.600 0.182 0.000 0.942 225 K CA -0.585 55.788 56.287 0.142 0.000 0.814 225 K CB 1.766 34.338 32.500 0.119 0.000 1.122 225 K HN -0.095 nan 8.250 nan 0.000 0.425 226 W N 3.281 124.605 121.300 0.040 0.000 2.335 226 W HA -0.132 4.525 4.660 -0.004 0.000 0.311 226 W C 0.668 177.238 176.519 0.085 0.000 1.213 226 W CA 1.421 58.798 57.345 0.053 0.000 1.274 226 W CB 0.370 29.854 29.460 0.040 0.000 1.148 226 W HN 0.420 nan 8.180 nan 0.000 0.498 227 S N -0.146 115.685 115.700 0.217 0.000 2.520 227 S HA 0.246 4.713 4.470 -0.004 0.000 0.324 227 S C 0.764 175.428 174.600 0.106 0.000 1.069 227 S CA -0.123 58.105 58.200 0.047 0.000 1.121 227 S CB 1.113 64.383 63.200 0.117 0.000 0.971 227 S HN 0.112 nan 8.310 nan 0.000 0.463 228 T N 4.265 118.864 114.554 0.076 0.000 2.803 228 T HA -0.099 4.248 4.350 -0.004 0.000 0.269 228 T C 1.848 176.608 174.700 0.099 0.000 1.052 228 T CA 1.635 63.791 62.100 0.093 0.000 1.136 228 T CB -0.250 68.675 68.868 0.096 0.000 0.864 228 T HN 0.764 nan 8.240 nan 0.000 0.467 229 A N 0.472 123.359 122.820 0.112 0.000 2.235 229 A HA 0.351 4.669 4.320 -0.004 0.000 0.208 229 A C 1.418 179.069 177.584 0.113 0.000 1.172 229 A CA 0.695 52.802 52.037 0.116 0.000 0.786 229 A CB -0.330 18.758 19.000 0.147 0.000 0.804 229 A HN 0.306 nan 8.150 nan 0.000 0.479 230 S N -0.187 115.586 115.700 0.123 0.000 3.586 230 S HA -0.161 4.307 4.470 -0.004 0.000 0.309 230 S C -0.070 174.612 174.600 0.137 0.000 1.195 230 S CA 1.018 59.292 58.200 0.124 0.000 0.895 230 S CB -1.842 61.410 63.200 0.085 0.000 0.983 230 S HN 1.058 nan 8.310 nan 0.000 0.563 231 D N -0.349 120.148 120.400 0.161 0.000 2.569 231 D HA 0.646 5.284 4.640 -0.004 0.000 0.266 231 D C -2.294 174.040 176.300 0.057 0.000 1.164 231 D CA -1.981 52.112 54.000 0.156 0.000 1.071 231 D CB 0.206 41.169 40.800 0.272 0.000 1.183 231 D HN 0.035 nan 8.370 nan 0.000 0.613 232 P HA 0.138 nan 4.420 nan 0.000 0.249 232 P C -0.976 176.195 177.300 -0.215 0.000 1.229 232 P CA 0.304 63.197 63.100 -0.345 0.000 0.788 232 P CB -0.173 31.032 31.700 -0.824 0.000 1.072 233 Y N -0.437 119.974 120.300 0.185 0.000 2.350 233 Y HA 0.422 4.970 4.550 -0.004 0.000 0.338 233 Y C 1.118 176.742 175.900 -0.460 0.000 0.961 233 Y CA -1.631 56.451 58.100 -0.030 0.000 1.100 233 Y CB 0.849 39.319 38.460 0.016 0.000 1.179 233 Y HN -0.223 nan 8.280 nan 0.000 0.454 234 S N 0.594 115.748 115.700 -0.910 0.000 2.600 234 S HA 0.069 4.536 4.470 -0.004 0.000 0.265 234 S C 0.609 174.922 174.600 -0.478 0.000 1.325 234 S CA -0.435 56.979 58.200 -1.309 0.000 1.002 234 S CB 0.813 63.008 63.200 -1.675 0.000 0.921 234 S HN 0.662 nan 8.310 nan 0.000 0.554 235 D N 0.486 120.675 120.400 -0.352 0.000 2.123 235 D HA -0.103 4.534 4.640 -0.004 0.000 0.196 235 D C 1.345 177.603 176.300 -0.070 0.000 0.992 235 D CA 1.295 55.225 54.000 -0.116 0.000 0.833 235 D CB -0.421 40.360 40.800 -0.032 0.000 0.954 235 D HN 0.639 nan 8.370 nan 0.000 0.455 236 F N 1.574 121.387 119.950 -0.229 0.000 2.163 236 F HA -0.077 4.448 4.527 -0.004 0.000 0.297 236 F C 2.196 177.905 175.800 -0.152 0.000 1.094 236 F CA 1.212 59.111 58.000 -0.168 0.000 1.290 236 F CB 0.010 38.939 39.000 -0.118 0.000 1.017 236 F HN -0.136 nan 8.300 nan 0.000 0.483 237 E N 0.178 120.317 120.200 -0.102 0.000 2.077 237 E HA -0.228 4.120 4.350 -0.004 0.000 0.193 237 E C 2.174 178.603 176.600 -0.284 0.000 0.989 237 E CA 1.449 57.707 56.400 -0.237 0.000 0.800 237 E CB -0.106 29.526 29.700 -0.113 0.000 0.746 237 E HN 0.391 nan 8.360 nan 0.000 0.452 238 K N 0.227 120.508 120.400 -0.198 0.000 1.991 238 K HA -0.144 4.174 4.320 -0.004 0.000 0.212 238 K C 2.155 178.623 176.600 -0.221 0.000 1.049 238 K CA 1.763 57.950 56.287 -0.166 0.000 0.932 238 K CB -0.162 32.290 32.500 -0.080 0.000 0.717 238 K HN 0.151 nan 8.250 nan 0.000 0.441 239 V N -2.237 117.515 119.914 -0.270 0.000 3.573 239 V HA 0.012 4.130 4.120 -0.004 0.000 0.270 239 V C 1.327 177.212 176.094 -0.348 0.000 1.221 239 V CA 1.340 63.447 62.300 -0.321 0.000 1.163 239 V CB 0.330 31.931 31.823 -0.369 0.000 0.847 239 V HN 0.149 nan 8.190 nan 0.000 0.468 240 T N -0.008 114.289 114.554 -0.428 0.000 2.975 240 T HA 0.426 4.773 4.350 -0.004 0.000 0.257 240 T C 1.386 175.877 174.700 -0.349 0.000 1.003 240 T CA 0.876 62.689 62.100 -0.479 0.000 0.932 240 T CB 0.076 68.386 68.868 -0.929 0.000 1.087 240 T HN 1.107 nan 8.240 nan 0.000 0.512 241 G N 2.271 110.887 108.800 -0.307 0.000 2.143 241 G HA2 -0.250 3.708 3.960 -0.004 0.000 0.248 241 G HA3 -0.250 3.708 3.960 -0.004 0.000 0.248 241 G C 0.234 174.975 174.900 -0.266 0.000 0.991 241 G CA -0.156 44.806 45.100 -0.230 0.000 0.689 241 G HN 0.470 nan 8.290 nan 0.000 0.522 242 R N -0.004 120.242 120.500 -0.422 0.000 3.701 242 R HA 0.667 5.005 4.340 -0.004 0.000 0.210 242 R C 0.195 176.202 176.300 -0.488 0.000 1.598 242 R CA 0.162 55.868 56.100 -0.658 0.000 1.427 242 R CB 0.078 29.605 30.300 -1.288 0.000 1.339 242 R HN 0.554 nan 8.270 nan 0.000 0.720 243 I N -0.969 119.483 120.570 -0.196 0.000 2.882 243 I HA 0.119 4.286 4.170 -0.004 0.000 0.298 243 I C -1.233 174.842 176.117 -0.070 0.000 1.462 243 I CA -0.976 60.246 61.300 -0.130 0.000 1.000 243 I CB 2.023 39.870 38.000 -0.255 0.000 1.340 243 I HN 0.170 nan 8.210 nan 0.000 0.462 244 D N 6.137 126.509 120.400 -0.046 0.000 2.662 244 D HA -0.118 4.519 4.640 -0.004 0.000 0.237 244 D C 1.153 177.440 176.300 -0.022 0.000 1.154 244 D CA 0.538 54.551 54.000 0.022 0.000 0.861 244 D CB 0.966 41.821 40.800 0.092 0.000 1.146 244 D HN 0.592 nan 8.370 nan 0.000 0.518 245 K N 3.818 124.228 120.400 0.017 0.000 2.442 245 K HA -0.212 4.106 4.320 -0.004 0.000 0.200 245 K C 0.313 176.913 176.600 -0.000 0.000 1.045 245 K CA 1.037 57.325 56.287 0.002 0.000 0.937 245 K CB 0.030 32.542 32.500 0.020 0.000 0.757 245 K HN 0.363 nan 8.250 nan 0.000 0.474 246 N N 0.959 119.672 118.700 0.022 0.000 2.299 246 N HA 0.033 4.770 4.740 -0.004 0.000 0.187 246 N C -0.255 175.245 175.510 -0.017 0.000 1.099 246 N CA 0.004 53.061 53.050 0.012 0.000 0.867 246 N CB 0.658 39.169 38.487 0.041 0.000 0.974 246 N HN -0.049 nan 8.380 nan 0.000 0.477 247 V N 2.066 121.950 119.914 -0.049 0.000 2.585 247 V HA -0.021 4.096 4.120 -0.004 0.000 0.296 247 V C 0.783 176.838 176.094 -0.065 0.000 1.035 247 V CA 0.023 62.274 62.300 -0.082 0.000 1.084 247 V CB 1.043 32.722 31.823 -0.240 0.000 0.953 247 V HN 0.129 nan 8.190 nan 0.000 0.483 248 S N 8.061 123.731 115.700 -0.050 0.000 2.558 248 S HA 0.045 4.512 4.470 -0.004 0.000 0.291 248 S C -1.072 173.510 174.600 -0.031 0.000 1.306 248 S CA -0.528 57.646 58.200 -0.043 0.000 1.056 248 S CB 0.778 63.946 63.200 -0.054 0.000 0.836 248 S HN 0.744 nan 8.310 nan 0.000 0.504 249 P HA -0.181 nan 4.420 nan 0.000 0.217 249 P C 1.488 178.798 177.300 0.016 0.000 1.150 249 P CA 1.064 64.160 63.100 -0.005 0.000 0.832 249 P CB 0.003 31.704 31.700 0.002 0.000 0.787 250 E N 0.914 121.117 120.200 0.006 0.000 2.153 250 E HA -0.134 4.213 4.350 -0.004 0.000 0.194 250 E C 1.710 178.331 176.600 0.035 0.000 0.988 250 E CA 1.503 57.910 56.400 0.010 0.000 0.811 250 E CB -1.190 28.483 29.700 -0.046 0.000 0.746 250 E HN 0.159 nan 8.360 nan 0.000 0.466 251 A N 1.090 123.922 122.820 0.020 0.000 2.235 251 A HA 0.056 4.373 4.320 -0.004 0.000 0.208 251 A C 1.916 179.542 177.584 0.070 0.000 1.172 251 A CA 0.185 52.257 52.037 0.059 0.000 0.786 251 A CB -0.484 18.551 19.000 0.058 0.000 0.804 251 A HN 0.122 nan 8.150 nan 0.000 0.479 252 R N -0.668 119.863 120.500 0.052 0.000 2.313 252 R HA 0.028 4.366 4.340 -0.004 0.000 0.199 252 R C 0.407 176.760 176.300 0.088 0.000 0.958 252 R CA 0.033 56.148 56.100 0.024 0.000 1.047 252 R CB -0.050 30.235 30.300 -0.025 0.000 0.955 252 R HN 0.589 nan 8.270 nan 0.000 0.481 253 H N 0.965 120.081 119.070 0.076 0.000 2.580 253 H HA 0.111 4.664 4.556 -0.004 0.000 0.322 253 H C -1.964 173.432 175.328 0.113 0.000 1.082 253 H CA -2.323 53.818 56.048 0.156 0.000 1.383 253 H CB 1.837 31.670 29.762 0.119 0.000 1.450 253 H HN -0.167 nan 8.280 nan 0.000 0.505 254 P HA -0.038 nan 4.420 nan 0.000 0.226 254 P C 1.149 178.599 177.300 0.250 0.000 1.153 254 P CA 0.827 64.032 63.100 0.175 0.000 0.777 254 P CB 0.270 32.037 31.700 0.110 0.000 0.794 255 L N -2.116 119.372 121.223 0.441 0.000 2.592 255 L HA 0.115 4.452 4.340 -0.004 0.000 0.227 255 L C 0.298 177.231 176.870 0.106 0.000 1.127 255 L CA -0.012 54.958 54.840 0.218 0.000 0.884 255 L CB 0.051 42.204 42.059 0.156 0.000 1.065 255 L HN -0.232 nan 8.230 nan 0.000 0.457 256 V N 0.761 120.753 119.914 0.130 0.000 2.398 256 V HA 0.502 4.620 4.120 -0.004 0.000 0.286 256 V C 0.569 176.749 176.094 0.144 0.000 1.026 256 V CA -0.878 61.462 62.300 0.066 0.000 0.868 256 V CB 1.417 33.238 31.823 -0.004 0.000 0.982 256 V HN 0.183 nan 8.190 nan 0.000 0.443 257 A N 4.060 126.988 122.820 0.179 0.000 2.440 257 A HA 0.689 5.006 4.320 -0.004 0.000 0.251 257 A C 0.548 178.350 177.584 0.362 0.000 1.089 257 A CA 0.143 52.354 52.037 0.289 0.000 0.779 257 A CB 0.392 19.571 19.000 0.299 0.000 1.022 257 A HN 1.360 nan 8.150 nan 0.000 0.492 258 A N 2.815 125.895 122.820 0.434 0.000 2.280 258 A HA 0.670 4.988 4.320 -0.004 0.000 0.320 258 A C -0.603 177.359 177.584 0.629 0.000 1.366 258 A CA -0.416 51.896 52.037 0.458 0.000 0.938 258 A CB -0.327 19.012 19.000 0.565 0.000 1.157 258 A HN 1.605 nan 8.150 nan 0.000 0.536 259 Y N 0.529 120.909 120.300 0.133 0.000 2.609 259 Y HA 0.783 5.331 4.550 -0.004 0.000 0.336 259 Y C -3.498 172.187 175.900 -0.357 0.000 1.129 259 Y CA -3.451 54.534 58.100 -0.192 0.000 1.040 259 Y CB 0.804 39.246 38.460 -0.031 0.000 1.310 259 Y HN 0.333 nan 8.280 nan 0.000 0.460 260 P HA 0.519 nan 4.420 nan 0.000 0.282 260 P C -0.925 176.055 177.300 -0.532 0.000 1.249 260 P CA -0.113 62.558 63.100 -0.716 0.000 0.806 260 P CB 1.517 32.597 31.700 -1.033 0.000 0.984 261 I N 1.689 121.996 120.570 -0.438 0.000 2.497 261 I HA 0.301 4.468 4.170 -0.004 0.000 0.284 261 I C -0.876 175.154 176.117 -0.144 0.000 1.060 261 I CA -0.817 60.375 61.300 -0.180 0.000 1.071 261 I CB 2.075 40.006 38.000 -0.114 0.000 1.216 261 I HN -0.055 nan 8.210 nan 0.000 0.442 262 V N 5.794 125.672 119.914 -0.060 0.000 2.540 262 V HA 0.528 4.645 4.120 -0.004 0.000 0.302 262 V C -0.672 175.508 176.094 0.144 0.000 1.035 262 V CA -0.548 61.722 62.300 -0.049 0.000 0.873 262 V CB 1.890 33.648 31.823 -0.109 0.000 0.992 262 V HN 0.885 nan 8.190 nan 0.000 0.428 263 H N 1.911 121.009 119.070 0.046 0.000 2.908 263 H HA 0.865 5.418 4.556 -0.004 0.000 0.350 263 H C -1.311 174.029 175.328 0.020 0.000 1.217 263 H CA -1.172 54.908 56.048 0.053 0.000 1.168 263 H CB 1.768 31.549 29.762 0.032 0.000 1.891 263 H HN 0.301 nan 8.280 nan 0.000 0.566 264 V N 1.161 121.106 119.914 0.052 0.000 2.472 264 V HA 0.206 4.323 4.120 -0.004 0.000 0.290 264 V C -0.351 175.764 176.094 0.035 0.000 1.037 264 V CA -0.490 61.735 62.300 -0.126 0.000 0.908 264 V CB 1.355 33.065 31.823 -0.189 0.000 0.985 264 V HN 0.880 nan 8.190 nan 0.000 0.454 265 D N 4.841 125.228 120.400 -0.022 0.000 2.408 265 D HA 0.343 4.980 4.640 -0.004 0.000 0.243 265 D C -0.688 175.622 176.300 0.016 0.000 1.075 265 D CA -0.473 53.572 54.000 0.075 0.000 0.832 265 D CB 1.788 42.671 40.800 0.138 0.000 1.162 265 D HN 0.499 nan 8.370 nan 0.000 0.515 266 M N 3.618 123.233 119.600 0.024 0.000 2.233 266 M HA 0.198 4.675 4.480 -0.004 0.000 0.355 266 M C 0.727 177.033 176.300 0.011 0.000 1.191 266 M CA -0.054 55.250 55.300 0.006 0.000 1.101 266 M CB 1.207 33.814 32.600 0.011 0.000 1.592 266 M HN 0.361 nan 8.290 nan 0.000 0.461 267 E N 2.319 122.516 120.200 -0.005 0.000 2.175 267 E HA 0.097 4.444 4.350 -0.004 0.000 0.195 267 E C -0.629 175.967 176.600 -0.006 0.000 0.934 267 E CA 0.346 56.739 56.400 -0.011 0.000 0.870 267 E CB 0.448 30.129 29.700 -0.032 0.000 0.838 267 E HN 0.824 nan 8.360 nan 0.000 0.474 268 N N 0.104 118.799 118.700 -0.009 0.000 2.484 268 N HA 0.433 5.171 4.740 -0.004 0.000 0.269 268 N C -1.543 173.958 175.510 -0.015 0.000 1.237 268 N CA -0.697 52.348 53.050 -0.010 0.000 0.838 268 N CB 1.873 40.350 38.487 -0.016 0.000 1.593 268 N HN 0.008 nan 8.380 nan 0.000 0.485 269 I N 0.331 120.887 120.570 -0.023 0.000 2.689 269 I HA 0.630 4.798 4.170 -0.004 0.000 0.299 269 I C -1.401 174.678 176.117 -0.064 0.000 1.059 269 I CA -1.286 59.993 61.300 -0.035 0.000 1.055 269 I CB 1.611 39.593 38.000 -0.031 0.000 1.243 269 I HN 0.767 nan 8.210 nan 0.000 0.425 270 I N 7.367 127.901 120.570 -0.060 0.000 2.466 270 I HA 0.443 4.610 4.170 -0.004 0.000 0.289 270 I C -1.874 174.197 176.117 -0.077 0.000 1.026 270 I CA -0.691 60.563 61.300 -0.076 0.000 1.078 270 I CB 1.439 39.410 38.000 -0.049 0.000 1.249 270 I HN 0.443 nan 8.210 nan 0.000 0.429 271 L N 7.164 128.316 121.223 -0.118 0.000 2.307 271 L HA 0.626 4.964 4.340 -0.004 0.000 0.284 271 L C -0.234 176.611 176.870 -0.041 0.000 1.023 271 L CA 0.007 54.808 54.840 -0.065 0.000 0.810 271 L CB 1.746 43.739 42.059 -0.110 0.000 1.231 271 L HN 0.750 nan 8.230 nan 0.000 0.423 272 S N 1.794 117.481 115.700 -0.020 0.000 2.588 272 S HA 0.578 5.045 4.470 -0.004 0.000 0.275 272 S C -0.721 173.840 174.600 -0.065 0.000 1.130 272 S CA -1.087 57.089 58.200 -0.040 0.000 0.855 272 S CB 1.665 64.848 63.200 -0.028 0.000 1.116 272 S HN 0.441 nan 8.310 nan 0.000 0.472 273 K N 0.676 121.029 120.400 -0.077 0.000 2.412 273 K HA 0.181 4.498 4.320 -0.004 0.000 0.281 273 K C -0.682 175.890 176.600 -0.046 0.000 1.027 273 K CA -0.141 56.097 56.287 -0.083 0.000 0.989 273 K CB 0.163 32.622 32.500 -0.067 0.000 0.935 273 K HN 0.591 nan 8.250 nan 0.000 0.475 274 N N 2.526 121.201 118.700 -0.040 0.000 2.455 274 N HA 0.115 4.852 4.740 -0.004 0.000 0.280 274 N C -1.096 174.405 175.510 -0.014 0.000 1.055 274 N CA -0.240 52.799 53.050 -0.019 0.000 0.961 274 N CB 1.203 39.684 38.487 -0.010 0.000 1.121 274 N HN 0.451 nan 8.380 nan 0.000 0.476 289 I N 2.947 123.447 120.570 -0.118 0.000 2.355 289 I HA 0.464 4.632 4.170 -0.004 0.000 0.288 289 I C 0.227 176.227 176.117 -0.196 0.000 0.999 289 I CA -0.241 60.938 61.300 -0.201 0.000 1.163 289 I CB 1.831 39.567 38.000 -0.441 0.000 1.316 289 I HN 0.414 nan 8.210 nan 0.000 0.454 290 S N 6.427 122.051 115.700 -0.125 0.000 2.433 290 S HA 0.570 5.038 4.470 -0.004 0.000 0.310 290 S C -0.428 174.129 174.600 -0.071 0.000 1.097 290 S CA -0.789 57.356 58.200 -0.091 0.000 1.103 290 S CB 0.680 63.849 63.200 -0.052 0.000 0.992 290 S HN 0.296 nan 8.310 nan 0.000 0.469 291 K N 2.730 123.091 120.400 -0.066 0.000 2.468 291 K HA 0.410 4.728 4.320 -0.004 0.000 0.252 291 K C -0.789 175.811 176.600 0.001 0.000 0.932 291 K CA -0.826 55.452 56.287 -0.015 0.000 0.794 291 K CB 1.350 33.856 32.500 0.009 0.000 1.241 291 K HN 0.453 nan 8.250 nan 0.000 0.428 292 N N 1.232 119.942 118.700 0.017 0.000 2.482 292 N HA 0.209 4.947 4.740 -0.004 0.000 0.260 292 N C -0.073 175.461 175.510 0.039 0.000 1.236 292 N CA 0.208 53.269 53.050 0.019 0.000 0.938 292 N CB 0.853 39.349 38.487 0.015 0.000 1.128 292 N HN 0.591 nan 8.380 nan 0.000 0.448 293 T N -2.684 111.890 114.554 0.033 0.000 2.907 293 T HA 0.680 5.028 4.350 -0.004 0.000 0.292 293 T C -0.468 174.257 174.700 0.041 0.000 1.043 293 T CA -0.856 61.271 62.100 0.046 0.000 1.003 293 T CB 1.206 70.099 68.868 0.042 0.000 1.084 293 T HN 0.222 nan 8.240 nan 0.000 0.483 294 S N 0.973 116.701 115.700 0.047 0.000 2.513 294 S HA 0.757 5.225 4.470 -0.004 0.000 0.299 294 S C -0.555 174.071 174.600 0.044 0.000 1.087 294 S CA -0.823 57.403 58.200 0.043 0.000 1.012 294 S CB 1.801 65.024 63.200 0.038 0.000 1.044 294 S HN 0.888 nan 8.310 nan 0.000 0.485 295 T N 2.042 116.629 114.554 0.054 0.000 2.863 295 T HA 0.647 4.994 4.350 -0.004 0.000 0.285 295 T C -0.650 174.080 174.700 0.051 0.000 1.009 295 T CA -0.583 61.553 62.100 0.059 0.000 0.989 295 T CB 1.560 70.482 68.868 0.090 0.000 1.004 295 T HN 0.442 nan 8.240 nan 0.000 0.455 296 S N 1.648 117.352 115.700 0.007 0.000 2.647 296 S HA 0.428 4.895 4.470 -0.004 0.000 0.300 296 S C -0.172 174.341 174.600 -0.145 0.000 1.129 296 S CA -0.815 57.355 58.200 -0.050 0.000 1.029 296 S CB 1.566 64.744 63.200 -0.037 0.000 1.007 296 S HN 0.622 nan 8.310 nan 0.000 0.484 297 R N 1.610 121.891 120.500 -0.364 0.000 2.640 297 R HA 0.182 4.520 4.340 -0.004 0.000 0.270 297 R C -0.360 175.831 176.300 -0.183 0.000 1.024 297 R CA 0.754 56.568 56.100 -0.477 0.000 1.085 297 R CB 0.324 30.176 30.300 -0.747 0.000 0.963 297 R HN 0.541 nan 8.270 nan 0.000 0.426 298 T N 1.654 116.148 114.554 -0.099 0.000 2.916 298 T HA 0.353 4.700 4.350 -0.004 0.000 0.292 298 T C -1.723 173.011 174.700 0.058 0.000 1.055 298 T CA -0.574 61.515 62.100 -0.019 0.000 1.009 298 T CB 0.994 69.848 68.868 -0.023 0.000 1.118 298 T HN 0.711 nan 8.240 nan 0.000 0.497 299 H N 0.162 119.209 119.070 -0.039 0.000 3.017 299 H HA 0.474 5.027 4.556 -0.004 0.000 0.340 299 H C -1.119 174.192 175.328 -0.028 0.000 1.014 299 H CA -0.287 55.743 56.048 -0.030 0.000 1.341 299 H CB 1.165 30.901 29.762 -0.043 0.000 1.739 299 H HN 0.481 nan 8.280 nan 0.000 0.506 300 T N 4.354 118.624 114.554 -0.473 0.000 2.744 300 T HA 0.338 4.685 4.350 -0.004 0.000 0.291 300 T C -0.027 174.465 174.700 -0.346 0.000 0.957 300 T CA -0.523 61.407 62.100 -0.283 0.000 1.002 300 T CB 0.792 69.559 68.868 -0.169 0.000 0.919 300 T HN 0.590 nan 8.240 nan 0.000 0.468 301 S N 3.041 118.645 115.700 -0.160 0.000 2.655 301 S HA 0.415 4.883 4.470 -0.004 0.000 0.265 301 S C 0.335 174.902 174.600 -0.054 0.000 1.240 301 S CA -1.064 57.083 58.200 -0.087 0.000 0.986 301 S CB 0.674 63.859 63.200 -0.025 0.000 0.985 301 S HN 0.770 nan 8.310 nan 0.000 0.562 302 E N -0.315 119.872 120.200 -0.022 0.000 2.339 302 E HA 0.696 5.043 4.350 -0.004 0.000 0.262 302 E C -1.041 175.567 176.600 0.014 0.000 0.934 302 E CA -0.875 55.529 56.400 0.006 0.000 0.802 302 E CB 0.981 30.703 29.700 0.037 0.000 1.275 302 E HN 0.271 nan 8.360 nan 0.000 0.427 321 S N 0.636 116.336 115.700 -0.000 0.000 2.546 321 S HA 0.805 5.273 4.470 -0.004 0.000 0.272 321 S C -0.013 174.571 174.600 -0.027 0.000 1.140 321 S CA 0.147 58.344 58.200 -0.005 0.000 0.920 321 S CB 1.953 65.159 63.200 0.011 0.000 1.083 321 S HN 0.883 nan 8.310 nan 0.000 0.476 322 A N 2.265 125.063 122.820 -0.038 0.000 2.507 322 A HA 0.595 4.913 4.320 -0.004 0.000 0.235 322 A C 0.864 178.394 177.584 -0.089 0.000 1.070 322 A CA 0.415 52.457 52.037 0.008 0.000 0.768 322 A CB -0.286 18.704 19.000 -0.016 0.000 1.011 322 A HN 0.912 nan 8.150 nan 0.000 0.502 323 G N -1.042 107.774 108.800 0.027 0.000 2.535 323 G HA2 0.502 4.459 3.960 -0.004 0.000 0.303 323 G HA3 0.502 4.459 3.960 -0.004 0.000 0.303 323 G C -0.194 174.582 174.900 -0.207 0.000 1.237 323 G CA -0.335 44.655 45.100 -0.183 0.000 0.986 323 G HN 0.525 nan 8.290 nan 0.000 0.494 324 F N -0.312 119.673 119.950 0.059 0.000 2.694 324 F HA 0.239 4.763 4.527 -0.004 0.000 0.292 324 F C 1.994 177.835 175.800 0.067 0.000 1.121 324 F CA 0.151 58.195 58.000 0.072 0.000 1.352 324 F CB 0.327 39.353 39.000 0.044 0.000 1.107 324 F HN 0.403 nan 8.300 nan 0.000 0.597 325 S N 0.228 116.056 115.700 0.213 0.000 2.603 325 S HA 0.146 4.613 4.470 -0.004 0.000 0.268 325 S C 0.623 175.308 174.600 0.142 0.000 1.317 325 S CA -0.444 57.842 58.200 0.145 0.000 1.012 325 S CB 0.683 63.934 63.200 0.085 0.000 0.926 325 S HN 0.250 nan 8.310 nan 0.000 0.539 326 N N 0.887 119.659 118.700 0.119 0.000 2.177 326 N HA 0.123 4.860 4.740 -0.004 0.000 0.218 326 N C 0.024 175.603 175.510 0.115 0.000 1.182 326 N CA 0.103 53.228 53.050 0.126 0.000 0.882 326 N CB 0.690 39.238 38.487 0.101 0.000 1.052 326 N HN 0.790 nan 8.380 nan 0.000 0.519 327 S N 0.561 116.316 115.700 0.092 0.000 2.587 327 S HA 0.159 4.626 4.470 -0.004 0.000 0.260 327 S C 0.158 174.821 174.600 0.104 0.000 1.353 327 S CA -0.174 58.075 58.200 0.081 0.000 0.995 327 S CB 0.729 63.964 63.200 0.057 0.000 0.912 327 S HN 0.150 nan 8.310 nan 0.000 0.568 328 N N -0.096 118.669 118.700 0.108 0.000 2.321 328 N HA 0.620 5.358 4.740 -0.004 0.000 0.299 328 N C -1.380 174.187 175.510 0.095 0.000 1.048 328 N CA -0.479 52.646 53.050 0.125 0.000 0.836 328 N CB 1.944 40.538 38.487 0.177 0.000 1.269 328 N HN 0.582 nan 8.380 nan 0.000 0.486 329 S N 0.454 116.194 115.700 0.068 0.000 2.537 329 S HA 0.669 5.137 4.470 -0.004 0.000 0.270 329 S C -1.568 173.035 174.600 0.005 0.000 1.142 329 S CA -0.669 57.557 58.200 0.043 0.000 0.870 329 S CB 0.960 64.175 63.200 0.025 0.000 1.112 329 S HN 0.572 nan 8.310 nan 0.000 0.466 330 S N 1.701 117.412 115.700 0.019 0.000 2.549 330 S HA 0.775 5.242 4.470 -0.004 0.000 0.280 330 S C -0.940 173.665 174.600 0.009 0.000 1.109 330 S CA -0.686 57.508 58.200 -0.011 0.000 0.905 330 S CB 1.680 64.906 63.200 0.044 0.000 1.081 330 S HN 0.548 nan 8.310 nan 0.000 0.477 331 T N 2.032 116.585 114.554 -0.001 0.000 2.823 331 T HA 0.590 4.938 4.350 -0.004 0.000 0.279 331 T C -0.602 174.109 174.700 0.019 0.000 0.998 331 T CA -0.497 61.609 62.100 0.009 0.000 0.994 331 T CB 1.248 70.117 68.868 0.002 0.000 0.960 331 T HN 0.606 nan 8.240 nan 0.000 0.448 332 V N 2.737 122.667 119.914 0.027 0.000 2.398 332 V HA 0.675 4.793 4.120 -0.004 0.000 0.286 332 V C 0.333 176.451 176.094 0.039 0.000 1.026 332 V CA -1.052 61.269 62.300 0.036 0.000 0.868 332 V CB 1.276 33.123 31.823 0.040 0.000 0.982 332 V HN 1.061 nan 8.190 nan 0.000 0.443 333 A N 6.402 129.248 122.820 0.044 0.000 2.276 333 A HA 0.739 5.057 4.320 -0.004 0.000 0.300 333 A C -0.329 177.308 177.584 0.087 0.000 1.235 333 A CA -0.355 51.716 52.037 0.057 0.000 0.867 333 A CB -0.002 19.030 19.000 0.053 0.000 1.137 333 A HN 0.794 nan 8.150 nan 0.000 0.527 334 I N 2.149 122.789 120.570 0.116 0.000 2.365 334 I HA 0.110 4.277 4.170 -0.004 0.000 0.291 334 I C 0.210 176.452 176.117 0.208 0.000 1.004 334 I CA -0.521 60.880 61.300 0.168 0.000 1.311 334 I CB 1.121 39.270 38.000 0.250 0.000 1.401 334 I HN 0.614 nan 8.210 nan 0.000 0.491 335 D N 5.818 126.325 120.400 0.180 0.000 2.458 335 D HA -0.093 4.545 4.640 -0.004 0.000 0.243 335 D C 1.021 177.443 176.300 0.203 0.000 1.146 335 D CA 0.350 54.444 54.000 0.158 0.000 0.877 335 D CB 0.613 41.456 40.800 0.072 0.000 1.176 335 D HN 0.567 nan 8.370 nan 0.000 0.461 336 H N 1.137 120.272 119.070 0.108 0.000 2.586 336 H HA 0.247 4.800 4.556 -0.004 0.000 0.273 336 H C 0.054 175.412 175.328 0.050 0.000 0.997 336 H CA -0.554 55.558 56.048 0.106 0.000 1.177 336 H CB -0.028 29.788 29.762 0.090 0.000 1.471 336 H HN 0.042 nan 8.280 nan 0.000 0.538 337 S N 1.945 117.387 115.700 -0.430 0.000 2.614 337 S HA 0.305 4.772 4.470 -0.004 0.000 0.265 337 S C 0.728 175.254 174.600 -0.123 0.000 1.303 337 S CA -0.867 57.132 58.200 -0.334 0.000 1.000 337 S CB 1.030 64.062 63.200 -0.279 0.000 0.935 337 S HN 0.495 nan 8.310 nan 0.000 0.551 338 L N 0.252 121.406 121.223 -0.115 0.000 2.418 338 L HA 0.488 4.825 4.340 -0.004 0.000 0.265 338 L C 0.422 177.309 176.870 0.027 0.000 1.143 338 L CA -0.303 54.513 54.840 -0.040 0.000 0.809 338 L CB 0.922 42.934 42.059 -0.080 0.000 1.124 338 L HN 0.526 nan 8.230 nan 0.000 0.456 339 S N 2.091 117.818 115.700 0.044 0.000 2.460 339 S HA 0.322 4.789 4.470 -0.004 0.000 0.226 339 S C 0.315 174.942 174.600 0.044 0.000 1.057 339 S CA 0.073 58.298 58.200 0.042 0.000 0.948 339 S CB 0.094 63.313 63.200 0.032 0.000 0.822 339 S HN 0.470 nan 8.310 nan 0.000 0.512 340 L N 0.060 121.311 121.223 0.046 0.000 2.323 340 L HA 0.670 5.007 4.340 -0.004 0.000 0.265 340 L C 1.003 177.901 176.870 0.047 0.000 1.012 340 L CA -0.432 54.434 54.840 0.044 0.000 0.820 340 L CB 1.013 43.095 42.059 0.038 0.000 1.334 340 L HN 0.098 nan 8.230 nan 0.000 0.427 341 A N 2.195 125.044 122.820 0.049 0.000 1.865 341 A HA -0.059 4.259 4.320 -0.004 0.000 0.217 341 A C 1.536 179.139 177.584 0.032 0.000 1.191 341 A CA 1.858 53.925 52.037 0.050 0.000 0.623 341 A CB -1.011 18.020 19.000 0.052 0.000 0.826 341 A HN 0.872 nan 8.150 nan 0.000 0.444 342 G N 0.185 109.004 108.800 0.033 0.000 3.181 342 G HA2 0.269 4.227 3.960 -0.004 0.000 0.219 342 G HA3 0.269 4.227 3.960 -0.004 0.000 0.219 342 G C 0.398 175.320 174.900 0.036 0.000 1.182 342 G CA 0.353 45.471 45.100 0.030 0.000 0.791 342 G HN 0.826 nan 8.290 nan 0.000 0.537 343 E N 0.617 120.842 120.200 0.041 0.000 2.437 343 E HA 0.225 4.573 4.350 -0.004 0.000 0.263 343 E C 0.358 177.002 176.600 0.073 0.000 1.030 343 E CA -0.042 56.398 56.400 0.067 0.000 0.934 343 E CB 0.803 30.556 29.700 0.088 0.000 0.943 343 E HN 0.365 nan 8.360 nan 0.000 0.444 344 R N 2.128 122.692 120.500 0.107 0.000 3.006 344 R HA 0.313 4.650 4.340 -0.004 0.000 0.150 344 R C -0.090 176.304 176.300 0.158 0.000 1.285 344 R CA -0.693 55.476 56.100 0.116 0.000 0.813 344 R CB -0.514 29.843 30.300 0.096 0.000 1.582 344 R HN 0.550 nan 8.270 nan 0.000 0.441 345 T N 1.134 115.772 114.554 0.141 0.000 2.916 345 T HA -0.038 4.310 4.350 -0.004 0.000 0.303 345 T C 0.637 175.515 174.700 0.297 0.000 1.025 345 T CA -0.340 61.849 62.100 0.148 0.000 1.142 345 T CB 0.290 69.221 68.868 0.105 0.000 0.947 345 T HN 0.330 nan 8.240 nan 0.000 0.544 346 W N 2.134 123.505 121.300 0.117 0.000 2.290 346 W HA -0.235 4.422 4.660 -0.005 0.000 0.323 346 W C 2.694 179.395 176.519 0.305 0.000 1.260 346 W CA 1.224 58.685 57.345 0.194 0.000 1.266 346 W CB -1.617 27.910 29.460 0.111 0.000 1.149 346 W HN 0.907 nan 8.180 nan 0.000 0.482 347 A N 0.182 123.365 122.820 0.606 0.000 1.927 347 A HA -0.283 4.034 4.320 -0.004 0.000 0.220 347 A C 1.958 179.685 177.584 0.238 0.000 1.185 347 A CA 2.370 54.648 52.037 0.402 0.000 0.639 347 A CB -0.818 18.385 19.000 0.337 0.000 0.820 347 A HN 0.461 nan 8.150 nan 0.000 0.451 348 E N -0.978 119.349 120.200 0.212 0.000 2.072 348 E HA -0.116 4.231 4.350 -0.004 0.000 0.190 348 E C 2.109 178.785 176.600 0.127 0.000 0.982 348 E CA 1.519 58.007 56.400 0.146 0.000 0.803 348 E CB -0.671 29.104 29.700 0.125 0.000 0.755 348 E HN 0.616 nan 8.360 nan 0.000 0.453 349 T N 1.664 116.310 114.554 0.153 0.000 2.737 349 T HA -0.158 4.190 4.350 -0.004 0.000 0.269 349 T C 1.942 176.693 174.700 0.085 0.000 1.040 349 T CA 1.351 63.522 62.100 0.118 0.000 1.142 349 T CB -0.113 68.841 68.868 0.142 0.000 0.861 349 T HN 0.125 nan 8.240 nan 0.000 0.456 350 M N -0.191 119.466 119.600 0.096 0.000 2.334 350 M HA 0.172 4.650 4.480 -0.004 0.000 0.266 350 M C 1.924 178.235 176.300 0.018 0.000 1.082 350 M CA 1.057 56.380 55.300 0.037 0.000 1.141 350 M CB 0.072 32.669 32.600 -0.005 0.000 1.380 350 M HN 0.505 nan 8.290 nan 0.000 0.440 351 G N 1.486 110.309 108.800 0.038 0.000 2.131 351 G HA2 -0.210 3.747 3.960 -0.004 0.000 0.223 351 G HA3 -0.210 3.747 3.960 -0.004 0.000 0.223 351 G C -0.296 174.613 174.900 0.016 0.000 0.990 351 G CA -0.448 44.668 45.100 0.027 0.000 0.671 351 G HN 0.321 nan 8.290 nan 0.000 0.521 352 L N 2.127 123.364 121.223 0.023 0.000 2.485 352 L HA 0.484 4.821 4.340 -0.004 0.000 0.279 352 L C 0.808 177.732 176.870 0.089 0.000 1.124 352 L CA -0.064 54.788 54.840 0.020 0.000 0.888 352 L CB -0.121 41.901 42.059 -0.062 0.000 1.217 352 L HN 0.573 nan 8.230 nan 0.000 0.464 353 N N 0.749 119.443 118.700 -0.011 0.000 2.476 353 N HA 0.152 4.889 4.740 -0.004 0.000 0.287 353 N C 0.862 176.118 175.510 -0.423 0.000 1.262 353 N CA -0.068 52.912 53.050 -0.116 0.000 0.980 353 N CB 0.229 38.658 38.487 -0.098 0.000 1.163 353 N HN 0.365 nan 8.380 nan 0.000 0.592 354 T N -2.343 111.866 114.554 -0.575 0.000 2.962 354 T HA -0.018 4.330 4.350 -0.004 0.000 0.270 354 T C 1.107 175.452 174.700 -0.592 0.000 1.088 354 T CA 1.189 62.704 62.100 -0.976 0.000 1.127 354 T CB -0.705 67.844 68.868 -0.532 0.000 0.883 354 T HN 0.635 nan 8.240 nan 0.000 0.493 355 A N 0.276 122.920 122.820 -0.294 0.000 2.503 355 A HA 0.370 4.688 4.320 -0.004 0.000 0.263 355 A C 0.262 177.806 177.584 -0.067 0.000 1.258 355 A CA -0.461 51.494 52.037 -0.137 0.000 0.936 355 A CB 0.191 19.137 19.000 -0.091 0.000 1.070 355 A HN 0.357 nan 8.150 nan 0.000 0.522 356 D N 0.627 120.990 120.400 -0.061 0.000 2.451 356 D HA 0.514 5.151 4.640 -0.004 0.000 0.259 356 D C 0.372 176.688 176.300 0.027 0.000 1.201 356 D CA 0.544 54.533 54.000 -0.018 0.000 1.028 356 D CB 1.148 41.931 40.800 -0.028 0.000 1.095 356 D HN 0.295 nan 8.370 nan 0.000 0.539 357 T N -2.591 111.964 114.554 0.003 0.000 2.906 357 T HA 0.792 5.140 4.350 -0.004 0.000 0.295 357 T C -0.616 174.059 174.700 -0.042 0.000 1.061 357 T CA -1.011 61.095 62.100 0.011 0.000 1.000 357 T CB 1.782 70.663 68.868 0.021 0.000 1.103 357 T HN 0.362 nan 8.240 nan 0.000 0.486 358 A N 1.556 124.354 122.820 -0.037 0.000 2.337 358 A HA 0.856 5.174 4.320 -0.004 0.000 0.331 358 A C -0.148 177.447 177.584 0.019 0.000 1.137 358 A CA -1.032 50.964 52.037 -0.069 0.000 0.807 358 A CB 1.344 20.258 19.000 -0.144 0.000 1.250 358 A HN 0.888 nan 8.150 nan 0.000 0.468 359 R N 1.157 121.665 120.500 0.014 0.000 2.664 359 R HA 0.730 5.068 4.340 -0.004 0.000 0.286 359 R C -1.805 174.518 176.300 0.039 0.000 0.967 359 R CA -0.573 55.543 56.100 0.027 0.000 0.933 359 R CB 1.372 31.679 30.300 0.011 0.000 1.146 359 R HN 0.770 nan 8.270 nan 0.000 0.468 360 L N 3.079 124.325 121.223 0.038 0.000 2.408 360 L HA 0.548 4.886 4.340 -0.004 0.000 0.268 360 L C -1.655 175.225 176.870 0.017 0.000 0.986 360 L CA -0.690 54.168 54.840 0.031 0.000 0.820 360 L CB 2.026 44.114 42.059 0.048 0.000 1.303 360 L HN 0.647 nan 8.230 nan 0.000 0.411 361 N N 2.921 121.623 118.700 0.003 0.000 2.416 361 N HA 0.915 5.652 4.740 -0.004 0.000 0.276 361 N C -1.814 173.692 175.510 -0.006 0.000 1.261 361 N CA -0.069 52.982 53.050 0.002 0.000 0.790 361 N CB 2.647 41.135 38.487 0.001 0.000 1.554 361 N HN 0.899 nan 8.380 nan 0.000 0.481 362 A N 1.378 124.196 122.820 -0.003 0.000 2.612 362 A HA 0.546 4.863 4.320 -0.004 0.000 0.293 362 A C -1.593 175.986 177.584 -0.007 0.000 1.075 362 A CA -0.800 51.233 52.037 -0.008 0.000 0.680 362 A CB 1.056 20.054 19.000 -0.004 0.000 1.279 362 A HN 0.613 nan 8.150 nan 0.000 0.411 363 N N 0.651 119.344 118.700 -0.012 0.000 2.430 363 N HA 0.700 5.438 4.740 -0.004 0.000 0.292 363 N C -0.772 174.725 175.510 -0.022 0.000 1.051 363 N CA -0.036 53.006 53.050 -0.015 0.000 0.917 363 N CB 1.724 40.199 38.487 -0.020 0.000 1.164 363 N HN 0.778 nan 8.380 nan 0.000 0.484 364 I N -1.667 118.888 120.570 -0.026 0.000 2.865 364 I HA 0.633 4.801 4.170 -0.004 0.000 0.302 364 I C -0.738 175.356 176.117 -0.040 0.000 1.140 364 I CA -1.045 60.222 61.300 -0.055 0.000 1.021 364 I CB 2.261 40.194 38.000 -0.111 0.000 1.233 364 I HN 0.181 nan 8.210 nan 0.000 0.427 365 R N 3.048 123.525 120.500 -0.038 0.000 2.803 365 R HA 0.563 4.900 4.340 -0.004 0.000 0.276 365 R C -1.641 174.636 176.300 -0.038 0.000 0.978 365 R CA -0.909 55.224 56.100 0.055 0.000 0.939 365 R CB 1.655 32.029 30.300 0.124 0.000 1.179 365 R HN 0.516 nan 8.270 nan 0.000 0.472 366 Y N 0.238 120.624 120.300 0.143 0.000 2.301 366 Y HA 0.349 4.897 4.550 -0.004 0.000 0.328 366 Y C 0.332 176.204 175.900 -0.047 0.000 1.242 366 Y CA -0.343 57.775 58.100 0.029 0.000 1.323 366 Y CB 1.238 39.710 38.460 0.019 0.000 1.266 366 Y HN 0.127 nan 8.280 nan 0.000 0.527 367 V N 2.842 122.673 119.914 -0.139 0.000 2.569 367 V HA 0.242 4.360 4.120 -0.004 0.000 0.301 367 V C -0.915 174.953 176.094 -0.377 0.000 1.044 367 V CA -1.160 60.884 62.300 -0.426 0.000 0.874 367 V CB 1.803 33.171 31.823 -0.758 0.000 1.002 367 V HN 0.705 nan 8.190 nan 0.000 0.424 368 N N 2.757 121.262 118.700 -0.324 0.000 2.485 368 N HA 0.286 5.023 4.740 -0.004 0.000 0.243 368 N C 0.645 176.015 175.510 -0.234 0.000 0.987 368 N CA -0.025 52.862 53.050 -0.271 0.000 0.940 368 N CB 1.755 40.080 38.487 -0.271 0.000 1.122 368 N HN 0.824 nan 8.380 nan 0.000 0.509 369 T N -0.321 114.135 114.554 -0.164 0.000 3.176 369 T HA 0.354 4.702 4.350 -0.004 0.000 0.263 369 T C 0.960 175.569 174.700 -0.152 0.000 1.021 369 T CA -0.452 61.581 62.100 -0.111 0.000 0.905 369 T CB 0.112 68.979 68.868 -0.003 0.000 1.057 369 T HN 0.279 nan 8.240 nan 0.000 0.558 370 G N 1.563 110.215 108.800 -0.248 0.000 2.582 370 G HA2 0.440 4.397 3.960 -0.004 0.000 0.232 370 G HA3 0.440 4.397 3.960 -0.004 0.000 0.232 370 G C 0.708 175.422 174.900 -0.310 0.000 1.458 370 G CA 0.189 45.059 45.100 -0.383 0.000 1.062 370 G HN 0.409 nan 8.290 nan 0.000 0.566 371 T N -3.533 110.814 114.554 -0.344 0.000 3.111 371 T HA 0.637 4.985 4.350 -0.004 0.000 0.284 371 T C 0.193 174.850 174.700 -0.072 0.000 0.983 371 T CA 0.577 62.573 62.100 -0.173 0.000 0.900 371 T CB 0.395 69.188 68.868 -0.124 0.000 1.132 371 T HN 1.091 nan 8.240 nan 0.000 0.531 372 A N 2.179 124.939 122.820 -0.099 0.000 2.539 372 A HA 0.888 5.206 4.320 -0.004 0.000 0.296 372 A C -3.115 174.445 177.584 -0.040 0.000 1.073 372 A CA -2.045 50.034 52.037 0.070 0.000 0.700 372 A CB 1.708 20.935 19.000 0.378 0.000 1.296 372 A HN 0.093 nan 8.150 nan 0.000 0.405 373 P HA 0.545 nan 4.420 nan 0.000 0.276 373 P C -0.827 176.405 177.300 -0.113 0.000 1.261 373 P CA -0.185 62.836 63.100 -0.132 0.000 0.800 373 P CB 0.979 32.539 31.700 -0.233 0.000 1.066 374 I N 0.750 121.131 120.570 -0.315 0.000 2.509 374 I HA 0.243 4.411 4.170 -0.004 0.000 0.293 374 I C 0.417 176.353 176.117 -0.301 0.000 1.020 374 I CA -0.475 60.716 61.300 -0.182 0.000 1.088 374 I CB 1.891 39.725 38.000 -0.276 0.000 1.267 374 I HN 0.349 nan 8.210 nan 0.000 0.430 375 Y N 2.783 123.134 120.300 0.084 0.000 2.673 375 Y HA 0.073 4.621 4.550 -0.004 0.000 0.278 375 Y C 1.548 177.459 175.900 0.017 0.000 1.127 375 Y CA -0.126 58.007 58.100 0.054 0.000 1.261 375 Y CB 0.227 38.739 38.460 0.087 0.000 1.412 375 Y HN 0.612 nan 8.280 nan 0.000 0.496 376 N N -0.409 118.404 118.700 0.188 0.000 2.197 376 N HA 0.214 4.952 4.740 -0.004 0.000 0.228 376 N C -1.072 174.463 175.510 0.041 0.000 1.212 376 N CA 0.216 53.326 53.050 0.100 0.000 0.883 376 N CB 0.874 39.425 38.487 0.105 0.000 1.107 376 N HN 0.005 nan 8.380 nan 0.000 0.519 377 V N 1.221 121.142 119.914 0.011 0.000 2.781 377 V HA 0.242 4.360 4.120 -0.004 0.000 0.289 377 V C -0.581 175.472 176.094 -0.068 0.000 1.275 377 V CA -0.813 61.483 62.300 -0.007 0.000 0.936 377 V CB 1.895 33.758 31.823 0.068 0.000 1.074 377 V HN 0.071 nan 8.190 nan 0.000 0.444 378 L N 6.821 127.929 121.223 -0.192 0.000 2.395 378 L HA 0.461 4.799 4.340 -0.004 0.000 0.269 378 L C -1.727 175.110 176.870 -0.055 0.000 1.133 378 L CA -1.487 53.173 54.840 -0.299 0.000 0.812 378 L CB 1.282 42.911 42.059 -0.716 0.000 1.125 378 L HN 0.393 nan 8.230 nan 0.000 0.452 379 P HA 0.069 nan 4.420 nan 0.000 0.272 379 P C -0.649 176.745 177.300 0.157 0.000 1.240 379 P CA -0.304 62.898 63.100 0.171 0.000 0.791 379 P CB 0.587 32.472 31.700 0.309 0.000 0.978 380 T N 1.169 115.796 114.554 0.121 0.000 2.875 380 T HA 0.452 4.799 4.350 -0.004 0.000 0.284 380 T C -0.211 174.559 174.700 0.117 0.000 0.995 380 T CA -0.047 62.121 62.100 0.114 0.000 1.060 380 T CB 0.462 69.373 68.868 0.072 0.000 0.967 380 T HN 0.338 nan 8.240 nan 0.000 0.476 381 T N 2.232 116.854 114.554 0.112 0.000 2.848 381 T HA 0.440 4.788 4.350 -0.004 0.000 0.285 381 T C -0.358 174.380 174.700 0.064 0.000 0.995 381 T CA -0.756 61.399 62.100 0.090 0.000 0.970 381 T CB 1.365 70.286 68.868 0.088 0.000 0.976 381 T HN 0.421 nan 8.240 nan 0.000 0.441 382 S N 2.824 118.556 115.700 0.054 0.000 2.438 382 S HA 0.406 4.873 4.470 -0.004 0.000 0.293 382 S C -0.207 174.416 174.600 0.039 0.000 1.141 382 S CA -0.766 57.460 58.200 0.044 0.000 1.080 382 S CB 0.537 63.760 63.200 0.039 0.000 0.978 382 S HN 0.528 nan 8.310 nan 0.000 0.479 383 L N 5.678 126.922 121.223 0.035 0.000 2.361 383 L HA 0.427 4.765 4.340 -0.004 0.000 0.278 383 L C -0.765 176.125 176.870 0.033 0.000 1.113 383 L CA 0.248 55.107 54.840 0.032 0.000 0.849 383 L CB 0.240 42.317 42.059 0.031 0.000 1.155 383 L HN 0.445 nan 8.230 nan 0.000 0.452 384 V N 6.142 126.075 119.914 0.031 0.000 2.656 384 V HA 0.489 4.607 4.120 -0.004 0.000 0.307 384 V C -0.488 175.623 176.094 0.028 0.000 1.051 384 V CA -0.851 61.467 62.300 0.029 0.000 0.893 384 V CB 1.818 33.657 31.823 0.026 0.000 0.999 384 V HN 0.653 nan 8.190 nan 0.000 0.426 385 L N 3.914 125.154 121.223 0.028 0.000 2.334 385 L HA 0.948 5.286 4.340 -0.004 0.000 0.276 385 L C 0.747 177.627 176.870 0.016 0.000 1.014 385 L CA 1.439 56.294 54.840 0.025 0.000 0.815 385 L CB 1.329 43.408 42.059 0.033 0.000 1.268 385 L HN 1.069 nan 8.230 nan 0.000 0.428 386 G N 3.672 112.477 108.800 0.007 0.000 2.582 386 G HA2 -0.404 3.554 3.960 -0.004 0.000 0.288 386 G HA3 -0.404 3.554 3.960 -0.004 0.000 0.288 386 G C 0.701 175.603 174.900 0.003 0.000 1.247 386 G CA 0.653 45.754 45.100 0.001 0.000 0.972 386 G HN 0.893 nan 8.290 nan 0.000 0.557 387 K N 0.423 120.825 120.400 0.003 0.000 2.031 387 K HA 0.001 4.318 4.320 -0.004 0.000 0.205 387 K C 1.593 178.199 176.600 0.009 0.000 1.049 387 K CA 1.844 58.133 56.287 0.004 0.000 0.939 387 K CB -0.081 32.420 32.500 0.002 0.000 0.717 387 K HN 0.753 nan 8.250 nan 0.000 0.438 388 N N -0.972 117.735 118.700 0.012 0.000 2.381 388 N HA -0.022 4.715 4.740 -0.004 0.000 0.248 388 N C -1.585 173.936 175.510 0.019 0.000 1.430 388 N CA -0.245 52.814 53.050 0.015 0.000 0.993 388 N CB 0.367 38.862 38.487 0.014 0.000 1.352 388 N HN -0.052 nan 8.380 nan 0.000 0.520 389 Q N 1.129 120.942 119.800 0.022 0.000 2.423 389 Q HA 0.197 4.534 4.340 -0.004 0.000 0.235 389 Q C -0.583 175.435 176.000 0.030 0.000 1.100 389 Q CA -0.189 55.630 55.803 0.027 0.000 0.908 389 Q CB 0.770 29.526 28.738 0.030 0.000 1.312 389 Q HN 0.224 nan 8.270 nan 0.000 0.497 390 T N 3.573 118.144 114.554 0.029 0.000 2.784 390 T HA 0.060 4.407 4.350 -0.004 0.000 0.291 390 T C 1.287 176.009 174.700 0.035 0.000 0.942 390 T CA 0.122 62.241 62.100 0.032 0.000 1.161 390 T CB 0.376 69.262 68.868 0.030 0.000 0.885 390 T HN 0.511 nan 8.240 nan 0.000 0.534 391 L N 1.885 123.130 121.223 0.038 0.000 2.270 391 L HA 0.359 4.697 4.340 -0.004 0.000 0.210 391 L C 1.188 178.082 176.870 0.039 0.000 1.104 391 L CA 0.203 55.068 54.840 0.042 0.000 0.804 391 L CB -0.135 41.952 42.059 0.047 0.000 0.937 391 L HN 0.701 nan 8.230 nan 0.000 0.450 392 A N -0.970 121.872 122.820 0.037 0.000 2.594 392 A HA 0.563 4.880 4.320 -0.004 0.000 0.296 392 A C -0.725 176.882 177.584 0.038 0.000 1.056 392 A CA -0.470 51.589 52.037 0.036 0.000 0.693 392 A CB 0.917 19.938 19.000 0.036 0.000 1.278 392 A HN -0.086 nan 8.150 nan 0.000 0.408 393 T N 1.973 116.550 114.554 0.039 0.000 2.795 393 T HA 0.590 4.937 4.350 -0.004 0.000 0.282 393 T C -0.216 174.515 174.700 0.051 0.000 0.980 393 T CA 0.098 62.225 62.100 0.045 0.000 1.012 393 T CB 0.371 69.264 68.868 0.041 0.000 0.936 393 T HN 0.414 nan 8.240 nan 0.000 0.457 394 I N 3.905 124.514 120.570 0.065 0.000 2.328 394 I HA 0.351 4.519 4.170 -0.004 0.000 0.287 394 I C 0.300 176.483 176.117 0.110 0.000 1.012 394 I CA -0.636 60.713 61.300 0.082 0.000 1.195 394 I CB 0.828 38.874 38.000 0.077 0.000 1.350 394 I HN 0.285 nan 8.210 nan 0.000 0.464 395 K N 5.211 125.668 120.400 0.095 0.000 2.207 395 K HA 0.825 5.142 4.320 -0.004 0.000 0.255 395 K C -0.733 175.921 176.600 0.089 0.000 0.941 395 K CA -0.787 55.550 56.287 0.084 0.000 0.825 395 K CB 2.727 35.258 32.500 0.053 0.000 1.119 395 K HN 0.605 nan 8.250 nan 0.000 0.430 396 A N 2.422 125.280 122.820 0.062 0.000 2.324 396 A HA 0.307 4.624 4.320 -0.004 0.000 0.330 396 A C -0.257 177.332 177.584 0.009 0.000 1.165 396 A CA -0.735 51.321 52.037 0.032 0.000 0.813 396 A CB 0.571 19.544 19.000 -0.045 0.000 1.197 396 A HN 0.573 nan 8.150 nan 0.000 0.484 397 K N 2.384 122.794 120.400 0.017 0.000 2.440 397 K HA -0.040 4.278 4.320 -0.004 0.000 0.275 397 K C 0.055 176.655 176.600 0.000 0.000 1.082 397 K CA 0.642 56.937 56.287 0.012 0.000 1.135 397 K CB 0.189 32.701 32.500 0.020 0.000 0.864 397 K HN 0.749 nan 8.250 nan 0.000 0.479 398 E N 2.290 122.492 120.200 0.003 0.000 2.437 398 E HA -0.116 4.231 4.350 -0.004 0.000 0.263 398 E C 0.438 177.046 176.600 0.012 0.000 1.030 398 E CA 0.174 56.576 56.400 0.004 0.000 0.934 398 E CB 0.288 29.997 29.700 0.014 0.000 0.943 398 E HN 0.520 nan 8.360 nan 0.000 0.444 399 N N 1.645 120.355 118.700 0.017 0.000 2.753 399 N HA -0.229 4.509 4.740 -0.004 0.000 0.251 399 N C -0.674 174.856 175.510 0.033 0.000 1.097 399 N CA 0.997 54.065 53.050 0.030 0.000 0.786 399 N CB -0.500 38.004 38.487 0.029 0.000 1.137 399 N HN 0.544 nan 8.380 nan 0.000 0.566 400 Q N 0.297 120.115 119.800 0.031 0.000 2.215 400 Q HA 0.322 4.659 4.340 -0.004 0.000 0.337 400 Q C -0.168 175.869 176.000 0.062 0.000 0.887 400 Q CA -0.256 55.573 55.803 0.044 0.000 1.134 400 Q CB 0.915 29.676 28.738 0.038 0.000 1.303 400 Q HN 0.246 nan 8.270 nan 0.000 0.421 401 L N 1.628 122.884 121.223 0.055 0.000 2.453 401 L HA 0.045 4.383 4.340 -0.004 0.000 0.272 401 L C 1.569 178.542 176.870 0.171 0.000 1.182 401 L CA 0.401 55.301 54.840 0.100 0.000 0.858 401 L CB 0.794 42.861 42.059 0.014 0.000 1.120 401 L HN 0.404 nan 8.230 nan 0.000 0.474 402 S N 1.725 117.580 115.700 0.259 0.000 2.527 402 S HA 0.010 4.477 4.470 -0.004 0.000 0.222 402 S C 0.414 175.092 174.600 0.130 0.000 0.985 402 S CA -0.120 58.167 58.200 0.147 0.000 0.921 402 S CB 0.187 63.431 63.200 0.074 0.000 0.772 402 S HN 0.800 nan 8.310 nan 0.000 0.529 403 Q N -0.157 119.777 119.800 0.223 0.000 2.832 403 Q HA 0.628 4.965 4.340 -0.004 0.000 0.329 403 Q C -1.122 174.985 176.000 0.179 0.000 0.816 403 Q CA -1.328 54.569 55.803 0.157 0.000 0.804 403 Q CB 0.556 29.347 28.738 0.088 0.000 1.376 403 Q HN 0.316 nan 8.270 nan 0.000 0.503 404 I N -1.191 119.431 120.570 0.086 0.000 2.577 404 I HA 0.567 4.735 4.170 -0.004 0.000 0.305 404 I C -0.934 175.157 176.117 -0.045 0.000 0.986 404 I CA -1.089 60.170 61.300 -0.068 0.000 1.189 404 I CB 1.428 39.288 38.000 -0.234 0.000 1.355 404 I HN 0.572 nan 8.210 nan 0.000 0.476 405 L N 5.979 127.104 121.223 -0.164 0.000 2.288 405 L HA 0.741 5.078 4.340 -0.004 0.000 0.283 405 L C 0.171 176.924 176.870 -0.195 0.000 1.072 405 L CA -0.194 54.573 54.840 -0.122 0.000 0.862 405 L CB -0.412 41.530 42.059 -0.195 0.000 1.245 405 L HN 0.881 nan 8.230 nan 0.000 0.432 406 A N 6.462 129.200 122.820 -0.136 0.000 2.322 406 A HA 0.736 5.054 4.320 -0.004 0.000 0.269 406 A C -2.417 175.079 177.584 -0.146 0.000 1.094 406 A CA -1.476 50.478 52.037 -0.139 0.000 0.807 406 A CB -0.254 18.696 19.000 -0.083 0.000 1.047 406 A HN 0.628 nan 8.150 nan 0.000 0.487 407 P HA 0.003 nan 4.420 nan 0.000 0.264 407 P C 0.132 177.357 177.300 -0.125 0.000 1.183 407 P CA 0.970 63.982 63.100 -0.147 0.000 0.763 407 P CB 0.174 31.802 31.700 -0.119 0.000 0.807 408 N N 1.083 119.694 118.700 -0.149 0.000 2.754 408 N HA -0.228 4.510 4.740 -0.004 0.000 0.248 408 N C -0.873 174.538 175.510 -0.165 0.000 1.093 408 N CA 1.120 54.087 53.050 -0.139 0.000 0.699 408 N CB -1.766 36.679 38.487 -0.069 0.000 1.016 408 N HN 0.635 nan 8.380 nan 0.000 0.552 409 N N -1.850 116.702 118.700 -0.246 0.000 3.039 409 N HA 0.572 5.309 4.740 -0.004 0.000 0.257 409 N C -1.661 173.663 175.510 -0.309 0.000 1.497 409 N CA -0.605 52.337 53.050 -0.180 0.000 0.861 409 N CB 0.840 39.299 38.487 -0.045 0.000 1.479 409 N HN 0.067 nan 8.380 nan 0.000 0.547 410 Y N -0.251 120.047 120.300 -0.002 0.000 2.598 410 Y HA 0.499 5.047 4.550 -0.004 0.000 0.340 410 Y C -1.206 174.749 175.900 0.091 0.000 1.038 410 Y CA -0.579 57.538 58.100 0.028 0.000 1.100 410 Y CB 1.481 39.944 38.460 0.004 0.000 1.281 410 Y HN 0.400 nan 8.280 nan 0.000 0.488 411 Y N 3.720 124.144 120.300 0.206 0.000 2.331 411 Y HA 0.561 5.108 4.550 -0.004 0.000 0.326 411 Y C -3.082 172.936 175.900 0.197 0.000 1.020 411 Y CA -3.100 55.085 58.100 0.142 0.000 1.136 411 Y CB 1.727 40.220 38.460 0.055 0.000 1.157 411 Y HN 0.302 nan 8.280 nan 0.000 0.444 412 P HA 0.216 nan 4.420 nan 0.000 0.274 412 P C -0.699 176.526 177.300 -0.125 0.000 1.237 412 P CA -0.231 62.585 63.100 -0.473 0.000 0.793 412 P CB 0.808 32.260 31.700 -0.413 0.000 0.977 413 S N 1.246 116.890 115.700 -0.094 0.000 2.576 413 S HA 0.073 4.540 4.470 -0.004 0.000 0.272 413 S C 1.178 175.743 174.600 -0.057 0.000 1.352 413 S CA -0.499 57.698 58.200 -0.006 0.000 1.021 413 S CB 0.278 63.480 63.200 0.004 0.000 0.887 413 S HN 0.319 nan 8.310 nan 0.000 0.542 414 K N 1.819 122.181 120.400 -0.063 0.000 2.211 414 K HA -0.131 4.187 4.320 -0.004 0.000 0.204 414 K C 1.635 178.183 176.600 -0.087 0.000 1.047 414 K CA 1.188 57.396 56.287 -0.131 0.000 0.935 414 K CB -0.584 31.823 32.500 -0.155 0.000 0.728 414 K HN 0.842 nan 8.250 nan 0.000 0.452 415 N N 1.016 119.682 118.700 -0.056 0.000 2.571 415 N HA -0.096 4.642 4.740 -0.004 0.000 0.189 415 N C 0.364 175.842 175.510 -0.054 0.000 1.154 415 N CA 0.380 53.402 53.050 -0.048 0.000 0.907 415 N CB -0.083 38.385 38.487 -0.032 0.000 0.977 415 N HN 0.114 nan 8.380 nan 0.000 0.449 416 L N -0.190 120.991 121.223 -0.070 0.000 2.333 416 L HA 0.619 4.957 4.340 -0.004 0.000 0.263 416 L C 0.189 177.012 176.870 -0.077 0.000 1.014 416 L CA -1.461 53.336 54.840 -0.072 0.000 0.820 416 L CB 1.689 43.695 42.059 -0.088 0.000 1.352 416 L HN -0.117 nan 8.230 nan 0.000 0.421 417 A N 2.128 124.910 122.820 -0.064 0.000 2.561 417 A HA 0.372 4.689 4.320 -0.004 0.000 0.234 417 A C -2.207 175.340 177.584 -0.063 0.000 1.055 417 A CA -0.412 51.592 52.037 -0.056 0.000 0.756 417 A CB -0.828 18.148 19.000 -0.040 0.000 0.986 417 A HN 0.450 nan 8.150 nan 0.000 0.505 418 P HA 0.429 nan 4.420 nan 0.000 0.282 418 P C -0.488 176.806 177.300 -0.010 0.000 1.287 418 P CA -0.493 62.584 63.100 -0.039 0.000 0.792 418 P CB 0.472 32.148 31.700 -0.039 0.000 1.163 419 I N -0.120 120.466 120.570 0.027 0.000 2.428 419 I HA 0.337 4.504 4.170 -0.004 0.000 0.289 419 I C 0.718 176.855 176.117 0.032 0.000 1.019 419 I CA -0.521 60.813 61.300 0.057 0.000 1.351 419 I CB 0.819 38.907 38.000 0.146 0.000 1.412 419 I HN 0.289 nan 8.210 nan 0.000 0.513 420 A N 6.477 129.314 122.820 0.029 0.000 2.290 420 A HA 0.497 4.814 4.320 -0.004 0.000 0.310 420 A C 0.991 178.592 177.584 0.027 0.000 1.202 420 A CA -0.594 51.454 52.037 0.019 0.000 0.837 420 A CB 0.614 19.622 19.000 0.012 0.000 1.139 420 A HN 0.870 nan 8.150 nan 0.000 0.509 421 L N 1.377 122.613 121.223 0.020 0.000 2.043 421 L HA -0.184 4.153 4.340 -0.004 0.000 0.212 421 L C 0.557 177.441 176.870 0.024 0.000 1.075 421 L CA 1.380 56.236 54.840 0.025 0.000 0.752 421 L CB -0.391 41.679 42.059 0.019 0.000 0.891 421 L HN 0.754 nan 8.230 nan 0.000 0.432 422 N N 0.033 118.744 118.700 0.018 0.000 2.569 422 N HA 0.447 5.185 4.740 -0.004 0.000 0.254 422 N C -0.421 175.097 175.510 0.013 0.000 1.004 422 N CA -0.416 52.643 53.050 0.015 0.000 0.904 422 N CB 1.543 40.040 38.487 0.016 0.000 1.165 422 N HN 0.092 nan 8.380 nan 0.000 0.513 423 A N 1.614 124.440 122.820 0.010 0.000 2.386 423 A HA 0.030 4.347 4.320 -0.004 0.000 0.248 423 A C 1.230 178.821 177.584 0.012 0.000 1.082 423 A CA -0.127 51.915 52.037 0.010 0.000 0.789 423 A CB 0.377 19.381 19.000 0.007 0.000 1.025 423 A HN 0.801 nan 8.150 nan 0.000 0.490 424 Q N 0.589 120.400 119.800 0.018 0.000 2.311 424 Q HA -0.078 4.259 4.340 -0.004 0.000 0.203 424 Q C 0.250 176.279 176.000 0.048 0.000 0.954 424 Q CA 1.354 57.176 55.803 0.031 0.000 0.885 424 Q CB -0.135 28.619 28.738 0.026 0.000 0.963 424 Q HN 0.743 nan 8.270 nan 0.000 0.471 425 D N 1.466 121.888 120.400 0.037 0.000 2.178 425 D HA -0.095 4.543 4.640 -0.004 0.000 0.202 425 D C -0.011 176.314 176.300 0.041 0.000 0.974 425 D CA 1.011 55.042 54.000 0.052 0.000 0.841 425 D CB -0.091 40.725 40.800 0.028 0.000 0.953 425 D HN 0.150 nan 8.370 nan 0.000 0.478 426 D N -0.156 120.225 120.400 -0.033 0.000 2.483 426 D HA -0.006 4.631 4.640 -0.004 0.000 0.220 426 D C 0.702 176.921 176.300 -0.134 0.000 1.173 426 D CA -0.414 53.480 54.000 -0.176 0.000 0.964 426 D CB -0.246 40.465 40.800 -0.147 0.000 1.046 426 D HN 0.094 nan 8.370 nan 0.000 0.517 427 F N 0.817 120.776 119.950 0.015 0.000 2.408 427 F HA 0.018 4.542 4.527 -0.004 0.000 0.300 427 F C 1.718 177.527 175.800 0.015 0.000 1.090 427 F CA 0.017 58.025 58.000 0.014 0.000 1.427 427 F CB -0.352 38.655 39.000 0.011 0.000 1.070 427 F HN 0.143 nan 8.300 nan 0.000 0.549 428 S N -0.156 115.364 115.700 -0.300 0.000 2.557 428 S HA 0.128 4.596 4.470 -0.004 0.000 0.223 428 S C 0.693 175.250 174.600 -0.071 0.000 0.969 428 S CA 0.038 58.172 58.200 -0.109 0.000 0.927 428 S CB -0.671 62.432 63.200 -0.160 0.000 0.806 428 S HN 0.498 nan 8.310 nan 0.000 0.489 429 S N 1.301 116.959 115.700 -0.070 0.000 2.572 429 S HA 0.194 4.661 4.470 -0.004 0.000 0.279 429 S C 0.177 174.779 174.600 0.003 0.000 1.341 429 S CA -0.329 57.854 58.200 -0.030 0.000 1.043 429 S CB 0.463 63.650 63.200 -0.022 0.000 0.887 429 S HN 0.195 nan 8.310 nan 0.000 0.516 430 T N 4.696 119.256 114.554 0.011 0.000 2.814 430 T HA 0.355 4.703 4.350 -0.004 0.000 0.297 430 T C -2.337 172.378 174.700 0.025 0.000 0.956 430 T CA -0.681 61.432 62.100 0.021 0.000 1.123 430 T CB 0.215 69.097 68.868 0.023 0.000 0.902 430 T HN 0.537 nan 8.240 nan 0.000 0.528 431 P HA 0.278 nan 4.420 nan 0.000 0.271 431 P C -0.551 176.768 177.300 0.031 0.000 1.216 431 P CA -0.313 62.805 63.100 0.029 0.000 0.776 431 P CB 0.373 32.091 31.700 0.030 0.000 0.881 432 I N 2.322 122.912 120.570 0.032 0.000 2.330 432 I HA 0.243 4.410 4.170 -0.004 0.000 0.286 432 I C 0.823 176.966 176.117 0.044 0.000 1.025 432 I CA -0.356 60.966 61.300 0.037 0.000 1.197 432 I CB 0.901 38.922 38.000 0.036 0.000 1.358 432 I HN 0.319 nan 8.210 nan 0.000 0.467 433 T N 3.219 117.802 114.554 0.047 0.000 2.945 433 T HA 0.775 5.122 4.350 -0.004 0.000 0.286 433 T C -0.418 174.325 174.700 0.071 0.000 1.025 433 T CA -0.878 61.255 62.100 0.053 0.000 1.039 433 T CB 2.226 71.119 68.868 0.043 0.000 1.068 433 T HN 0.401 nan 8.240 nan 0.000 0.497 434 M N 2.673 122.327 119.600 0.090 0.000 2.464 434 M HA 0.386 4.864 4.480 -0.004 0.000 0.308 434 M C -0.411 175.957 176.300 0.113 0.000 1.127 434 M CA -0.918 54.453 55.300 0.118 0.000 0.913 434 M CB 2.206 34.921 32.600 0.191 0.000 1.689 434 M HN 0.960 nan 8.290 nan 0.000 0.445 435 N N 0.690 119.459 118.700 0.115 0.000 2.381 435 N HA 0.023 4.761 4.740 -0.004 0.000 0.254 435 N C 0.404 176.029 175.510 0.191 0.000 1.264 435 N CA -0.216 52.913 53.050 0.132 0.000 0.942 435 N CB 0.427 38.980 38.487 0.111 0.000 1.190 435 N HN 0.628 nan 8.380 nan 0.000 0.495 436 Y N 0.666 121.007 120.300 0.068 0.000 2.097 436 Y HA -0.278 4.269 4.550 -0.004 0.000 0.282 436 Y C 1.557 177.548 175.900 0.151 0.000 1.152 436 Y CA 2.341 60.496 58.100 0.091 0.000 1.136 436 Y CB -0.541 37.949 38.460 0.050 0.000 0.975 436 Y HN 0.638 nan 8.280 nan 0.000 0.498 437 N N 0.474 119.278 118.700 0.173 0.000 2.037 437 N HA -0.267 4.471 4.740 -0.004 0.000 0.196 437 N C 1.687 177.214 175.510 0.028 0.000 1.034 437 N CA 2.208 55.301 53.050 0.071 0.000 0.861 437 N CB -1.018 37.535 38.487 0.111 0.000 1.039 437 N HN 0.579 nan 8.380 nan 0.000 0.427 438 Q N -0.428 119.418 119.800 0.077 0.000 2.084 438 Q HA -0.078 4.259 4.340 -0.004 0.000 0.202 438 Q C 1.871 177.930 176.000 0.097 0.000 0.978 438 Q CA 1.095 56.944 55.803 0.077 0.000 0.844 438 Q CB -0.320 28.475 28.738 0.095 0.000 0.898 438 Q HN 0.376 nan 8.270 nan 0.000 0.426 439 F N 1.141 121.080 119.950 -0.018 0.000 2.171 439 F HA -0.168 4.356 4.527 -0.004 0.000 0.300 439 F C 1.711 177.496 175.800 -0.025 0.000 1.090 439 F CA 1.101 59.109 58.000 0.013 0.000 1.293 439 F CB 0.012 39.013 39.000 0.001 0.000 1.013 439 F HN -0.036 nan 8.300 nan 0.000 0.486 440 L N -0.088 121.114 121.223 -0.035 0.000 2.046 440 L HA -0.217 4.120 4.340 -0.004 0.000 0.208 440 L C 2.474 179.245 176.870 -0.165 0.000 1.077 440 L CA 1.769 56.515 54.840 -0.157 0.000 0.747 440 L CB -0.884 41.058 42.059 -0.195 0.000 0.896 440 L HN 0.208 nan 8.230 nan 0.000 0.432 441 E N 0.374 120.512 120.200 -0.103 0.000 2.038 441 E HA -0.288 4.059 4.350 -0.004 0.000 0.195 441 E C 2.195 178.720 176.600 -0.124 0.000 1.000 441 E CA 1.434 57.779 56.400 -0.091 0.000 0.803 441 E CB -0.055 29.621 29.700 -0.039 0.000 0.750 441 E HN 0.242 nan 8.360 nan 0.000 0.448 442 L N 1.551 122.707 121.223 -0.112 0.000 2.017 442 L HA -0.189 4.148 4.340 -0.004 0.000 0.208 442 L C 2.173 178.909 176.870 -0.223 0.000 1.073 442 L CA 1.942 56.734 54.840 -0.080 0.000 0.745 442 L CB -0.475 41.594 42.059 0.017 0.000 0.894 442 L HN 0.163 nan 8.230 nan 0.000 0.432 443 E N -0.510 119.421 120.200 -0.448 0.000 2.085 443 E HA -0.300 4.047 4.350 -0.004 0.000 0.194 443 E C 2.172 178.408 176.600 -0.606 0.000 0.994 443 E CA 1.502 57.365 56.400 -0.895 0.000 0.801 443 E CB -0.081 29.179 29.700 -0.732 0.000 0.743 443 E HN 0.506 nan 8.360 nan 0.000 0.453 444 K N 0.073 120.253 120.400 -0.366 0.000 2.167 444 K HA -0.083 4.235 4.320 -0.004 0.000 0.203 444 K C 1.913 178.377 176.600 -0.226 0.000 1.052 444 K CA 1.720 57.843 56.287 -0.274 0.000 0.956 444 K CB 0.040 32.423 32.500 -0.195 0.000 0.735 444 K HN 0.152 nan 8.250 nan 0.000 0.451 445 T N -2.432 112.009 114.554 -0.188 0.000 3.015 445 T HA 0.178 4.526 4.350 -0.004 0.000 0.250 445 T C 0.330 174.961 174.700 -0.115 0.000 1.057 445 T CA -0.176 61.845 62.100 -0.131 0.000 1.066 445 T CB -0.023 68.795 68.868 -0.083 0.000 0.959 445 T HN 0.207 nan 8.240 nan 0.000 0.488 446 K N 0.806 121.126 120.400 -0.133 0.000 3.071 446 K HA -0.206 4.112 4.320 -0.004 0.000 0.262 446 K C -0.277 176.339 176.600 0.027 0.000 0.977 446 K CA 0.455 56.716 56.287 -0.044 0.000 0.721 446 K CB -1.314 31.150 32.500 -0.060 0.000 1.293 446 K HN 0.679 nan 8.250 nan 0.000 0.475 447 Q N 0.272 120.084 119.800 0.020 0.000 2.315 447 Q HA 0.686 5.024 4.340 -0.004 0.000 0.273 447 Q C -1.476 174.541 176.000 0.029 0.000 1.053 447 Q CA -0.817 54.998 55.803 0.020 0.000 0.817 447 Q CB 1.521 30.256 28.738 -0.006 0.000 1.326 447 Q HN 0.234 nan 8.270 nan 0.000 0.423 448 L N 1.612 122.854 121.223 0.033 0.000 2.327 448 L HA 0.730 5.068 4.340 -0.004 0.000 0.258 448 L C -0.816 176.069 176.870 0.025 0.000 1.024 448 L CA -1.022 53.837 54.840 0.031 0.000 0.825 448 L CB 2.550 44.632 42.059 0.038 0.000 1.386 448 L HN 0.538 nan 8.230 nan 0.000 0.417 449 R N 0.942 121.457 120.500 0.024 0.000 2.686 449 R HA 0.740 5.077 4.340 -0.004 0.000 0.286 449 R C -1.868 174.449 176.300 0.029 0.000 0.969 449 R CA -0.634 55.480 56.100 0.024 0.000 0.898 449 R CB 1.786 32.097 30.300 0.019 0.000 1.183 449 R HN 0.529 nan 8.270 nan 0.000 0.456 450 L N 3.731 124.974 121.223 0.033 0.000 2.342 450 L HA 0.374 4.712 4.340 -0.004 0.000 0.276 450 L C -1.166 175.734 176.870 0.050 0.000 0.997 450 L CA -0.776 54.087 54.840 0.039 0.000 0.838 450 L CB 1.935 44.015 42.059 0.035 0.000 1.224 450 L HN 0.501 nan 8.230 nan 0.000 0.416 451 D N 2.172 122.602 120.400 0.050 0.000 2.317 451 D HA 0.332 4.970 4.640 -0.004 0.000 0.234 451 D C -0.249 176.095 176.300 0.074 0.000 1.112 451 D CA -0.027 54.008 54.000 0.057 0.000 0.840 451 D CB 1.918 42.745 40.800 0.045 0.000 1.078 451 D HN 0.288 nan 8.370 nan 0.000 0.486 452 T N 1.838 116.450 114.554 0.096 0.000 2.807 452 T HA 0.314 4.662 4.350 -0.004 0.000 0.279 452 T C 0.004 174.772 174.700 0.113 0.000 0.993 452 T CA -0.958 61.218 62.100 0.127 0.000 0.970 452 T CB 1.361 70.332 68.868 0.173 0.000 0.950 452 T HN 0.316 nan 8.240 nan 0.000 0.441 453 D N 1.982 122.437 120.400 0.091 0.000 2.433 453 D HA 0.084 4.721 4.640 -0.004 0.000 0.255 453 D C 0.365 176.654 176.300 -0.017 0.000 1.226 453 D CA -0.591 53.430 54.000 0.034 0.000 1.015 453 D CB 0.674 41.480 40.800 0.010 0.000 1.091 453 D HN 0.395 nan 8.370 nan 0.000 0.527 454 Q N -0.730 118.965 119.800 -0.175 0.000 2.237 454 Q HA 0.259 4.597 4.340 -0.004 0.000 0.252 454 Q C -0.731 174.741 176.000 -0.879 0.000 0.877 454 Q CA -0.341 55.110 55.803 -0.587 0.000 1.011 454 Q CB 0.783 29.304 28.738 -0.362 0.000 1.118 454 Q HN 0.228 nan 8.270 nan 0.000 0.458 455 V N 1.925 121.578 119.914 -0.434 0.000 2.353 455 V HA 0.070 4.187 4.120 -0.004 0.000 0.264 455 V C -0.266 175.825 176.094 -0.005 0.000 1.049 455 V CA -0.030 62.147 62.300 -0.206 0.000 0.896 455 V CB 0.008 31.802 31.823 -0.049 0.000 1.025 455 V HN 0.365 nan 8.190 nan 0.000 0.475 456 Y N 2.924 123.284 120.300 0.100 0.000 2.453 456 Y HA 0.535 5.083 4.550 -0.004 0.000 0.247 456 Y C 1.423 177.450 175.900 0.213 0.000 1.124 456 Y CA -0.221 57.933 58.100 0.090 0.000 1.243 456 Y CB 0.084 38.527 38.460 -0.027 0.000 1.213 456 Y HN 0.813 nan 8.280 nan 0.000 0.523 457 G N 1.067 110.082 108.800 0.358 0.000 2.508 457 G HA2 -0.258 3.700 3.960 -0.004 0.000 0.220 457 G HA3 -0.258 3.700 3.960 -0.004 0.000 0.220 457 G C -0.514 174.558 174.900 0.287 0.000 1.287 457 G CA -0.504 44.757 45.100 0.268 0.000 0.916 457 G HN 0.323 nan 8.290 nan 0.000 0.574 458 N N -0.555 118.261 118.700 0.193 0.000 2.445 458 N HA 0.618 5.355 4.740 -0.004 0.000 0.264 458 N C 0.053 175.608 175.510 0.076 0.000 1.227 458 N CA -0.241 52.856 53.050 0.079 0.000 0.963 458 N CB 1.074 39.581 38.487 0.034 0.000 1.188 458 N HN 0.599 nan 8.380 nan 0.000 0.491 459 I N 0.621 121.116 120.570 -0.124 0.000 2.412 459 I HA 0.417 4.584 4.170 -0.004 0.000 0.296 459 I C -0.187 175.889 176.117 -0.069 0.000 0.987 459 I CA -1.006 60.192 61.300 -0.171 0.000 1.180 459 I CB 1.667 39.311 38.000 -0.594 0.000 1.340 459 I HN 0.480 nan 8.210 nan 0.000 0.455 460 A N 4.549 127.380 122.820 0.018 0.000 2.310 460 A HA 0.571 4.888 4.320 -0.004 0.000 0.300 460 A C 0.220 177.872 177.584 0.114 0.000 1.269 460 A CA -0.280 51.710 52.037 -0.079 0.000 0.909 460 A CB -0.265 18.551 19.000 -0.307 0.000 1.144 460 A HN 0.757 nan 8.150 nan 0.000 0.540 461 T N 0.001 114.596 114.554 0.068 0.000 2.950 461 T HA 0.566 4.914 4.350 -0.004 0.000 0.288 461 T C -0.351 174.450 174.700 0.168 0.000 1.035 461 T CA -0.592 61.612 62.100 0.174 0.000 1.028 461 T CB 0.865 69.793 68.868 0.099 0.000 1.109 461 T HN 0.458 nan 8.240 nan 0.000 0.514 462 Y N 1.857 122.217 120.300 0.099 0.000 2.336 462 Y HA 0.479 5.027 4.550 -0.004 0.000 0.331 462 Y C 0.124 175.998 175.900 -0.043 0.000 1.211 462 Y CA -0.399 57.683 58.100 -0.029 0.000 1.346 462 Y CB 0.834 39.218 38.460 -0.127 0.000 1.271 462 Y HN 0.843 nan 8.280 nan 0.000 0.538 463 N N 4.709 122.976 118.700 -0.723 0.000 2.448 463 N HA 0.143 4.880 4.740 -0.004 0.000 0.279 463 N C -0.652 174.497 175.510 -0.601 0.000 1.025 463 N CA -0.485 52.321 53.050 -0.407 0.000 0.898 463 N CB 0.269 38.603 38.487 -0.254 0.000 1.303 463 N HN 0.607 nan 8.380 nan 0.000 0.495 464 F N 1.502 121.381 119.950 -0.117 0.000 2.407 464 F HA -0.007 4.517 4.527 -0.004 0.000 0.299 464 F C 1.961 177.765 175.800 0.006 0.000 1.097 464 F CA 0.879 58.916 58.000 0.062 0.000 1.422 464 F CB 0.275 39.422 39.000 0.244 0.000 1.067 464 F HN 0.681 nan 8.300 nan 0.000 0.539 465 E N -0.806 119.439 120.200 0.075 0.000 2.299 465 E HA -0.074 4.274 4.350 -0.004 0.000 0.193 465 E C 1.414 177.988 176.600 -0.043 0.000 0.998 465 E CA 1.095 57.494 56.400 -0.001 0.000 0.851 465 E CB -0.558 29.099 29.700 -0.071 0.000 0.795 465 E HN 0.406 nan 8.360 nan 0.000 0.492 466 N N 0.111 118.743 118.700 -0.113 0.000 2.387 466 N HA 0.035 4.773 4.740 -0.004 0.000 0.176 466 N C 0.855 176.279 175.510 -0.143 0.000 1.022 466 N CA 0.437 53.410 53.050 -0.128 0.000 0.883 466 N CB 0.243 38.623 38.487 -0.179 0.000 1.019 466 N HN 0.343 nan 8.380 nan 0.000 0.435 467 G N 1.576 110.213 108.800 -0.272 0.000 2.168 467 G HA2 -0.279 3.679 3.960 -0.004 0.000 0.257 467 G HA3 -0.279 3.679 3.960 -0.004 0.000 0.257 467 G C -0.070 174.644 174.900 -0.309 0.000 0.997 467 G CA 0.400 45.336 45.100 -0.274 0.000 0.708 467 G HN 0.245 nan 8.290 nan 0.000 0.520 468 R N -0.924 119.341 120.500 -0.393 0.000 2.828 468 R HA 0.682 5.019 4.340 -0.004 0.000 0.264 468 R C -0.443 175.694 176.300 -0.272 0.000 1.022 468 R CA -0.879 55.085 56.100 -0.227 0.000 1.021 468 R CB 1.615 31.840 30.300 -0.126 0.000 1.163 468 R HN 0.107 nan 8.270 nan 0.000 0.494 469 V N 3.005 122.871 119.914 -0.079 0.000 2.383 469 V HA 0.415 4.532 4.120 -0.004 0.000 0.275 469 V C 0.178 176.230 176.094 -0.069 0.000 1.036 469 V CA -0.486 61.802 62.300 -0.020 0.000 0.889 469 V CB 1.056 32.917 31.823 0.063 0.000 0.985 469 V HN 0.503 nan 8.190 nan 0.000 0.459 470 R N 2.844 123.290 120.500 -0.089 0.000 2.771 470 R HA 0.524 4.861 4.340 -0.004 0.000 0.274 470 R C -1.282 174.928 176.300 -0.150 0.000 0.987 470 R CA -0.888 55.139 56.100 -0.123 0.000 0.908 470 R CB 2.272 32.511 30.300 -0.103 0.000 1.213 470 R HN 0.414 nan 8.270 nan 0.000 0.468 471 V N 2.390 122.181 119.914 -0.205 0.000 2.446 471 V HA -0.040 4.078 4.120 -0.004 0.000 0.276 471 V C 0.255 176.284 176.094 -0.109 0.000 1.030 471 V CA 0.135 62.318 62.300 -0.194 0.000 1.033 471 V CB 0.524 32.227 31.823 -0.199 0.000 0.993 471 V HN 0.568 nan 8.190 nan 0.000 0.477 472 D N 3.584 123.929 120.400 -0.092 0.000 2.280 472 D HA 0.239 4.877 4.640 -0.004 0.000 0.236 472 D C 1.215 177.477 176.300 -0.064 0.000 1.082 472 D CA -0.082 53.874 54.000 -0.074 0.000 0.834 472 D CB 1.887 42.642 40.800 -0.074 0.000 1.100 472 D HN 0.601 nan 8.370 nan 0.000 0.486 473 T N 0.166 114.690 114.554 -0.050 0.000 3.085 473 T HA 0.100 4.447 4.350 -0.004 0.000 0.263 473 T C 1.738 176.414 174.700 -0.040 0.000 1.127 473 T CA 0.408 62.486 62.100 -0.036 0.000 1.103 473 T CB -0.005 68.849 68.868 -0.025 0.000 0.921 473 T HN 0.374 nan 8.240 nan 0.000 0.510 474 G N 0.596 109.365 108.800 -0.052 0.000 2.712 474 G HA2 0.197 4.155 3.960 -0.004 0.000 0.212 474 G HA3 0.197 4.155 3.960 -0.004 0.000 0.212 474 G C 0.459 175.313 174.900 -0.076 0.000 1.142 474 G CA -0.321 44.744 45.100 -0.057 0.000 0.789 474 G HN 0.498 nan 8.290 nan 0.000 0.535 475 S N 0.848 116.491 115.700 -0.095 0.000 2.429 475 S HA 0.467 4.935 4.470 -0.004 0.000 0.302 475 S C -0.604 173.906 174.600 -0.151 0.000 1.115 475 S CA -0.690 57.424 58.200 -0.143 0.000 1.095 475 S CB 1.175 64.266 63.200 -0.181 0.000 0.987 475 S HN 0.336 nan 8.310 nan 0.000 0.474 476 N N 1.768 120.382 118.700 -0.144 0.000 2.249 476 N HA 0.216 4.954 4.740 -0.004 0.000 0.296 476 N C -0.111 175.370 175.510 -0.049 0.000 1.051 476 N CA -0.586 52.423 53.050 -0.069 0.000 0.815 476 N CB 1.038 39.528 38.487 0.005 0.000 1.487 476 N HN 0.657 nan 8.380 nan 0.000 0.475 477 W N 1.499 122.852 121.300 0.087 0.000 2.421 477 W HA -0.031 4.627 4.660 -0.004 0.000 0.270 477 W C 2.088 178.638 176.519 0.051 0.000 1.233 477 W CA 0.277 57.690 57.345 0.114 0.000 1.226 477 W CB 0.309 29.910 29.460 0.235 0.000 1.121 477 W HN 0.506 nan 8.180 nan 0.000 0.579 478 S N 0.079 115.912 115.700 0.220 0.000 2.447 478 S HA -0.154 4.314 4.470 -0.004 0.000 0.233 478 S C 1.269 175.915 174.600 0.077 0.000 1.006 478 S CA 1.254 59.517 58.200 0.105 0.000 0.957 478 S CB -0.170 63.060 63.200 0.051 0.000 0.773 478 S HN 0.408 nan 8.310 nan 0.000 0.507 479 E N -0.027 120.212 120.200 0.065 0.000 2.340 479 E HA 0.070 4.417 4.350 -0.004 0.000 0.194 479 E C 1.642 178.269 176.600 0.045 0.000 0.996 479 E CA 0.281 56.699 56.400 0.030 0.000 0.869 479 E CB 0.186 29.882 29.700 -0.006 0.000 0.835 479 E HN 0.235 nan 8.360 nan 0.000 0.493 480 V N 0.900 120.869 119.914 0.091 0.000 2.492 480 V HA -0.103 4.015 4.120 -0.004 0.000 0.241 480 V C 2.098 178.285 176.094 0.155 0.000 1.041 480 V CA 0.739 63.108 62.300 0.116 0.000 1.057 480 V CB -0.212 31.679 31.823 0.113 0.000 0.711 480 V HN 0.213 nan 8.190 nan 0.000 0.468 481 L N 0.364 121.715 121.223 0.214 0.000 1.997 481 L HA -0.195 4.143 4.340 -0.004 0.000 0.216 481 L C -0.039 176.846 176.870 0.024 0.000 1.074 481 L CA 2.156 57.066 54.840 0.117 0.000 0.763 481 L CB -2.021 40.106 42.059 0.113 0.000 0.890 481 L HN 0.349 nan 8.230 nan 0.000 0.434 482 P HA -0.190 nan 4.420 nan 0.000 0.216 482 P C 1.518 178.825 177.300 0.012 0.000 1.150 482 P CA 1.307 64.415 63.100 0.015 0.000 0.837 482 P CB 0.031 31.742 31.700 0.018 0.000 0.786 483 Q N -1.014 118.800 119.800 0.023 0.000 2.079 483 Q HA -0.107 4.231 4.340 -0.004 0.000 0.200 483 Q C 2.163 178.173 176.000 0.017 0.000 0.974 483 Q CA 1.152 56.971 55.803 0.026 0.000 0.840 483 Q CB -0.517 28.245 28.738 0.040 0.000 0.898 483 Q HN 0.262 nan 8.270 nan 0.000 0.430 484 I N 0.482 121.051 120.570 -0.001 0.000 2.142 484 I HA -0.327 3.841 4.170 -0.004 0.000 0.240 484 I C 2.173 178.249 176.117 -0.070 0.000 1.078 484 I CA 1.422 62.691 61.300 -0.051 0.000 1.343 484 I CB -0.447 37.453 38.000 -0.168 0.000 1.046 484 I HN 0.306 nan 8.210 nan 0.000 0.405 485 Q N 0.326 120.080 119.800 -0.077 0.000 2.181 485 Q HA -0.215 4.122 4.340 -0.004 0.000 0.205 485 Q C 2.028 178.031 176.000 0.005 0.000 0.980 485 Q CA 1.337 57.116 55.803 -0.040 0.000 0.862 485 Q CB -0.026 28.702 28.738 -0.017 0.000 0.905 485 Q HN 0.492 nan 8.270 nan 0.000 0.429 486 E N -0.520 119.685 120.200 0.009 0.000 2.250 486 E HA -0.058 4.289 4.350 -0.004 0.000 0.192 486 E C 1.284 177.899 176.600 0.025 0.000 0.986 486 E CA 1.368 57.781 56.400 0.021 0.000 0.849 486 E CB 0.441 30.151 29.700 0.018 0.000 0.797 486 E HN 0.389 nan 8.360 nan 0.000 0.482 487 T N -1.369 113.199 114.554 0.023 0.000 3.174 487 T HA 0.110 4.458 4.350 -0.004 0.000 0.269 487 T C 0.402 175.121 174.700 0.031 0.000 1.017 487 T CA -0.311 61.806 62.100 0.030 0.000 0.899 487 T CB 0.171 69.061 68.868 0.036 0.000 1.077 487 T HN -0.005 nan 8.240 nan 0.000 0.552 488 T N -0.980 113.591 114.554 0.028 0.000 2.901 488 T HA 0.821 5.168 4.350 -0.004 0.000 0.293 488 T C -0.499 174.225 174.700 0.040 0.000 1.084 488 T CA -0.803 61.316 62.100 0.032 0.000 1.008 488 T CB 1.707 70.591 68.868 0.027 0.000 1.170 488 T HN 0.349 nan 8.240 nan 0.000 0.509 489 A N 1.352 124.198 122.820 0.043 0.000 2.310 489 A HA 0.721 5.039 4.320 -0.004 0.000 0.299 489 A C 0.225 177.850 177.584 0.068 0.000 1.147 489 A CA -0.859 51.212 52.037 0.055 0.000 0.818 489 A CB 0.477 19.506 19.000 0.049 0.000 1.096 489 A HN 0.920 nan 8.150 nan 0.000 0.495 490 R N 2.313 122.861 120.500 0.079 0.000 2.265 490 R HA 0.583 4.921 4.340 -0.004 0.000 0.319 490 R C -1.286 175.068 176.300 0.090 0.000 1.006 490 R CA -0.266 55.888 56.100 0.090 0.000 0.880 490 R CB 0.413 30.762 30.300 0.083 0.000 1.077 490 R HN 0.697 nan 8.270 nan 0.000 0.454 491 I N 6.247 126.895 120.570 0.130 0.000 2.378 491 I HA 0.312 4.480 4.170 -0.004 0.000 0.291 491 I C -0.411 175.806 176.117 0.167 0.000 0.992 491 I CA -0.799 60.591 61.300 0.150 0.000 1.154 491 I CB 1.891 40.045 38.000 0.257 0.000 1.315 491 I HN 0.529 nan 8.210 nan 0.000 0.448 492 I N 6.622 127.188 120.570 -0.007 0.000 2.362 492 I HA 0.334 4.501 4.170 -0.004 0.000 0.289 492 I C -0.833 175.215 176.117 -0.114 0.000 0.994 492 I CA -0.422 60.844 61.300 -0.058 0.000 1.158 492 I CB 1.319 39.161 38.000 -0.265 0.000 1.315 492 I HN 0.353 nan 8.210 nan 0.000 0.451 493 F N 7.331 127.053 119.950 -0.379 0.000 2.540 493 F HA 0.430 4.955 4.527 -0.004 0.000 0.317 493 F C 0.320 175.861 175.800 -0.433 0.000 1.104 493 F CA -1.065 56.556 58.000 -0.632 0.000 0.913 493 F CB 1.426 39.578 39.000 -1.414 0.000 1.170 493 F HN 0.545 nan 8.300 nan 0.000 0.450 494 N N 2.540 120.684 118.700 -0.927 0.000 2.234 494 N HA 0.147 4.885 4.740 -0.004 0.000 0.227 494 N C 1.059 176.093 175.510 -0.793 0.000 1.151 494 N CA 0.375 53.013 53.050 -0.686 0.000 0.865 494 N CB 0.177 38.486 38.487 -0.296 0.000 1.066 494 N HN 0.741 nan 8.380 nan 0.000 0.515 495 G N 0.475 108.251 108.800 -1.706 0.000 2.744 495 G HA2 -0.162 3.796 3.960 -0.004 0.000 0.211 495 G HA3 -0.162 3.796 3.960 -0.004 0.000 0.211 495 G C 1.314 176.042 174.900 -0.286 0.000 1.143 495 G CA 0.173 44.775 45.100 -0.831 0.000 0.788 495 G HN 0.382 nan 8.290 nan 0.000 0.534 496 K N 1.048 121.255 120.400 -0.322 0.000 1.991 496 K HA -0.051 4.267 4.320 -0.004 0.000 0.208 496 K C 0.397 177.008 176.600 0.020 0.000 1.038 496 K CA 1.628 57.926 56.287 0.018 0.000 0.943 496 K CB 0.096 32.618 32.500 0.036 0.000 0.736 496 K HN 0.352 nan 8.250 nan 0.000 0.440 497 D N -0.403 119.971 120.400 -0.043 0.000 2.940 497 D HA 0.154 4.791 4.640 -0.004 0.000 0.366 497 D C 0.046 176.289 176.300 -0.096 0.000 1.446 497 D CA -0.286 53.690 54.000 -0.040 0.000 0.780 497 D CB -0.072 40.721 40.800 -0.012 0.000 1.206 497 D HN 0.310 nan 8.370 nan 0.000 0.454 498 L N -1.464 119.678 121.223 -0.134 0.000 4.696 498 L HA -0.244 4.094 4.340 -0.004 0.000 0.425 498 L C -0.608 176.188 176.870 -0.124 0.000 1.115 498 L CA 0.493 55.239 54.840 -0.156 0.000 0.996 498 L CB -1.467 40.435 42.059 -0.263 0.000 2.077 498 L HN 0.306 nan 8.230 nan 0.000 0.792 499 N N 1.032 119.661 118.700 -0.117 0.000 2.479 499 N HA 0.509 5.246 4.740 -0.004 0.000 0.285 499 N C -0.006 175.434 175.510 -0.117 0.000 1.075 499 N CA -0.384 52.613 53.050 -0.089 0.000 0.967 499 N CB 1.212 39.672 38.487 -0.046 0.000 1.137 499 N HN 0.160 nan 8.380 nan 0.000 0.472 500 L N 1.735 122.898 121.223 -0.101 0.000 2.500 500 L HA 0.164 4.501 4.340 -0.004 0.000 0.272 500 L C -0.147 176.688 176.870 -0.058 0.000 1.149 500 L CA -0.207 54.571 54.840 -0.105 0.000 0.897 500 L CB -0.052 41.959 42.059 -0.081 0.000 1.178 500 L HN 0.049 nan 8.230 nan 0.000 0.473 501 V N 3.536 123.432 119.914 -0.030 0.000 2.495 501 V HA 0.331 4.448 4.120 -0.004 0.000 0.298 501 V C 0.031 176.249 176.094 0.206 0.000 1.031 501 V CA -0.667 61.688 62.300 0.091 0.000 0.871 501 V CB 1.861 33.781 31.823 0.162 0.000 0.988 501 V HN 0.765 nan 8.190 nan 0.000 0.432 502 E N 5.398 125.697 120.200 0.165 0.000 2.183 502 E HA 0.636 4.984 4.350 -0.004 0.000 0.271 502 E C -1.106 175.584 176.600 0.151 0.000 0.919 502 E CA -0.864 55.642 56.400 0.177 0.000 0.781 502 E CB 1.413 31.184 29.700 0.119 0.000 1.140 502 E HN 0.505 nan 8.360 nan 0.000 0.402 503 R N 3.040 123.643 120.500 0.172 0.000 2.698 503 R HA 0.480 4.817 4.340 -0.004 0.000 0.275 503 R C -0.804 175.564 176.300 0.113 0.000 1.001 503 R CA -0.829 55.282 56.100 0.019 0.000 0.896 503 R CB 1.996 32.067 30.300 -0.381 0.000 1.218 503 R HN 0.625 nan 8.270 nan 0.000 0.462 504 R N 1.366 121.965 120.500 0.165 0.000 2.599 504 R HA 0.585 4.922 4.340 -0.004 0.000 0.295 504 R C -0.501 175.843 176.300 0.075 0.000 0.963 504 R CA -0.792 55.388 56.100 0.133 0.000 0.883 504 R CB 1.658 32.042 30.300 0.141 0.000 1.171 504 R HN 0.369 nan 8.270 nan 0.000 0.450 505 I N 1.950 122.546 120.570 0.042 0.000 2.465 505 I HA 0.318 4.485 4.170 -0.004 0.000 0.291 505 I C 0.193 176.328 176.117 0.030 0.000 1.014 505 I CA -0.528 60.782 61.300 0.017 0.000 1.093 505 I CB 2.044 40.032 38.000 -0.021 0.000 1.267 505 I HN 0.641 nan 8.210 nan 0.000 0.431 506 A N 4.818 127.664 122.820 0.043 0.000 2.566 506 A HA 0.576 4.894 4.320 -0.004 0.000 0.245 506 A C 0.223 177.825 177.584 0.031 0.000 1.056 506 A CA 0.540 52.606 52.037 0.048 0.000 0.757 506 A CB -0.275 18.765 19.000 0.067 0.000 0.979 506 A HN 0.966 nan 8.150 nan 0.000 0.508 507 A N 2.060 124.898 122.820 0.029 0.000 2.587 507 A HA 0.667 4.984 4.320 -0.004 0.000 0.293 507 A C -0.107 177.489 177.584 0.020 0.000 1.087 507 A CA -0.023 52.026 52.037 0.019 0.000 0.692 507 A CB 0.742 19.750 19.000 0.014 0.000 1.291 507 A HN 2.216 nan 8.150 nan 0.000 0.407 508 V N -0.088 119.834 119.914 0.013 0.000 2.655 508 V HA 0.309 4.426 4.120 -0.004 0.000 0.300 508 V C 0.193 176.294 176.094 0.012 0.000 1.044 508 V CA -0.032 62.276 62.300 0.013 0.000 1.095 508 V CB 0.358 32.184 31.823 0.006 0.000 0.952 508 V HN 0.839 nan 8.190 nan 0.000 0.485 509 N N 6.248 124.956 118.700 0.014 0.000 2.415 509 N HA 0.364 5.101 4.740 -0.004 0.000 0.246 509 N C -1.306 174.209 175.510 0.007 0.000 1.078 509 N CA -1.576 51.481 53.050 0.012 0.000 0.942 509 N CB 1.215 39.710 38.487 0.014 0.000 1.140 509 N HN 0.604 nan 8.380 nan 0.000 0.501 510 P HA -0.165 nan 4.420 nan 0.000 0.219 510 P C 0.911 178.211 177.300 0.000 0.000 1.146 510 P CA 1.024 64.123 63.100 -0.001 0.000 0.808 510 P CB 0.162 31.858 31.700 -0.006 0.000 0.779 511 S N -1.811 113.890 115.700 0.001 0.000 2.528 511 S HA -0.016 4.452 4.470 -0.004 0.000 0.219 511 S C 0.736 175.338 174.600 0.003 0.000 0.985 511 S CA -0.115 58.086 58.200 0.001 0.000 0.914 511 S CB -0.863 62.337 63.200 -0.000 0.000 0.776 511 S HN -0.062 nan 8.310 nan 0.000 0.526 512 D N 3.154 123.557 120.400 0.005 0.000 2.339 512 D HA 0.301 4.938 4.640 -0.004 0.000 0.241 512 D C -1.333 174.971 176.300 0.007 0.000 1.183 512 D CA -2.369 51.635 54.000 0.007 0.000 0.859 512 D CB 1.642 42.448 40.800 0.010 0.000 1.067 512 D HN 0.088 nan 8.370 nan 0.000 0.484 513 P HA -0.103 nan 4.420 nan 0.000 0.226 513 P C 0.994 178.299 177.300 0.007 0.000 1.146 513 P CA 0.790 63.893 63.100 0.005 0.000 0.773 513 P CB 0.350 32.051 31.700 0.003 0.000 0.772 514 L N -1.318 119.911 121.223 0.010 0.000 2.664 514 L HA 0.230 4.567 4.340 -0.004 0.000 0.233 514 L C 1.941 178.822 176.870 0.018 0.000 1.113 514 L CA 0.185 55.033 54.840 0.013 0.000 0.896 514 L CB -0.348 41.719 42.059 0.013 0.000 1.163 514 L HN -0.134 nan 8.230 nan 0.000 0.497 515 E N 0.027 120.237 120.200 0.017 0.000 2.463 515 E HA -0.081 4.267 4.350 -0.004 0.000 0.191 515 E C 1.595 178.206 176.600 0.018 0.000 1.083 515 E CA 0.178 56.590 56.400 0.020 0.000 0.872 515 E CB 0.112 29.823 29.700 0.018 0.000 0.966 515 E HN 0.016 nan 8.360 nan 0.000 0.491 516 T N -1.506 113.058 114.554 0.016 0.000 3.215 516 T HA -0.029 4.319 4.350 -0.004 0.000 0.254 516 T C 1.033 175.743 174.700 0.016 0.000 1.149 516 T CA 1.387 63.495 62.100 0.013 0.000 1.042 516 T CB -0.059 68.815 68.868 0.011 0.000 0.966 516 T HN 0.183 nan 8.240 nan 0.000 0.534 517 T N -0.766 113.800 114.554 0.021 0.000 3.416 517 T HA 0.225 4.573 4.350 -0.004 0.000 0.298 517 T C -0.006 174.713 174.700 0.033 0.000 0.874 517 T CA -0.427 61.688 62.100 0.026 0.000 0.901 517 T CB -0.048 68.836 68.868 0.026 0.000 1.215 517 T HN 0.093 nan 8.240 nan 0.000 0.677 518 K N 2.661 123.080 120.400 0.031 0.000 2.326 518 K HA 0.366 4.683 4.320 -0.004 0.000 0.275 518 K C -2.534 174.083 176.600 0.028 0.000 1.018 518 K CA -1.627 54.681 56.287 0.035 0.000 0.962 518 K CB 0.801 33.322 32.500 0.033 0.000 0.953 518 K HN 0.205 nan 8.250 nan 0.000 0.475 519 P HA -0.049 nan 4.420 nan 0.000 0.266 519 P C -0.738 176.564 177.300 0.004 0.000 1.195 519 P CA 0.121 63.230 63.100 0.016 0.000 0.768 519 P CB 0.431 32.145 31.700 0.022 0.000 0.838 520 D N 1.763 122.158 120.400 -0.009 0.000 2.414 520 D HA 0.171 4.808 4.640 -0.004 0.000 0.242 520 D C -0.119 176.164 176.300 -0.028 0.000 1.129 520 D CA 0.600 54.589 54.000 -0.018 0.000 0.885 520 D CB 0.514 41.300 40.800 -0.023 0.000 1.198 520 D HN 0.174 nan 8.370 nan 0.000 0.437 521 M N 2.119 121.702 119.600 -0.030 0.000 2.197 521 M HA 0.179 4.656 4.480 -0.004 0.000 0.301 521 M C -0.553 175.719 176.300 -0.046 0.000 0.987 521 M CA -0.482 54.795 55.300 -0.039 0.000 0.921 521 M CB 1.628 34.211 32.600 -0.029 0.000 1.569 521 M HN 0.246 nan 8.290 nan 0.000 0.431 522 T N 1.791 116.311 114.554 -0.056 0.000 2.934 522 T HA 0.390 4.738 4.350 -0.004 0.000 0.283 522 T C 0.761 175.425 174.700 -0.059 0.000 1.005 522 T CA -0.926 61.138 62.100 -0.060 0.000 1.041 522 T CB 0.964 69.794 68.868 -0.063 0.000 1.042 522 T HN 0.719 nan 8.240 nan 0.000 0.505 523 L N 0.977 122.163 121.223 -0.062 0.000 2.042 523 L HA 0.045 4.383 4.340 -0.004 0.000 0.210 523 L C 2.480 179.311 176.870 -0.065 0.000 1.076 523 L CA 1.813 56.624 54.840 -0.048 0.000 0.749 523 L CB -1.171 40.845 42.059 -0.071 0.000 0.893 523 L HN 0.822 nan 8.230 nan 0.000 0.432 524 K N -0.520 119.834 120.400 -0.076 0.000 1.991 524 K HA -0.257 4.061 4.320 -0.004 0.000 0.212 524 K C 2.110 178.664 176.600 -0.077 0.000 1.049 524 K CA 1.897 58.138 56.287 -0.076 0.000 0.932 524 K CB -0.102 32.366 32.500 -0.053 0.000 0.717 524 K HN 0.269 nan 8.250 nan 0.000 0.441 525 E N 0.313 120.466 120.200 -0.078 0.000 2.085 525 E HA -0.139 4.208 4.350 -0.004 0.000 0.194 525 E C 1.651 178.186 176.600 -0.109 0.000 0.994 525 E CA 1.546 57.888 56.400 -0.098 0.000 0.801 525 E CB -0.242 29.389 29.700 -0.114 0.000 0.743 525 E HN 0.366 nan 8.360 nan 0.000 0.453 526 A N 0.065 122.830 122.820 -0.091 0.000 1.883 526 A HA -0.172 4.145 4.320 -0.004 0.000 0.217 526 A C 2.050 179.604 177.584 -0.050 0.000 1.186 526 A CA 1.421 53.409 52.037 -0.080 0.000 0.624 526 A CB -0.681 18.296 19.000 -0.038 0.000 0.822 526 A HN 0.299 nan 8.150 nan 0.000 0.444 527 L N -0.348 120.838 121.223 -0.062 0.000 2.083 527 L HA -0.135 4.202 4.340 -0.004 0.000 0.209 527 L C 2.337 179.275 176.870 0.114 0.000 1.083 527 L CA 1.961 56.761 54.840 -0.067 0.000 0.752 527 L CB -0.778 40.973 42.059 -0.513 0.000 0.899 527 L HN 0.382 nan 8.230 nan 0.000 0.433 528 K N -0.403 120.020 120.400 0.039 0.000 1.991 528 K HA -0.067 4.250 4.320 -0.004 0.000 0.207 528 K C 2.033 178.646 176.600 0.022 0.000 1.045 528 K CA 1.641 57.981 56.287 0.087 0.000 0.937 528 K CB -0.260 32.255 32.500 0.026 0.000 0.720 528 K HN 0.376 nan 8.250 nan 0.000 0.438 529 I N -1.846 118.664 120.570 -0.100 0.000 2.394 529 I HA -0.103 4.065 4.170 -0.004 0.000 0.251 529 I C 2.160 178.165 176.117 -0.186 0.000 1.136 529 I CA 1.509 62.688 61.300 -0.201 0.000 1.425 529 I CB -0.292 37.410 38.000 -0.497 0.000 1.079 529 I HN -0.051 nan 8.210 nan 0.000 0.425 530 A N 0.155 122.850 122.820 -0.208 0.000 1.975 530 A HA 0.168 4.485 4.320 -0.004 0.000 0.215 530 A C 1.651 178.878 177.584 -0.595 0.000 1.170 530 A CA 0.972 52.763 52.037 -0.409 0.000 0.656 530 A CB -0.498 18.190 19.000 -0.521 0.000 0.821 530 A HN 0.522 nan 8.150 nan 0.000 0.449 531 F N -2.215 117.764 119.950 0.048 0.000 2.834 531 F HA 0.384 4.908 4.527 -0.004 0.000 0.332 531 F C 1.623 177.526 175.800 0.171 0.000 1.056 531 F CA 0.209 58.267 58.000 0.097 0.000 1.178 531 F CB 0.618 39.619 39.000 0.001 0.000 1.037 531 F HN 0.309 nan 8.300 nan 0.000 0.580 532 G N 0.698 109.671 108.800 0.287 0.000 2.132 532 G HA2 -0.287 3.671 3.960 -0.004 0.000 0.228 532 G HA3 -0.287 3.671 3.960 -0.004 0.000 0.228 532 G C 0.151 175.185 174.900 0.224 0.000 1.000 532 G CA -0.556 44.667 45.100 0.205 0.000 0.693 532 G HN 0.098 nan 8.290 nan 0.000 0.515 533 F N 1.553 121.598 119.950 0.158 0.000 2.589 533 F HA 0.410 4.935 4.527 -0.004 0.000 0.352 533 F C 1.130 176.967 175.800 0.062 0.000 1.168 533 F CA 0.870 58.939 58.000 0.114 0.000 1.353 533 F CB 0.571 39.586 39.000 0.024 0.000 1.116 533 F HN 0.509 nan 8.300 nan 0.000 0.608 534 N N -0.166 118.668 118.700 0.224 0.000 2.853 534 N HA 0.299 5.037 4.740 -0.004 0.000 0.258 534 N C -1.822 173.764 175.510 0.127 0.000 1.444 534 N CA -1.075 52.054 53.050 0.131 0.000 0.837 534 N CB 1.250 39.781 38.487 0.073 0.000 1.489 534 N HN 0.531 nan 8.380 nan 0.000 0.529 535 E N 0.200 120.454 120.200 0.090 0.000 3.406 535 E HA 0.258 4.606 4.350 -0.004 0.000 0.210 535 E C -1.621 175.016 176.600 0.062 0.000 1.167 535 E CA -1.532 54.917 56.400 0.082 0.000 1.132 535 E CB 1.126 30.869 29.700 0.071 0.000 1.309 535 E HN 0.475 nan 8.360 nan 0.000 0.424 536 P HA -0.179 nan 4.420 nan 0.000 0.215 536 P C -0.082 177.241 177.300 0.039 0.000 1.157 536 P CA 1.264 64.388 63.100 0.041 0.000 0.874 536 P CB 0.210 31.930 31.700 0.032 0.000 0.790 537 N N -1.586 117.139 118.700 0.042 0.000 2.672 537 N HA 0.394 5.131 4.740 -0.004 0.000 0.295 537 N C 0.515 176.049 175.510 0.040 0.000 1.924 537 N CA 0.372 53.444 53.050 0.037 0.000 0.851 537 N CB 0.942 39.447 38.487 0.030 0.000 1.281 537 N HN 0.114 nan 8.380 nan 0.000 0.494 538 G N 0.363 109.189 108.800 0.044 0.000 2.284 538 G HA2 -0.279 3.679 3.960 -0.004 0.000 0.247 538 G HA3 -0.279 3.679 3.960 -0.004 0.000 0.247 538 G C -0.230 174.703 174.900 0.055 0.000 1.012 538 G CA -0.298 44.829 45.100 0.045 0.000 0.618 538 G HN 0.446 nan 8.290 nan 0.000 0.521 539 N N 0.477 119.215 118.700 0.064 0.000 2.392 539 N HA 0.493 5.231 4.740 -0.004 0.000 0.283 539 N C -0.703 174.875 175.510 0.114 0.000 1.003 539 N CA -0.627 52.472 53.050 0.081 0.000 0.892 539 N CB 2.420 40.950 38.487 0.073 0.000 1.193 539 N HN 0.218 nan 8.380 nan 0.000 0.487 540 L N 2.839 124.143 121.223 0.134 0.000 2.462 540 L HA 0.023 4.361 4.340 -0.004 0.000 0.272 540 L C -0.038 177.010 176.870 0.296 0.000 1.166 540 L CA 0.718 55.673 54.840 0.191 0.000 0.880 540 L CB -0.019 42.130 42.059 0.150 0.000 1.142 540 L HN 0.653 nan 8.230 nan 0.000 0.473 541 Q N 4.131 124.145 119.800 0.356 0.000 2.565 541 Q HA 0.482 4.819 4.340 -0.004 0.000 0.294 541 Q C -1.822 174.306 176.000 0.213 0.000 1.005 541 Q CA -0.708 55.306 55.803 0.352 0.000 0.771 541 Q CB 1.371 30.225 28.738 0.194 0.000 1.486 541 Q HN 0.472 nan 8.270 nan 0.000 0.422 542 Y N 1.415 121.634 120.300 -0.134 0.000 2.333 542 Y HA 0.301 4.848 4.550 -0.004 0.000 0.324 542 Y C -1.000 174.836 175.900 -0.106 0.000 1.033 542 Y CA -0.341 57.489 58.100 -0.450 0.000 1.224 542 Y CB 1.257 38.992 38.460 -1.208 0.000 1.120 542 Y HN 0.813 nan 8.280 nan 0.000 0.457 543 Q N 4.710 124.251 119.800 -0.432 0.000 2.453 543 Q HA -0.245 4.092 4.340 -0.004 0.000 0.330 543 Q C 1.059 177.012 176.000 -0.078 0.000 1.417 543 Q CA 1.227 56.845 55.803 -0.309 0.000 0.902 543 Q CB -1.645 26.800 28.738 -0.488 0.000 1.154 543 Q HN 1.450 nan 8.270 nan 0.000 0.395 544 G N -0.196 108.591 108.800 -0.022 0.000 2.212 544 G HA2 -0.342 3.615 3.960 -0.004 0.000 0.266 544 G HA3 -0.342 3.615 3.960 -0.004 0.000 0.266 544 G C 0.073 175.018 174.900 0.075 0.000 0.978 544 G CA 0.720 45.835 45.100 0.024 0.000 0.632 544 G HN 0.311 nan 8.290 nan 0.000 0.537 545 K N 1.015 121.505 120.400 0.150 0.000 2.293 545 K HA 0.381 4.698 4.320 -0.004 0.000 0.267 545 K C -0.514 176.268 176.600 0.304 0.000 1.010 545 K CA -0.721 55.699 56.287 0.222 0.000 0.875 545 K CB 1.298 34.005 32.500 0.346 0.000 1.106 545 K HN 0.252 nan 8.250 nan 0.000 0.450 546 D N 2.038 122.557 120.400 0.199 0.000 2.449 546 D HA -0.093 4.544 4.640 -0.004 0.000 0.236 546 D C 1.207 177.721 176.300 0.356 0.000 1.149 546 D CA 0.058 54.183 54.000 0.209 0.000 0.878 546 D CB 0.672 41.521 40.800 0.082 0.000 1.198 546 D HN 0.397 nan 8.370 nan 0.000 0.446 547 I N 2.358 123.153 120.570 0.375 0.000 2.315 547 I HA -0.253 3.914 4.170 -0.004 0.000 0.251 547 I C 2.057 178.343 176.117 0.281 0.000 1.125 547 I CA 1.991 63.573 61.300 0.471 0.000 1.392 547 I CB -0.566 37.646 38.000 0.353 0.000 1.065 547 I HN 0.691 nan 8.210 nan 0.000 0.424 548 T N -2.818 111.647 114.554 -0.148 0.000 3.113 548 T HA -0.057 4.290 4.350 -0.004 0.000 0.263 548 T C 1.426 176.005 174.700 -0.202 0.000 1.143 548 T CA 0.924 62.649 62.100 -0.625 0.000 1.090 548 T CB -0.625 67.856 68.868 -0.645 0.000 0.922 548 T HN 0.525 nan 8.240 nan 0.000 0.521 549 E N 0.088 120.242 120.200 -0.076 0.000 2.511 549 E HA 0.168 4.516 4.350 -0.004 0.000 0.196 549 E C -0.696 175.659 176.600 -0.408 0.000 1.066 549 E CA 0.131 56.388 56.400 -0.239 0.000 0.871 549 E CB 0.001 29.500 29.700 -0.334 0.000 0.863 549 E HN 0.570 nan 8.360 nan 0.000 0.520 550 F N 0.538 120.565 119.950 0.129 0.000 2.532 550 F HA 0.257 4.782 4.527 -0.004 0.000 0.321 550 F C 0.067 175.954 175.800 0.144 0.000 1.089 550 F CA -1.468 56.605 58.000 0.121 0.000 0.926 550 F CB 1.535 40.612 39.000 0.128 0.000 1.168 550 F HN -0.260 nan 8.300 nan 0.000 0.459 551 D N 1.460 121.982 120.400 0.203 0.000 2.177 551 D HA 0.398 5.036 4.640 -0.004 0.000 0.247 551 D C -1.310 174.913 176.300 -0.129 0.000 1.063 551 D CA -0.148 53.931 54.000 0.131 0.000 0.867 551 D CB 0.723 41.568 40.800 0.076 0.000 1.168 551 D HN 0.186 nan 8.370 nan 0.000 0.445 552 F N 3.080 122.960 119.950 -0.117 0.000 2.405 552 F HA 0.329 4.854 4.527 -0.004 0.000 0.355 552 F C 0.767 176.184 175.800 -0.637 0.000 1.121 552 F CA -0.652 57.103 58.000 -0.408 0.000 1.112 552 F CB 0.895 39.661 39.000 -0.391 0.000 1.126 552 F HN 0.281 nan 8.300 nan 0.000 0.481 553 N N 3.978 122.287 118.700 -0.652 0.000 2.258 553 N HA 0.492 5.230 4.740 -0.004 0.000 0.299 553 N C -1.739 173.335 175.510 -0.727 0.000 1.047 553 N CA -0.292 52.408 53.050 -0.583 0.000 0.814 553 N CB 1.495 39.817 38.487 -0.275 0.000 1.413 553 N HN 0.284 nan 8.380 nan 0.000 0.478 554 F N 0.299 120.250 119.950 0.002 0.000 2.579 554 F HA 0.273 4.797 4.527 -0.004 0.000 0.324 554 F C 0.450 176.211 175.800 -0.065 0.000 1.058 554 F CA -0.963 57.021 58.000 -0.026 0.000 0.944 554 F CB 0.747 39.743 39.000 -0.008 0.000 1.245 554 F HN 0.433 nan 8.300 nan 0.000 0.477 555 D N -0.145 120.287 120.400 0.053 0.000 2.362 555 D HA 0.036 4.673 4.640 -0.004 0.000 0.238 555 D C 1.165 177.489 176.300 0.040 0.000 1.212 555 D CA -0.231 53.686 54.000 -0.137 0.000 0.902 555 D CB 0.562 40.988 40.800 -0.624 0.000 1.180 555 D HN 0.755 nan 8.370 nan 0.000 0.445 556 Q N 0.172 120.022 119.800 0.083 0.000 2.133 556 Q HA -0.400 3.938 4.340 -0.004 0.000 0.208 556 Q C 1.866 177.950 176.000 0.140 0.000 0.991 556 Q CA 2.025 57.912 55.803 0.139 0.000 0.867 556 Q CB -0.220 28.620 28.738 0.170 0.000 0.911 556 Q HN 0.671 nan 8.270 nan 0.000 0.417 557 Q N -0.408 119.513 119.800 0.201 0.000 2.096 557 Q HA -0.038 4.299 4.340 -0.004 0.000 0.197 557 Q C 2.058 178.102 176.000 0.073 0.000 0.964 557 Q CA 1.983 57.874 55.803 0.147 0.000 0.838 557 Q CB 0.076 28.936 28.738 0.203 0.000 0.906 557 Q HN 0.522 nan 8.270 nan 0.000 0.444 558 T N -0.430 114.168 114.554 0.073 0.000 2.720 558 T HA -0.212 4.136 4.350 -0.004 0.000 0.268 558 T C 1.887 176.504 174.700 -0.138 0.000 1.037 558 T CA 1.404 63.486 62.100 -0.030 0.000 1.144 558 T CB -0.520 68.363 68.868 0.025 0.000 0.864 558 T HN 0.214 nan 8.240 nan 0.000 0.444 559 S N 0.629 116.323 115.700 -0.009 0.000 2.359 559 S HA -0.222 4.245 4.470 -0.004 0.000 0.223 559 S C 2.236 176.799 174.600 -0.062 0.000 1.039 559 S CA 1.656 59.857 58.200 0.001 0.000 1.042 559 S CB -0.387 62.895 63.200 0.137 0.000 0.915 559 S HN 0.539 nan 8.310 nan 0.000 0.439 560 Q N 0.666 120.454 119.800 -0.020 0.000 2.077 560 Q HA -0.176 4.162 4.340 -0.004 0.000 0.206 560 Q C 2.303 178.261 176.000 -0.070 0.000 0.989 560 Q CA 1.679 57.464 55.803 -0.029 0.000 0.853 560 Q CB -0.341 28.395 28.738 -0.003 0.000 0.907 560 Q HN 0.535 nan 8.270 nan 0.000 0.418 561 N N 0.826 119.474 118.700 -0.085 0.000 2.036 561 N HA -0.188 4.550 4.740 -0.004 0.000 0.195 561 N C 1.667 177.076 175.510 -0.169 0.000 1.037 561 N CA 1.424 54.409 53.050 -0.109 0.000 0.855 561 N CB -0.108 38.320 38.487 -0.098 0.000 1.033 561 N HN 0.170 nan 8.380 nan 0.000 0.423 562 I N 1.189 121.589 120.570 -0.283 0.000 2.163 562 I HA -0.209 3.959 4.170 -0.004 0.000 0.243 562 I C 2.332 178.316 176.117 -0.221 0.000 1.085 562 I CA 1.132 62.217 61.300 -0.358 0.000 1.347 562 I CB -1.110 36.451 38.000 -0.732 0.000 1.044 562 I HN 0.179 nan 8.210 nan 0.000 0.408 563 K N 0.941 121.244 120.400 -0.161 0.000 2.152 563 K HA -0.154 4.163 4.320 -0.004 0.000 0.206 563 K C 1.805 178.360 176.600 -0.076 0.000 1.048 563 K CA 1.509 57.743 56.287 -0.089 0.000 0.933 563 K CB -0.100 32.371 32.500 -0.048 0.000 0.721 563 K HN 0.449 nan 8.250 nan 0.000 0.447 564 N N -0.419 118.234 118.700 -0.080 0.000 2.250 564 N HA -0.111 4.627 4.740 -0.004 0.000 0.181 564 N C 1.643 177.113 175.510 -0.067 0.000 1.017 564 N CA 0.490 53.503 53.050 -0.061 0.000 0.866 564 N CB 0.091 38.547 38.487 -0.052 0.000 0.985 564 N HN 0.195 nan 8.380 nan 0.000 0.429 565 Q N 0.777 120.523 119.800 -0.090 0.000 2.135 565 Q HA -0.126 4.212 4.340 -0.004 0.000 0.204 565 Q C 2.037 177.988 176.000 -0.082 0.000 0.981 565 Q CA 1.035 56.784 55.803 -0.090 0.000 0.856 565 Q CB -0.047 28.620 28.738 -0.119 0.000 0.902 565 Q HN 0.447 nan 8.270 nan 0.000 0.425 566 L N -0.356 120.814 121.223 -0.089 0.000 2.072 566 L HA -0.126 4.212 4.340 -0.004 0.000 0.205 566 L C 2.528 179.366 176.870 -0.053 0.000 1.079 566 L CA 0.759 55.553 54.840 -0.077 0.000 0.752 566 L CB -0.623 41.387 42.059 -0.082 0.000 0.906 566 L HN 0.193 nan 8.230 nan 0.000 0.436 567 A N 0.119 122.911 122.820 -0.046 0.000 1.873 567 A HA -0.287 4.031 4.320 -0.004 0.000 0.218 567 A C 2.134 179.699 177.584 -0.030 0.000 1.193 567 A CA 2.055 54.072 52.037 -0.033 0.000 0.629 567 A CB -0.609 18.374 19.000 -0.029 0.000 0.826 567 A HN 0.338 nan 8.150 nan 0.000 0.447 568 E N -0.269 119.910 120.200 -0.035 0.000 2.171 568 E HA -0.141 4.206 4.350 -0.004 0.000 0.197 568 E C 1.650 178.231 176.600 -0.030 0.000 0.997 568 E CA 1.097 57.478 56.400 -0.031 0.000 0.810 568 E CB -0.300 29.378 29.700 -0.036 0.000 0.738 568 E HN 0.629 nan 8.360 nan 0.000 0.467 569 L N 0.137 121.338 121.223 -0.036 0.000 2.591 569 L HA 0.076 4.414 4.340 -0.004 0.000 0.228 569 L C 0.415 177.269 176.870 -0.026 0.000 1.133 569 L CA 0.013 54.833 54.840 -0.033 0.000 0.880 569 L CB -0.120 41.912 42.059 -0.044 0.000 1.033 569 L HN 0.142 nan 8.230 nan 0.000 0.450 570 N N 0.152 118.838 118.700 -0.024 0.000 2.693 570 N HA -0.175 4.562 4.740 -0.004 0.000 0.249 570 N C 0.147 175.646 175.510 -0.018 0.000 1.119 570 N CA 0.866 53.905 53.050 -0.018 0.000 0.717 570 N CB -0.592 37.888 38.487 -0.012 0.000 1.071 570 N HN 0.395 nan 8.380 nan 0.000 0.555 571 A N -0.603 122.201 122.820 -0.027 0.000 2.303 571 A HA 0.547 4.864 4.320 -0.004 0.000 0.317 571 A C 1.122 178.690 177.584 -0.026 0.000 1.149 571 A CA 0.143 52.164 52.037 -0.027 0.000 0.822 571 A CB 1.355 20.331 19.000 -0.041 0.000 1.131 571 A HN 0.132 nan 8.150 nan 0.000 0.493 572 T N 0.304 114.848 114.554 -0.016 0.000 2.985 572 T HA 0.157 4.504 4.350 -0.004 0.000 0.254 572 T C 0.225 174.918 174.700 -0.013 0.000 1.021 572 T CA 0.098 62.192 62.100 -0.010 0.000 0.957 572 T CB -0.397 68.473 68.868 0.004 0.000 1.047 572 T HN 0.658 nan 8.240 nan 0.000 0.511 573 N N 1.079 119.767 118.700 -0.021 0.000 2.480 573 N HA 0.257 4.994 4.740 -0.004 0.000 0.289 573 N C 0.523 175.970 175.510 -0.104 0.000 1.073 573 N CA -0.184 52.851 53.050 -0.025 0.000 0.885 573 N CB 1.548 40.069 38.487 0.057 0.000 1.421 573 N HN 0.157 nan 8.380 nan 0.000 0.503 574 I N 3.616 124.033 120.570 -0.255 0.000 2.454 574 I HA -0.241 3.926 4.170 -0.004 0.000 0.254 574 I C 0.926 176.814 176.117 -0.382 0.000 1.156 574 I CA 1.251 62.319 61.300 -0.387 0.000 1.433 574 I CB 0.119 37.791 38.000 -0.547 0.000 1.082 574 I HN 0.566 nan 8.210 nan 0.000 0.432 575 Y N 0.645 120.895 120.300 -0.084 0.000 2.352 575 Y HA -0.202 4.346 4.550 -0.004 0.000 0.292 575 Y C 2.713 178.592 175.900 -0.036 0.000 1.136 575 Y CA 1.514 59.588 58.100 -0.044 0.000 1.227 575 Y CB -1.477 37.006 38.460 0.037 0.000 0.991 575 Y HN 0.233 nan 8.280 nan 0.000 0.545 576 T N -1.561 113.046 114.554 0.090 0.000 2.962 576 T HA -0.064 4.283 4.350 -0.004 0.000 0.270 576 T C 1.213 175.917 174.700 0.006 0.000 1.088 576 T CA 1.317 63.446 62.100 0.049 0.000 1.127 576 T CB -0.655 68.231 68.868 0.031 0.000 0.883 576 T HN 0.298 nan 8.240 nan 0.000 0.493 577 V N -1.855 118.035 119.914 -0.039 0.000 2.925 577 V HA 0.468 4.585 4.120 -0.004 0.000 0.361 577 V C 1.359 177.397 176.094 -0.094 0.000 1.361 577 V CA -0.476 61.788 62.300 -0.060 0.000 1.184 577 V CB -0.954 30.826 31.823 -0.070 0.000 1.245 577 V HN 0.277 nan 8.190 nan 0.000 0.575 578 L N 1.381 122.548 121.223 -0.094 0.000 2.127 578 L HA -0.119 4.218 4.340 -0.004 0.000 0.211 578 L C 2.525 179.344 176.870 -0.085 0.000 1.089 578 L CA 2.345 57.114 54.840 -0.118 0.000 0.757 578 L CB -0.324 41.686 42.059 -0.083 0.000 0.899 578 L HN 0.649 nan 8.230 nan 0.000 0.434 579 D N -0.651 119.716 120.400 -0.056 0.000 2.347 579 D HA -0.149 4.488 4.640 -0.004 0.000 0.213 579 D C 1.662 177.932 176.300 -0.051 0.000 0.985 579 D CA 0.699 54.671 54.000 -0.047 0.000 0.879 579 D CB 0.053 40.836 40.800 -0.028 0.000 0.919 579 D HN 0.240 nan 8.370 nan 0.000 0.526 580 K N -0.429 119.936 120.400 -0.058 0.000 2.354 580 K HA 0.201 4.518 4.320 -0.004 0.000 0.194 580 K C 0.374 176.930 176.600 -0.073 0.000 1.038 580 K CA -0.217 56.035 56.287 -0.057 0.000 1.052 580 K CB 0.941 33.411 32.500 -0.050 0.000 0.861 580 K HN 0.061 nan 8.250 nan 0.000 0.535 581 I N 3.105 123.619 120.570 -0.094 0.000 2.352 581 I HA 0.071 4.238 4.170 -0.004 0.000 0.290 581 I C -0.157 175.903 176.117 -0.096 0.000 1.036 581 I CA -0.359 60.873 61.300 -0.114 0.000 1.336 581 I CB 0.916 38.821 38.000 -0.159 0.000 1.407 581 I HN -0.070 nan 8.210 nan 0.000 0.497 582 K N 6.435 126.782 120.400 -0.088 0.000 2.201 582 K HA 0.411 4.728 4.320 -0.004 0.000 0.278 582 K C -0.494 176.064 176.600 -0.070 0.000 1.027 582 K CA -1.057 55.189 56.287 -0.068 0.000 0.909 582 K CB 1.529 33.997 32.500 -0.054 0.000 1.062 582 K HN 0.260 nan 8.250 nan 0.000 0.465 583 L N 2.651 123.844 121.223 -0.050 0.000 2.371 583 L HA 0.223 4.561 4.340 -0.004 0.000 0.272 583 L C 0.370 177.227 176.870 -0.023 0.000 1.124 583 L CA 0.367 55.187 54.840 -0.034 0.000 0.816 583 L CB 0.207 42.257 42.059 -0.015 0.000 1.129 583 L HN 0.604 nan 8.230 nan 0.000 0.448 584 N N 0.605 119.296 118.700 -0.015 0.000 2.381 584 N HA 0.708 5.445 4.740 -0.004 0.000 0.294 584 N C -0.884 174.636 175.510 0.017 0.000 1.216 584 N CA -1.006 52.044 53.050 -0.001 0.000 0.803 584 N CB 1.390 39.874 38.487 -0.006 0.000 1.372 584 N HN 0.715 nan 8.380 nan 0.000 0.500 585 A N 0.864 123.698 122.820 0.023 0.000 2.531 585 A HA 0.099 4.417 4.320 -0.004 0.000 0.236 585 A C 0.425 178.039 177.584 0.049 0.000 1.062 585 A CA 0.588 52.646 52.037 0.034 0.000 0.760 585 A CB -0.122 18.897 19.000 0.031 0.000 0.995 585 A HN 0.921 nan 8.150 nan 0.000 0.501 586 K N -0.357 120.083 120.400 0.066 0.000 3.434 586 K HA -0.136 4.182 4.320 -0.004 0.000 0.303 586 K C -0.228 176.452 176.600 0.133 0.000 1.351 586 K CA 1.075 57.422 56.287 0.101 0.000 0.900 586 K CB -1.758 30.798 32.500 0.095 0.000 1.385 586 K HN 0.812 nan 8.250 nan 0.000 0.477 587 M N 1.029 120.686 119.600 0.095 0.000 2.288 587 M HA 0.215 4.692 4.480 -0.004 0.000 0.334 587 M C 0.109 176.462 176.300 0.088 0.000 1.150 587 M CA -0.035 55.319 55.300 0.090 0.000 1.118 587 M CB 0.803 33.438 32.600 0.059 0.000 1.501 587 M HN 0.008 nan 8.290 nan 0.000 0.462 588 N N 3.416 122.160 118.700 0.074 0.000 2.346 588 N HA 0.572 5.310 4.740 -0.004 0.000 0.289 588 N C -1.498 174.073 175.510 0.103 0.000 1.027 588 N CA -0.312 52.761 53.050 0.039 0.000 0.864 588 N CB 2.210 40.653 38.487 -0.073 0.000 1.370 588 N HN 0.540 nan 8.380 nan 0.000 0.481 589 I N 2.026 122.642 120.570 0.077 0.000 2.499 589 I HA 0.329 4.496 4.170 -0.004 0.000 0.288 589 I C -0.976 175.076 176.117 -0.108 0.000 1.048 589 I CA -0.892 60.456 61.300 0.081 0.000 1.062 589 I CB 2.343 40.477 38.000 0.224 0.000 1.238 589 I HN 0.186 nan 8.210 nan 0.000 0.426 590 L N 8.181 129.266 121.223 -0.231 0.000 2.325 590 L HA 0.628 4.965 4.340 -0.004 0.000 0.281 590 L C -1.040 175.628 176.870 -0.337 0.000 1.004 590 L CA -0.091 54.585 54.840 -0.274 0.000 0.823 590 L CB 1.181 43.092 42.059 -0.246 0.000 1.236 590 L HN 0.410 nan 8.230 nan 0.000 0.415 591 I N 5.671 126.059 120.570 -0.303 0.000 2.410 591 I HA 0.514 4.682 4.170 -0.004 0.000 0.286 591 I C -0.360 175.678 176.117 -0.131 0.000 1.009 591 I CA -0.603 60.509 61.300 -0.313 0.000 1.111 591 I CB 1.398 39.165 38.000 -0.388 0.000 1.262 591 I HN 0.549 nan 8.210 nan 0.000 0.443 592 R N 3.649 124.112 120.500 -0.061 0.000 2.574 592 R HA 0.226 4.564 4.340 -0.004 0.000 0.288 592 R C -0.992 175.448 176.300 0.234 0.000 1.004 592 R CA -0.975 55.100 56.100 -0.040 0.000 0.895 592 R CB 2.230 32.283 30.300 -0.411 0.000 1.191 592 R HN 0.518 nan 8.270 nan 0.000 0.444 593 D N 2.751 123.353 120.400 0.336 0.000 2.581 593 D HA -0.078 4.559 4.640 -0.004 0.000 0.238 593 D C 0.473 176.887 176.300 0.190 0.000 1.145 593 D CA 0.821 54.903 54.000 0.135 0.000 0.866 593 D CB 0.898 41.880 40.800 0.302 0.000 1.151 593 D HN 0.405 nan 8.370 nan 0.000 0.500 594 K N 3.160 123.543 120.400 -0.029 0.000 2.442 594 K HA -0.084 4.234 4.320 -0.004 0.000 0.198 594 K C 1.732 178.271 176.600 -0.102 0.000 1.042 594 K CA 0.459 56.749 56.287 0.005 0.000 0.958 594 K CB 0.234 32.711 32.500 -0.038 0.000 0.766 594 K HN 0.456 nan 8.250 nan 0.000 0.474 595 R N 0.144 120.457 120.500 -0.312 0.000 2.280 595 R HA 0.018 4.355 4.340 -0.004 0.000 0.207 595 R C 0.160 175.933 176.300 -0.879 0.000 1.043 595 R CA 0.614 56.316 56.100 -0.664 0.000 1.006 595 R CB -0.161 29.560 30.300 -0.965 0.000 0.885 595 R HN -0.015 nan 8.270 nan 0.000 0.467 596 F N 0.210 120.064 119.950 -0.160 0.000 2.556 596 F HA 0.376 4.900 4.527 -0.004 0.000 0.327 596 F C 0.596 176.151 175.800 -0.408 0.000 1.059 596 F CA -1.245 56.510 58.000 -0.410 0.000 0.953 596 F CB 1.079 39.724 39.000 -0.592 0.000 1.227 596 F HN -0.166 nan 8.300 nan 0.000 0.478 597 H N 0.103 119.044 119.070 -0.216 0.000 2.481 597 H HA 0.403 4.956 4.556 -0.004 0.000 0.339 597 H C -1.415 173.676 175.328 -0.395 0.000 1.131 597 H CA -0.604 55.330 56.048 -0.188 0.000 1.301 597 H CB 1.011 30.729 29.762 -0.073 0.000 1.476 597 H HN 0.464 nan 8.280 nan 0.000 0.529 598 Y N 1.185 121.589 120.300 0.173 0.000 2.425 598 Y HA 0.106 4.653 4.550 -0.004 0.000 0.344 598 Y C 0.069 175.999 175.900 0.050 0.000 0.969 598 Y CA -1.176 56.977 58.100 0.088 0.000 1.052 598 Y CB 1.178 39.676 38.460 0.063 0.000 1.215 598 Y HN 0.733 nan 8.280 nan 0.000 0.451 599 D N 0.565 121.064 120.400 0.164 0.000 2.414 599 D HA 0.151 4.788 4.640 -0.004 0.000 0.259 599 D C 0.847 177.201 176.300 0.089 0.000 1.269 599 D CA -0.429 53.627 54.000 0.093 0.000 1.028 599 D CB 0.684 41.513 40.800 0.049 0.000 1.093 599 D HN 0.490 nan 8.370 nan 0.000 0.545 600 R N -1.063 119.464 120.500 0.045 0.000 2.193 600 R HA -0.014 4.323 4.340 -0.004 0.000 0.229 600 R C 1.402 177.710 176.300 0.014 0.000 1.110 600 R CA 1.070 57.184 56.100 0.025 0.000 0.988 600 R CB -0.385 29.918 30.300 0.005 0.000 0.871 600 R HN 0.518 nan 8.270 nan 0.000 0.458 601 N N 0.568 119.281 118.700 0.021 0.000 2.521 601 N HA -0.022 4.716 4.740 -0.004 0.000 0.188 601 N C -0.358 175.180 175.510 0.046 0.000 1.146 601 N CA 0.042 53.101 53.050 0.016 0.000 0.893 601 N CB 0.265 38.759 38.487 0.011 0.000 0.975 601 N HN 0.149 nan 8.380 nan 0.000 0.451 602 N N 0.031 118.778 118.700 0.078 0.000 2.776 602 N HA -0.175 4.563 4.740 -0.004 0.000 0.250 602 N C -0.822 174.797 175.510 0.181 0.000 1.112 602 N CA 0.686 53.797 53.050 0.101 0.000 0.733 602 N CB -1.400 37.086 38.487 -0.001 0.000 1.097 602 N HN 0.313 nan 8.380 nan 0.000 0.558 603 I N 1.083 121.744 120.570 0.150 0.000 2.519 603 I HA 0.285 4.452 4.170 -0.004 0.000 0.287 603 I C 1.168 177.375 176.117 0.149 0.000 1.047 603 I CA -0.367 60.999 61.300 0.111 0.000 1.381 603 I CB 1.081 39.100 38.000 0.032 0.000 1.417 603 I HN 0.141 nan 8.210 nan 0.000 0.540 604 A N 5.748 128.583 122.820 0.026 0.000 2.454 604 A HA 0.399 4.716 4.320 -0.004 0.000 0.260 604 A C 0.670 178.135 177.584 -0.199 0.000 1.106 604 A CA -0.268 51.590 52.037 -0.298 0.000 0.780 604 A CB 0.269 18.949 19.000 -0.533 0.000 1.044 604 A HN 0.768 nan 8.150 nan 0.000 0.498 605 V N 0.253 120.073 119.914 -0.155 0.000 3.398 605 V HA 0.662 4.780 4.120 -0.004 0.000 0.298 605 V C 0.574 176.640 176.094 -0.047 0.000 1.496 605 V CA 0.605 62.863 62.300 -0.071 0.000 1.044 605 V CB -0.494 31.317 31.823 -0.020 0.000 0.880 605 V HN 1.559 nan 8.190 nan 0.000 0.443 606 G N -0.740 108.022 108.800 -0.063 0.000 2.428 606 G HA2 0.846 4.804 3.960 -0.004 0.000 0.304 606 G HA3 0.846 4.804 3.960 -0.004 0.000 0.304 606 G C -1.489 173.281 174.900 -0.216 0.000 1.303 606 G CA 0.121 45.174 45.100 -0.078 0.000 0.825 606 G HN 1.320 nan 8.290 nan 0.000 0.484 607 A N -0.583 121.961 122.820 -0.460 0.000 2.608 607 A HA 0.667 4.984 4.320 -0.004 0.000 0.292 607 A C -1.401 175.867 177.584 -0.527 0.000 1.066 607 A CA -0.626 51.044 52.037 -0.610 0.000 0.676 607 A CB 1.165 19.979 19.000 -0.311 0.000 1.277 607 A HN 0.585 nan 8.150 nan 0.000 0.413 608 D N 1.096 121.263 120.400 -0.389 0.000 2.478 608 D HA 0.056 4.694 4.640 -0.004 0.000 0.234 608 D C 1.254 177.502 176.300 -0.087 0.000 1.154 608 D CA 0.341 54.274 54.000 -0.113 0.000 0.874 608 D CB 0.739 41.504 40.800 -0.059 0.000 1.198 608 D HN 0.604 nan 8.370 nan 0.000 0.455 609 E N 0.642 120.826 120.200 -0.026 0.000 2.097 609 E HA -0.182 4.166 4.350 -0.004 0.000 0.196 609 E C 1.829 178.416 176.600 -0.022 0.000 1.000 609 E CA 1.098 57.487 56.400 -0.018 0.000 0.804 609 E CB 0.045 29.746 29.700 0.002 0.000 0.740 609 E HN 0.272 nan 8.360 nan 0.000 0.454 610 S N 0.259 115.944 115.700 -0.024 0.000 2.356 610 S HA -0.133 4.334 4.470 -0.004 0.000 0.223 610 S C 2.182 176.762 174.600 -0.032 0.000 1.032 610 S CA 0.879 59.064 58.200 -0.024 0.000 1.005 610 S CB -0.127 63.058 63.200 -0.025 0.000 0.867 610 S HN 0.071 nan 8.310 nan 0.000 0.449 611 V N 1.363 121.237 119.914 -0.067 0.000 2.343 611 V HA -0.141 3.976 4.120 -0.004 0.000 0.247 611 V C 2.276 178.353 176.094 -0.028 0.000 1.051 611 V CA 1.496 63.741 62.300 -0.091 0.000 1.036 611 V CB -0.640 31.065 31.823 -0.197 0.000 0.654 611 V HN 0.337 nan 8.190 nan 0.000 0.451 612 V N -0.319 119.588 119.914 -0.012 0.000 2.358 612 V HA -0.259 3.858 4.120 -0.004 0.000 0.246 612 V C 2.387 178.570 176.094 0.149 0.000 1.047 612 V CA 1.993 64.339 62.300 0.077 0.000 1.035 612 V CB -0.702 31.129 31.823 0.013 0.000 0.658 612 V HN 0.547 nan 8.190 nan 0.000 0.452 613 K N -0.446 119.988 120.400 0.058 0.000 2.057 613 K HA -0.149 4.169 4.320 -0.004 0.000 0.206 613 K C 2.253 178.917 176.600 0.106 0.000 1.050 613 K CA 1.213 57.537 56.287 0.062 0.000 0.935 613 K CB -0.205 32.304 32.500 0.015 0.000 0.715 613 K HN 0.365 nan 8.250 nan 0.000 0.439 614 E N 0.748 120.987 120.200 0.065 0.000 2.085 614 E HA -0.166 4.182 4.350 -0.004 0.000 0.194 614 E C 1.976 178.616 176.600 0.067 0.000 0.994 614 E CA 1.201 57.630 56.400 0.048 0.000 0.801 614 E CB -0.127 29.578 29.700 0.007 0.000 0.743 614 E HN 0.306 nan 8.360 nan 0.000 0.453 615 A N 0.380 123.252 122.820 0.088 0.000 2.121 615 A HA -0.151 4.166 4.320 -0.004 0.000 0.218 615 A C 1.199 178.741 177.584 -0.070 0.000 1.154 615 A CA 1.188 53.233 52.037 0.014 0.000 0.679 615 A CB -0.538 18.460 19.000 -0.003 0.000 0.795 615 A HN 0.208 nan 8.150 nan 0.000 0.458 616 H N -1.658 117.446 119.070 0.056 0.000 2.549 616 H HA 0.248 4.801 4.556 -0.004 0.000 0.279 616 H C 1.851 177.222 175.328 0.072 0.000 1.018 616 H CA -0.129 55.965 56.048 0.077 0.000 1.175 616 H CB 0.142 29.972 29.762 0.113 0.000 1.485 616 H HN 0.361 nan 8.280 nan 0.000 0.543 617 R N 0.807 121.383 120.500 0.126 0.000 2.091 617 R HA -0.079 4.259 4.340 -0.004 0.000 0.238 617 R C 0.255 176.600 176.300 0.076 0.000 1.136 617 R CA 0.908 57.061 56.100 0.089 0.000 0.959 617 R CB 0.081 30.411 30.300 0.050 0.000 0.856 617 R HN 0.410 nan 8.270 nan 0.000 0.437 618 E N 1.639 121.869 120.200 0.050 0.000 1.775 618 E HA 0.032 4.379 4.350 -0.004 0.000 0.266 618 E C -1.003 175.624 176.600 0.044 0.000 1.191 618 E CA -0.049 56.371 56.400 0.035 0.000 1.048 618 E CB 0.629 30.334 29.700 0.009 0.000 1.081 618 E HN -0.023 nan 8.360 nan 0.000 0.434 619 V N 6.107 126.065 119.914 0.073 0.000 2.267 619 V HA -0.013 4.104 4.120 -0.004 0.000 0.254 619 V C 1.670 177.793 176.094 0.048 0.000 1.144 619 V CA -0.239 62.109 62.300 0.079 0.000 0.992 619 V CB 0.026 31.956 31.823 0.177 0.000 1.199 619 V HN 0.645 nan 8.190 nan 0.000 0.493 620 I N 1.764 122.345 120.570 0.017 0.000 2.145 620 I HA -0.170 3.998 4.170 -0.004 0.000 0.244 620 I C 1.160 177.280 176.117 0.005 0.000 1.075 620 I CA 1.688 62.991 61.300 0.005 0.000 1.332 620 I CB -0.416 37.577 38.000 -0.011 0.000 1.033 620 I HN 0.672 nan 8.210 nan 0.000 0.410 621 N N 0.278 118.974 118.700 -0.005 0.000 2.371 621 N HA 0.147 4.884 4.740 -0.004 0.000 0.280 621 N C -1.277 174.213 175.510 -0.033 0.000 1.084 621 N CA -0.067 52.977 53.050 -0.009 0.000 0.892 621 N CB 2.330 40.801 38.487 -0.026 0.000 1.653 621 N HN 0.089 nan 8.380 nan 0.000 0.480 622 S N 1.085 116.782 115.700 -0.005 0.000 2.548 622 S HA 0.881 5.349 4.470 -0.004 0.000 0.286 622 S C -0.609 173.990 174.600 -0.001 0.000 1.098 622 S CA -0.398 57.777 58.200 -0.042 0.000 0.930 622 S CB 1.829 65.066 63.200 0.061 0.000 1.070 622 S HN 0.797 nan 8.310 nan 0.000 0.480 623 S N 0.026 115.708 115.700 -0.031 0.000 2.636 623 S HA 0.423 4.891 4.470 -0.004 0.000 0.266 623 S C 0.613 175.265 174.600 0.086 0.000 1.147 623 S CA -0.114 58.105 58.200 0.032 0.000 0.815 623 S CB 0.283 63.490 63.200 0.012 0.000 1.119 623 S HN 1.457 nan 8.310 nan 0.000 0.470 624 T N -1.215 113.424 114.554 0.141 0.000 3.077 624 T HA 0.102 4.449 4.350 -0.004 0.000 0.269 624 T C 0.897 175.751 174.700 0.257 0.000 1.146 624 T CA 1.413 63.652 62.100 0.232 0.000 1.091 624 T CB -0.617 68.355 68.868 0.173 0.000 0.892 624 T HN 0.694 nan 8.240 nan 0.000 0.533 625 E N 0.487 120.748 120.200 0.102 0.000 2.452 625 E HA 0.448 4.795 4.350 -0.004 0.000 0.197 625 E C 1.100 177.534 176.600 -0.277 0.000 1.022 625 E CA 0.024 56.460 56.400 0.060 0.000 0.890 625 E CB 0.531 30.291 29.700 0.101 0.000 0.918 625 E HN 0.682 nan 8.360 nan 0.000 0.496 626 G N 0.453 108.741 108.800 -0.853 0.000 2.357 626 G HA2 0.053 4.010 3.960 -0.004 0.000 0.289 626 G HA3 0.053 4.010 3.960 -0.004 0.000 0.289 626 G C -1.731 172.554 174.900 -1.025 0.000 1.302 626 G CA -1.109 42.878 45.100 -1.855 0.000 0.936 626 G HN -0.005 nan 8.290 nan 0.000 0.513 627 L N -0.123 120.551 121.223 -0.916 0.000 2.329 627 L HA 0.737 5.075 4.340 -0.004 0.000 0.279 627 L C -0.610 176.146 176.870 -0.190 0.000 1.014 627 L CA -0.950 53.586 54.840 -0.506 0.000 0.814 627 L CB 1.803 43.517 42.059 -0.575 0.000 1.257 627 L HN 0.500 nan 8.230 nan 0.000 0.424 628 L N 4.961 126.145 121.223 -0.065 0.000 2.280 628 L HA 0.638 4.975 4.340 -0.004 0.000 0.287 628 L C -0.808 176.040 176.870 -0.036 0.000 1.023 628 L CA 0.024 54.867 54.840 0.004 0.000 0.819 628 L CB 1.065 43.122 42.059 -0.003 0.000 1.212 628 L HN 0.415 nan 8.230 nan 0.000 0.420 629 L N 3.464 124.666 121.223 -0.036 0.000 2.376 629 L HA 0.606 4.944 4.340 -0.004 0.000 0.258 629 L C -0.408 176.441 176.870 -0.036 0.000 1.013 629 L CA -0.968 53.852 54.840 -0.034 0.000 0.822 629 L CB 1.688 43.723 42.059 -0.040 0.000 1.388 629 L HN 0.375 nan 8.230 nan 0.000 0.413 630 N N 2.487 121.166 118.700 -0.035 0.000 2.469 630 N HA 0.486 5.224 4.740 -0.004 0.000 0.239 630 N C -0.972 174.500 175.510 -0.065 0.000 1.053 630 N CA 0.017 53.044 53.050 -0.038 0.000 0.937 630 N CB 1.125 39.597 38.487 -0.026 0.000 1.163 630 N HN 0.463 nan 8.380 nan 0.000 0.509 631 I N 0.330 120.853 120.570 -0.078 0.000 2.493 631 I HA 0.132 4.299 4.170 -0.004 0.000 0.298 631 I C 0.672 176.759 176.117 -0.051 0.000 0.998 631 I CA -0.935 60.297 61.300 -0.114 0.000 1.137 631 I CB 1.766 39.663 38.000 -0.173 0.000 1.310 631 I HN 0.245 nan 8.210 nan 0.000 0.445 632 D N 5.577 125.956 120.400 -0.036 0.000 2.425 632 D HA -0.014 4.623 4.640 -0.004 0.000 0.247 632 D C 0.975 177.290 176.300 0.024 0.000 1.147 632 D CA -0.030 53.973 54.000 0.005 0.000 0.879 632 D CB 1.202 42.015 40.800 0.021 0.000 1.179 632 D HN 0.607 nan 8.370 nan 0.000 0.456 633 K N 3.278 123.691 120.400 0.023 0.000 2.127 633 K HA -0.216 4.101 4.320 -0.004 0.000 0.208 633 K C 0.961 177.570 176.600 0.014 0.000 1.047 633 K CA 1.368 57.666 56.287 0.018 0.000 0.927 633 K CB -0.005 32.503 32.500 0.014 0.000 0.716 633 K HN 0.364 nan 8.250 nan 0.000 0.450 634 D N 1.479 121.903 120.400 0.040 0.000 2.117 634 D HA -0.102 4.536 4.640 -0.004 0.000 0.198 634 D C 2.097 178.419 176.300 0.037 0.000 0.982 634 D CA 0.912 54.915 54.000 0.004 0.000 0.828 634 D CB -0.158 40.727 40.800 0.141 0.000 0.967 634 D HN 0.152 nan 8.370 nan 0.000 0.464 635 I N 1.262 121.943 120.570 0.185 0.000 2.163 635 I HA -0.221 3.946 4.170 -0.004 0.000 0.243 635 I C 2.439 178.620 176.117 0.105 0.000 1.085 635 I CA 1.046 62.474 61.300 0.212 0.000 1.347 635 I CB -0.730 37.356 38.000 0.144 0.000 1.044 635 I HN 0.014 nan 8.210 nan 0.000 0.408 636 R N 0.610 121.149 120.500 0.066 0.000 2.117 636 R HA -0.194 4.143 4.340 -0.004 0.000 0.243 636 R C 2.237 178.553 176.300 0.026 0.000 1.143 636 R CA 1.146 57.286 56.100 0.066 0.000 0.968 636 R CB -0.311 30.020 30.300 0.053 0.000 0.863 636 R HN 0.345 nan 8.270 nan 0.000 0.444 637 K N 1.044 121.426 120.400 -0.029 0.000 2.280 637 K HA -0.131 4.186 4.320 -0.004 0.000 0.202 637 K C 1.568 178.111 176.600 -0.095 0.000 1.047 637 K CA 1.055 57.297 56.287 -0.076 0.000 0.942 637 K CB 0.051 32.463 32.500 -0.147 0.000 0.739 637 K HN 0.224 nan 8.250 nan 0.000 0.457 638 I N -1.901 118.617 120.570 -0.085 0.000 3.928 638 I HA 0.181 4.349 4.170 -0.004 0.000 0.335 638 I C -0.209 175.888 176.117 -0.034 0.000 1.325 638 I CA -0.062 61.192 61.300 -0.077 0.000 1.107 638 I CB 0.270 38.222 38.000 -0.079 0.000 1.014 638 I HN -0.210 nan 8.210 nan 0.000 0.400 639 L N 1.368 122.579 121.223 -0.020 0.000 2.296 639 L HA 0.449 4.786 4.340 -0.004 0.000 0.286 639 L C 1.175 178.029 176.870 -0.026 0.000 1.023 639 L CA -0.337 54.469 54.840 -0.057 0.000 0.812 639 L CB 1.887 43.888 42.059 -0.096 0.000 1.223 639 L HN 0.281 nan 8.230 nan 0.000 0.421 640 S N 0.680 116.366 115.700 -0.023 0.000 2.503 640 S HA 0.393 4.861 4.470 -0.004 0.000 0.217 640 S C 0.653 175.302 174.600 0.081 0.000 0.999 640 S CA 0.243 58.480 58.200 0.061 0.000 0.914 640 S CB 0.514 63.766 63.200 0.088 0.000 0.782 640 S HN 0.856 nan 8.310 nan 0.000 0.520 641 G N -0.805 107.986 108.800 -0.016 0.000 2.340 641 G HA2 0.503 4.460 3.960 -0.004 0.000 0.299 641 G HA3 0.503 4.460 3.960 -0.004 0.000 0.299 641 G C -2.254 172.557 174.900 -0.149 0.000 1.291 641 G CA -0.938 44.185 45.100 0.038 0.000 0.841 641 G HN 0.183 nan 8.290 nan 0.000 0.500 642 Y N -1.115 119.235 120.300 0.083 0.000 2.553 642 Y HA 0.721 5.269 4.550 -0.004 0.000 0.347 642 Y C 0.107 176.061 175.900 0.090 0.000 1.019 642 Y CA -0.775 57.379 58.100 0.090 0.000 1.032 642 Y CB 2.561 41.074 38.460 0.088 0.000 1.284 642 Y HN 0.436 nan 8.280 nan 0.000 0.466 643 I N 2.809 123.547 120.570 0.281 0.000 2.433 643 I HA 0.478 4.645 4.170 -0.004 0.000 0.292 643 I C -1.058 175.198 176.117 0.232 0.000 1.001 643 I CA -0.956 60.458 61.300 0.191 0.000 1.119 643 I CB 1.567 39.619 38.000 0.086 0.000 1.289 643 I HN 0.220 nan 8.210 nan 0.000 0.438 644 V N 5.651 125.620 119.914 0.090 0.000 2.483 644 V HA 0.477 4.594 4.120 -0.004 0.000 0.295 644 V C -0.216 175.867 176.094 -0.018 0.000 1.035 644 V CA -0.541 61.733 62.300 -0.044 0.000 0.896 644 V CB 1.664 33.299 31.823 -0.314 0.000 0.986 644 V HN 0.759 nan 8.190 nan 0.000 0.447 645 E N 3.770 123.977 120.200 0.011 0.000 2.314 645 E HA 0.606 4.953 4.350 -0.004 0.000 0.272 645 E C -1.775 174.812 176.600 -0.022 0.000 0.884 645 E CA -0.717 55.704 56.400 0.035 0.000 0.753 645 E CB 2.395 32.209 29.700 0.191 0.000 1.213 645 E HN 0.630 nan 8.360 nan 0.000 0.432 646 I N 2.761 123.296 120.570 -0.057 0.000 2.460 646 I HA 0.323 4.490 4.170 -0.004 0.000 0.298 646 I C -0.231 175.798 176.117 -0.146 0.000 0.989 646 I CA -0.520 60.724 61.300 -0.093 0.000 1.173 646 I CB 1.837 39.779 38.000 -0.097 0.000 1.338 646 I HN 0.523 nan 8.210 nan 0.000 0.456 647 E N 4.906 124.994 120.200 -0.186 0.000 2.248 647 E HA 0.246 4.594 4.350 -0.004 0.000 0.267 647 E C -1.535 174.827 176.600 -0.398 0.000 0.877 647 E CA -0.773 55.501 56.400 -0.211 0.000 0.759 647 E CB 1.730 31.377 29.700 -0.089 0.000 1.182 647 E HN 0.627 nan 8.360 nan 0.000 0.418 648 D N 1.788 121.932 120.400 -0.427 0.000 2.466 648 D HA 0.054 4.691 4.640 -0.004 0.000 0.262 648 D C 1.093 177.362 176.300 -0.053 0.000 1.177 648 D CA -0.060 53.668 54.000 -0.453 0.000 1.035 648 D CB 0.571 41.123 40.800 -0.414 0.000 1.105 648 D HN 0.460 nan 8.370 nan 0.000 0.551 649 T N -1.693 112.935 114.554 0.123 0.000 2.778 649 T HA -0.225 4.122 4.350 -0.004 0.000 0.269 649 T C 1.156 175.883 174.700 0.046 0.000 1.050 649 T CA 1.518 63.684 62.100 0.109 0.000 1.137 649 T CB -0.447 68.502 68.868 0.135 0.000 0.860 649 T HN 0.594 nan 8.240 nan 0.000 0.468 650 E N 0.607 120.821 120.200 0.023 0.000 2.444 650 E HA 0.392 4.739 4.350 -0.004 0.000 0.191 650 E C 1.439 178.032 176.600 -0.011 0.000 1.041 650 E CA 0.101 56.506 56.400 0.008 0.000 0.883 650 E CB -0.037 29.669 29.700 0.010 0.000 1.024 650 E HN 0.628 nan 8.360 nan 0.000 0.470 651 G N 0.895 109.680 108.800 -0.024 0.000 2.179 651 G HA2 -0.283 3.674 3.960 -0.004 0.000 0.260 651 G HA3 -0.283 3.674 3.960 -0.004 0.000 0.260 651 G C 0.081 174.953 174.900 -0.047 0.000 0.977 651 G CA -0.147 44.935 45.100 -0.030 0.000 0.641 651 G HN 0.143 nan 8.290 nan 0.000 0.533 652 L N 0.805 121.989 121.223 -0.065 0.000 2.397 652 L HA 0.578 4.916 4.340 -0.004 0.000 0.271 652 L C 0.706 177.513 176.870 -0.104 0.000 1.148 652 L CA 0.578 55.374 54.840 -0.073 0.000 0.825 652 L CB 1.049 43.067 42.059 -0.069 0.000 1.117 652 L HN 0.181 nan 8.230 nan 0.000 0.456 653 K N 2.663 123.013 120.400 -0.082 0.000 2.318 653 K HA 0.586 4.903 4.320 -0.004 0.000 0.249 653 K C -0.989 175.565 176.600 -0.077 0.000 0.942 653 K CA -0.803 55.436 56.287 -0.080 0.000 0.808 653 K CB 2.119 34.588 32.500 -0.051 0.000 1.189 653 K HN 0.419 nan 8.250 nan 0.000 0.428 654 E N 2.107 122.260 120.200 -0.077 0.000 2.287 654 E HA 0.168 4.516 4.350 -0.004 0.000 0.274 654 E C -1.269 175.301 176.600 -0.051 0.000 0.896 654 E CA -0.576 55.786 56.400 -0.062 0.000 0.788 654 E CB 2.218 31.882 29.700 -0.060 0.000 1.244 654 E HN 0.261 nan 8.360 nan 0.000 0.408 655 V N 5.468 125.353 119.914 -0.048 0.000 2.555 655 V HA 0.024 4.141 4.120 -0.004 0.000 0.286 655 V C 1.664 177.738 176.094 -0.032 0.000 1.044 655 V CA -0.222 62.053 62.300 -0.041 0.000 1.026 655 V CB 0.514 32.305 31.823 -0.053 0.000 0.981 655 V HN 0.681 nan 8.190 nan 0.000 0.480 656 I N 3.773 124.324 120.570 -0.033 0.000 2.110 656 I HA -0.085 4.083 4.170 -0.004 0.000 0.236 656 I C 1.525 177.644 176.117 0.003 0.000 1.068 656 I CA 1.172 62.461 61.300 -0.018 0.000 1.333 656 I CB -1.044 36.929 38.000 -0.045 0.000 1.054 656 I HN 0.861 nan 8.210 nan 0.000 0.402 657 N N 1.958 120.662 118.700 0.007 0.000 3.245 657 N HA -0.046 4.691 4.740 -0.004 0.000 0.296 657 N C -0.264 175.209 175.510 -0.062 0.000 1.254 657 N CA -0.002 53.045 53.050 -0.005 0.000 1.190 657 N CB -0.279 38.242 38.487 0.058 0.000 1.460 657 N HN 0.161 nan 8.380 nan 0.000 0.538 658 D N 0.972 121.337 120.400 -0.057 0.000 3.085 658 D HA 0.155 4.793 4.640 -0.004 0.000 0.243 658 D C -0.608 175.657 176.300 -0.058 0.000 1.232 658 D CA -0.027 53.942 54.000 -0.052 0.000 0.913 658 D CB -0.106 40.672 40.800 -0.037 0.000 1.108 658 D HN 0.312 nan 8.370 nan 0.000 0.468 659 R N 0.362 120.806 120.500 -0.093 0.000 2.535 659 R HA 0.056 4.393 4.340 -0.004 0.000 0.274 659 R C 0.542 176.776 176.300 -0.110 0.000 1.090 659 R CA -0.766 55.277 56.100 -0.096 0.000 0.930 659 R CB 0.935 31.116 30.300 -0.198 0.000 1.223 659 R HN 0.189 nan 8.270 nan 0.000 0.441 660 Y N 1.382 121.645 120.300 -0.063 0.000 2.283 660 Y HA -0.251 4.297 4.550 -0.004 0.000 0.285 660 Y C 1.101 177.010 175.900 0.016 0.000 1.176 660 Y CA 1.988 60.076 58.100 -0.021 0.000 1.229 660 Y CB -0.150 38.298 38.460 -0.021 0.000 0.975 660 Y HN 0.534 nan 8.280 nan 0.000 0.537 661 D N -0.359 119.508 120.400 -0.888 0.000 2.342 661 D HA 0.039 4.676 4.640 -0.004 0.000 0.221 661 D C 0.767 176.771 176.300 -0.494 0.000 1.101 661 D CA 0.181 53.755 54.000 -0.710 0.000 0.837 661 D CB -0.441 39.837 40.800 -0.870 0.000 0.938 661 D HN 0.566 nan 8.370 nan 0.000 0.508 662 M N 0.323 119.636 119.600 -0.477 0.000 2.685 662 M HA 0.286 4.763 4.480 -0.004 0.000 0.355 662 M C 0.732 176.872 176.300 -0.267 0.000 1.197 662 M CA -0.086 54.774 55.300 -0.734 0.000 0.947 662 M CB 0.808 32.806 32.600 -1.003 0.000 1.346 662 M HN -0.065 nan 8.290 nan 0.000 0.516 663 L N 0.432 121.609 121.223 -0.077 0.000 2.585 663 L HA 0.088 4.426 4.340 -0.004 0.000 0.226 663 L C 0.826 177.791 176.870 0.158 0.000 1.113 663 L CA 0.046 54.930 54.840 0.074 0.000 0.876 663 L CB -0.441 41.669 42.059 0.085 0.000 1.072 663 L HN 0.448 nan 8.230 nan 0.000 0.468 664 N N 1.944 120.732 118.700 0.148 0.000 3.178 664 N HA 0.009 4.747 4.740 -0.004 0.000 0.300 664 N C 0.600 176.212 175.510 0.171 0.000 1.242 664 N CA -0.020 53.116 53.050 0.144 0.000 1.192 664 N CB -0.204 38.322 38.487 0.065 0.000 1.463 664 N HN 0.537 nan 8.380 nan 0.000 0.539 665 I N -3.401 117.275 120.570 0.175 0.000 4.018 665 I HA 0.257 4.424 4.170 -0.004 0.000 0.337 665 I C 0.274 176.367 176.117 -0.040 0.000 1.327 665 I CA -0.562 60.780 61.300 0.070 0.000 1.100 665 I CB 0.179 38.245 38.000 0.110 0.000 1.025 665 I HN 0.173 nan 8.210 nan 0.000 0.396 666 S N 1.709 117.433 115.700 0.040 0.000 2.525 666 S HA 0.737 5.205 4.470 -0.004 0.000 0.290 666 S C -0.091 174.527 174.600 0.030 0.000 1.152 666 S CA 0.083 58.270 58.200 -0.022 0.000 1.072 666 S CB 1.446 64.704 63.200 0.095 0.000 1.027 666 S HN 0.502 nan 8.310 nan 0.000 0.500 667 S N 3.644 119.360 115.700 0.027 0.000 2.564 667 S HA 0.671 5.138 4.470 -0.004 0.000 0.274 667 S C -1.167 173.471 174.600 0.064 0.000 1.124 667 S CA -0.926 57.308 58.200 0.057 0.000 0.869 667 S CB 1.041 64.282 63.200 0.068 0.000 1.105 667 S HN 0.743 nan 8.310 nan 0.000 0.472 668 L N 1.967 123.218 121.223 0.046 0.000 2.371 668 L HA 0.562 4.900 4.340 -0.004 0.000 0.272 668 L C 0.413 177.296 176.870 0.021 0.000 1.124 668 L CA 0.127 54.986 54.840 0.032 0.000 0.816 668 L CB 0.658 42.730 42.059 0.022 0.000 1.129 668 L HN 0.801 nan 8.230 nan 0.000 0.448 669 R N 2.511 123.016 120.500 0.008 0.000 2.758 669 R HA 0.293 4.631 4.340 -0.004 0.000 0.265 669 R C 0.590 176.879 176.300 -0.019 0.000 1.016 669 R CA -0.742 55.349 56.100 -0.015 0.000 1.040 669 R CB 1.072 31.350 30.300 -0.037 0.000 1.152 669 R HN 0.641 nan 8.270 nan 0.000 0.503 670 Q N 0.767 120.550 119.800 -0.028 0.000 2.226 670 Q HA -0.172 4.165 4.340 -0.004 0.000 0.204 670 Q C 0.837 176.823 176.000 -0.024 0.000 0.975 670 Q CA 1.812 57.600 55.803 -0.024 0.000 0.866 670 Q CB 0.058 28.779 28.738 -0.028 0.000 0.915 670 Q HN 0.574 nan 8.270 nan 0.000 0.440 671 D N -1.613 118.769 120.400 -0.030 0.000 2.378 671 D HA -0.037 4.601 4.640 -0.004 0.000 0.227 671 D C 1.108 177.396 176.300 -0.021 0.000 1.012 671 D CA 1.039 55.022 54.000 -0.028 0.000 0.905 671 D CB -0.080 40.699 40.800 -0.035 0.000 0.895 671 D HN 0.302 nan 8.370 nan 0.000 0.532 672 G N -0.515 108.274 108.800 -0.017 0.000 2.194 672 G HA2 -0.279 3.679 3.960 -0.004 0.000 0.236 672 G HA3 -0.279 3.679 3.960 -0.004 0.000 0.236 672 G C 0.172 175.065 174.900 -0.011 0.000 0.987 672 G CA 0.068 45.161 45.100 -0.012 0.000 0.635 672 G HN 0.494 nan 8.290 nan 0.000 0.520 673 K N 0.739 121.130 120.400 -0.014 0.000 2.098 673 K HA 0.605 4.923 4.320 -0.004 0.000 0.261 673 K C -0.062 176.540 176.600 0.003 0.000 0.987 673 K CA -0.207 56.072 56.287 -0.012 0.000 0.916 673 K CB 1.116 33.604 32.500 -0.021 0.000 1.039 673 K HN 0.043 nan 8.250 nan 0.000 0.455 674 T N 2.023 116.579 114.554 0.004 0.000 2.799 674 T HA 0.274 4.622 4.350 -0.004 0.000 0.286 674 T C -1.139 173.593 174.700 0.053 0.000 0.973 674 T CA -0.328 61.783 62.100 0.018 0.000 1.035 674 T CB 0.107 68.967 68.868 -0.013 0.000 0.932 674 T HN 0.258 nan 8.240 nan 0.000 0.469 675 F N 4.555 124.431 119.950 -0.124 0.000 2.427 675 F HA 0.613 5.136 4.527 -0.005 0.000 0.346 675 F C -0.778 174.900 175.800 -0.204 0.000 1.120 675 F CA -1.833 56.064 58.000 -0.171 0.000 1.033 675 F CB 0.540 39.454 39.000 -0.143 0.000 1.126 675 F HN 0.418 nan 8.300 nan 0.000 0.462 676 I N 5.769 125.856 120.570 -0.805 0.000 2.359 676 I HA 0.162 4.329 4.170 -0.004 0.000 0.284 676 I C -0.796 174.650 176.117 -1.119 0.000 1.018 676 I CA -0.605 60.224 61.300 -0.784 0.000 1.173 676 I CB 1.012 38.617 38.000 -0.658 0.000 1.326 676 I HN 0.424 nan 8.210 nan 0.000 0.462 677 D N 6.583 126.430 120.400 -0.922 0.000 2.411 677 D HA 0.148 4.785 4.640 -0.004 0.000 0.225 677 D C 0.837 177.016 176.300 -0.202 0.000 1.156 677 D CA -0.266 53.212 54.000 -0.871 0.000 0.874 677 D CB 0.621 41.130 40.800 -0.486 0.000 1.034 677 D HN 0.212 nan 8.370 nan 0.000 0.502 678 F N 2.617 122.387 119.950 -0.300 0.000 2.216 678 F HA -0.063 4.460 4.527 -0.006 0.000 0.300 678 F C 2.047 177.808 175.800 -0.064 0.000 1.085 678 F CA 0.778 58.700 58.000 -0.129 0.000 1.326 678 F CB -0.515 38.435 39.000 -0.083 0.000 1.027 678 F HN 0.389 nan 8.300 nan 0.000 0.497 679 K N 0.340 120.814 120.400 0.122 0.000 2.283 679 K HA -0.170 4.147 4.320 -0.004 0.000 0.202 679 K C 1.981 178.575 176.600 -0.011 0.000 1.048 679 K CA 0.950 57.279 56.287 0.070 0.000 0.948 679 K CB -0.155 32.383 32.500 0.063 0.000 0.742 679 K HN 0.153 nan 8.250 nan 0.000 0.458 680 K N 0.324 120.667 120.400 -0.095 0.000 2.097 680 K HA -0.150 4.167 4.320 -0.004 0.000 0.206 680 K C 0.402 176.712 176.600 -0.483 0.000 1.049 680 K CA 1.336 57.432 56.287 -0.318 0.000 0.933 680 K CB 0.115 32.342 32.500 -0.455 0.000 0.717 680 K HN 0.113 nan 8.250 nan 0.000 0.442 681 Y N -0.428 119.886 120.300 0.023 0.000 2.716 681 Y HA 0.251 4.799 4.550 -0.005 0.000 0.260 681 Y C -0.259 175.652 175.900 0.018 0.000 1.141 681 Y CA -0.769 57.338 58.100 0.012 0.000 1.168 681 Y CB 0.382 38.841 38.460 -0.001 0.000 1.189 681 Y HN 0.042 nan 8.280 nan 0.000 0.549 682 N N 0.969 119.733 118.700 0.106 0.000 2.610 682 N HA 0.106 4.843 4.740 -0.004 0.000 0.309 682 N C -0.600 174.950 175.510 0.066 0.000 1.536 682 N CA 0.082 53.185 53.050 0.090 0.000 0.954 682 N CB -0.210 38.332 38.487 0.091 0.000 1.310 682 N HN 0.064 nan 8.380 nan 0.000 0.502 683 D N 1.453 121.891 120.400 0.064 0.000 2.792 683 D HA -0.224 4.413 4.640 -0.004 0.000 0.231 683 D C -0.293 176.023 176.300 0.027 0.000 1.160 683 D CA 0.790 54.816 54.000 0.044 0.000 0.697 683 D CB -0.339 40.486 40.800 0.041 0.000 1.070 683 D HN 0.505 nan 8.370 nan 0.000 0.426 684 K N -2.887 117.523 120.400 0.015 0.000 3.391 684 K HA -0.206 4.111 4.320 -0.004 0.000 0.307 684 K C 0.281 176.897 176.600 0.028 0.000 1.304 684 K CA 0.779 57.070 56.287 0.006 0.000 0.904 684 K CB -1.754 30.744 32.500 -0.004 0.000 1.293 684 K HN 0.431 nan 8.250 nan 0.000 0.470 685 L N 1.153 122.404 121.223 0.047 0.000 2.319 685 L HA 0.500 4.837 4.340 -0.004 0.000 0.267 685 L C -1.935 174.992 176.870 0.096 0.000 1.011 685 L CA -2.388 52.488 54.840 0.061 0.000 0.818 685 L CB 1.423 43.514 42.059 0.052 0.000 1.316 685 L HN -0.228 nan 8.230 nan 0.000 0.432 686 P HA 0.039 nan 4.420 nan 0.000 0.269 686 P C -0.670 176.733 177.300 0.171 0.000 1.217 686 P CA -0.135 63.055 63.100 0.150 0.000 0.783 686 P CB 0.543 32.324 31.700 0.134 0.000 0.898 687 L N 1.708 123.051 121.223 0.199 0.000 2.453 687 L HA 0.055 4.393 4.340 -0.004 0.000 0.272 687 L C 0.682 177.680 176.870 0.212 0.000 1.182 687 L CA -0.118 54.825 54.840 0.171 0.000 0.858 687 L CB -0.457 41.673 42.059 0.119 0.000 1.120 687 L HN 0.395 nan 8.230 nan 0.000 0.474 688 Y N 4.182 124.524 120.300 0.070 0.000 2.404 688 Y HA 0.392 4.944 4.550 0.004 0.000 0.344 688 Y C -0.284 175.663 175.900 0.078 0.000 0.970 688 Y CA -0.856 57.284 58.100 0.066 0.000 1.180 688 Y CB 0.612 39.104 38.460 0.054 0.000 1.138 688 Y HN 0.359 nan 8.280 nan 0.000 0.510 689 I N 5.799 126.141 120.570 -0.381 0.000 2.310 689 I HA 0.098 4.266 4.170 -0.004 0.000 0.287 689 I C 1.229 176.992 176.117 -0.591 0.000 1.073 689 I CA 0.224 61.338 61.300 -0.309 0.000 1.216 689 I CB 0.965 38.910 38.000 -0.092 0.000 1.415 689 I HN 0.748 nan 8.210 nan 0.000 0.480 690 S N 3.526 118.851 115.700 -0.625 0.000 2.399 690 S HA -0.072 4.396 4.470 -0.004 0.000 0.231 690 S C 1.007 175.352 174.600 -0.426 0.000 1.022 690 S CA 0.675 58.546 58.200 -0.549 0.000 0.983 690 S CB -0.215 62.851 63.200 -0.223 0.000 0.803 690 S HN 0.617 nan 8.310 nan 0.000 0.480 691 N N 1.638 119.980 118.700 -0.596 0.000 2.448 691 N HA 0.358 5.096 4.740 -0.004 0.000 0.279 691 N C -2.367 172.907 175.510 -0.394 0.000 1.025 691 N CA -2.351 50.331 53.050 -0.612 0.000 0.898 691 N CB 2.001 39.839 38.487 -1.082 0.000 1.303 691 N HN -0.101 nan 8.380 nan 0.000 0.495 692 P HA -0.103 nan 4.420 nan 0.000 0.220 692 P C 0.246 177.593 177.300 0.077 0.000 1.144 692 P CA 1.055 64.162 63.100 0.012 0.000 0.800 692 P CB 0.459 32.234 31.700 0.126 0.000 0.772 693 N N -1.571 117.152 118.700 0.038 0.000 2.461 693 N HA -0.022 4.715 4.740 -0.004 0.000 0.188 693 N C 0.352 175.968 175.510 0.177 0.000 1.134 693 N CA 0.338 53.457 53.050 0.116 0.000 0.878 693 N CB -0.164 38.393 38.487 0.117 0.000 0.972 693 N HN 0.188 nan 8.380 nan 0.000 0.456 694 Y N 1.704 121.989 120.300 -0.025 0.000 2.326 694 Y HA 0.195 4.743 4.550 -0.004 0.000 0.333 694 Y C 0.917 176.776 175.900 -0.068 0.000 1.240 694 Y CA -0.637 57.439 58.100 -0.041 0.000 1.365 694 Y CB 0.463 38.895 38.460 -0.046 0.000 1.289 694 Y HN -0.253 nan 8.280 nan 0.000 0.548 695 K N 0.896 121.344 120.400 0.080 0.000 2.110 695 K HA 0.571 4.888 4.320 -0.004 0.000 0.263 695 K C -1.189 175.418 176.600 0.012 0.000 0.975 695 K CA -0.753 55.534 56.287 0.000 0.000 0.895 695 K CB 1.454 33.929 32.500 -0.042 0.000 1.060 695 K HN 0.253 nan 8.250 nan 0.000 0.448 696 V N 3.719 123.655 119.914 0.035 0.000 2.347 696 V HA 0.222 4.340 4.120 -0.004 0.000 0.280 696 V C -0.603 175.544 176.094 0.088 0.000 1.021 696 V CA -0.948 61.382 62.300 0.049 0.000 0.847 696 V CB 0.957 32.847 31.823 0.112 0.000 0.990 696 V HN 0.710 nan 8.190 nan 0.000 0.444 697 N N 3.701 122.416 118.700 0.025 0.000 2.405 697 N HA 0.652 5.389 4.740 -0.004 0.000 0.299 697 N C -0.917 174.561 175.510 -0.054 0.000 1.075 697 N CA -0.350 52.669 53.050 -0.052 0.000 0.884 697 N CB 2.616 41.021 38.487 -0.137 0.000 1.194 697 N HN 0.351 nan 8.380 nan 0.000 0.491 698 V N 2.515 122.363 119.914 -0.110 0.000 2.588 698 V HA 0.442 4.560 4.120 -0.004 0.000 0.304 698 V C -1.240 174.771 176.094 -0.138 0.000 1.042 698 V CA -0.660 61.649 62.300 0.014 0.000 0.877 698 V CB 1.012 32.914 31.823 0.132 0.000 0.996 698 V HN 0.514 nan 8.190 nan 0.000 0.425 699 Y N 2.007 122.391 120.300 0.141 0.000 2.446 699 Y HA 0.793 5.340 4.550 -0.005 0.000 0.345 699 Y C 0.390 176.316 175.900 0.044 0.000 0.984 699 Y CA -0.720 57.420 58.100 0.066 0.000 1.058 699 Y CB 2.089 40.558 38.460 0.015 0.000 1.220 699 Y HN 0.722 nan 8.280 nan 0.000 0.455 700 A N 1.965 124.796 122.820 0.018 0.000 2.312 700 A HA 0.807 5.125 4.320 -0.004 0.000 0.328 700 A C -1.238 176.230 177.584 -0.193 0.000 1.158 700 A CA -0.666 51.166 52.037 -0.342 0.000 0.821 700 A CB 0.673 19.422 19.000 -0.419 0.000 1.170 700 A HN 0.523 nan 8.150 nan 0.000 0.490 701 V N 2.355 122.116 119.914 -0.254 0.000 2.409 701 V HA 0.457 4.575 4.120 -0.004 0.000 0.291 701 V C 0.599 176.622 176.094 -0.119 0.000 1.020 701 V CA -0.300 61.923 62.300 -0.127 0.000 0.848 701 V CB 1.330 33.108 31.823 -0.075 0.000 0.990 701 V HN 1.085 nan 8.190 nan 0.000 0.430 702 T N 1.151 115.658 114.554 -0.079 0.000 2.899 702 T HA 0.289 4.636 4.350 -0.004 0.000 0.295 702 T C 1.093 175.764 174.700 -0.049 0.000 1.033 702 T CA -0.466 61.599 62.100 -0.058 0.000 1.084 702 T CB 1.221 70.065 68.868 -0.040 0.000 0.979 702 T HN 0.578 nan 8.240 nan 0.000 0.532 703 K N 0.788 121.162 120.400 -0.043 0.000 2.077 703 K HA -0.233 4.084 4.320 -0.004 0.000 0.213 703 K C 2.377 178.948 176.600 -0.048 0.000 1.051 703 K CA 2.316 58.576 56.287 -0.044 0.000 0.929 703 K CB -0.198 32.277 32.500 -0.042 0.000 0.715 703 K HN 0.938 nan 8.250 nan 0.000 0.451 704 E N -0.024 120.159 120.200 -0.029 0.000 2.338 704 E HA -0.181 4.167 4.350 -0.004 0.000 0.197 704 E C 0.707 177.285 176.600 -0.038 0.000 1.007 704 E CA 1.343 57.729 56.400 -0.023 0.000 0.849 704 E CB -0.161 29.546 29.700 0.013 0.000 0.774 704 E HN 0.410 nan 8.360 nan 0.000 0.506 705 N N 0.018 118.693 118.700 -0.042 0.000 2.236 705 N HA 0.040 4.778 4.740 -0.004 0.000 0.196 705 N C -0.572 174.895 175.510 -0.072 0.000 1.114 705 N CA -0.060 52.960 53.050 -0.050 0.000 0.859 705 N CB 0.807 39.272 38.487 -0.037 0.000 0.982 705 N HN -0.037 nan 8.380 nan 0.000 0.493 706 T N 2.594 117.093 114.554 -0.092 0.000 2.867 706 T HA 0.094 4.442 4.350 -0.004 0.000 0.297 706 T C 0.462 175.065 174.700 -0.163 0.000 0.989 706 T CA -0.019 62.001 62.100 -0.133 0.000 1.159 706 T CB 0.318 69.061 68.868 -0.208 0.000 0.928 706 T HN 0.169 nan 8.240 nan 0.000 0.538 707 I N 3.356 123.852 120.570 -0.123 0.000 2.396 707 I HA 0.448 4.616 4.170 -0.004 0.000 0.292 707 I C 0.689 176.704 176.117 -0.169 0.000 0.999 707 I CA -0.749 60.460 61.300 -0.152 0.000 1.310 707 I CB 0.914 38.827 38.000 -0.145 0.000 1.404 707 I HN 0.794 nan 8.210 nan 0.000 0.496 708 I N 1.918 122.342 120.570 -0.243 0.000 4.082 708 I HA 0.470 4.637 4.170 -0.004 0.000 0.337 708 I C -0.158 175.837 176.117 -0.203 0.000 1.352 708 I CA -0.169 61.015 61.300 -0.192 0.000 1.097 708 I CB 0.025 37.881 38.000 -0.240 0.000 1.048 708 I HN 0.577 nan 8.210 nan 0.000 0.393 709 N N 0.945 119.305 118.700 -0.566 0.000 2.961 709 N HA 0.407 5.144 4.740 -0.004 0.000 0.245 709 N C -2.956 171.996 175.510 -0.931 0.000 1.404 709 N CA -0.791 51.824 53.050 -0.725 0.000 0.880 709 N CB 2.236 40.475 38.487 -0.414 0.000 1.461 709 N HN -0.213 nan 8.380 nan 0.000 0.510 710 P HA 0.075 nan 4.420 nan 0.000 0.272 710 P C -0.029 177.098 177.300 -0.289 0.000 1.223 710 P CA -0.165 62.663 63.100 -0.453 0.000 0.784 710 P CB 0.377 31.949 31.700 -0.212 0.000 0.923 711 S N 0.933 116.508 115.700 -0.209 0.000 2.550 711 S HA -0.088 4.379 4.470 -0.004 0.000 0.285 711 S C 1.303 175.835 174.600 -0.115 0.000 1.326 711 S CA 0.039 58.152 58.200 -0.145 0.000 1.037 711 S CB 0.020 63.157 63.200 -0.105 0.000 0.838 711 S HN 0.505 nan 8.310 nan 0.000 0.519 712 E N 1.892 122.034 120.200 -0.096 0.000 2.108 712 E HA -0.279 4.068 4.350 -0.004 0.000 0.203 712 E C 1.416 177.982 176.600 -0.057 0.000 1.022 712 E CA 1.891 58.247 56.400 -0.073 0.000 0.823 712 E CB -0.369 29.295 29.700 -0.060 0.000 0.744 712 E HN 0.819 nan 8.360 nan 0.000 0.456 713 N N -0.839 117.828 118.700 -0.054 0.000 2.626 713 N HA -0.049 4.688 4.740 -0.004 0.000 0.193 713 N C 0.482 175.970 175.510 -0.038 0.000 1.213 713 N CA 0.886 53.911 53.050 -0.040 0.000 0.914 713 N CB 0.189 38.654 38.487 -0.037 0.000 0.994 713 N HN 0.319 nan 8.380 nan 0.000 0.447 714 G N 0.489 109.259 108.800 -0.051 0.000 2.160 714 G HA2 -0.287 3.670 3.960 -0.004 0.000 0.251 714 G HA3 -0.287 3.670 3.960 -0.004 0.000 0.251 714 G C -0.413 174.467 174.900 -0.033 0.000 1.008 714 G CA 0.252 45.328 45.100 -0.041 0.000 0.724 714 G HN 0.519 nan 8.290 nan 0.000 0.514 715 D N 0.346 120.717 120.400 -0.048 0.000 2.280 715 D HA 0.516 5.153 4.640 -0.004 0.000 0.243 715 D C 1.544 177.826 176.300 -0.030 0.000 1.129 715 D CA 0.329 54.310 54.000 -0.032 0.000 0.848 715 D CB 0.881 41.658 40.800 -0.039 0.000 1.107 715 D HN 0.279 nan 8.370 nan 0.000 0.471 716 T N 0.065 114.637 114.554 0.030 0.000 3.105 716 T HA 0.174 4.522 4.350 -0.004 0.000 0.253 716 T C 0.929 175.721 174.700 0.154 0.000 1.047 716 T CA -0.090 62.096 62.100 0.143 0.000 0.944 716 T CB -0.344 68.653 68.868 0.215 0.000 1.016 716 T HN 0.287 nan 8.240 nan 0.000 0.544 717 S N 1.532 117.264 115.700 0.055 0.000 2.652 717 S HA 0.293 4.760 4.470 -0.004 0.000 0.267 717 S C 1.376 175.991 174.600 0.025 0.000 1.201 717 S CA 0.155 58.371 58.200 0.028 0.000 0.996 717 S CB 0.657 63.853 63.200 -0.008 0.000 1.054 717 S HN 0.429 nan 8.310 nan 0.000 0.561 718 T N -1.933 112.615 114.554 -0.009 0.000 3.144 718 T HA 0.163 4.510 4.350 -0.004 0.000 0.249 718 T C 0.575 175.238 174.700 -0.062 0.000 1.089 718 T CA -0.452 61.631 62.100 -0.029 0.000 0.989 718 T CB -0.914 67.922 68.868 -0.054 0.000 0.992 718 T HN 0.596 nan 8.240 nan 0.000 0.540 719 N N 1.439 120.105 118.700 -0.055 0.000 2.411 719 N HA 0.171 4.908 4.740 -0.004 0.000 0.261 719 N C 1.417 176.887 175.510 -0.068 0.000 1.248 719 N CA 1.634 54.645 53.050 -0.065 0.000 0.885 719 N CB 0.188 38.644 38.487 -0.052 0.000 1.062 719 N HN 0.625 nan 8.380 nan 0.000 0.471 720 G N 3.425 112.179 108.800 -0.077 0.000 2.225 720 G HA2 -0.260 3.698 3.960 -0.004 0.000 0.254 720 G HA3 -0.260 3.698 3.960 -0.004 0.000 0.254 720 G C 0.436 175.290 174.900 -0.076 0.000 0.988 720 G CA -0.017 45.039 45.100 -0.072 0.000 0.625 720 G HN 0.636 nan 8.290 nan 0.000 0.527 721 I N 1.608 122.128 120.570 -0.083 0.000 2.668 721 I HA 0.096 4.263 4.170 -0.004 0.000 0.285 721 I C 0.996 177.064 176.117 -0.082 0.000 1.168 721 I CA 0.046 61.299 61.300 -0.078 0.000 1.424 721 I CB 0.637 38.593 38.000 -0.072 0.000 1.377 721 I HN -0.053 nan 8.210 nan 0.000 0.560 722 K N 7.982 128.344 120.400 -0.063 0.000 2.382 722 K HA 0.094 4.411 4.320 -0.004 0.000 0.286 722 K C -0.314 176.260 176.600 -0.043 0.000 1.062 722 K CA 0.156 56.414 56.287 -0.048 0.000 1.000 722 K CB 0.370 32.850 32.500 -0.033 0.000 0.954 722 K HN 0.617 nan 8.250 nan 0.000 0.470 723 K N 2.648 123.025 120.400 -0.039 0.000 2.444 723 K HA 0.593 4.911 4.320 -0.004 0.000 0.252 723 K C -0.490 176.166 176.600 0.093 0.000 0.993 723 K CA -0.934 55.353 56.287 -0.000 0.000 0.847 723 K CB 1.362 33.822 32.500 -0.066 0.000 1.340 723 K HN 0.208 nan 8.250 nan 0.000 0.446 724 I N 1.892 122.547 120.570 0.142 0.000 2.447 724 I HA 0.179 4.347 4.170 -0.004 0.000 0.287 724 I C -0.955 175.227 176.117 0.109 0.000 1.023 724 I CA -1.297 60.065 61.300 0.103 0.000 1.083 724 I CB 1.806 39.806 38.000 -0.001 0.000 1.245 724 I HN 0.490 nan 8.210 nan 0.000 0.434 725 L N 8.023 129.281 121.223 0.058 0.000 2.477 725 L HA 0.153 4.490 4.340 -0.004 0.000 0.272 725 L C 0.440 177.214 176.870 -0.160 0.000 1.157 725 L CA 0.680 55.394 54.840 -0.210 0.000 0.889 725 L CB 0.428 42.377 42.059 -0.184 0.000 1.158 725 L HN 0.669 nan 8.230 nan 0.000 0.473 726 I N 2.582 123.049 120.570 -0.171 0.000 4.240 726 I HA 0.501 4.669 4.170 -0.004 0.000 0.331 726 I C -0.310 175.866 176.117 0.097 0.000 1.381 726 I CA -0.171 61.084 61.300 -0.076 0.000 1.136 726 I CB 0.082 37.911 38.000 -0.286 0.000 1.137 726 I HN 0.377 nan 8.210 nan 0.000 0.411 727 F N 0.434 120.301 119.950 -0.139 0.000 2.654 727 F HA 0.694 5.218 4.527 -0.005 0.000 0.314 727 F C -1.308 174.414 175.800 -0.129 0.000 1.116 727 F CA -0.520 57.431 58.000 -0.081 0.000 1.017 727 F CB 1.581 40.570 39.000 -0.017 0.000 1.285 727 F HN -0.195 nan 8.300 nan 0.000 0.448 728 S N 6.125 121.390 115.700 -0.724 0.000 2.680 728 S HA 0.578 5.045 4.470 -0.004 0.000 0.262 728 S C -1.751 172.472 174.600 -0.627 0.000 1.138 728 S CA -0.666 57.230 58.200 -0.507 0.000 1.072 728 S CB 0.463 63.496 63.200 -0.279 0.000 1.097 728 S HN 0.579 nan 8.310 nan 0.000 0.468 729 K N 2.709 122.781 120.400 -0.547 0.000 2.443 729 K HA 0.502 4.819 4.320 -0.004 0.000 0.251 729 K C -0.742 175.736 176.600 -0.202 0.000 0.972 729 K CA -0.996 55.068 56.287 -0.373 0.000 0.833 729 K CB 1.715 33.993 32.500 -0.371 0.000 1.317 729 K HN 0.480 nan 8.250 nan 0.000 0.441 730 K N 0.180 120.404 120.400 -0.293 0.000 2.154 730 K HA 0.166 4.483 4.320 -0.004 0.000 0.264 730 K C 1.454 177.866 176.600 -0.315 0.000 1.008 730 K CA -0.053 56.025 56.287 -0.348 0.000 0.937 730 K CB 0.748 32.835 32.500 -0.687 0.000 1.002 730 K HN 0.829 nan 8.250 nan 0.000 0.469 731 G N 1.714 110.410 108.800 -0.172 0.000 2.574 731 G HA2 -0.329 3.628 3.960 -0.004 0.000 0.220 731 G HA3 -0.329 3.628 3.960 -0.004 0.000 0.220 731 G C 1.344 176.208 174.900 -0.060 0.000 1.173 731 G CA 1.598 46.656 45.100 -0.070 0.000 0.772 731 G HN 0.822 nan 8.290 nan 0.000 0.585 732 Y N 0.211 120.518 120.300 0.012 0.000 2.509 732 Y HA 0.281 4.827 4.550 -0.005 0.000 0.293 732 Y C 2.173 178.086 175.900 0.022 0.000 1.133 732 Y CA 0.966 59.072 58.100 0.010 0.000 1.283 732 Y CB -0.361 38.097 38.460 -0.003 0.000 1.001 732 Y HN 0.356 nan 8.280 nan 0.000 0.555 733 E N 0.526 120.565 120.200 -0.268 0.000 2.435 733 E HA 0.058 4.405 4.350 -0.004 0.000 0.195 733 E C 1.665 178.269 176.600 0.007 0.000 1.029 733 E CA 0.722 57.065 56.400 -0.094 0.000 0.865 733 E CB 0.035 29.600 29.700 -0.224 0.000 0.833 733 E HN 0.610 nan 8.360 nan 0.000 0.510 734 I N -0.057 120.530 120.570 0.027 0.000 2.556 734 I HA 0.138 4.305 4.170 -0.004 0.000 0.251 734 I C 1.250 177.420 176.117 0.088 0.000 1.105 734 I CA 0.528 61.889 61.300 0.102 0.000 1.436 734 I CB -0.010 38.077 38.000 0.145 0.000 1.139 734 I HN 0.096 nan 8.210 nan 0.000 0.438 735 G N 0.000 108.848 108.800 0.081 0.000 5.446 735 G HA2 0.000 3.957 3.960 -0.004 0.000 0.244 735 G HA3 0.000 3.957 3.960 -0.004 0.000 0.244 735 G CA 0.000 45.146 45.100 0.077 0.000 0.502 735 G HN 0.000 nan 8.290 nan 0.000 0.925