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 2wkj_1_D DATA FIRST_RESID -1 DATA SEQUENCE HHHATNLRGV MAALLTPFDQ QQALDKASLR RLVQFNIQQG IDGLYVGGST DATA SEQUENCE GEAFVQSLSE REQVLEIVAE EAKGKIKLIA HVGCVSTAES QQLAASAKRY DATA SEQUENCE GFDAVSAVTP FYYPFSFEEH CDHYRAIIDS ADGLPMVVYN IPALSGVKLT DATA SEQUENCE LDQINTLVTL PGVGALXQTS GDLYQMEQIR REHPDLVLYN GYDNIFASGL DATA SEQUENCE LAGADGGIGS TYNIMGWRYQ GIVKALKEGD IQTAQKLQTE CNKVIDLLIK DATA SEQUENCE TGVFRGLKTV LHYMDVVSVP LCRKPFGPVD EKYLPELKAL AQQLMQER 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 -1 H HA 0.000 nan 4.556 nan 0.000 0.296 -1 H C 0.000 175.331 175.328 0.006 0.000 0.993 -1 H CA 0.000 56.050 56.048 0.003 0.000 1.023 -1 H CB 0.000 29.764 29.762 0.004 0.000 1.292 0 H N 0.119 119.269 119.070 0.133 0.000 2.352 0 H HA -0.140 4.414 4.556 -0.004 0.000 0.299 0 H C 1.873 177.235 175.328 0.057 0.000 1.097 0 H CA 2.435 58.528 56.048 0.076 0.000 1.311 0 H CB -1.631 28.161 29.762 0.050 0.000 1.377 0 H HN 0.748 nan 8.280 nan 0.000 0.504 1 H N -0.763 118.340 119.070 0.054 0.000 2.563 1 H HA 0.635 5.188 4.556 -0.004 0.000 0.272 1 H C 2.227 177.585 175.328 0.051 0.000 1.005 1 H CA 1.027 57.101 56.048 0.044 0.000 1.171 1 H CB -0.421 29.363 29.762 0.036 0.000 1.351 1 H HN 1.042 nan 8.280 nan 0.000 0.602 2 A N 0.194 123.050 122.820 0.061 0.000 2.508 2 A HA 0.167 4.485 4.320 -0.004 0.000 0.257 2 A C 2.414 180.025 177.584 0.045 0.000 1.226 2 A CA 0.892 52.965 52.037 0.060 0.000 0.947 2 A CB -0.816 18.229 19.000 0.074 0.000 1.079 2 A HN 0.646 nan 8.150 nan 0.000 0.531 3 T N 0.376 114.952 114.554 0.035 0.000 2.822 3 T HA -0.250 4.098 4.350 -0.004 0.000 0.270 3 T C 1.425 176.143 174.700 0.029 0.000 1.064 3 T CA 1.780 63.892 62.100 0.020 0.000 1.131 3 T CB -0.857 68.024 68.868 0.021 0.000 0.858 3 T HN 0.588 nan 8.240 nan 0.000 0.483 4 N N 1.484 120.210 118.700 0.042 0.000 2.635 4 N HA -0.005 4.733 4.740 -0.004 0.000 0.191 4 N C 1.338 176.893 175.510 0.075 0.000 1.155 4 N CA 0.524 53.605 53.050 0.052 0.000 0.927 4 N CB -0.877 37.639 38.487 0.048 0.000 0.976 4 N HN 0.510 nan 8.380 nan 0.000 0.448 5 L N -1.082 120.192 121.223 0.084 0.000 2.607 5 L HA 0.197 4.535 4.340 -0.004 0.000 0.228 5 L C 1.162 178.127 176.870 0.158 0.000 1.123 5 L CA -0.376 54.552 54.840 0.148 0.000 0.890 5 L CB -0.048 42.115 42.059 0.173 0.000 1.103 5 L HN 0.116 nan 8.230 nan 0.000 0.468 6 R N 0.882 121.419 120.500 0.061 0.000 2.537 6 R HA 0.409 4.747 4.340 -0.004 0.000 0.280 6 R C 0.185 176.559 176.300 0.123 0.000 1.058 6 R CA 0.959 57.074 56.100 0.025 0.000 1.057 6 R CB 0.510 30.805 30.300 -0.009 0.000 0.973 6 R HN 0.184 nan 8.270 nan 0.000 0.438 7 G N 1.218 110.125 108.800 0.178 0.000 2.320 7 G HA2 -0.002 3.956 3.960 -0.004 0.000 0.274 7 G HA3 -0.002 3.956 3.960 -0.004 0.000 0.274 7 G C -1.753 173.323 174.900 0.295 0.000 1.324 7 G CA -0.611 44.611 45.100 0.204 0.000 0.957 7 G HN 0.501 nan 8.290 nan 0.000 0.481 8 V N 1.776 121.818 119.914 0.215 0.000 2.334 8 V HA 0.665 4.782 4.120 -0.004 0.000 0.281 8 V C 0.212 176.420 176.094 0.190 0.000 1.016 8 V CA -0.159 62.255 62.300 0.190 0.000 0.832 8 V CB 0.969 32.794 31.823 0.005 0.000 0.999 8 V HN 0.612 nan 8.190 nan 0.000 0.439 9 M N 4.188 123.944 119.600 0.260 0.000 2.259 9 M HA 0.646 5.124 4.480 -0.004 0.000 0.304 9 M C -0.062 176.313 176.300 0.125 0.000 1.019 9 M CA -0.529 54.860 55.300 0.147 0.000 0.922 9 M CB 2.143 34.753 32.600 0.017 0.000 1.600 9 M HN 0.566 nan 8.290 nan 0.000 0.433 10 A N 2.537 125.436 122.820 0.131 0.000 2.450 10 A HA 0.631 4.949 4.320 -0.004 0.000 0.255 10 A C 0.487 178.020 177.584 -0.085 0.000 1.096 10 A CA -0.422 51.622 52.037 0.012 0.000 0.778 10 A CB 0.195 19.250 19.000 0.090 0.000 1.031 10 A HN 0.939 nan 8.150 nan 0.000 0.494 11 A N 3.096 125.778 122.820 -0.230 0.000 2.457 11 A HA 0.448 4.766 4.320 -0.004 0.000 0.298 11 A C 0.114 177.628 177.584 -0.116 0.000 1.288 11 A CA -0.285 51.664 52.037 -0.147 0.000 0.956 11 A CB -0.608 18.233 19.000 -0.264 0.000 1.135 11 A HN 1.089 nan 8.150 nan 0.000 0.535 12 L N 3.494 124.678 121.223 -0.064 0.000 2.453 12 L HA 0.297 4.635 4.340 -0.004 0.000 0.272 12 L C 0.072 176.851 176.870 -0.152 0.000 1.182 12 L CA 0.321 55.115 54.840 -0.078 0.000 0.858 12 L CB 0.280 42.311 42.059 -0.046 0.000 1.120 12 L HN 0.620 nan 8.230 nan 0.000 0.474 13 L N 3.786 124.910 121.223 -0.165 0.000 2.453 13 L HA 0.324 4.662 4.340 -0.004 0.000 0.261 13 L C 0.399 177.117 176.870 -0.253 0.000 1.179 13 L CA -0.137 54.561 54.840 -0.237 0.000 0.813 13 L CB 0.527 42.467 42.059 -0.198 0.000 1.110 13 L HN 0.584 nan 8.230 nan 0.000 0.466 14 T N 2.111 116.453 114.554 -0.353 0.000 2.821 14 T HA 0.351 4.699 4.350 -0.004 0.000 0.307 14 T C -2.471 171.767 174.700 -0.770 0.000 1.034 14 T CA -1.230 60.579 62.100 -0.484 0.000 0.953 14 T CB 1.235 69.810 68.868 -0.489 0.000 0.968 14 T HN 0.244 nan 8.240 nan 0.000 0.462 15 P HA 0.402 nan 4.420 nan 0.000 0.276 15 P C -0.891 176.056 177.300 -0.588 0.000 1.230 15 P CA -0.372 62.450 63.100 -0.463 0.000 0.776 15 P CB 0.387 31.949 31.700 -0.229 0.000 0.888 16 F N 1.036 120.966 119.950 -0.032 0.000 2.538 16 F HA 0.360 4.884 4.527 -0.004 0.000 0.325 16 F C 0.938 176.725 175.800 -0.022 0.000 1.066 16 F CA -0.673 57.314 58.000 -0.021 0.000 0.946 16 F CB 0.805 39.799 39.000 -0.010 0.000 1.199 16 F HN 0.273 nan 8.300 nan 0.000 0.473 17 D N -0.189 120.327 120.400 0.193 0.000 2.478 17 D HA 0.105 4.743 4.640 -0.004 0.000 0.274 17 D C 0.791 177.138 176.300 0.078 0.000 1.234 17 D CA -0.310 53.746 54.000 0.094 0.000 1.069 17 D CB 0.393 41.231 40.800 0.064 0.000 1.113 17 D HN 0.317 nan 8.370 nan 0.000 0.571 18 Q N -1.278 118.546 119.800 0.040 0.000 2.226 18 Q HA -0.113 4.225 4.340 -0.004 0.000 0.204 18 Q C 1.269 177.280 176.000 0.019 0.000 0.975 18 Q CA 1.307 57.124 55.803 0.024 0.000 0.866 18 Q CB -0.074 28.671 28.738 0.012 0.000 0.915 18 Q HN 0.489 nan 8.270 nan 0.000 0.440 19 Q N -0.232 119.581 119.800 0.021 0.000 2.320 19 Q HA 0.078 4.416 4.340 -0.004 0.000 0.201 19 Q C -0.129 175.865 176.000 -0.010 0.000 0.910 19 Q CA 0.025 55.832 55.803 0.006 0.000 0.946 19 Q CB 0.492 29.236 28.738 0.009 0.000 1.062 19 Q HN 0.207 nan 8.270 nan 0.000 0.503 20 Q N -2.479 117.320 119.800 -0.003 0.000 2.465 20 Q HA -0.229 4.108 4.340 -0.004 0.000 0.248 20 Q C -0.257 175.698 176.000 -0.075 0.000 0.819 20 Q CA 0.744 56.494 55.803 -0.088 0.000 1.219 20 Q CB -2.205 26.424 28.738 -0.183 0.000 1.472 20 Q HN 0.431 nan 8.270 nan 0.000 0.630 21 A N 0.692 123.547 122.820 0.058 0.000 2.287 21 A HA 0.550 4.868 4.320 -0.004 0.000 0.273 21 A C 0.268 178.019 177.584 0.278 0.000 1.091 21 A CA -0.412 51.695 52.037 0.116 0.000 0.817 21 A CB 0.414 19.456 19.000 0.069 0.000 1.069 21 A HN 0.277 nan 8.150 nan 0.000 0.492 22 L N 0.702 122.078 121.223 0.255 0.000 2.540 22 L HA 0.114 4.452 4.340 -0.004 0.000 0.276 22 L C -0.093 176.825 176.870 0.081 0.000 1.212 22 L CA 0.451 55.398 54.840 0.179 0.000 0.893 22 L CB 0.118 42.228 42.059 0.085 0.000 1.138 22 L HN 0.640 nan 8.230 nan 0.000 0.491 23 D N 4.168 124.578 120.400 0.016 0.000 2.456 23 D HA 0.137 4.775 4.640 -0.004 0.000 0.219 23 D C 0.696 176.973 176.300 -0.039 0.000 1.126 23 D CA -0.131 53.865 54.000 -0.007 0.000 0.890 23 D CB 0.693 41.483 40.800 -0.015 0.000 1.025 23 D HN 0.625 nan 8.370 nan 0.000 0.511 24 K N 1.955 122.341 120.400 -0.023 0.000 2.097 24 K HA -0.062 4.256 4.320 -0.004 0.000 0.205 24 K C 1.869 178.448 176.600 -0.035 0.000 1.050 24 K CA 1.085 57.352 56.287 -0.033 0.000 0.938 24 K CB 0.131 32.617 32.500 -0.023 0.000 0.718 24 K HN 0.389 nan 8.250 nan 0.000 0.442 25 A N 1.130 123.934 122.820 -0.026 0.000 1.902 25 A HA -0.153 4.165 4.320 -0.004 0.000 0.217 25 A C 2.177 179.742 177.584 -0.032 0.000 1.181 25 A CA 1.840 53.862 52.037 -0.024 0.000 0.623 25 A CB -0.473 18.517 19.000 -0.016 0.000 0.818 25 A HN 0.165 nan 8.150 nan 0.000 0.443 26 S N -0.671 115.004 115.700 -0.042 0.000 2.406 26 S HA -0.073 4.395 4.470 -0.004 0.000 0.228 26 S C 1.807 176.366 174.600 -0.069 0.000 1.020 26 S CA 1.132 59.297 58.200 -0.058 0.000 0.965 26 S CB -0.337 62.823 63.200 -0.066 0.000 0.798 26 S HN 0.489 nan 8.310 nan 0.000 0.488 27 L N 2.340 123.517 121.223 -0.077 0.000 2.017 27 L HA -0.049 4.289 4.340 -0.004 0.000 0.208 27 L C 2.169 179.012 176.870 -0.046 0.000 1.073 27 L CA 1.754 56.546 54.840 -0.079 0.000 0.745 27 L CB -0.445 41.561 42.059 -0.088 0.000 0.894 27 L HN 0.116 nan 8.230 nan 0.000 0.432 28 R N -0.964 119.515 120.500 -0.036 0.000 2.075 28 R HA -0.096 4.242 4.340 -0.004 0.000 0.232 28 R C 2.395 178.694 176.300 -0.001 0.000 1.126 28 R CA 1.431 57.519 56.100 -0.020 0.000 0.963 28 R CB -0.395 29.892 30.300 -0.021 0.000 0.858 28 R HN 0.362 nan 8.270 nan 0.000 0.435 29 R N 0.462 120.960 120.500 -0.004 0.000 2.091 29 R HA -0.148 4.190 4.340 -0.004 0.000 0.238 29 R C 2.291 178.622 176.300 0.052 0.000 1.136 29 R CA 1.275 57.385 56.100 0.016 0.000 0.959 29 R CB -0.444 29.848 30.300 -0.015 0.000 0.856 29 R HN 0.119 nan 8.270 nan 0.000 0.437 30 L N 0.650 121.882 121.223 0.015 0.000 2.093 30 L HA -0.121 4.217 4.340 -0.004 0.000 0.208 30 L C 2.040 178.974 176.870 0.106 0.000 1.085 30 L CA 1.453 56.322 54.840 0.049 0.000 0.755 30 L CB -0.263 41.783 42.059 -0.020 0.000 0.904 30 L HN -0.098 nan 8.230 nan 0.000 0.435 31 V N -0.344 119.601 119.914 0.052 0.000 2.255 31 V HA -0.311 3.807 4.120 -0.004 0.000 0.247 31 V C 2.697 178.831 176.094 0.067 0.000 1.051 31 V CA 1.862 64.189 62.300 0.045 0.000 1.018 31 V CB -0.756 31.071 31.823 0.007 0.000 0.641 31 V HN 0.511 nan 8.190 nan 0.000 0.445 32 Q N -1.043 118.799 119.800 0.070 0.000 2.084 32 Q HA -0.193 4.145 4.340 -0.004 0.000 0.202 32 Q C 2.083 178.148 176.000 0.109 0.000 0.978 32 Q CA 1.803 57.647 55.803 0.069 0.000 0.844 32 Q CB -0.661 28.111 28.738 0.057 0.000 0.898 32 Q HN 0.669 nan 8.270 nan 0.000 0.426 33 F N 2.244 122.200 119.950 0.010 0.000 2.126 33 F HA -0.203 4.322 4.527 -0.004 0.000 0.299 33 F C 1.884 177.714 175.800 0.050 0.000 1.096 33 F CA 1.288 59.305 58.000 0.028 0.000 1.255 33 F CB -0.172 38.847 39.000 0.033 0.000 0.997 33 F HN 0.113 nan 8.300 nan 0.000 0.479 34 N N 0.717 119.502 118.700 0.142 0.000 2.142 34 N HA -0.169 4.569 4.740 -0.004 0.000 0.186 34 N C 2.087 177.594 175.510 -0.004 0.000 1.023 34 N CA 1.849 54.937 53.050 0.064 0.000 0.852 34 N CB -0.331 38.223 38.487 0.111 0.000 0.998 34 N HN 0.354 nan 8.380 nan 0.000 0.424 35 I N 1.754 122.325 120.570 0.003 0.000 2.163 35 I HA -0.292 3.876 4.170 -0.004 0.000 0.243 35 I C 2.240 178.327 176.117 -0.049 0.000 1.085 35 I CA 1.275 62.567 61.300 -0.014 0.000 1.347 35 I CB -0.261 37.734 38.000 -0.009 0.000 1.044 35 I HN 0.131 nan 8.210 nan 0.000 0.408 36 Q N 0.081 119.830 119.800 -0.085 0.000 2.226 36 Q HA -0.239 4.099 4.340 -0.004 0.000 0.204 36 Q C 2.118 178.017 176.000 -0.169 0.000 0.975 36 Q CA 1.087 56.817 55.803 -0.122 0.000 0.866 36 Q CB -0.136 28.519 28.738 -0.138 0.000 0.915 36 Q HN 0.564 nan 8.270 nan 0.000 0.440 37 Q N -0.724 118.954 119.800 -0.203 0.000 2.369 37 Q HA -0.047 4.291 4.340 -0.004 0.000 0.206 37 Q C 0.780 176.768 176.000 -0.021 0.000 0.963 37 Q CA 0.676 56.398 55.803 -0.135 0.000 0.894 37 Q CB 0.255 28.959 28.738 -0.056 0.000 0.965 37 Q HN 0.586 nan 8.270 nan 0.000 0.475 38 G N 1.219 110.005 108.800 -0.024 0.000 2.132 38 G HA2 -0.268 3.690 3.960 -0.004 0.000 0.228 38 G HA3 -0.268 3.690 3.960 -0.004 0.000 0.228 38 G C 0.008 174.928 174.900 0.034 0.000 1.000 38 G CA -0.031 45.072 45.100 0.005 0.000 0.693 38 G HN 0.301 nan 8.290 nan 0.000 0.515 39 I N 0.883 121.478 120.570 0.042 0.000 2.872 39 I HA 0.190 4.358 4.170 -0.004 0.000 0.291 39 I C 1.331 177.480 176.117 0.053 0.000 1.216 39 I CA 0.241 61.575 61.300 0.057 0.000 1.424 39 I CB 0.602 38.647 38.000 0.075 0.000 1.351 39 I HN 0.157 nan 8.210 nan 0.000 0.592 40 D N 4.504 124.945 120.400 0.067 0.000 2.234 40 D HA 0.148 4.786 4.640 -0.004 0.000 0.205 40 D C 0.569 176.911 176.300 0.070 0.000 0.962 40 D CA 1.133 55.176 54.000 0.071 0.000 0.855 40 D CB 0.180 41.037 40.800 0.096 0.000 0.951 40 D HN 0.678 nan 8.370 nan 0.000 0.500 41 G N -0.828 108.017 108.800 0.075 0.000 2.441 41 G HA2 0.499 4.457 3.960 -0.004 0.000 0.294 41 G HA3 0.499 4.457 3.960 -0.004 0.000 0.294 41 G C -1.966 172.975 174.900 0.068 0.000 1.393 41 G CA -0.816 44.323 45.100 0.065 0.000 0.796 41 G HN 0.026 nan 8.290 nan 0.000 0.494 42 L N 0.021 121.282 121.223 0.065 0.000 2.386 42 L HA 0.524 4.862 4.340 -0.004 0.000 0.271 42 L C -1.411 175.532 176.870 0.121 0.000 0.993 42 L CA -0.975 53.909 54.840 0.074 0.000 0.819 42 L CB 2.598 44.688 42.059 0.052 0.000 1.294 42 L HN 0.635 nan 8.230 nan 0.000 0.414 43 Y N 3.138 123.402 120.300 -0.060 0.000 2.369 43 Y HA 0.576 5.124 4.550 -0.003 0.000 0.337 43 Y C -0.743 175.119 175.900 -0.063 0.000 0.961 43 Y CA -0.615 57.433 58.100 -0.085 0.000 1.186 43 Y CB 1.249 39.577 38.460 -0.220 0.000 1.139 43 Y HN 0.218 nan 8.280 nan 0.000 0.494 44 V N 5.417 125.219 119.914 -0.186 0.000 2.435 44 V HA 0.549 4.667 4.120 -0.004 0.000 0.290 44 V C 0.672 176.638 176.094 -0.213 0.000 1.030 44 V CA -0.225 62.008 62.300 -0.112 0.000 0.881 44 V CB 1.153 33.019 31.823 0.071 0.000 0.983 44 V HN 1.029 nan 8.190 nan 0.000 0.445 45 G N 3.376 112.084 108.800 -0.154 0.000 2.176 45 G HA2 -0.141 3.817 3.960 -0.004 0.000 0.252 45 G HA3 -0.141 3.817 3.960 -0.004 0.000 0.252 45 G C 0.502 175.343 174.900 -0.098 0.000 1.024 45 G CA 0.187 45.207 45.100 -0.133 0.000 0.755 45 G HN 1.320 nan 8.290 nan 0.000 0.507 46 G N -0.659 108.037 108.800 -0.172 0.000 2.508 46 G HA2 0.538 4.496 3.960 -0.004 0.000 0.278 46 G HA3 0.538 4.496 3.960 -0.004 0.000 0.278 46 G C 1.339 176.095 174.900 -0.239 0.000 1.389 46 G CA 0.875 45.839 45.100 -0.227 0.000 1.050 46 G HN 0.631 nan 8.290 nan 0.000 0.522 47 S N -0.768 114.901 115.700 -0.051 0.000 2.365 47 S HA -0.174 4.294 4.470 -0.004 0.000 0.225 47 S C 2.530 177.030 174.600 -0.167 0.000 1.039 47 S CA 2.063 60.325 58.200 0.103 0.000 1.033 47 S CB -0.540 62.874 63.200 0.356 0.000 0.887 47 S HN 0.617 nan 8.310 nan 0.000 0.447 48 T N 1.197 115.558 114.554 -0.321 0.000 2.881 48 T HA -0.026 4.322 4.350 -0.004 0.000 0.270 48 T C 1.792 176.032 174.700 -0.766 0.000 1.068 48 T CA 1.208 62.802 62.100 -0.844 0.000 1.131 48 T CB -0.499 68.118 68.868 -0.419 0.000 0.871 48 T HN 0.553 nan 8.240 nan 0.000 0.479 49 G N 0.367 108.920 108.800 -0.413 0.000 2.920 49 G HA2 0.093 4.051 3.960 -0.004 0.000 0.208 49 G HA3 0.093 4.051 3.960 -0.004 0.000 0.208 49 G C 0.232 174.992 174.900 -0.233 0.000 1.159 49 G CA -0.071 44.845 45.100 -0.307 0.000 0.784 49 G HN 0.584 nan 8.290 nan 0.000 0.535 50 E N -1.688 118.371 120.200 -0.235 0.000 2.637 50 E HA -0.289 4.059 4.350 -0.004 0.000 0.265 50 E C 1.729 178.313 176.600 -0.027 0.000 1.073 50 E CA 0.072 56.473 56.400 0.001 0.000 0.778 50 E CB -1.448 28.367 29.700 0.192 0.000 1.362 50 E HN 0.507 nan 8.360 nan 0.000 0.413 51 A N -0.083 122.573 122.820 -0.274 0.000 1.917 51 A HA -0.171 4.147 4.320 -0.004 0.000 0.219 51 A C 1.443 178.870 177.584 -0.262 0.000 1.182 51 A CA 1.737 53.550 52.037 -0.372 0.000 0.633 51 A CB -0.436 18.158 19.000 -0.677 0.000 0.819 51 A HN 0.311 nan 8.150 nan 0.000 0.448 52 F N -0.624 119.446 119.950 0.201 0.000 2.804 52 F HA 0.159 4.685 4.527 -0.001 0.000 0.303 52 F C 1.459 177.352 175.800 0.156 0.000 1.154 52 F CA 0.489 58.613 58.000 0.207 0.000 1.401 52 F CB -0.107 39.037 39.000 0.240 0.000 1.106 52 F HN 0.139 nan 8.300 nan 0.000 0.568 53 V N -2.930 117.117 119.914 0.223 0.000 3.085 53 V HA 0.364 4.482 4.120 -0.004 0.000 0.345 53 V C -0.017 176.135 176.094 0.096 0.000 1.397 53 V CA -0.284 62.106 62.300 0.150 0.000 1.165 53 V CB -0.703 31.207 31.823 0.144 0.000 1.153 53 V HN 0.145 nan 8.190 nan 0.000 0.495 54 Q N 1.288 121.150 119.800 0.103 0.000 2.348 54 Q HA 0.650 4.988 4.340 -0.004 0.000 0.271 54 Q C 0.101 176.144 176.000 0.072 0.000 1.067 54 Q CA -0.307 55.546 55.803 0.083 0.000 0.839 54 Q CB 2.452 31.244 28.738 0.090 0.000 1.354 54 Q HN 0.644 nan 8.270 nan 0.000 0.447 55 S N 0.581 116.314 115.700 0.056 0.000 2.614 55 S HA 0.234 4.702 4.470 -0.004 0.000 0.265 55 S C 1.176 175.800 174.600 0.040 0.000 1.303 55 S CA -0.586 57.642 58.200 0.046 0.000 1.000 55 S CB 0.425 63.646 63.200 0.034 0.000 0.935 55 S HN 0.669 nan 8.310 nan 0.000 0.551 56 L N 1.114 122.356 121.223 0.032 0.000 2.042 56 L HA -0.112 4.226 4.340 -0.004 0.000 0.210 56 L C 3.092 179.975 176.870 0.022 0.000 1.076 56 L CA 1.717 56.569 54.840 0.019 0.000 0.749 56 L CB -1.034 41.030 42.059 0.008 0.000 0.893 56 L HN 0.923 nan 8.230 nan 0.000 0.432 57 S N -0.222 115.494 115.700 0.027 0.000 2.368 57 S HA -0.216 4.251 4.470 -0.004 0.000 0.225 57 S C 1.836 176.459 174.600 0.038 0.000 1.030 57 S CA 1.580 59.800 58.200 0.033 0.000 0.999 57 S CB -0.106 63.112 63.200 0.029 0.000 0.844 57 S HN 0.447 nan 8.310 nan 0.000 0.459 58 E N 0.267 120.491 120.200 0.039 0.000 2.072 58 E HA -0.098 4.250 4.350 -0.004 0.000 0.191 58 E C 2.517 179.139 176.600 0.036 0.000 0.985 58 E CA 0.973 57.402 56.400 0.047 0.000 0.801 58 E CB -0.093 29.648 29.700 0.069 0.000 0.750 58 E HN 0.477 nan 8.360 nan 0.000 0.452 59 R N 0.790 121.306 120.500 0.026 0.000 2.081 59 R HA -0.130 4.207 4.340 -0.004 0.000 0.235 59 R C 2.211 178.518 176.300 0.011 0.000 1.131 59 R CA 1.261 57.361 56.100 0.001 0.000 0.960 59 R CB -0.120 30.169 30.300 -0.018 0.000 0.856 59 R HN 0.210 nan 8.270 nan 0.000 0.436 60 E N 0.574 120.802 120.200 0.047 0.000 2.085 60 E HA -0.288 4.059 4.350 -0.004 0.000 0.194 60 E C 2.082 178.726 176.600 0.074 0.000 0.994 60 E CA 1.299 57.782 56.400 0.139 0.000 0.801 60 E CB -0.049 29.748 29.700 0.162 0.000 0.743 60 E HN 0.345 nan 8.360 nan 0.000 0.453 61 Q N 0.721 120.533 119.800 0.021 0.000 2.096 61 Q HA -0.178 4.160 4.340 -0.004 0.000 0.204 61 Q C 2.236 178.198 176.000 -0.064 0.000 0.982 61 Q CA 1.529 57.312 55.803 -0.033 0.000 0.850 61 Q CB 0.097 28.831 28.738 -0.006 0.000 0.901 61 Q HN 0.136 nan 8.270 nan 0.000 0.422 62 V N 1.059 120.953 119.914 -0.033 0.000 2.295 62 V HA -0.288 3.830 4.120 -0.004 0.000 0.246 62 V C 2.367 178.455 176.094 -0.010 0.000 1.049 62 V CA 1.654 63.932 62.300 -0.036 0.000 1.024 62 V CB -0.551 31.248 31.823 -0.040 0.000 0.648 62 V HN 0.407 nan 8.190 nan 0.000 0.447 63 L N -0.164 121.069 121.223 0.018 0.000 2.042 63 L HA -0.248 4.090 4.340 -0.004 0.000 0.210 63 L C 2.591 179.509 176.870 0.080 0.000 1.076 63 L CA 2.184 57.115 54.840 0.152 0.000 0.749 63 L CB -0.624 41.499 42.059 0.107 0.000 0.893 63 L HN 0.444 nan 8.230 nan 0.000 0.432 64 E N 0.784 120.739 120.200 -0.409 0.000 2.051 64 E HA -0.230 4.118 4.350 -0.004 0.000 0.192 64 E C 2.298 178.718 176.600 -0.300 0.000 0.991 64 E CA 1.303 57.234 56.400 -0.781 0.000 0.799 64 E CB -0.031 29.148 29.700 -0.868 0.000 0.748 64 E HN 0.451 nan 8.360 nan 0.000 0.449 65 I N 0.263 120.726 120.570 -0.177 0.000 2.252 65 I HA -0.226 3.942 4.170 -0.004 0.000 0.245 65 I C 2.312 178.384 176.117 -0.075 0.000 1.102 65 I CA 0.515 61.751 61.300 -0.107 0.000 1.385 65 I CB -0.031 37.922 38.000 -0.079 0.000 1.064 65 I HN 0.072 nan 8.210 nan 0.000 0.414 66 V N 1.032 120.924 119.914 -0.036 0.000 2.343 66 V HA -0.293 3.824 4.120 -0.004 0.000 0.247 66 V C 2.726 178.755 176.094 -0.108 0.000 1.051 66 V CA 1.987 64.268 62.300 -0.030 0.000 1.036 66 V CB -1.025 30.828 31.823 0.050 0.000 0.654 66 V HN 0.490 nan 8.190 nan 0.000 0.451 67 A N -0.521 122.213 122.820 -0.143 0.000 1.908 67 A HA -0.265 4.053 4.320 -0.004 0.000 0.218 67 A C 2.177 179.678 177.584 -0.137 0.000 1.181 67 A CA 1.952 53.846 52.037 -0.240 0.000 0.627 67 A CB -0.512 18.389 19.000 -0.165 0.000 0.818 67 A HN 0.619 nan 8.150 nan 0.000 0.445 68 E N -0.525 119.613 120.200 -0.104 0.000 2.070 68 E HA -0.210 4.138 4.350 -0.004 0.000 0.197 68 E C 1.984 178.544 176.600 -0.066 0.000 1.004 68 E CA 1.370 57.724 56.400 -0.076 0.000 0.805 68 E CB -0.118 29.538 29.700 -0.074 0.000 0.744 68 E HN 0.574 nan 8.360 nan 0.000 0.451 69 E N -0.625 119.535 120.200 -0.067 0.000 2.158 69 E HA -0.065 4.283 4.350 -0.004 0.000 0.191 69 E C 1.427 177.994 176.600 -0.055 0.000 0.982 69 E CA 0.959 57.329 56.400 -0.051 0.000 0.823 69 E CB 0.303 29.979 29.700 -0.040 0.000 0.766 69 E HN 0.218 nan 8.360 nan 0.000 0.468 70 A N 0.530 123.301 122.820 -0.082 0.000 2.312 70 A HA 0.087 4.404 4.320 -0.004 0.000 0.215 70 A C 1.027 178.547 177.584 -0.107 0.000 1.256 70 A CA -0.320 51.666 52.037 -0.084 0.000 0.966 70 A CB 0.237 19.186 19.000 -0.085 0.000 1.053 70 A HN -0.014 nan 8.150 nan 0.000 0.510 71 K N 0.500 120.818 120.400 -0.136 0.000 2.484 71 K HA 0.271 4.589 4.320 -0.004 0.000 0.280 71 K C 1.207 177.759 176.600 -0.079 0.000 1.013 71 K CA 1.133 57.337 56.287 -0.138 0.000 1.029 71 K CB -0.108 32.311 32.500 -0.135 0.000 0.902 71 K HN 0.896 nan 8.250 nan 0.000 0.481 72 G N 3.606 112.366 108.800 -0.067 0.000 2.234 72 G HA2 -0.325 3.633 3.960 -0.004 0.000 0.260 72 G HA3 -0.325 3.633 3.960 -0.004 0.000 0.260 72 G C 0.766 175.649 174.900 -0.029 0.000 0.987 72 G CA 0.742 45.819 45.100 -0.038 0.000 0.625 72 G HN 0.718 nan 8.290 nan 0.000 0.532 73 K N -0.247 120.131 120.400 -0.036 0.000 2.214 73 K HA 0.464 4.782 4.320 -0.004 0.000 0.201 73 K C 1.306 177.895 176.600 -0.017 0.000 1.049 73 K CA 1.246 57.518 56.287 -0.025 0.000 0.978 73 K CB 0.328 32.812 32.500 -0.028 0.000 0.842 73 K HN 0.743 nan 8.250 nan 0.000 0.474 74 I N -2.402 118.154 120.570 -0.023 0.000 3.191 74 I HA 0.413 4.581 4.170 -0.004 0.000 0.313 74 I C -1.162 174.947 176.117 -0.014 0.000 1.193 74 I CA -1.475 59.821 61.300 -0.007 0.000 0.968 74 I CB 1.615 39.616 38.000 0.002 0.000 1.262 74 I HN -0.346 nan 8.210 nan 0.000 0.456 75 K N 2.761 123.170 120.400 0.015 0.000 2.326 75 K HA 0.536 4.854 4.320 -0.004 0.000 0.275 75 K C -0.943 175.665 176.600 0.013 0.000 1.018 75 K CA -0.142 56.161 56.287 0.026 0.000 0.962 75 K CB 0.981 33.524 32.500 0.071 0.000 0.953 75 K HN 0.552 nan 8.250 nan 0.000 0.475 76 L N 4.378 125.598 121.223 -0.004 0.000 2.376 76 L HA 0.496 4.834 4.340 -0.004 0.000 0.275 76 L C -0.298 176.715 176.870 0.238 0.000 0.987 76 L CA -0.581 54.259 54.840 -0.000 0.000 0.828 76 L CB 1.197 42.999 42.059 -0.428 0.000 1.249 76 L HN 0.400 nan 8.230 nan 0.000 0.409 77 I N 2.936 123.673 120.570 0.279 0.000 2.389 77 I HA 0.504 4.672 4.170 -0.004 0.000 0.288 77 I C 0.200 176.355 176.117 0.063 0.000 0.999 77 I CA -0.475 60.955 61.300 0.216 0.000 1.129 77 I CB 2.031 40.138 38.000 0.179 0.000 1.288 77 I HN 0.611 nan 8.210 nan 0.000 0.444 78 A N 4.761 127.523 122.820 -0.096 0.000 2.252 78 A HA 0.327 4.645 4.320 -0.004 0.000 0.309 78 A C -0.506 176.840 177.584 -0.397 0.000 1.285 78 A CA -0.311 51.440 52.037 -0.477 0.000 0.900 78 A CB -0.203 18.242 19.000 -0.925 0.000 1.157 78 A HN 0.780 nan 8.150 nan 0.000 0.536 79 H N 2.611 121.346 119.070 -0.559 0.000 2.944 79 H HA 0.334 4.888 4.556 -0.003 0.000 0.278 79 H C 0.666 175.867 175.328 -0.211 0.000 1.083 79 H CA 0.487 56.290 56.048 -0.409 0.000 1.479 79 H CB 0.962 30.426 29.762 -0.496 0.000 1.486 79 H HN 0.475 nan 8.280 nan 0.000 0.493 80 V N 2.397 121.921 119.914 -0.650 0.000 3.578 80 V HA 0.472 4.590 4.120 -0.004 0.000 0.290 80 V C 1.087 176.935 176.094 -0.410 0.000 1.376 80 V CA 0.145 62.183 62.300 -0.436 0.000 1.083 80 V CB -0.127 31.521 31.823 -0.291 0.000 0.911 80 V HN 0.764 nan 8.190 nan 0.000 0.433 81 G N -0.169 108.201 108.800 -0.717 0.000 2.406 81 G HA2 0.439 4.397 3.960 -0.004 0.000 0.251 81 G HA3 0.439 4.397 3.960 -0.004 0.000 0.251 81 G C -0.357 174.674 174.900 0.219 0.000 1.271 81 G CA 0.313 45.339 45.100 -0.123 0.000 0.859 81 G HN 0.523 nan 8.290 nan 0.000 0.540 82 C N 0.799 120.215 119.300 0.193 0.000 3.108 82 C HA 0.397 4.855 4.460 -0.004 0.000 0.321 82 C C 1.773 176.766 174.990 0.006 0.000 1.357 82 C CA -0.554 58.575 59.018 0.186 0.000 1.562 82 C CB 1.470 29.268 27.740 0.097 0.000 2.003 82 C HN 0.552 nan 8.230 nan 0.000 0.460 83 V N 1.162 120.952 119.914 -0.207 0.000 2.295 83 V HA -0.104 4.013 4.120 -0.004 0.000 0.246 83 V C 1.424 177.452 176.094 -0.109 0.000 1.049 83 V CA 2.110 64.236 62.300 -0.291 0.000 1.024 83 V CB -0.525 31.099 31.823 -0.333 0.000 0.648 83 V HN 0.902 nan 8.190 nan 0.000 0.447 84 S N -0.132 115.549 115.700 -0.032 0.000 2.537 84 S HA -0.020 4.448 4.470 -0.004 0.000 0.286 84 S C 1.389 176.008 174.600 0.031 0.000 1.299 84 S CA 0.351 58.545 58.200 -0.010 0.000 1.067 84 S CB 1.071 64.266 63.200 -0.007 0.000 0.864 84 S HN 0.524 nan 8.310 nan 0.000 0.494 85 T N 5.402 119.964 114.554 0.013 0.000 2.737 85 T HA -0.048 4.300 4.350 -0.004 0.000 0.265 85 T C 2.135 176.757 174.700 -0.129 0.000 1.038 85 T CA 1.402 63.457 62.100 -0.075 0.000 1.144 85 T CB -0.602 68.224 68.868 -0.071 0.000 0.866 85 T HN 0.795 nan 8.240 nan 0.000 0.434 86 A N 1.643 124.412 122.820 -0.084 0.000 1.933 86 A HA -0.121 4.197 4.320 -0.004 0.000 0.218 86 A C 2.213 179.752 177.584 -0.076 0.000 1.175 86 A CA 1.482 53.471 52.037 -0.081 0.000 0.628 86 A CB -0.501 18.464 19.000 -0.058 0.000 0.814 86 A HN 0.560 nan 8.150 nan 0.000 0.444 87 E N -0.061 120.105 120.200 -0.056 0.000 2.072 87 E HA -0.113 4.235 4.350 -0.004 0.000 0.191 87 E C 2.294 178.850 176.600 -0.072 0.000 0.985 87 E CA 1.274 57.646 56.400 -0.046 0.000 0.801 87 E CB -0.162 29.529 29.700 -0.014 0.000 0.750 87 E HN 0.589 nan 8.360 nan 0.000 0.452 88 S N 1.181 116.824 115.700 -0.095 0.000 2.370 88 S HA -0.215 4.253 4.470 -0.004 0.000 0.226 88 S C 1.947 176.442 174.600 -0.175 0.000 1.033 88 S CA 1.102 59.212 58.200 -0.149 0.000 1.011 88 S CB -0.204 62.859 63.200 -0.227 0.000 0.852 88 S HN 0.275 nan 8.310 nan 0.000 0.457 89 Q N 0.809 120.506 119.800 -0.172 0.000 2.084 89 Q HA -0.204 4.134 4.340 -0.004 0.000 0.202 89 Q C 2.446 178.370 176.000 -0.127 0.000 0.978 89 Q CA 1.374 57.087 55.803 -0.151 0.000 0.844 89 Q CB -0.231 28.427 28.738 -0.134 0.000 0.898 89 Q HN 0.612 nan 8.270 nan 0.000 0.426 90 Q N 0.764 120.499 119.800 -0.108 0.000 2.077 90 Q HA -0.206 4.132 4.340 -0.004 0.000 0.206 90 Q C 2.062 177.988 176.000 -0.123 0.000 0.989 90 Q CA 1.295 57.039 55.803 -0.099 0.000 0.853 90 Q CB -0.095 28.600 28.738 -0.072 0.000 0.907 90 Q HN 0.403 nan 8.270 nan 0.000 0.418 91 L N 0.056 121.202 121.223 -0.129 0.000 2.093 91 L HA -0.145 4.193 4.340 -0.004 0.000 0.208 91 L C 2.602 179.350 176.870 -0.202 0.000 1.085 91 L CA 0.834 55.580 54.840 -0.156 0.000 0.755 91 L CB -0.637 41.329 42.059 -0.154 0.000 0.904 91 L HN 0.319 nan 8.230 nan 0.000 0.435 92 A N 0.263 122.972 122.820 -0.186 0.000 1.877 92 A HA -0.179 4.139 4.320 -0.004 0.000 0.216 92 A C 2.561 180.042 177.584 -0.172 0.000 1.186 92 A CA 1.733 53.664 52.037 -0.177 0.000 0.620 92 A CB -0.687 18.225 19.000 -0.147 0.000 0.822 92 A HN 0.391 nan 8.150 nan 0.000 0.443 93 A N -0.574 122.149 122.820 -0.161 0.000 1.940 93 A HA -0.092 4.226 4.320 -0.004 0.000 0.219 93 A C 2.446 179.884 177.584 -0.243 0.000 1.176 93 A CA 2.176 54.116 52.037 -0.161 0.000 0.631 93 A CB -0.827 18.094 19.000 -0.132 0.000 0.814 93 A HN 0.460 nan 8.150 nan 0.000 0.446 94 S N -0.247 115.266 115.700 -0.312 0.000 2.368 94 S HA 0.009 4.477 4.470 -0.004 0.000 0.224 94 S C 2.349 176.511 174.600 -0.729 0.000 1.029 94 S CA 1.070 58.920 58.200 -0.584 0.000 0.988 94 S CB -0.501 62.442 63.200 -0.428 0.000 0.838 94 S HN 0.812 nan 8.310 nan 0.000 0.462 95 A N 1.902 124.476 122.820 -0.410 0.000 1.917 95 A HA -0.215 4.103 4.320 -0.004 0.000 0.219 95 A C 2.001 179.549 177.584 -0.059 0.000 1.182 95 A CA 2.208 54.065 52.037 -0.300 0.000 0.633 95 A CB -0.587 18.176 19.000 -0.395 0.000 0.819 95 A HN 0.395 nan 8.150 nan 0.000 0.448 96 K N 0.077 120.410 120.400 -0.112 0.000 2.026 96 K HA -0.096 4.222 4.320 -0.004 0.000 0.208 96 K C 2.117 178.690 176.600 -0.044 0.000 1.048 96 K CA 1.721 57.984 56.287 -0.040 0.000 0.929 96 K CB -0.357 32.106 32.500 -0.061 0.000 0.713 96 K HN 0.458 nan 8.250 nan 0.000 0.439 97 R N -0.877 119.518 120.500 -0.174 0.000 2.105 97 R HA -0.151 4.187 4.340 -0.004 0.000 0.239 97 R C 1.701 178.018 176.300 0.028 0.000 1.135 97 R CA 1.631 57.644 56.100 -0.145 0.000 0.967 97 R CB -0.390 29.735 30.300 -0.292 0.000 0.861 97 R HN 0.315 nan 8.270 nan 0.000 0.442 98 Y N -0.607 119.765 120.300 0.120 0.000 2.490 98 Y HA 0.231 4.779 4.550 -0.004 0.000 0.281 98 Y C 1.521 177.507 175.900 0.143 0.000 1.174 98 Y CA 0.121 58.318 58.100 0.162 0.000 1.295 98 Y CB -0.163 38.468 38.460 0.285 0.000 1.062 98 Y HN 0.269 nan 8.280 nan 0.000 0.522 99 G N -0.378 108.575 108.800 0.254 0.000 2.149 99 G HA2 -0.291 3.667 3.960 -0.004 0.000 0.235 99 G HA3 -0.291 3.667 3.960 -0.004 0.000 0.235 99 G C -0.068 174.888 174.900 0.094 0.000 1.018 99 G CA -0.475 44.703 45.100 0.131 0.000 0.728 99 G HN 0.148 nan 8.290 nan 0.000 0.508 100 F N 0.553 120.534 119.950 0.052 0.000 2.539 100 F HA 0.264 4.789 4.527 -0.003 0.000 0.340 100 F C 1.713 177.530 175.800 0.028 0.000 1.185 100 F CA 0.452 58.475 58.000 0.037 0.000 1.333 100 F CB 0.532 39.548 39.000 0.027 0.000 1.152 100 F HN 0.075 nan 8.300 nan 0.000 0.602 101 D N 0.648 121.146 120.400 0.164 0.000 2.305 101 D HA 0.218 4.856 4.640 -0.004 0.000 0.206 101 D C 0.252 176.637 176.300 0.141 0.000 0.974 101 D CA 0.798 54.870 54.000 0.119 0.000 0.871 101 D CB 0.359 41.209 40.800 0.084 0.000 0.947 101 D HN 0.392 nan 8.370 nan 0.000 0.516 102 A N 0.258 123.188 122.820 0.184 0.000 2.610 102 A HA 0.532 4.850 4.320 -0.004 0.000 0.291 102 A C -0.752 176.899 177.584 0.112 0.000 1.086 102 A CA -0.714 51.410 52.037 0.145 0.000 0.677 102 A CB 1.341 20.437 19.000 0.160 0.000 1.278 102 A HN -0.057 nan 8.150 nan 0.000 0.414 103 V N -1.631 118.324 119.914 0.068 0.000 3.096 103 V HA 1.004 5.122 4.120 -0.004 0.000 0.319 103 V C 0.011 176.150 176.094 0.074 0.000 1.103 103 V CA -0.275 62.025 62.300 0.001 0.000 1.016 103 V CB 1.544 33.342 31.823 -0.041 0.000 1.090 103 V HN 1.712 nan 8.190 nan 0.000 0.449 104 S N 0.121 115.852 115.700 0.050 0.000 2.550 104 S HA 0.863 5.331 4.470 -0.004 0.000 0.270 104 S C -0.976 173.757 174.600 0.223 0.000 1.145 104 S CA 0.081 58.421 58.200 0.233 0.000 0.852 104 S CB 1.606 65.020 63.200 0.358 0.000 1.119 104 S HN 2.237 nan 8.310 nan 0.000 0.465 105 A N 2.608 125.699 122.820 0.452 0.000 2.437 105 A HA 0.687 5.005 4.320 -0.004 0.000 0.293 105 A C -0.445 177.566 177.584 0.712 0.000 1.038 105 A CA -0.532 51.754 52.037 0.415 0.000 0.708 105 A CB 1.338 20.395 19.000 0.094 0.000 1.251 105 A HN 1.156 nan 8.150 nan 0.000 0.409 106 V N 2.924 123.375 119.914 0.895 0.000 2.872 106 V HA 0.340 4.458 4.120 -0.004 0.000 0.307 106 V C 1.108 177.439 176.094 0.396 0.000 1.072 106 V CA 0.886 63.486 62.300 0.500 0.000 1.148 106 V CB 1.071 33.132 31.823 0.397 0.000 0.954 106 V HN 1.307 nan 8.190 nan 0.000 0.490 107 T N 6.967 121.706 114.554 0.307 0.000 2.871 107 T HA 0.190 4.538 4.350 -0.004 0.000 0.296 107 T C -2.323 172.549 174.700 0.287 0.000 0.998 107 T CA -0.973 61.310 62.100 0.306 0.000 1.162 107 T CB 0.535 69.483 68.868 0.133 0.000 0.947 107 T HN 0.705 nan 8.240 nan 0.000 0.536 108 P HA 0.202 nan 4.420 nan 0.000 0.268 108 P C -0.434 177.034 177.300 0.280 0.000 1.205 108 P CA -0.320 62.775 63.100 -0.008 0.000 0.771 108 P CB 0.262 31.662 31.700 -0.499 0.000 0.858 109 F N 0.933 120.990 119.950 0.180 0.000 2.697 109 F HA 0.548 5.073 4.527 -0.004 0.000 0.386 109 F C 1.498 177.370 175.800 0.120 0.000 1.154 109 F CA -1.272 56.795 58.000 0.112 0.000 1.108 109 F CB -0.201 38.783 39.000 -0.027 0.000 1.429 109 F HN 0.436 nan 8.300 nan 0.000 0.509 110 Y N -1.059 119.328 120.300 0.146 0.000 2.765 110 Y HA -0.384 4.167 4.550 0.002 0.000 0.475 110 Y C -0.491 175.246 175.900 -0.271 0.000 1.140 110 Y CA 1.538 59.561 58.100 -0.128 0.000 2.801 110 Y CB -1.658 36.616 38.460 -0.310 0.000 1.100 110 Y HN 0.543 nan 8.280 nan 0.000 0.598 111 Y N 3.929 124.164 120.300 -0.110 0.000 2.319 111 Y HA 0.392 4.940 4.550 -0.003 0.000 0.328 111 Y C -1.955 173.459 175.900 -0.810 0.000 1.133 111 Y CA -2.398 55.425 58.100 -0.461 0.000 1.265 111 Y CB -0.114 38.026 38.460 -0.534 0.000 1.218 111 Y HN -0.014 nan 8.280 nan 0.000 0.508 112 P HA 0.122 nan 4.420 nan 0.000 0.271 112 P C -1.161 175.795 177.300 -0.572 0.000 1.220 112 P CA 0.192 63.080 63.100 -0.353 0.000 0.768 112 P CB 0.345 31.950 31.700 -0.158 0.000 0.848 113 F N 0.069 120.033 119.950 0.025 0.000 2.561 113 F HA 0.412 4.938 4.527 -0.001 0.000 0.321 113 F C 1.013 176.818 175.800 0.008 0.000 1.065 113 F CA -0.734 57.202 58.000 -0.107 0.000 0.934 113 F CB 1.153 39.885 39.000 -0.446 0.000 1.215 113 F HN 0.180 nan 8.300 nan 0.000 0.471 114 S N 1.312 117.133 115.700 0.202 0.000 2.600 114 S HA 0.135 4.603 4.470 -0.004 0.000 0.265 114 S C 0.880 175.675 174.600 0.324 0.000 1.325 114 S CA -0.411 57.922 58.200 0.222 0.000 1.002 114 S CB 0.360 63.649 63.200 0.149 0.000 0.921 114 S HN 0.593 nan 8.310 nan 0.000 0.554 115 F N 1.455 121.536 119.950 0.219 0.000 2.126 115 F HA -0.043 4.482 4.527 -0.003 0.000 0.299 115 F C 2.345 178.261 175.800 0.194 0.000 1.096 115 F CA 2.119 60.264 58.000 0.241 0.000 1.255 115 F CB -0.740 38.348 39.000 0.146 0.000 0.997 115 F HN 0.840 nan 8.300 nan 0.000 0.479 116 E N 0.486 120.694 120.200 0.013 0.000 2.110 116 E HA -0.215 4.133 4.350 -0.004 0.000 0.193 116 E C 2.031 178.562 176.600 -0.116 0.000 0.988 116 E CA 1.874 58.209 56.400 -0.109 0.000 0.804 116 E CB -0.304 29.400 29.700 0.006 0.000 0.745 116 E HN 0.600 nan 8.360 nan 0.000 0.458 117 E N -1.062 119.098 120.200 -0.067 0.000 2.077 117 E HA -0.213 4.135 4.350 -0.004 0.000 0.193 117 E C 2.045 178.523 176.600 -0.205 0.000 0.989 117 E CA 1.358 57.674 56.400 -0.139 0.000 0.800 117 E CB -0.257 29.365 29.700 -0.130 0.000 0.746 117 E HN 0.508 nan 8.360 nan 0.000 0.452 118 H N -0.502 118.521 119.070 -0.078 0.000 2.319 118 H HA -0.147 4.406 4.556 -0.004 0.000 0.299 118 H C 2.263 177.621 175.328 0.050 0.000 1.092 118 H CA 1.596 57.633 56.048 -0.018 0.000 1.302 118 H CB -0.139 29.679 29.762 0.094 0.000 1.373 118 H HN 0.203 nan 8.280 nan 0.000 0.497 119 C N 0.371 119.625 119.300 -0.076 0.000 2.429 119 C HA -0.123 4.335 4.460 -0.004 0.000 0.277 119 C C 2.294 177.304 174.990 0.033 0.000 1.262 119 C CA 0.872 59.846 59.018 -0.073 0.000 1.733 119 C CB -0.409 27.152 27.740 -0.298 0.000 2.010 119 C HN 0.629 nan 8.230 nan 0.000 0.483 120 D N -0.709 119.678 120.400 -0.022 0.000 2.178 120 D HA -0.121 4.517 4.640 -0.004 0.000 0.202 120 D C 1.749 178.046 176.300 -0.004 0.000 0.974 120 D CA 1.338 55.326 54.000 -0.020 0.000 0.841 120 D CB -0.560 40.211 40.800 -0.049 0.000 0.953 120 D HN 0.666 nan 8.370 nan 0.000 0.478 121 H N -0.562 118.427 119.070 -0.135 0.000 2.290 121 H HA -0.170 4.385 4.556 -0.002 0.000 0.298 121 H C 1.745 176.955 175.328 -0.196 0.000 1.087 121 H CA 1.779 57.692 56.048 -0.224 0.000 1.291 121 H CB -0.301 29.257 29.762 -0.340 0.000 1.369 121 H HN 0.137 nan 8.280 nan 0.000 0.492 122 Y N 0.457 120.786 120.300 0.048 0.000 2.181 122 Y HA -0.144 4.403 4.550 -0.005 0.000 0.288 122 Y C 2.790 178.660 175.900 -0.050 0.000 1.146 122 Y CA 1.549 59.645 58.100 -0.007 0.000 1.164 122 Y CB -0.180 38.316 38.460 0.060 0.000 0.982 122 Y HN 0.148 nan 8.280 nan 0.000 0.515 123 R N -0.310 120.248 120.500 0.096 0.000 2.081 123 R HA -0.174 4.164 4.340 -0.004 0.000 0.235 123 R C 2.524 178.811 176.300 -0.023 0.000 1.131 123 R CA 1.223 57.343 56.100 0.033 0.000 0.960 123 R CB -0.651 29.658 30.300 0.015 0.000 0.856 123 R HN 0.333 nan 8.270 nan 0.000 0.436 124 A N 1.141 123.917 122.820 -0.072 0.000 1.902 124 A HA -0.132 4.186 4.320 -0.004 0.000 0.217 124 A C 2.155 179.660 177.584 -0.132 0.000 1.181 124 A CA 1.237 53.209 52.037 -0.107 0.000 0.623 124 A CB -0.446 18.468 19.000 -0.143 0.000 0.818 124 A HN 0.183 nan 8.150 nan 0.000 0.443 125 I N -0.472 119.984 120.570 -0.190 0.000 2.252 125 I HA -0.228 3.940 4.170 -0.004 0.000 0.245 125 I C 2.251 178.315 176.117 -0.088 0.000 1.102 125 I CA 1.120 62.308 61.300 -0.185 0.000 1.385 125 I CB -0.311 37.527 38.000 -0.270 0.000 1.064 125 I HN 0.280 nan 8.210 nan 0.000 0.414 126 I N 0.802 121.353 120.570 -0.031 0.000 2.208 126 I HA -0.338 3.830 4.170 -0.004 0.000 0.245 126 I C 2.240 178.347 176.117 -0.016 0.000 1.097 126 I CA 1.679 62.981 61.300 0.003 0.000 1.363 126 I CB -0.385 37.639 38.000 0.039 0.000 1.051 126 I HN 0.276 nan 8.210 nan 0.000 0.413 127 D N 0.395 120.778 120.400 -0.030 0.000 2.097 127 D HA -0.173 4.465 4.640 -0.004 0.000 0.195 127 D C 2.232 178.506 176.300 -0.044 0.000 0.989 127 D CA 1.576 55.556 54.000 -0.033 0.000 0.827 127 D CB 0.066 40.844 40.800 -0.038 0.000 0.966 127 D HN 0.097 nan 8.370 nan 0.000 0.456 128 S N -0.654 115.008 115.700 -0.064 0.000 2.423 128 S HA -0.046 4.422 4.470 -0.004 0.000 0.231 128 S C 1.893 176.451 174.600 -0.070 0.000 1.014 128 S CA 0.828 58.984 58.200 -0.073 0.000 0.965 128 S CB -0.210 62.931 63.200 -0.098 0.000 0.785 128 S HN 0.452 nan 8.310 nan 0.000 0.495 129 A N 0.884 123.669 122.820 -0.059 0.000 2.167 129 A HA 0.090 4.408 4.320 -0.004 0.000 0.214 129 A C 0.817 178.386 177.584 -0.026 0.000 1.151 129 A CA 0.686 52.695 52.037 -0.047 0.000 0.735 129 A CB -0.396 18.586 19.000 -0.030 0.000 0.802 129 A HN 0.378 nan 8.150 nan 0.000 0.467 130 D N -2.663 117.723 120.400 -0.024 0.000 2.697 130 D HA -0.124 4.514 4.640 -0.004 0.000 0.235 130 D C 0.958 177.257 176.300 -0.002 0.000 1.167 130 D CA 1.972 55.963 54.000 -0.016 0.000 0.656 130 D CB -1.393 39.394 40.800 -0.023 0.000 1.025 130 D HN 1.205 nan 8.370 nan 0.000 0.419 131 G N -1.589 107.215 108.800 0.006 0.000 2.316 131 G HA2 -0.224 3.734 3.960 -0.004 0.000 0.203 131 G HA3 -0.224 3.734 3.960 -0.004 0.000 0.203 131 G C 0.068 174.986 174.900 0.029 0.000 0.999 131 G CA -0.115 44.995 45.100 0.017 0.000 0.649 131 G HN 0.429 nan 8.290 nan 0.000 0.489 132 L N 3.781 125.023 121.223 0.031 0.000 2.410 132 L HA 0.425 4.763 4.340 -0.004 0.000 0.273 132 L C -1.279 175.625 176.870 0.057 0.000 1.152 132 L CA -1.457 53.413 54.840 0.050 0.000 0.855 132 L CB 0.052 42.143 42.059 0.053 0.000 1.129 132 L HN 0.053 nan 8.230 nan 0.000 0.463 133 P HA 0.141 nan 4.420 nan 0.000 0.272 133 P C -0.704 176.657 177.300 0.100 0.000 1.230 133 P CA -0.590 62.561 63.100 0.085 0.000 0.788 133 P CB 0.654 32.411 31.700 0.094 0.000 0.949 134 M N 2.508 122.174 119.600 0.110 0.000 2.300 134 M HA 0.315 4.793 4.480 -0.004 0.000 0.348 134 M C -1.454 174.943 176.300 0.161 0.000 1.151 134 M CA -0.542 54.843 55.300 0.141 0.000 1.046 134 M CB 1.038 33.731 32.600 0.154 0.000 1.647 134 M HN -0.017 nan 8.290 nan 0.000 0.451 135 V N 6.287 126.329 119.914 0.214 0.000 2.311 135 V HA 0.343 4.461 4.120 -0.004 0.000 0.275 135 V C -0.289 175.978 176.094 0.287 0.000 1.022 135 V CA -0.912 61.538 62.300 0.250 0.000 0.830 135 V CB 0.792 32.809 31.823 0.324 0.000 1.012 135 V HN 0.735 nan 8.190 nan 0.000 0.452 136 V N 5.566 125.588 119.914 0.180 0.000 2.655 136 V HA 0.065 4.183 4.120 -0.004 0.000 0.300 136 V C -0.283 175.999 176.094 0.313 0.000 1.044 136 V CA 0.026 62.419 62.300 0.155 0.000 1.095 136 V CB 0.535 32.272 31.823 -0.143 0.000 0.952 136 V HN 0.737 nan 8.190 nan 0.000 0.485 137 Y N 6.012 126.473 120.300 0.270 0.000 2.345 137 Y HA 0.389 4.939 4.550 -0.001 0.000 0.331 137 Y C -0.097 175.910 175.900 0.178 0.000 0.959 137 Y CA -1.796 56.436 58.100 0.220 0.000 1.204 137 Y CB 1.087 39.741 38.460 0.322 0.000 1.135 137 Y HN 0.739 nan 8.280 nan 0.000 0.477 138 N N 7.378 126.196 118.700 0.196 0.000 2.446 138 N HA 0.391 5.128 4.740 -0.004 0.000 0.265 138 N C -1.440 174.017 175.510 -0.088 0.000 0.975 138 N CA -0.267 52.785 53.050 0.003 0.000 0.928 138 N CB 0.804 39.313 38.487 0.037 0.000 1.160 138 N HN 0.837 nan 8.380 nan 0.000 0.495 139 I N 5.979 126.417 120.570 -0.219 0.000 2.867 139 I HA 0.344 4.512 4.170 -0.004 0.000 0.282 139 I C -2.209 173.847 176.117 -0.102 0.000 1.437 139 I CA -2.196 58.992 61.300 -0.187 0.000 0.918 139 I CB 1.519 39.335 38.000 -0.307 0.000 1.612 139 I HN 0.433 nan 8.210 nan 0.000 0.592 140 P HA -0.104 nan 4.420 nan 0.000 0.218 140 P C 1.543 178.844 177.300 0.003 0.000 1.149 140 P CA 1.279 64.372 63.100 -0.011 0.000 0.817 140 P CB 0.203 31.910 31.700 0.013 0.000 0.785 141 A N -0.748 122.096 122.820 0.040 0.000 1.978 141 A HA -0.141 4.177 4.320 -0.004 0.000 0.220 141 A C 2.098 179.685 177.584 0.005 0.000 1.170 141 A CA 1.494 53.561 52.037 0.050 0.000 0.636 141 A CB -1.320 17.757 19.000 0.127 0.000 0.810 141 A HN 0.171 nan 8.150 nan 0.000 0.448 142 L N -0.859 120.345 121.223 -0.032 0.000 2.425 142 L HA 0.009 4.347 4.340 -0.004 0.000 0.215 142 L C 2.689 179.463 176.870 -0.161 0.000 1.065 142 L CA 1.033 55.816 54.840 -0.095 0.000 0.842 142 L CB -0.237 41.756 42.059 -0.109 0.000 1.033 142 L HN 0.515 nan 8.230 nan 0.000 0.474 143 S N -0.249 115.373 115.700 -0.131 0.000 2.436 143 S HA 0.031 4.499 4.470 -0.004 0.000 0.228 143 S C 1.737 176.350 174.600 0.022 0.000 1.014 143 S CA 0.740 58.898 58.200 -0.069 0.000 0.950 143 S CB 0.114 63.300 63.200 -0.024 0.000 0.784 143 S HN 0.502 nan 8.310 nan 0.000 0.504 144 G N 0.420 109.216 108.800 -0.006 0.000 2.184 144 G HA2 -0.249 3.709 3.960 -0.004 0.000 0.264 144 G HA3 -0.249 3.709 3.960 -0.004 0.000 0.264 144 G C 0.088 175.004 174.900 0.026 0.000 0.975 144 G CA 0.262 45.364 45.100 0.003 0.000 0.642 144 G HN 0.773 nan 8.290 nan 0.000 0.536 145 V N 0.615 120.553 119.914 0.039 0.000 2.498 145 V HA 0.459 4.577 4.120 -0.004 0.000 0.279 145 V C 0.565 176.663 176.094 0.007 0.000 1.048 145 V CA 0.011 62.335 62.300 0.040 0.000 0.967 145 V CB 1.550 33.381 31.823 0.014 0.000 0.988 145 V HN 0.283 nan 8.190 nan 0.000 0.473 146 K N 5.810 126.218 120.400 0.014 0.000 2.682 146 K HA 0.465 4.783 4.320 -0.004 0.000 0.189 146 K C -0.833 175.761 176.600 -0.009 0.000 1.062 146 K CA -0.334 55.954 56.287 0.003 0.000 0.997 146 K CB 0.797 33.301 32.500 0.007 0.000 1.405 146 K HN 0.544 nan 8.250 nan 0.000 0.588 147 L N 1.779 122.987 121.223 -0.025 0.000 2.426 147 L HA 0.104 4.442 4.340 -0.004 0.000 0.271 147 L C 1.292 178.116 176.870 -0.076 0.000 1.169 147 L CA -0.115 54.691 54.840 -0.056 0.000 0.836 147 L CB 0.299 42.332 42.059 -0.042 0.000 1.112 147 L HN 0.496 nan 8.230 nan 0.000 0.465 148 T N -0.526 113.953 114.554 -0.126 0.000 2.788 148 T HA 0.128 4.476 4.350 -0.004 0.000 0.287 148 T C 0.965 175.595 174.700 -0.116 0.000 1.007 148 T CA -0.729 61.304 62.100 -0.112 0.000 1.005 148 T CB 1.064 69.854 68.868 -0.129 0.000 1.012 148 T HN 0.494 nan 8.240 nan 0.000 0.530 149 L N 0.652 121.819 121.223 -0.093 0.000 2.042 149 L HA -0.053 4.285 4.340 -0.004 0.000 0.210 149 L C 2.037 178.862 176.870 -0.075 0.000 1.076 149 L CA 2.014 56.806 54.840 -0.081 0.000 0.749 149 L CB -1.092 40.909 42.059 -0.097 0.000 0.893 149 L HN 0.719 nan 8.230 nan 0.000 0.432 150 D N -0.830 119.512 120.400 -0.098 0.000 2.144 150 D HA -0.206 4.432 4.640 -0.004 0.000 0.199 150 D C 2.199 178.408 176.300 -0.151 0.000 0.984 150 D CA 1.288 55.232 54.000 -0.093 0.000 0.834 150 D CB -0.058 40.684 40.800 -0.096 0.000 0.955 150 D HN 0.559 nan 8.370 nan 0.000 0.465 151 Q N 0.026 119.639 119.800 -0.311 0.000 2.046 151 Q HA -0.063 4.275 4.340 -0.004 0.000 0.200 151 Q C 2.503 178.422 176.000 -0.136 0.000 0.975 151 Q CA 0.694 56.125 55.803 -0.620 0.000 0.836 151 Q CB 0.015 28.155 28.738 -0.995 0.000 0.896 151 Q HN 0.333 nan 8.270 nan 0.000 0.428 152 I N 1.248 121.780 120.570 -0.064 0.000 2.163 152 I HA -0.324 3.844 4.170 -0.004 0.000 0.243 152 I C 1.789 177.939 176.117 0.054 0.000 1.085 152 I CA 0.897 62.206 61.300 0.015 0.000 1.347 152 I CB -0.396 37.600 38.000 -0.006 0.000 1.044 152 I HN 0.259 nan 8.210 nan 0.000 0.408 153 N N 0.386 119.139 118.700 0.090 0.000 2.104 153 N HA -0.144 4.594 4.740 -0.004 0.000 0.190 153 N C 1.850 177.462 175.510 0.170 0.000 1.024 153 N CA 1.796 54.971 53.050 0.209 0.000 0.853 153 N CB -0.657 37.951 38.487 0.202 0.000 1.008 153 N HN 0.321 nan 8.380 nan 0.000 0.424 154 T N 1.936 116.587 114.554 0.162 0.000 2.708 154 T HA 0.012 4.360 4.350 -0.004 0.000 0.266 154 T C 2.128 176.942 174.700 0.190 0.000 1.037 154 T CA 0.517 62.746 62.100 0.214 0.000 1.146 154 T CB -0.227 68.851 68.868 0.351 0.000 0.865 154 T HN 0.127 nan 8.240 nan 0.000 0.435 155 L N 1.377 122.728 121.223 0.214 0.000 2.012 155 L HA -0.094 4.244 4.340 -0.004 0.000 0.210 155 L C 2.687 179.537 176.870 -0.033 0.000 1.073 155 L CA 1.372 56.245 54.840 0.055 0.000 0.748 155 L CB -0.656 41.403 42.059 -0.000 0.000 0.891 155 L HN 0.273 nan 8.230 nan 0.000 0.431 156 V N -3.728 116.158 119.914 -0.046 0.000 3.305 156 V HA -0.075 4.043 4.120 -0.004 0.000 0.269 156 V C 1.773 177.903 176.094 0.060 0.000 1.157 156 V CA 1.509 63.757 62.300 -0.086 0.000 1.157 156 V CB -1.045 30.619 31.823 -0.265 0.000 0.772 156 V HN 0.598 nan 8.190 nan 0.000 0.498 157 T N -2.320 112.270 114.554 0.060 0.000 3.085 157 T HA 0.428 4.776 4.350 -0.004 0.000 0.264 157 T C 0.408 175.129 174.700 0.034 0.000 1.019 157 T CA -0.362 61.775 62.100 0.062 0.000 0.910 157 T CB -0.429 68.483 68.868 0.073 0.000 1.059 157 T HN 0.397 nan 8.240 nan 0.000 0.542 158 L N 2.080 123.326 121.223 0.038 0.000 2.483 158 L HA 0.270 4.608 4.340 -0.004 0.000 0.276 158 L C -2.103 174.784 176.870 0.028 0.000 1.213 158 L CA -1.915 52.944 54.840 0.031 0.000 0.843 158 L CB -0.138 41.938 42.059 0.030 0.000 1.107 158 L HN -0.011 nan 8.230 nan 0.000 0.487 159 P HA 0.027 nan 4.420 nan 0.000 0.262 159 P C 0.698 178.017 177.300 0.033 0.000 1.182 159 P CA 0.876 63.987 63.100 0.018 0.000 0.761 159 P CB 0.718 32.426 31.700 0.013 0.000 0.795 160 G N 1.409 110.232 108.800 0.038 0.000 2.213 160 G HA2 -0.210 3.748 3.960 -0.004 0.000 0.236 160 G HA3 -0.210 3.748 3.960 -0.004 0.000 0.236 160 G C 0.052 174.995 174.900 0.073 0.000 0.991 160 G CA -0.227 44.904 45.100 0.052 0.000 0.629 160 G HN 0.527 nan 8.290 nan 0.000 0.517 161 V N 1.392 121.353 119.914 0.079 0.000 2.455 161 V HA 0.579 4.697 4.120 -0.004 0.000 0.273 161 V C 1.443 177.619 176.094 0.136 0.000 1.045 161 V CA 1.005 63.360 62.300 0.091 0.000 0.976 161 V CB 1.327 33.184 31.823 0.057 0.000 0.993 161 V HN 0.681 nan 8.190 nan 0.000 0.475 162 G N 3.098 111.961 108.800 0.105 0.000 3.228 162 G HA2 0.644 4.602 3.960 -0.004 0.000 0.245 162 G HA3 0.644 4.602 3.960 -0.004 0.000 0.245 162 G C 0.163 175.058 174.900 -0.008 0.000 1.051 162 G CA 0.694 45.852 45.100 0.096 0.000 0.809 162 G HN 1.046 nan 8.290 nan 0.000 0.531 163 A N -0.794 122.014 122.820 -0.021 0.000 2.586 163 A HA 0.723 5.041 4.320 -0.004 0.000 0.291 163 A C -2.066 175.510 177.584 -0.014 0.000 1.062 163 A CA -0.506 51.493 52.037 -0.063 0.000 0.666 163 A CB 1.278 20.322 19.000 0.074 0.000 1.281 163 A HN 0.647 nan 8.150 nan 0.000 0.421 167 T N 1.953 116.479 114.554 -0.047 0.000 3.579 167 T HA 0.555 4.903 4.350 -0.004 0.000 0.328 167 T C -0.677 173.856 174.700 -0.277 0.000 1.481 167 T CA 0.220 62.130 62.100 -0.317 0.000 1.144 167 T CB 0.099 68.779 68.868 -0.313 0.000 1.205 167 T HN 0.388 nan 8.240 nan 0.000 0.812 168 S N 0.800 116.472 115.700 -0.048 0.000 2.533 168 S HA 0.580 5.048 4.470 -0.004 0.000 0.271 168 S C 0.968 175.756 174.600 0.314 0.000 1.143 168 S CA -0.562 57.757 58.200 0.199 0.000 0.891 168 S CB 1.421 64.682 63.200 0.101 0.000 1.105 168 S HN 0.492 nan 8.310 nan 0.000 0.468 169 G N 1.585 110.589 108.800 0.340 0.000 3.088 169 G HA2 0.123 4.081 3.960 -0.004 0.000 0.212 169 G HA3 0.123 4.081 3.960 -0.004 0.000 0.212 169 G C 0.057 175.031 174.900 0.125 0.000 1.173 169 G CA -0.107 45.116 45.100 0.205 0.000 0.779 169 G HN 0.676 nan 8.290 nan 0.000 0.540 170 D N 0.957 121.428 120.400 0.118 0.000 2.422 170 D HA 0.159 4.796 4.640 -0.004 0.000 0.227 170 D C 1.386 177.746 176.300 0.099 0.000 1.190 170 D CA -0.371 53.690 54.000 0.101 0.000 0.905 170 D CB 0.409 41.262 40.800 0.087 0.000 1.034 170 D HN 0.072 nan 8.370 nan 0.000 0.507 171 L N 3.465 124.752 121.223 0.106 0.000 2.558 171 L HA -0.054 4.284 4.340 -0.004 0.000 0.225 171 L C 1.569 178.522 176.870 0.139 0.000 1.128 171 L CA 0.008 54.905 54.840 0.095 0.000 0.868 171 L CB -0.307 41.797 42.059 0.075 0.000 1.006 171 L HN 0.437 nan 8.230 nan 0.000 0.454 172 Y N 1.487 121.796 120.300 0.015 0.000 2.133 172 Y HA -0.315 4.230 4.550 -0.008 0.000 0.287 172 Y C 2.665 178.571 175.900 0.010 0.000 1.134 172 Y CA 1.893 59.999 58.100 0.009 0.000 1.133 172 Y CB -0.476 37.988 38.460 0.007 0.000 0.987 172 Y HN 0.176 nan 8.280 nan 0.000 0.502 173 Q N -0.580 119.161 119.800 -0.098 0.000 2.135 173 Q HA -0.284 4.054 4.340 -0.004 0.000 0.204 173 Q C 2.321 178.268 176.000 -0.089 0.000 0.981 173 Q CA 2.208 57.902 55.803 -0.182 0.000 0.856 173 Q CB -0.269 28.414 28.738 -0.091 0.000 0.902 173 Q HN 0.556 nan 8.270 nan 0.000 0.425 174 M N 0.730 120.320 119.600 -0.017 0.000 2.080 174 M HA -0.213 4.265 4.480 -0.004 0.000 0.260 174 M C 1.922 178.214 176.300 -0.014 0.000 1.068 174 M CA 1.829 57.126 55.300 -0.005 0.000 1.109 174 M CB -0.312 32.297 32.600 0.015 0.000 1.342 174 M HN 0.206 nan 8.290 nan 0.000 0.405 175 E N -0.245 119.955 120.200 0.001 0.000 2.110 175 E HA -0.233 4.115 4.350 -0.004 0.000 0.193 175 E C 1.925 178.507 176.600 -0.030 0.000 0.988 175 E CA 1.631 58.035 56.400 0.007 0.000 0.804 175 E CB -0.224 29.514 29.700 0.064 0.000 0.745 175 E HN 0.727 nan 8.360 nan 0.000 0.458 176 Q N -0.014 119.724 119.800 -0.102 0.000 2.124 176 Q HA -0.102 4.236 4.340 -0.004 0.000 0.202 176 Q C 2.461 178.413 176.000 -0.080 0.000 0.977 176 Q CA 1.362 57.080 55.803 -0.141 0.000 0.850 176 Q CB -0.063 28.495 28.738 -0.300 0.000 0.901 176 Q HN 0.354 nan 8.270 nan 0.000 0.429 177 I N 0.372 120.918 120.570 -0.040 0.000 2.179 177 I HA -0.280 3.888 4.170 -0.004 0.000 0.242 177 I C 2.528 178.691 176.117 0.077 0.000 1.088 177 I CA 0.986 62.323 61.300 0.061 0.000 1.357 177 I CB -0.171 37.860 38.000 0.051 0.000 1.051 177 I HN 0.100 nan 8.210 nan 0.000 0.409 178 R N 1.593 122.104 120.500 0.018 0.000 2.081 178 R HA -0.201 4.137 4.340 -0.004 0.000 0.235 178 R C 2.278 178.575 176.300 -0.005 0.000 1.131 178 R CA 1.732 57.839 56.100 0.011 0.000 0.960 178 R CB -0.590 29.705 30.300 -0.008 0.000 0.856 178 R HN 0.223 nan 8.270 nan 0.000 0.436 179 R N -0.125 120.357 120.500 -0.029 0.000 2.096 179 R HA -0.127 4.211 4.340 -0.004 0.000 0.235 179 R C 1.973 178.216 176.300 -0.096 0.000 1.127 179 R CA 1.872 57.945 56.100 -0.045 0.000 0.968 179 R CB -0.258 30.019 30.300 -0.039 0.000 0.861 179 R HN 0.324 nan 8.270 nan 0.000 0.440 180 E N -0.365 119.728 120.200 -0.178 0.000 2.152 180 E HA -0.109 4.239 4.350 -0.004 0.000 0.192 180 E C -0.329 175.963 176.600 -0.513 0.000 0.983 180 E CA 1.191 57.354 56.400 -0.395 0.000 0.818 180 E CB 0.228 29.583 29.700 -0.574 0.000 0.758 180 E HN 0.563 nan 8.360 nan 0.000 0.467 181 H N -0.421 118.664 119.070 0.025 0.000 2.423 181 H HA 0.215 4.768 4.556 -0.005 0.000 0.237 181 H C -1.943 173.406 175.328 0.035 0.000 1.391 181 H CA -1.848 54.240 56.048 0.067 0.000 1.453 181 H CB 1.285 31.084 29.762 0.062 0.000 1.484 181 H HN 0.120 nan 8.280 nan 0.000 0.505 182 P HA -0.167 nan 4.420 nan 0.000 0.219 182 P C 0.372 177.708 177.300 0.060 0.000 1.146 182 P CA 1.208 64.341 63.100 0.056 0.000 0.808 182 P CB 0.581 32.302 31.700 0.035 0.000 0.779 183 D N -1.211 119.254 120.400 0.109 0.000 2.369 183 D HA 0.081 4.719 4.640 -0.004 0.000 0.211 183 D C 0.761 177.082 176.300 0.035 0.000 1.077 183 D CA -0.238 53.814 54.000 0.087 0.000 0.842 183 D CB -0.058 40.819 40.800 0.128 0.000 0.947 183 D HN 0.140 nan 8.370 nan 0.000 0.509 184 L N 1.711 122.909 121.223 -0.042 0.000 2.416 184 L HA 0.073 4.411 4.340 -0.004 0.000 0.272 184 L C -0.221 176.505 176.870 -0.240 0.000 1.161 184 L CA -0.140 54.505 54.840 -0.325 0.000 0.845 184 L CB 1.013 42.792 42.059 -0.467 0.000 1.119 184 L HN -0.294 nan 8.230 nan 0.000 0.464 185 V N 6.707 126.455 119.914 -0.276 0.000 2.479 185 V HA 0.139 4.257 4.120 -0.004 0.000 0.281 185 V C -0.022 175.815 176.094 -0.428 0.000 1.031 185 V CA -0.116 61.979 62.300 -0.341 0.000 1.038 185 V CB 0.792 32.411 31.823 -0.341 0.000 0.981 185 V HN 0.603 nan 8.190 nan 0.000 0.478 186 L N 7.766 128.737 121.223 -0.420 0.000 2.427 186 L HA 0.515 4.853 4.340 -0.004 0.000 0.264 186 L C -1.132 175.597 176.870 -0.235 0.000 0.989 186 L CA -0.276 54.402 54.840 -0.270 0.000 0.865 186 L CB 1.168 43.134 42.059 -0.155 0.000 1.209 186 L HN 0.508 nan 8.230 nan 0.000 0.430 187 Y N 2.901 123.178 120.300 -0.038 0.000 2.350 187 Y HA 0.351 4.898 4.550 -0.005 0.000 0.340 187 Y C 0.789 176.669 175.900 -0.032 0.000 1.006 187 Y CA -0.329 57.756 58.100 -0.026 0.000 1.166 187 Y CB 0.779 39.202 38.460 -0.062 0.000 1.168 187 Y HN 0.656 nan 8.280 nan 0.000 0.502 188 N N 1.516 120.300 118.700 0.139 0.000 2.468 188 N HA 0.140 4.878 4.740 -0.004 0.000 0.265 188 N C 0.992 176.565 175.510 0.105 0.000 1.199 188 N CA 0.551 53.661 53.050 0.099 0.000 0.928 188 N CB 0.757 39.275 38.487 0.053 0.000 1.059 188 N HN 0.902 nan 8.380 nan 0.000 0.467 189 G N 2.185 110.987 108.800 0.003 0.000 2.709 189 G HA2 -0.030 3.928 3.960 -0.004 0.000 0.208 189 G HA3 -0.030 3.928 3.960 -0.004 0.000 0.208 189 G C -0.438 174.365 174.900 -0.161 0.000 1.129 189 G CA 0.112 45.126 45.100 -0.144 0.000 0.793 189 G HN 0.519 nan 8.290 nan 0.000 0.524 190 Y N 2.163 122.505 120.300 0.070 0.000 2.404 190 Y HA 0.295 4.842 4.550 -0.006 0.000 0.344 190 Y C 0.719 176.697 175.900 0.129 0.000 0.970 190 Y CA -1.711 56.433 58.100 0.074 0.000 1.180 190 Y CB 1.372 39.877 38.460 0.074 0.000 1.138 190 Y HN 0.014 nan 8.280 nan 0.000 0.510 191 D N 1.101 121.662 120.400 0.267 0.000 2.178 191 D HA -0.192 4.446 4.640 -0.004 0.000 0.201 191 D C 1.389 177.911 176.300 0.369 0.000 0.980 191 D CA 1.375 55.538 54.000 0.272 0.000 0.842 191 D CB -0.101 40.788 40.800 0.148 0.000 0.948 191 D HN 0.607 nan 8.370 nan 0.000 0.472 192 N N 0.888 119.747 118.700 0.265 0.000 2.521 192 N HA -0.079 4.659 4.740 -0.004 0.000 0.188 192 N C 1.267 176.884 175.510 0.179 0.000 1.146 192 N CA 0.288 53.453 53.050 0.192 0.000 0.893 192 N CB -0.618 37.928 38.487 0.099 0.000 0.975 192 N HN 0.433 nan 8.380 nan 0.000 0.451 193 I N -6.025 114.686 120.570 0.235 0.000 3.966 193 I HA 0.401 4.569 4.170 -0.004 0.000 0.324 193 I C 0.886 177.145 176.117 0.237 0.000 1.517 193 I CA -0.780 60.637 61.300 0.194 0.000 1.117 193 I CB -0.233 37.854 38.000 0.145 0.000 1.190 193 I HN -0.205 nan 8.210 nan 0.000 0.466 194 F N 3.037 123.099 119.950 0.186 0.000 2.063 194 F HA -0.272 4.253 4.527 -0.004 0.000 0.298 194 F C 2.499 178.382 175.800 0.137 0.000 1.109 194 F CA 2.639 60.758 58.000 0.197 0.000 1.212 194 F CB -0.043 39.159 39.000 0.338 0.000 0.973 194 F HN 0.224 nan 8.300 nan 0.000 0.480 195 A N -0.741 122.231 122.820 0.252 0.000 1.883 195 A HA -0.193 4.125 4.320 -0.004 0.000 0.217 195 A C 2.345 179.929 177.584 0.001 0.000 1.186 195 A CA 2.163 54.262 52.037 0.103 0.000 0.624 195 A CB -1.327 17.755 19.000 0.137 0.000 0.822 195 A HN 0.452 nan 8.150 nan 0.000 0.444 196 S N -0.577 115.145 115.700 0.036 0.000 2.402 196 S HA -0.024 4.444 4.470 -0.004 0.000 0.229 196 S C 2.022 176.615 174.600 -0.012 0.000 1.021 196 S CA 0.976 59.187 58.200 0.018 0.000 0.974 196 S CB -0.521 62.705 63.200 0.043 0.000 0.800 196 S HN 0.779 nan 8.310 nan 0.000 0.484 197 G N 1.664 110.445 108.800 -0.033 0.000 2.418 197 G HA2 -0.112 3.846 3.960 -0.004 0.000 0.217 197 G HA3 -0.112 3.846 3.960 -0.004 0.000 0.217 197 G C 1.318 176.137 174.900 -0.135 0.000 1.158 197 G CA 0.475 45.537 45.100 -0.064 0.000 0.771 197 G HN 0.424 nan 8.290 nan 0.000 0.545 198 L N -0.389 120.686 121.223 -0.247 0.000 2.046 198 L HA -0.031 4.307 4.340 -0.004 0.000 0.208 198 L C 2.699 179.504 176.870 -0.109 0.000 1.077 198 L CA 0.548 55.251 54.840 -0.229 0.000 0.747 198 L CB -0.438 41.439 42.059 -0.302 0.000 0.896 198 L HN 0.219 nan 8.230 nan 0.000 0.432 199 L N 0.274 121.452 121.223 -0.073 0.000 2.131 199 L HA -0.142 4.196 4.340 -0.004 0.000 0.210 199 L C 2.529 179.387 176.870 -0.021 0.000 1.092 199 L CA 1.913 56.733 54.840 -0.033 0.000 0.759 199 L CB -0.606 41.445 42.059 -0.014 0.000 0.903 199 L HN 0.149 nan 8.230 nan 0.000 0.435 200 A N -1.598 121.210 122.820 -0.020 0.000 2.066 200 A HA 0.332 4.649 4.320 -0.004 0.000 0.218 200 A C 1.852 179.430 177.584 -0.011 0.000 1.157 200 A CA 1.137 53.174 52.037 -0.001 0.000 0.670 200 A CB -0.493 18.515 19.000 0.014 0.000 0.804 200 A HN 0.695 nan 8.150 nan 0.000 0.453 201 G N -2.972 105.807 108.800 -0.034 0.000 2.902 201 G HA2 0.320 4.278 3.960 -0.004 0.000 0.215 201 G HA3 0.320 4.278 3.960 -0.004 0.000 0.215 201 G C 0.377 175.241 174.900 -0.060 0.000 0.976 201 G CA 0.062 45.139 45.100 -0.038 0.000 0.794 201 G HN 1.212 nan 8.290 nan 0.000 0.557 202 A N 1.101 123.874 122.820 -0.080 0.000 2.466 202 A HA 0.485 4.803 4.320 -0.004 0.000 0.238 202 A C 0.959 178.473 177.584 -0.117 0.000 1.074 202 A CA 1.153 53.127 52.037 -0.104 0.000 0.774 202 A CB 0.242 19.167 19.000 -0.124 0.000 1.015 202 A HN 0.728 nan 8.150 nan 0.000 0.498 203 D N -0.222 120.109 120.400 -0.116 0.000 2.538 203 D HA 0.451 5.089 4.640 -0.004 0.000 0.231 203 D C 0.336 176.611 176.300 -0.040 0.000 1.229 203 D CA 0.548 54.496 54.000 -0.087 0.000 0.828 203 D CB -0.046 40.703 40.800 -0.085 0.000 1.035 203 D HN 0.998 nan 8.370 nan 0.000 0.495 204 G N -1.751 107.045 108.800 -0.007 0.000 2.323 204 G HA2 0.538 4.496 3.960 -0.004 0.000 0.291 204 G HA3 0.538 4.496 3.960 -0.004 0.000 0.291 204 G C -1.086 174.019 174.900 0.342 0.000 1.278 204 G CA -0.339 44.879 45.100 0.197 0.000 0.860 204 G HN 0.611 nan 8.290 nan 0.000 0.504 205 G N -1.275 107.876 108.800 0.585 0.000 2.646 205 G HA2 0.662 4.620 3.960 -0.004 0.000 0.291 205 G HA3 0.662 4.620 3.960 -0.004 0.000 0.291 205 G C -1.748 173.373 174.900 0.368 0.000 1.445 205 G CA -0.601 44.850 45.100 0.585 0.000 0.814 205 G HN 0.812 nan 8.290 nan 0.000 0.495 206 I N 0.510 121.056 120.570 -0.040 0.000 2.499 206 I HA 0.708 4.876 4.170 -0.004 0.000 0.288 206 I C 0.272 175.927 176.117 -0.771 0.000 1.048 206 I CA -0.596 60.415 61.300 -0.482 0.000 1.062 206 I CB 2.434 39.953 38.000 -0.801 0.000 1.238 206 I HN 0.817 nan 8.210 nan 0.000 0.426 207 G N 2.082 110.070 108.800 -1.354 0.000 2.720 207 G HA2 0.353 4.311 3.960 -0.004 0.000 0.295 207 G HA3 0.353 4.311 3.960 -0.004 0.000 0.295 207 G C 0.281 174.650 174.900 -0.885 0.000 1.437 207 G CA -0.016 44.333 45.100 -1.253 0.000 0.886 207 G HN 0.600 nan 8.290 nan 0.000 0.509 208 S N -0.566 114.878 115.700 -0.427 0.000 2.383 208 S HA -0.157 4.311 4.470 -0.004 0.000 0.227 208 S C 2.267 176.798 174.600 -0.115 0.000 1.026 208 S CA 2.291 60.375 58.200 -0.192 0.000 0.981 208 S CB -0.647 62.561 63.200 0.012 0.000 0.818 208 S HN 1.307 nan 8.310 nan 0.000 0.472 209 T N -1.806 112.698 114.554 -0.083 0.000 3.118 209 T HA 0.058 4.406 4.350 -0.004 0.000 0.260 209 T C 1.336 176.140 174.700 0.173 0.000 1.139 209 T CA 0.245 62.388 62.100 0.072 0.000 1.085 209 T CB -0.701 68.257 68.868 0.149 0.000 0.934 209 T HN 0.389 nan 8.240 nan 0.000 0.518 210 Y N 2.396 122.609 120.300 -0.145 0.000 2.421 210 Y HA 0.090 4.638 4.550 -0.003 0.000 0.292 210 Y C 2.316 178.204 175.900 -0.020 0.000 1.136 210 Y CA -0.653 57.372 58.100 -0.125 0.000 1.255 210 Y CB -1.197 37.141 38.460 -0.203 0.000 0.991 210 Y HN 0.364 nan 8.280 nan 0.000 0.552 211 N N 0.800 119.590 118.700 0.150 0.000 2.223 211 N HA -0.132 4.606 4.740 -0.004 0.000 0.185 211 N C 1.678 177.349 175.510 0.268 0.000 1.016 211 N CA 1.871 55.026 53.050 0.175 0.000 0.863 211 N CB -0.110 38.434 38.487 0.095 0.000 0.983 211 N HN 0.566 nan 8.380 nan 0.000 0.429 212 I N -2.684 117.998 120.570 0.186 0.000 4.181 212 I HA 0.249 4.417 4.170 -0.004 0.000 0.331 212 I C 1.125 177.242 176.117 -0.000 0.000 1.312 212 I CA 0.149 61.578 61.300 0.216 0.000 1.146 212 I CB 0.260 38.346 38.000 0.143 0.000 1.074 212 I HN -0.099 nan 8.210 nan 0.000 0.402 213 M N -0.420 119.026 119.600 -0.257 0.000 4.752 213 M HA 0.518 4.996 4.480 -0.004 0.000 0.582 213 M C 0.752 176.564 176.300 -0.813 0.000 2.135 213 M CA -0.091 54.584 55.300 -1.042 0.000 0.515 213 M CB -0.040 32.108 32.600 -0.754 0.000 1.472 213 M HN -0.057 nan 8.290 nan 0.000 0.624 214 G N 1.675 110.281 108.800 -0.323 0.000 2.450 214 G HA2 -0.231 3.727 3.960 -0.004 0.000 0.220 214 G HA3 -0.231 3.727 3.960 -0.004 0.000 0.220 214 G C 0.893 175.684 174.900 -0.182 0.000 1.130 214 G CA 1.436 46.449 45.100 -0.145 0.000 0.760 214 G HN 0.955 nan 8.290 nan 0.000 0.557 215 W N 0.938 122.201 121.300 -0.062 0.000 2.392 215 W HA 0.076 4.735 4.660 -0.001 0.000 0.279 215 W C 2.263 178.704 176.519 -0.130 0.000 1.225 215 W CA 0.564 57.856 57.345 -0.088 0.000 1.233 215 W CB -0.298 29.116 29.460 -0.077 0.000 1.122 215 W HN 0.042 nan 8.180 nan 0.000 0.561 216 R N -0.403 119.685 120.500 -0.688 0.000 2.092 216 R HA -0.144 4.194 4.340 -0.004 0.000 0.231 216 R C 2.079 178.050 176.300 -0.548 0.000 1.119 216 R CA 1.943 57.697 56.100 -0.577 0.000 0.970 216 R CB -0.930 28.883 30.300 -0.812 0.000 0.864 216 R HN 0.299 nan 8.270 nan 0.000 0.440 217 Y N 0.844 120.821 120.300 -0.540 0.000 2.242 217 Y HA -0.142 4.406 4.550 -0.004 0.000 0.291 217 Y C 2.394 178.072 175.900 -0.370 0.000 1.137 217 Y CA 1.090 58.737 58.100 -0.754 0.000 1.181 217 Y CB -0.205 37.381 38.460 -1.456 0.000 0.989 217 Y HN 0.065 nan 8.280 nan 0.000 0.527 218 Q N -0.482 119.249 119.800 -0.116 0.000 2.224 218 Q HA -0.099 4.239 4.340 -0.004 0.000 0.203 218 Q C 2.549 178.574 176.000 0.041 0.000 0.970 218 Q CA 1.102 56.911 55.803 0.010 0.000 0.865 218 Q CB -0.422 28.335 28.738 0.031 0.000 0.922 218 Q HN 0.603 nan 8.270 nan 0.000 0.445 219 G N 0.763 109.569 108.800 0.010 0.000 2.408 219 G HA2 -0.203 3.755 3.960 -0.004 0.000 0.217 219 G HA3 -0.203 3.755 3.960 -0.004 0.000 0.217 219 G C 1.376 176.298 174.900 0.037 0.000 1.150 219 G CA 0.422 45.539 45.100 0.027 0.000 0.776 219 G HN 0.223 nan 8.290 nan 0.000 0.542 220 I N 0.397 120.992 120.570 0.042 0.000 2.179 220 I HA -0.160 4.008 4.170 -0.004 0.000 0.242 220 I C 2.779 178.998 176.117 0.170 0.000 1.088 220 I CA 0.472 61.848 61.300 0.126 0.000 1.357 220 I CB -0.256 37.891 38.000 0.245 0.000 1.051 220 I HN 0.015 nan 8.210 nan 0.000 0.409 221 V N 1.144 121.194 119.914 0.226 0.000 2.282 221 V HA -0.361 3.757 4.120 -0.004 0.000 0.249 221 V C 2.538 178.687 176.094 0.091 0.000 1.057 221 V CA 2.230 64.630 62.300 0.166 0.000 1.032 221 V CB -0.742 31.190 31.823 0.182 0.000 0.645 221 V HN 0.446 nan 8.190 nan 0.000 0.447 222 K N 0.065 120.511 120.400 0.077 0.000 2.025 222 K HA -0.145 4.173 4.320 -0.004 0.000 0.207 222 K C 2.231 178.857 176.600 0.043 0.000 1.049 222 K CA 1.454 57.772 56.287 0.052 0.000 0.933 222 K CB -0.342 32.186 32.500 0.046 0.000 0.714 222 K HN 0.403 nan 8.250 nan 0.000 0.438 223 A N 1.636 124.484 122.820 0.045 0.000 1.865 223 A HA -0.157 4.160 4.320 -0.004 0.000 0.217 223 A C 2.167 179.771 177.584 0.033 0.000 1.191 223 A CA 1.521 53.579 52.037 0.035 0.000 0.623 223 A CB -0.776 18.245 19.000 0.035 0.000 0.826 223 A HN 0.337 nan 8.150 nan 0.000 0.444 224 L N -0.872 120.375 121.223 0.040 0.000 2.046 224 L HA -0.218 4.120 4.340 -0.004 0.000 0.208 224 L C 2.623 179.506 176.870 0.022 0.000 1.077 224 L CA 1.815 56.672 54.840 0.028 0.000 0.747 224 L CB -0.491 41.584 42.059 0.026 0.000 0.896 224 L HN 0.384 nan 8.230 nan 0.000 0.432 225 K N 0.065 120.480 120.400 0.026 0.000 2.147 225 K HA -0.178 4.140 4.320 -0.004 0.000 0.205 225 K C 1.704 178.315 176.600 0.017 0.000 1.049 225 K CA 1.311 57.610 56.287 0.020 0.000 0.936 225 K CB -0.022 32.493 32.500 0.024 0.000 0.722 225 K HN 0.390 nan 8.250 nan 0.000 0.446 226 E N -0.648 119.564 120.200 0.019 0.000 2.489 226 E HA 0.025 4.372 4.350 -0.004 0.000 0.193 226 E C 0.559 177.167 176.600 0.014 0.000 1.057 226 E CA 0.209 56.618 56.400 0.016 0.000 0.866 226 E CB 0.495 30.205 29.700 0.017 0.000 0.916 226 E HN 0.450 nan 8.360 nan 0.000 0.500 227 G N 2.819 111.628 108.800 0.014 0.000 2.176 227 G HA2 -0.263 3.695 3.960 -0.004 0.000 0.252 227 G HA3 -0.263 3.695 3.960 -0.004 0.000 0.252 227 G C -0.111 174.797 174.900 0.013 0.000 1.024 227 G CA 0.439 45.546 45.100 0.012 0.000 0.755 227 G HN 0.283 nan 8.290 nan 0.000 0.507 228 D N 0.130 120.539 120.400 0.015 0.000 2.564 228 D HA 0.422 5.060 4.640 -0.004 0.000 0.226 228 D C 1.767 178.076 176.300 0.016 0.000 1.149 228 D CA -0.697 53.311 54.000 0.015 0.000 0.994 228 D CB -0.417 40.393 40.800 0.016 0.000 1.029 228 D HN 0.315 nan 8.370 nan 0.000 0.517 229 I N 1.243 121.822 120.570 0.015 0.000 2.315 229 I HA -0.287 3.880 4.170 -0.004 0.000 0.248 229 I C 2.199 178.325 176.117 0.015 0.000 1.117 229 I CA 0.867 62.176 61.300 0.016 0.000 1.404 229 I CB 0.008 38.016 38.000 0.013 0.000 1.071 229 I HN 0.318 nan 8.210 nan 0.000 0.419 230 Q N 0.160 119.967 119.800 0.012 0.000 2.084 230 Q HA -0.179 4.159 4.340 -0.004 0.000 0.202 230 Q C 2.236 178.242 176.000 0.010 0.000 0.978 230 Q CA 2.143 57.953 55.803 0.010 0.000 0.844 230 Q CB -0.328 28.415 28.738 0.008 0.000 0.898 230 Q HN 0.468 nan 8.270 nan 0.000 0.426 231 T N 0.771 115.332 114.554 0.012 0.000 2.777 231 T HA -0.131 4.217 4.350 -0.004 0.000 0.266 231 T C 1.935 176.641 174.700 0.010 0.000 1.040 231 T CA 1.143 63.249 62.100 0.011 0.000 1.141 231 T CB -0.330 68.546 68.868 0.013 0.000 0.868 231 T HN 0.409 nan 8.240 nan 0.000 0.444 232 A N 1.466 124.298 122.820 0.019 0.000 1.883 232 A HA -0.203 4.115 4.320 -0.004 0.000 0.217 232 A C 2.294 179.892 177.584 0.024 0.000 1.186 232 A CA 1.674 53.729 52.037 0.030 0.000 0.624 232 A CB -0.696 18.330 19.000 0.043 0.000 0.822 232 A HN 0.542 nan 8.150 nan 0.000 0.444 233 Q N -0.862 118.950 119.800 0.020 0.000 2.084 233 Q HA -0.183 4.155 4.340 -0.004 0.000 0.202 233 Q C 2.253 178.256 176.000 0.005 0.000 0.978 233 Q CA 1.461 57.274 55.803 0.017 0.000 0.844 233 Q CB -0.199 28.548 28.738 0.015 0.000 0.898 233 Q HN 0.530 nan 8.270 nan 0.000 0.426 234 K N 1.455 121.855 120.400 -0.000 0.000 2.057 234 K HA -0.146 4.172 4.320 -0.004 0.000 0.207 234 K C 1.903 178.488 176.600 -0.027 0.000 1.049 234 K CA 1.221 57.503 56.287 -0.008 0.000 0.931 234 K CB -0.381 32.117 32.500 -0.003 0.000 0.714 234 K HN 0.225 nan 8.250 nan 0.000 0.440 235 L N 0.809 122.009 121.223 -0.039 0.000 2.017 235 L HA -0.210 4.128 4.340 -0.004 0.000 0.208 235 L C 2.881 179.675 176.870 -0.127 0.000 1.073 235 L CA 1.652 56.435 54.840 -0.095 0.000 0.745 235 L CB -0.500 41.490 42.059 -0.114 0.000 0.894 235 L HN 0.239 nan 8.230 nan 0.000 0.432 236 Q N -0.271 119.490 119.800 -0.066 0.000 2.124 236 Q HA -0.177 4.160 4.340 -0.004 0.000 0.202 236 Q C 2.058 178.044 176.000 -0.024 0.000 0.977 236 Q CA 2.339 58.123 55.803 -0.032 0.000 0.850 236 Q CB -0.304 28.462 28.738 0.048 0.000 0.901 236 Q HN 0.361 nan 8.270 nan 0.000 0.429 237 T N 0.942 115.486 114.554 -0.017 0.000 2.746 237 T HA -0.130 4.217 4.350 -0.004 0.000 0.267 237 T C 1.365 176.050 174.700 -0.024 0.000 1.039 237 T CA 1.410 63.503 62.100 -0.011 0.000 1.142 237 T CB -0.192 68.673 68.868 -0.005 0.000 0.866 237 T HN 0.321 nan 8.240 nan 0.000 0.444 238 E N 0.640 120.812 120.200 -0.046 0.000 2.077 238 E HA -0.077 4.271 4.350 -0.004 0.000 0.193 238 E C 2.587 179.142 176.600 -0.074 0.000 0.989 238 E CA 0.685 57.053 56.400 -0.054 0.000 0.800 238 E CB -0.749 28.915 29.700 -0.060 0.000 0.746 238 E HN 0.507 nan 8.360 nan 0.000 0.452 239 C N 1.085 120.309 119.300 -0.125 0.000 2.429 239 C HA -0.097 4.361 4.460 -0.004 0.000 0.277 239 C C 2.390 177.374 174.990 -0.010 0.000 1.262 239 C CA 0.655 59.603 59.018 -0.115 0.000 1.733 239 C CB -1.336 26.273 27.740 -0.218 0.000 2.010 239 C HN 0.505 nan 8.230 nan 0.000 0.483 240 N N 0.260 118.962 118.700 0.003 0.000 2.270 240 N HA -0.099 4.638 4.740 -0.004 0.000 0.181 240 N C 1.718 177.235 175.510 0.011 0.000 1.016 240 N CA 0.749 53.813 53.050 0.025 0.000 0.870 240 N CB -0.090 38.414 38.487 0.028 0.000 0.979 240 N HN 0.601 nan 8.380 nan 0.000 0.431 241 K N 0.690 121.090 120.400 0.001 0.000 2.057 241 K HA -0.073 4.245 4.320 -0.004 0.000 0.207 241 K C 1.982 178.583 176.600 0.003 0.000 1.049 241 K CA 0.890 57.178 56.287 0.002 0.000 0.931 241 K CB -0.037 32.464 32.500 0.001 0.000 0.714 241 K HN -0.001 nan 8.250 nan 0.000 0.440 242 V N 1.516 121.431 119.914 0.001 0.000 2.358 242 V HA -0.203 3.915 4.120 -0.004 0.000 0.246 242 V C 2.100 178.199 176.094 0.008 0.000 1.047 242 V CA 1.513 63.816 62.300 0.005 0.000 1.035 242 V CB -0.326 31.499 31.823 0.003 0.000 0.658 242 V HN 0.258 nan 8.190 nan 0.000 0.452 243 I N 0.036 120.619 120.570 0.021 0.000 2.315 243 I HA -0.192 3.976 4.170 -0.004 0.000 0.248 243 I C 2.224 178.338 176.117 -0.005 0.000 1.117 243 I CA 1.254 62.568 61.300 0.022 0.000 1.404 243 I CB -0.467 37.564 38.000 0.052 0.000 1.071 243 I HN 0.292 nan 8.210 nan 0.000 0.419 244 D N 0.844 121.241 120.400 -0.005 0.000 2.116 244 D HA -0.221 4.417 4.640 -0.004 0.000 0.193 244 D C 1.987 178.265 176.300 -0.037 0.000 0.998 244 D CA 1.297 55.287 54.000 -0.016 0.000 0.836 244 D CB -0.390 40.407 40.800 -0.005 0.000 0.951 244 D HN 0.173 nan 8.370 nan 0.000 0.449 245 L N 0.506 121.705 121.223 -0.039 0.000 1.994 245 L HA -0.108 4.230 4.340 -0.004 0.000 0.208 245 L C 2.149 178.934 176.870 -0.143 0.000 1.071 245 L CA 1.489 56.281 54.840 -0.080 0.000 0.745 245 L CB -0.664 41.368 42.059 -0.046 0.000 0.892 245 L HN 0.043 nan 8.230 nan 0.000 0.431 246 L N -0.976 120.192 121.223 -0.092 0.000 2.131 246 L HA -0.222 4.116 4.340 -0.004 0.000 0.210 246 L C 2.519 179.318 176.870 -0.119 0.000 1.092 246 L CA 1.265 56.045 54.840 -0.101 0.000 0.759 246 L CB -0.490 41.544 42.059 -0.042 0.000 0.903 246 L HN 0.301 nan 8.230 nan 0.000 0.435 247 I N -0.345 120.169 120.570 -0.092 0.000 2.315 247 I HA -0.271 3.897 4.170 -0.004 0.000 0.248 247 I C 2.502 178.557 176.117 -0.102 0.000 1.117 247 I CA 1.269 62.518 61.300 -0.085 0.000 1.404 247 I CB -0.188 37.779 38.000 -0.055 0.000 1.071 247 I HN 0.211 nan 8.210 nan 0.000 0.419 248 K N 0.248 120.566 120.400 -0.137 0.000 2.025 248 K HA -0.156 4.162 4.320 -0.004 0.000 0.207 248 K C 2.126 178.546 176.600 -0.301 0.000 1.049 248 K CA 2.069 58.258 56.287 -0.164 0.000 0.933 248 K CB -0.366 32.037 32.500 -0.163 0.000 0.714 248 K HN 0.450 nan 8.250 nan 0.000 0.438 249 T N -1.999 112.270 114.554 -0.475 0.000 3.023 249 T HA 0.118 4.466 4.350 -0.004 0.000 0.266 249 T C 0.859 175.454 174.700 -0.174 0.000 1.093 249 T CA 0.398 62.201 62.100 -0.497 0.000 1.129 249 T CB -0.030 68.560 68.868 -0.464 0.000 0.899 249 T HN 0.336 nan 8.240 nan 0.000 0.491 250 G N -0.098 108.615 108.800 -0.145 0.000 3.209 250 G HA2 -0.036 3.922 3.960 -0.004 0.000 0.686 250 G HA3 -0.036 3.922 3.960 -0.004 0.000 0.686 250 G C 0.170 174.976 174.900 -0.155 0.000 1.065 250 G CA -0.497 44.531 45.100 -0.119 0.000 0.812 250 G HN 0.257 nan 8.290 nan 0.000 0.573 251 V N 3.221 123.000 119.914 -0.224 0.000 2.283 251 V HA -0.019 4.099 4.120 -0.004 0.000 0.243 251 V C 2.665 178.732 176.094 -0.044 0.000 1.039 251 V CA 2.585 64.790 62.300 -0.157 0.000 1.016 251 V CB -0.814 30.904 31.823 -0.176 0.000 0.650 251 V HN 0.694 nan 8.190 nan 0.000 0.449 252 F N 1.644 121.508 119.950 -0.145 0.000 2.102 252 F HA -0.131 4.395 4.527 -0.003 0.000 0.298 252 F C 2.633 178.332 175.800 -0.169 0.000 1.105 252 F CA 1.649 59.540 58.000 -0.182 0.000 1.239 252 F CB -1.294 37.530 39.000 -0.292 0.000 0.991 252 F HN 0.220 nan 8.300 nan 0.000 0.474 253 R N 0.405 120.892 120.500 -0.021 0.000 2.115 253 R HA 0.011 4.349 4.340 -0.004 0.000 0.230 253 R C 2.377 178.673 176.300 -0.006 0.000 1.111 253 R CA 1.405 57.488 56.100 -0.028 0.000 0.976 253 R CB -1.480 28.794 30.300 -0.044 0.000 0.870 253 R HN 0.291 nan 8.270 nan 0.000 0.445 254 G N 1.959 110.749 108.800 -0.018 0.000 2.402 254 G HA2 -0.161 3.797 3.960 -0.004 0.000 0.216 254 G HA3 -0.161 3.797 3.960 -0.004 0.000 0.216 254 G C 1.550 176.466 174.900 0.026 0.000 1.162 254 G CA 0.549 45.645 45.100 -0.007 0.000 0.777 254 G HN 0.168 nan 8.290 nan 0.000 0.539 255 L N -0.016 121.225 121.223 0.031 0.000 2.017 255 L HA -0.067 4.271 4.340 -0.004 0.000 0.208 255 L C 2.969 179.851 176.870 0.021 0.000 1.073 255 L CA 1.372 56.236 54.840 0.039 0.000 0.745 255 L CB -0.295 41.795 42.059 0.052 0.000 0.894 255 L HN 0.157 nan 8.230 nan 0.000 0.432 256 K N -0.751 119.651 120.400 0.004 0.000 2.103 256 K HA -0.146 4.172 4.320 -0.004 0.000 0.207 256 K C 2.050 178.644 176.600 -0.010 0.000 1.048 256 K CA 1.784 58.057 56.287 -0.023 0.000 0.930 256 K CB -0.243 32.235 32.500 -0.037 0.000 0.716 256 K HN 0.314 nan 8.250 nan 0.000 0.444 257 T N 0.831 115.394 114.554 0.014 0.000 2.812 257 T HA -0.082 4.266 4.350 -0.004 0.000 0.264 257 T C 2.011 176.787 174.700 0.126 0.000 1.042 257 T CA 1.012 63.132 62.100 0.034 0.000 1.140 257 T CB -0.126 68.794 68.868 0.087 0.000 0.870 257 T HN -0.063 nan 8.240 nan 0.000 0.445 258 V N 1.760 121.762 119.914 0.147 0.000 2.287 258 V HA -0.154 3.964 4.120 -0.004 0.000 0.248 258 V C 2.465 178.616 176.094 0.095 0.000 1.053 258 V CA 1.573 63.980 62.300 0.179 0.000 1.027 258 V CB -0.721 31.176 31.823 0.123 0.000 0.646 258 V HN 0.433 nan 8.190 nan 0.000 0.447 259 L N -0.660 120.565 121.223 0.003 0.000 2.201 259 L HA -0.184 4.153 4.340 -0.004 0.000 0.212 259 L C 2.565 179.361 176.870 -0.124 0.000 1.105 259 L CA 1.610 56.378 54.840 -0.120 0.000 0.775 259 L CB -0.815 41.156 42.059 -0.146 0.000 0.913 259 L HN 0.508 nan 8.230 nan 0.000 0.440 260 H N -0.349 118.609 119.070 -0.186 0.000 2.353 260 H HA -0.214 4.340 4.556 -0.003 0.000 0.300 260 H C 1.903 177.075 175.328 -0.260 0.000 1.090 260 H CA 1.980 57.863 56.048 -0.276 0.000 1.327 260 H CB 0.062 29.578 29.762 -0.411 0.000 1.383 260 H HN 0.294 nan 8.280 nan 0.000 0.508 261 Y N 0.114 120.348 120.300 -0.110 0.000 2.561 261 Y HA 0.007 4.554 4.550 -0.004 0.000 0.291 261 Y C 2.331 178.159 175.900 -0.119 0.000 1.141 261 Y CA 0.465 58.482 58.100 -0.138 0.000 1.303 261 Y CB -0.022 38.431 38.460 -0.011 0.000 1.015 261 Y HN 0.196 nan 8.280 nan 0.000 0.547 262 M N -0.461 119.129 119.600 -0.017 0.000 2.494 262 M HA 0.022 4.500 4.480 -0.004 0.000 0.232 262 M C -0.325 175.892 176.300 -0.138 0.000 1.137 262 M CA 0.529 55.790 55.300 -0.064 0.000 1.012 262 M CB 0.239 32.750 32.600 -0.149 0.000 1.567 262 M HN 0.080 nan 8.290 nan 0.000 0.486 263 D N -0.483 119.814 120.400 -0.172 0.000 2.907 263 D HA -0.138 4.500 4.640 -0.004 0.000 0.226 263 D C 0.665 176.869 176.300 -0.160 0.000 1.141 263 D CA 0.364 54.268 54.000 -0.159 0.000 0.779 263 D CB -1.486 39.264 40.800 -0.084 0.000 1.095 263 D HN 0.244 nan 8.370 nan 0.000 0.430 264 V N -1.060 118.718 119.914 -0.226 0.000 2.627 264 V HA 0.047 4.164 4.120 -0.004 0.000 0.239 264 V C 1.203 177.214 176.094 -0.139 0.000 1.077 264 V CA 0.504 62.670 62.300 -0.223 0.000 1.103 264 V CB 0.678 32.249 31.823 -0.421 0.000 0.802 264 V HN 0.075 nan 8.190 nan 0.000 0.482 265 V N 1.096 120.938 119.914 -0.120 0.000 2.350 265 V HA 0.273 4.391 4.120 -0.004 0.000 0.276 265 V C 1.195 177.316 176.094 0.045 0.000 1.028 265 V CA 0.238 62.505 62.300 -0.054 0.000 0.860 265 V CB 1.184 32.970 31.823 -0.063 0.000 0.990 265 V HN 0.362 nan 8.190 nan 0.000 0.453 266 S N 3.801 119.521 115.700 0.033 0.000 2.356 266 S HA -0.019 4.449 4.470 -0.004 0.000 0.223 266 S C 0.583 175.237 174.600 0.090 0.000 1.032 266 S CA 0.962 59.215 58.200 0.088 0.000 1.005 266 S CB 0.154 63.371 63.200 0.028 0.000 0.867 266 S HN 0.546 nan 8.310 nan 0.000 0.449 267 V N 3.202 123.110 119.914 -0.011 0.000 2.447 267 V HA 0.306 4.424 4.120 -0.004 0.000 0.292 267 V C -2.463 173.578 176.094 -0.089 0.000 1.021 267 V CA -1.496 60.750 62.300 -0.089 0.000 0.850 267 V CB 1.931 33.736 31.823 -0.028 0.000 1.005 267 V HN 0.121 nan 8.190 nan 0.000 0.426 268 P HA 0.256 nan 4.420 nan 0.000 0.228 268 P C -0.224 177.054 177.300 -0.036 0.000 1.764 268 P CA -0.053 62.984 63.100 -0.105 0.000 0.929 268 P CB 0.262 31.863 31.700 -0.166 0.000 1.675 269 L N -0.017 121.219 121.223 0.021 0.000 2.357 269 L HA 0.327 4.664 4.340 -0.004 0.000 0.273 269 L C 0.846 177.822 176.870 0.176 0.000 1.080 269 L CA -0.662 54.226 54.840 0.079 0.000 0.803 269 L CB 1.007 43.118 42.059 0.086 0.000 1.174 269 L HN 0.075 nan 8.230 nan 0.000 0.443 270 C N 1.483 120.868 119.300 0.143 0.000 2.347 270 C HA 0.410 4.868 4.460 -0.004 0.000 0.366 270 C C 0.757 175.864 174.990 0.195 0.000 1.241 270 C CA -0.796 58.343 59.018 0.201 0.000 2.360 270 C CB 1.093 28.783 27.740 -0.085 0.000 2.290 270 C HN 0.728 nan 8.230 nan 0.000 0.587 271 R N 1.212 121.804 120.500 0.154 0.000 2.441 271 R HA 0.180 4.518 4.340 -0.004 0.000 0.284 271 R C -0.097 176.292 176.300 0.148 0.000 1.070 271 R CA -0.385 55.686 56.100 -0.047 0.000 1.047 271 R CB 0.493 30.627 30.300 -0.277 0.000 1.016 271 R HN 0.546 nan 8.270 nan 0.000 0.477 272 K N 3.335 123.756 120.400 0.036 0.000 2.489 272 K HA 0.007 4.325 4.320 -0.004 0.000 0.278 272 K C -1.529 175.068 176.600 -0.005 0.000 1.000 272 K CA -0.804 55.502 56.287 0.032 0.000 1.012 272 K CB 0.435 32.932 32.500 -0.005 0.000 0.903 272 K HN 0.480 nan 8.250 nan 0.000 0.485 273 P HA 0.086 nan 4.420 nan 0.000 0.257 273 P C -0.231 177.033 177.300 -0.059 0.000 1.281 273 P CA -0.158 62.897 63.100 -0.076 0.000 0.826 273 P CB 0.185 31.813 31.700 -0.120 0.000 1.237 274 F N 1.491 121.462 119.950 0.035 0.000 2.607 274 F HA 0.293 4.818 4.527 -0.004 0.000 0.374 274 F C 1.848 177.667 175.800 0.032 0.000 1.104 274 F CA 0.593 58.619 58.000 0.044 0.000 1.296 274 F CB 0.070 39.118 39.000 0.080 0.000 1.085 274 F HN -0.069 nan 8.300 nan 0.000 0.584 275 G N 3.148 112.086 108.800 0.229 0.000 2.537 275 G HA2 0.602 4.560 3.960 -0.004 0.000 0.297 275 G HA3 0.602 4.560 3.960 -0.004 0.000 0.297 275 G C -2.615 172.364 174.900 0.131 0.000 1.310 275 G CA -1.273 43.910 45.100 0.139 0.000 1.027 275 G HN 0.420 nan 8.290 nan 0.000 0.505 276 P HA 0.280 nan 4.420 nan 0.000 0.276 276 P C -0.131 177.221 177.300 0.086 0.000 1.252 276 P CA -0.455 62.688 63.100 0.072 0.000 0.802 276 P CB 1.134 32.865 31.700 0.052 0.000 1.035 277 V N 1.801 121.764 119.914 0.083 0.000 2.673 277 V HA -0.043 4.075 4.120 -0.004 0.000 0.303 277 V C 1.107 177.295 176.094 0.155 0.000 1.046 277 V CA 0.262 62.639 62.300 0.128 0.000 1.126 277 V CB -0.277 31.622 31.823 0.126 0.000 0.934 277 V HN 0.617 nan 8.190 nan 0.000 0.487 278 D N 3.810 124.347 120.400 0.228 0.000 2.487 278 D HA -0.027 4.611 4.640 -0.004 0.000 0.243 278 D C 1.211 177.565 176.300 0.091 0.000 1.154 278 D CA 0.294 54.374 54.000 0.133 0.000 0.876 278 D CB 0.896 41.750 40.800 0.090 0.000 1.161 278 D HN 0.680 nan 8.370 nan 0.000 0.478 279 E N 2.733 122.952 120.200 0.031 0.000 2.265 279 E HA -0.221 4.127 4.350 -0.004 0.000 0.196 279 E C 1.823 178.416 176.600 -0.012 0.000 0.996 279 E CA 0.699 57.119 56.400 0.034 0.000 0.832 279 E CB 0.074 29.786 29.700 0.020 0.000 0.756 279 E HN 0.599 nan 8.360 nan 0.000 0.491 280 K N 0.289 120.611 120.400 -0.130 0.000 2.281 280 K HA -0.184 4.134 4.320 -0.004 0.000 0.203 280 K C 1.017 177.501 176.600 -0.194 0.000 1.046 280 K CA 1.316 57.474 56.287 -0.216 0.000 0.938 280 K CB -0.203 32.083 32.500 -0.358 0.000 0.737 280 K HN 0.171 nan 8.250 nan 0.000 0.458 281 Y N 1.322 121.643 120.300 0.034 0.000 2.511 281 Y HA 0.181 4.729 4.550 -0.004 0.000 0.279 281 Y C 1.825 177.753 175.900 0.047 0.000 1.157 281 Y CA -0.140 57.982 58.100 0.037 0.000 1.300 281 Y CB -0.002 38.483 38.460 0.042 0.000 1.052 281 Y HN -0.063 nan 8.280 nan 0.000 0.529 282 L N 0.205 121.533 121.223 0.175 0.000 2.056 282 L HA -0.132 4.206 4.340 -0.004 0.000 0.207 282 L C -0.379 176.508 176.870 0.029 0.000 1.078 282 L CA 1.115 56.051 54.840 0.161 0.000 0.749 282 L CB -1.666 40.501 42.059 0.181 0.000 0.901 282 L HN 0.137 nan 8.230 nan 0.000 0.433 283 P HA -0.189 nan 4.420 nan 0.000 0.215 283 P C 1.263 178.543 177.300 -0.033 0.000 1.157 283 P CA 1.426 64.502 63.100 -0.039 0.000 0.874 283 P CB 0.044 31.735 31.700 -0.013 0.000 0.790 284 E N -0.803 119.416 120.200 0.032 0.000 2.106 284 E HA -0.094 4.254 4.350 -0.004 0.000 0.192 284 E C 2.039 178.659 176.600 0.033 0.000 0.984 284 E CA 0.782 57.208 56.400 0.044 0.000 0.806 284 E CB -0.588 29.171 29.700 0.099 0.000 0.750 284 E HN 0.236 nan 8.360 nan 0.000 0.458 285 L N 0.956 122.214 121.223 0.059 0.000 2.109 285 L HA -0.150 4.187 4.340 -0.004 0.000 0.207 285 L C 2.255 179.129 176.870 0.005 0.000 1.086 285 L CA 1.094 55.985 54.840 0.084 0.000 0.760 285 L CB -0.231 41.938 42.059 0.184 0.000 0.910 285 L HN 0.032 nan 8.230 nan 0.000 0.437 286 K N 0.297 120.550 120.400 -0.244 0.000 2.032 286 K HA -0.169 4.149 4.320 -0.004 0.000 0.209 286 K C 2.240 178.724 176.600 -0.193 0.000 1.048 286 K CA 1.511 57.483 56.287 -0.525 0.000 0.927 286 K CB -0.358 31.701 32.500 -0.734 0.000 0.712 286 K HN 0.274 nan 8.250 nan 0.000 0.441 287 A N 1.406 124.161 122.820 -0.108 0.000 1.933 287 A HA -0.145 4.173 4.320 -0.004 0.000 0.218 287 A C 2.128 179.713 177.584 0.001 0.000 1.175 287 A CA 1.178 53.189 52.037 -0.043 0.000 0.628 287 A CB -0.490 18.496 19.000 -0.023 0.000 0.814 287 A HN 0.247 nan 8.150 nan 0.000 0.444 288 L N -0.234 121.000 121.223 0.019 0.000 2.056 288 L HA -0.000 4.337 4.340 -0.004 0.000 0.207 288 L C 2.629 179.548 176.870 0.082 0.000 1.078 288 L CA 2.146 57.017 54.840 0.053 0.000 0.749 288 L CB -0.894 41.200 42.059 0.057 0.000 0.901 288 L HN 0.326 nan 8.230 nan 0.000 0.433 289 A N -0.937 121.936 122.820 0.088 0.000 1.908 289 A HA -0.286 4.032 4.320 -0.004 0.000 0.218 289 A C 2.198 179.845 177.584 0.104 0.000 1.181 289 A CA 2.029 54.141 52.037 0.124 0.000 0.627 289 A CB -0.630 18.469 19.000 0.165 0.000 0.818 289 A HN 0.678 nan 8.150 nan 0.000 0.445 290 Q N -1.100 118.733 119.800 0.056 0.000 2.084 290 Q HA -0.234 4.104 4.340 -0.004 0.000 0.202 290 Q C 2.406 178.442 176.000 0.060 0.000 0.978 290 Q CA 1.611 57.441 55.803 0.044 0.000 0.844 290 Q CB -0.213 28.530 28.738 0.008 0.000 0.898 290 Q HN 0.859 nan 8.270 nan 0.000 0.426 291 Q N 0.853 120.692 119.800 0.065 0.000 2.020 291 Q HA -0.183 4.154 4.340 -0.004 0.000 0.202 291 Q C 2.113 178.187 176.000 0.123 0.000 0.982 291 Q CA 1.146 56.995 55.803 0.076 0.000 0.838 291 Q CB -0.078 28.702 28.738 0.070 0.000 0.899 291 Q HN 0.397 nan 8.270 nan 0.000 0.423 292 L N 0.075 121.404 121.223 0.176 0.000 2.083 292 L HA -0.211 4.127 4.340 -0.004 0.000 0.209 292 L C 2.684 179.703 176.870 0.248 0.000 1.083 292 L CA 1.073 56.098 54.840 0.308 0.000 0.752 292 L CB -0.327 41.949 42.059 0.363 0.000 0.899 292 L HN 0.374 nan 8.230 nan 0.000 0.433 293 M N -1.004 118.698 119.600 0.170 0.000 2.175 293 M HA -0.236 4.242 4.480 -0.004 0.000 0.264 293 M C 2.334 178.648 176.300 0.023 0.000 1.063 293 M CA 1.604 56.964 55.300 0.101 0.000 1.119 293 M CB -0.268 32.393 32.600 0.101 0.000 1.377 293 M HN 0.207 nan 8.290 nan 0.000 0.415 294 Q N 0.797 120.617 119.800 0.032 0.000 2.079 294 Q HA -0.185 4.153 4.340 -0.004 0.000 0.200 294 Q C 1.778 177.762 176.000 -0.026 0.000 0.974 294 Q CA 1.742 57.546 55.803 0.002 0.000 0.840 294 Q CB -0.034 28.713 28.738 0.015 0.000 0.898 294 Q HN 0.525 nan 8.270 nan 0.000 0.430 295 E N -0.336 119.868 120.200 0.007 0.000 2.047 295 E HA -0.133 4.215 4.350 -0.004 0.000 0.191 295 E C 1.004 177.465 176.600 -0.232 0.000 0.987 295 E CA 0.806 57.199 56.400 -0.012 0.000 0.799 295 E CB -0.101 29.698 29.700 0.165 0.000 0.752 295 E HN 0.332 nan 8.360 nan 0.000 0.449 296 R N 0.000 120.256 120.500 -0.407 0.000 2.786 296 R HA 0.000 4.338 4.340 -0.004 0.000 0.208 296 R CA 0.000 55.587 56.100 -0.855 0.000 0.921 296 R CB 0.000 29.835 30.300 -0.775 0.000 0.687 296 R HN 0.000 nan 8.270 nan 0.000 0.535