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 1i24_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSRVMVIGGD GYCGWATALH LSKKNYEVCI VDNLVRRLFD HQLGLESLTP DATA SEQUENCE IASIHDRISR WKALTGKSIE LYVGDICDFE FLAESFKSFE PDSVVHFGEQ DATA SEQUENCE RSAPYSMIDR SRAVYTQHNN VIGTLNVLFA IKEFGEECHL VKLGTMGEYG DATA SEQUENCE TPNIDIEEGY ITITHNGRTD TLPYPKQASS FYHLSKVHDS HNIAFTCKAW DATA SEQUENCE GIRATDLNQG VVYGVKTDET EMHEELRNRL DYDAVFGTAL NRFCVQAAVG DATA SEQUENCE HPLTVYGKGG QTRGYLDIRD TVQCVEIAIA NPAKAGEFRV FNQFTEQFSV DATA SEQUENCE NELASLVTKA GSKLGLDVKK MTVPNPRVEA EEHYYNAKHT KLMELGLEPH DATA SEQUENCE YLSDSLLDSL LNFAVQFKDR VDTKQIMPSV SWKKIGVKTK SMT 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.883 174.900 -0.028 0.000 0.946 1 G CA 0.000 45.061 45.100 -0.065 0.000 0.502 2 S N -0.734 114.950 115.700 -0.027 0.000 2.552 2 S HA 0.319 4.789 4.470 -0.000 0.000 0.289 2 S C 0.538 175.266 174.600 0.213 0.000 1.304 2 S CA 0.060 58.325 58.200 0.109 0.000 1.063 2 S CB 0.051 63.384 63.200 0.221 0.000 0.848 2 S HN 0.469 nan 8.310 nan 0.000 0.499 3 R N 2.889 123.471 120.500 0.136 0.000 2.294 3 R HA 0.546 4.886 4.340 -0.000 0.000 0.319 3 R C -1.256 175.210 176.300 0.276 0.000 0.984 3 R CA -0.678 55.505 56.100 0.138 0.000 0.861 3 R CB 1.394 31.561 30.300 -0.222 0.000 1.104 3 R HN 0.357 nan 8.270 nan 0.000 0.451 4 V N 4.360 124.512 119.914 0.397 0.000 2.531 4 V HA 0.326 4.446 4.120 -0.000 0.000 0.301 4 V C -0.164 176.018 176.094 0.147 0.000 1.034 4 V CA -0.779 61.655 62.300 0.223 0.000 0.865 4 V CB 1.768 33.612 31.823 0.034 0.000 0.995 4 V HN 0.763 nan 8.190 nan 0.000 0.424 5 M N 5.672 125.301 119.600 0.048 0.000 2.080 5 M HA 0.525 5.005 4.480 -0.000 0.000 0.350 5 M C -1.282 174.987 176.300 -0.052 0.000 1.173 5 M CA -0.340 54.863 55.300 -0.162 0.000 1.052 5 M CB 1.141 33.653 32.600 -0.146 0.000 1.577 5 M HN 0.465 nan 8.290 nan 0.000 0.455 6 V N 7.706 127.599 119.914 -0.035 0.000 2.288 6 V HA 0.310 4.430 4.120 -0.000 0.000 0.266 6 V C 0.209 176.385 176.094 0.136 0.000 1.048 6 V CA -0.463 61.895 62.300 0.096 0.000 0.842 6 V CB 0.243 32.132 31.823 0.110 0.000 1.064 6 V HN 0.786 nan 8.190 nan 0.000 0.472 7 I N 4.099 124.773 120.570 0.173 0.000 2.496 7 I HA 0.432 4.602 4.170 -0.000 0.000 0.285 7 I C 1.390 177.696 176.117 0.315 0.000 1.080 7 I CA 0.630 62.050 61.300 0.200 0.000 1.404 7 I CB 0.815 38.907 38.000 0.153 0.000 1.403 7 I HN 0.819 nan 8.210 nan 0.000 0.539 8 G N 4.299 113.235 108.800 0.227 0.000 2.136 8 G HA2 -0.225 3.734 3.960 -0.000 0.000 0.242 8 G HA3 -0.225 3.734 3.960 -0.000 0.000 0.242 8 G C 0.945 175.901 174.900 0.093 0.000 0.989 8 G CA 0.123 45.335 45.100 0.186 0.000 0.682 8 G HN 0.980 nan 8.290 nan 0.000 0.522 9 G N -0.156 108.702 108.800 0.097 0.000 2.586 9 G HA2 0.120 4.080 3.960 -0.000 0.000 0.215 9 G HA3 0.120 4.080 3.960 -0.000 0.000 0.215 9 G C 1.019 175.978 174.900 0.098 0.000 1.128 9 G CA 1.424 46.562 45.100 0.064 0.000 0.774 9 G HN 0.595 nan 8.290 nan 0.000 0.543 10 D N -0.277 120.132 120.400 0.016 0.000 2.350 10 D HA 0.177 4.817 4.640 -0.000 0.000 0.213 10 D C 1.686 177.940 176.300 -0.077 0.000 1.031 10 D CA 0.446 54.403 54.000 -0.071 0.000 0.861 10 D CB -0.024 40.691 40.800 -0.142 0.000 0.926 10 D HN 0.196 nan 8.370 nan 0.000 0.520 11 G N -1.017 107.753 108.800 -0.050 0.000 2.563 11 G HA2 0.062 4.022 3.960 -0.000 0.000 0.283 11 G HA3 0.062 4.022 3.960 -0.000 0.000 0.283 11 G C 0.412 175.312 174.900 0.001 0.000 1.309 11 G CA -0.324 44.745 45.100 -0.053 0.000 1.022 11 G HN 0.165 nan 8.290 nan 0.000 0.501 12 Y N -0.503 119.717 120.300 -0.133 0.000 2.070 12 Y HA -0.212 4.338 4.550 -0.000 0.000 0.280 12 Y C 2.783 178.580 175.900 -0.172 0.000 1.148 12 Y CA 2.042 60.075 58.100 -0.111 0.000 1.125 12 Y CB -0.666 37.738 38.460 -0.093 0.000 0.975 12 Y HN 0.309 nan 8.280 nan 0.000 0.492 13 C N 0.251 119.346 119.300 -0.341 0.000 2.457 13 C HA 0.047 4.507 4.460 -0.000 0.000 0.278 13 C C 2.966 177.409 174.990 -0.913 0.000 1.309 13 C CA 1.011 59.666 59.018 -0.605 0.000 1.735 13 C CB -1.646 25.854 27.740 -0.401 0.000 1.992 13 C HN 0.812 nan 8.230 nan 0.000 0.493 14 G N -0.809 107.364 108.800 -1.046 0.000 2.408 14 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.217 14 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.217 14 G C 1.605 176.283 174.900 -0.370 0.000 1.150 14 G CA 0.510 45.003 45.100 -1.012 0.000 0.776 14 G HN 0.720 nan 8.290 nan 0.000 0.542 15 W N 1.588 122.661 121.300 -0.378 0.000 2.379 15 W HA -0.024 4.636 4.660 -0.000 0.000 0.307 15 W C 2.520 178.867 176.519 -0.285 0.000 1.200 15 W CA 1.360 58.540 57.345 -0.275 0.000 1.297 15 W CB -0.092 29.243 29.460 -0.209 0.000 1.140 15 W HN 0.309 nan 8.180 nan 0.000 0.507 16 A N 0.683 123.245 122.820 -0.430 0.000 1.908 16 A HA -0.213 4.107 4.320 -0.000 0.000 0.218 16 A C 1.888 179.210 177.584 -0.436 0.000 1.181 16 A CA 2.542 54.281 52.037 -0.496 0.000 0.627 16 A CB -1.317 17.450 19.000 -0.388 0.000 0.818 16 A HN 0.319 nan 8.150 nan 0.000 0.445 17 T N 0.117 114.459 114.554 -0.354 0.000 2.777 17 T HA 0.035 4.385 4.350 -0.000 0.000 0.266 17 T C 2.239 176.822 174.700 -0.194 0.000 1.040 17 T CA 1.453 63.445 62.100 -0.179 0.000 1.141 17 T CB -0.426 68.427 68.868 -0.025 0.000 0.868 17 T HN 0.597 nan 8.240 nan 0.000 0.444 18 A N 1.355 123.997 122.820 -0.296 0.000 1.877 18 A HA -0.002 4.318 4.320 -0.000 0.000 0.216 18 A C 2.308 179.599 177.584 -0.489 0.000 1.186 18 A CA 1.216 53.069 52.037 -0.306 0.000 0.620 18 A CB -0.860 17.978 19.000 -0.270 0.000 0.822 18 A HN 0.463 nan 8.150 nan 0.000 0.443 19 L N -1.684 119.041 121.223 -0.830 0.000 2.056 19 L HA -0.194 4.146 4.340 -0.000 0.000 0.207 19 L C 2.678 179.224 176.870 -0.541 0.000 1.078 19 L CA 1.820 56.021 54.840 -1.066 0.000 0.749 19 L CB -0.706 40.536 42.059 -1.362 0.000 0.901 19 L HN 0.634 nan 8.230 nan 0.000 0.433 20 H N 0.448 119.274 119.070 -0.407 0.000 2.321 20 H HA -0.144 4.412 4.556 -0.000 0.000 0.300 20 H C 2.173 177.469 175.328 -0.052 0.000 1.087 20 H CA 1.676 57.614 56.048 -0.183 0.000 1.319 20 H CB -0.069 29.599 29.762 -0.156 0.000 1.379 20 H HN 0.136 nan 8.280 nan 0.000 0.501 21 L N -0.872 120.279 121.223 -0.120 0.000 2.046 21 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 21 L C 2.770 179.703 176.870 0.105 0.000 1.077 21 L CA 1.418 56.232 54.840 -0.044 0.000 0.747 21 L CB -0.666 41.322 42.059 -0.119 0.000 0.896 21 L HN 0.310 nan 8.230 nan 0.000 0.432 22 S N -0.137 115.586 115.700 0.037 0.000 2.368 22 S HA -0.215 4.255 4.470 -0.000 0.000 0.225 22 S C 2.183 176.933 174.600 0.251 0.000 1.030 22 S CA 1.322 59.630 58.200 0.180 0.000 0.999 22 S CB -0.128 63.202 63.200 0.216 0.000 0.844 22 S HN 0.226 nan 8.310 nan 0.000 0.459 23 K N 0.920 121.467 120.400 0.245 0.000 2.103 23 K HA -0.051 4.269 4.320 -0.000 0.000 0.207 23 K C 1.196 177.837 176.600 0.068 0.000 1.048 23 K CA 1.081 57.512 56.287 0.240 0.000 0.930 23 K CB -0.213 32.425 32.500 0.230 0.000 0.716 23 K HN 0.216 nan 8.250 nan 0.000 0.444 24 K N 1.550 121.942 120.400 -0.013 0.000 2.569 24 K HA 0.010 4.330 4.320 -0.000 0.000 0.193 24 K C 0.041 176.613 176.600 -0.047 0.000 1.026 24 K CA 0.058 56.330 56.287 -0.025 0.000 1.093 24 K CB -0.315 32.165 32.500 -0.032 0.000 0.849 24 K HN 0.241 nan 8.250 nan 0.000 0.509 25 N N -0.302 118.398 118.700 0.000 0.000 2.882 25 N HA -0.204 4.536 4.740 -0.000 0.000 0.249 25 N C -0.772 174.660 175.510 -0.129 0.000 1.079 25 N CA 0.673 53.687 53.050 -0.060 0.000 0.800 25 N CB -1.772 36.652 38.487 -0.105 0.000 1.124 25 N HN 0.269 nan 8.380 nan 0.000 0.557 26 Y N 1.040 121.357 120.300 0.028 0.000 2.307 26 Y HA 0.316 4.866 4.550 -0.000 0.000 0.324 26 Y C 1.229 177.179 175.900 0.084 0.000 1.238 26 Y CA -0.338 57.792 58.100 0.049 0.000 1.280 26 Y CB 0.689 39.179 38.460 0.049 0.000 1.248 26 Y HN -0.040 nan 8.280 nan 0.000 0.508 27 E N 1.483 121.836 120.200 0.255 0.000 2.229 27 E HA 0.464 4.814 4.350 -0.000 0.000 0.283 27 E C -1.624 175.218 176.600 0.403 0.000 1.030 27 E CA -0.221 56.334 56.400 0.257 0.000 0.836 27 E CB 0.578 30.375 29.700 0.163 0.000 1.068 27 E HN 0.385 nan 8.360 nan 0.000 0.401 28 V N 4.839 124.949 119.914 0.326 0.000 2.680 28 V HA 0.496 4.616 4.120 -0.000 0.000 0.309 28 V C -0.239 175.853 176.094 -0.004 0.000 1.052 28 V CA -0.911 61.498 62.300 0.182 0.000 0.908 28 V CB 1.344 33.214 31.823 0.079 0.000 1.001 28 V HN 1.012 nan 8.190 nan 0.000 0.431 29 C N 3.721 122.790 119.300 -0.384 0.000 2.779 29 C HA 0.858 5.318 4.460 -0.000 0.000 0.314 29 C C -0.659 174.206 174.990 -0.207 0.000 1.231 29 C CA -0.890 57.883 59.018 -0.408 0.000 1.652 29 C CB 0.914 28.176 27.740 -0.796 0.000 2.198 29 C HN 0.782 nan 8.230 nan 0.000 0.483 30 I N 2.057 122.586 120.570 -0.069 0.000 2.433 30 I HA 0.549 4.719 4.170 -0.000 0.000 0.292 30 I C -0.686 175.487 176.117 0.094 0.000 1.001 30 I CA -0.577 60.731 61.300 0.014 0.000 1.119 30 I CB 2.026 40.049 38.000 0.039 0.000 1.289 30 I HN 0.568 nan 8.210 nan 0.000 0.438 31 V N 5.373 125.355 119.914 0.114 0.000 2.378 31 V HA 0.528 4.648 4.120 -0.000 0.000 0.288 31 V C -0.691 175.508 176.094 0.174 0.000 1.016 31 V CA -0.343 62.078 62.300 0.203 0.000 0.840 31 V CB 1.629 33.538 31.823 0.144 0.000 0.994 31 V HN 0.683 nan 8.190 nan 0.000 0.431 32 D N 3.188 123.681 120.400 0.156 0.000 2.769 32 D HA 0.174 4.814 4.640 -0.000 0.000 0.219 32 D C -0.091 176.210 176.300 0.002 0.000 1.245 32 D CA -0.353 53.689 54.000 0.070 0.000 0.801 32 D CB 2.139 42.952 40.800 0.023 0.000 1.598 32 D HN 0.513 nan 8.370 nan 0.000 0.485 33 N N 3.454 122.131 118.700 -0.038 0.000 2.280 33 N HA 0.047 4.787 4.740 -0.000 0.000 0.192 33 N C 1.118 176.563 175.510 -0.108 0.000 1.109 33 N CA 0.085 53.074 53.050 -0.102 0.000 0.855 33 N CB -0.244 38.178 38.487 -0.108 0.000 0.974 33 N HN 0.622 nan 8.380 nan 0.000 0.482 34 L N -1.138 120.020 121.223 -0.109 0.000 4.232 34 L HA -0.222 4.118 4.340 -0.000 0.000 0.415 34 L C 1.106 177.850 176.870 -0.211 0.000 1.168 34 L CA 0.308 55.064 54.840 -0.141 0.000 0.966 34 L CB -2.100 39.896 42.059 -0.106 0.000 2.052 34 L HN 0.097 nan 8.230 nan 0.000 0.887 35 V N 0.482 120.235 119.914 -0.269 0.000 2.594 35 V HA -0.240 3.880 4.120 -0.000 0.000 0.253 35 V C 2.634 178.288 176.094 -0.732 0.000 1.069 35 V CA 2.522 64.524 62.300 -0.496 0.000 1.082 35 V CB -0.146 31.373 31.823 -0.507 0.000 0.680 35 V HN 0.625 nan 8.190 nan 0.000 0.469 36 R N 0.889 121.087 120.500 -0.505 0.000 2.105 36 R HA -0.140 4.199 4.340 -0.000 0.000 0.239 36 R C 2.246 178.303 176.300 -0.404 0.000 1.135 36 R CA 1.898 57.716 56.100 -0.471 0.000 0.967 36 R CB -0.671 29.425 30.300 -0.339 0.000 0.861 36 R HN 0.538 nan 8.270 nan 0.000 0.442 37 R N -0.370 119.941 120.500 -0.314 0.000 2.092 37 R HA -0.077 4.263 4.340 -0.000 0.000 0.231 37 R C 2.145 178.337 176.300 -0.179 0.000 1.119 37 R CA 1.261 57.209 56.100 -0.253 0.000 0.970 37 R CB -0.565 29.633 30.300 -0.170 0.000 0.864 37 R HN 0.187 nan 8.270 nan 0.000 0.440 38 L N 0.355 121.490 121.223 -0.146 0.000 2.046 38 L HA -0.112 4.228 4.340 -0.000 0.000 0.208 38 L C 1.752 178.696 176.870 0.123 0.000 1.077 38 L CA 1.702 56.549 54.840 0.011 0.000 0.747 38 L CB -0.416 41.585 42.059 -0.096 0.000 0.896 38 L HN -0.030 nan 8.230 nan 0.000 0.432 39 F N 0.108 120.016 119.950 -0.070 0.000 2.171 39 F HA -0.170 4.356 4.527 -0.000 0.000 0.300 39 F C 2.398 178.196 175.800 -0.004 0.000 1.090 39 F CA 0.988 58.980 58.000 -0.013 0.000 1.293 39 F CB -1.348 37.605 39.000 -0.077 0.000 1.013 39 F HN 0.201 nan 8.300 nan 0.000 0.486 40 D N -0.819 119.585 120.400 0.006 0.000 2.097 40 D HA -0.167 4.473 4.640 -0.000 0.000 0.195 40 D C 2.146 178.419 176.300 -0.046 0.000 0.989 40 D CA 1.546 55.492 54.000 -0.090 0.000 0.827 40 D CB -0.535 40.091 40.800 -0.291 0.000 0.966 40 D HN 0.373 nan 8.370 nan 0.000 0.456 41 H N 0.263 119.355 119.070 0.037 0.000 2.321 41 H HA -0.029 4.527 4.556 -0.000 0.000 0.300 41 H C 2.246 177.614 175.328 0.065 0.000 1.087 41 H CA 1.233 57.303 56.048 0.037 0.000 1.319 41 H CB 0.128 29.900 29.762 0.017 0.000 1.379 41 H HN 0.186 nan 8.280 nan 0.000 0.501 42 Q N 0.152 120.090 119.800 0.231 0.000 2.124 42 Q HA -0.093 4.247 4.340 -0.000 0.000 0.202 42 Q C 1.799 177.879 176.000 0.133 0.000 0.977 42 Q CA 1.035 56.943 55.803 0.174 0.000 0.850 42 Q CB 0.138 28.999 28.738 0.205 0.000 0.901 42 Q HN 0.503 nan 8.270 nan 0.000 0.429 43 L N -1.044 120.271 121.223 0.152 0.000 2.592 43 L HA 0.200 4.540 4.340 -0.000 0.000 0.227 43 L C 0.921 177.844 176.870 0.088 0.000 1.127 43 L CA 0.264 55.175 54.840 0.118 0.000 0.884 43 L CB 0.133 42.296 42.059 0.173 0.000 1.065 43 L HN 0.360 nan 8.230 nan 0.000 0.457 44 G N 1.142 109.993 108.800 0.085 0.000 2.182 44 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.248 44 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.248 44 G C -0.076 174.850 174.900 0.043 0.000 1.042 44 G CA -0.038 45.101 45.100 0.064 0.000 0.775 44 G HN 0.227 nan 8.290 nan 0.000 0.501 45 L N -0.944 120.294 121.223 0.024 0.000 2.332 45 L HA 0.924 5.264 4.340 -0.000 0.000 0.269 45 L C 0.183 177.008 176.870 -0.074 0.000 1.016 45 L CA -0.978 53.848 54.840 -0.024 0.000 0.809 45 L CB 2.107 44.173 42.059 0.012 0.000 1.280 45 L HN 0.185 nan 8.230 nan 0.000 0.447 46 E N 0.134 120.269 120.200 -0.108 0.000 2.363 46 E HA 0.243 4.593 4.350 -0.000 0.000 0.281 46 E C -1.129 175.417 176.600 -0.090 0.000 0.953 46 E CA -0.650 55.698 56.400 -0.086 0.000 0.778 46 E CB 2.404 32.104 29.700 0.001 0.000 1.220 46 E HN 0.660 nan 8.360 nan 0.000 0.431 47 S N 2.327 117.979 115.700 -0.079 0.000 2.579 47 S HA 0.100 4.570 4.470 -0.000 0.000 0.275 47 S C 1.411 176.073 174.600 0.103 0.000 1.345 47 S CA 0.001 58.178 58.200 -0.037 0.000 1.031 47 S CB 0.634 63.787 63.200 -0.079 0.000 0.892 47 S HN 0.750 nan 8.310 nan 0.000 0.529 48 L N 4.411 125.752 121.223 0.197 0.000 2.043 48 L HA 0.009 4.349 4.340 -0.000 0.000 0.212 48 L C 1.372 178.174 176.870 -0.113 0.000 1.075 48 L CA 2.559 57.490 54.840 0.152 0.000 0.752 48 L CB -1.301 40.833 42.059 0.124 0.000 0.891 48 L HN 0.957 nan 8.230 nan 0.000 0.432 49 T N -3.782 110.619 114.554 -0.256 0.000 2.940 49 T HA 0.585 4.935 4.350 -0.000 0.000 0.288 49 T C -2.779 171.811 174.700 -0.183 0.000 1.045 49 T CA -2.139 59.683 62.100 -0.463 0.000 1.018 49 T CB 1.637 69.993 68.868 -0.855 0.000 1.151 49 T HN -0.103 nan 8.240 nan 0.000 0.529 50 P HA 0.344 nan 4.420 nan 0.000 0.280 50 P C -0.080 177.197 177.300 -0.037 0.000 1.386 50 P CA -0.593 62.482 63.100 -0.042 0.000 0.899 50 P CB -0.332 31.374 31.700 0.010 0.000 1.098 51 I N -0.046 120.488 120.570 -0.060 0.000 2.823 51 I HA 0.672 4.842 4.170 -0.000 0.000 0.290 51 I C 0.227 176.299 176.117 -0.074 0.000 1.091 51 I CA -0.985 60.272 61.300 -0.073 0.000 1.365 51 I CB 1.038 38.964 38.000 -0.124 0.000 1.427 51 I HN 0.149 nan 8.210 nan 0.000 0.583 52 A N 3.811 126.579 122.820 -0.088 0.000 2.257 52 A HA 0.541 4.860 4.320 -0.000 0.000 0.289 52 A C 0.448 177.952 177.584 -0.135 0.000 1.095 52 A CA -0.132 51.859 52.037 -0.077 0.000 0.836 52 A CB 0.356 19.330 19.000 -0.043 0.000 1.111 52 A HN 0.978 nan 8.150 nan 0.000 0.497 53 S N -0.185 115.466 115.700 -0.083 0.000 2.589 53 S HA 0.147 4.617 4.470 -0.000 0.000 0.265 53 S C 1.030 175.542 174.600 -0.147 0.000 1.342 53 S CA 0.217 58.374 58.200 -0.072 0.000 1.005 53 S CB 0.277 63.488 63.200 0.020 0.000 0.909 53 S HN 0.979 nan 8.310 nan 0.000 0.555 54 I N 1.313 121.780 120.570 -0.172 0.000 2.361 54 I HA -0.095 4.075 4.170 -0.000 0.000 0.251 54 I C 1.945 177.899 176.117 -0.272 0.000 1.133 54 I CA 1.731 62.838 61.300 -0.321 0.000 1.413 54 I CB -0.821 36.984 38.000 -0.326 0.000 1.073 54 I HN 0.837 nan 8.210 nan 0.000 0.424 55 H N 0.087 119.092 119.070 -0.109 0.000 2.357 55 H HA -0.094 4.462 4.556 -0.000 0.000 0.301 55 H C 1.818 177.120 175.328 -0.044 0.000 1.082 55 H CA 1.754 57.766 56.048 -0.060 0.000 1.342 55 H CB -0.362 29.373 29.762 -0.046 0.000 1.389 55 H HN 0.311 nan 8.280 nan 0.000 0.511 56 D N 0.145 120.584 120.400 0.066 0.000 2.144 56 D HA -0.064 4.576 4.640 -0.000 0.000 0.200 56 D C 2.134 178.444 176.300 0.015 0.000 0.978 56 D CA 0.669 54.689 54.000 0.033 0.000 0.833 56 D CB -0.078 40.734 40.800 0.020 0.000 0.961 56 D HN 0.273 nan 8.370 nan 0.000 0.470 57 R N 0.190 120.647 120.500 -0.072 0.000 2.080 57 R HA -0.052 4.288 4.340 -0.000 0.000 0.236 57 R C 2.497 178.903 176.300 0.176 0.000 1.137 57 R CA 0.887 56.941 56.100 -0.077 0.000 0.943 57 R CB -0.281 29.617 30.300 -0.670 0.000 0.846 57 R HN 0.219 nan 8.270 nan 0.000 0.431 58 I N 0.569 121.210 120.570 0.119 0.000 2.252 58 I HA -0.270 3.900 4.170 -0.000 0.000 0.245 58 I C 2.529 178.773 176.117 0.213 0.000 1.102 58 I CA 1.439 62.877 61.300 0.231 0.000 1.385 58 I CB -0.326 37.737 38.000 0.106 0.000 1.064 58 I HN 0.275 nan 8.210 nan 0.000 0.414 59 S N 0.905 116.681 115.700 0.127 0.000 2.382 59 S HA -0.238 4.232 4.470 -0.000 0.000 0.228 59 S C 2.094 176.748 174.600 0.089 0.000 1.027 59 S CA 1.043 59.300 58.200 0.094 0.000 0.991 59 S CB -0.386 62.851 63.200 0.062 0.000 0.823 59 S HN 0.282 nan 8.310 nan 0.000 0.469 60 R N 0.905 121.466 120.500 0.101 0.000 2.075 60 R HA 0.027 4.367 4.340 -0.000 0.000 0.232 60 R C 2.075 178.464 176.300 0.148 0.000 1.126 60 R CA 1.603 57.730 56.100 0.045 0.000 0.963 60 R CB -1.184 29.114 30.300 -0.002 0.000 0.858 60 R HN 0.748 nan 8.270 nan 0.000 0.435 61 W N 1.316 122.654 121.300 0.064 0.000 2.358 61 W HA -0.245 4.415 4.660 -0.000 0.000 0.303 61 W C 1.471 178.006 176.519 0.028 0.000 1.208 61 W CA 1.781 59.163 57.345 0.062 0.000 1.274 61 W CB -0.112 29.407 29.460 0.099 0.000 1.138 61 W HN 0.120 nan 8.180 nan 0.000 0.515 62 K N 1.098 121.554 120.400 0.094 0.000 2.057 62 K HA -0.111 4.209 4.320 -0.000 0.000 0.206 62 K C 2.118 178.662 176.600 -0.093 0.000 1.050 62 K CA 2.175 58.439 56.287 -0.038 0.000 0.935 62 K CB -0.871 31.653 32.500 0.040 0.000 0.715 62 K HN 0.019 nan 8.250 nan 0.000 0.439 63 A N 0.428 123.215 122.820 -0.056 0.000 1.930 63 A HA -0.049 4.270 4.320 -0.000 0.000 0.217 63 A C 2.174 179.695 177.584 -0.105 0.000 1.175 63 A CA 1.464 53.460 52.037 -0.068 0.000 0.627 63 A CB -0.548 18.418 19.000 -0.057 0.000 0.815 63 A HN 0.312 nan 8.150 nan 0.000 0.443 64 L N -0.805 120.332 121.223 -0.143 0.000 2.068 64 L HA -0.074 4.266 4.340 -0.000 0.000 0.204 64 L C 2.771 179.481 176.870 -0.267 0.000 1.076 64 L CA 1.786 56.524 54.840 -0.170 0.000 0.753 64 L CB -0.358 41.617 42.059 -0.141 0.000 0.910 64 L HN 0.617 nan 8.230 nan 0.000 0.439 65 T N -5.052 109.230 114.554 -0.454 0.000 2.990 65 T HA 0.280 4.630 4.350 -0.000 0.000 0.250 65 T C 1.465 175.965 174.700 -0.333 0.000 1.041 65 T CA 0.506 62.306 62.100 -0.499 0.000 1.010 65 T CB 0.937 69.225 68.868 -0.968 0.000 1.003 65 T HN 0.408 nan 8.240 nan 0.000 0.499 66 G N 1.729 110.371 108.800 -0.264 0.000 2.205 66 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.261 66 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.261 66 G C -0.021 174.805 174.900 -0.124 0.000 0.980 66 G CA 0.235 45.243 45.100 -0.153 0.000 0.632 66 G HN 0.678 nan 8.290 nan 0.000 0.533 67 K N 0.810 121.094 120.400 -0.193 0.000 2.205 67 K HA 0.527 4.847 4.320 -0.000 0.000 0.279 67 K C -0.129 176.522 176.600 0.087 0.000 1.027 67 K CA 0.024 56.288 56.287 -0.039 0.000 0.932 67 K CB 1.583 34.092 32.500 0.015 0.000 1.032 67 K HN 0.096 nan 8.250 nan 0.000 0.466 68 S N 3.635 119.408 115.700 0.121 0.000 2.422 68 S HA 0.366 4.836 4.470 -0.000 0.000 0.308 68 S C -0.266 174.438 174.600 0.173 0.000 1.097 68 S CA -0.779 57.506 58.200 0.141 0.000 1.099 68 S CB 0.146 63.398 63.200 0.086 0.000 0.976 68 S HN 0.407 nan 8.310 nan 0.000 0.471 69 I N 3.604 124.289 120.570 0.191 0.000 2.312 69 I HA 0.201 4.371 4.170 -0.000 0.000 0.291 69 I C 0.655 176.802 176.117 0.050 0.000 1.031 69 I CA -0.462 60.914 61.300 0.128 0.000 1.293 69 I CB 1.335 39.403 38.000 0.115 0.000 1.403 69 I HN 0.490 nan 8.210 nan 0.000 0.484 70 E N 6.486 126.694 120.200 0.013 0.000 2.383 70 E HA 0.263 4.613 4.350 -0.000 0.000 0.264 70 E C -0.961 175.511 176.600 -0.214 0.000 1.050 70 E CA -0.507 55.829 56.400 -0.107 0.000 0.896 70 E CB 1.574 31.239 29.700 -0.059 0.000 0.982 70 E HN 0.400 nan 8.360 nan 0.000 0.424 71 L N 4.546 125.559 121.223 -0.350 0.000 2.381 71 L HA 0.542 4.882 4.340 -0.000 0.000 0.274 71 L C -1.779 174.835 176.870 -0.426 0.000 0.988 71 L CA -0.565 54.105 54.840 -0.283 0.000 0.824 71 L CB 1.603 43.534 42.059 -0.214 0.000 1.263 71 L HN 0.722 nan 8.230 nan 0.000 0.410 72 Y N 4.372 124.695 120.300 0.039 0.000 2.326 72 Y HA 0.580 5.130 4.550 -0.000 0.000 0.331 72 Y C -0.368 175.693 175.900 0.268 0.000 0.962 72 Y CA -0.950 57.258 58.100 0.179 0.000 1.167 72 Y CB 1.982 40.518 38.460 0.126 0.000 1.148 72 Y HN 0.254 nan 8.280 nan 0.000 0.463 73 V N 3.821 123.908 119.914 0.287 0.000 2.333 73 V HA 0.896 5.016 4.120 -0.000 0.000 0.274 73 V C 0.278 176.170 176.094 -0.336 0.000 1.028 73 V CA -0.189 62.131 62.300 0.034 0.000 0.851 73 V CB 0.683 32.508 31.823 0.003 0.000 1.000 73 V HN 0.957 nan 8.190 nan 0.000 0.456 74 G N 3.270 111.656 108.800 -0.691 0.000 2.356 74 G HA2 0.387 4.347 3.960 -0.000 0.000 0.294 74 G HA3 0.387 4.347 3.960 -0.000 0.000 0.294 74 G C -2.099 172.336 174.900 -0.775 0.000 1.423 74 G CA -0.658 43.575 45.100 -1.444 0.000 0.806 74 G HN 0.456 nan 8.290 nan 0.000 0.527 75 D N 0.285 120.393 120.400 -0.487 0.000 2.280 75 D HA 0.269 4.909 4.640 -0.000 0.000 0.243 75 D C 1.935 178.333 176.300 0.164 0.000 1.129 75 D CA -0.712 53.252 54.000 -0.059 0.000 0.848 75 D CB 1.200 41.995 40.800 -0.009 0.000 1.107 75 D HN 0.505 nan 8.370 nan 0.000 0.471 76 I N 0.647 121.353 120.570 0.226 0.000 2.916 76 I HA -0.094 4.076 4.170 -0.000 0.000 0.267 76 I C 1.435 177.676 176.117 0.208 0.000 1.263 76 I CA 0.223 61.675 61.300 0.254 0.000 1.471 76 I CB -0.297 37.799 38.000 0.160 0.000 1.089 76 I HN 0.185 nan 8.210 nan 0.000 0.468 77 C N 1.330 120.734 119.300 0.173 0.000 2.472 77 C HA 0.005 4.465 4.460 -0.000 0.000 0.278 77 C C 1.205 176.315 174.990 0.201 0.000 1.447 77 C CA 0.275 59.387 59.018 0.158 0.000 1.773 77 C CB -1.601 26.223 27.740 0.141 0.000 1.793 77 C HN 0.566 nan 8.230 nan 0.000 0.544 78 D N -0.035 120.496 120.400 0.219 0.000 2.441 78 D HA 0.060 4.700 4.640 -0.000 0.000 0.221 78 D C 0.604 177.068 176.300 0.273 0.000 1.156 78 D CA -0.609 53.527 54.000 0.227 0.000 0.896 78 D CB -0.121 40.792 40.800 0.187 0.000 1.028 78 D HN 0.397 nan 8.370 nan 0.000 0.509 79 F N 2.825 122.843 119.950 0.112 0.000 2.216 79 F HA -0.189 4.338 4.527 -0.000 0.000 0.300 79 F C 2.216 178.069 175.800 0.088 0.000 1.085 79 F CA 1.611 59.665 58.000 0.090 0.000 1.326 79 F CB 0.314 39.341 39.000 0.045 0.000 1.027 79 F HN 0.433 nan 8.300 nan 0.000 0.497 80 E N 0.284 120.557 120.200 0.122 0.000 2.085 80 E HA -0.317 4.033 4.350 -0.000 0.000 0.194 80 E C 2.082 178.646 176.600 -0.060 0.000 0.994 80 E CA 1.642 58.056 56.400 0.023 0.000 0.801 80 E CB -1.148 28.610 29.700 0.097 0.000 0.743 80 E HN 0.587 nan 8.360 nan 0.000 0.453 81 F N 0.655 120.561 119.950 -0.074 0.000 2.102 81 F HA 0.000 4.527 4.527 -0.000 0.000 0.298 81 F C 2.111 177.822 175.800 -0.148 0.000 1.105 81 F CA 1.842 59.799 58.000 -0.072 0.000 1.239 81 F CB -0.710 38.282 39.000 -0.012 0.000 0.991 81 F HN 0.300 nan 8.300 nan 0.000 0.474 82 L N 0.987 121.955 121.223 -0.425 0.000 2.046 82 L HA -0.003 4.337 4.340 -0.000 0.000 0.208 82 L C 2.474 178.992 176.870 -0.587 0.000 1.077 82 L CA 2.082 56.597 54.840 -0.542 0.000 0.747 82 L CB -1.412 40.504 42.059 -0.239 0.000 0.896 82 L HN 0.201 nan 8.230 nan 0.000 0.432 83 A N -0.999 121.388 122.820 -0.722 0.000 1.902 83 A HA -0.235 4.085 4.320 -0.000 0.000 0.217 83 A C 2.310 179.520 177.584 -0.624 0.000 1.181 83 A CA 1.828 53.429 52.037 -0.727 0.000 0.623 83 A CB -1.016 17.548 19.000 -0.728 0.000 0.818 83 A HN 0.466 nan 8.150 nan 0.000 0.443 84 E N 0.008 119.917 120.200 -0.484 0.000 2.110 84 E HA -0.133 4.216 4.350 -0.000 0.000 0.193 84 E C 2.367 178.716 176.600 -0.418 0.000 0.988 84 E CA 1.680 57.859 56.400 -0.367 0.000 0.804 84 E CB -0.571 28.994 29.700 -0.224 0.000 0.745 84 E HN 0.756 nan 8.360 nan 0.000 0.458 85 S N -0.553 114.770 115.700 -0.629 0.000 2.368 85 S HA -0.017 4.453 4.470 -0.000 0.000 0.224 85 S C 1.587 175.820 174.600 -0.611 0.000 1.029 85 S CA 1.276 58.927 58.200 -0.915 0.000 0.988 85 S CB -0.548 61.929 63.200 -1.206 0.000 0.838 85 S HN 0.568 nan 8.310 nan 0.000 0.462 86 F N 2.240 121.875 119.950 -0.525 0.000 2.134 86 F HA -0.071 4.455 4.527 -0.000 0.000 0.299 86 F C 2.167 177.810 175.800 -0.261 0.000 1.097 86 F CA 1.333 59.154 58.000 -0.298 0.000 1.264 86 F CB -0.055 38.822 39.000 -0.206 0.000 1.001 86 F HN 0.039 nan 8.300 nan 0.000 0.479 87 K N -0.583 119.721 120.400 -0.161 0.000 2.148 87 K HA -0.095 4.225 4.320 -0.000 0.000 0.204 87 K C 2.215 178.740 176.600 -0.124 0.000 1.050 87 K CA 1.335 57.519 56.287 -0.173 0.000 0.942 87 K CB -0.217 32.086 32.500 -0.328 0.000 0.724 87 K HN 0.167 nan 8.250 nan 0.000 0.446 88 S N 0.583 116.205 115.700 -0.130 0.000 2.357 88 S HA -0.091 4.379 4.470 -0.000 0.000 0.221 88 S C 1.559 176.188 174.600 0.049 0.000 1.031 88 S CA 0.981 59.174 58.200 -0.012 0.000 0.982 88 S CB -0.179 63.070 63.200 0.083 0.000 0.853 88 S HN 0.274 nan 8.310 nan 0.000 0.458 89 F N 1.579 121.425 119.950 -0.172 0.000 2.387 89 F HA 0.174 4.701 4.527 -0.000 0.000 0.294 89 F C 0.427 176.116 175.800 -0.184 0.000 1.093 89 F CA 0.573 58.499 58.000 -0.122 0.000 1.420 89 F CB -0.008 38.901 39.000 -0.151 0.000 1.086 89 F HN 0.085 nan 8.300 nan 0.000 0.531 90 E N 1.193 121.197 120.200 -0.327 0.000 2.252 90 E HA -0.177 4.173 4.350 -0.000 0.000 0.199 90 E C -2.372 173.955 176.600 -0.456 0.000 1.352 90 E CA 0.062 56.229 56.400 -0.388 0.000 0.682 90 E CB -1.728 27.816 29.700 -0.261 0.000 1.142 90 E HN 0.266 nan 8.360 nan 0.000 0.367 91 P HA 0.041 nan 4.420 nan 0.000 0.275 91 P C -0.014 177.221 177.300 -0.107 0.000 1.228 91 P CA -0.030 62.972 63.100 -0.163 0.000 0.786 91 P CB 0.848 32.503 31.700 -0.076 0.000 0.927 92 D N -0.157 120.246 120.400 0.005 0.000 2.338 92 D HA 0.056 4.696 4.640 -0.000 0.000 0.208 92 D C 0.174 176.544 176.300 0.117 0.000 0.997 92 D CA 0.942 54.979 54.000 0.062 0.000 0.880 92 D CB 0.448 41.292 40.800 0.073 0.000 0.980 92 D HN 0.309 nan 8.370 nan 0.000 0.509 93 S N -0.191 115.574 115.700 0.108 0.000 2.549 93 S HA 0.520 4.990 4.470 -0.000 0.000 0.280 93 S C -0.601 174.031 174.600 0.052 0.000 1.109 93 S CA -0.719 57.534 58.200 0.089 0.000 0.905 93 S CB 3.165 66.401 63.200 0.060 0.000 1.081 93 S HN -0.191 nan 8.310 nan 0.000 0.477 94 V N 2.510 122.436 119.914 0.021 0.000 2.487 94 V HA 0.497 4.617 4.120 -0.000 0.000 0.298 94 V C -0.747 175.315 176.094 -0.053 0.000 1.028 94 V CA -0.631 61.678 62.300 0.016 0.000 0.860 94 V CB 1.789 33.661 31.823 0.082 0.000 0.991 94 V HN 0.717 nan 8.190 nan 0.000 0.427 95 V N 4.282 124.162 119.914 -0.057 0.000 2.347 95 V HA 0.362 4.482 4.120 -0.000 0.000 0.280 95 V C -0.385 175.655 176.094 -0.090 0.000 1.021 95 V CA -0.639 61.566 62.300 -0.158 0.000 0.847 95 V CB 1.240 32.956 31.823 -0.178 0.000 0.990 95 V HN 0.875 nan 8.190 nan 0.000 0.444 96 H N 4.895 123.802 119.070 -0.270 0.000 2.724 96 H HA 0.431 4.987 4.556 -0.000 0.000 0.278 96 H C -0.261 174.958 175.328 -0.182 0.000 1.159 96 H CA -1.398 54.569 56.048 -0.135 0.000 1.254 96 H CB 0.407 30.134 29.762 -0.058 0.000 1.412 96 H HN 0.548 nan 8.280 nan 0.000 0.488 97 F N 1.477 121.512 119.950 0.143 0.000 2.695 97 F HA 0.260 4.787 4.527 -0.000 0.000 0.303 97 F C 1.947 177.765 175.800 0.030 0.000 1.091 97 F CA 0.082 58.093 58.000 0.018 0.000 1.300 97 F CB 0.910 39.932 39.000 0.037 0.000 1.071 97 F HN 0.627 nan 8.300 nan 0.000 0.578 98 G N 1.487 110.493 108.800 0.343 0.000 3.343 98 G HA2 0.351 4.311 3.960 -0.000 0.000 0.264 98 G HA3 0.351 4.311 3.960 -0.000 0.000 0.264 98 G C -0.207 174.828 174.900 0.225 0.000 0.884 98 G CA -0.028 45.256 45.100 0.308 0.000 1.916 98 G HN 0.253 nan 8.290 nan 0.000 0.618 99 E N -0.010 120.258 120.200 0.112 0.000 2.393 99 E HA 0.199 4.549 4.350 -0.000 0.000 0.273 99 E C -0.832 175.849 176.600 0.136 0.000 0.918 99 E CA -0.998 55.463 56.400 0.101 0.000 0.773 99 E CB 1.661 31.379 29.700 0.029 0.000 1.275 99 E HN 0.082 nan 8.360 nan 0.000 0.451 100 Q N 2.320 122.228 119.800 0.179 0.000 2.286 100 Q HA 0.030 4.370 4.340 -0.000 0.000 0.265 100 Q C 0.170 176.263 176.000 0.156 0.000 1.080 100 Q CA 0.420 56.364 55.803 0.235 0.000 0.906 100 Q CB 0.485 29.434 28.738 0.352 0.000 1.227 100 Q HN 0.555 nan 8.270 nan 0.000 0.409 101 R N 1.379 121.878 120.500 -0.001 0.000 2.397 101 R HA 0.226 4.565 4.340 -0.000 0.000 0.241 101 R C 0.296 176.097 176.300 -0.832 0.000 0.914 101 R CA -0.121 55.723 56.100 -0.427 0.000 1.071 101 R CB 0.301 30.486 30.300 -0.192 0.000 1.116 101 R HN 0.295 nan 8.270 nan 0.000 0.524 102 S N -0.124 115.373 115.700 -0.337 0.000 2.465 102 S HA 0.550 5.020 4.470 -0.000 0.000 0.279 102 S C 1.164 175.646 174.600 -0.196 0.000 1.201 102 S CA -0.164 57.858 58.200 -0.297 0.000 1.053 102 S CB 1.294 64.276 63.200 -0.363 0.000 0.953 102 S HN 0.414 nan 8.310 nan 0.000 0.488 103 A N 7.539 130.289 122.820 -0.117 0.000 1.858 103 A HA 0.112 4.432 4.320 -0.000 0.000 0.216 103 A C -0.617 176.997 177.584 0.050 0.000 1.190 103 A CA 1.247 53.377 52.037 0.155 0.000 0.617 103 A CB -1.826 17.456 19.000 0.470 0.000 0.827 103 A HN 0.702 nan 8.150 nan 0.000 0.443 104 P HA -0.189 nan 4.420 nan 0.000 0.215 104 P C 1.420 178.636 177.300 -0.141 0.000 1.153 104 P CA 1.291 64.413 63.100 0.036 0.000 0.853 104 P CB -0.193 31.567 31.700 0.100 0.000 0.788 105 Y N 1.038 121.167 120.300 -0.285 0.000 2.165 105 Y HA -0.240 4.310 4.550 -0.000 0.000 0.286 105 Y C 2.424 178.227 175.900 -0.163 0.000 1.155 105 Y CA 2.179 60.108 58.100 -0.286 0.000 1.164 105 Y CB -0.777 37.470 38.460 -0.355 0.000 0.978 105 Y HN 0.006 nan 8.280 nan 0.000 0.513 106 S N -0.933 114.794 115.700 0.045 0.000 2.474 106 S HA -0.120 4.350 4.470 -0.000 0.000 0.235 106 S C 1.395 175.967 174.600 -0.047 0.000 0.997 106 S CA 1.128 59.371 58.200 0.072 0.000 0.949 106 S CB -0.296 63.023 63.200 0.198 0.000 0.766 106 S HN 0.398 nan 8.310 nan 0.000 0.517 107 M N 0.400 119.845 119.600 -0.257 0.000 2.356 107 M HA 0.452 4.932 4.480 -0.000 0.000 0.262 107 M C 1.248 177.400 176.300 -0.246 0.000 1.097 107 M CA -0.284 54.812 55.300 -0.340 0.000 0.991 107 M CB -0.792 31.274 32.600 -0.889 0.000 1.450 107 M HN 0.320 nan 8.290 nan 0.000 0.495 108 I N 1.219 121.623 120.570 -0.277 0.000 2.252 108 I HA -0.224 3.946 4.170 -0.000 0.000 0.245 108 I C 0.232 176.235 176.117 -0.190 0.000 1.102 108 I CA 1.232 62.376 61.300 -0.260 0.000 1.385 108 I CB 0.037 37.792 38.000 -0.408 0.000 1.064 108 I HN 0.327 nan 8.210 nan 0.000 0.414 109 D N -3.054 117.233 120.400 -0.189 0.000 2.725 109 D HA 0.093 4.733 4.640 -0.000 0.000 0.292 109 D C 0.478 176.698 176.300 -0.134 0.000 1.288 109 D CA -0.777 53.142 54.000 -0.135 0.000 0.784 109 D CB 0.615 41.336 40.800 -0.131 0.000 1.308 109 D HN -0.230 nan 8.370 nan 0.000 0.429 110 R N -0.001 120.432 120.500 -0.112 0.000 2.096 110 R HA -0.132 4.208 4.340 -0.000 0.000 0.240 110 R C 1.377 177.604 176.300 -0.122 0.000 1.139 110 R CA 2.171 58.193 56.100 -0.130 0.000 0.952 110 R CB -0.493 29.748 30.300 -0.098 0.000 0.854 110 R HN 0.467 nan 8.270 nan 0.000 0.436 111 S N 0.200 115.843 115.700 -0.094 0.000 2.383 111 S HA -0.106 4.364 4.470 -0.000 0.000 0.229 111 S C 1.819 176.403 174.600 -0.027 0.000 1.030 111 S CA 1.318 59.484 58.200 -0.057 0.000 1.002 111 S CB -0.153 63.013 63.200 -0.057 0.000 0.829 111 S HN 0.420 nan 8.310 nan 0.000 0.467 112 R N 0.672 121.108 120.500 -0.106 0.000 2.153 112 R HA 0.180 4.520 4.340 -0.000 0.000 0.218 112 R C 2.485 178.802 176.300 0.028 0.000 1.072 112 R CA 0.858 56.904 56.100 -0.089 0.000 0.990 112 R CB -0.284 29.734 30.300 -0.470 0.000 0.889 112 R HN 0.374 nan 8.270 nan 0.000 0.452 113 A N 0.579 123.348 122.820 -0.086 0.000 1.898 113 A HA -0.078 4.242 4.320 -0.000 0.000 0.216 113 A C 2.242 179.747 177.584 -0.132 0.000 1.181 113 A CA 1.084 53.022 52.037 -0.165 0.000 0.620 113 A CB -0.410 18.261 19.000 -0.548 0.000 0.819 113 A HN 0.086 nan 8.150 nan 0.000 0.442 114 V N -1.269 118.581 119.914 -0.106 0.000 2.307 114 V HA -0.257 3.862 4.120 -0.000 0.000 0.245 114 V C 2.362 178.512 176.094 0.094 0.000 1.045 114 V CA 2.050 64.329 62.300 -0.036 0.000 1.024 114 V CB -0.978 30.820 31.823 -0.042 0.000 0.651 114 V HN 0.728 nan 8.190 nan 0.000 0.449 115 Y N 1.454 121.788 120.300 0.056 0.000 2.165 115 Y HA -0.296 4.254 4.550 -0.000 0.000 0.286 115 Y C 2.600 178.623 175.900 0.205 0.000 1.155 115 Y CA 2.397 60.589 58.100 0.154 0.000 1.164 115 Y CB -0.688 37.876 38.460 0.173 0.000 0.978 115 Y HN 0.233 nan 8.280 nan 0.000 0.513 116 T N 0.866 115.513 114.554 0.156 0.000 2.652 116 T HA -0.226 4.124 4.350 -0.000 0.000 0.267 116 T C 1.753 176.460 174.700 0.012 0.000 1.039 116 T CA 1.922 64.083 62.100 0.102 0.000 1.153 116 T CB -0.250 68.769 68.868 0.251 0.000 0.863 116 T HN 0.490 nan 8.240 nan 0.000 0.428 117 Q N -0.321 119.509 119.800 0.050 0.000 2.079 117 Q HA -0.135 4.205 4.340 -0.000 0.000 0.200 117 Q C 2.241 178.265 176.000 0.040 0.000 0.974 117 Q CA 1.527 57.371 55.803 0.068 0.000 0.840 117 Q CB -0.280 28.518 28.738 0.100 0.000 0.898 117 Q HN 0.680 nan 8.270 nan 0.000 0.430 118 H N 1.190 120.231 119.070 -0.047 0.000 2.293 118 H HA -0.125 4.431 4.556 -0.000 0.000 0.300 118 H C 1.921 177.202 175.328 -0.077 0.000 1.082 118 H CA 2.091 58.112 56.048 -0.045 0.000 1.308 118 H CB -0.139 29.602 29.762 -0.035 0.000 1.375 118 H HN 0.205 nan 8.280 nan 0.000 0.495 119 N N -0.388 118.182 118.700 -0.216 0.000 2.069 119 N HA -0.180 4.560 4.740 -0.000 0.000 0.191 119 N C 1.521 176.950 175.510 -0.136 0.000 1.031 119 N CA 1.905 54.800 53.050 -0.259 0.000 0.852 119 N CB -0.114 38.033 38.487 -0.566 0.000 1.018 119 N HN 0.342 nan 8.380 nan 0.000 0.423 120 N N -0.422 118.226 118.700 -0.085 0.000 2.109 120 N HA -0.061 4.679 4.740 -0.000 0.000 0.188 120 N C 1.736 177.259 175.510 0.023 0.000 1.034 120 N CA 1.093 54.146 53.050 0.005 0.000 0.846 120 N CB -0.641 37.860 38.487 0.024 0.000 1.010 120 N HN 0.081 nan 8.380 nan 0.000 0.425 121 V N 1.536 121.449 119.914 -0.001 0.000 2.307 121 V HA -0.126 3.994 4.120 -0.000 0.000 0.245 121 V C 2.124 178.213 176.094 -0.008 0.000 1.045 121 V CA 1.057 63.373 62.300 0.026 0.000 1.024 121 V CB -0.351 31.507 31.823 0.058 0.000 0.651 121 V HN 0.192 nan 8.190 nan 0.000 0.449 122 I N 1.256 121.750 120.570 -0.127 0.000 2.353 122 I HA -0.080 4.090 4.170 -0.000 0.000 0.248 122 I C 2.644 178.747 176.117 -0.023 0.000 1.119 122 I CA 1.755 62.975 61.300 -0.134 0.000 1.417 122 I CB -2.004 35.763 38.000 -0.389 0.000 1.078 122 I HN 0.349 nan 8.210 nan 0.000 0.421 123 G N 0.388 109.184 108.800 -0.007 0.000 2.440 123 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.218 123 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.218 123 G C 1.683 176.660 174.900 0.129 0.000 1.154 123 G CA 1.495 46.648 45.100 0.089 0.000 0.767 123 G HN 0.334 nan 8.290 nan 0.000 0.552 124 T N 1.239 115.901 114.554 0.179 0.000 2.777 124 T HA 0.006 4.356 4.350 -0.000 0.000 0.266 124 T C 2.429 177.218 174.700 0.147 0.000 1.040 124 T CA 0.758 62.974 62.100 0.194 0.000 1.141 124 T CB -0.181 68.812 68.868 0.208 0.000 0.868 124 T HN 0.142 nan 8.240 nan 0.000 0.444 125 L N 1.131 122.444 121.223 0.150 0.000 2.042 125 L HA -0.151 4.189 4.340 -0.000 0.000 0.210 125 L C 2.569 179.643 176.870 0.341 0.000 1.076 125 L CA 1.064 56.043 54.840 0.232 0.000 0.749 125 L CB -0.599 41.588 42.059 0.213 0.000 0.893 125 L HN 0.207 nan 8.230 nan 0.000 0.432 126 N N -0.372 118.480 118.700 0.254 0.000 2.166 126 N HA -0.147 4.593 4.740 -0.000 0.000 0.186 126 N C 1.837 177.569 175.510 0.369 0.000 1.019 126 N CA 1.119 54.380 53.050 0.351 0.000 0.856 126 N CB -0.459 38.246 38.487 0.364 0.000 0.993 126 N HN 0.090 nan 8.380 nan 0.000 0.426 127 V N 1.409 121.438 119.914 0.192 0.000 2.343 127 V HA -0.175 3.945 4.120 -0.000 0.000 0.247 127 V C 2.322 178.490 176.094 0.124 0.000 1.051 127 V CA 1.185 63.547 62.300 0.102 0.000 1.036 127 V CB -0.492 31.304 31.823 -0.045 0.000 0.654 127 V HN 0.241 nan 8.190 nan 0.000 0.451 128 L N -1.562 119.752 121.223 0.152 0.000 2.046 128 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 128 L C 2.384 179.334 176.870 0.133 0.000 1.077 128 L CA 1.723 56.639 54.840 0.127 0.000 0.747 128 L CB -0.587 41.518 42.059 0.076 0.000 0.896 128 L HN 0.234 nan 8.230 nan 0.000 0.432 129 F N -0.177 119.860 119.950 0.146 0.000 2.186 129 F HA -0.176 4.351 4.527 -0.000 0.000 0.299 129 F C 2.564 178.294 175.800 -0.118 0.000 1.090 129 F CA 1.139 59.121 58.000 -0.030 0.000 1.307 129 F CB -0.512 38.408 39.000 -0.133 0.000 1.019 129 F HN 0.006 nan 8.300 nan 0.000 0.489 130 A N 0.294 123.241 122.820 0.211 0.000 1.902 130 A HA -0.144 4.176 4.320 -0.000 0.000 0.217 130 A C 2.217 179.451 177.584 -0.583 0.000 1.181 130 A CA 1.542 53.519 52.037 -0.099 0.000 0.623 130 A CB -1.013 17.911 19.000 -0.126 0.000 0.818 130 A HN 0.377 nan 8.150 nan 0.000 0.443 131 I N -0.545 119.795 120.570 -0.383 0.000 2.179 131 I HA -0.272 3.898 4.170 -0.000 0.000 0.242 131 I C 2.581 178.561 176.117 -0.228 0.000 1.088 131 I CA 1.870 63.020 61.300 -0.251 0.000 1.357 131 I CB -0.257 37.748 38.000 0.009 0.000 1.051 131 I HN 0.376 nan 8.210 nan 0.000 0.409 132 K N 0.834 121.076 120.400 -0.264 0.000 2.032 132 K HA -0.281 4.039 4.320 -0.000 0.000 0.209 132 K C 2.072 178.411 176.600 -0.434 0.000 1.048 132 K CA 2.040 58.097 56.287 -0.384 0.000 0.927 132 K CB 0.003 32.052 32.500 -0.753 0.000 0.712 132 K HN 0.129 nan 8.250 nan 0.000 0.441 133 E N -0.824 119.028 120.200 -0.579 0.000 2.112 133 E HA -0.073 4.277 4.350 -0.000 0.000 0.190 133 E C 1.122 177.304 176.600 -0.696 0.000 0.979 133 E CA 1.163 57.110 56.400 -0.754 0.000 0.814 133 E CB 0.123 29.137 29.700 -1.143 0.000 0.762 133 E HN 0.314 nan 8.360 nan 0.000 0.460 134 F N -1.568 118.275 119.950 -0.178 0.000 2.724 134 F HA 0.471 4.998 4.527 -0.000 0.000 0.306 134 F C 0.949 176.831 175.800 0.137 0.000 1.100 134 F CA 0.239 58.206 58.000 -0.055 0.000 1.255 134 F CB 1.497 40.442 39.000 -0.092 0.000 1.072 134 F HN 0.029 nan 8.300 nan 0.000 0.589 135 G N 0.879 109.808 108.800 0.215 0.000 4.132 135 G HA2 0.154 4.114 3.960 -0.000 0.000 0.269 135 G HA3 0.154 4.114 3.960 -0.000 0.000 0.269 135 G C 0.514 175.520 174.900 0.176 0.000 2.594 135 G CA -0.406 44.881 45.100 0.312 0.000 0.600 135 G HN 0.290 nan 8.290 nan 0.000 0.341 136 E N -0.658 119.577 120.200 0.057 0.000 2.331 136 E HA -0.123 4.227 4.350 -0.000 0.000 0.199 136 E C 1.048 177.684 176.600 0.059 0.000 1.008 136 E CA 1.330 57.741 56.400 0.018 0.000 0.843 136 E CB 0.134 29.811 29.700 -0.039 0.000 0.761 136 E HN 0.260 nan 8.360 nan 0.000 0.507 137 E N 0.147 120.396 120.200 0.082 0.000 2.479 137 E HA 0.063 4.413 4.350 -0.000 0.000 0.193 137 E C 0.505 177.176 176.600 0.119 0.000 1.049 137 E CA 0.280 56.728 56.400 0.080 0.000 0.870 137 E CB -0.244 29.493 29.700 0.061 0.000 0.944 137 E HN 0.444 nan 8.360 nan 0.000 0.492 138 C N 2.742 122.142 119.300 0.166 0.000 2.634 138 C HA 0.071 4.531 4.460 -0.000 0.000 0.418 138 C C 0.667 175.790 174.990 0.221 0.000 1.373 138 C CA -0.312 58.830 59.018 0.207 0.000 1.756 138 C CB -1.413 26.517 27.740 0.317 0.000 2.589 138 C HN 0.613 nan 8.230 nan 0.000 0.602 139 H N 5.517 124.641 119.070 0.091 0.000 2.668 139 H HA 0.421 4.977 4.556 -0.000 0.000 0.303 139 H C -0.516 174.853 175.328 0.068 0.000 1.074 139 H CA -0.814 55.276 56.048 0.070 0.000 1.406 139 H CB 0.878 30.674 29.762 0.057 0.000 1.442 139 H HN 0.713 nan 8.280 nan 0.000 0.482 140 L N 6.835 128.060 121.223 0.004 0.000 2.265 140 L HA 0.206 4.546 4.340 -0.000 0.000 0.288 140 L C -1.213 175.467 176.870 -0.317 0.000 1.058 140 L CA -0.361 54.415 54.840 -0.107 0.000 0.809 140 L CB 0.935 42.999 42.059 0.008 0.000 1.179 140 L HN 0.414 nan 8.230 nan 0.000 0.429 141 V N 5.427 125.131 119.914 -0.350 0.000 2.311 141 V HA 0.413 4.533 4.120 -0.000 0.000 0.275 141 V C -0.009 175.960 176.094 -0.209 0.000 1.022 141 V CA -0.697 61.403 62.300 -0.334 0.000 0.830 141 V CB 0.885 32.497 31.823 -0.351 0.000 1.012 141 V HN 0.740 nan 8.190 nan 0.000 0.452 142 K N 5.303 125.625 120.400 -0.130 0.000 2.159 142 K HA 0.476 4.796 4.320 -0.000 0.000 0.266 142 K C -0.847 175.669 176.600 -0.141 0.000 0.975 142 K CA -0.497 55.735 56.287 -0.091 0.000 0.865 142 K CB 1.113 33.622 32.500 0.015 0.000 1.087 142 K HN 0.392 nan 8.250 nan 0.000 0.446 143 L N 4.818 125.920 121.223 -0.202 0.000 2.283 143 L HA 0.340 4.680 4.340 -0.000 0.000 0.287 143 L C 0.919 177.748 176.870 -0.069 0.000 1.073 143 L CA 0.339 55.098 54.840 -0.136 0.000 0.822 143 L CB 0.182 42.166 42.059 -0.125 0.000 1.186 143 L HN 0.988 nan 8.230 nan 0.000 0.436 144 G N 2.956 111.734 108.800 -0.038 0.000 3.137 144 G HA2 0.419 4.379 3.960 -0.000 0.000 0.163 144 G HA3 0.419 4.379 3.960 -0.000 0.000 0.163 144 G C -0.392 174.507 174.900 -0.003 0.000 1.602 144 G CA 0.065 45.138 45.100 -0.045 0.000 1.067 144 G HN 0.484 nan 8.290 nan 0.000 0.568 145 T N -1.610 112.930 114.554 -0.024 0.000 3.128 145 T HA 0.239 4.589 4.350 -0.000 0.000 0.363 145 T C 0.796 175.504 174.700 0.012 0.000 1.610 145 T CA -0.572 61.561 62.100 0.056 0.000 1.126 145 T CB 1.138 70.095 68.868 0.147 0.000 1.416 145 T HN 0.127 nan 8.240 nan 0.000 0.480 146 M N 2.556 122.218 119.600 0.102 0.000 2.358 146 M HA 0.072 4.552 4.480 -0.000 0.000 0.264 146 M C 2.304 178.674 176.300 0.117 0.000 1.064 146 M CA 1.845 57.245 55.300 0.166 0.000 1.093 146 M CB -1.329 31.362 32.600 0.152 0.000 1.401 146 M HN 0.852 nan 8.290 nan 0.000 0.440 147 G N -0.219 108.634 108.800 0.088 0.000 2.559 147 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.216 147 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.216 147 G C 1.428 176.271 174.900 -0.096 0.000 1.126 147 G CA 0.253 45.336 45.100 -0.027 0.000 0.778 147 G HN 0.522 nan 8.290 nan 0.000 0.543 148 E N -0.399 119.692 120.200 -0.181 0.000 2.153 148 E HA -0.150 4.200 4.350 -0.000 0.000 0.194 148 E C 1.635 178.099 176.600 -0.226 0.000 0.988 148 E CA 0.861 57.087 56.400 -0.290 0.000 0.811 148 E CB -0.199 29.203 29.700 -0.496 0.000 0.746 148 E HN 0.754 nan 8.360 nan 0.000 0.466 149 Y N 0.231 120.514 120.300 -0.028 0.000 2.519 149 Y HA 0.083 4.633 4.550 -0.000 0.000 0.287 149 Y C 1.673 177.598 175.900 0.042 0.000 1.128 149 Y CA 0.055 58.156 58.100 0.002 0.000 1.282 149 Y CB 0.055 38.441 38.460 -0.123 0.000 1.027 149 Y HN 0.067 nan 8.280 nan 0.000 0.551 150 G N 0.859 109.737 108.800 0.129 0.000 2.564 150 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.273 150 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.273 150 G C 0.070 175.038 174.900 0.114 0.000 1.242 150 G CA 0.283 45.417 45.100 0.057 0.000 0.951 150 G HN 0.511 nan 8.290 nan 0.000 0.564 151 T N -0.585 114.000 114.554 0.052 0.000 3.410 151 T HA 0.645 4.995 4.350 -0.000 0.000 0.328 151 T C -1.724 173.063 174.700 0.145 0.000 1.567 151 T CA -0.071 62.076 62.100 0.078 0.000 1.626 151 T CB 1.685 70.357 68.868 -0.328 0.000 0.939 151 T HN 0.756 nan 8.240 nan 0.000 0.656 152 P HA 0.310 nan 4.420 nan 0.000 0.274 152 P C 0.207 177.636 177.300 0.215 0.000 1.256 152 P CA -0.425 62.783 63.100 0.179 0.000 0.795 152 P CB 0.928 32.753 31.700 0.207 0.000 1.038 153 N N -0.587 118.187 118.700 0.123 0.000 2.434 153 N HA 0.065 4.805 4.740 -0.000 0.000 0.196 153 N C 0.339 175.782 175.510 -0.112 0.000 1.183 153 N CA -0.132 52.938 53.050 0.034 0.000 0.849 153 N CB -0.716 37.757 38.487 -0.024 0.000 0.992 153 N HN 0.405 nan 8.380 nan 0.000 0.460 154 I N -4.271 116.332 120.570 0.054 0.000 3.108 154 I HA 0.529 4.699 4.170 -0.000 0.000 0.312 154 I C -0.637 175.630 176.117 0.250 0.000 1.095 154 I CA -1.256 60.072 61.300 0.047 0.000 1.000 154 I CB 1.145 39.172 38.000 0.045 0.000 1.229 154 I HN -0.313 nan 8.210 nan 0.000 0.454 155 D N 2.590 123.134 120.400 0.240 0.000 2.472 155 D HA 0.315 4.955 4.640 -0.000 0.000 0.237 155 D C -0.263 176.086 176.300 0.083 0.000 1.141 155 D CA 0.602 54.710 54.000 0.180 0.000 0.875 155 D CB 1.001 41.874 40.800 0.121 0.000 1.192 155 D HN 0.381 nan 8.370 nan 0.000 0.450 156 I N 2.789 123.250 120.570 -0.182 0.000 2.342 156 I HA 0.062 4.232 4.170 -0.000 0.000 0.291 156 I C 0.930 176.725 176.117 -0.537 0.000 1.010 156 I CA -0.513 60.424 61.300 -0.604 0.000 1.308 156 I CB 0.833 38.333 38.000 -0.833 0.000 1.400 156 I HN 0.080 nan 8.210 nan 0.000 0.488 157 E N 5.323 125.153 120.200 -0.617 0.000 2.267 157 E HA 0.269 4.619 4.350 -0.000 0.000 0.258 157 E C -0.532 175.873 176.600 -0.326 0.000 1.074 157 E CA -0.595 55.650 56.400 -0.258 0.000 0.915 157 E CB 0.780 30.515 29.700 0.060 0.000 1.186 157 E HN 0.437 nan 8.360 nan 0.000 0.439 158 E N 0.539 120.700 120.200 -0.064 0.000 1.892 158 E HA 0.274 4.623 4.350 -0.000 0.000 0.271 158 E C 0.550 177.204 176.600 0.090 0.000 1.146 158 E CA 0.082 56.506 56.400 0.041 0.000 1.096 158 E CB -0.283 29.482 29.700 0.108 0.000 1.155 158 E HN 0.813 nan 8.360 nan 0.000 0.458 159 G N 2.018 110.847 108.800 0.049 0.000 2.320 159 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.242 159 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.242 159 G C -0.196 174.459 174.900 -0.409 0.000 1.033 159 G CA 0.097 45.078 45.100 -0.198 0.000 0.620 159 G HN 0.451 nan 8.290 nan 0.000 0.517 160 Y N -0.454 119.952 120.300 0.177 0.000 2.545 160 Y HA 0.797 5.347 4.550 -0.000 0.000 0.348 160 Y C 0.042 176.057 175.900 0.193 0.000 1.002 160 Y CA -0.937 57.266 58.100 0.171 0.000 1.039 160 Y CB 2.009 40.527 38.460 0.098 0.000 1.271 160 Y HN 0.318 nan 8.280 nan 0.000 0.467 161 I N 0.929 121.684 120.570 0.308 0.000 2.656 161 I HA 0.438 4.608 4.170 -0.000 0.000 0.292 161 I C -1.197 174.992 176.117 0.120 0.000 1.144 161 I CA -0.353 61.060 61.300 0.189 0.000 1.038 161 I CB 1.839 39.894 38.000 0.091 0.000 1.244 161 I HN 0.621 nan 8.210 nan 0.000 0.420 162 T N 8.223 122.832 114.554 0.091 0.000 2.743 162 T HA 0.543 4.893 4.350 -0.000 0.000 0.293 162 T C -0.220 174.505 174.700 0.042 0.000 0.945 162 T CA -0.213 61.924 62.100 0.062 0.000 1.030 162 T CB 0.286 69.185 68.868 0.052 0.000 0.912 162 T HN 0.470 nan 8.240 nan 0.000 0.483 163 I N -0.110 120.481 120.570 0.035 0.000 2.785 163 I HA 0.740 4.910 4.170 -0.000 0.000 0.302 163 I C -0.650 175.496 176.117 0.049 0.000 1.069 163 I CA -0.852 60.466 61.300 0.029 0.000 1.045 163 I CB 2.572 40.573 38.000 0.002 0.000 1.236 163 I HN 0.268 nan 8.210 nan 0.000 0.429 164 T N 2.788 117.376 114.554 0.058 0.000 2.770 164 T HA 0.422 4.772 4.350 -0.000 0.000 0.283 164 T C -1.159 173.612 174.700 0.120 0.000 0.988 164 T CA -0.132 62.008 62.100 0.067 0.000 0.957 164 T CB 0.168 69.060 68.868 0.040 0.000 0.930 164 T HN 0.681 nan 8.240 nan 0.000 0.443 165 H N 3.320 122.389 119.070 -0.001 0.000 2.689 165 H HA 0.379 4.935 4.556 -0.000 0.000 0.346 165 H C 0.113 175.440 175.328 -0.002 0.000 1.037 165 H CA -0.559 55.488 56.048 -0.003 0.000 1.234 165 H CB 0.502 30.262 29.762 -0.004 0.000 1.572 165 H HN 0.472 nan 8.280 nan 0.000 0.524 166 N N 3.704 122.162 118.700 -0.404 0.000 2.716 166 N HA -0.186 4.554 4.740 -0.000 0.000 0.250 166 N C 0.986 176.418 175.510 -0.130 0.000 1.033 166 N CA 1.745 54.613 53.050 -0.303 0.000 0.727 166 N CB -1.333 36.910 38.487 -0.407 0.000 0.950 166 N HN 1.163 nan 8.380 nan 0.000 0.541 167 G N -1.548 107.208 108.800 -0.072 0.000 2.162 167 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.260 167 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.260 167 G C 0.125 175.018 174.900 -0.013 0.000 0.976 167 G CA 0.712 45.791 45.100 -0.034 0.000 0.655 167 G HN 0.634 nan 8.290 nan 0.000 0.533 168 R N -0.614 119.886 120.500 0.001 0.000 2.854 168 R HA 0.710 5.050 4.340 -0.000 0.000 0.271 168 R C -0.818 175.506 176.300 0.039 0.000 0.994 168 R CA -0.536 55.576 56.100 0.019 0.000 0.945 168 R CB 1.765 32.080 30.300 0.024 0.000 1.194 168 R HN 0.120 nan 8.270 nan 0.000 0.476 169 T N 0.413 114.988 114.554 0.035 0.000 2.887 169 T HA 0.420 4.770 4.350 -0.000 0.000 0.288 169 T C -1.238 173.486 174.700 0.038 0.000 1.021 169 T CA -0.589 61.535 62.100 0.039 0.000 1.000 169 T CB 1.729 70.614 68.868 0.028 0.000 1.034 169 T HN 0.454 nan 8.240 nan 0.000 0.467 170 D N 0.078 120.504 120.400 0.043 0.000 2.623 170 D HA 0.399 5.039 4.640 -0.000 0.000 0.241 170 D C -1.273 175.056 176.300 0.048 0.000 1.241 170 D CA -0.263 53.762 54.000 0.042 0.000 0.788 170 D CB 2.154 42.981 40.800 0.046 0.000 1.413 170 D HN 0.364 nan 8.370 nan 0.000 0.429 171 T N 1.866 116.451 114.554 0.052 0.000 2.756 171 T HA 0.608 4.958 4.350 -0.000 0.000 0.290 171 T C -0.243 174.529 174.700 0.119 0.000 0.985 171 T CA -0.466 61.679 62.100 0.076 0.000 0.955 171 T CB 0.339 69.232 68.868 0.040 0.000 0.930 171 T HN 0.145 nan 8.240 nan 0.000 0.451 172 L N 4.056 125.375 121.223 0.159 0.000 2.301 172 L HA 0.567 4.907 4.340 -0.000 0.000 0.264 172 L C -2.412 174.619 176.870 0.268 0.000 1.016 172 L CA -3.024 51.928 54.840 0.186 0.000 0.821 172 L CB 2.053 44.167 42.059 0.092 0.000 1.346 172 L HN 0.294 nan 8.230 nan 0.000 0.429 173 P HA -0.024 nan 4.420 nan 0.000 0.268 173 P C -1.117 176.262 177.300 0.132 0.000 1.205 173 P CA 0.026 63.209 63.100 0.139 0.000 0.771 173 P CB 0.213 32.010 31.700 0.162 0.000 0.858 174 Y N 5.038 125.343 120.300 0.009 0.000 2.526 174 Y HA 0.153 4.703 4.550 -0.000 0.000 0.330 174 Y C -1.850 174.110 175.900 0.099 0.000 1.156 174 Y CA -1.687 56.461 58.100 0.082 0.000 1.419 174 Y CB -0.280 38.272 38.460 0.153 0.000 1.250 174 Y HN 0.402 nan 8.280 nan 0.000 0.540 175 P HA -0.028 nan 4.420 nan 0.000 0.262 175 P C -1.191 176.256 177.300 0.246 0.000 1.182 175 P CA 0.371 63.511 63.100 0.067 0.000 0.761 175 P CB 0.442 32.094 31.700 -0.080 0.000 0.795 176 K N 3.390 123.894 120.400 0.173 0.000 2.182 176 K HA 0.347 4.667 4.320 -0.000 0.000 0.262 176 K C 0.006 176.664 176.600 0.098 0.000 0.957 176 K CA -0.349 56.014 56.287 0.127 0.000 0.842 176 K CB 1.603 34.130 32.500 0.045 0.000 1.099 176 K HN 0.437 nan 8.250 nan 0.000 0.438 177 Q N 1.126 120.970 119.800 0.074 0.000 3.484 177 Q HA 0.343 4.683 4.340 -0.000 0.000 0.255 177 Q C -0.879 175.120 176.000 -0.003 0.000 0.909 177 Q CA -0.465 55.366 55.803 0.046 0.000 0.774 177 Q CB 1.630 30.406 28.738 0.064 0.000 1.431 177 Q HN 0.682 nan 8.270 nan 0.000 0.423 178 A N 0.973 123.778 122.820 -0.026 0.000 2.351 178 A HA 0.430 4.750 4.320 -0.000 0.000 0.257 178 A C 0.822 178.372 177.584 -0.056 0.000 1.087 178 A CA -0.119 51.879 52.037 -0.065 0.000 0.798 178 A CB 0.463 19.425 19.000 -0.063 0.000 1.033 178 A HN 0.574 nan 8.150 nan 0.000 0.488 179 S N -0.394 115.262 115.700 -0.073 0.000 2.754 179 S HA 0.478 4.948 4.470 -0.000 0.000 0.247 179 S C 0.041 174.764 174.600 0.205 0.000 1.031 179 S CA 0.323 58.539 58.200 0.026 0.000 1.014 179 S CB -0.816 62.381 63.200 -0.005 0.000 0.918 179 S HN 1.817 nan 8.310 nan 0.000 0.519 180 S N -0.687 115.082 115.700 0.115 0.000 2.587 180 S HA 0.610 5.080 4.470 -0.000 0.000 0.269 180 S C -0.082 174.421 174.600 -0.163 0.000 1.154 180 S CA -0.888 57.295 58.200 -0.028 0.000 0.824 180 S CB -0.303 63.074 63.200 0.296 0.000 1.118 180 S HN 0.028 nan 8.310 nan 0.000 0.462 181 F N 0.244 120.158 119.950 -0.059 0.000 2.234 181 F HA -0.001 4.526 4.527 -0.000 0.000 0.299 181 F C 2.283 178.056 175.800 -0.046 0.000 1.087 181 F CA 1.560 59.532 58.000 -0.046 0.000 1.340 181 F CB -0.342 38.627 39.000 -0.052 0.000 1.031 181 F HN 0.811 nan 8.300 nan 0.000 0.500 182 Y N 0.637 120.982 120.300 0.076 0.000 2.114 182 Y HA -0.267 4.283 4.550 -0.000 0.000 0.284 182 Y C 2.343 178.192 175.900 -0.086 0.000 1.143 182 Y CA 1.890 59.977 58.100 -0.022 0.000 1.135 182 Y CB -1.165 37.233 38.460 -0.103 0.000 0.980 182 Y HN 0.064 nan 8.280 nan 0.000 0.499 183 H N -0.122 118.586 119.070 -0.605 0.000 2.387 183 H HA -0.112 4.443 4.556 -0.000 0.000 0.299 183 H C 2.240 177.274 175.328 -0.490 0.000 1.090 183 H CA 1.980 57.633 56.048 -0.658 0.000 1.332 183 H CB -0.329 29.295 29.762 -0.230 0.000 1.386 183 H HN 0.343 nan 8.280 nan 0.000 0.516 184 L N 0.136 121.215 121.223 -0.239 0.000 2.042 184 L HA -0.230 4.110 4.340 -0.000 0.000 0.210 184 L C 2.634 179.052 176.870 -0.754 0.000 1.076 184 L CA 1.510 56.128 54.840 -0.369 0.000 0.749 184 L CB -0.507 41.460 42.059 -0.153 0.000 0.893 184 L HN 0.408 nan 8.230 nan 0.000 0.432 185 S N -0.720 114.687 115.700 -0.487 0.000 2.400 185 S HA -0.186 4.284 4.470 -0.000 0.000 0.232 185 S C 2.018 176.431 174.600 -0.311 0.000 1.025 185 S CA 0.831 58.816 58.200 -0.358 0.000 0.993 185 S CB -0.227 62.908 63.200 -0.109 0.000 0.808 185 S HN 0.282 nan 8.310 nan 0.000 0.478 186 K N 1.087 121.257 120.400 -0.384 0.000 2.103 186 K HA 0.144 4.464 4.320 -0.000 0.000 0.204 186 K C 2.269 178.733 176.600 -0.226 0.000 1.052 186 K CA 1.051 57.173 56.287 -0.275 0.000 0.945 186 K CB -1.085 31.216 32.500 -0.331 0.000 0.722 186 K HN 0.389 nan 8.250 nan 0.000 0.443 187 V N 1.692 121.436 119.914 -0.284 0.000 2.332 187 V HA -0.257 3.863 4.120 -0.000 0.000 0.248 187 V C 2.280 178.349 176.094 -0.041 0.000 1.055 187 V CA 1.812 63.981 62.300 -0.218 0.000 1.038 187 V CB -0.676 31.053 31.823 -0.157 0.000 0.651 187 V HN 0.292 nan 8.190 nan 0.000 0.450 188 H N -0.026 119.049 119.070 0.009 0.000 2.321 188 H HA -0.123 4.433 4.556 -0.000 0.000 0.300 188 H C 2.238 177.588 175.328 0.037 0.000 1.087 188 H CA 1.609 57.699 56.048 0.070 0.000 1.319 188 H CB -0.717 29.070 29.762 0.041 0.000 1.379 188 H HN 0.419 nan 8.280 nan 0.000 0.501 189 D N 0.385 120.844 120.400 0.098 0.000 2.116 189 D HA -0.114 4.526 4.640 -0.000 0.000 0.193 189 D C 2.283 178.597 176.300 0.025 0.000 0.998 189 D CA 1.437 55.466 54.000 0.049 0.000 0.836 189 D CB -0.256 40.550 40.800 0.009 0.000 0.951 189 D HN 0.215 nan 8.370 nan 0.000 0.449 190 S N -0.461 115.240 115.700 0.001 0.000 2.368 190 S HA -0.146 4.323 4.470 -0.000 0.000 0.225 190 S C 1.740 176.373 174.600 0.055 0.000 1.030 190 S CA 0.907 59.141 58.200 0.057 0.000 0.999 190 S CB -0.356 62.832 63.200 -0.021 0.000 0.844 190 S HN 0.461 nan 8.310 nan 0.000 0.459 191 H N 1.369 120.486 119.070 0.078 0.000 2.353 191 H HA 0.021 4.577 4.556 -0.000 0.000 0.300 191 H C 2.154 177.481 175.328 -0.002 0.000 1.090 191 H CA 1.241 57.323 56.048 0.057 0.000 1.327 191 H CB -0.000 29.791 29.762 0.048 0.000 1.383 191 H HN 0.225 nan 8.280 nan 0.000 0.508 192 N N 0.595 119.356 118.700 0.101 0.000 2.084 192 N HA -0.128 4.612 4.740 -0.000 0.000 0.190 192 N C 1.904 177.358 175.510 -0.093 0.000 1.030 192 N CA 1.079 54.142 53.050 0.022 0.000 0.849 192 N CB -0.207 38.294 38.487 0.022 0.000 1.012 192 N HN 0.357 nan 8.380 nan 0.000 0.423 193 I N 0.984 121.426 120.570 -0.214 0.000 2.226 193 I HA -0.222 3.948 4.170 -0.000 0.000 0.245 193 I C 2.284 177.986 176.117 -0.692 0.000 1.100 193 I CA 0.975 61.995 61.300 -0.466 0.000 1.374 193 I CB -0.315 37.335 38.000 -0.585 0.000 1.057 193 I HN 0.055 nan 8.210 nan 0.000 0.413 194 A N 0.830 123.243 122.820 -0.679 0.000 1.908 194 A HA -0.276 4.044 4.320 -0.000 0.000 0.218 194 A C 2.242 179.740 177.584 -0.145 0.000 1.181 194 A CA 1.656 53.468 52.037 -0.374 0.000 0.627 194 A CB -0.996 18.115 19.000 0.185 0.000 0.818 194 A HN 0.489 nan 8.150 nan 0.000 0.445 195 F N 2.138 121.946 119.950 -0.237 0.000 2.102 195 F HA -0.192 4.335 4.527 -0.000 0.000 0.298 195 F C 2.641 178.193 175.800 -0.413 0.000 1.105 195 F CA 2.497 60.342 58.000 -0.259 0.000 1.239 195 F CB -0.930 37.915 39.000 -0.258 0.000 0.991 195 F HN 0.321 nan 8.300 nan 0.000 0.474 196 T N -2.224 111.844 114.554 -0.810 0.000 2.915 196 T HA -0.196 4.153 4.350 -0.000 0.000 0.269 196 T C 2.158 176.481 174.700 -0.628 0.000 1.071 196 T CA 1.410 62.832 62.100 -1.130 0.000 1.132 196 T CB -1.739 66.520 68.868 -1.014 0.000 0.878 196 T HN 0.423 nan 8.240 nan 0.000 0.479 197 C N 1.158 120.210 119.300 -0.414 0.000 2.429 197 C HA -0.009 4.450 4.460 -0.000 0.000 0.277 197 C C 3.216 178.096 174.990 -0.183 0.000 1.262 197 C CA 0.840 59.731 59.018 -0.211 0.000 1.733 197 C CB -0.860 26.808 27.740 -0.121 0.000 2.010 197 C HN 0.594 nan 8.230 nan 0.000 0.483 198 K N 0.394 120.656 120.400 -0.231 0.000 2.062 198 K HA 0.071 4.391 4.320 -0.000 0.000 0.205 198 K C 2.173 178.625 176.600 -0.246 0.000 1.051 198 K CA 1.168 57.350 56.287 -0.174 0.000 0.941 198 K CB -0.898 31.535 32.500 -0.111 0.000 0.719 198 K HN 0.681 nan 8.250 nan 0.000 0.440 199 A N -0.914 121.592 122.820 -0.522 0.000 1.970 199 A HA -0.026 4.294 4.320 -0.000 0.000 0.216 199 A C 1.575 179.092 177.584 -0.111 0.000 1.170 199 A CA 1.121 52.870 52.037 -0.479 0.000 0.645 199 A CB -0.315 18.022 19.000 -1.106 0.000 0.816 199 A HN 0.622 nan 8.150 nan 0.000 0.447 200 W N -2.022 119.085 121.300 -0.322 0.000 2.871 200 W HA 0.412 5.071 4.660 -0.000 0.000 0.340 200 W C 1.353 177.769 176.519 -0.171 0.000 1.058 200 W CA -0.033 57.167 57.345 -0.242 0.000 1.633 200 W CB -0.688 28.599 29.460 -0.288 0.000 1.067 200 W HN 0.595 nan 8.180 nan 0.000 0.554 201 G N 1.224 110.051 108.800 0.044 0.000 2.143 201 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.249 201 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.249 201 G C 0.217 175.135 174.900 0.030 0.000 0.981 201 G CA -0.307 44.806 45.100 0.022 0.000 0.665 201 G HN 0.003 nan 8.290 nan 0.000 0.528 202 I N 0.547 121.137 120.570 0.033 0.000 2.872 202 I HA 0.117 4.287 4.170 -0.000 0.000 0.291 202 I C 1.177 177.318 176.117 0.040 0.000 1.216 202 I CA 0.555 61.878 61.300 0.039 0.000 1.424 202 I CB 0.273 38.273 38.000 0.000 0.000 1.351 202 I HN 0.200 nan 8.210 nan 0.000 0.592 203 R N 4.468 125.019 120.500 0.085 0.000 2.295 203 R HA 0.748 5.088 4.340 -0.000 0.000 0.324 203 R C -0.677 175.772 176.300 0.249 0.000 0.968 203 R CA -0.542 55.630 56.100 0.121 0.000 0.837 203 R CB 1.691 32.039 30.300 0.079 0.000 1.133 203 R HN 0.770 nan 8.270 nan 0.000 0.450 204 A N 1.738 124.720 122.820 0.269 0.000 2.572 204 A HA 0.668 4.988 4.320 -0.000 0.000 0.295 204 A C -0.957 176.841 177.584 0.357 0.000 1.072 204 A CA -0.711 51.507 52.037 0.303 0.000 0.691 204 A CB 2.234 21.321 19.000 0.144 0.000 1.291 204 A HN 0.511 nan 8.150 nan 0.000 0.404 205 T N 1.586 116.260 114.554 0.200 0.000 2.847 205 T HA 0.441 4.791 4.350 -0.000 0.000 0.291 205 T C -1.444 173.211 174.700 -0.074 0.000 0.998 205 T CA -0.203 61.871 62.100 -0.044 0.000 0.967 205 T CB 1.191 69.960 68.868 -0.165 0.000 0.954 205 T HN 0.583 nan 8.240 nan 0.000 0.441 206 D N 2.969 123.286 120.400 -0.139 0.000 2.280 206 D HA 0.314 4.954 4.640 -0.000 0.000 0.243 206 D C -0.432 175.773 176.300 -0.160 0.000 1.129 206 D CA -0.420 53.528 54.000 -0.086 0.000 0.848 206 D CB 0.704 41.404 40.800 -0.167 0.000 1.107 206 D HN 0.390 nan 8.370 nan 0.000 0.471 207 L N 4.177 125.349 121.223 -0.085 0.000 2.270 207 L HA 0.313 4.653 4.340 -0.000 0.000 0.286 207 L C 0.192 177.082 176.870 0.032 0.000 1.059 207 L CA -0.662 54.177 54.840 -0.002 0.000 0.839 207 L CB 0.442 42.503 42.059 0.003 0.000 1.221 207 L HN 0.133 nan 8.230 nan 0.000 0.431 208 N N 3.878 122.621 118.700 0.072 0.000 2.555 208 N HA 0.076 4.816 4.740 -0.000 0.000 0.244 208 N C -0.214 175.396 175.510 0.166 0.000 1.114 208 N CA 0.069 53.170 53.050 0.085 0.000 0.963 208 N CB 0.819 39.358 38.487 0.086 0.000 1.276 208 N HN 0.585 nan 8.380 nan 0.000 0.510 209 Q N 0.574 120.456 119.800 0.136 0.000 2.299 209 Q HA 0.466 4.806 4.340 -0.000 0.000 0.246 209 Q C 0.615 176.702 176.000 0.145 0.000 0.935 209 Q CA -0.720 55.178 55.803 0.158 0.000 0.887 209 Q CB 0.968 29.781 28.738 0.125 0.000 1.223 209 Q HN 0.561 nan 8.270 nan 0.000 0.439 210 G N 1.122 110.016 108.800 0.156 0.000 2.535 210 G HA2 0.288 4.248 3.960 -0.000 0.000 0.282 210 G HA3 0.288 4.248 3.960 -0.000 0.000 0.282 210 G C -0.672 174.210 174.900 -0.031 0.000 1.350 210 G CA -0.651 44.456 45.100 0.012 0.000 1.039 210 G HN 0.554 nan 8.290 nan 0.000 0.509 211 V N -0.054 119.729 119.914 -0.218 0.000 2.572 211 V HA 0.158 4.278 4.120 -0.000 0.000 0.291 211 V C 0.520 176.661 176.094 0.080 0.000 1.039 211 V CA -0.335 61.884 62.300 -0.135 0.000 1.055 211 V CB 1.031 32.617 31.823 -0.395 0.000 0.969 211 V HN 0.368 nan 8.190 nan 0.000 0.482 212 V N 6.284 126.285 119.914 0.144 0.000 2.567 212 V HA 0.461 4.581 4.120 -0.000 0.000 0.289 212 V C -0.388 175.865 176.094 0.264 0.000 1.049 212 V CA -0.392 61.986 62.300 0.130 0.000 0.969 212 V CB 1.164 33.059 31.823 0.120 0.000 0.995 212 V HN 0.865 nan 8.190 nan 0.000 0.471 213 Y N 1.070 121.496 120.300 0.211 0.000 2.545 213 Y HA 0.949 5.499 4.550 -0.000 0.000 0.348 213 Y C 0.060 176.037 175.900 0.129 0.000 1.002 213 Y CA -0.833 57.375 58.100 0.180 0.000 1.039 213 Y CB 1.701 40.243 38.460 0.136 0.000 1.271 213 Y HN 1.137 nan 8.280 nan 0.000 0.467 214 G N -0.099 108.891 108.800 0.317 0.000 2.570 214 G HA2 0.071 4.031 3.960 -0.000 0.000 0.686 214 G HA3 0.071 4.031 3.960 -0.000 0.000 0.686 214 G C -1.027 173.934 174.900 0.102 0.000 1.257 214 G CA -0.270 44.924 45.100 0.157 0.000 0.846 214 G HN 1.576 nan 8.290 nan 0.000 0.627 215 V N -0.051 119.831 119.914 -0.053 0.000 3.480 215 V HA 0.379 4.499 4.120 -0.000 0.000 0.263 215 V C 0.895 176.891 176.094 -0.163 0.000 1.442 215 V CA 1.773 64.017 62.300 -0.093 0.000 1.053 215 V CB -0.100 31.550 31.823 -0.290 0.000 0.846 215 V HN 0.656 nan 8.190 nan 0.000 0.440 216 K N 2.062 122.346 120.400 -0.193 0.000 2.172 216 K HA 0.573 4.893 4.320 -0.000 0.000 0.276 216 K C -0.266 176.246 176.600 -0.147 0.000 1.013 216 K CA 0.127 56.323 56.287 -0.151 0.000 0.913 216 K CB 1.540 33.962 32.500 -0.129 0.000 1.055 216 K HN 0.490 nan 8.250 nan 0.000 0.461 217 T N -2.019 112.459 114.554 -0.127 0.000 2.901 217 T HA 0.200 4.550 4.350 -0.000 0.000 0.293 217 T C 0.378 175.032 174.700 -0.075 0.000 1.084 217 T CA -0.905 61.105 62.100 -0.149 0.000 1.008 217 T CB 1.404 70.148 68.868 -0.206 0.000 1.170 217 T HN 0.328 nan 8.240 nan 0.000 0.509 218 D N 0.697 121.066 120.400 -0.052 0.000 2.123 218 D HA -0.093 4.547 4.640 -0.000 0.000 0.196 218 D C 1.712 178.045 176.300 0.055 0.000 0.992 218 D CA 1.586 55.598 54.000 0.019 0.000 0.833 218 D CB -0.001 40.830 40.800 0.053 0.000 0.954 218 D HN 0.722 nan 8.370 nan 0.000 0.455 219 E N -0.276 119.938 120.200 0.024 0.000 2.072 219 E HA -0.086 4.264 4.350 -0.000 0.000 0.190 219 E C 2.182 178.803 176.600 0.033 0.000 0.982 219 E CA 1.483 57.911 56.400 0.046 0.000 0.803 219 E CB -0.434 29.174 29.700 -0.153 0.000 0.755 219 E HN 0.381 nan 8.360 nan 0.000 0.453 220 T N -1.382 113.145 114.554 -0.045 0.000 3.035 220 T HA -0.073 4.277 4.350 -0.000 0.000 0.268 220 T C 1.553 176.328 174.700 0.126 0.000 1.109 220 T CA 0.899 63.026 62.100 0.045 0.000 1.119 220 T CB -0.041 68.842 68.868 0.025 0.000 0.900 220 T HN -0.069 nan 8.240 nan 0.000 0.503 221 E N 0.376 120.635 120.200 0.098 0.000 2.489 221 E HA 0.317 4.667 4.350 -0.000 0.000 0.193 221 E C 1.818 178.506 176.600 0.146 0.000 1.057 221 E CA 0.047 56.517 56.400 0.116 0.000 0.866 221 E CB -0.474 29.273 29.700 0.079 0.000 0.916 221 E HN 0.748 nan 8.360 nan 0.000 0.500 222 M N -0.055 119.658 119.600 0.188 0.000 2.476 222 M HA 0.025 4.505 4.480 -0.000 0.000 0.262 222 M C 0.946 177.406 176.300 0.266 0.000 1.079 222 M CA 1.132 56.560 55.300 0.214 0.000 1.104 222 M CB 0.205 32.960 32.600 0.259 0.000 1.409 222 M HN 0.216 nan 8.290 nan 0.000 0.467 223 H N -1.183 117.986 119.070 0.164 0.000 3.094 223 H HA 0.016 4.572 4.556 -0.000 0.000 0.335 223 H C 0.095 175.518 175.328 0.159 0.000 1.254 223 H CA 0.536 56.674 56.048 0.150 0.000 1.240 223 H CB 1.346 31.200 29.762 0.154 0.000 1.936 223 H HN -0.007 nan 8.280 nan 0.000 0.536 224 E N 1.732 121.871 120.200 -0.102 0.000 2.160 224 E HA -0.158 4.192 4.350 -0.000 0.000 0.195 224 E C 0.890 177.637 176.600 0.244 0.000 0.991 224 E CA 1.743 58.194 56.400 0.085 0.000 0.810 224 E CB -0.412 29.284 29.700 -0.007 0.000 0.742 224 E HN 0.775 nan 8.360 nan 0.000 0.466 225 E N 0.040 120.528 120.200 0.479 0.000 2.418 225 E HA 0.065 4.415 4.350 -0.000 0.000 0.197 225 E C 1.855 178.604 176.600 0.248 0.000 1.026 225 E CA 0.765 57.345 56.400 0.299 0.000 0.862 225 E CB -0.184 29.665 29.700 0.247 0.000 0.799 225 E HN 0.477 nan 8.360 nan 0.000 0.518 226 L N 0.265 121.696 121.223 0.347 0.000 2.592 226 L HA 0.128 4.467 4.340 -0.000 0.000 0.227 226 L C 1.201 178.326 176.870 0.425 0.000 1.127 226 L CA -0.247 54.861 54.840 0.447 0.000 0.884 226 L CB -0.011 42.309 42.059 0.434 0.000 1.065 226 L HN -0.063 nan 8.230 nan 0.000 0.457 227 R N 1.479 122.135 120.500 0.259 0.000 2.583 227 R HA -0.049 4.291 4.340 -0.000 0.000 0.274 227 R C 0.306 176.714 176.300 0.182 0.000 0.998 227 R CA 0.092 56.314 56.100 0.203 0.000 1.081 227 R CB 0.368 30.763 30.300 0.159 0.000 0.940 227 R HN 0.075 nan 8.270 nan 0.000 0.413 228 N N 1.749 120.561 118.700 0.186 0.000 2.408 228 N HA 0.072 4.812 4.740 -0.000 0.000 0.260 228 N C -0.702 174.872 175.510 0.107 0.000 1.242 228 N CA -0.362 52.802 53.050 0.190 0.000 0.959 228 N CB 0.812 39.410 38.487 0.185 0.000 1.201 228 N HN 0.529 nan 8.380 nan 0.000 0.511 229 R N 0.651 121.211 120.500 0.101 0.000 2.531 229 R HA 0.474 4.814 4.340 -0.000 0.000 0.273 229 R C -0.643 175.672 176.300 0.025 0.000 1.070 229 R CA -0.541 55.571 56.100 0.020 0.000 1.112 229 R CB 0.632 30.898 30.300 -0.056 0.000 1.049 229 R HN 0.313 nan 8.270 nan 0.000 0.508 230 L N 3.027 124.234 121.223 -0.026 0.000 2.457 230 L HA 0.360 4.700 4.340 -0.000 0.000 0.266 230 L C -1.558 175.292 176.870 -0.032 0.000 0.979 230 L CA -0.501 54.315 54.840 -0.039 0.000 0.857 230 L CB 1.749 43.864 42.059 0.093 0.000 1.213 230 L HN 0.854 nan 8.230 nan 0.000 0.418 231 D N 4.755 125.057 120.400 -0.164 0.000 2.256 231 D HA 0.240 4.880 4.640 -0.000 0.000 0.250 231 D C 0.084 176.356 176.300 -0.046 0.000 1.093 231 D CA 0.131 54.041 54.000 -0.151 0.000 0.882 231 D CB 1.598 42.288 40.800 -0.183 0.000 1.185 231 D HN 0.619 nan 8.370 nan 0.000 0.437 232 Y N -1.215 119.081 120.300 -0.006 0.000 2.540 232 Y HA 0.153 4.702 4.550 -0.000 0.000 0.257 232 Y C 0.126 176.042 175.900 0.027 0.000 1.090 232 Y CA -0.889 57.218 58.100 0.011 0.000 1.242 232 Y CB -0.315 38.158 38.460 0.021 0.000 1.325 232 Y HN 0.152 nan 8.280 nan 0.000 0.544 233 D N 1.405 121.538 120.400 -0.446 0.000 2.363 233 D HA 0.334 4.974 4.640 -0.000 0.000 0.240 233 D C 1.367 177.651 176.300 -0.028 0.000 1.236 233 D CA 0.175 54.053 54.000 -0.203 0.000 0.927 233 D CB 1.256 41.922 40.800 -0.224 0.000 1.150 233 D HN 0.208 nan 8.370 nan 0.000 0.458 234 A N 0.460 123.293 122.820 0.021 0.000 2.206 234 A HA 0.088 4.408 4.320 -0.000 0.000 0.211 234 A C 1.695 179.294 177.584 0.025 0.000 1.158 234 A CA 0.297 52.376 52.037 0.068 0.000 0.761 234 A CB -0.463 18.598 19.000 0.102 0.000 0.801 234 A HN 0.409 nan 8.150 nan 0.000 0.473 235 V N -2.184 117.698 119.914 -0.054 0.000 2.436 235 V HA 0.010 4.130 4.120 -0.000 0.000 0.240 235 V C 1.787 177.646 176.094 -0.391 0.000 1.040 235 V CA 1.435 63.598 62.300 -0.228 0.000 1.052 235 V CB -0.691 30.947 31.823 -0.309 0.000 0.707 235 V HN 0.546 nan 8.190 nan 0.000 0.469 236 F N 0.692 120.623 119.950 -0.031 0.000 2.717 236 F HA 0.468 4.995 4.527 -0.000 0.000 0.295 236 F C 1.639 177.372 175.800 -0.112 0.000 1.117 236 F CA 0.002 57.955 58.000 -0.079 0.000 1.361 236 F CB -0.500 38.433 39.000 -0.112 0.000 1.112 236 F HN 0.153 nan 8.300 nan 0.000 0.594 237 G N 0.662 109.482 108.800 0.034 0.000 2.544 237 G HA2 0.410 4.370 3.960 -0.000 0.000 0.242 237 G HA3 0.410 4.370 3.960 -0.000 0.000 0.242 237 G C -0.013 174.880 174.900 -0.012 0.000 1.247 237 G CA 0.021 45.114 45.100 -0.012 0.000 0.840 237 G HN 0.147 nan 8.290 nan 0.000 0.578 238 T N -1.872 112.665 114.554 -0.028 0.000 2.940 238 T HA 0.626 4.976 4.350 -0.000 0.000 0.288 238 T C 1.570 176.213 174.700 -0.094 0.000 1.045 238 T CA 0.190 62.271 62.100 -0.031 0.000 1.018 238 T CB 1.623 70.499 68.868 0.013 0.000 1.151 238 T HN 0.873 nan 8.240 nan 0.000 0.529 239 A N 0.492 123.220 122.820 -0.153 0.000 1.859 239 A HA -0.043 4.277 4.320 -0.000 0.000 0.217 239 A C 2.138 179.360 177.584 -0.602 0.000 1.198 239 A CA 1.950 53.710 52.037 -0.462 0.000 0.629 239 A CB -1.190 17.553 19.000 -0.428 0.000 0.830 239 A HN 0.793 nan 8.150 nan 0.000 0.446 240 L N 0.180 121.240 121.223 -0.272 0.000 2.044 240 L HA -0.106 4.234 4.340 -0.000 0.000 0.205 240 L C 1.894 178.720 176.870 -0.073 0.000 1.075 240 L CA 2.175 56.868 54.840 -0.244 0.000 0.747 240 L CB -0.979 40.946 42.059 -0.224 0.000 0.903 240 L HN 0.351 nan 8.230 nan 0.000 0.435 241 N N 0.025 118.736 118.700 0.018 0.000 2.104 241 N HA -0.185 4.555 4.740 -0.000 0.000 0.190 241 N C 1.958 177.516 175.510 0.080 0.000 1.024 241 N CA 1.412 54.504 53.050 0.070 0.000 0.853 241 N CB -0.271 38.258 38.487 0.069 0.000 1.008 241 N HN 0.376 nan 8.380 nan 0.000 0.424 242 R N -0.263 120.258 120.500 0.036 0.000 2.081 242 R HA -0.037 4.303 4.340 -0.000 0.000 0.235 242 R C 1.931 178.370 176.300 0.231 0.000 1.131 242 R CA 0.977 57.144 56.100 0.111 0.000 0.960 242 R CB -0.281 30.048 30.300 0.048 0.000 0.856 242 R HN 0.150 nan 8.270 nan 0.000 0.436 243 F N 0.348 120.288 119.950 -0.016 0.000 2.171 243 F HA -0.209 4.318 4.527 -0.000 0.000 0.300 243 F C 2.493 178.282 175.800 -0.018 0.000 1.090 243 F CA 0.225 58.205 58.000 -0.033 0.000 1.293 243 F CB -1.096 37.857 39.000 -0.077 0.000 1.013 243 F HN 0.070 nan 8.300 nan 0.000 0.486 244 C N -0.704 118.706 119.300 0.184 0.000 2.446 244 C HA -0.094 4.365 4.460 -0.000 0.000 0.277 244 C C 2.943 177.992 174.990 0.098 0.000 1.275 244 C CA 0.683 59.767 59.018 0.111 0.000 1.727 244 C CB -1.050 26.746 27.740 0.094 0.000 2.010 244 C HN 0.247 nan 8.230 nan 0.000 0.486 245 V N 0.360 120.336 119.914 0.104 0.000 2.358 245 V HA -0.241 3.879 4.120 -0.000 0.000 0.246 245 V C 2.419 178.527 176.094 0.023 0.000 1.047 245 V CA 1.805 64.132 62.300 0.044 0.000 1.035 245 V CB -0.802 31.029 31.823 0.013 0.000 0.658 245 V HN 0.601 nan 8.190 nan 0.000 0.452 246 Q N -0.036 119.803 119.800 0.065 0.000 2.061 246 Q HA -0.195 4.145 4.340 -0.000 0.000 0.204 246 Q C 2.443 178.480 176.000 0.063 0.000 0.984 246 Q CA 1.931 57.774 55.803 0.067 0.000 0.846 246 Q CB -0.476 28.312 28.738 0.083 0.000 0.902 246 Q HN 0.669 nan 8.270 nan 0.000 0.421 247 A N 1.115 123.960 122.820 0.042 0.000 1.883 247 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 247 A C 2.312 179.907 177.584 0.018 0.000 1.186 247 A CA 1.778 53.825 52.037 0.016 0.000 0.624 247 A CB -0.983 18.023 19.000 0.009 0.000 0.822 247 A HN 0.424 nan 8.150 nan 0.000 0.444 248 A N -0.327 122.507 122.820 0.023 0.000 1.972 248 A HA 0.014 4.334 4.320 -0.000 0.000 0.219 248 A C 2.068 179.653 177.584 0.002 0.000 1.169 248 A CA 2.044 54.089 52.037 0.013 0.000 0.635 248 A CB -0.925 18.088 19.000 0.021 0.000 0.810 248 A HN 1.235 nan 8.150 nan 0.000 0.446 249 V N -4.248 115.669 119.914 0.006 0.000 3.647 249 V HA 0.544 4.664 4.120 -0.000 0.000 0.279 249 V C 1.235 177.346 176.094 0.029 0.000 1.314 249 V CA 0.658 62.962 62.300 0.007 0.000 1.125 249 V CB -0.743 31.076 31.823 -0.007 0.000 0.907 249 V HN 1.506 nan 8.190 nan 0.000 0.434 250 G N 0.281 109.100 108.800 0.031 0.000 2.137 250 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.237 250 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.237 250 G C 0.064 174.984 174.900 0.033 0.000 1.002 250 G CA 0.441 45.553 45.100 0.020 0.000 0.702 250 G HN 0.898 nan 8.290 nan 0.000 0.515 251 H N 0.970 120.030 119.070 -0.017 0.000 2.473 251 H HA 0.474 5.029 4.556 -0.000 0.000 0.327 251 H C -2.342 172.967 175.328 -0.032 0.000 1.105 251 H CA -1.573 54.468 56.048 -0.010 0.000 1.280 251 H CB 1.652 31.422 29.762 0.013 0.000 1.450 251 H HN 0.078 nan 8.280 nan 0.000 0.492 252 P HA 0.011 nan 4.420 nan 0.000 0.268 252 P C -0.035 177.319 177.300 0.091 0.000 1.205 252 P CA -0.069 63.020 63.100 -0.018 0.000 0.771 252 P CB 0.659 32.304 31.700 -0.092 0.000 0.858 253 L N 2.201 123.350 121.223 -0.123 0.000 2.499 253 L HA 0.069 4.409 4.340 -0.000 0.000 0.273 253 L C 0.975 177.702 176.870 -0.239 0.000 1.195 253 L CA 0.187 54.797 54.840 -0.384 0.000 0.882 253 L CB -0.344 41.209 42.059 -0.843 0.000 1.133 253 L HN 0.442 nan 8.230 nan 0.000 0.483 254 T N 0.422 114.945 114.554 -0.051 0.000 3.176 254 T HA 0.329 4.679 4.350 -0.000 0.000 0.301 254 T C -0.049 174.775 174.700 0.207 0.000 1.115 254 T CA -0.761 61.447 62.100 0.181 0.000 1.027 254 T CB -0.121 68.942 68.868 0.325 0.000 1.063 254 T HN 0.215 nan 8.240 nan 0.000 0.669 255 V N 5.218 125.205 119.914 0.122 0.000 2.427 255 V HA 0.181 4.301 4.120 -0.000 0.000 0.268 255 V C -0.219 176.033 176.094 0.263 0.000 1.046 255 V CA -0.896 61.496 62.300 0.153 0.000 0.970 255 V CB -0.651 31.213 31.823 0.068 0.000 1.001 255 V HN 0.657 nan 8.190 nan 0.000 0.476 256 Y N 4.055 124.407 120.300 0.087 0.000 2.393 256 Y HA 0.530 5.080 4.550 -0.000 0.000 0.338 256 Y C 1.177 177.080 175.900 0.004 0.000 1.029 256 Y CA 0.262 58.376 58.100 0.023 0.000 1.239 256 Y CB 0.309 38.757 38.460 -0.019 0.000 1.170 256 Y HN 0.959 nan 8.280 nan 0.000 0.515 257 G N 3.852 112.739 108.800 0.146 0.000 2.564 257 G HA2 -0.361 3.598 3.960 -0.000 0.000 0.273 257 G HA3 -0.361 3.598 3.960 -0.000 0.000 0.273 257 G C 1.104 176.044 174.900 0.068 0.000 1.242 257 G CA 0.416 45.560 45.100 0.073 0.000 0.951 257 G HN 0.638 nan 8.290 nan 0.000 0.564 258 K N 1.336 121.766 120.400 0.049 0.000 2.283 258 K HA 0.215 4.535 4.320 -0.000 0.000 0.202 258 K C 2.102 178.727 176.600 0.041 0.000 1.048 258 K CA 1.352 57.663 56.287 0.039 0.000 0.948 258 K CB -0.293 32.226 32.500 0.031 0.000 0.742 258 K HN 2.001 nan 8.250 nan 0.000 0.458 259 G N 0.143 108.976 108.800 0.054 0.000 2.176 259 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.253 259 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.253 259 G C 0.731 175.650 174.900 0.031 0.000 0.979 259 G CA 0.198 45.329 45.100 0.052 0.000 0.641 259 G HN 0.465 nan 8.290 nan 0.000 0.530 260 G N -0.319 108.492 108.800 0.019 0.000 2.920 260 G HA2 0.332 4.292 3.960 -0.000 0.000 0.208 260 G HA3 0.332 4.292 3.960 -0.000 0.000 0.208 260 G C 0.684 175.549 174.900 -0.058 0.000 1.159 260 G CA 0.558 45.643 45.100 -0.025 0.000 0.784 260 G HN 0.590 nan 8.290 nan 0.000 0.535 261 Q N 1.300 121.120 119.800 0.033 0.000 2.262 261 Q HA 0.294 4.634 4.340 -0.000 0.000 0.298 261 Q C -0.171 175.847 176.000 0.030 0.000 1.083 261 Q CA 0.680 56.552 55.803 0.115 0.000 0.962 261 Q CB 0.541 29.316 28.738 0.062 0.000 1.104 261 Q HN 0.057 nan 8.270 nan 0.000 0.376 262 T N 4.627 119.180 114.554 -0.001 0.000 2.829 262 T HA 0.709 5.059 4.350 -0.000 0.000 0.280 262 T C -0.316 174.083 174.700 -0.501 0.000 0.999 262 T CA -0.967 61.012 62.100 -0.202 0.000 0.983 262 T CB 0.952 69.637 68.868 -0.304 0.000 0.968 262 T HN 0.323 nan 8.240 nan 0.000 0.446 263 R N 0.757 121.069 120.500 -0.313 0.000 2.764 263 R HA 0.643 4.983 4.340 -0.000 0.000 0.270 263 R C -0.053 176.062 176.300 -0.308 0.000 1.014 263 R CA -0.942 54.880 56.100 -0.464 0.000 0.904 263 R CB 1.374 31.424 30.300 -0.417 0.000 1.236 263 R HN 0.796 nan 8.270 nan 0.000 0.466 264 G N 0.471 108.938 108.800 -0.554 0.000 2.420 264 G HA2 0.525 4.485 3.960 -0.000 0.000 0.284 264 G HA3 0.525 4.485 3.960 -0.000 0.000 0.284 264 G C -1.205 173.470 174.900 -0.375 0.000 1.177 264 G CA 0.046 44.701 45.100 -0.742 0.000 0.841 264 G HN 0.294 nan 8.290 nan 0.000 0.527 265 Y N -0.415 119.986 120.300 0.169 0.000 2.576 265 Y HA 0.693 5.243 4.550 -0.000 0.000 0.346 265 Y C 0.236 176.375 175.900 0.399 0.000 1.018 265 Y CA -0.915 57.393 58.100 0.347 0.000 1.050 265 Y CB 2.570 41.356 38.460 0.543 0.000 1.280 265 Y HN 0.687 nan 8.280 nan 0.000 0.474 266 L N -0.912 120.537 121.223 0.376 0.000 2.582 266 L HA 0.636 4.976 4.340 -0.000 0.000 0.257 266 L C -1.525 174.965 176.870 -0.633 0.000 0.974 266 L CA -1.039 53.837 54.840 0.060 0.000 0.851 266 L CB 2.285 44.388 42.059 0.073 0.000 1.424 266 L HN 0.463 nan 8.230 nan 0.000 0.412 267 D N 1.243 121.188 120.400 -0.759 0.000 2.382 267 D HA 0.096 4.736 4.640 -0.000 0.000 0.245 267 D C 0.930 176.947 176.300 -0.471 0.000 1.120 267 D CA 0.026 53.492 54.000 -0.891 0.000 0.890 267 D CB 1.791 42.368 40.800 -0.371 0.000 1.201 267 D HN 0.746 nan 8.370 nan 0.000 0.433 268 I N 4.248 124.569 120.570 -0.415 0.000 2.399 268 I HA -0.245 3.925 4.170 -0.000 0.000 0.254 268 I C 2.216 178.134 176.117 -0.333 0.000 1.146 268 I CA 1.365 62.449 61.300 -0.360 0.000 1.412 268 I CB 0.006 37.761 38.000 -0.409 0.000 1.076 268 I HN 0.396 nan 8.210 nan 0.000 0.432 269 R N 0.134 120.420 120.500 -0.357 0.000 2.120 269 R HA -0.136 4.204 4.340 -0.000 0.000 0.234 269 R C 1.611 177.737 176.300 -0.289 0.000 1.123 269 R CA 1.509 57.370 56.100 -0.397 0.000 0.975 269 R CB -0.379 29.535 30.300 -0.645 0.000 0.866 269 R HN 0.427 nan 8.270 nan 0.000 0.446 270 D N -0.639 119.639 120.400 -0.203 0.000 2.249 270 D HA -0.045 4.595 4.640 -0.000 0.000 0.205 270 D C 1.616 177.861 176.300 -0.091 0.000 0.962 270 D CA 1.013 54.962 54.000 -0.085 0.000 0.860 270 D CB -0.069 40.713 40.800 -0.030 0.000 0.955 270 D HN 0.091 nan 8.370 nan 0.000 0.505 271 T N 0.937 115.415 114.554 -0.126 0.000 2.684 271 T HA -0.145 4.205 4.350 -0.000 0.000 0.267 271 T C 2.259 176.923 174.700 -0.061 0.000 1.036 271 T CA 1.873 63.929 62.100 -0.072 0.000 1.148 271 T CB -0.317 68.483 68.868 -0.113 0.000 0.863 271 T HN 0.171 nan 8.240 nan 0.000 0.436 272 V N 0.442 120.262 119.914 -0.157 0.000 2.515 272 V HA -0.144 3.976 4.120 -0.000 0.000 0.250 272 V C 2.330 178.347 176.094 -0.128 0.000 1.058 272 V CA 1.899 64.099 62.300 -0.167 0.000 1.064 272 V CB -0.936 30.677 31.823 -0.351 0.000 0.675 272 V HN 0.437 nan 8.190 nan 0.000 0.461 273 Q N -0.568 119.136 119.800 -0.160 0.000 2.079 273 Q HA -0.177 4.163 4.340 -0.000 0.000 0.200 273 Q C 2.263 178.283 176.000 0.034 0.000 0.974 273 Q CA 2.521 58.299 55.803 -0.042 0.000 0.840 273 Q CB -0.247 28.472 28.738 -0.031 0.000 0.898 273 Q HN 0.755 nan 8.270 nan 0.000 0.430 274 C N -0.413 118.901 119.300 0.023 0.000 2.446 274 C HA -0.061 4.399 4.460 -0.000 0.000 0.277 274 C C 2.636 177.682 174.990 0.093 0.000 1.275 274 C CA 0.470 59.524 59.018 0.061 0.000 1.727 274 C CB -0.768 27.009 27.740 0.062 0.000 2.010 274 C HN 0.418 nan 8.230 nan 0.000 0.486 275 V N 0.811 120.769 119.914 0.073 0.000 2.343 275 V HA -0.197 3.923 4.120 -0.000 0.000 0.247 275 V C 2.710 178.834 176.094 0.051 0.000 1.051 275 V CA 2.010 64.344 62.300 0.057 0.000 1.036 275 V CB -0.677 31.189 31.823 0.071 0.000 0.654 275 V HN 0.542 nan 8.190 nan 0.000 0.451 276 E N 0.209 120.456 120.200 0.079 0.000 2.077 276 E HA -0.198 4.152 4.350 -0.000 0.000 0.193 276 E C 2.172 178.840 176.600 0.112 0.000 0.989 276 E CA 1.492 57.939 56.400 0.078 0.000 0.800 276 E CB -0.162 29.650 29.700 0.188 0.000 0.746 276 E HN 0.610 nan 8.360 nan 0.000 0.452 277 I N 0.720 121.364 120.570 0.123 0.000 2.226 277 I HA -0.273 3.897 4.170 -0.000 0.000 0.245 277 I C 2.551 178.775 176.117 0.178 0.000 1.100 277 I CA 1.094 62.472 61.300 0.131 0.000 1.374 277 I CB -0.340 37.718 38.000 0.096 0.000 1.057 277 I HN 0.062 nan 8.210 nan 0.000 0.413 278 A N 0.797 123.743 122.820 0.211 0.000 1.933 278 A HA -0.151 4.169 4.320 -0.000 0.000 0.218 278 A C 2.273 180.018 177.584 0.269 0.000 1.175 278 A CA 1.400 53.607 52.037 0.283 0.000 0.628 278 A CB -0.702 18.427 19.000 0.215 0.000 0.814 278 A HN 0.387 nan 8.150 nan 0.000 0.444 279 I N -0.478 120.188 120.570 0.160 0.000 2.286 279 I HA -0.211 3.959 4.170 -0.000 0.000 0.245 279 I C 2.846 179.085 176.117 0.203 0.000 1.104 279 I CA 1.016 62.410 61.300 0.157 0.000 1.397 279 I CB -0.224 37.746 38.000 -0.049 0.000 1.072 279 I HN 0.335 nan 8.210 nan 0.000 0.417 280 A N 0.367 123.303 122.820 0.193 0.000 2.066 280 A HA -0.070 4.250 4.320 -0.000 0.000 0.218 280 A C 0.611 178.279 177.584 0.140 0.000 1.157 280 A CA 1.102 53.257 52.037 0.196 0.000 0.670 280 A CB -0.591 18.524 19.000 0.193 0.000 0.804 280 A HN 0.489 nan 8.150 nan 0.000 0.453 281 N N 0.529 119.313 118.700 0.141 0.000 2.841 281 N HA 0.297 5.037 4.740 -0.000 0.000 0.257 281 N C -3.029 172.532 175.510 0.085 0.000 1.396 281 N CA -1.142 51.971 53.050 0.105 0.000 0.823 281 N CB 1.521 40.078 38.487 0.118 0.000 1.162 281 N HN 0.255 nan 8.380 nan 0.000 0.503 282 P HA 0.137 nan 4.420 nan 0.000 0.272 282 P C -0.346 176.758 177.300 -0.326 0.000 1.230 282 P CA -0.343 62.569 63.100 -0.314 0.000 0.788 282 P CB 0.858 32.350 31.700 -0.346 0.000 0.949 283 A N 2.807 125.281 122.820 -0.575 0.000 2.425 283 A HA 0.168 4.488 4.320 -0.000 0.000 0.242 283 A C 0.523 178.009 177.584 -0.164 0.000 1.077 283 A CA -0.086 51.824 52.037 -0.213 0.000 0.781 283 A CB -0.261 18.698 19.000 -0.067 0.000 1.020 283 A HN 0.487 nan 8.150 nan 0.000 0.494 284 K N 0.655 121.022 120.400 -0.056 0.000 2.107 284 K HA 0.498 4.818 4.320 -0.000 0.000 0.251 284 K C 0.363 176.958 176.600 -0.008 0.000 1.012 284 K CA -0.083 56.185 56.287 -0.031 0.000 0.920 284 K CB 0.855 33.349 32.500 -0.010 0.000 1.033 284 K HN 0.805 nan 8.250 nan 0.000 0.478 285 A N 0.692 123.511 122.820 -0.002 0.000 2.546 285 A HA 0.319 4.639 4.320 -0.000 0.000 0.243 285 A C 1.204 178.796 177.584 0.013 0.000 1.063 285 A CA 0.894 52.937 52.037 0.010 0.000 0.757 285 A CB -1.015 17.989 19.000 0.008 0.000 0.991 285 A HN 0.914 nan 8.150 nan 0.000 0.503 286 G N 1.103 109.913 108.800 0.017 0.000 2.184 286 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.264 286 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.264 286 G C 0.177 175.100 174.900 0.037 0.000 0.975 286 G CA 0.666 45.772 45.100 0.011 0.000 0.642 286 G HN 1.134 nan 8.290 nan 0.000 0.536 287 E N -0.211 120.025 120.200 0.060 0.000 2.197 287 E HA 0.568 4.918 4.350 -0.000 0.000 0.281 287 E C -1.035 175.693 176.600 0.213 0.000 0.995 287 E CA -1.107 55.353 56.400 0.100 0.000 0.808 287 E CB 0.385 30.121 29.700 0.060 0.000 1.093 287 E HN 0.073 nan 8.360 nan 0.000 0.394 288 F N 5.664 125.644 119.950 0.050 0.000 2.311 288 F HA 0.374 4.901 4.527 -0.000 0.000 0.371 288 F C -0.460 175.419 175.800 0.132 0.000 1.083 288 F CA -1.087 56.962 58.000 0.083 0.000 1.113 288 F CB 0.217 39.288 39.000 0.118 0.000 1.349 288 F HN 0.416 nan 8.300 nan 0.000 0.470 289 R N 3.471 123.989 120.500 0.030 0.000 2.490 289 R HA 0.640 4.980 4.340 -0.000 0.000 0.278 289 R C -1.147 174.899 176.300 -0.425 0.000 1.069 289 R CA -0.753 55.264 56.100 -0.139 0.000 1.080 289 R CB 1.804 31.975 30.300 -0.214 0.000 1.030 289 R HN 0.322 nan 8.270 nan 0.000 0.491 290 V N 4.331 124.103 119.914 -0.236 0.000 2.525 290 V HA 0.399 4.519 4.120 -0.000 0.000 0.299 290 V C -1.076 175.098 176.094 0.133 0.000 1.034 290 V CA -0.701 61.448 62.300 -0.251 0.000 0.863 290 V CB 1.400 33.046 31.823 -0.295 0.000 0.999 290 V HN 0.489 nan 8.190 nan 0.000 0.423 291 F N 2.421 122.359 119.950 -0.020 0.000 2.495 291 F HA 0.552 5.079 4.527 -0.000 0.000 0.327 291 F C 0.403 176.232 175.800 0.048 0.000 1.103 291 F CA -2.019 55.991 58.000 0.016 0.000 0.949 291 F CB 1.653 40.662 39.000 0.016 0.000 1.142 291 F HN 0.368 nan 8.300 nan 0.000 0.457 292 N N 2.289 121.140 118.700 0.251 0.000 2.406 292 N HA 0.082 4.822 4.740 -0.000 0.000 0.251 292 N C -0.406 175.197 175.510 0.155 0.000 1.069 292 N CA -0.143 53.056 53.050 0.247 0.000 0.947 292 N CB 0.911 39.547 38.487 0.249 0.000 1.111 292 N HN 0.599 nan 8.380 nan 0.000 0.497 293 Q N 3.618 123.553 119.800 0.224 0.000 2.655 293 Q HA 0.344 4.684 4.340 -0.000 0.000 0.228 293 Q C -1.400 174.731 176.000 0.219 0.000 1.186 293 Q CA -0.557 55.337 55.803 0.152 0.000 1.004 293 Q CB -0.280 28.554 28.738 0.161 0.000 1.242 293 Q HN 0.547 nan 8.270 nan 0.000 0.558 294 F N -1.087 118.875 119.950 0.020 0.000 2.713 294 F HA 0.543 5.070 4.527 -0.000 0.000 0.311 294 F C 0.178 175.956 175.800 -0.038 0.000 1.141 294 F CA -0.445 57.546 58.000 -0.015 0.000 0.939 294 F CB 0.816 39.788 39.000 -0.047 0.000 1.325 294 F HN 0.046 nan 8.300 nan 0.000 0.453 295 T N -3.088 111.585 114.554 0.199 0.000 2.969 295 T HA 0.462 4.812 4.350 -0.000 0.000 0.250 295 T C -0.144 174.764 174.700 0.346 0.000 1.021 295 T CA 0.265 62.486 62.100 0.203 0.000 1.003 295 T CB 0.082 69.094 68.868 0.240 0.000 1.040 295 T HN 0.687 nan 8.240 nan 0.000 0.492 296 E N 0.443 120.894 120.200 0.419 0.000 2.372 296 E HA 0.390 4.740 4.350 -0.000 0.000 0.279 296 E C -1.523 175.109 176.600 0.053 0.000 0.946 296 E CA -0.799 55.705 56.400 0.173 0.000 0.769 296 E CB 2.126 31.813 29.700 -0.021 0.000 1.230 296 E HN 0.247 nan 8.360 nan 0.000 0.442 297 Q N 1.321 121.019 119.800 -0.170 0.000 2.230 297 Q HA 0.587 4.927 4.340 -0.000 0.000 0.253 297 Q C -1.172 174.557 176.000 -0.451 0.000 0.919 297 Q CA -0.328 55.377 55.803 -0.164 0.000 0.908 297 Q CB 1.250 29.970 28.738 -0.031 0.000 1.245 297 Q HN 0.297 nan 8.270 nan 0.000 0.437 298 F N -0.216 119.818 119.950 0.141 0.000 2.601 298 F HA 0.300 4.827 4.527 -0.000 0.000 0.309 298 F C 0.099 175.906 175.800 0.013 0.000 1.089 298 F CA -0.894 57.110 58.000 0.006 0.000 0.940 298 F CB 1.901 40.781 39.000 -0.201 0.000 1.273 298 F HN 0.504 nan 8.300 nan 0.000 0.450 299 S N 0.170 115.972 115.700 0.169 0.000 2.672 299 S HA 0.478 4.948 4.470 -0.000 0.000 0.276 299 S C 0.665 175.306 174.600 0.070 0.000 1.207 299 S CA -0.709 57.533 58.200 0.070 0.000 1.002 299 S CB 1.522 64.731 63.200 0.014 0.000 0.998 299 S HN 0.412 nan 8.310 nan 0.000 0.542 300 V N 1.807 121.753 119.914 0.053 0.000 2.343 300 V HA -0.175 3.945 4.120 -0.000 0.000 0.247 300 V C 2.366 178.526 176.094 0.110 0.000 1.051 300 V CA 1.974 64.314 62.300 0.067 0.000 1.036 300 V CB -1.169 30.693 31.823 0.065 0.000 0.654 300 V HN 0.803 nan 8.190 nan 0.000 0.451 301 N N 0.186 118.924 118.700 0.064 0.000 2.166 301 N HA -0.177 4.563 4.740 -0.000 0.000 0.186 301 N C 1.855 177.379 175.510 0.023 0.000 1.019 301 N CA 1.459 54.532 53.050 0.038 0.000 0.856 301 N CB -0.219 38.279 38.487 0.020 0.000 0.993 301 N HN 0.613 nan 8.380 nan 0.000 0.426 302 E N 0.630 120.848 120.200 0.030 0.000 2.077 302 E HA -0.065 4.285 4.350 -0.000 0.000 0.193 302 E C 2.084 178.640 176.600 -0.072 0.000 0.989 302 E CA 0.558 56.970 56.400 0.020 0.000 0.800 302 E CB -0.065 29.711 29.700 0.127 0.000 0.746 302 E HN 0.290 nan 8.360 nan 0.000 0.452 303 L N 0.494 121.651 121.223 -0.110 0.000 2.046 303 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 303 L C 2.619 179.492 176.870 0.005 0.000 1.077 303 L CA 1.006 55.733 54.840 -0.188 0.000 0.747 303 L CB -0.556 41.374 42.059 -0.213 0.000 0.896 303 L HN 0.161 nan 8.230 nan 0.000 0.432 304 A N -0.730 122.145 122.820 0.090 0.000 1.908 304 A HA -0.259 4.061 4.320 -0.000 0.000 0.218 304 A C 2.562 180.090 177.584 -0.093 0.000 1.181 304 A CA 2.209 54.200 52.037 -0.075 0.000 0.627 304 A CB -0.723 18.183 19.000 -0.157 0.000 0.818 304 A HN 0.388 nan 8.150 nan 0.000 0.445 305 S N -0.593 115.067 115.700 -0.065 0.000 2.368 305 S HA -0.079 4.391 4.470 -0.000 0.000 0.224 305 S C 1.944 176.501 174.600 -0.071 0.000 1.029 305 S CA 1.367 59.531 58.200 -0.062 0.000 0.988 305 S CB -0.486 62.691 63.200 -0.039 0.000 0.838 305 S HN 0.485 nan 8.310 nan 0.000 0.462 306 L N 0.928 122.091 121.223 -0.099 0.000 2.046 306 L HA -0.054 4.286 4.340 -0.000 0.000 0.208 306 L C 2.479 179.288 176.870 -0.101 0.000 1.077 306 L CA 0.977 55.745 54.840 -0.120 0.000 0.747 306 L CB -0.540 41.386 42.059 -0.222 0.000 0.896 306 L HN 0.233 nan 8.230 nan 0.000 0.432 307 V N -0.846 119.013 119.914 -0.091 0.000 2.427 307 V HA -0.238 3.882 4.120 -0.000 0.000 0.248 307 V C 2.523 178.582 176.094 -0.059 0.000 1.051 307 V CA 2.126 64.390 62.300 -0.061 0.000 1.048 307 V CB -0.564 31.249 31.823 -0.017 0.000 0.666 307 V HN 0.463 nan 8.190 nan 0.000 0.456 308 T N -0.289 114.221 114.554 -0.073 0.000 2.708 308 T HA -0.202 4.148 4.350 -0.000 0.000 0.266 308 T C 2.204 176.876 174.700 -0.047 0.000 1.037 308 T CA 1.842 63.903 62.100 -0.065 0.000 1.146 308 T CB -0.193 68.632 68.868 -0.072 0.000 0.865 308 T HN 0.417 nan 8.240 nan 0.000 0.435 309 K N 1.192 121.565 120.400 -0.045 0.000 2.057 309 K HA 0.135 4.455 4.320 -0.000 0.000 0.207 309 K C 2.768 179.351 176.600 -0.027 0.000 1.049 309 K CA 0.955 57.222 56.287 -0.033 0.000 0.931 309 K CB -1.077 31.404 32.500 -0.032 0.000 0.714 309 K HN 0.518 nan 8.250 nan 0.000 0.440 310 A N 0.739 123.540 122.820 -0.032 0.000 1.930 310 A HA 0.041 4.361 4.320 -0.000 0.000 0.217 310 A C 2.551 180.127 177.584 -0.014 0.000 1.175 310 A CA 1.767 53.791 52.037 -0.022 0.000 0.627 310 A CB -1.217 17.766 19.000 -0.028 0.000 0.815 310 A HN 0.504 nan 8.150 nan 0.000 0.443 311 G N -1.065 107.724 108.800 -0.019 0.000 2.422 311 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.218 311 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.218 311 G C 1.838 176.730 174.900 -0.014 0.000 1.140 311 G CA 1.331 46.422 45.100 -0.014 0.000 0.775 311 G HN 0.532 nan 8.290 nan 0.000 0.545 312 S N 0.205 115.894 115.700 -0.018 0.000 2.399 312 S HA -0.061 4.409 4.470 -0.000 0.000 0.231 312 S C 2.234 176.828 174.600 -0.010 0.000 1.022 312 S CA 1.444 59.634 58.200 -0.016 0.000 0.983 312 S CB -0.220 62.970 63.200 -0.018 0.000 0.803 312 S HN 0.460 nan 8.310 nan 0.000 0.480 313 K N 0.272 120.668 120.400 -0.007 0.000 2.439 313 K HA 0.131 4.451 4.320 -0.000 0.000 0.197 313 K C 1.024 177.624 176.600 -0.001 0.000 1.041 313 K CA 0.617 56.903 56.287 -0.003 0.000 0.970 313 K CB -0.017 32.483 32.500 0.000 0.000 0.773 313 K HN 0.388 nan 8.250 nan 0.000 0.479 314 L N -0.340 120.882 121.223 -0.001 0.000 2.808 314 L HA 0.224 4.564 4.340 -0.000 0.000 0.246 314 L C 0.513 177.380 176.870 -0.004 0.000 1.153 314 L CA -0.275 54.565 54.840 0.000 0.000 0.956 314 L CB 0.715 42.778 42.059 0.005 0.000 1.270 314 L HN 0.250 nan 8.230 nan 0.000 0.528 315 G N 1.061 109.857 108.800 -0.007 0.000 2.314 315 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.292 315 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.292 315 G C 0.443 175.337 174.900 -0.011 0.000 1.059 315 G CA 0.269 45.363 45.100 -0.009 0.000 0.982 315 G HN 0.368 nan 8.290 nan 0.000 0.505 316 L N -0.636 120.579 121.223 -0.012 0.000 2.664 316 L HA 0.233 4.573 4.340 -0.000 0.000 0.233 316 L C 1.281 178.140 176.870 -0.019 0.000 1.113 316 L CA 0.161 54.993 54.840 -0.013 0.000 0.896 316 L CB 0.231 42.284 42.059 -0.010 0.000 1.163 316 L HN 0.321 nan 8.230 nan 0.000 0.497 317 D N 1.807 122.194 120.400 -0.021 0.000 2.779 317 D HA -0.165 4.475 4.640 -0.000 0.000 0.223 317 D C -0.035 176.244 176.300 -0.033 0.000 1.227 317 D CA 0.256 54.240 54.000 -0.026 0.000 0.653 317 D CB -0.642 40.143 40.800 -0.024 0.000 0.973 317 D HN -0.093 nan 8.370 nan 0.000 0.402 318 V N 2.171 122.062 119.914 -0.038 0.000 2.617 318 V HA -0.030 4.090 4.120 -0.000 0.000 0.304 318 V C 1.146 177.201 176.094 -0.064 0.000 1.040 318 V CA 0.447 62.716 62.300 -0.052 0.000 1.149 318 V CB 0.816 32.602 31.823 -0.062 0.000 0.914 318 V HN 0.132 nan 8.190 nan 0.000 0.487 319 K N 4.327 124.684 120.400 -0.071 0.000 2.306 319 K HA 0.684 5.004 4.320 -0.000 0.000 0.236 319 K C -0.699 175.839 176.600 -0.104 0.000 1.013 319 K CA -0.931 55.310 56.287 -0.077 0.000 0.857 319 K CB 2.256 34.715 32.500 -0.068 0.000 1.214 319 K HN 0.565 nan 8.250 nan 0.000 0.449 320 K N 1.142 121.482 120.400 -0.099 0.000 2.385 320 K HA 0.587 4.907 4.320 -0.000 0.000 0.248 320 K C -0.323 176.233 176.600 -0.072 0.000 0.955 320 K CA -0.733 55.482 56.287 -0.120 0.000 0.816 320 K CB 2.226 34.651 32.500 -0.124 0.000 1.250 320 K HN 0.618 nan 8.250 nan 0.000 0.434 321 M N -1.219 118.350 119.600 -0.052 0.000 2.550 321 M HA 0.464 4.944 4.480 -0.000 0.000 0.292 321 M C -1.207 175.107 176.300 0.024 0.000 1.221 321 M CA -0.612 54.682 55.300 -0.009 0.000 0.873 321 M CB 2.300 34.907 32.600 0.011 0.000 1.727 321 M HN 0.247 nan 8.290 nan 0.000 0.459 322 T N 2.391 116.965 114.554 0.034 0.000 2.743 322 T HA 0.548 4.898 4.350 -0.000 0.000 0.292 322 T C -0.459 174.284 174.700 0.073 0.000 0.972 322 T CA -0.464 61.671 62.100 0.058 0.000 0.967 322 T CB 1.007 69.897 68.868 0.036 0.000 0.926 322 T HN 0.493 nan 8.240 nan 0.000 0.459 323 V N 6.918 126.905 119.914 0.122 0.000 2.427 323 V HA 0.319 4.439 4.120 -0.000 0.000 0.286 323 V C -2.164 173.946 176.094 0.026 0.000 1.034 323 V CA -2.417 59.938 62.300 0.090 0.000 0.893 323 V CB 1.175 33.092 31.823 0.157 0.000 0.982 323 V HN 0.665 nan 8.190 nan 0.000 0.452 324 P HA 0.007 nan 4.420 nan 0.000 0.261 324 P C -0.183 177.049 177.300 -0.113 0.000 1.183 324 P CA 0.067 63.142 63.100 -0.042 0.000 0.761 324 P CB 0.192 31.869 31.700 -0.038 0.000 0.785 325 N N 5.390 124.027 118.700 -0.104 0.000 2.440 325 N HA -0.006 4.734 4.740 -0.000 0.000 0.265 325 N C -1.096 174.256 175.510 -0.262 0.000 1.239 325 N CA -1.402 51.532 53.050 -0.193 0.000 0.909 325 N CB 0.258 38.680 38.487 -0.108 0.000 1.066 325 N HN 0.293 nan 8.380 nan 0.000 0.474 326 P HA -0.020 nan 4.420 nan 0.000 0.229 326 P C -0.217 176.872 177.300 -0.352 0.000 1.160 326 P CA 0.847 63.778 63.100 -0.282 0.000 0.777 326 P CB 0.571 32.098 31.700 -0.288 0.000 0.814 327 R N -0.317 119.797 120.500 -0.644 0.000 2.643 327 R HA 0.541 4.881 4.340 -0.000 0.000 0.272 327 R C -0.558 175.373 176.300 -0.615 0.000 0.995 327 R CA -1.020 54.379 56.100 -1.169 0.000 1.032 327 R CB 1.526 31.049 30.300 -1.295 0.000 1.126 327 R HN -0.225 nan 8.270 nan 0.000 0.505 328 V N 2.632 122.193 119.914 -0.589 0.000 2.333 328 V HA 0.241 4.361 4.120 -0.000 0.000 0.274 328 V C -0.100 175.880 176.094 -0.191 0.000 1.028 328 V CA -0.080 62.102 62.300 -0.196 0.000 0.851 328 V CB 0.565 32.392 31.823 0.007 0.000 1.000 328 V HN 0.904 nan 8.190 nan 0.000 0.456 329 E N 4.071 124.183 120.200 -0.145 0.000 2.409 329 E HA 0.698 5.048 4.350 -0.000 0.000 0.280 329 E C -1.092 175.467 176.600 -0.068 0.000 1.079 329 E CA -1.112 55.216 56.400 -0.119 0.000 0.840 329 E CB 1.681 31.284 29.700 -0.161 0.000 1.309 329 E HN 0.603 nan 8.360 nan 0.000 0.447 330 A N 0.940 123.724 122.820 -0.060 0.000 2.409 330 A HA 0.228 4.548 4.320 -0.000 0.000 0.262 330 A C 0.288 177.930 177.584 0.097 0.000 1.113 330 A CA -0.195 51.853 52.037 0.018 0.000 0.790 330 A CB 0.105 19.120 19.000 0.024 0.000 1.046 330 A HN 0.664 nan 8.150 nan 0.000 0.496 331 E N 0.682 120.938 120.200 0.094 0.000 2.474 331 E HA 0.080 4.430 4.350 -0.000 0.000 0.195 331 E C -0.074 176.583 176.600 0.095 0.000 1.039 331 E CA 0.219 56.674 56.400 0.092 0.000 0.881 331 E CB 0.484 30.213 29.700 0.049 0.000 0.970 331 E HN 0.784 nan 8.360 nan 0.000 0.486 332 E N 0.500 120.775 120.200 0.125 0.000 2.307 332 E HA 0.211 4.561 4.350 -0.000 0.000 0.280 332 E C -1.520 175.168 176.600 0.146 0.000 0.900 332 E CA -0.539 55.896 56.400 0.059 0.000 0.790 332 E CB 0.959 30.686 29.700 0.045 0.000 1.261 332 E HN 0.195 nan 8.360 nan 0.000 0.405 333 H N 1.229 120.338 119.070 0.065 0.000 3.037 333 H HA 0.271 4.827 4.556 -0.000 0.000 0.336 333 H C -1.826 173.606 175.328 0.172 0.000 1.323 333 H CA -0.938 55.180 56.048 0.116 0.000 1.159 333 H CB 0.218 30.042 29.762 0.104 0.000 1.882 333 H HN 0.395 nan 8.280 nan 0.000 0.535 334 Y N 1.962 122.384 120.300 0.203 0.000 2.480 334 Y HA 0.362 4.912 4.550 -0.000 0.000 0.338 334 Y C -1.175 174.933 175.900 0.346 0.000 1.220 334 Y CA 0.194 58.394 58.100 0.166 0.000 1.430 334 Y CB 0.417 38.956 38.460 0.131 0.000 1.311 334 Y HN 0.722 nan 8.280 nan 0.000 0.575 335 Y N 5.593 125.550 120.300 -0.572 0.000 2.287 335 Y HA 0.260 4.810 4.550 -0.000 0.000 0.321 335 Y C -1.535 174.053 175.900 -0.520 0.000 1.173 335 Y CA -1.145 56.752 58.100 -0.339 0.000 1.124 335 Y CB 0.838 39.243 38.460 -0.091 0.000 1.201 335 Y HN 0.715 nan 8.280 nan 0.000 0.421 336 N N 4.069 122.351 118.700 -0.697 0.000 2.685 336 N HA 0.606 5.346 4.740 -0.000 0.000 0.252 336 N C -1.789 173.522 175.510 -0.330 0.000 1.261 336 N CA -0.061 52.744 53.050 -0.409 0.000 0.768 336 N CB 0.959 39.265 38.487 -0.301 0.000 1.304 336 N HN 0.646 nan 8.380 nan 0.000 0.536 337 A N 1.339 123.964 122.820 -0.325 0.000 2.290 337 A HA 0.527 4.847 4.320 -0.000 0.000 0.310 337 A C 0.089 177.764 177.584 0.153 0.000 1.202 337 A CA -0.682 51.239 52.037 -0.193 0.000 0.837 337 A CB 0.672 19.523 19.000 -0.249 0.000 1.139 337 A HN 0.390 nan 8.150 nan 0.000 0.509 338 K N 1.902 122.320 120.400 0.031 0.000 2.326 338 K HA 0.374 4.694 4.320 -0.000 0.000 0.275 338 K C -0.588 176.068 176.600 0.095 0.000 1.018 338 K CA 0.389 56.705 56.287 0.049 0.000 0.962 338 K CB 0.068 32.547 32.500 -0.035 0.000 0.953 338 K HN 1.269 nan 8.250 nan 0.000 0.475 339 H N -0.294 118.664 119.070 -0.186 0.000 2.941 339 H HA 0.313 4.869 4.556 -0.000 0.000 0.291 339 H C 0.057 175.243 175.328 -0.237 0.000 1.361 339 H CA -0.184 55.677 56.048 -0.313 0.000 1.606 339 H CB 0.898 30.192 29.762 -0.780 0.000 1.848 339 H HN 0.671 nan 8.280 nan 0.000 0.601 340 T N -1.285 113.142 114.554 -0.212 0.000 2.966 340 T HA 0.149 4.499 4.350 -0.000 0.000 0.254 340 T C 1.400 175.975 174.700 -0.209 0.000 0.961 340 T CA -0.260 61.708 62.100 -0.220 0.000 0.915 340 T CB 0.121 68.883 68.868 -0.177 0.000 1.186 340 T HN 0.338 nan 8.240 nan 0.000 0.505 341 K N 1.250 121.508 120.400 -0.237 0.000 2.063 341 K HA 0.123 4.443 4.320 -0.000 0.000 0.208 341 K C 1.990 178.270 176.600 -0.534 0.000 1.048 341 K CA 1.388 57.446 56.287 -0.382 0.000 0.928 341 K CB -0.421 31.794 32.500 -0.476 0.000 0.713 341 K HN 0.275 nan 8.250 nan 0.000 0.442 342 L N 0.362 121.271 121.223 -0.523 0.000 2.093 342 L HA -0.136 4.204 4.340 -0.000 0.000 0.208 342 L C 2.489 179.225 176.870 -0.224 0.000 1.085 342 L CA 0.657 55.256 54.840 -0.401 0.000 0.755 342 L CB -0.232 41.676 42.059 -0.251 0.000 0.904 342 L HN 0.231 nan 8.230 nan 0.000 0.435 343 M N -0.631 118.857 119.600 -0.186 0.000 2.159 343 M HA -0.189 4.291 4.480 -0.000 0.000 0.263 343 M C 2.368 178.597 176.300 -0.119 0.000 1.063 343 M CA 1.448 56.671 55.300 -0.129 0.000 1.110 343 M CB -0.949 31.579 32.600 -0.121 0.000 1.374 343 M HN 0.124 nan 8.290 nan 0.000 0.411 344 E N 0.314 120.429 120.200 -0.142 0.000 2.265 344 E HA -0.062 4.287 4.350 -0.000 0.000 0.196 344 E C 2.007 178.551 176.600 -0.094 0.000 0.996 344 E CA 0.569 56.903 56.400 -0.109 0.000 0.832 344 E CB -0.458 29.175 29.700 -0.112 0.000 0.756 344 E HN 0.600 nan 8.360 nan 0.000 0.491 345 L N -0.920 120.231 121.223 -0.120 0.000 2.611 345 L HA 0.323 4.663 4.340 -0.000 0.000 0.229 345 L C 1.699 178.542 176.870 -0.045 0.000 1.137 345 L CA 0.555 55.350 54.840 -0.076 0.000 0.901 345 L CB 0.269 42.274 42.059 -0.091 0.000 1.098 345 L HN 0.473 nan 8.230 nan 0.000 0.456 346 G N 0.281 109.048 108.800 -0.054 0.000 2.168 346 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.197 346 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.197 346 G C -0.045 174.832 174.900 -0.038 0.000 0.997 346 G CA -0.266 44.813 45.100 -0.035 0.000 0.658 346 G HN 0.144 nan 8.290 nan 0.000 0.513 347 L N 2.047 123.236 121.223 -0.056 0.000 2.540 347 L HA 0.512 4.852 4.340 -0.000 0.000 0.276 347 L C 0.087 176.910 176.870 -0.078 0.000 1.212 347 L CA 0.563 55.367 54.840 -0.059 0.000 0.893 347 L CB 0.603 42.619 42.059 -0.073 0.000 1.138 347 L HN 0.117 nan 8.230 nan 0.000 0.491 348 E N 5.370 125.514 120.200 -0.094 0.000 2.256 348 E HA 0.381 4.730 4.350 -0.000 0.000 0.243 348 E C -2.330 174.119 176.600 -0.252 0.000 0.925 348 E CA -1.550 54.761 56.400 -0.149 0.000 0.748 348 E CB 0.719 30.343 29.700 -0.126 0.000 1.206 348 E HN 0.656 nan 8.360 nan 0.000 0.428 349 P HA 0.220 nan 4.420 nan 0.000 0.272 349 P C -0.516 176.440 177.300 -0.574 0.000 1.223 349 P CA -0.310 62.518 63.100 -0.453 0.000 0.784 349 P CB 0.415 31.685 31.700 -0.718 0.000 0.923 350 H N 0.804 119.696 119.070 -0.296 0.000 2.680 350 H HA 0.270 4.826 4.556 -0.000 0.000 0.260 350 H C -0.354 174.954 175.328 -0.034 0.000 1.328 350 H CA -0.245 55.723 56.048 -0.133 0.000 1.269 350 H CB -0.825 28.911 29.762 -0.044 0.000 1.446 350 H HN 0.388 nan 8.280 nan 0.000 0.527 351 Y N 1.143 121.567 120.300 0.207 0.000 2.578 351 Y HA -0.059 4.491 4.550 -0.000 0.000 0.339 351 Y C 0.773 176.835 175.900 0.270 0.000 1.231 351 Y CA -0.767 57.476 58.100 0.239 0.000 1.461 351 Y CB 0.475 39.035 38.460 0.166 0.000 1.323 351 Y HN 0.411 nan 8.280 nan 0.000 0.590 352 L N 3.774 125.295 121.223 0.497 0.000 2.559 352 L HA 0.056 4.395 4.340 -0.000 0.000 0.274 352 L C 0.128 177.113 176.870 0.192 0.000 1.205 352 L CA 0.465 55.469 54.840 0.274 0.000 0.907 352 L CB -0.341 41.778 42.059 0.100 0.000 1.153 352 L HN 0.699 nan 8.230 nan 0.000 0.490 353 S N 2.033 117.807 115.700 0.124 0.000 2.667 353 S HA 0.507 4.977 4.470 -0.000 0.000 0.292 353 S C 0.385 175.012 174.600 0.044 0.000 1.126 353 S CA -0.701 57.557 58.200 0.097 0.000 0.881 353 S CB 1.257 64.532 63.200 0.124 0.000 1.132 353 S HN 0.616 nan 8.310 nan 0.000 0.492 354 D N 1.319 121.743 120.400 0.039 0.000 2.144 354 D HA -0.088 4.552 4.640 -0.000 0.000 0.199 354 D C 1.866 178.185 176.300 0.031 0.000 0.984 354 D CA 1.582 55.596 54.000 0.022 0.000 0.834 354 D CB -0.361 40.453 40.800 0.024 0.000 0.955 354 D HN 0.497 nan 8.370 nan 0.000 0.465 355 S N 0.322 116.051 115.700 0.049 0.000 2.368 355 S HA -0.106 4.364 4.470 -0.000 0.000 0.225 355 S C 1.847 176.482 174.600 0.059 0.000 1.030 355 S CA 0.405 58.638 58.200 0.055 0.000 0.999 355 S CB -0.221 63.019 63.200 0.066 0.000 0.844 355 S HN 0.160 nan 8.310 nan 0.000 0.459 356 L N 1.412 122.677 121.223 0.069 0.000 2.017 356 L HA 0.002 4.342 4.340 -0.000 0.000 0.208 356 L C 2.187 179.085 176.870 0.046 0.000 1.073 356 L CA 1.803 56.689 54.840 0.076 0.000 0.745 356 L CB -1.268 40.864 42.059 0.122 0.000 0.894 356 L HN 0.427 nan 8.230 nan 0.000 0.432 357 L N -0.168 121.061 121.223 0.010 0.000 2.083 357 L HA -0.249 4.090 4.340 -0.000 0.000 0.209 357 L C 2.301 179.185 176.870 0.023 0.000 1.083 357 L CA 1.680 56.515 54.840 -0.009 0.000 0.752 357 L CB -0.559 41.471 42.059 -0.049 0.000 0.899 357 L HN 0.325 nan 8.230 nan 0.000 0.433 358 D N -0.251 120.168 120.400 0.030 0.000 2.117 358 D HA -0.194 4.446 4.640 -0.000 0.000 0.197 358 D C 2.297 178.636 176.300 0.065 0.000 0.987 358 D CA 1.498 55.522 54.000 0.041 0.000 0.829 358 D CB 0.150 40.972 40.800 0.037 0.000 0.961 358 D HN 0.289 nan 8.370 nan 0.000 0.460 359 S N -0.460 115.283 115.700 0.072 0.000 2.368 359 S HA -0.160 4.310 4.470 -0.000 0.000 0.224 359 S C 2.004 176.687 174.600 0.138 0.000 1.029 359 S CA 0.716 58.975 58.200 0.098 0.000 0.988 359 S CB -0.610 62.636 63.200 0.077 0.000 0.838 359 S HN 0.279 nan 8.310 nan 0.000 0.462 360 L N 1.228 122.515 121.223 0.107 0.000 2.109 360 L HA 0.266 4.606 4.340 -0.000 0.000 0.207 360 L C 2.342 179.323 176.870 0.185 0.000 1.086 360 L CA 1.344 56.265 54.840 0.134 0.000 0.760 360 L CB -0.732 41.379 42.059 0.087 0.000 0.910 360 L HN 0.351 nan 8.230 nan 0.000 0.437 361 L N -0.679 120.617 121.223 0.122 0.000 2.056 361 L HA -0.198 4.142 4.340 -0.000 0.000 0.207 361 L C 2.275 179.216 176.870 0.119 0.000 1.078 361 L CA 1.025 55.928 54.840 0.104 0.000 0.749 361 L CB -0.664 41.429 42.059 0.058 0.000 0.901 361 L HN 0.343 nan 8.230 nan 0.000 0.433 362 N N -0.293 118.481 118.700 0.123 0.000 2.166 362 N HA -0.209 4.531 4.740 -0.000 0.000 0.186 362 N C 1.746 177.342 175.510 0.144 0.000 1.019 362 N CA 1.269 54.381 53.050 0.104 0.000 0.856 362 N CB -0.268 38.275 38.487 0.093 0.000 0.993 362 N HN 0.210 nan 8.380 nan 0.000 0.426 363 F N 1.793 121.794 119.950 0.086 0.000 2.102 363 F HA -0.095 4.432 4.527 -0.000 0.000 0.298 363 F C 2.275 178.203 175.800 0.214 0.000 1.105 363 F CA 1.351 59.449 58.000 0.162 0.000 1.239 363 F CB -0.337 38.767 39.000 0.173 0.000 0.991 363 F HN 0.014 nan 8.300 nan 0.000 0.474 364 A N -0.415 122.588 122.820 0.306 0.000 1.933 364 A HA -0.128 4.192 4.320 -0.000 0.000 0.218 364 A C 2.287 179.906 177.584 0.058 0.000 1.175 364 A CA 1.852 53.997 52.037 0.179 0.000 0.628 364 A CB -1.350 17.739 19.000 0.149 0.000 0.814 364 A HN 0.268 nan 8.150 nan 0.000 0.444 365 V N 0.061 119.994 119.914 0.030 0.000 2.343 365 V HA -0.314 3.806 4.120 -0.000 0.000 0.247 365 V C 2.706 178.740 176.094 -0.099 0.000 1.051 365 V CA 2.260 64.545 62.300 -0.025 0.000 1.036 365 V CB -0.776 31.036 31.823 -0.017 0.000 0.654 365 V HN 0.780 nan 8.190 nan 0.000 0.451 366 Q N -0.662 119.031 119.800 -0.179 0.000 2.181 366 Q HA -0.187 4.153 4.340 -0.000 0.000 0.205 366 Q C 1.413 177.069 176.000 -0.574 0.000 0.980 366 Q CA 1.890 57.446 55.803 -0.412 0.000 0.862 366 Q CB 0.007 28.387 28.738 -0.595 0.000 0.905 366 Q HN 0.676 nan 8.270 nan 0.000 0.429 367 F N -0.288 119.520 119.950 -0.236 0.000 2.668 367 F HA 0.091 4.617 4.527 -0.000 0.000 0.301 367 F C 1.640 177.355 175.800 -0.141 0.000 1.106 367 F CA -0.077 57.805 58.000 -0.196 0.000 1.289 367 F CB 0.529 39.381 39.000 -0.247 0.000 1.006 367 F HN -0.072 nan 8.300 nan 0.000 0.535 368 K N -1.256 119.142 120.400 -0.004 0.000 2.211 368 K HA -0.203 4.117 4.320 -0.000 0.000 0.204 368 K C 1.483 178.066 176.600 -0.028 0.000 1.047 368 K CA 1.595 57.864 56.287 -0.031 0.000 0.935 368 K CB -1.996 30.481 32.500 -0.039 0.000 0.728 368 K HN 0.501 nan 8.250 nan 0.000 0.452 369 D N 1.116 121.508 120.400 -0.013 0.000 2.263 369 D HA -0.066 4.574 4.640 -0.000 0.000 0.208 369 D C 2.159 178.470 176.300 0.018 0.000 0.971 369 D CA 1.164 55.163 54.000 -0.003 0.000 0.867 369 D CB -0.510 40.286 40.800 -0.007 0.000 0.929 369 D HN 0.613 nan 8.370 nan 0.000 0.492 370 R N -0.601 119.923 120.500 0.040 0.000 2.297 370 R HA 0.164 4.504 4.340 -0.000 0.000 0.197 370 R C 0.464 176.779 176.300 0.026 0.000 0.943 370 R CA -0.106 56.028 56.100 0.056 0.000 1.038 370 R CB 0.567 30.924 30.300 0.097 0.000 0.957 370 R HN 0.322 nan 8.270 nan 0.000 0.484 371 V N 2.726 122.598 119.914 -0.069 0.000 2.479 371 V HA -0.043 4.077 4.120 -0.000 0.000 0.281 371 V C 0.105 176.192 176.094 -0.012 0.000 1.031 371 V CA -0.127 62.051 62.300 -0.202 0.000 1.038 371 V CB 0.994 32.593 31.823 -0.374 0.000 0.981 371 V HN 0.041 nan 8.190 nan 0.000 0.478 372 D N 4.120 124.618 120.400 0.164 0.000 2.441 372 D HA 0.100 4.740 4.640 -0.000 0.000 0.221 372 D C 1.476 177.892 176.300 0.193 0.000 1.156 372 D CA 0.045 54.153 54.000 0.180 0.000 0.896 372 D CB 1.394 42.319 40.800 0.207 0.000 1.028 372 D HN 0.718 nan 8.370 nan 0.000 0.509 373 T N 1.019 115.642 114.554 0.115 0.000 2.977 373 T HA -0.141 4.209 4.350 -0.000 0.000 0.271 373 T C 1.456 176.232 174.700 0.127 0.000 1.105 373 T CA 0.802 62.974 62.100 0.119 0.000 1.116 373 T CB -0.068 68.873 68.868 0.121 0.000 0.878 373 T HN 0.326 nan 8.240 nan 0.000 0.509 374 K N 0.781 121.251 120.400 0.116 0.000 2.362 374 K HA 0.003 4.322 4.320 -0.000 0.000 0.200 374 K C 2.067 178.724 176.600 0.094 0.000 1.046 374 K CA 0.741 57.087 56.287 0.097 0.000 0.952 374 K CB 0.005 32.552 32.500 0.079 0.000 0.753 374 K HN 0.392 nan 8.250 nan 0.000 0.466 375 Q N 0.165 120.035 119.800 0.117 0.000 2.360 375 Q HA 0.133 4.473 4.340 -0.000 0.000 0.202 375 Q C 1.741 177.796 176.000 0.091 0.000 0.915 375 Q CA 0.338 56.196 55.803 0.090 0.000 0.943 375 Q CB 0.235 29.012 28.738 0.065 0.000 1.064 375 Q HN 0.392 nan 8.270 nan 0.000 0.511 376 I N 0.062 120.687 120.570 0.092 0.000 2.233 376 I HA -0.116 4.054 4.170 -0.000 0.000 0.243 376 I C 0.935 177.071 176.117 0.031 0.000 1.093 376 I CA 0.695 62.010 61.300 0.026 0.000 1.380 376 I CB 0.034 37.917 38.000 -0.195 0.000 1.067 376 I HN 0.169 nan 8.210 nan 0.000 0.413 377 M N 2.503 122.135 119.600 0.054 0.000 2.233 377 M HA 0.224 4.704 4.480 -0.000 0.000 0.350 377 M C -2.167 174.175 176.300 0.071 0.000 1.176 377 M CA -1.980 53.376 55.300 0.092 0.000 1.150 377 M CB -0.392 32.273 32.600 0.108 0.000 1.530 377 M HN -0.126 nan 8.290 nan 0.000 0.459 378 P HA 0.172 nan 4.420 nan 0.000 0.280 378 P C -0.210 177.080 177.300 -0.016 0.000 1.244 378 P CA -0.155 62.946 63.100 0.001 0.000 0.784 378 P CB 0.562 32.186 31.700 -0.126 0.000 0.913 379 S N 0.607 116.309 115.700 0.003 0.000 2.819 379 S HA 0.207 4.676 4.470 -0.000 0.000 0.249 379 S C 0.129 174.735 174.600 0.010 0.000 1.030 379 S CA -0.352 57.849 58.200 0.002 0.000 1.052 379 S CB -0.174 63.030 63.200 0.006 0.000 1.017 379 S HN 0.183 nan 8.310 nan 0.000 0.576 380 V N 2.573 122.509 119.914 0.037 0.000 2.334 380 V HA 0.593 4.713 4.120 -0.000 0.000 0.281 380 V C 0.028 176.228 176.094 0.177 0.000 1.016 380 V CA -0.497 61.846 62.300 0.071 0.000 0.832 380 V CB 1.170 33.031 31.823 0.064 0.000 0.999 380 V HN 0.463 nan 8.190 nan 0.000 0.439 381 S N 4.714 120.499 115.700 0.142 0.000 2.480 381 S HA 0.273 4.743 4.470 -0.000 0.000 0.286 381 S C 0.830 175.617 174.600 0.311 0.000 1.180 381 S CA -0.543 57.778 58.200 0.201 0.000 1.075 381 S CB 0.596 63.852 63.200 0.094 0.000 0.996 381 S HN 0.792 nan 8.310 nan 0.000 0.487 382 W N 3.518 124.796 121.300 -0.036 0.000 2.363 382 W HA -0.078 4.582 4.660 -0.000 0.000 0.296 382 W C 1.855 178.364 176.519 -0.016 0.000 1.212 382 W CA 0.520 57.849 57.345 -0.028 0.000 1.260 382 W CB 0.088 29.522 29.460 -0.042 0.000 1.131 382 W HN 0.726 nan 8.180 nan 0.000 0.530 383 K N 0.178 120.712 120.400 0.223 0.000 2.186 383 K HA -0.071 4.249 4.320 -0.000 0.000 0.202 383 K C 1.561 178.208 176.600 0.078 0.000 1.052 383 K CA 0.835 57.194 56.287 0.121 0.000 0.965 383 K CB -0.112 32.440 32.500 0.087 0.000 0.746 383 K HN 0.026 nan 8.250 nan 0.000 0.457 384 K N 0.945 121.388 120.400 0.071 0.000 2.404 384 K HA 0.155 4.475 4.320 -0.000 0.000 0.194 384 K C 0.555 177.171 176.600 0.027 0.000 1.023 384 K CA -0.186 56.126 56.287 0.042 0.000 1.094 384 K CB 0.197 32.717 32.500 0.032 0.000 0.841 384 K HN 0.131 nan 8.250 nan 0.000 0.523 385 I N 1.545 122.132 120.570 0.029 0.000 2.845 385 I HA -0.106 4.064 4.170 -0.000 0.000 0.296 385 I C 0.340 176.458 176.117 0.002 0.000 1.216 385 I CA 0.442 61.744 61.300 0.003 0.000 1.438 385 I CB 0.408 38.409 38.000 0.000 0.000 1.342 385 I HN 0.154 nan 8.210 nan 0.000 0.577 386 G N 4.778 113.567 108.800 -0.018 0.000 3.175 386 G HA2 0.455 4.415 3.960 -0.000 0.000 0.255 386 G HA3 0.455 4.415 3.960 -0.000 0.000 0.255 386 G C 0.360 175.239 174.900 -0.035 0.000 1.352 386 G CA 0.013 45.102 45.100 -0.019 0.000 1.037 386 G HN 0.675 nan 8.290 nan 0.000 0.556 387 V N -2.933 116.962 119.914 -0.032 0.000 3.471 387 V HA 0.365 4.484 4.120 -0.000 0.000 0.258 387 V C 0.766 176.834 176.094 -0.044 0.000 1.192 387 V CA 0.314 62.589 62.300 -0.041 0.000 1.116 387 V CB -0.690 31.114 31.823 -0.032 0.000 0.792 387 V HN 0.350 nan 8.190 nan 0.000 0.459 388 K N 2.157 122.534 120.400 -0.039 0.000 2.350 388 K HA 0.303 4.622 4.320 -0.000 0.000 0.279 388 K C 0.094 176.663 176.600 -0.053 0.000 1.027 388 K CA 0.039 56.302 56.287 -0.039 0.000 0.969 388 K CB 0.703 33.184 32.500 -0.031 0.000 0.954 388 K HN 0.274 nan 8.250 nan 0.000 0.474 389 T N 2.921 117.443 114.554 -0.053 0.000 2.853 389 T HA 0.014 4.364 4.350 -0.000 0.000 0.298 389 T C 0.088 174.749 174.700 -0.065 0.000 0.978 389 T CA -0.181 61.878 62.100 -0.069 0.000 1.152 389 T CB 0.326 69.158 68.868 -0.059 0.000 0.914 389 T HN 0.223 nan 8.240 nan 0.000 0.539 390 K N 2.649 122.998 120.400 -0.085 0.000 2.174 390 K HA 0.488 4.807 4.320 -0.000 0.000 0.275 390 K C 0.311 176.873 176.600 -0.064 0.000 1.015 390 K CA -0.754 55.490 56.287 -0.072 0.000 0.933 390 K CB 1.649 34.097 32.500 -0.087 0.000 1.025 390 K HN 0.597 nan 8.250 nan 0.000 0.463 391 S N 1.889 117.565 115.700 -0.040 0.000 2.456 391 S HA 0.426 4.896 4.470 -0.000 0.000 0.316 391 S C -0.247 174.342 174.600 -0.018 0.000 1.089 391 S CA -0.666 57.520 58.200 -0.024 0.000 1.101 391 S CB 0.556 63.749 63.200 -0.012 0.000 0.995 391 S HN 0.521 nan 8.310 nan 0.000 0.468 392 M N 4.324 123.918 119.600 -0.011 0.000 2.365 392 M HA 0.483 4.963 4.480 -0.000 0.000 0.350 392 M C 0.372 176.682 176.300 0.016 0.000 1.274 392 M CA 0.248 55.548 55.300 -0.001 0.000 1.252 392 M CB 0.093 32.693 32.600 -0.000 0.000 1.297 392 M HN 0.975 nan 8.290 nan 0.000 0.438 393 T N 0.000 114.563 114.554 0.015 0.000 3.816 393 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 393 T CA 0.000 nan 62.100 nan 0.000 1.349 393 T CB 0.000 nan 68.868 nan 0.000 0.612 393 T HN 0.000 nan 8.240 nan 0.000 0.658