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 3knn_1_H DATA FIRST_RESID 1 DATA SEQUENCE MLTDPIADML TRIRNATRVY KESTDVPASR FKEEILRILA REGFIKGYER DATA SEQUENCE VDVDGKPYLR VYLKYGPRRQ GPDPRPEQVI HHIRRISKPG RRVYVGVKEI DATA SEQUENCE PRVRRGLGIA ILSTSKGVLT DREARKLGVG GELICEVW 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.292 176.300 -0.013 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.009 0.000 0.988 1 M CB 0.000 32.594 32.600 -0.010 0.000 1.302 2 L N 4.293 125.507 121.223 -0.014 0.000 3.453 2 L HA -0.161 4.179 4.340 -0.000 0.000 0.650 2 L C 1.187 178.044 176.870 -0.021 0.000 1.276 2 L CA 1.366 56.195 54.840 -0.019 0.000 1.063 2 L CB -2.192 39.853 42.059 -0.024 0.000 1.664 2 L HN 0.874 nan 8.230 nan 0.000 0.878 3 T N -1.939 112.604 114.554 -0.019 0.000 2.567 3 T HA -0.247 4.103 4.350 -0.000 0.000 0.261 3 T C 0.753 175.440 174.700 -0.021 0.000 1.123 3 T CA 1.740 63.828 62.100 -0.020 0.000 1.166 3 T CB -0.033 68.824 68.868 -0.019 0.000 0.860 3 T HN 0.643 nan 8.240 nan 0.000 0.436 4 D N 1.722 122.109 120.400 -0.022 0.000 2.462 4 D HA 0.392 5.032 4.640 -0.000 0.000 0.245 4 D C -2.182 174.106 176.300 -0.020 0.000 1.122 4 D CA -2.754 51.234 54.000 -0.019 0.000 0.864 4 D CB 1.950 42.738 40.800 -0.020 0.000 1.098 4 D HN -0.027 nan 8.370 nan 0.000 0.541 5 P HA -0.098 nan 4.420 nan 0.000 0.214 5 P C 1.494 178.781 177.300 -0.021 0.000 1.163 5 P CA 0.638 63.725 63.100 -0.022 0.000 0.883 5 P CB 0.450 32.143 31.700 -0.011 0.000 0.788 6 I N 0.250 120.830 120.570 0.017 0.000 2.076 6 I HA -0.250 3.920 4.170 -0.000 0.000 0.237 6 I C 2.465 178.558 176.117 -0.039 0.000 1.059 6 I CA 1.910 63.215 61.300 0.007 0.000 1.317 6 I CB -1.719 36.341 38.000 0.100 0.000 1.037 6 I HN -0.138 nan 8.210 nan 0.000 0.398 7 A N -0.031 122.771 122.820 -0.030 0.000 1.971 7 A HA -0.384 3.936 4.320 -0.000 0.000 0.222 7 A C 2.036 179.579 177.584 -0.069 0.000 1.182 7 A CA 2.667 54.671 52.037 -0.054 0.000 0.649 7 A CB -1.260 17.714 19.000 -0.043 0.000 0.818 7 A HN 0.590 nan 8.150 nan 0.000 0.458 8 D N -1.155 119.210 120.400 -0.058 0.000 2.075 8 D HA -0.216 4.424 4.640 -0.000 0.000 0.196 8 D C 1.984 178.236 176.300 -0.080 0.000 0.985 8 D CA 1.780 55.742 54.000 -0.063 0.000 0.834 8 D CB -0.318 40.450 40.800 -0.053 0.000 0.987 8 D HN 0.384 nan 8.370 nan 0.000 0.452 9 M N -0.193 119.354 119.600 -0.087 0.000 2.195 9 M HA -0.239 4.241 4.480 -0.000 0.000 0.254 9 M C 1.635 177.862 176.300 -0.121 0.000 1.083 9 M CA 1.469 56.704 55.300 -0.108 0.000 1.069 9 M CB -0.112 32.413 32.600 -0.125 0.000 1.364 9 M HN 0.219 nan 8.290 nan 0.000 0.403 10 L N -1.459 119.686 121.223 -0.129 0.000 2.007 10 L HA -0.145 4.195 4.340 -0.000 0.000 0.205 10 L C 2.371 179.152 176.870 -0.148 0.000 1.073 10 L CA 1.662 56.408 54.840 -0.158 0.000 0.744 10 L CB -1.509 40.447 42.059 -0.172 0.000 0.898 10 L HN 0.244 nan 8.230 nan 0.000 0.435 11 T N -0.256 114.223 114.554 -0.126 0.000 2.665 11 T HA -0.288 4.062 4.350 -0.000 0.000 0.268 11 T C 1.969 176.611 174.700 -0.096 0.000 1.035 11 T CA 1.814 63.848 62.100 -0.110 0.000 1.151 11 T CB -0.372 68.445 68.868 -0.085 0.000 0.862 11 T HN 0.250 nan 8.240 nan 0.000 0.438 12 R N 0.402 120.852 120.500 -0.083 0.000 2.200 12 R HA -0.040 4.300 4.340 -0.000 0.000 0.234 12 R C 2.118 178.374 176.300 -0.074 0.000 1.127 12 R CA 1.163 57.223 56.100 -0.066 0.000 0.989 12 R CB -0.326 29.940 30.300 -0.058 0.000 0.869 12 R HN 0.449 nan 8.270 nan 0.000 0.459 13 I N -0.702 119.808 120.570 -0.100 0.000 2.364 13 I HA -0.115 4.055 4.170 -0.000 0.000 0.241 13 I C 2.606 178.647 176.117 -0.125 0.000 1.082 13 I CA 0.377 61.610 61.300 -0.111 0.000 1.401 13 I CB -0.342 37.574 38.000 -0.140 0.000 1.126 13 I HN 0.132 nan 8.210 nan 0.000 0.429 14 R N 1.195 121.603 120.500 -0.153 0.000 2.153 14 R HA -0.237 4.103 4.340 -0.000 0.000 0.252 14 R C 2.027 178.250 176.300 -0.129 0.000 1.158 14 R CA 1.967 57.967 56.100 -0.166 0.000 0.975 14 R CB -0.225 29.966 30.300 -0.180 0.000 0.871 14 R HN 0.444 nan 8.270 nan 0.000 0.450 15 N N 0.018 118.658 118.700 -0.101 0.000 2.092 15 N HA -0.115 4.625 4.740 -0.000 0.000 0.189 15 N C 1.783 177.252 175.510 -0.068 0.000 1.040 15 N CA 1.284 54.288 53.050 -0.078 0.000 0.845 15 N CB -0.502 37.950 38.487 -0.058 0.000 1.017 15 N HN 0.252 nan 8.380 nan 0.000 0.426 16 A N 0.995 123.785 122.820 -0.051 0.000 1.929 16 A HA -0.275 4.045 4.320 -0.000 0.000 0.221 16 A C 2.443 180.041 177.584 0.023 0.000 1.211 16 A CA 3.136 55.165 52.037 -0.013 0.000 0.657 16 A CB -1.403 17.590 19.000 -0.012 0.000 0.827 16 A HN 0.605 nan 8.150 nan 0.000 0.462 17 T N -3.911 110.632 114.554 -0.018 0.000 2.896 17 T HA -0.037 4.313 4.350 -0.000 0.000 0.263 17 T C 1.887 176.472 174.700 -0.192 0.000 1.050 17 T CA 1.165 63.283 62.100 0.029 0.000 1.140 17 T CB -0.256 68.500 68.868 -0.187 0.000 0.877 17 T HN 0.278 nan 8.240 nan 0.000 0.457 18 R N 1.382 121.756 120.500 -0.210 0.000 2.211 18 R HA -0.019 4.321 4.340 -0.000 0.000 0.240 18 R C 2.341 178.432 176.300 -0.347 0.000 1.144 18 R CA 1.367 57.312 56.100 -0.259 0.000 0.992 18 R CB -0.898 29.322 30.300 -0.135 0.000 0.869 18 R HN 0.668 nan 8.270 nan 0.000 0.462 19 V N -5.340 114.409 119.914 -0.274 0.000 3.621 19 V HA 0.301 4.421 4.120 -0.000 0.000 0.263 19 V C -0.459 175.603 176.094 -0.053 0.000 1.272 19 V CA -0.674 61.553 62.300 -0.121 0.000 1.080 19 V CB -0.644 31.167 31.823 -0.019 0.000 0.816 19 V HN 0.251 nan 8.190 nan 0.000 0.451 20 Y N -0.413 119.889 120.300 0.004 0.000 2.524 20 Y HA 0.064 4.614 4.550 -0.000 0.000 0.021 20 Y C -0.149 175.642 175.900 -0.181 0.000 1.721 20 Y CA 0.691 58.592 58.100 -0.333 0.000 1.407 20 Y CB -1.076 37.104 38.460 -0.467 0.000 2.054 20 Y HN 0.646 nan 8.280 nan 0.000 0.256 21 K N 1.565 121.928 120.400 -0.061 0.000 2.721 21 K HA 0.160 4.480 4.320 -0.000 0.000 0.285 21 K C 0.417 177.095 176.600 0.130 0.000 1.124 21 K CA 0.095 56.409 56.287 0.044 0.000 1.021 21 K CB 0.917 33.456 32.500 0.065 0.000 1.387 21 K HN 0.752 nan 8.250 nan 0.000 0.418 22 E N 1.617 121.878 120.200 0.102 0.000 2.136 22 E HA -0.236 4.114 4.350 -0.000 0.000 0.208 22 E C -0.087 176.615 176.600 0.171 0.000 1.035 22 E CA 2.251 58.754 56.400 0.172 0.000 0.838 22 E CB 0.043 29.837 29.700 0.156 0.000 0.748 22 E HN 0.559 nan 8.360 nan 0.000 0.459 23 S N -2.447 113.284 115.700 0.052 0.000 2.595 23 S HA 0.435 4.905 4.470 -0.000 0.000 0.270 23 S C -0.715 173.843 174.600 -0.070 0.000 1.145 23 S CA -0.861 57.293 58.200 -0.076 0.000 0.825 23 S CB 2.133 65.084 63.200 -0.415 0.000 1.107 23 S HN 0.021 nan 8.310 nan 0.000 0.461 24 T N 1.418 115.921 114.554 -0.085 0.000 2.907 24 T HA 0.750 5.100 4.350 -0.000 0.000 0.290 24 T C -1.307 173.360 174.700 -0.055 0.000 1.066 24 T CA -0.448 61.623 62.100 -0.048 0.000 1.012 24 T CB 1.490 70.342 68.868 -0.026 0.000 1.184 24 T HN 0.739 nan 8.240 nan 0.000 0.522 25 D N -0.173 120.235 120.400 0.013 0.000 2.616 25 D HA 0.773 5.413 4.640 -0.000 0.000 0.260 25 D C -0.909 175.470 176.300 0.132 0.000 1.158 25 D CA -0.296 53.762 54.000 0.097 0.000 1.085 25 D CB 1.262 42.163 40.800 0.167 0.000 1.222 25 D HN 0.393 nan 8.370 nan 0.000 0.626 26 V N -0.687 119.342 119.914 0.193 0.000 2.848 26 V HA 0.238 4.358 4.120 -0.000 0.000 0.252 26 V C -3.004 172.764 176.094 -0.542 0.000 1.760 26 V CA -1.440 60.779 62.300 -0.135 0.000 0.901 26 V CB 1.956 33.704 31.823 -0.124 0.000 1.324 26 V HN 0.284 nan 8.190 nan 0.000 0.464 27 P HA 0.236 nan 4.420 nan 0.000 0.258 27 P C -0.172 176.902 177.300 -0.376 0.000 1.172 27 P CA 1.090 63.703 63.100 -0.812 0.000 0.762 27 P CB 0.473 31.850 31.700 -0.537 0.000 0.764 28 A N 3.836 126.497 122.820 -0.265 0.000 2.407 28 A HA 0.561 4.881 4.320 -0.000 0.000 0.248 28 A C 0.208 177.740 177.584 -0.087 0.000 1.082 28 A CA 0.399 52.358 52.037 -0.130 0.000 0.785 28 A CB 0.018 18.990 19.000 -0.047 0.000 1.020 28 A HN 0.583 nan 8.150 nan 0.000 0.489 29 S N 0.762 116.427 115.700 -0.059 0.000 2.579 29 S HA 0.381 4.851 4.470 -0.000 0.000 0.290 29 S C 0.347 174.955 174.600 0.013 0.000 1.123 29 S CA -0.190 58.002 58.200 -0.013 0.000 0.894 29 S CB 0.999 64.200 63.200 0.001 0.000 1.095 29 S HN 1.025 nan 8.310 nan 0.000 0.450 30 R N 0.784 121.311 120.500 0.046 0.000 2.162 30 R HA -0.212 4.128 4.340 -0.000 0.000 0.245 30 R C 1.668 178.027 176.300 0.099 0.000 1.129 30 R CA 2.516 58.658 56.100 0.069 0.000 0.940 30 R CB -0.633 29.717 30.300 0.083 0.000 0.875 30 R HN 0.667 nan 8.270 nan 0.000 0.437 31 F N 1.251 121.179 119.950 -0.037 0.000 2.269 31 F HA -0.094 4.433 4.527 -0.000 0.000 0.301 31 F C 2.038 177.800 175.800 -0.064 0.000 1.082 31 F CA 1.526 59.502 58.000 -0.040 0.000 1.360 31 F CB -0.015 38.964 39.000 -0.035 0.000 1.041 31 F HN 0.052 nan 8.300 nan 0.000 0.512 32 K N 0.033 120.393 120.400 -0.067 0.000 1.991 32 K HA -0.136 4.184 4.320 -0.000 0.000 0.207 32 K C 1.997 178.435 176.600 -0.270 0.000 1.045 32 K CA 1.429 57.598 56.287 -0.196 0.000 0.937 32 K CB -0.258 32.154 32.500 -0.147 0.000 0.720 32 K HN 0.241 nan 8.250 nan 0.000 0.438 33 E N 0.999 121.062 120.200 -0.228 0.000 2.072 33 E HA -0.279 4.071 4.350 -0.000 0.000 0.218 33 E C 1.923 178.382 176.600 -0.234 0.000 1.051 33 E CA 1.685 57.910 56.400 -0.291 0.000 0.880 33 E CB -0.167 29.473 29.700 -0.100 0.000 0.783 33 E HN 0.296 nan 8.360 nan 0.000 0.473 34 E N 0.138 120.254 120.200 -0.140 0.000 2.187 34 E HA -0.236 4.114 4.350 -0.000 0.000 0.199 34 E C 2.176 178.673 176.600 -0.173 0.000 1.004 34 E CA 0.984 57.317 56.400 -0.112 0.000 0.813 34 E CB -0.265 29.378 29.700 -0.095 0.000 0.736 34 E HN 0.384 nan 8.360 nan 0.000 0.468 35 I N 0.658 121.052 120.570 -0.293 0.000 2.142 35 I HA -0.299 3.871 4.170 -0.000 0.000 0.240 35 I C 2.475 178.485 176.117 -0.179 0.000 1.078 35 I CA 0.963 62.096 61.300 -0.279 0.000 1.343 35 I CB -0.309 37.478 38.000 -0.355 0.000 1.046 35 I HN 0.082 nan 8.210 nan 0.000 0.405 36 L N 0.251 121.345 121.223 -0.216 0.000 1.970 36 L HA -0.252 4.088 4.340 -0.000 0.000 0.212 36 L C 2.788 179.665 176.870 0.013 0.000 1.071 36 L CA 1.435 56.177 54.840 -0.164 0.000 0.751 36 L CB -0.698 41.105 42.059 -0.426 0.000 0.889 36 L HN 0.203 nan 8.230 nan 0.000 0.432 37 R N 0.398 120.934 120.500 0.061 0.000 2.178 37 R HA -0.253 4.087 4.340 -0.000 0.000 0.257 37 R C 2.147 178.519 176.300 0.120 0.000 1.163 37 R CA 1.903 58.132 56.100 0.214 0.000 0.981 37 R CB -0.405 29.990 30.300 0.157 0.000 0.878 37 R HN 0.421 nan 8.270 nan 0.000 0.454 38 I N 0.291 120.894 120.570 0.054 0.000 2.500 38 I HA -0.228 3.942 4.170 -0.000 0.000 0.252 38 I C 1.808 177.990 176.117 0.109 0.000 1.142 38 I CA 0.409 61.745 61.300 0.060 0.000 1.451 38 I CB -0.110 37.903 38.000 0.021 0.000 1.093 38 I HN 0.180 nan 8.210 nan 0.000 0.430 39 L N 0.631 121.919 121.223 0.108 0.000 2.217 39 L HA -0.068 4.272 4.340 -0.000 0.000 0.211 39 L C 2.825 179.814 176.870 0.199 0.000 1.107 39 L CA 1.570 56.530 54.840 0.201 0.000 0.783 39 L CB -1.796 40.334 42.059 0.118 0.000 0.919 39 L HN 0.182 nan 8.230 nan 0.000 0.442 40 A N 0.747 123.666 122.820 0.165 0.000 1.835 40 A HA -0.244 4.076 4.320 -0.000 0.000 0.215 40 A C 2.541 180.184 177.584 0.098 0.000 1.199 40 A CA 1.844 53.969 52.037 0.148 0.000 0.615 40 A CB -0.623 18.483 19.000 0.177 0.000 0.838 40 A HN 0.378 nan 8.150 nan 0.000 0.444 41 R N -0.378 120.176 120.500 0.090 0.000 2.103 41 R HA -0.192 4.148 4.340 -0.000 0.000 0.234 41 R C 1.604 177.937 176.300 0.055 0.000 1.132 41 R CA 1.959 58.096 56.100 0.061 0.000 0.925 41 R CB -0.601 29.735 30.300 0.060 0.000 0.842 41 R HN 0.415 nan 8.270 nan 0.000 0.430 42 E N -0.017 120.235 120.200 0.087 0.000 2.448 42 E HA -0.102 4.248 4.350 -0.000 0.000 0.203 42 E C 0.775 177.352 176.600 -0.037 0.000 1.046 42 E CA 1.142 57.586 56.400 0.074 0.000 0.871 42 E CB -0.400 29.431 29.700 0.219 0.000 0.790 42 E HN 0.749 nan 8.360 nan 0.000 0.545 43 G N 0.668 109.466 108.800 -0.004 0.000 2.298 43 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.287 43 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.287 43 G C 0.222 175.023 174.900 -0.165 0.000 1.075 43 G CA 0.228 45.286 45.100 -0.070 0.000 0.960 43 G HN 0.273 nan 8.290 nan 0.000 0.502 44 F N -0.290 119.672 119.950 0.019 0.000 2.706 44 F HA 0.433 4.960 4.527 0.000 0.000 0.308 44 F C 1.349 177.130 175.800 -0.032 0.000 1.095 44 F CA 0.324 58.321 58.000 -0.005 0.000 1.244 44 F CB 0.548 39.542 39.000 -0.009 0.000 1.063 44 F HN 0.474 nan 8.300 nan 0.000 0.582 45 I N -4.052 116.616 120.570 0.164 0.000 2.787 45 I HA 0.307 4.477 4.170 -0.000 0.000 0.294 45 I C 0.223 176.413 176.117 0.122 0.000 1.365 45 I CA -0.914 60.459 61.300 0.121 0.000 1.029 45 I CB 1.977 40.056 38.000 0.130 0.000 1.313 45 I HN -0.251 nan 8.210 nan 0.000 0.431 46 K N 3.190 123.668 120.400 0.129 0.000 2.519 46 K HA 0.339 4.659 4.320 -0.000 0.000 0.196 46 K C 0.771 177.430 176.600 0.099 0.000 1.041 46 K CA 0.776 57.123 56.287 0.099 0.000 0.954 46 K CB -0.245 32.313 32.500 0.097 0.000 0.774 46 K HN 0.992 nan 8.250 nan 0.000 0.480 47 G N 0.322 109.230 108.800 0.180 0.000 2.302 47 G HA2 0.098 4.058 3.960 -0.000 0.000 0.276 47 G HA3 0.098 4.058 3.960 -0.000 0.000 0.276 47 G C -1.970 173.172 174.900 0.402 0.000 1.316 47 G CA -0.597 44.618 45.100 0.192 0.000 0.988 47 G HN 0.185 nan 8.290 nan 0.000 0.479 48 Y N -0.993 119.459 120.300 0.254 0.000 2.702 48 Y HA 0.764 5.314 4.550 -0.000 0.000 0.336 48 Y C -1.138 174.902 175.900 0.233 0.000 1.203 48 Y CA -0.379 57.886 58.100 0.276 0.000 1.072 48 Y CB 0.899 39.427 38.460 0.112 0.000 1.327 48 Y HN 1.349 nan 8.280 nan 0.000 0.456 49 E N 1.173 121.659 120.200 0.477 0.000 2.388 49 E HA 0.510 4.860 4.350 -0.000 0.000 0.280 49 E C -1.576 175.223 176.600 0.332 0.000 1.019 49 E CA -1.377 55.179 56.400 0.261 0.000 0.806 49 E CB 1.882 31.675 29.700 0.155 0.000 1.246 49 E HN 0.773 nan 8.360 nan 0.000 0.443 50 R N 0.395 121.044 120.500 0.248 0.000 2.774 50 R HA 0.490 4.830 4.340 -0.000 0.000 0.269 50 R C 0.405 176.797 176.300 0.153 0.000 1.068 50 R CA 0.089 56.304 56.100 0.192 0.000 1.180 50 R CB 0.831 31.220 30.300 0.148 0.000 1.077 50 R HN 0.535 nan 8.270 nan 0.000 0.513 51 V N -2.459 117.539 119.914 0.140 0.000 3.076 51 V HA 0.560 4.680 4.120 -0.000 0.000 0.311 51 V C -1.666 174.494 176.094 0.110 0.000 1.461 51 V CA -0.946 61.423 62.300 0.114 0.000 1.029 51 V CB 2.598 34.485 31.823 0.106 0.000 1.061 51 V HN 0.658 nan 8.190 nan 0.000 0.474 52 D N -0.271 120.172 120.400 0.072 0.000 2.616 52 D HA 0.614 5.254 4.640 -0.000 0.000 0.238 52 D C -1.078 175.216 176.300 -0.009 0.000 1.354 52 D CA -0.050 53.985 54.000 0.057 0.000 0.970 52 D CB 1.995 42.823 40.800 0.046 0.000 1.369 52 D HN 0.639 nan 8.370 nan 0.000 0.585 53 V N 3.638 123.513 119.914 -0.066 0.000 2.217 53 V HA 0.274 4.394 4.120 -0.000 0.000 0.264 53 V C -0.174 175.851 176.094 -0.115 0.000 1.107 53 V CA -0.604 61.582 62.300 -0.191 0.000 0.913 53 V CB 0.273 31.770 31.823 -0.543 0.000 1.153 53 V HN 0.698 nan 8.190 nan 0.000 0.469 54 D N 3.736 124.103 120.400 -0.055 0.000 2.800 54 D HA -0.160 4.480 4.640 -0.000 0.000 0.248 54 D C 1.297 177.599 176.300 0.004 0.000 1.091 54 D CA 1.058 55.042 54.000 -0.026 0.000 0.746 54 D CB -0.992 39.786 40.800 -0.037 0.000 1.062 54 D HN 1.089 nan 8.370 nan 0.000 0.431 55 G N 0.103 108.913 108.800 0.016 0.000 2.196 55 G HA2 -0.389 3.571 3.960 -0.000 0.000 0.268 55 G HA3 -0.389 3.571 3.960 -0.000 0.000 0.268 55 G C 0.388 175.324 174.900 0.060 0.000 0.975 55 G CA 1.118 46.238 45.100 0.033 0.000 0.648 55 G HN 0.478 nan 8.290 nan 0.000 0.538 56 K N 1.150 121.598 120.400 0.079 0.000 2.234 56 K HA 0.450 4.770 4.320 -0.000 0.000 0.282 56 K C -2.688 174.063 176.600 0.252 0.000 1.039 56 K CA -1.779 54.612 56.287 0.172 0.000 0.928 56 K CB 1.365 34.010 32.500 0.241 0.000 1.039 56 K HN 0.013 nan 8.250 nan 0.000 0.470 57 P HA 0.153 nan 4.420 nan 0.000 0.287 57 P C -1.248 176.174 177.300 0.202 0.000 1.307 57 P CA -0.027 63.180 63.100 0.177 0.000 0.777 57 P CB 0.401 32.145 31.700 0.073 0.000 0.883 58 Y N 2.431 122.737 120.300 0.010 0.000 2.876 58 Y HA 0.675 5.225 4.550 -0.000 0.000 0.318 58 Y C -0.038 175.867 175.900 0.008 0.000 1.275 58 Y CA -0.915 57.184 58.100 -0.001 0.000 1.144 58 Y CB 1.168 39.624 38.460 -0.008 0.000 1.376 58 Y HN 0.037 nan 8.280 nan 0.000 0.589 59 L N 1.844 123.160 121.223 0.155 0.000 2.639 59 L HA 0.402 4.742 4.340 -0.000 0.000 0.264 59 L C -1.004 175.900 176.870 0.058 0.000 0.948 59 L CA -0.862 54.034 54.840 0.093 0.000 0.912 59 L CB 1.694 43.733 42.059 -0.032 0.000 1.294 59 L HN 0.411 nan 8.230 nan 0.000 0.412 60 R N 1.876 122.404 120.500 0.046 0.000 2.490 60 R HA 0.484 4.824 4.340 -0.000 0.000 0.280 60 R C -0.593 175.600 176.300 -0.178 0.000 1.077 60 R CA -0.497 55.501 56.100 -0.170 0.000 1.065 60 R CB 1.895 31.950 30.300 -0.408 0.000 1.003 60 R HN 0.321 nan 8.270 nan 0.000 0.470 61 V N 4.973 124.734 119.914 -0.255 0.000 2.315 61 V HA 0.151 4.271 4.120 -0.000 0.000 0.265 61 V C -0.833 175.197 176.094 -0.107 0.000 1.019 61 V CA -0.822 61.427 62.300 -0.085 0.000 0.824 61 V CB 0.074 31.867 31.823 -0.050 0.000 1.072 61 V HN 0.579 nan 8.190 nan 0.000 0.448 62 Y N 4.208 124.575 120.300 0.112 0.000 2.828 62 Y HA 0.108 4.658 4.550 0.000 0.000 0.359 62 Y C 0.642 176.607 175.900 0.107 0.000 1.258 62 Y CA -0.363 57.803 58.100 0.109 0.000 1.652 62 Y CB -0.114 38.402 38.460 0.093 0.000 1.232 62 Y HN 0.311 nan 8.280 nan 0.000 0.513 63 L N 4.133 125.486 121.223 0.216 0.000 2.417 63 L HA 0.234 4.574 4.340 -0.000 0.000 0.268 63 L C 0.259 177.231 176.870 0.171 0.000 1.158 63 L CA -0.531 54.375 54.840 0.109 0.000 0.819 63 L CB 0.696 42.769 42.059 0.024 0.000 1.112 63 L HN 0.560 nan 8.230 nan 0.000 0.458 64 K N 2.235 122.613 120.400 -0.036 0.000 2.274 64 K HA 0.463 4.783 4.320 -0.000 0.000 0.262 64 K C -1.408 175.136 176.600 -0.092 0.000 0.961 64 K CA -0.405 55.921 56.287 0.065 0.000 0.833 64 K CB 1.038 33.569 32.500 0.052 0.000 1.102 64 K HN 0.333 nan 8.250 nan 0.000 0.436 65 Y N 0.558 120.916 120.300 0.097 0.000 2.753 65 Y HA 0.507 5.057 4.550 -0.000 0.000 0.324 65 Y C 1.039 176.985 175.900 0.076 0.000 1.147 65 Y CA -0.658 57.508 58.100 0.109 0.000 1.173 65 Y CB 0.827 39.404 38.460 0.195 0.000 1.361 65 Y HN 0.709 nan 8.280 nan 0.000 0.545 66 G N 0.211 109.169 108.800 0.263 0.000 2.543 66 G HA2 0.503 4.463 3.960 -0.000 0.000 0.290 66 G HA3 0.503 4.463 3.960 -0.000 0.000 0.290 66 G C -2.611 172.350 174.900 0.102 0.000 1.310 66 G CA -1.437 43.750 45.100 0.145 0.000 1.025 66 G HN 0.381 nan 8.290 nan 0.000 0.502 67 P HA 0.242 nan 4.420 nan 0.000 0.279 67 P C -0.014 177.292 177.300 0.010 0.000 1.239 67 P CA -0.575 62.544 63.100 0.032 0.000 0.789 67 P CB 1.396 33.114 31.700 0.031 0.000 0.933 68 R N 2.111 122.601 120.500 -0.016 0.000 2.862 68 R HA 0.030 4.370 4.340 -0.000 0.000 0.267 68 R C 0.385 176.673 176.300 -0.019 0.000 0.995 68 R CA 0.588 56.664 56.100 -0.041 0.000 1.140 68 R CB 0.342 30.614 30.300 -0.046 0.000 1.031 68 R HN 0.532 nan 8.270 nan 0.000 0.459 69 R N 0.652 121.137 120.500 -0.025 0.000 2.888 69 R HA 0.271 4.611 4.340 -0.000 0.000 0.266 69 R C -0.917 175.378 176.300 -0.008 0.000 1.020 69 R CA -0.959 55.138 56.100 -0.006 0.000 0.963 69 R CB 1.671 31.975 30.300 0.007 0.000 1.197 69 R HN 0.518 nan 8.270 nan 0.000 0.481 70 Q N 0.678 120.478 119.800 0.001 0.000 2.241 70 Q HA 0.522 4.862 4.340 -0.000 0.000 0.254 70 Q C 0.278 176.281 176.000 0.004 0.000 0.917 70 Q CA -0.289 55.515 55.803 0.000 0.000 0.919 70 Q CB 1.948 30.688 28.738 0.003 0.000 1.237 70 Q HN 0.875 nan 8.270 nan 0.000 0.434 71 G N 2.641 111.442 108.800 0.001 0.000 2.498 71 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.651 71 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.651 71 G C -2.817 172.085 174.900 0.003 0.000 1.284 71 G CA -1.275 43.827 45.100 0.004 0.000 0.950 71 G HN 0.462 nan 8.290 nan 0.000 0.511 72 P HA 0.384 nan 4.420 nan 0.000 0.267 72 P C -0.019 177.286 177.300 0.008 0.000 1.200 72 P CA 1.318 64.421 63.100 0.006 0.000 0.772 72 P CB 0.468 32.174 31.700 0.010 0.000 0.855 73 D N 2.395 122.798 120.400 0.005 0.000 3.437 73 D HA -0.104 4.536 4.640 -0.000 0.000 0.243 73 D C -1.550 174.748 176.300 -0.004 0.000 1.104 73 D CA 0.048 54.053 54.000 0.007 0.000 1.009 73 D CB -0.452 40.363 40.800 0.025 0.000 0.937 73 D HN 0.263 nan 8.370 nan 0.000 0.417 74 P HA -0.052 nan 4.420 nan 0.000 0.245 74 P C 0.195 177.449 177.300 -0.077 0.000 1.212 74 P CA 0.003 63.078 63.100 -0.042 0.000 0.774 74 P CB 0.089 31.759 31.700 -0.051 0.000 0.999 75 R N 2.513 122.963 120.500 -0.084 0.000 2.485 75 R HA 0.032 4.372 4.340 -0.000 0.000 0.304 75 R C -1.645 174.602 176.300 -0.089 0.000 0.934 75 R CA -0.873 55.133 56.100 -0.157 0.000 1.102 75 R CB -0.789 29.504 30.300 -0.011 0.000 0.906 75 R HN 0.310 nan 8.270 nan 0.000 0.407 76 P HA -0.107 nan 4.420 nan 0.000 0.272 76 P C -0.366 177.013 177.300 0.131 0.000 1.248 76 P CA -0.045 63.049 63.100 -0.010 0.000 0.799 76 P CB 0.638 32.323 31.700 -0.026 0.000 0.997 77 E N -0.304 119.975 120.200 0.132 0.000 2.622 77 E HA 0.114 4.464 4.350 -0.000 0.000 0.255 77 E C -0.194 176.495 176.600 0.147 0.000 1.313 77 E CA -0.449 56.032 56.400 0.135 0.000 1.011 77 E CB 0.541 30.317 29.700 0.126 0.000 1.173 77 E HN 0.363 nan 8.360 nan 0.000 0.601 78 Q N -0.321 119.451 119.800 -0.047 0.000 2.458 78 Q HA 0.283 4.623 4.340 -0.000 0.000 0.282 78 Q C 0.433 176.251 176.000 -0.303 0.000 1.106 78 Q CA -0.771 54.965 55.803 -0.112 0.000 0.814 78 Q CB 2.247 30.890 28.738 -0.158 0.000 1.425 78 Q HN 0.404 nan 8.270 nan 0.000 0.437 79 V N 0.324 120.143 119.914 -0.158 0.000 2.599 79 V HA 0.028 4.148 4.120 -0.000 0.000 0.245 79 V C 0.721 176.952 176.094 0.229 0.000 1.046 79 V CA 1.056 63.365 62.300 0.016 0.000 1.065 79 V CB 0.191 32.022 31.823 0.013 0.000 0.703 79 V HN 0.568 nan 8.190 nan 0.000 0.464 80 I N 0.075 120.673 120.570 0.046 0.000 2.523 80 I HA 0.300 4.470 4.170 -0.000 0.000 0.281 80 I C 1.107 177.187 176.117 -0.063 0.000 1.126 80 I CA -0.324 61.009 61.300 0.055 0.000 1.187 80 I CB 0.471 38.385 38.000 -0.143 0.000 1.478 80 I HN 0.192 nan 8.210 nan 0.000 0.522 81 H N 1.155 120.230 119.070 0.008 0.000 2.276 81 H HA -0.102 4.454 4.556 -0.000 0.000 0.301 81 H C 0.765 175.944 175.328 -0.248 0.000 1.073 81 H CA 1.376 57.405 56.048 -0.032 0.000 1.311 81 H CB -0.238 29.613 29.762 0.148 0.000 1.379 81 H HN 0.564 nan 8.280 nan 0.000 0.494 82 H N -0.011 118.728 119.070 -0.552 0.000 2.786 82 H HA 0.372 4.928 4.556 -0.000 0.000 0.284 82 H C -0.863 173.935 175.328 -0.884 0.000 1.104 82 H CA -0.612 54.857 56.048 -0.964 0.000 1.339 82 H CB -0.108 28.475 29.762 -1.965 0.000 1.427 82 H HN 0.264 nan 8.280 nan 0.000 0.497 83 I N 4.440 124.470 120.570 -0.900 0.000 2.488 83 I HA 0.533 4.703 4.170 -0.000 0.000 0.299 83 I C -0.715 174.905 176.117 -0.827 0.000 0.984 83 I CA -0.841 60.013 61.300 -0.743 0.000 1.250 83 I CB 0.604 38.309 38.000 -0.492 0.000 1.389 83 I HN 0.711 nan 8.210 nan 0.000 0.488 84 R N 5.865 126.014 120.500 -0.586 0.000 2.764 84 R HA 0.518 4.858 4.340 -0.000 0.000 0.270 84 R C -1.794 174.387 176.300 -0.197 0.000 1.014 84 R CA -0.761 55.104 56.100 -0.391 0.000 0.904 84 R CB 1.219 31.340 30.300 -0.298 0.000 1.236 84 R HN 0.546 nan 8.270 nan 0.000 0.466 85 R N 3.383 123.808 120.500 -0.125 0.000 2.445 85 R HA 0.432 4.772 4.340 -0.000 0.000 0.308 85 R C -0.151 176.122 176.300 -0.045 0.000 0.961 85 R CA -0.547 55.504 56.100 -0.081 0.000 0.862 85 R CB 0.995 31.252 30.300 -0.073 0.000 1.144 85 R HN 0.735 nan 8.270 nan 0.000 0.447 86 I N 0.599 121.149 120.570 -0.034 0.000 4.300 86 I HA 0.074 4.244 4.170 -0.000 0.000 0.234 86 I C 0.907 176.998 176.117 -0.044 0.000 1.037 86 I CA 0.345 61.631 61.300 -0.024 0.000 1.620 86 I CB -1.284 36.710 38.000 -0.010 0.000 1.514 86 I HN 0.444 nan 8.210 nan 0.000 0.462 87 S N 3.287 118.951 115.700 -0.059 0.000 2.898 87 S HA 0.015 4.485 4.470 -0.000 0.000 0.324 87 S C 0.290 174.845 174.600 -0.075 0.000 1.171 87 S CA -0.126 58.011 58.200 -0.105 0.000 1.288 87 S CB -1.087 62.025 63.200 -0.146 0.000 1.490 87 S HN 0.118 nan 8.310 nan 0.000 0.570 88 K N 4.771 125.131 120.400 -0.067 0.000 2.168 88 K HA 0.213 4.533 4.320 -0.000 0.000 0.258 88 K C -1.314 175.253 176.600 -0.055 0.000 1.010 88 K CA -1.834 54.423 56.287 -0.050 0.000 0.929 88 K CB 0.274 32.748 32.500 -0.042 0.000 0.998 88 K HN 0.276 nan 8.250 nan 0.000 0.479 89 P HA -0.139 nan 4.420 nan 0.000 0.222 89 P C 0.662 177.941 177.300 -0.035 0.000 1.147 89 P CA 1.230 64.308 63.100 -0.037 0.000 0.790 89 P CB 0.171 31.854 31.700 -0.028 0.000 0.780 90 G N -0.757 108.022 108.800 -0.035 0.000 3.284 90 G HA2 0.028 3.988 3.960 -0.000 0.000 0.236 90 G HA3 0.028 3.988 3.960 -0.000 0.000 0.236 90 G C 0.646 175.524 174.900 -0.035 0.000 1.158 90 G CA -0.239 44.843 45.100 -0.030 0.000 0.774 90 G HN 0.208 nan 8.290 nan 0.000 0.545 91 R N 0.446 120.915 120.500 -0.053 0.000 3.025 91 R HA 0.031 4.371 4.340 -0.000 0.000 0.235 91 R C -1.004 175.224 176.300 -0.120 0.000 1.493 91 R CA -0.636 55.423 56.100 -0.067 0.000 0.923 91 R CB 0.095 30.364 30.300 -0.052 0.000 1.467 91 R HN 0.034 nan 8.270 nan 0.000 0.395 92 R N 1.633 122.033 120.500 -0.166 0.000 2.489 92 R HA 0.189 4.529 4.340 -0.000 0.000 0.287 92 R C 0.250 176.260 176.300 -0.483 0.000 1.053 92 R CA -0.235 55.648 56.100 -0.362 0.000 1.036 92 R CB 0.453 30.512 30.300 -0.402 0.000 0.966 92 R HN 0.313 nan 8.270 nan 0.000 0.432 93 V N 1.703 121.306 119.914 -0.519 0.000 2.340 93 V HA 0.400 4.520 4.120 -0.000 0.000 0.277 93 V C -0.652 175.232 176.094 -0.351 0.000 1.017 93 V CA -1.188 60.899 62.300 -0.355 0.000 0.820 93 V CB 0.065 31.794 31.823 -0.157 0.000 1.028 93 V HN 0.459 nan 8.190 nan 0.000 0.436 94 Y N 3.339 123.647 120.300 0.014 0.000 2.408 94 Y HA 0.816 5.366 4.550 -0.000 0.000 0.324 94 Y C 0.574 176.484 175.900 0.017 0.000 1.302 94 Y CA -0.979 57.131 58.100 0.016 0.000 1.384 94 Y CB 1.677 40.144 38.460 0.011 0.000 1.367 94 Y HN 0.669 nan 8.280 nan 0.000 0.525 95 V N -1.489 118.540 119.914 0.192 0.000 2.789 95 V HA 0.770 4.890 4.120 -0.000 0.000 0.300 95 V C -0.145 176.001 176.094 0.087 0.000 1.184 95 V CA -1.053 61.312 62.300 0.108 0.000 0.930 95 V CB 0.962 32.829 31.823 0.073 0.000 1.041 95 V HN 1.001 nan 8.190 nan 0.000 0.430 96 G N 1.490 110.328 108.800 0.064 0.000 2.667 96 G HA2 0.388 4.348 3.960 -0.000 0.000 0.250 96 G HA3 0.388 4.348 3.960 -0.000 0.000 0.250 96 G C 0.962 175.886 174.900 0.039 0.000 1.212 96 G CA 0.243 45.369 45.100 0.043 0.000 0.874 96 G HN 1.513 nan 8.290 nan 0.000 0.561 97 V N 0.708 120.640 119.914 0.030 0.000 2.233 97 V HA -0.273 3.847 4.120 -0.000 0.000 0.252 97 V C 2.850 178.960 176.094 0.027 0.000 1.063 97 V CA 3.005 65.322 62.300 0.028 0.000 1.032 97 V CB -0.647 31.189 31.823 0.021 0.000 0.645 97 V HN 0.856 nan 8.190 nan 0.000 0.446 98 K N -0.646 119.767 120.400 0.023 0.000 2.173 98 K HA -0.276 4.044 4.320 -0.000 0.000 0.207 98 K C 1.928 178.542 176.600 0.022 0.000 1.046 98 K CA 2.341 58.640 56.287 0.020 0.000 0.929 98 K CB -0.218 32.292 32.500 0.017 0.000 0.720 98 K HN 0.709 nan 8.250 nan 0.000 0.453 99 E N 0.519 120.736 120.200 0.028 0.000 2.230 99 E HA 0.004 4.354 4.350 -0.000 0.000 0.192 99 E C 0.154 176.773 176.600 0.033 0.000 0.987 99 E CA -0.067 56.351 56.400 0.030 0.000 0.841 99 E CB -0.022 29.700 29.700 0.036 0.000 0.783 99 E HN 0.247 nan 8.360 nan 0.000 0.481 100 I N 3.780 124.372 120.570 0.037 0.000 3.492 100 I HA -0.127 4.043 4.170 -0.000 0.000 0.310 100 I C -2.173 173.966 176.117 0.035 0.000 1.254 100 I CA -0.777 60.547 61.300 0.040 0.000 1.378 100 I CB -0.836 37.188 38.000 0.040 0.000 1.457 100 I HN -0.187 nan 8.210 nan 0.000 0.524 101 P HA 0.019 nan 4.420 nan 0.000 0.267 101 P C -0.452 176.869 177.300 0.035 0.000 1.195 101 P CA 0.029 63.150 63.100 0.034 0.000 0.773 101 P CB 0.489 32.214 31.700 0.041 0.000 0.837 102 R N 1.434 121.948 120.500 0.023 0.000 2.280 102 R HA 0.237 4.577 4.340 -0.000 0.000 0.326 102 R C -0.770 175.535 176.300 0.008 0.000 1.080 102 R CA -0.563 55.545 56.100 0.015 0.000 1.002 102 R CB -0.031 30.269 30.300 -0.001 0.000 1.136 102 R HN 0.247 nan 8.270 nan 0.000 0.509 103 V N 1.760 121.695 119.914 0.036 0.000 2.434 103 V HA 0.123 4.243 4.120 -0.000 0.000 0.281 103 V C 0.635 176.690 176.094 -0.065 0.000 1.005 103 V CA -0.663 61.664 62.300 0.045 0.000 1.089 103 V CB 0.106 32.020 31.823 0.152 0.000 0.978 103 V HN 0.759 nan 8.190 nan 0.000 0.474 104 R N 3.946 124.327 120.500 -0.199 0.000 2.992 104 R HA -0.176 4.164 4.340 -0.000 0.000 0.263 104 R C 0.733 176.913 176.300 -0.201 0.000 0.902 104 R CA 0.639 56.530 56.100 -0.349 0.000 0.667 104 R CB -1.315 28.617 30.300 -0.614 0.000 1.504 104 R HN 0.840 nan 8.270 nan 0.000 0.489 105 R N 0.342 120.757 120.500 -0.141 0.000 3.363 105 R HA -0.271 4.069 4.340 -0.000 0.000 0.239 105 R C 1.385 177.644 176.300 -0.069 0.000 0.966 105 R CA 1.883 57.928 56.100 -0.093 0.000 0.651 105 R CB -1.835 28.408 30.300 -0.096 0.000 1.041 105 R HN 1.279 nan 8.270 nan 0.000 0.478 106 G N -1.538 107.230 108.800 -0.053 0.000 2.258 106 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.233 106 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.233 106 G C 0.897 175.788 174.900 -0.016 0.000 1.006 106 G CA 0.187 45.272 45.100 -0.024 0.000 0.620 106 G HN 0.359 nan 8.290 nan 0.000 0.511 107 L N 1.272 122.467 121.223 -0.048 0.000 2.376 107 L HA 0.321 4.661 4.340 -0.000 0.000 0.219 107 L C 2.014 178.910 176.870 0.043 0.000 1.133 107 L CA 0.861 55.685 54.840 -0.027 0.000 0.816 107 L CB -0.545 41.467 42.059 -0.078 0.000 0.933 107 L HN 0.454 nan 8.230 nan 0.000 0.449 108 G N -0.440 108.385 108.800 0.041 0.000 2.642 108 G HA2 0.576 4.536 3.960 -0.000 0.000 0.291 108 G HA3 0.576 4.536 3.960 -0.000 0.000 0.291 108 G C -1.109 173.934 174.900 0.239 0.000 1.345 108 G CA -0.423 44.802 45.100 0.209 0.000 1.043 108 G HN -0.039 nan 8.290 nan 0.000 0.528 109 I N -0.676 120.090 120.570 0.326 0.000 2.582 109 I HA 0.663 4.833 4.170 -0.000 0.000 0.292 109 I C -0.773 175.447 176.117 0.173 0.000 1.066 109 I CA -1.163 60.279 61.300 0.236 0.000 1.053 109 I CB 2.105 40.285 38.000 0.299 0.000 1.241 109 I HN 0.609 nan 8.210 nan 0.000 0.421 110 A N 8.452 131.343 122.820 0.118 0.000 2.340 110 A HA 0.662 4.982 4.320 -0.000 0.000 0.297 110 A C -0.772 176.846 177.584 0.055 0.000 1.195 110 A CA -0.531 51.556 52.037 0.084 0.000 0.769 110 A CB 0.637 19.688 19.000 0.085 0.000 1.163 110 A HN 0.649 nan 8.150 nan 0.000 0.472 111 I N 1.854 122.439 120.570 0.025 0.000 2.834 111 I HA 0.602 4.772 4.170 -0.000 0.000 0.305 111 I C -0.668 175.464 176.117 0.025 0.000 1.008 111 I CA -0.822 60.485 61.300 0.012 0.000 1.273 111 I CB 1.593 39.572 38.000 -0.034 0.000 1.432 111 I HN 0.667 nan 8.210 nan 0.000 0.557 112 L N 1.033 122.277 121.223 0.036 0.000 2.830 112 L HA 0.323 4.663 4.340 -0.000 0.000 0.259 112 L C -0.562 176.369 176.870 0.100 0.000 0.926 112 L CA -0.492 54.391 54.840 0.072 0.000 0.993 112 L CB 0.916 43.021 42.059 0.077 0.000 1.589 112 L HN 0.405 nan 8.230 nan 0.000 0.460 113 S N 1.270 117.070 115.700 0.166 0.000 2.533 113 S HA 0.738 5.208 4.470 -0.000 0.000 0.282 113 S C 0.234 174.921 174.600 0.145 0.000 1.304 113 S CA 0.712 59.036 58.200 0.207 0.000 1.063 113 S CB 0.064 63.468 63.200 0.339 0.000 0.881 113 S HN 1.306 nan 8.310 nan 0.000 0.493 114 T N 0.795 115.415 114.554 0.109 0.000 2.883 114 T HA 0.427 4.777 4.350 -0.000 0.000 0.296 114 T C 1.125 175.853 174.700 0.048 0.000 1.117 114 T CA -0.194 61.947 62.100 0.070 0.000 1.006 114 T CB 1.041 69.943 68.868 0.057 0.000 1.191 114 T HN 0.626 nan 8.240 nan 0.000 0.508 115 S N 0.135 115.848 115.700 0.022 0.000 2.488 115 S HA -0.066 4.404 4.470 -0.000 0.000 0.246 115 S C 0.905 175.515 174.600 0.018 0.000 0.992 115 S CA 0.691 58.896 58.200 0.008 0.000 0.963 115 S CB -0.625 62.571 63.200 -0.007 0.000 0.754 115 S HN 0.773 nan 8.310 nan 0.000 0.519 116 K N 1.079 121.495 120.400 0.028 0.000 2.934 116 K HA 0.451 4.771 4.320 -0.000 0.000 0.210 116 K C 0.360 176.984 176.600 0.040 0.000 1.122 116 K CA 0.112 56.417 56.287 0.029 0.000 1.033 116 K CB 0.768 33.283 32.500 0.024 0.000 0.779 116 K HN 0.442 nan 8.250 nan 0.000 0.459 117 G N 0.121 108.953 108.800 0.053 0.000 2.661 117 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.685 117 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.685 117 G C -0.614 174.329 174.900 0.073 0.000 1.298 117 G CA -1.047 44.092 45.100 0.065 0.000 0.855 117 G HN -0.020 nan 8.290 nan 0.000 0.560 118 V N 1.696 121.650 119.914 0.067 0.000 2.352 118 V HA 0.436 4.556 4.120 -0.000 0.000 0.253 118 V C 1.157 177.266 176.094 0.025 0.000 1.083 118 V CA 0.102 62.427 62.300 0.042 0.000 0.993 118 V CB -0.514 31.292 31.823 -0.028 0.000 1.111 118 V HN 0.619 nan 8.190 nan 0.000 0.490 119 L N 3.608 124.854 121.223 0.037 0.000 2.347 119 L HA 0.751 5.091 4.340 -0.000 0.000 0.268 119 L C 0.805 177.697 176.870 0.037 0.000 1.019 119 L CA -0.665 54.196 54.840 0.035 0.000 0.806 119 L CB 1.785 43.867 42.059 0.039 0.000 1.339 119 L HN 0.594 nan 8.230 nan 0.000 0.463 120 T N -4.232 110.347 114.554 0.042 0.000 2.948 120 T HA 0.158 4.508 4.350 -0.000 0.000 0.285 120 T C 0.756 175.486 174.700 0.051 0.000 1.019 120 T CA -0.414 61.716 62.100 0.051 0.000 1.013 120 T CB 1.349 70.255 68.868 0.064 0.000 1.117 120 T HN 0.750 nan 8.240 nan 0.000 0.533 121 D N 1.598 122.032 120.400 0.056 0.000 2.160 121 D HA -0.309 4.331 4.640 -0.000 0.000 0.189 121 D C 1.773 178.099 176.300 0.043 0.000 1.003 121 D CA 1.566 55.597 54.000 0.051 0.000 0.846 121 D CB -0.383 40.450 40.800 0.055 0.000 0.949 121 D HN 0.696 nan 8.370 nan 0.000 0.446 122 R N 1.067 121.593 120.500 0.043 0.000 2.080 122 R HA -0.113 4.227 4.340 -0.000 0.000 0.236 122 R C 2.678 178.997 176.300 0.031 0.000 1.137 122 R CA 1.645 57.765 56.100 0.034 0.000 0.943 122 R CB -0.486 29.835 30.300 0.034 0.000 0.846 122 R HN 0.454 nan 8.270 nan 0.000 0.431 123 E N 1.186 121.407 120.200 0.034 0.000 2.038 123 E HA -0.224 4.126 4.350 -0.000 0.000 0.195 123 E C 2.218 178.836 176.600 0.030 0.000 1.000 123 E CA 1.309 57.727 56.400 0.031 0.000 0.803 123 E CB -0.291 29.429 29.700 0.033 0.000 0.750 123 E HN 0.393 nan 8.360 nan 0.000 0.448 124 A N 1.831 124.672 122.820 0.034 0.000 1.859 124 A HA -0.258 4.061 4.320 -0.000 0.000 0.217 124 A C 2.191 179.792 177.584 0.029 0.000 1.198 124 A CA 1.844 53.901 52.037 0.034 0.000 0.629 124 A CB -0.651 18.374 19.000 0.040 0.000 0.830 124 A HN 0.096 nan 8.150 nan 0.000 0.446 125 R N -0.338 120.180 120.500 0.029 0.000 2.096 125 R HA -0.182 4.158 4.340 -0.000 0.000 0.240 125 R C 2.273 178.586 176.300 0.021 0.000 1.139 125 R CA 1.982 58.096 56.100 0.025 0.000 0.952 125 R CB -0.251 30.064 30.300 0.024 0.000 0.854 125 R HN 0.580 nan 8.270 nan 0.000 0.436 126 K N 0.228 120.641 120.400 0.021 0.000 2.515 126 K HA -0.073 4.247 4.320 -0.000 0.000 0.196 126 K C 1.393 178.004 176.600 0.018 0.000 1.038 126 K CA 0.599 56.897 56.287 0.018 0.000 0.967 126 K CB 0.190 32.701 32.500 0.019 0.000 0.780 126 K HN 0.215 nan 8.250 nan 0.000 0.483 127 L N -0.214 121.022 121.223 0.020 0.000 2.701 127 L HA 0.176 4.516 4.340 -0.000 0.000 0.238 127 L C 0.628 177.509 176.870 0.017 0.000 1.106 127 L CA 1.304 56.155 54.840 0.019 0.000 0.898 127 L CB 0.008 42.080 42.059 0.022 0.000 1.188 127 L HN 0.500 nan 8.230 nan 0.000 0.508 128 G N 1.029 109.840 108.800 0.018 0.000 2.160 128 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.244 128 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.244 128 G C 0.169 175.079 174.900 0.017 0.000 1.022 128 G CA 0.591 45.701 45.100 0.016 0.000 0.741 128 G HN 0.442 nan 8.290 nan 0.000 0.508 129 V N -3.511 116.416 119.914 0.021 0.000 3.139 129 V HA 1.118 5.238 4.120 -0.000 0.000 0.310 129 V C 0.686 176.798 176.094 0.030 0.000 1.260 129 V CA -0.015 62.299 62.300 0.022 0.000 1.064 129 V CB 1.621 33.457 31.823 0.022 0.000 1.160 129 V HN 1.576 nan 8.190 nan 0.000 0.470 130 G N -2.388 106.432 108.800 0.034 0.000 2.782 130 G HA2 0.923 4.882 3.960 -0.000 0.000 0.304 130 G HA3 0.923 4.882 3.960 -0.000 0.000 0.304 130 G C -0.365 174.572 174.900 0.061 0.000 1.315 130 G CA -0.015 45.115 45.100 0.050 0.000 0.791 130 G HN 1.931 nan 8.290 nan 0.000 0.519 131 G N -1.353 107.507 108.800 0.100 0.000 2.399 131 G HA2 0.389 4.349 3.960 -0.000 0.000 0.256 131 G HA3 0.389 4.349 3.960 -0.000 0.000 0.256 131 G C -1.398 173.677 174.900 0.293 0.000 1.236 131 G CA -0.245 44.940 45.100 0.141 0.000 0.914 131 G HN 0.685 nan 8.290 nan 0.000 0.482 132 E N 0.859 121.277 120.200 0.364 0.000 2.070 132 E HA 0.276 4.626 4.350 -0.000 0.000 0.282 132 E C 0.300 176.986 176.600 0.143 0.000 1.104 132 E CA -0.470 56.142 56.400 0.354 0.000 0.876 132 E CB 0.384 30.300 29.700 0.359 0.000 1.055 132 E HN 0.376 nan 8.360 nan 0.000 0.401 133 L N 7.532 128.795 121.223 0.067 0.000 2.717 133 L HA -0.116 4.224 4.340 -0.000 0.000 0.281 133 L C 1.132 178.018 176.870 0.026 0.000 1.329 133 L CA -0.304 54.561 54.840 0.041 0.000 1.202 133 L CB -0.143 41.926 42.059 0.016 0.000 1.425 133 L HN 0.848 nan 8.230 nan 0.000 0.438 134 I N 1.771 122.374 120.570 0.055 0.000 2.087 134 I HA -0.258 3.912 4.170 -0.000 0.000 0.240 134 I C 1.169 177.285 176.117 -0.003 0.000 1.054 134 I CA 1.393 62.721 61.300 0.046 0.000 1.311 134 I CB -0.946 37.080 38.000 0.044 0.000 1.024 134 I HN 0.788 nan 8.210 nan 0.000 0.402 135 C N -0.974 118.318 119.300 -0.014 0.000 3.037 135 C HA 0.456 4.916 4.460 -0.000 0.000 0.335 135 C C -0.877 174.099 174.990 -0.023 0.000 1.333 135 C CA -1.169 57.828 59.018 -0.035 0.000 1.211 135 C CB 1.021 28.709 27.740 -0.086 0.000 1.377 135 C HN 0.570 nan 8.230 nan 0.000 0.451 136 E N 1.260 121.448 120.200 -0.020 0.000 2.235 136 E HA 0.882 5.232 4.350 -0.000 0.000 0.265 136 E C -1.196 175.345 176.600 -0.098 0.000 0.940 136 E CA -0.813 55.611 56.400 0.041 0.000 0.819 136 E CB 2.239 32.058 29.700 0.198 0.000 1.206 136 E HN 0.864 nan 8.360 nan 0.000 0.409 137 V N 1.513 121.401 119.914 -0.044 0.000 3.048 137 V HA 0.577 4.697 4.120 -0.000 0.000 0.303 137 V C -1.107 175.009 176.094 0.037 0.000 1.214 137 V CA -0.645 61.454 62.300 -0.335 0.000 0.984 137 V CB 1.618 33.026 31.823 -0.692 0.000 1.054 137 V HN 0.935 nan 8.190 nan 0.000 0.430 138 W N 0.000 121.298 121.300 -0.003 0.000 2.388 138 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 138 W CA 0.000 57.552 57.345 0.345 0.000 1.226 138 W CB 0.000 29.580 29.460 0.201 0.000 1.126 138 W HN 0.000 nan 8.180 nan 0.000 0.535