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 1uc3_1_A DATA FIRST_RESID 1 DATA SEQUENCE PIVDSGSVAP LSAAEKTKIR SAWAPVYSNY ETSGVDILVK FFTSTPAAQE DATA SEQUENCE FFPKFKGMTS ADQLKKSADV RWHAERIINA VNDAVASMDD TEKMSMKLRD DATA SEQUENCE LSGKHAKSFQ VDPQYFKVLA AVIADTVAAG DAGFEKLMSM ICILLRSAY 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.314 177.300 0.023 0.000 1.155 1 P CA 0.000 63.118 63.100 0.029 0.000 0.800 1 P CB 0.000 31.712 31.700 0.020 0.000 0.726 2 I N 2.558 123.147 120.570 0.031 0.000 2.379 2 I HA 0.359 4.410 4.170 -0.198 0.000 0.290 2 I C 0.877 176.999 176.117 0.009 0.000 1.063 2 I CA -0.645 60.666 61.300 0.019 0.000 1.351 2 I CB 0.821 38.843 38.000 0.036 0.000 1.410 2 I HN 0.169 nan 8.210 nan 0.000 0.505 3 V N 2.481 122.390 119.914 -0.008 0.000 3.096 3 V HA 0.622 4.623 4.120 -0.198 0.000 0.319 3 V C -0.374 175.706 176.094 -0.024 0.000 1.103 3 V CA -0.661 61.631 62.300 -0.013 0.000 1.016 3 V CB 1.957 33.770 31.823 -0.017 0.000 1.090 3 V HN 0.814 nan 8.190 nan 0.000 0.449 4 D N -0.195 120.190 120.400 -0.024 0.000 2.740 4 D HA 0.437 4.958 4.640 -0.198 0.000 0.301 4 D C -0.020 176.259 176.300 -0.035 0.000 1.408 4 D CA 0.367 54.348 54.000 -0.032 0.000 0.808 4 D CB 0.145 40.936 40.800 -0.014 0.000 1.128 4 D HN 1.083 nan 8.370 nan 0.000 0.465 5 S N -2.231 113.449 115.700 -0.033 0.000 2.595 5 S HA 0.744 5.095 4.470 -0.198 0.000 0.270 5 S C 0.406 174.991 174.600 -0.026 0.000 1.145 5 S CA -0.456 57.727 58.200 -0.029 0.000 0.825 5 S CB 1.370 64.554 63.200 -0.026 0.000 1.107 5 S HN 1.058 nan 8.310 nan 0.000 0.461 6 G N 0.977 109.763 108.800 -0.023 0.000 2.542 6 G HA2 0.188 4.029 3.960 -0.198 0.000 0.235 6 G HA3 0.188 4.029 3.960 -0.198 0.000 0.235 6 G C -0.111 174.774 174.900 -0.025 0.000 1.286 6 G CA 0.036 45.124 45.100 -0.021 0.000 0.904 6 G HN 1.964 nan 8.290 nan 0.000 0.577 7 S N -1.440 114.246 115.700 -0.024 0.000 2.599 7 S HA 0.819 5.170 4.470 -0.198 0.000 0.294 7 S C -0.439 174.144 174.600 -0.028 0.000 1.094 7 S CA 0.369 58.553 58.200 -0.027 0.000 0.931 7 S CB 1.596 64.782 63.200 -0.023 0.000 1.093 7 S HN 2.151 nan 8.310 nan 0.000 0.488 8 V N 1.215 121.109 119.914 -0.033 0.000 2.569 8 V HA 0.922 4.923 4.120 -0.198 0.000 0.301 8 V C 0.112 176.186 176.094 -0.033 0.000 1.044 8 V CA -0.909 61.370 62.300 -0.034 0.000 0.874 8 V CB 0.649 32.445 31.823 -0.045 0.000 1.002 8 V HN 1.173 nan 8.190 nan 0.000 0.424 9 A N 5.956 128.760 122.820 -0.026 0.000 2.555 9 A HA 0.529 4.730 4.320 -0.198 0.000 0.233 9 A C -1.797 175.769 177.584 -0.030 0.000 1.060 9 A CA -0.241 51.782 52.037 -0.024 0.000 0.759 9 A CB -0.751 18.239 19.000 -0.017 0.000 0.995 9 A HN 0.868 nan 8.150 nan 0.000 0.506 10 P HA 0.130 nan 4.420 nan 0.000 0.271 10 P C -0.701 176.580 177.300 -0.032 0.000 1.233 10 P CA 0.036 63.115 63.100 -0.034 0.000 0.795 10 P CB 0.264 31.947 31.700 -0.029 0.000 0.936 11 L N 0.699 121.899 121.223 -0.038 0.000 2.281 11 L HA 0.222 4.443 4.340 -0.198 0.000 0.285 11 L C 1.065 177.921 176.870 -0.022 0.000 1.074 11 L CA -0.427 54.392 54.840 -0.034 0.000 0.817 11 L CB 0.492 42.523 42.059 -0.048 0.000 1.168 11 L HN 0.427 nan 8.230 nan 0.000 0.434 12 S N 2.564 118.256 115.700 -0.013 0.000 2.584 12 S HA 0.246 4.597 4.470 -0.198 0.000 0.270 12 S C 1.304 175.901 174.600 -0.005 0.000 1.346 12 S CA -0.043 58.152 58.200 -0.007 0.000 1.018 12 S CB 1.521 64.720 63.200 -0.001 0.000 0.899 12 S HN 0.691 nan 8.310 nan 0.000 0.542 13 A N 2.688 125.506 122.820 -0.003 0.000 1.908 13 A HA 0.113 4.314 4.320 -0.198 0.000 0.218 13 A C 2.470 180.058 177.584 0.006 0.000 1.181 13 A CA 1.995 54.031 52.037 -0.001 0.000 0.627 13 A CB -1.764 17.236 19.000 -0.000 0.000 0.818 13 A HN 1.433 nan 8.150 nan 0.000 0.445 14 A N 0.000 122.826 122.820 0.009 0.000 1.865 14 A HA -0.223 3.978 4.320 -0.198 0.000 0.217 14 A C 1.921 179.518 177.584 0.023 0.000 1.191 14 A CA 1.765 53.811 52.037 0.015 0.000 0.623 14 A CB -0.678 18.331 19.000 0.015 0.000 0.826 14 A HN 0.656 nan 8.150 nan 0.000 0.444 15 E N -0.002 120.210 120.200 0.021 0.000 2.038 15 E HA -0.242 3.990 4.350 -0.198 0.000 0.195 15 E C 2.094 178.716 176.600 0.036 0.000 1.000 15 E CA 1.560 57.979 56.400 0.031 0.000 0.803 15 E CB -0.275 29.438 29.700 0.020 0.000 0.750 15 E HN 0.611 nan 8.360 nan 0.000 0.448 16 K N 0.369 120.779 120.400 0.017 0.000 2.034 16 K HA -0.176 4.025 4.320 -0.198 0.000 0.214 16 K C 2.399 179.019 176.600 0.034 0.000 1.051 16 K CA 1.979 58.274 56.287 0.012 0.000 0.931 16 K CB -0.466 32.030 32.500 -0.006 0.000 0.715 16 K HN 0.075 nan 8.250 nan 0.000 0.446 17 T N 1.505 116.077 114.554 0.032 0.000 2.665 17 T HA -0.181 4.050 4.350 -0.198 0.000 0.268 17 T C 1.813 176.549 174.700 0.059 0.000 1.035 17 T CA 1.304 63.428 62.100 0.040 0.000 1.151 17 T CB -0.103 68.784 68.868 0.031 0.000 0.862 17 T HN 0.127 nan 8.240 nan 0.000 0.438 18 K N 1.102 121.539 120.400 0.062 0.000 2.032 18 K HA -0.006 4.195 4.320 -0.198 0.000 0.209 18 K C 2.250 178.917 176.600 0.113 0.000 1.048 18 K CA 1.288 57.620 56.287 0.075 0.000 0.927 18 K CB -0.774 31.769 32.500 0.071 0.000 0.712 18 K HN 0.402 nan 8.250 nan 0.000 0.441 19 I N 0.704 121.358 120.570 0.140 0.000 2.151 19 I HA -0.340 3.711 4.170 -0.198 0.000 0.243 19 I C 2.452 178.708 176.117 0.231 0.000 1.080 19 I CA 1.453 62.889 61.300 0.227 0.000 1.339 19 I CB -0.217 37.896 38.000 0.189 0.000 1.039 19 I HN 0.184 nan 8.210 nan 0.000 0.409 20 R N 0.234 120.828 120.500 0.156 0.000 2.096 20 R HA -0.113 4.108 4.340 -0.198 0.000 0.235 20 R C 2.459 178.866 176.300 0.179 0.000 1.127 20 R CA 1.661 57.861 56.100 0.167 0.000 0.968 20 R CB -0.412 29.947 30.300 0.098 0.000 0.861 20 R HN 0.318 nan 8.270 nan 0.000 0.440 21 S N 0.966 116.744 115.700 0.130 0.000 2.355 21 S HA -0.116 4.235 4.470 -0.198 0.000 0.222 21 S C 2.143 176.802 174.600 0.099 0.000 1.031 21 S CA 1.244 59.503 58.200 0.098 0.000 0.993 21 S CB -0.169 63.072 63.200 0.069 0.000 0.859 21 S HN 0.479 nan 8.310 nan 0.000 0.453 22 A N 0.934 123.821 122.820 0.112 0.000 1.929 22 A HA -0.056 4.145 4.320 -0.198 0.000 0.216 22 A C 1.844 179.491 177.584 0.105 0.000 1.176 22 A CA 0.838 52.917 52.037 0.070 0.000 0.628 22 A CB -0.819 18.194 19.000 0.022 0.000 0.816 22 A HN 0.766 nan 8.150 nan 0.000 0.444 23 W N 0.878 122.199 121.300 0.034 0.000 2.418 23 W HA -0.094 4.436 4.660 -0.216 0.000 0.292 23 W C 2.210 178.798 176.519 0.116 0.000 1.213 23 W CA 1.476 58.870 57.345 0.082 0.000 1.283 23 W CB -0.236 29.308 29.460 0.140 0.000 1.119 23 W HN 0.431 nan 8.180 nan 0.000 0.542 24 A N 1.735 124.642 122.820 0.145 0.000 1.869 24 A HA -0.247 3.954 4.320 -0.198 0.000 0.218 24 A C -0.194 177.375 177.584 -0.024 0.000 1.203 24 A CA 2.462 54.549 52.037 0.083 0.000 0.638 24 A CB -2.226 16.842 19.000 0.113 0.000 0.831 24 A HN 0.230 nan 8.150 nan 0.000 0.450 25 P HA -0.124 nan 4.420 nan 0.000 0.215 25 P C 1.648 178.863 177.300 -0.142 0.000 1.157 25 P CA 1.636 64.695 63.100 -0.070 0.000 0.874 25 P CB -0.184 31.482 31.700 -0.056 0.000 0.790 26 V N -1.432 118.339 119.914 -0.238 0.000 2.261 26 V HA -0.275 3.726 4.120 -0.198 0.000 0.246 26 V C 2.331 178.187 176.094 -0.396 0.000 1.047 26 V CA 1.878 63.972 62.300 -0.344 0.000 1.015 26 V CB -1.457 30.070 31.823 -0.493 0.000 0.642 26 V HN 0.060 nan 8.190 nan 0.000 0.446 27 Y N 0.780 120.668 120.300 -0.687 0.000 2.242 27 Y HA -0.216 4.204 4.550 -0.216 0.000 0.291 27 Y C 2.872 178.743 175.900 -0.048 0.000 1.137 27 Y CA 1.653 59.506 58.100 -0.411 0.000 1.181 27 Y CB -0.225 37.981 38.460 -0.422 0.000 0.989 27 Y HN 0.234 nan 8.280 nan 0.000 0.527 28 S N 0.216 115.883 115.700 -0.056 0.000 2.462 28 S HA -0.240 4.111 4.470 -0.198 0.000 0.243 28 S C 1.080 175.570 174.600 -0.183 0.000 1.003 28 S CA 1.636 59.803 58.200 -0.056 0.000 0.970 28 S CB -0.649 62.542 63.200 -0.015 0.000 0.762 28 S HN 0.608 nan 8.310 nan 0.000 0.510 29 N N -0.050 118.511 118.700 -0.233 0.000 2.571 29 N HA 0.215 4.836 4.740 -0.198 0.000 0.298 29 N C 0.452 175.786 175.510 -0.293 0.000 1.671 29 N CA -0.421 52.468 53.050 -0.269 0.000 0.900 29 N CB -0.006 38.374 38.487 -0.178 0.000 1.365 29 N HN 0.490 nan 8.380 nan 0.000 0.493 30 Y N -0.673 119.411 120.300 -0.361 0.000 2.256 30 Y HA -0.011 4.427 4.550 -0.187 0.000 0.288 30 Y C 1.535 177.341 175.900 -0.157 0.000 1.155 30 Y CA 1.111 59.020 58.100 -0.317 0.000 1.203 30 Y CB -0.419 37.725 38.460 -0.527 0.000 0.980 30 Y HN 0.045 nan 8.280 nan 0.000 0.530 31 E N 0.622 120.517 120.200 -0.508 0.000 2.085 31 E HA -0.139 4.092 4.350 -0.198 0.000 0.194 31 E C 2.154 178.699 176.600 -0.092 0.000 0.994 31 E CA 2.386 58.648 56.400 -0.230 0.000 0.801 31 E CB -0.463 29.038 29.700 -0.331 0.000 0.743 31 E HN 0.596 nan 8.360 nan 0.000 0.453 32 T N -0.480 113.994 114.554 -0.133 0.000 2.814 32 T HA -0.019 4.212 4.350 -0.198 0.000 0.254 32 T C 2.040 176.711 174.700 -0.050 0.000 1.037 32 T CA 0.993 63.044 62.100 -0.082 0.000 1.143 32 T CB -0.253 68.557 68.868 -0.097 0.000 0.866 32 T HN 0.033 nan 8.240 nan 0.000 0.431 33 S N 1.244 116.905 115.700 -0.066 0.000 2.365 33 S HA -0.121 4.230 4.470 -0.198 0.000 0.225 33 S C 2.403 177.011 174.600 0.013 0.000 1.039 33 S CA 1.427 59.600 58.200 -0.045 0.000 1.033 33 S CB -1.015 62.125 63.200 -0.100 0.000 0.887 33 S HN 0.634 nan 8.310 nan 0.000 0.447 34 G N 1.339 110.170 108.800 0.053 0.000 2.446 34 G HA2 -0.178 3.663 3.960 -0.198 0.000 0.217 34 G HA3 -0.178 3.663 3.960 -0.198 0.000 0.217 34 G C 1.463 176.405 174.900 0.070 0.000 1.168 34 G CA 1.122 46.280 45.100 0.097 0.000 0.771 34 G HN 0.411 nan 8.290 nan 0.000 0.551 35 V N 1.485 121.426 119.914 0.045 0.000 2.214 35 V HA -0.197 3.804 4.120 -0.198 0.000 0.245 35 V C 2.623 178.730 176.094 0.022 0.000 1.047 35 V CA 2.307 64.620 62.300 0.021 0.000 0.998 35 V CB -0.580 31.241 31.823 -0.003 0.000 0.633 35 V HN 0.307 nan 8.190 nan 0.000 0.446 36 D N -0.183 120.225 120.400 0.014 0.000 2.170 36 D HA -0.216 4.305 4.640 -0.198 0.000 0.193 36 D C 2.019 178.350 176.300 0.052 0.000 1.004 36 D CA 1.809 55.821 54.000 0.020 0.000 0.860 36 D CB -0.257 40.546 40.800 0.006 0.000 0.931 36 D HN 0.438 nan 8.370 nan 0.000 0.448 37 I N 0.089 120.699 120.570 0.066 0.000 2.163 37 I HA -0.245 3.806 4.170 -0.198 0.000 0.240 37 I C 2.458 178.664 176.117 0.148 0.000 1.081 37 I CA 0.484 61.847 61.300 0.104 0.000 1.353 37 I CB -0.157 37.909 38.000 0.110 0.000 1.054 37 I HN 0.008 nan 8.210 nan 0.000 0.407 38 L N 0.607 121.903 121.223 0.122 0.000 2.012 38 L HA -0.175 4.046 4.340 -0.198 0.000 0.210 38 L C 2.405 179.381 176.870 0.177 0.000 1.073 38 L CA 1.824 56.752 54.840 0.146 0.000 0.748 38 L CB -0.514 41.584 42.059 0.065 0.000 0.891 38 L HN -0.011 nan 8.230 nan 0.000 0.431 39 V N -0.084 119.886 119.914 0.092 0.000 2.332 39 V HA -0.332 3.669 4.120 -0.198 0.000 0.248 39 V C 2.642 178.821 176.094 0.142 0.000 1.055 39 V CA 2.205 64.558 62.300 0.088 0.000 1.038 39 V CB -0.854 30.982 31.823 0.022 0.000 0.651 39 V HN 0.540 nan 8.190 nan 0.000 0.450 40 K N -0.339 120.136 120.400 0.124 0.000 2.026 40 K HA -0.221 3.980 4.320 -0.198 0.000 0.208 40 K C 2.173 178.844 176.600 0.118 0.000 1.048 40 K CA 1.896 58.244 56.287 0.103 0.000 0.929 40 K CB -0.322 32.237 32.500 0.098 0.000 0.713 40 K HN 0.389 nan 8.250 nan 0.000 0.439 41 F N 1.054 121.047 119.950 0.072 0.000 2.095 41 F HA -0.232 4.178 4.527 -0.196 0.000 0.298 41 F C 1.831 177.669 175.800 0.065 0.000 1.104 41 F CA 1.434 59.479 58.000 0.076 0.000 1.232 41 F CB -0.612 38.448 39.000 0.099 0.000 0.987 41 F HN 0.076 nan 8.300 nan 0.000 0.475 42 F N 1.747 121.557 119.950 -0.232 0.000 2.011 42 F HA -0.246 4.167 4.527 -0.190 0.000 0.296 42 F C 2.996 178.599 175.800 -0.328 0.000 1.144 42 F CA 2.955 60.731 58.000 -0.373 0.000 1.185 42 F CB -1.290 37.577 39.000 -0.221 0.000 0.961 42 F HN 0.167 nan 8.300 nan 0.000 0.485 43 T N -1.745 112.718 114.554 -0.151 0.000 2.737 43 T HA -0.221 4.010 4.350 -0.198 0.000 0.269 43 T C 2.090 176.647 174.700 -0.239 0.000 1.040 43 T CA 1.860 63.829 62.100 -0.217 0.000 1.142 43 T CB -1.296 67.541 68.868 -0.053 0.000 0.861 43 T HN 0.405 nan 8.240 nan 0.000 0.456 44 S N 0.259 115.837 115.700 -0.204 0.000 2.522 44 S HA 0.098 4.449 4.470 -0.198 0.000 0.227 44 S C 0.803 175.261 174.600 -0.236 0.000 0.986 44 S CA 0.090 58.188 58.200 -0.169 0.000 0.929 44 S CB -0.322 62.828 63.200 -0.085 0.000 0.769 44 S HN 0.518 nan 8.310 nan 0.000 0.529 45 T N 3.401 117.709 114.554 -0.410 0.000 3.226 45 T HA 0.398 4.629 4.350 -0.198 0.000 0.378 45 T C -2.439 171.987 174.700 -0.457 0.000 1.380 45 T CA -1.142 60.708 62.100 -0.416 0.000 1.396 45 T CB 1.591 70.089 68.868 -0.617 0.000 1.044 45 T HN -0.005 nan 8.240 nan 0.000 0.586 46 P HA -0.062 nan 4.420 nan 0.000 0.218 46 P C 1.581 178.731 177.300 -0.248 0.000 1.148 46 P CA 0.580 63.486 63.100 -0.322 0.000 0.822 46 P CB 0.191 31.765 31.700 -0.210 0.000 0.784 47 A N -0.097 122.632 122.820 -0.152 0.000 2.019 47 A HA -0.012 4.189 4.320 -0.198 0.000 0.219 47 A C 2.034 179.569 177.584 -0.082 0.000 1.164 47 A CA 1.719 53.738 52.037 -0.031 0.000 0.644 47 A CB -1.275 17.821 19.000 0.160 0.000 0.805 47 A HN 0.220 nan 8.150 nan 0.000 0.449 48 A N -1.122 121.471 122.820 -0.378 0.000 2.415 48 A HA 0.277 4.478 4.320 -0.198 0.000 0.248 48 A C 1.554 179.207 177.584 0.115 0.000 1.299 48 A CA 0.192 52.008 52.037 -0.369 0.000 0.899 48 A CB -0.212 18.107 19.000 -1.136 0.000 0.997 48 A HN 0.602 nan 8.150 nan 0.000 0.506 49 Q N -0.048 119.715 119.800 -0.061 0.000 2.269 49 Q HA -0.120 4.101 4.340 -0.198 0.000 0.201 49 Q C 1.570 177.724 176.000 0.256 0.000 0.946 49 Q CA 1.181 57.050 55.803 0.110 0.000 0.877 49 Q CB -0.050 28.465 28.738 -0.371 0.000 0.963 49 Q HN 0.968 nan 8.270 nan 0.000 0.472 50 E N -0.031 120.128 120.200 -0.068 0.000 2.472 50 E HA -0.136 4.095 4.350 -0.198 0.000 0.200 50 E C 0.522 176.953 176.600 -0.282 0.000 1.046 50 E CA 0.596 56.865 56.400 -0.218 0.000 0.871 50 E CB -0.090 29.356 29.700 -0.422 0.000 0.806 50 E HN 0.267 nan 8.360 nan 0.000 0.533 51 F N -0.035 120.012 119.950 0.162 0.000 2.732 51 F HA 0.253 4.660 4.527 -0.201 0.000 0.303 51 F C -0.055 175.575 175.800 -0.283 0.000 1.110 51 F CA -0.243 57.737 58.000 -0.033 0.000 1.355 51 F CB 0.226 39.174 39.000 -0.086 0.000 1.081 51 F HN -0.069 nan 8.300 nan 0.000 0.565 52 F N 0.176 120.145 119.950 0.031 0.000 2.471 52 F HA 0.376 4.779 4.527 -0.207 0.000 0.318 52 F C -1.725 174.000 175.800 -0.125 0.000 1.308 52 F CA -2.789 55.061 58.000 -0.251 0.000 1.162 52 F CB 0.175 38.741 39.000 -0.723 0.000 1.383 52 F HN -0.163 nan 8.300 nan 0.000 0.552 53 P HA -0.246 nan 4.420 nan 0.000 0.217 53 P C 1.227 178.621 177.300 0.156 0.000 1.158 53 P CA 1.899 65.055 63.100 0.094 0.000 0.887 53 P CB 0.186 31.918 31.700 0.052 0.000 0.792 54 K N -2.223 118.279 120.400 0.169 0.000 2.519 54 K HA -0.065 4.136 4.320 -0.198 0.000 0.196 54 K C 1.258 178.156 176.600 0.496 0.000 1.041 54 K CA 0.801 57.257 56.287 0.281 0.000 0.954 54 K CB -0.352 32.317 32.500 0.281 0.000 0.774 54 K HN 0.187 nan 8.250 nan 0.000 0.480 55 F N 1.310 121.329 119.950 0.114 0.000 2.656 55 F HA 0.129 4.529 4.527 -0.212 0.000 0.291 55 F C 0.827 176.675 175.800 0.080 0.000 1.122 55 F CA -0.676 57.349 58.000 0.043 0.000 1.427 55 F CB -0.392 38.557 39.000 -0.085 0.000 1.125 55 F HN -0.180 nan 8.300 nan 0.000 0.583 56 K N 0.385 120.967 120.400 0.303 0.000 2.548 56 K HA 0.142 4.343 4.320 -0.198 0.000 0.277 56 K C 1.285 177.971 176.600 0.144 0.000 1.001 56 K CA 1.370 57.777 56.287 0.199 0.000 1.102 56 K CB -0.099 32.486 32.500 0.141 0.000 0.848 56 K HN 0.466 nan 8.250 nan 0.000 0.487 57 G N 3.099 111.972 108.800 0.121 0.000 2.349 57 G HA2 -0.265 3.576 3.960 -0.198 0.000 0.213 57 G HA3 -0.265 3.576 3.960 -0.198 0.000 0.213 57 G C 0.006 174.953 174.900 0.078 0.000 1.044 57 G CA 0.089 45.237 45.100 0.081 0.000 0.633 57 G HN 0.549 nan 8.290 nan 0.000 0.506 58 M N 1.616 121.275 119.600 0.099 0.000 2.318 58 M HA 0.574 4.935 4.480 -0.198 0.000 0.347 58 M C 1.199 177.607 176.300 0.180 0.000 1.175 58 M CA 0.678 56.027 55.300 0.082 0.000 1.075 58 M CB 1.795 34.393 32.600 -0.002 0.000 1.614 58 M HN 0.430 nan 8.290 nan 0.000 0.456 59 T N -3.757 110.882 114.554 0.142 0.000 3.123 59 T HA 0.117 4.348 4.350 -0.198 0.000 0.266 59 T C 0.436 175.196 174.700 0.100 0.000 0.873 59 T CA -0.205 61.992 62.100 0.161 0.000 0.854 59 T CB 0.056 68.956 68.868 0.053 0.000 1.254 59 T HN 0.652 nan 8.240 nan 0.000 0.570 60 S N 1.072 116.808 115.700 0.060 0.000 2.541 60 S HA 0.788 5.139 4.470 -0.198 0.000 0.283 60 S C 1.728 176.344 174.600 0.027 0.000 1.196 60 S CA -0.191 58.026 58.200 0.029 0.000 1.062 60 S CB 1.541 64.746 63.200 0.009 0.000 1.009 60 S HN 0.498 nan 8.310 nan 0.000 0.502 61 A N 2.565 125.396 122.820 0.020 0.000 1.927 61 A HA -0.200 4.001 4.320 -0.198 0.000 0.220 61 A C 1.580 179.154 177.584 -0.016 0.000 1.185 61 A CA 2.375 54.416 52.037 0.007 0.000 0.639 61 A CB -1.392 17.611 19.000 0.004 0.000 0.820 61 A HN 0.922 nan 8.150 nan 0.000 0.451 62 D N -0.553 119.838 120.400 -0.015 0.000 2.092 62 D HA -0.168 4.353 4.640 -0.198 0.000 0.193 62 D C 2.257 178.535 176.300 -0.036 0.000 0.994 62 D CA 1.741 55.727 54.000 -0.023 0.000 0.828 62 D CB -0.363 40.427 40.800 -0.017 0.000 0.963 62 D HN 0.670 nan 8.370 nan 0.000 0.450 63 Q N 0.162 119.942 119.800 -0.034 0.000 1.975 63 Q HA -0.136 4.085 4.340 -0.198 0.000 0.205 63 Q C 2.511 178.453 176.000 -0.096 0.000 0.990 63 Q CA 0.999 56.772 55.803 -0.050 0.000 0.845 63 Q CB -0.422 28.297 28.738 -0.033 0.000 0.913 63 Q HN 0.292 nan 8.270 nan 0.000 0.420 64 L N 0.869 122.017 121.223 -0.126 0.000 2.011 64 L HA -0.328 3.893 4.340 -0.198 0.000 0.225 64 L C 2.374 179.115 176.870 -0.215 0.000 1.084 64 L CA 1.783 56.475 54.840 -0.247 0.000 0.791 64 L CB -0.722 41.199 42.059 -0.230 0.000 0.898 64 L HN 0.225 nan 8.230 nan 0.000 0.440 65 K N -0.387 119.937 120.400 -0.128 0.000 2.280 65 K HA -0.137 4.064 4.320 -0.198 0.000 0.202 65 K C 1.907 178.460 176.600 -0.078 0.000 1.047 65 K CA 0.839 57.070 56.287 -0.093 0.000 0.942 65 K CB -0.049 32.415 32.500 -0.059 0.000 0.739 65 K HN 0.216 nan 8.250 nan 0.000 0.457 66 K N 0.633 120.987 120.400 -0.078 0.000 2.400 66 K HA 0.052 4.253 4.320 -0.198 0.000 0.194 66 K C 0.723 177.285 176.600 -0.063 0.000 1.033 66 K CA 0.133 56.385 56.287 -0.058 0.000 1.021 66 K CB 0.510 32.982 32.500 -0.046 0.000 0.808 66 K HN -0.059 nan 8.250 nan 0.000 0.505 67 S N 0.626 116.266 115.700 -0.101 0.000 2.505 67 S HA 0.303 4.655 4.470 -0.198 0.000 0.276 67 S C 1.191 175.754 174.600 -0.063 0.000 1.274 67 S CA -0.101 58.037 58.200 -0.104 0.000 1.053 67 S CB 1.181 64.259 63.200 -0.203 0.000 0.919 67 S HN 0.279 nan 8.310 nan 0.000 0.490 68 A N 4.559 127.373 122.820 -0.011 0.000 1.930 68 A HA -0.053 4.148 4.320 -0.198 0.000 0.217 68 A C 1.737 179.391 177.584 0.116 0.000 1.175 68 A CA 1.591 53.653 52.037 0.042 0.000 0.627 68 A CB -0.508 18.509 19.000 0.028 0.000 0.815 68 A HN 0.891 nan 8.150 nan 0.000 0.443 69 D N -0.004 120.458 120.400 0.104 0.000 2.178 69 D HA -0.088 4.433 4.640 -0.198 0.000 0.202 69 D C 1.932 178.396 176.300 0.273 0.000 0.974 69 D CA 1.390 55.526 54.000 0.227 0.000 0.841 69 D CB -0.423 40.510 40.800 0.220 0.000 0.953 69 D HN 0.293 nan 8.370 nan 0.000 0.478 70 V N 1.272 121.152 119.914 -0.057 0.000 2.548 70 V HA -0.135 3.866 4.120 -0.198 0.000 0.249 70 V C 2.467 178.588 176.094 0.045 0.000 1.055 70 V CA 1.158 63.293 62.300 -0.274 0.000 1.065 70 V CB -0.326 31.053 31.823 -0.739 0.000 0.681 70 V HN 0.112 nan 8.190 nan 0.000 0.462 71 R N -0.996 119.554 120.500 0.083 0.000 2.057 71 R HA -0.149 4.072 4.340 -0.198 0.000 0.229 71 R C 2.255 178.726 176.300 0.285 0.000 1.136 71 R CA 1.733 57.919 56.100 0.144 0.000 0.952 71 R CB -0.522 29.848 30.300 0.117 0.000 0.848 71 R HN 0.676 nan 8.270 nan 0.000 0.430 72 W N 1.732 123.108 121.300 0.126 0.000 2.342 72 W HA -0.268 4.435 4.660 0.073 0.000 0.297 72 W C 1.842 178.493 176.519 0.219 0.000 1.213 72 W CA 1.580 59.013 57.345 0.147 0.000 1.251 72 W CB -0.244 29.283 29.460 0.111 0.000 1.136 72 W HN 0.323 nan 8.180 nan 0.000 0.526 73 H N -0.168 118.954 119.070 0.087 0.000 2.389 73 H HA -0.098 4.332 4.556 -0.210 0.000 0.299 73 H C 2.340 177.672 175.328 0.007 0.000 1.081 73 H CA 1.395 57.437 56.048 -0.010 0.000 1.345 73 H CB 0.022 29.942 29.762 0.262 0.000 1.393 73 H HN 0.134 nan 8.280 nan 0.000 0.520 74 A N 0.829 123.751 122.820 0.170 0.000 1.898 74 A HA -0.153 4.049 4.320 -0.198 0.000 0.216 74 A C 2.126 179.767 177.584 0.095 0.000 1.181 74 A CA 1.570 53.664 52.037 0.095 0.000 0.620 74 A CB -0.323 18.732 19.000 0.091 0.000 0.819 74 A HN 0.545 nan 8.150 nan 0.000 0.442 75 E N -0.449 119.810 120.200 0.098 0.000 2.110 75 E HA -0.175 4.056 4.350 -0.198 0.000 0.193 75 E C 2.261 178.822 176.600 -0.064 0.000 0.988 75 E CA 1.306 57.771 56.400 0.108 0.000 0.804 75 E CB -0.103 29.736 29.700 0.232 0.000 0.745 75 E HN 0.555 nan 8.360 nan 0.000 0.458 76 R N 0.136 120.503 120.500 -0.222 0.000 2.093 76 R HA 0.029 4.250 4.340 -0.198 0.000 0.224 76 R C 2.299 178.573 176.300 -0.042 0.000 1.101 76 R CA 0.830 56.783 56.100 -0.245 0.000 0.979 76 R CB -0.141 29.886 30.300 -0.455 0.000 0.877 76 R HN 0.156 nan 8.270 nan 0.000 0.441 77 I N 0.285 120.878 120.570 0.038 0.000 2.226 77 I HA -0.267 3.784 4.170 -0.198 0.000 0.245 77 I C 2.191 178.380 176.117 0.119 0.000 1.100 77 I CA 1.026 62.383 61.300 0.095 0.000 1.374 77 I CB -0.199 37.858 38.000 0.096 0.000 1.057 77 I HN 0.134 nan 8.210 nan 0.000 0.413 78 I N 1.123 121.785 120.570 0.154 0.000 2.252 78 I HA -0.258 3.793 4.170 -0.198 0.000 0.245 78 I C 2.158 178.474 176.117 0.332 0.000 1.102 78 I CA 1.693 63.166 61.300 0.288 0.000 1.385 78 I CB -0.589 37.580 38.000 0.281 0.000 1.064 78 I HN 0.188 nan 8.210 nan 0.000 0.414 79 N N 0.651 119.455 118.700 0.173 0.000 2.309 79 N HA -0.081 4.541 4.740 -0.198 0.000 0.182 79 N C 1.821 177.368 175.510 0.062 0.000 1.018 79 N CA 1.227 54.363 53.050 0.144 0.000 0.876 79 N CB -0.106 38.384 38.487 0.004 0.000 0.972 79 N HN 0.477 nan 8.380 nan 0.000 0.434 80 A N 0.575 123.419 122.820 0.040 0.000 2.015 80 A HA -0.046 4.155 4.320 -0.198 0.000 0.219 80 A C 2.358 179.903 177.584 -0.064 0.000 1.163 80 A CA 0.974 53.006 52.037 -0.008 0.000 0.646 80 A CB -0.282 18.726 19.000 0.014 0.000 0.806 80 A HN 0.111 nan 8.150 nan 0.000 0.448 81 V N 0.275 120.164 119.914 -0.041 0.000 2.649 81 V HA -0.145 3.856 4.120 -0.198 0.000 0.248 81 V C 2.287 178.104 176.094 -0.462 0.000 1.054 81 V CA 1.811 63.978 62.300 -0.221 0.000 1.073 81 V CB -1.041 30.705 31.823 -0.129 0.000 0.699 81 V HN 0.694 nan 8.190 nan 0.000 0.463 82 N N 1.142 119.720 118.700 -0.203 0.000 2.084 82 N HA -0.206 4.416 4.740 -0.198 0.000 0.190 82 N C 1.514 176.831 175.510 -0.321 0.000 1.030 82 N CA 1.861 54.739 53.050 -0.287 0.000 0.849 82 N CB -0.246 38.155 38.487 -0.143 0.000 1.012 82 N HN 0.423 nan 8.380 nan 0.000 0.423 83 D N -0.083 120.199 120.400 -0.197 0.000 2.182 83 D HA -0.143 4.378 4.640 -0.198 0.000 0.201 83 D C 1.700 177.883 176.300 -0.195 0.000 0.986 83 D CA 1.199 55.103 54.000 -0.160 0.000 0.847 83 D CB -0.373 40.367 40.800 -0.100 0.000 0.942 83 D HN 0.484 nan 8.370 nan 0.000 0.467 84 A N 1.064 123.734 122.820 -0.251 0.000 1.855 84 A HA -0.124 4.077 4.320 -0.198 0.000 0.215 84 A C 2.552 179.958 177.584 -0.297 0.000 1.191 84 A CA 1.988 53.867 52.037 -0.263 0.000 0.613 84 A CB -0.953 17.867 19.000 -0.300 0.000 0.829 84 A HN 0.212 nan 8.150 nan 0.000 0.442 85 V N -2.186 117.473 119.914 -0.426 0.000 2.407 85 V HA -0.068 3.933 4.120 -0.198 0.000 0.248 85 V C 2.377 178.327 176.094 -0.241 0.000 1.055 85 V CA 1.997 64.066 62.300 -0.386 0.000 1.049 85 V CB -1.436 30.023 31.823 -0.606 0.000 0.662 85 V HN 0.568 nan 8.190 nan 0.000 0.455 86 A N -0.360 122.322 122.820 -0.229 0.000 2.239 86 A HA 0.196 4.397 4.320 -0.198 0.000 0.209 86 A C 1.851 179.368 177.584 -0.112 0.000 1.171 86 A CA 1.233 53.186 52.037 -0.140 0.000 0.768 86 A CB -0.502 18.419 19.000 -0.132 0.000 0.790 86 A HN 0.658 nan 8.150 nan 0.000 0.478 87 S N -1.037 114.585 115.700 -0.130 0.000 3.021 87 S HA 0.240 4.591 4.470 -0.198 0.000 0.252 87 S C 0.893 175.431 174.600 -0.104 0.000 0.996 87 S CA -0.394 57.744 58.200 -0.103 0.000 1.084 87 S CB -0.035 63.104 63.200 -0.101 0.000 1.021 87 S HN 0.543 nan 8.310 nan 0.000 0.566 88 M N 0.828 120.363 119.600 -0.108 0.000 2.460 88 M HA 0.016 4.377 4.480 -0.198 0.000 0.263 88 M C 0.485 176.742 176.300 -0.072 0.000 1.071 88 M CA 1.079 56.319 55.300 -0.100 0.000 1.096 88 M CB -0.139 32.402 32.600 -0.099 0.000 1.408 88 M HN 0.073 nan 8.290 nan 0.000 0.463 89 D N 0.464 120.828 120.400 -0.060 0.000 2.336 89 D HA 0.055 4.576 4.640 -0.198 0.000 0.228 89 D C -0.250 176.023 176.300 -0.045 0.000 1.120 89 D CA 0.566 54.538 54.000 -0.046 0.000 0.839 89 D CB 0.235 41.014 40.800 -0.035 0.000 0.932 89 D HN 0.169 nan 8.370 nan 0.000 0.509 90 D N -0.314 120.054 120.400 -0.054 0.000 2.411 90 D HA 0.057 4.578 4.640 -0.198 0.000 0.239 90 D C 0.834 177.099 176.300 -0.057 0.000 1.307 90 D CA -0.156 53.815 54.000 -0.050 0.000 0.930 90 D CB 0.780 41.552 40.800 -0.047 0.000 1.395 90 D HN -0.254 nan 8.370 nan 0.000 0.536 91 T N 0.854 115.375 114.554 -0.055 0.000 2.833 91 T HA -0.141 4.090 4.350 -0.198 0.000 0.269 91 T C 1.547 176.214 174.700 -0.056 0.000 1.054 91 T CA 0.997 63.060 62.100 -0.060 0.000 1.135 91 T CB 0.286 69.121 68.868 -0.055 0.000 0.869 91 T HN 0.472 nan 8.240 nan 0.000 0.466 92 E N 1.021 121.193 120.200 -0.047 0.000 2.107 92 E HA -0.138 4.094 4.350 -0.198 0.000 0.191 92 E C 2.246 178.819 176.600 -0.045 0.000 0.982 92 E CA 0.898 57.273 56.400 -0.043 0.000 0.809 92 E CB -0.002 29.677 29.700 -0.035 0.000 0.756 92 E HN 0.412 nan 8.360 nan 0.000 0.459 93 K N 0.376 120.747 120.400 -0.047 0.000 2.031 93 K HA -0.122 4.080 4.320 -0.198 0.000 0.205 93 K C 2.339 178.904 176.600 -0.059 0.000 1.049 93 K CA 1.113 57.371 56.287 -0.048 0.000 0.939 93 K CB -0.154 32.318 32.500 -0.047 0.000 0.717 93 K HN 0.149 nan 8.250 nan 0.000 0.438 94 M N 0.684 120.241 119.600 -0.071 0.000 2.065 94 M HA -0.205 4.156 4.480 -0.198 0.000 0.259 94 M C 1.963 178.212 176.300 -0.085 0.000 1.069 94 M CA 1.987 57.234 55.300 -0.088 0.000 1.110 94 M CB -0.125 32.413 32.600 -0.104 0.000 1.328 94 M HN 0.104 nan 8.290 nan 0.000 0.405 95 S N 0.600 116.253 115.700 -0.077 0.000 2.370 95 S HA -0.185 4.166 4.470 -0.198 0.000 0.226 95 S C 1.801 176.362 174.600 -0.064 0.000 1.033 95 S CA 1.775 59.931 58.200 -0.073 0.000 1.011 95 S CB -0.355 62.807 63.200 -0.063 0.000 0.852 95 S HN 0.529 nan 8.310 nan 0.000 0.457 96 M N 0.913 120.480 119.600 -0.055 0.000 2.080 96 M HA -0.163 4.198 4.480 -0.198 0.000 0.260 96 M C 2.129 178.400 176.300 -0.047 0.000 1.068 96 M CA 1.512 56.783 55.300 -0.047 0.000 1.109 96 M CB -0.493 32.083 32.600 -0.040 0.000 1.342 96 M HN 0.234 nan 8.290 nan 0.000 0.405 97 K N 0.395 120.765 120.400 -0.050 0.000 2.025 97 K HA -0.059 4.142 4.320 -0.198 0.000 0.207 97 K C 1.847 178.418 176.600 -0.049 0.000 1.049 97 K CA 1.078 57.339 56.287 -0.045 0.000 0.933 97 K CB -0.249 32.222 32.500 -0.048 0.000 0.714 97 K HN 0.306 nan 8.250 nan 0.000 0.438 98 L N 0.715 121.895 121.223 -0.071 0.000 2.275 98 L HA -0.099 4.122 4.340 -0.198 0.000 0.215 98 L C 2.391 179.211 176.870 -0.082 0.000 1.119 98 L CA 0.867 55.651 54.840 -0.092 0.000 0.790 98 L CB -0.233 41.749 42.059 -0.129 0.000 0.919 98 L HN 0.142 nan 8.230 nan 0.000 0.443 99 R N -0.312 120.148 120.500 -0.066 0.000 2.119 99 R HA -0.128 4.093 4.340 -0.198 0.000 0.222 99 R C 1.714 177.987 176.300 -0.045 0.000 1.088 99 R CA 1.347 57.413 56.100 -0.055 0.000 0.984 99 R CB -0.190 30.080 30.300 -0.050 0.000 0.884 99 R HN 0.284 nan 8.270 nan 0.000 0.447 100 D N 0.654 121.030 120.400 -0.040 0.000 2.084 100 D HA -0.148 4.373 4.640 -0.198 0.000 0.196 100 D C 1.707 177.996 176.300 -0.018 0.000 0.985 100 D CA 0.694 54.672 54.000 -0.036 0.000 0.826 100 D CB 0.072 40.855 40.800 -0.030 0.000 0.978 100 D HN -0.052 nan 8.370 nan 0.000 0.456 101 L N 0.187 121.418 121.223 0.013 0.000 2.191 101 L HA -0.079 4.142 4.340 -0.198 0.000 0.212 101 L C 2.232 179.220 176.870 0.195 0.000 1.103 101 L CA 1.408 56.312 54.840 0.105 0.000 0.769 101 L CB -1.037 41.081 42.059 0.099 0.000 0.908 101 L HN 0.032 nan 8.230 nan 0.000 0.438 102 S N -0.894 114.837 115.700 0.052 0.000 2.368 102 S HA -0.117 4.234 4.470 -0.198 0.000 0.224 102 S C 2.100 176.721 174.600 0.036 0.000 1.029 102 S CA 1.173 59.406 58.200 0.055 0.000 0.988 102 S CB -0.658 62.535 63.200 -0.013 0.000 0.838 102 S HN 0.594 nan 8.310 nan 0.000 0.462 103 G N 1.405 110.176 108.800 -0.048 0.000 2.446 103 G HA2 -0.230 3.611 3.960 -0.198 0.000 0.217 103 G HA3 -0.230 3.611 3.960 -0.198 0.000 0.217 103 G C 1.523 176.309 174.900 -0.190 0.000 1.168 103 G CA 0.955 45.978 45.100 -0.128 0.000 0.771 103 G HN 0.570 nan 8.290 nan 0.000 0.551 104 K N -0.444 119.820 120.400 -0.225 0.000 2.063 104 K HA -0.120 4.081 4.320 -0.198 0.000 0.208 104 K C 2.274 178.459 176.600 -0.691 0.000 1.048 104 K CA 1.476 57.410 56.287 -0.588 0.000 0.928 104 K CB -0.291 31.776 32.500 -0.721 0.000 0.713 104 K HN 0.428 nan 8.250 nan 0.000 0.442 105 H N 0.045 119.041 119.070 -0.123 0.000 2.326 105 H HA -0.043 4.392 4.556 -0.202 0.000 0.301 105 H C 2.041 177.411 175.328 0.070 0.000 1.081 105 H CA 1.726 57.914 56.048 0.233 0.000 1.334 105 H CB -0.117 29.989 29.762 0.573 0.000 1.385 105 H HN 0.274 nan 8.280 nan 0.000 0.504 106 A N 0.832 123.605 122.820 -0.077 0.000 1.872 106 A HA -0.117 4.084 4.320 -0.198 0.000 0.214 106 A C 2.017 179.452 177.584 -0.249 0.000 1.187 106 A CA 1.511 53.270 52.037 -0.464 0.000 0.614 106 A CB -0.124 18.199 19.000 -1.128 0.000 0.826 106 A HN 0.308 nan 8.150 nan 0.000 0.442 107 K N -0.582 119.675 120.400 -0.239 0.000 2.098 107 K HA 0.058 4.259 4.320 -0.198 0.000 0.203 107 K C 2.064 178.560 176.600 -0.174 0.000 1.051 107 K CA 1.457 57.632 56.287 -0.187 0.000 0.957 107 K CB 0.002 32.391 32.500 -0.185 0.000 0.738 107 K HN 0.412 nan 8.250 nan 0.000 0.447 108 S N 0.094 115.627 115.700 -0.279 0.000 2.655 108 S HA 0.092 4.444 4.470 -0.198 0.000 0.231 108 S C 1.503 176.032 174.600 -0.119 0.000 1.044 108 S CA 0.075 58.110 58.200 -0.274 0.000 0.910 108 S CB -0.100 62.807 63.200 -0.487 0.000 0.833 108 S HN 0.074 nan 8.310 nan 0.000 0.581 109 F N 2.086 121.977 119.950 -0.099 0.000 2.451 109 F HA 0.174 4.579 4.527 -0.204 0.000 0.299 109 F C 1.057 176.849 175.800 -0.013 0.000 1.101 109 F CA 0.083 58.019 58.000 -0.106 0.000 1.436 109 F CB -1.374 37.480 39.000 -0.242 0.000 1.074 109 F HN 0.202 nan 8.300 nan 0.000 0.553 110 Q N 0.286 120.183 119.800 0.162 0.000 2.439 110 Q HA -0.162 4.059 4.340 -0.198 0.000 0.325 110 Q C -0.345 175.750 176.000 0.157 0.000 1.372 110 Q CA 0.373 56.270 55.803 0.156 0.000 0.909 110 Q CB -1.761 27.067 28.738 0.150 0.000 1.167 110 Q HN 0.353 nan 8.270 nan 0.000 0.418 111 V N -2.927 117.055 119.914 0.113 0.000 2.644 111 V HA 0.433 4.434 4.120 -0.198 0.000 0.295 111 V C 0.430 176.303 176.094 -0.369 0.000 1.053 111 V CA -0.909 61.237 62.300 -0.257 0.000 0.987 111 V CB 1.982 33.735 31.823 -0.116 0.000 1.006 111 V HN 0.188 nan 8.190 nan 0.000 0.472 112 D N 5.375 125.269 120.400 -0.842 0.000 2.417 112 D HA 0.173 4.694 4.640 -0.198 0.000 0.250 112 D C -1.316 174.617 176.300 -0.612 0.000 1.166 112 D CA -1.519 52.157 54.000 -0.540 0.000 0.881 112 D CB 1.927 42.460 40.800 -0.445 0.000 1.164 112 D HN 0.570 nan 8.370 nan 0.000 0.467 113 P HA -0.119 nan 4.420 nan 0.000 0.231 113 P C 0.660 177.670 177.300 -0.483 0.000 1.158 113 P CA 0.861 63.517 63.100 -0.741 0.000 0.763 113 P CB 0.364 31.466 31.700 -0.997 0.000 0.805 114 Q N -1.804 117.684 119.800 -0.519 0.000 2.425 114 Q HA -0.022 4.199 4.340 -0.198 0.000 0.204 114 Q C 1.001 176.728 176.000 -0.455 0.000 0.933 114 Q CA 0.664 56.191 55.803 -0.461 0.000 0.939 114 Q CB -0.095 28.333 28.738 -0.518 0.000 1.044 114 Q HN 0.397 nan 8.270 nan 0.000 0.513 115 Y N -1.803 118.361 120.300 -0.226 0.000 2.462 115 Y HA 0.045 4.476 4.550 -0.199 0.000 0.261 115 Y C 1.305 177.153 175.900 -0.086 0.000 1.146 115 Y CA -0.298 57.775 58.100 -0.045 0.000 1.283 115 Y CB 0.160 38.673 38.460 0.088 0.000 1.090 115 Y HN 0.040 nan 8.280 nan 0.000 0.526 116 F N 1.321 121.277 119.950 0.009 0.000 2.075 116 F HA -0.232 4.173 4.527 -0.203 0.000 0.297 116 F C 2.373 178.133 175.800 -0.066 0.000 1.113 116 F CA 1.713 59.660 58.000 -0.089 0.000 1.218 116 F CB -0.858 38.054 39.000 -0.148 0.000 0.984 116 F HN 0.066 nan 8.300 nan 0.000 0.472 117 K N 0.150 120.647 120.400 0.162 0.000 2.209 117 K HA -0.095 4.106 4.320 -0.198 0.000 0.204 117 K C 1.766 178.439 176.600 0.121 0.000 1.048 117 K CA 1.711 58.056 56.287 0.097 0.000 0.940 117 K CB -0.888 31.647 32.500 0.059 0.000 0.729 117 K HN 0.186 nan 8.250 nan 0.000 0.451 118 V N 1.592 121.616 119.914 0.183 0.000 2.270 118 V HA -0.209 3.793 4.120 -0.198 0.000 0.245 118 V C 2.302 178.558 176.094 0.269 0.000 1.043 118 V CA 1.450 63.928 62.300 0.298 0.000 1.014 118 V CB -0.541 31.611 31.823 0.548 0.000 0.645 118 V HN 0.313 nan 8.190 nan 0.000 0.447 119 L N 1.044 122.257 121.223 -0.016 0.000 2.141 119 L HA -0.016 4.205 4.340 -0.198 0.000 0.209 119 L C 2.409 179.267 176.870 -0.020 0.000 1.094 119 L CA 2.176 56.816 54.840 -0.333 0.000 0.763 119 L CB -0.996 40.545 42.059 -0.863 0.000 0.908 119 L HN 0.213 nan 8.230 nan 0.000 0.437 120 A N -0.309 122.531 122.820 0.033 0.000 1.908 120 A HA -0.130 4.071 4.320 -0.198 0.000 0.218 120 A C 2.470 180.144 177.584 0.149 0.000 1.181 120 A CA 1.869 53.955 52.037 0.082 0.000 0.627 120 A CB -1.156 17.872 19.000 0.046 0.000 0.818 120 A HN 0.572 nan 8.150 nan 0.000 0.445 121 A N -0.575 122.332 122.820 0.145 0.000 1.933 121 A HA 0.008 4.209 4.320 -0.198 0.000 0.218 121 A C 2.077 179.762 177.584 0.168 0.000 1.175 121 A CA 1.667 53.798 52.037 0.158 0.000 0.628 121 A CB -0.881 18.204 19.000 0.141 0.000 0.814 121 A HN 0.473 nan 8.150 nan 0.000 0.444 122 V N 0.040 120.063 119.914 0.181 0.000 3.026 122 V HA -0.198 3.803 4.120 -0.198 0.000 0.265 122 V C 2.067 178.260 176.094 0.164 0.000 1.121 122 V CA 1.651 64.059 62.300 0.180 0.000 1.142 122 V CB -0.749 31.219 31.823 0.242 0.000 0.730 122 V HN 0.564 nan 8.190 nan 0.000 0.503 123 I N -0.146 120.543 120.570 0.198 0.000 2.810 123 I HA 0.047 4.098 4.170 -0.198 0.000 0.262 123 I C 2.582 178.856 176.117 0.262 0.000 1.131 123 I CA 0.960 62.416 61.300 0.260 0.000 1.453 123 I CB -0.435 37.774 38.000 0.349 0.000 1.161 123 I HN 0.221 nan 8.210 nan 0.000 0.444 124 A N 0.779 123.800 122.820 0.335 0.000 1.902 124 A HA -0.288 3.913 4.320 -0.198 0.000 0.217 124 A C 1.941 179.546 177.584 0.036 0.000 1.181 124 A CA 2.349 54.553 52.037 0.279 0.000 0.623 124 A CB -0.738 18.502 19.000 0.399 0.000 0.818 124 A HN 0.455 nan 8.150 nan 0.000 0.443 125 D N -1.160 119.286 120.400 0.076 0.000 2.144 125 D HA -0.114 4.407 4.640 -0.198 0.000 0.199 125 D C 1.855 178.153 176.300 -0.003 0.000 0.984 125 D CA 2.000 56.023 54.000 0.039 0.000 0.834 125 D CB -0.003 40.835 40.800 0.064 0.000 0.955 125 D HN 0.375 nan 8.370 nan 0.000 0.465 126 T N -0.977 113.577 114.554 -0.001 0.000 2.894 126 T HA -0.030 4.201 4.350 -0.198 0.000 0.258 126 T C 2.058 176.704 174.700 -0.091 0.000 1.043 126 T CA 0.764 62.849 62.100 -0.025 0.000 1.141 126 T CB -0.165 68.706 68.868 0.006 0.000 0.873 126 T HN -0.020 nan 8.240 nan 0.000 0.449 127 V N 1.008 120.820 119.914 -0.171 0.000 2.307 127 V HA 0.210 4.211 4.120 -0.198 0.000 0.245 127 V C 1.253 177.173 176.094 -0.291 0.000 1.045 127 V CA 1.355 63.474 62.300 -0.302 0.000 1.024 127 V CB -0.574 30.828 31.823 -0.701 0.000 0.651 127 V HN 0.578 nan 8.190 nan 0.000 0.449 128 A N -0.680 121.957 122.820 -0.305 0.000 2.730 128 A HA 0.674 4.875 4.320 -0.198 0.000 0.280 128 A C -0.133 177.401 177.584 -0.083 0.000 1.307 128 A CA -0.002 51.937 52.037 -0.163 0.000 0.933 128 A CB -0.309 18.600 19.000 -0.152 0.000 1.431 128 A HN 0.690 nan 8.150 nan 0.000 0.601 129 A N 0.342 123.136 122.820 -0.043 0.000 2.584 129 A HA 0.473 4.674 4.320 -0.198 0.000 0.239 129 A C 1.823 179.419 177.584 0.021 0.000 1.043 129 A CA 1.395 53.434 52.037 0.004 0.000 0.756 129 A CB -0.266 18.739 19.000 0.009 0.000 0.963 129 A HN 2.711 nan 8.150 nan 0.000 0.511 130 G N 1.876 110.703 108.800 0.045 0.000 2.225 130 G HA2 -0.256 3.585 3.960 -0.198 0.000 0.254 130 G HA3 -0.256 3.585 3.960 -0.198 0.000 0.254 130 G C 0.100 175.036 174.900 0.060 0.000 0.988 130 G CA 0.592 45.720 45.100 0.047 0.000 0.625 130 G HN 1.075 nan 8.290 nan 0.000 0.527 131 D N 0.901 121.347 120.400 0.075 0.000 2.363 131 D HA 0.615 5.137 4.640 -0.198 0.000 0.263 131 D C 1.574 177.949 176.300 0.124 0.000 1.258 131 D CA 0.935 54.995 54.000 0.100 0.000 0.907 131 D CB 0.695 41.571 40.800 0.126 0.000 1.107 131 D HN 0.462 nan 8.370 nan 0.000 0.495 132 A N 3.293 126.164 122.820 0.084 0.000 2.015 132 A HA -0.023 4.179 4.320 -0.198 0.000 0.219 132 A C 2.110 179.734 177.584 0.067 0.000 1.163 132 A CA 1.451 53.528 52.037 0.067 0.000 0.646 132 A CB -0.537 18.489 19.000 0.043 0.000 0.806 132 A HN 0.654 nan 8.150 nan 0.000 0.448 133 G N -1.464 107.385 108.800 0.083 0.000 2.402 133 G HA2 -0.160 3.681 3.960 -0.198 0.000 0.216 133 G HA3 -0.160 3.681 3.960 -0.198 0.000 0.216 133 G C 1.423 176.368 174.900 0.076 0.000 1.162 133 G CA 1.039 46.179 45.100 0.067 0.000 0.777 133 G HN 0.456 nan 8.290 nan 0.000 0.539 134 F N 1.483 121.438 119.950 0.009 0.000 2.163 134 F HA 0.082 4.488 4.527 -0.203 0.000 0.297 134 F C 2.691 178.492 175.800 0.002 0.000 1.094 134 F CA 1.535 59.540 58.000 0.010 0.000 1.290 134 F CB 0.036 39.061 39.000 0.043 0.000 1.017 134 F HN 0.208 nan 8.300 nan 0.000 0.483 135 E N -0.120 120.166 120.200 0.145 0.000 2.265 135 E HA -0.237 3.994 4.350 -0.198 0.000 0.196 135 E C 2.015 178.588 176.600 -0.047 0.000 0.996 135 E CA 0.830 57.266 56.400 0.059 0.000 0.832 135 E CB -0.156 29.599 29.700 0.092 0.000 0.756 135 E HN 0.406 nan 8.360 nan 0.000 0.491 136 K N 1.056 121.421 120.400 -0.057 0.000 2.116 136 K HA -0.051 4.150 4.320 -0.198 0.000 0.203 136 K C 2.187 178.698 176.600 -0.148 0.000 1.052 136 K CA 0.336 56.575 56.287 -0.079 0.000 0.952 136 K CB 0.072 32.542 32.500 -0.050 0.000 0.729 136 K HN 0.120 nan 8.250 nan 0.000 0.446 137 L N 0.696 121.773 121.223 -0.242 0.000 2.027 137 L HA -0.186 4.035 4.340 -0.198 0.000 0.206 137 L C 2.220 178.888 176.870 -0.337 0.000 1.074 137 L CA 1.015 55.658 54.840 -0.328 0.000 0.745 137 L CB -0.151 41.602 42.059 -0.509 0.000 0.898 137 L HN 0.261 nan 8.230 nan 0.000 0.433 138 M N -0.650 118.723 119.600 -0.379 0.000 2.080 138 M HA -0.198 4.163 4.480 -0.198 0.000 0.260 138 M C 2.456 178.658 176.300 -0.164 0.000 1.068 138 M CA 1.669 56.812 55.300 -0.262 0.000 1.109 138 M CB -1.523 30.976 32.600 -0.170 0.000 1.342 138 M HN 0.215 nan 8.290 nan 0.000 0.405 139 S N 0.667 116.292 115.700 -0.124 0.000 2.387 139 S HA -0.140 4.211 4.470 -0.198 0.000 0.230 139 S C 1.963 176.498 174.600 -0.108 0.000 1.035 139 S CA 1.395 59.541 58.200 -0.090 0.000 1.014 139 S CB -0.320 62.840 63.200 -0.066 0.000 0.836 139 S HN 0.448 nan 8.310 nan 0.000 0.466 140 M N 0.397 119.917 119.600 -0.133 0.000 2.132 140 M HA -0.032 4.329 4.480 -0.198 0.000 0.263 140 M C 1.982 178.189 176.300 -0.154 0.000 1.065 140 M CA 1.410 56.630 55.300 -0.133 0.000 1.122 140 M CB -0.540 31.974 32.600 -0.143 0.000 1.365 140 M HN 0.261 nan 8.290 nan 0.000 0.411 141 I N -0.343 120.115 120.570 -0.187 0.000 2.163 141 I HA -0.309 3.742 4.170 -0.198 0.000 0.240 141 I C 2.475 178.451 176.117 -0.236 0.000 1.081 141 I CA 1.103 62.275 61.300 -0.213 0.000 1.353 141 I CB -0.521 37.341 38.000 -0.230 0.000 1.054 141 I HN 0.401 nan 8.210 nan 0.000 0.407 142 C N 0.891 120.075 119.300 -0.194 0.000 2.413 142 C HA -0.158 4.183 4.460 -0.198 0.000 0.277 142 C C 2.750 177.644 174.990 -0.161 0.000 1.265 142 C CA 0.595 59.505 59.018 -0.179 0.000 1.752 142 C CB -0.932 26.766 27.740 -0.070 0.000 1.998 142 C HN 0.438 nan 8.230 nan 0.000 0.489 143 I N 0.417 120.914 120.570 -0.123 0.000 2.226 143 I HA -0.206 3.845 4.170 -0.198 0.000 0.245 143 I C 2.409 178.464 176.117 -0.103 0.000 1.100 143 I CA 1.503 62.748 61.300 -0.092 0.000 1.374 143 I CB -0.342 37.613 38.000 -0.076 0.000 1.057 143 I HN 0.349 nan 8.210 nan 0.000 0.413 144 L N 0.027 121.167 121.223 -0.138 0.000 2.056 144 L HA -0.178 4.043 4.340 -0.198 0.000 0.207 144 L C 2.287 179.056 176.870 -0.168 0.000 1.078 144 L CA 1.137 55.897 54.840 -0.134 0.000 0.749 144 L CB -0.415 41.558 42.059 -0.143 0.000 0.901 144 L HN 0.247 nan 8.230 nan 0.000 0.433 145 L N -0.342 120.690 121.223 -0.319 0.000 2.642 145 L HA -0.125 4.096 4.340 -0.198 0.000 0.236 145 L C 2.058 178.773 176.870 -0.258 0.000 1.169 145 L CA 0.728 55.243 54.840 -0.541 0.000 0.851 145 L CB -0.345 40.925 42.059 -1.316 0.000 0.968 145 L HN 0.269 nan 8.230 nan 0.000 0.453 146 R N -1.448 119.018 120.500 -0.055 0.000 2.446 146 R HA 0.057 4.278 4.340 -0.198 0.000 0.254 146 R C 2.248 178.686 176.300 0.229 0.000 0.918 146 R CA 0.623 56.815 56.100 0.154 0.000 1.069 146 R CB 0.388 30.688 30.300 -0.001 0.000 1.194 146 R HN 0.311 nan 8.270 nan 0.000 0.534 147 S N 0.585 116.340 115.700 0.091 0.000 2.440 147 S HA -0.117 4.234 4.470 -0.198 0.000 0.238 147 S C 1.956 176.592 174.600 0.060 0.000 1.010 147 S CA 1.116 59.347 58.200 0.052 0.000 0.972 147 S CB 0.049 63.245 63.200 -0.007 0.000 0.774 147 S HN 0.314 nan 8.310 nan 0.000 0.501 148 A N -0.112 122.752 122.820 0.073 0.000 2.081 148 A HA 0.351 4.552 4.320 -0.198 0.000 0.214 148 A C 0.660 178.182 177.584 -0.104 0.000 1.158 148 A CA -0.068 51.932 52.037 -0.062 0.000 0.724 148 A CB -0.441 18.456 19.000 -0.173 0.000 0.826 148 A HN 0.508 nan 8.150 nan 0.000 0.463 149 Y N 0.000 120.310 120.300 0.016 0.000 2.660 149 Y HA 0.000 4.429 4.550 -0.201 0.000 0.201 149 Y CA 0.000 58.111 58.100 0.019 0.000 1.940 149 Y CB 0.000 38.480 38.460 0.034 0.000 1.050 149 Y HN 0.000 nan 8.280 nan 0.000 0.758