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_G 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 0.000 177.307 177.300 0.011 0.000 1.155 1 P CA 0.000 63.111 63.100 0.019 0.000 0.800 1 P CB 0.000 31.707 31.700 0.012 0.000 0.726 2 I N 1.376 121.955 120.570 0.014 0.000 2.315 2 I HA 0.501 4.671 4.170 0.001 0.000 0.291 2 I C 0.429 176.541 176.117 -0.007 0.000 1.006 2 I CA -0.900 60.401 61.300 0.001 0.000 1.265 2 I CB 1.244 39.252 38.000 0.014 0.000 1.387 2 I HN 0.185 nan 8.210 nan 0.000 0.475 3 V N 2.223 122.123 119.914 -0.022 0.000 3.019 3 V HA 0.618 4.738 4.120 0.001 0.000 0.317 3 V C -0.359 175.715 176.094 -0.034 0.000 1.094 3 V CA -0.643 61.642 62.300 -0.025 0.000 1.000 3 V CB 1.999 33.807 31.823 -0.026 0.000 1.060 3 V HN 0.811 nan 8.190 nan 0.000 0.443 4 D N 0.012 120.392 120.400 -0.033 0.000 2.599 4 D HA 0.352 4.993 4.640 0.001 0.000 0.249 4 D C 0.104 176.381 176.300 -0.039 0.000 1.313 4 D CA 0.430 54.408 54.000 -0.037 0.000 0.815 4 D CB 0.129 40.918 40.800 -0.019 0.000 1.077 4 D HN 1.040 nan 8.370 nan 0.000 0.492 5 S N -2.097 113.580 115.700 -0.038 0.000 2.587 5 S HA 0.760 5.230 4.470 0.001 0.000 0.269 5 S C 0.274 174.855 174.600 -0.032 0.000 1.154 5 S CA -0.376 57.804 58.200 -0.033 0.000 0.824 5 S CB 1.666 64.848 63.200 -0.029 0.000 1.118 5 S HN 1.021 nan 8.310 nan 0.000 0.462 6 G N 0.835 109.618 108.800 -0.029 0.000 2.627 6 G HA2 0.181 4.141 3.960 0.001 0.000 0.214 6 G HA3 0.181 4.141 3.960 0.001 0.000 0.214 6 G C -0.250 174.632 174.900 -0.030 0.000 1.331 6 G CA -0.239 44.846 45.100 -0.026 0.000 0.891 6 G HN 1.764 nan 8.290 nan 0.000 0.539 7 S N -1.157 114.526 115.700 -0.028 0.000 2.578 7 S HA 0.727 5.197 4.470 0.001 0.000 0.283 7 S C 0.111 174.692 174.600 -0.032 0.000 1.195 7 S CA 0.243 58.425 58.200 -0.030 0.000 1.050 7 S CB 1.141 64.327 63.200 -0.024 0.000 1.012 7 S HN 2.026 nan 8.310 nan 0.000 0.511 8 V N 2.115 122.006 119.914 -0.037 0.000 2.447 8 V HA 0.852 4.972 4.120 0.001 0.000 0.292 8 V C 0.131 176.202 176.094 -0.038 0.000 1.021 8 V CA -1.154 61.122 62.300 -0.040 0.000 0.850 8 V CB 0.540 32.331 31.823 -0.054 0.000 1.005 8 V HN 1.051 nan 8.190 nan 0.000 0.426 9 A N 6.232 129.034 122.820 -0.031 0.000 2.567 9 A HA 0.506 4.826 4.320 0.001 0.000 0.240 9 A C -1.704 175.861 177.584 -0.032 0.000 1.053 9 A CA -0.346 51.675 52.037 -0.027 0.000 0.755 9 A CB -0.689 18.299 19.000 -0.020 0.000 0.978 9 A HN 0.835 nan 8.150 nan 0.000 0.507 10 P HA 0.034 nan 4.420 nan 0.000 0.269 10 P C -0.466 176.815 177.300 -0.032 0.000 1.200 10 P CA 0.225 63.304 63.100 -0.035 0.000 0.779 10 P CB 0.283 31.966 31.700 -0.029 0.000 0.841 11 L N 0.996 122.197 121.223 -0.037 0.000 2.331 11 L HA 0.205 4.546 4.340 0.001 0.000 0.278 11 L C 1.030 177.888 176.870 -0.020 0.000 1.106 11 L CA -0.269 54.552 54.840 -0.031 0.000 0.824 11 L CB 0.577 42.611 42.059 -0.041 0.000 1.142 11 L HN 0.449 nan 8.230 nan 0.000 0.443 12 S N 2.089 117.782 115.700 -0.011 0.000 2.617 12 S HA 0.359 4.829 4.470 0.001 0.000 0.269 12 S C 1.162 175.761 174.600 -0.002 0.000 1.292 12 S CA -0.206 57.991 58.200 -0.005 0.000 1.010 12 S CB 1.706 64.906 63.200 -0.000 0.000 0.944 12 S HN 0.704 nan 8.310 nan 0.000 0.536 13 A N 2.318 125.138 122.820 -0.001 0.000 1.948 13 A HA 0.009 4.329 4.320 0.001 0.000 0.220 13 A C 2.369 179.959 177.584 0.009 0.000 1.177 13 A CA 2.115 54.154 52.037 0.003 0.000 0.636 13 A CB -1.669 17.333 19.000 0.003 0.000 0.815 13 A HN 1.412 nan 8.150 nan 0.000 0.449 14 A N -0.560 122.267 122.820 0.011 0.000 1.930 14 A HA -0.113 4.207 4.320 0.001 0.000 0.217 14 A C 1.911 179.510 177.584 0.025 0.000 1.175 14 A CA 1.490 53.537 52.037 0.017 0.000 0.627 14 A CB -0.429 18.580 19.000 0.016 0.000 0.815 14 A HN 0.647 nan 8.150 nan 0.000 0.443 15 E N -0.050 120.162 120.200 0.021 0.000 2.106 15 E HA -0.163 4.188 4.350 0.001 0.000 0.192 15 E C 1.979 178.600 176.600 0.036 0.000 0.984 15 E CA 1.225 57.643 56.400 0.030 0.000 0.806 15 E CB -0.117 29.593 29.700 0.017 0.000 0.750 15 E HN 0.581 nan 8.360 nan 0.000 0.458 16 K N 0.166 120.578 120.400 0.020 0.000 2.057 16 K HA -0.064 4.256 4.320 0.001 0.000 0.206 16 K C 2.281 178.904 176.600 0.039 0.000 1.050 16 K CA 1.412 57.710 56.287 0.018 0.000 0.935 16 K CB -0.119 32.381 32.500 -0.000 0.000 0.715 16 K HN 0.028 nan 8.250 nan 0.000 0.439 17 T N 1.577 116.153 114.554 0.036 0.000 2.652 17 T HA -0.149 4.201 4.350 0.001 0.000 0.267 17 T C 1.823 176.559 174.700 0.059 0.000 1.039 17 T CA 1.166 63.292 62.100 0.043 0.000 1.153 17 T CB -0.057 68.830 68.868 0.033 0.000 0.863 17 T HN 0.054 nan 8.240 nan 0.000 0.428 18 K N 1.117 121.554 120.400 0.061 0.000 2.009 18 K HA 0.000 4.321 4.320 0.001 0.000 0.210 18 K C 2.251 178.915 176.600 0.107 0.000 1.049 18 K CA 1.339 57.669 56.287 0.072 0.000 0.929 18 K CB -0.844 31.697 32.500 0.068 0.000 0.714 18 K HN 0.395 nan 8.250 nan 0.000 0.440 19 I N 0.644 121.297 120.570 0.138 0.000 2.163 19 I HA -0.333 3.838 4.170 0.001 0.000 0.243 19 I C 2.472 178.721 176.117 0.220 0.000 1.085 19 I CA 1.432 62.866 61.300 0.225 0.000 1.347 19 I CB -0.234 37.887 38.000 0.201 0.000 1.044 19 I HN 0.171 nan 8.210 nan 0.000 0.408 20 R N 0.652 121.243 120.500 0.151 0.000 2.096 20 R HA -0.155 4.185 4.340 0.001 0.000 0.235 20 R C 2.580 178.988 176.300 0.179 0.000 1.127 20 R CA 1.851 58.050 56.100 0.165 0.000 0.968 20 R CB -0.548 29.812 30.300 0.100 0.000 0.861 20 R HN 0.516 nan 8.270 nan 0.000 0.440 21 S N 0.944 116.720 115.700 0.127 0.000 2.345 21 S HA -0.088 4.382 4.470 0.001 0.000 0.220 21 S C 2.299 176.956 174.600 0.096 0.000 1.031 21 S CA 0.948 59.206 58.200 0.096 0.000 0.996 21 S CB -0.283 62.955 63.200 0.065 0.000 0.882 21 S HN 0.356 nan 8.310 nan 0.000 0.445 22 A N 0.682 123.561 122.820 0.098 0.000 2.015 22 A HA 0.036 4.356 4.320 0.001 0.000 0.219 22 A C 1.947 179.590 177.584 0.097 0.000 1.163 22 A CA 0.999 53.068 52.037 0.053 0.000 0.646 22 A CB -1.179 17.813 19.000 -0.013 0.000 0.806 22 A HN 0.855 nan 8.150 nan 0.000 0.448 23 W N 0.682 121.982 121.300 0.000 0.000 2.476 23 W HA -0.026 4.634 4.660 0.001 0.000 0.281 23 W C 2.113 178.691 176.519 0.099 0.000 1.230 23 W CA 1.113 58.490 57.345 0.054 0.000 1.287 23 W CB -0.154 29.383 29.460 0.129 0.000 1.108 23 W HN 0.431 nan 8.180 nan 0.000 0.567 24 A N 2.000 124.885 122.820 0.108 0.000 1.869 24 A HA -0.251 4.069 4.320 0.001 0.000 0.218 24 A C -0.234 177.312 177.584 -0.063 0.000 1.203 24 A CA 2.411 54.470 52.037 0.036 0.000 0.638 24 A CB -2.230 16.819 19.000 0.081 0.000 0.831 24 A HN 0.225 nan 8.150 nan 0.000 0.450 25 P HA -0.110 nan 4.420 nan 0.000 0.217 25 P C 1.500 178.709 177.300 -0.152 0.000 1.148 25 P CA 1.511 64.561 63.100 -0.083 0.000 0.828 25 P CB -0.110 31.554 31.700 -0.061 0.000 0.783 26 V N -1.936 117.824 119.914 -0.257 0.000 2.407 26 V HA -0.208 3.912 4.120 0.001 0.000 0.245 26 V C 2.256 178.104 176.094 -0.410 0.000 1.041 26 V CA 1.435 63.526 62.300 -0.348 0.000 1.040 26 V CB -1.349 30.203 31.823 -0.453 0.000 0.671 26 V HN 0.042 nan 8.190 nan 0.000 0.455 27 Y N 1.998 121.875 120.300 -0.705 0.000 2.314 27 Y HA -0.187 4.363 4.550 0.000 0.000 0.293 27 Y C 2.718 178.603 175.900 -0.025 0.000 1.129 27 Y CA 1.336 59.186 58.100 -0.416 0.000 1.201 27 Y CB -0.061 38.106 38.460 -0.489 0.000 0.999 27 Y HN 0.378 nan 8.280 nan 0.000 0.541 28 S N -0.570 115.087 115.700 -0.072 0.000 2.474 28 S HA -0.157 4.313 4.470 0.001 0.000 0.235 28 S C 1.065 175.555 174.600 -0.184 0.000 0.997 28 S CA 1.160 59.322 58.200 -0.062 0.000 0.949 28 S CB -0.399 62.791 63.200 -0.017 0.000 0.766 28 S HN 0.561 nan 8.310 nan 0.000 0.517 29 N N 0.295 118.860 118.700 -0.225 0.000 2.571 29 N HA 0.203 4.943 4.740 0.001 0.000 0.298 29 N C 0.440 175.786 175.510 -0.275 0.000 1.671 29 N CA -0.796 52.099 53.050 -0.258 0.000 0.900 29 N CB -0.022 38.362 38.487 -0.171 0.000 1.365 29 N HN 0.464 nan 8.380 nan 0.000 0.493 30 Y N -0.690 119.407 120.300 -0.338 0.000 2.242 30 Y HA 0.136 4.686 4.550 0.001 0.000 0.291 30 Y C 1.494 177.305 175.900 -0.148 0.000 1.137 30 Y CA 0.988 58.913 58.100 -0.292 0.000 1.181 30 Y CB -0.403 37.776 38.460 -0.469 0.000 0.989 30 Y HN 0.044 nan 8.280 nan 0.000 0.527 31 E N 0.559 120.432 120.200 -0.545 0.000 2.118 31 E HA -0.138 4.212 4.350 0.001 0.000 0.195 31 E C 2.035 178.576 176.600 -0.099 0.000 0.992 31 E CA 2.296 58.556 56.400 -0.232 0.000 0.804 31 E CB -0.355 29.149 29.700 -0.326 0.000 0.741 31 E HN 0.594 nan 8.360 nan 0.000 0.458 32 T N -0.741 113.730 114.554 -0.137 0.000 2.901 32 T HA 0.015 4.365 4.350 0.001 0.000 0.252 32 T C 2.005 176.677 174.700 -0.047 0.000 1.035 32 T CA 0.833 62.883 62.100 -0.084 0.000 1.142 32 T CB -0.119 68.689 68.868 -0.099 0.000 0.869 32 T HN 0.032 nan 8.240 nan 0.000 0.442 33 S N 1.271 116.938 115.700 -0.055 0.000 2.359 33 S HA -0.077 4.393 4.470 0.001 0.000 0.224 33 S C 2.421 177.039 174.600 0.030 0.000 1.035 33 S CA 1.351 59.535 58.200 -0.027 0.000 1.018 33 S CB -0.959 62.200 63.200 -0.067 0.000 0.876 33 S HN 0.617 nan 8.310 nan 0.000 0.448 34 G N 1.398 110.238 108.800 0.067 0.000 2.446 34 G HA2 -0.191 3.769 3.960 0.001 0.000 0.217 34 G HA3 -0.191 3.769 3.960 0.001 0.000 0.217 34 G C 1.475 176.422 174.900 0.079 0.000 1.168 34 G CA 1.175 46.343 45.100 0.112 0.000 0.771 34 G HN 0.422 nan 8.290 nan 0.000 0.551 35 V N 1.490 121.431 119.914 0.045 0.000 2.261 35 V HA -0.172 3.949 4.120 0.001 0.000 0.246 35 V C 2.630 178.731 176.094 0.011 0.000 1.047 35 V CA 2.196 64.503 62.300 0.012 0.000 1.015 35 V CB -0.485 31.328 31.823 -0.016 0.000 0.642 35 V HN 0.318 nan 8.190 nan 0.000 0.446 36 D N 0.189 120.597 120.400 0.013 0.000 2.116 36 D HA -0.196 4.444 4.640 0.001 0.000 0.193 36 D C 2.072 178.405 176.300 0.055 0.000 0.998 36 D CA 1.728 55.740 54.000 0.020 0.000 0.836 36 D CB -0.281 40.527 40.800 0.013 0.000 0.951 36 D HN 0.417 nan 8.370 nan 0.000 0.449 37 I N 0.291 120.907 120.570 0.077 0.000 2.226 37 I HA -0.244 3.927 4.170 0.001 0.000 0.245 37 I C 2.416 178.629 176.117 0.160 0.000 1.100 37 I CA 0.543 61.915 61.300 0.120 0.000 1.374 37 I CB -0.116 37.963 38.000 0.133 0.000 1.057 37 I HN -0.001 nan 8.210 nan 0.000 0.413 38 L N 0.233 121.534 121.223 0.129 0.000 2.072 38 L HA -0.085 4.255 4.340 0.001 0.000 0.205 38 L C 2.312 179.266 176.870 0.140 0.000 1.079 38 L CA 1.625 56.558 54.840 0.155 0.000 0.752 38 L CB -0.333 41.763 42.059 0.061 0.000 0.906 38 L HN -0.048 nan 8.230 nan 0.000 0.436 39 V N -0.055 119.890 119.914 0.050 0.000 2.358 39 V HA -0.274 3.846 4.120 0.001 0.000 0.246 39 V C 2.609 178.757 176.094 0.089 0.000 1.047 39 V CA 1.988 64.301 62.300 0.021 0.000 1.035 39 V CB -0.716 31.087 31.823 -0.034 0.000 0.658 39 V HN 0.519 nan 8.190 nan 0.000 0.452 40 K N -0.276 120.184 120.400 0.100 0.000 2.057 40 K HA -0.224 4.097 4.320 0.001 0.000 0.207 40 K C 2.174 178.852 176.600 0.131 0.000 1.049 40 K CA 1.881 58.228 56.287 0.100 0.000 0.931 40 K CB -0.288 32.274 32.500 0.103 0.000 0.714 40 K HN 0.394 nan 8.250 nan 0.000 0.440 41 F N 0.848 120.842 119.950 0.073 0.000 2.113 41 F HA -0.138 4.389 4.527 0.000 0.000 0.297 41 F C 1.826 177.663 175.800 0.061 0.000 1.103 41 F CA 1.211 59.258 58.000 0.079 0.000 1.248 41 F CB -0.692 38.375 39.000 0.111 0.000 0.999 41 F HN 0.051 nan 8.300 nan 0.000 0.475 42 F N 1.585 121.300 119.950 -0.390 0.000 2.069 42 F HA -0.207 4.320 4.527 0.001 0.000 0.298 42 F C 2.853 178.433 175.800 -0.366 0.000 1.113 42 F CA 2.850 60.535 58.000 -0.525 0.000 1.214 42 F CB -1.027 37.760 39.000 -0.354 0.000 0.978 42 F HN 0.160 nan 8.300 nan 0.000 0.474 43 T N -1.992 112.536 114.554 -0.044 0.000 2.708 43 T HA -0.211 4.140 4.350 0.001 0.000 0.266 43 T C 2.120 176.719 174.700 -0.168 0.000 1.037 43 T CA 1.648 63.697 62.100 -0.084 0.000 1.146 43 T CB -1.302 67.572 68.868 0.009 0.000 0.865 43 T HN 0.373 nan 8.240 nan 0.000 0.435 44 S N 0.786 116.402 115.700 -0.140 0.000 2.555 44 S HA 0.074 4.545 4.470 0.001 0.000 0.230 44 S C 0.711 175.212 174.600 -0.165 0.000 0.978 44 S CA 0.167 58.301 58.200 -0.110 0.000 0.934 44 S CB -0.531 62.652 63.200 -0.029 0.000 0.766 44 S HN 0.575 nan 8.310 nan 0.000 0.533 45 T N 2.843 117.197 114.554 -0.333 0.000 3.317 45 T HA 0.389 4.739 4.350 0.001 0.000 0.361 45 T C -2.404 172.033 174.700 -0.440 0.000 1.499 45 T CA -1.187 60.707 62.100 -0.344 0.000 1.529 45 T CB 1.432 70.039 68.868 -0.435 0.000 0.997 45 T HN -0.005 nan 8.240 nan 0.000 0.624 46 P HA -0.193 nan 4.420 nan 0.000 0.216 46 P C 1.759 178.896 177.300 -0.272 0.000 1.154 46 P CA 1.112 64.023 63.100 -0.314 0.000 0.865 46 P CB 0.132 31.722 31.700 -0.183 0.000 0.789 47 A N -0.254 122.470 122.820 -0.159 0.000 1.986 47 A HA -0.172 4.149 4.320 0.001 0.000 0.220 47 A C 2.247 179.760 177.584 -0.119 0.000 1.171 47 A CA 2.167 54.176 52.037 -0.047 0.000 0.640 47 A CB -1.526 17.561 19.000 0.145 0.000 0.811 47 A HN 0.248 nan 8.150 nan 0.000 0.451 48 A N -1.157 121.410 122.820 -0.423 0.000 2.123 48 A HA 0.011 4.331 4.320 0.001 0.000 0.214 48 A C 1.919 179.516 177.584 0.020 0.000 1.152 48 A CA 0.909 52.697 52.037 -0.416 0.000 0.728 48 A CB -0.358 18.120 19.000 -0.871 0.000 0.814 48 A HN 0.646 nan 8.150 nan 0.000 0.464 49 Q N 0.251 119.877 119.800 -0.289 0.000 2.197 49 Q HA -0.258 4.082 4.340 0.001 0.000 0.207 49 Q C 1.758 177.834 176.000 0.127 0.000 0.984 49 Q CA 1.747 57.383 55.803 -0.279 0.000 0.869 49 Q CB -0.317 28.004 28.738 -0.695 0.000 0.906 49 Q HN 0.988 nan 8.270 nan 0.000 0.426 50 E N -0.095 120.023 120.200 -0.136 0.000 2.401 50 E HA -0.160 4.191 4.350 0.001 0.000 0.199 50 E C 0.798 177.164 176.600 -0.390 0.000 1.023 50 E CA 0.704 56.938 56.400 -0.277 0.000 0.859 50 E CB -0.188 29.236 29.700 -0.459 0.000 0.780 50 E HN 0.322 nan 8.360 nan 0.000 0.523 51 F N -0.038 119.956 119.950 0.074 0.000 2.797 51 F HA 0.228 4.755 4.527 0.000 0.000 0.302 51 F C 0.056 175.655 175.800 -0.334 0.000 1.130 51 F CA -0.118 57.812 58.000 -0.117 0.000 1.387 51 F CB 0.206 39.090 39.000 -0.194 0.000 1.107 51 F HN -0.074 nan 8.300 nan 0.000 0.577 52 F N 0.395 120.387 119.950 0.071 0.000 2.389 52 F HA 0.377 4.904 4.527 0.001 0.000 0.327 52 F C -1.804 173.914 175.800 -0.137 0.000 1.204 52 F CA -2.723 55.166 58.000 -0.185 0.000 1.209 52 F CB 0.150 38.861 39.000 -0.481 0.000 1.460 52 F HN -0.170 nan 8.300 nan 0.000 0.537 53 P HA -0.190 nan 4.420 nan 0.000 0.218 53 P C 1.227 178.591 177.300 0.106 0.000 1.148 53 P CA 1.523 64.663 63.100 0.067 0.000 0.822 53 P CB 0.200 31.920 31.700 0.033 0.000 0.784 54 K N -1.756 118.696 120.400 0.087 0.000 2.442 54 K HA -0.032 4.288 4.320 0.001 0.000 0.198 54 K C 0.971 177.833 176.600 0.437 0.000 1.042 54 K CA 0.809 57.220 56.287 0.208 0.000 0.958 54 K CB -0.286 32.341 32.500 0.212 0.000 0.766 54 K HN 0.174 nan 8.250 nan 0.000 0.474 55 F N 1.559 121.569 119.950 0.100 0.000 2.765 55 F HA 0.137 4.664 4.527 0.001 0.000 0.302 55 F C 0.821 176.648 175.800 0.045 0.000 1.111 55 F CA -0.772 57.224 58.000 -0.006 0.000 1.359 55 F CB -0.736 38.130 39.000 -0.223 0.000 1.097 55 F HN -0.123 nan 8.300 nan 0.000 0.577 56 K N 0.407 120.966 120.400 0.265 0.000 2.527 56 K HA 0.249 4.570 4.320 0.001 0.000 0.278 56 K C 1.363 178.040 176.600 0.129 0.000 0.981 56 K CA 1.272 57.666 56.287 0.179 0.000 1.009 56 K CB 0.155 32.731 32.500 0.126 0.000 0.895 56 K HN 0.397 nan 8.250 nan 0.000 0.493 57 G N 2.930 111.793 108.800 0.104 0.000 2.217 57 G HA2 -0.258 3.702 3.960 0.001 0.000 0.246 57 G HA3 -0.258 3.702 3.960 0.001 0.000 0.246 57 G C -0.074 174.861 174.900 0.059 0.000 0.990 57 G CA 0.338 45.479 45.100 0.068 0.000 0.627 57 G HN 0.546 nan 8.290 nan 0.000 0.522 58 M N 1.148 120.794 119.600 0.078 0.000 2.311 58 M HA 0.560 5.040 4.480 0.001 0.000 0.325 58 M C 0.971 177.340 176.300 0.114 0.000 1.061 58 M CA 0.227 55.554 55.300 0.045 0.000 0.957 58 M CB 2.150 34.727 32.600 -0.038 0.000 1.646 58 M HN 0.310 nan 8.290 nan 0.000 0.434 59 T N -3.457 111.152 114.554 0.092 0.000 3.028 59 T HA 0.135 4.485 4.350 0.001 0.000 0.262 59 T C 0.650 175.402 174.700 0.085 0.000 0.916 59 T CA -0.158 62.024 62.100 0.136 0.000 0.873 59 T CB 0.163 69.081 68.868 0.083 0.000 1.232 59 T HN 0.631 nan 8.240 nan 0.000 0.529 60 S N 0.924 116.645 115.700 0.036 0.000 2.632 60 S HA 0.753 5.223 4.470 0.001 0.000 0.271 60 S C 1.706 176.305 174.600 -0.003 0.000 1.260 60 S CA -0.177 58.030 58.200 0.013 0.000 1.010 60 S CB 1.382 64.581 63.200 -0.001 0.000 0.965 60 S HN 0.437 nan 8.310 nan 0.000 0.534 61 A N 1.951 124.767 122.820 -0.006 0.000 1.933 61 A HA -0.041 4.279 4.320 0.001 0.000 0.218 61 A C 1.566 179.123 177.584 -0.045 0.000 1.175 61 A CA 1.880 53.904 52.037 -0.023 0.000 0.628 61 A CB -1.324 17.668 19.000 -0.014 0.000 0.814 61 A HN 0.925 nan 8.150 nan 0.000 0.444 62 D N -0.212 120.166 120.400 -0.036 0.000 2.104 62 D HA -0.177 4.463 4.640 0.001 0.000 0.194 62 D C 2.200 178.467 176.300 -0.057 0.000 0.994 62 D CA 1.682 55.658 54.000 -0.041 0.000 0.830 62 D CB -0.322 40.460 40.800 -0.029 0.000 0.959 62 D HN 0.620 nan 8.370 nan 0.000 0.452 63 Q N 0.058 119.824 119.800 -0.056 0.000 2.061 63 Q HA -0.115 4.225 4.340 0.001 0.000 0.204 63 Q C 2.419 178.343 176.000 -0.126 0.000 0.984 63 Q CA 0.870 56.630 55.803 -0.073 0.000 0.846 63 Q CB -0.233 28.472 28.738 -0.055 0.000 0.902 63 Q HN 0.337 nan 8.270 nan 0.000 0.421 64 L N 0.763 121.887 121.223 -0.165 0.000 1.989 64 L HA -0.233 4.107 4.340 0.001 0.000 0.211 64 L C 2.301 179.024 176.870 -0.245 0.000 1.071 64 L CA 1.430 56.097 54.840 -0.289 0.000 0.749 64 L CB -0.441 41.426 42.059 -0.320 0.000 0.890 64 L HN 0.144 nan 8.230 nan 0.000 0.431 65 K N 0.137 120.442 120.400 -0.158 0.000 2.281 65 K HA -0.172 4.148 4.320 0.001 0.000 0.203 65 K C 1.866 178.406 176.600 -0.100 0.000 1.046 65 K CA 1.138 57.355 56.287 -0.118 0.000 0.938 65 K CB -0.044 32.409 32.500 -0.079 0.000 0.737 65 K HN 0.323 nan 8.250 nan 0.000 0.458 66 K N 0.282 120.622 120.400 -0.099 0.000 2.379 66 K HA 0.054 4.374 4.320 0.001 0.000 0.194 66 K C 0.622 177.174 176.600 -0.079 0.000 1.031 66 K CA -0.087 56.155 56.287 -0.075 0.000 1.037 66 K CB 0.614 33.078 32.500 -0.061 0.000 0.824 66 K HN -0.109 nan 8.250 nan 0.000 0.516 67 S N 0.406 116.034 115.700 -0.121 0.000 2.528 67 S HA 0.269 4.739 4.470 0.001 0.000 0.277 67 S C 1.066 175.623 174.600 -0.073 0.000 1.297 67 S CA -0.424 57.706 58.200 -0.116 0.000 1.052 67 S CB 1.216 64.290 63.200 -0.210 0.000 0.917 67 S HN 0.312 nan 8.310 nan 0.000 0.492 68 A N 4.379 127.188 122.820 -0.018 0.000 1.969 68 A HA -0.044 4.276 4.320 0.001 0.000 0.218 68 A C 1.859 179.510 177.584 0.112 0.000 1.169 68 A CA 1.370 53.428 52.037 0.035 0.000 0.635 68 A CB -0.516 18.497 19.000 0.023 0.000 0.810 68 A HN 0.882 nan 8.150 nan 0.000 0.445 69 D N -0.135 120.326 120.400 0.103 0.000 2.117 69 D HA -0.107 4.534 4.640 0.001 0.000 0.197 69 D C 2.107 178.555 176.300 0.245 0.000 0.987 69 D CA 1.511 55.652 54.000 0.235 0.000 0.829 69 D CB -0.117 40.834 40.800 0.251 0.000 0.961 69 D HN 0.233 nan 8.370 nan 0.000 0.460 70 V N 1.192 121.033 119.914 -0.122 0.000 2.295 70 V HA -0.234 3.887 4.120 0.001 0.000 0.246 70 V C 2.541 178.642 176.094 0.011 0.000 1.049 70 V CA 1.532 63.620 62.300 -0.353 0.000 1.024 70 V CB -0.389 31.043 31.823 -0.652 0.000 0.648 70 V HN 0.112 nan 8.190 nan 0.000 0.447 71 R N -1.088 119.441 120.500 0.049 0.000 2.070 71 R HA -0.215 4.125 4.340 0.001 0.000 0.233 71 R C 2.289 178.756 176.300 0.278 0.000 1.137 71 R CA 2.148 58.327 56.100 0.131 0.000 0.945 71 R CB -0.499 29.866 30.300 0.108 0.000 0.845 71 R HN 0.731 nan 8.270 nan 0.000 0.430 72 W N 1.178 122.549 121.300 0.119 0.000 2.342 72 W HA -0.268 4.393 4.660 0.001 0.000 0.297 72 W C 1.835 178.488 176.519 0.223 0.000 1.213 72 W CA 1.659 59.092 57.345 0.146 0.000 1.251 72 W CB -0.217 29.311 29.460 0.113 0.000 1.136 72 W HN 0.333 nan 8.180 nan 0.000 0.526 73 H N -0.188 118.921 119.070 0.064 0.000 2.333 73 H HA -0.085 4.471 4.556 0.000 0.000 0.302 73 H C 2.395 177.732 175.328 0.016 0.000 1.075 73 H CA 1.539 57.576 56.048 -0.018 0.000 1.348 73 H CB -0.076 29.855 29.762 0.282 0.000 1.393 73 H HN 0.101 nan 8.280 nan 0.000 0.509 74 A N 0.798 123.732 122.820 0.190 0.000 1.933 74 A HA -0.170 4.150 4.320 0.001 0.000 0.218 74 A C 2.127 179.786 177.584 0.125 0.000 1.175 74 A CA 1.687 53.794 52.037 0.117 0.000 0.628 74 A CB -0.353 18.700 19.000 0.088 0.000 0.814 74 A HN 0.597 nan 8.150 nan 0.000 0.444 75 E N -0.530 119.744 120.200 0.124 0.000 2.072 75 E HA -0.177 4.174 4.350 0.001 0.000 0.191 75 E C 2.305 178.889 176.600 -0.025 0.000 0.985 75 E CA 1.232 57.717 56.400 0.142 0.000 0.801 75 E CB -0.109 29.758 29.700 0.278 0.000 0.750 75 E HN 0.550 nan 8.360 nan 0.000 0.452 76 R N 0.407 120.774 120.500 -0.221 0.000 2.075 76 R HA -0.068 4.272 4.340 0.001 0.000 0.232 76 R C 2.337 178.611 176.300 -0.042 0.000 1.126 76 R CA 1.061 57.003 56.100 -0.262 0.000 0.963 76 R CB -0.288 29.721 30.300 -0.484 0.000 0.858 76 R HN 0.163 nan 8.270 nan 0.000 0.435 77 I N 0.186 120.789 120.570 0.056 0.000 2.127 77 I HA -0.289 3.881 4.170 0.001 0.000 0.241 77 I C 2.224 178.421 176.117 0.134 0.000 1.075 77 I CA 1.175 62.548 61.300 0.121 0.000 1.334 77 I CB -0.230 37.866 38.000 0.159 0.000 1.040 77 I HN 0.122 nan 8.210 nan 0.000 0.405 78 I N 1.003 121.676 120.570 0.172 0.000 2.454 78 I HA -0.293 3.877 4.170 0.001 0.000 0.254 78 I C 2.111 178.422 176.117 0.322 0.000 1.156 78 I CA 1.658 63.133 61.300 0.291 0.000 1.433 78 I CB -0.525 37.642 38.000 0.279 0.000 1.082 78 I HN 0.228 nan 8.210 nan 0.000 0.432 79 N N 0.225 119.019 118.700 0.156 0.000 2.354 79 N HA -0.012 4.728 4.740 0.001 0.000 0.179 79 N C 1.839 177.390 175.510 0.069 0.000 1.021 79 N CA 1.088 54.216 53.050 0.129 0.000 0.887 79 N CB 0.034 38.527 38.487 0.011 0.000 0.974 79 N HN 0.452 nan 8.380 nan 0.000 0.437 80 A N 0.701 123.548 122.820 0.045 0.000 1.930 80 A HA -0.040 4.280 4.320 0.001 0.000 0.217 80 A C 2.437 179.987 177.584 -0.057 0.000 1.175 80 A CA 0.921 52.956 52.037 -0.005 0.000 0.627 80 A CB -0.506 18.499 19.000 0.008 0.000 0.815 80 A HN 0.071 nan 8.150 nan 0.000 0.443 81 V N 0.816 120.711 119.914 -0.031 0.000 2.307 81 V HA -0.253 3.867 4.120 0.001 0.000 0.245 81 V C 2.428 178.303 176.094 -0.366 0.000 1.045 81 V CA 2.254 64.439 62.300 -0.192 0.000 1.024 81 V CB -1.141 30.619 31.823 -0.104 0.000 0.651 81 V HN 0.736 nan 8.190 nan 0.000 0.449 82 N N 0.656 119.303 118.700 -0.087 0.000 2.094 82 N HA -0.217 4.523 4.740 0.001 0.000 0.191 82 N C 1.489 176.861 175.510 -0.230 0.000 1.023 82 N CA 1.930 54.921 53.050 -0.097 0.000 0.857 82 N CB -0.265 38.242 38.487 0.034 0.000 1.013 82 N HN 0.473 nan 8.380 nan 0.000 0.426 83 D N -0.187 120.120 120.400 -0.155 0.000 2.117 83 D HA -0.094 4.546 4.640 0.001 0.000 0.197 83 D C 1.824 178.021 176.300 -0.171 0.000 0.987 83 D CA 1.306 55.224 54.000 -0.137 0.000 0.829 83 D CB -0.585 40.163 40.800 -0.086 0.000 0.961 83 D HN 0.444 nan 8.370 nan 0.000 0.460 84 A N 0.817 123.509 122.820 -0.213 0.000 1.902 84 A HA -0.146 4.175 4.320 0.001 0.000 0.217 84 A C 2.554 179.981 177.584 -0.263 0.000 1.181 84 A CA 1.229 53.128 52.037 -0.230 0.000 0.623 84 A CB -0.786 18.053 19.000 -0.268 0.000 0.818 84 A HN 0.148 nan 8.150 nan 0.000 0.443 85 V N -0.319 119.374 119.914 -0.368 0.000 2.407 85 V HA -0.226 3.894 4.120 0.001 0.000 0.248 85 V C 2.852 178.821 176.094 -0.208 0.000 1.055 85 V CA 1.864 63.947 62.300 -0.361 0.000 1.049 85 V CB -0.985 30.457 31.823 -0.633 0.000 0.662 85 V HN 0.609 nan 8.190 nan 0.000 0.455 86 A N -1.205 121.506 122.820 -0.181 0.000 2.206 86 A HA 0.011 4.332 4.320 0.001 0.000 0.211 86 A C 2.036 179.564 177.584 -0.092 0.000 1.158 86 A CA 1.190 53.161 52.037 -0.110 0.000 0.761 86 A CB -0.138 18.801 19.000 -0.101 0.000 0.801 86 A HN 0.472 nan 8.150 nan 0.000 0.473 87 S N -0.546 115.087 115.700 -0.112 0.000 2.602 87 S HA 0.226 4.696 4.470 0.001 0.000 0.240 87 S C 1.139 175.684 174.600 -0.092 0.000 0.992 87 S CA -0.324 57.821 58.200 -0.092 0.000 0.971 87 S CB -0.128 63.015 63.200 -0.094 0.000 0.855 87 S HN 0.559 nan 8.310 nan 0.000 0.481 88 M N 1.013 120.555 119.600 -0.097 0.000 2.549 88 M HA -0.031 4.449 4.480 0.001 0.000 0.260 88 M C 0.482 176.744 176.300 -0.063 0.000 1.076 88 M CA 1.060 56.307 55.300 -0.089 0.000 1.090 88 M CB -0.132 32.415 32.600 -0.087 0.000 1.418 88 M HN 0.079 nan 8.290 nan 0.000 0.486 89 D N -0.340 120.028 120.400 -0.053 0.000 2.363 89 D HA 0.049 4.690 4.640 0.001 0.000 0.214 89 D C -0.117 176.160 176.300 -0.039 0.000 1.093 89 D CA 0.519 54.495 54.000 -0.040 0.000 0.837 89 D CB 0.361 41.143 40.800 -0.030 0.000 0.948 89 D HN 0.161 nan 8.370 nan 0.000 0.507 90 D N -0.034 120.338 120.400 -0.047 0.000 2.735 90 D HA 0.071 4.711 4.640 0.001 0.000 0.291 90 D C 0.982 177.251 176.300 -0.052 0.000 1.205 90 D CA -0.150 53.824 54.000 -0.044 0.000 0.777 90 D CB 0.357 41.133 40.800 -0.040 0.000 1.234 90 D HN -0.303 nan 8.370 nan 0.000 0.520 91 T N 0.314 114.836 114.554 -0.053 0.000 2.721 91 T HA -0.253 4.097 4.350 0.001 0.000 0.268 91 T C 1.554 176.220 174.700 -0.056 0.000 1.038 91 T CA 1.994 64.058 62.100 -0.060 0.000 1.145 91 T CB 0.072 68.906 68.868 -0.055 0.000 0.858 91 T HN 0.569 nan 8.240 nan 0.000 0.459 92 E N 0.945 121.117 120.200 -0.046 0.000 2.021 92 E HA -0.244 4.106 4.350 0.001 0.000 0.200 92 E C 2.262 178.835 176.600 -0.044 0.000 1.015 92 E CA 1.674 58.049 56.400 -0.042 0.000 0.824 92 E CB -0.178 29.501 29.700 -0.034 0.000 0.762 92 E HN 0.438 nan 8.360 nan 0.000 0.454 93 K N 0.182 120.556 120.400 -0.044 0.000 2.032 93 K HA -0.229 4.091 4.320 0.001 0.000 0.209 93 K C 2.396 178.963 176.600 -0.055 0.000 1.048 93 K CA 1.824 58.084 56.287 -0.044 0.000 0.927 93 K CB -0.279 32.197 32.500 -0.041 0.000 0.712 93 K HN 0.279 nan 8.250 nan 0.000 0.441 94 M N 0.606 120.166 119.600 -0.068 0.000 2.088 94 M HA -0.239 4.241 4.480 0.001 0.000 0.256 94 M C 1.928 178.178 176.300 -0.084 0.000 1.071 94 M CA 2.245 57.493 55.300 -0.086 0.000 1.097 94 M CB -0.157 32.383 32.600 -0.101 0.000 1.315 94 M HN 0.135 nan 8.290 nan 0.000 0.406 95 S N 0.344 115.998 115.700 -0.076 0.000 2.399 95 S HA -0.130 4.341 4.470 0.001 0.000 0.231 95 S C 1.755 176.318 174.600 -0.062 0.000 1.022 95 S CA 1.477 59.633 58.200 -0.073 0.000 0.983 95 S CB -0.303 62.858 63.200 -0.065 0.000 0.803 95 S HN 0.522 nan 8.310 nan 0.000 0.480 96 M N 1.033 120.602 119.600 -0.052 0.000 2.117 96 M HA -0.128 4.352 4.480 0.001 0.000 0.262 96 M C 2.108 178.384 176.300 -0.041 0.000 1.065 96 M CA 1.429 56.703 55.300 -0.042 0.000 1.114 96 M CB -0.367 32.212 32.600 -0.034 0.000 1.361 96 M HN 0.213 nan 8.290 nan 0.000 0.408 97 K N 0.393 120.766 120.400 -0.044 0.000 2.025 97 K HA -0.089 4.232 4.320 0.001 0.000 0.207 97 K C 1.904 178.477 176.600 -0.045 0.000 1.049 97 K CA 1.151 57.415 56.287 -0.038 0.000 0.933 97 K CB -0.344 32.131 32.500 -0.042 0.000 0.714 97 K HN 0.308 nan 8.250 nan 0.000 0.438 98 L N 0.928 122.109 121.223 -0.070 0.000 2.042 98 L HA -0.193 4.147 4.340 0.001 0.000 0.210 98 L C 2.615 179.435 176.870 -0.083 0.000 1.076 98 L CA 1.290 56.073 54.840 -0.095 0.000 0.749 98 L CB -0.424 41.555 42.059 -0.134 0.000 0.893 98 L HN 0.207 nan 8.230 nan 0.000 0.432 99 R N -0.047 120.412 120.500 -0.067 0.000 2.081 99 R HA -0.217 4.123 4.340 0.001 0.000 0.235 99 R C 1.934 178.212 176.300 -0.037 0.000 1.131 99 R CA 1.943 58.012 56.100 -0.053 0.000 0.960 99 R CB -0.540 29.733 30.300 -0.046 0.000 0.856 99 R HN 0.371 nan 8.270 nan 0.000 0.436 100 D N 0.674 121.055 120.400 -0.031 0.000 2.123 100 D HA -0.180 4.461 4.640 0.001 0.000 0.196 100 D C 1.773 178.071 176.300 -0.003 0.000 0.992 100 D CA 0.821 54.807 54.000 -0.023 0.000 0.833 100 D CB 0.018 40.808 40.800 -0.016 0.000 0.954 100 D HN -0.003 nan 8.370 nan 0.000 0.455 101 L N 0.073 121.311 121.223 0.024 0.000 2.131 101 L HA -0.054 4.286 4.340 0.001 0.000 0.210 101 L C 2.346 179.342 176.870 0.209 0.000 1.092 101 L CA 1.454 56.367 54.840 0.122 0.000 0.759 101 L CB -1.072 41.044 42.059 0.096 0.000 0.903 101 L HN 0.059 nan 8.230 nan 0.000 0.435 102 S N -0.854 114.877 115.700 0.052 0.000 2.368 102 S HA -0.131 4.339 4.470 0.001 0.000 0.225 102 S C 2.068 176.704 174.600 0.061 0.000 1.030 102 S CA 1.222 59.464 58.200 0.070 0.000 0.999 102 S CB -0.648 62.557 63.200 0.009 0.000 0.844 102 S HN 0.606 nan 8.310 nan 0.000 0.459 103 G N 1.022 109.803 108.800 -0.032 0.000 2.422 103 G HA2 -0.185 3.775 3.960 0.001 0.000 0.218 103 G HA3 -0.185 3.775 3.960 0.001 0.000 0.218 103 G C 1.541 176.316 174.900 -0.207 0.000 1.146 103 G CA 0.736 45.765 45.100 -0.118 0.000 0.769 103 G HN 0.538 nan 8.290 nan 0.000 0.547 104 K N -0.540 119.718 120.400 -0.237 0.000 2.057 104 K HA -0.048 4.272 4.320 0.001 0.000 0.206 104 K C 2.260 178.251 176.600 -1.016 0.000 1.050 104 K CA 1.202 57.089 56.287 -0.667 0.000 0.935 104 K CB -0.232 31.886 32.500 -0.636 0.000 0.715 104 K HN 0.387 nan 8.250 nan 0.000 0.439 105 H N 0.188 119.055 119.070 -0.339 0.000 2.326 105 H HA -0.050 4.506 4.556 0.000 0.000 0.301 105 H C 2.006 177.338 175.328 0.006 0.000 1.081 105 H CA 1.741 57.842 56.048 0.088 0.000 1.334 105 H CB -0.117 29.960 29.762 0.526 0.000 1.385 105 H HN 0.260 nan 8.280 nan 0.000 0.504 106 A N 0.899 123.649 122.820 -0.116 0.000 1.854 106 A HA -0.131 4.189 4.320 0.001 0.000 0.214 106 A C 2.023 179.423 177.584 -0.307 0.000 1.192 106 A CA 1.645 53.352 52.037 -0.550 0.000 0.611 106 A CB -0.188 18.166 19.000 -1.078 0.000 0.832 106 A HN 0.315 nan 8.150 nan 0.000 0.442 107 K N -0.441 119.789 120.400 -0.282 0.000 2.116 107 K HA 0.056 4.376 4.320 0.001 0.000 0.203 107 K C 2.043 178.526 176.600 -0.195 0.000 1.052 107 K CA 1.441 57.601 56.287 -0.212 0.000 0.952 107 K CB 0.032 32.416 32.500 -0.194 0.000 0.729 107 K HN 0.425 nan 8.250 nan 0.000 0.446 108 S N -0.030 115.479 115.700 -0.317 0.000 2.620 108 S HA 0.099 4.569 4.470 0.001 0.000 0.234 108 S C 1.423 175.967 174.600 -0.093 0.000 1.064 108 S CA 0.057 58.094 58.200 -0.272 0.000 0.920 108 S CB -0.050 62.891 63.200 -0.431 0.000 0.826 108 S HN 0.084 nan 8.310 nan 0.000 0.557 109 F N 1.981 121.884 119.950 -0.079 0.000 2.558 109 F HA 0.238 4.765 4.527 0.000 0.000 0.298 109 F C 1.049 176.868 175.800 0.032 0.000 1.119 109 F CA -0.076 57.883 58.000 -0.069 0.000 1.451 109 F CB -1.410 37.478 39.000 -0.186 0.000 1.091 109 F HN 0.178 nan 8.300 nan 0.000 0.563 110 Q N 0.231 120.126 119.800 0.158 0.000 2.453 110 Q HA -0.162 4.179 4.340 0.001 0.000 0.294 110 Q C -0.216 175.920 176.000 0.226 0.000 1.295 110 Q CA 0.456 56.360 55.803 0.168 0.000 0.853 110 Q CB -1.993 26.844 28.738 0.165 0.000 1.193 110 Q HN 0.363 nan 8.270 nan 0.000 0.461 111 V N -2.021 118.011 119.914 0.196 0.000 2.546 111 V HA 0.336 4.456 4.120 0.001 0.000 0.284 111 V C 0.438 176.338 176.094 -0.324 0.000 1.050 111 V CA -0.705 61.498 62.300 -0.162 0.000 0.981 111 V CB 1.862 33.664 31.823 -0.035 0.000 0.990 111 V HN 0.211 nan 8.190 nan 0.000 0.474 112 D N 7.354 127.237 120.400 -0.862 0.000 2.451 112 D HA 0.094 4.734 4.640 0.001 0.000 0.254 112 D C -1.129 174.771 176.300 -0.666 0.000 1.204 112 D CA -1.369 52.307 54.000 -0.539 0.000 0.896 112 D CB 1.781 42.311 40.800 -0.451 0.000 1.136 112 D HN 0.582 nan 8.370 nan 0.000 0.499 113 P HA -0.196 nan 4.420 nan 0.000 0.226 113 P C 1.157 177.982 177.300 -0.791 0.000 1.146 113 P CA 0.987 63.437 63.100 -1.082 0.000 0.773 113 P CB 0.063 31.073 31.700 -1.149 0.000 0.772 114 Q N -0.911 118.496 119.800 -0.655 0.000 2.291 114 Q HA -0.157 4.183 4.340 0.001 0.000 0.205 114 Q C 1.218 176.896 176.000 -0.536 0.000 0.970 114 Q CA 1.171 56.640 55.803 -0.557 0.000 0.876 114 Q CB -0.941 27.432 28.738 -0.609 0.000 0.935 114 Q HN 0.208 nan 8.270 nan 0.000 0.455 115 Y N -0.566 119.531 120.300 -0.338 0.000 2.546 115 Y HA 0.075 4.626 4.550 0.000 0.000 0.287 115 Y C 1.202 176.994 175.900 -0.181 0.000 1.158 115 Y CA -0.181 57.829 58.100 -0.150 0.000 1.307 115 Y CB -0.058 38.413 38.460 0.019 0.000 1.036 115 Y HN 0.053 nan 8.280 nan 0.000 0.532 116 F N 1.164 121.082 119.950 -0.053 0.000 2.102 116 F HA -0.240 4.287 4.527 0.001 0.000 0.298 116 F C 2.314 178.049 175.800 -0.109 0.000 1.105 116 F CA 1.512 59.436 58.000 -0.126 0.000 1.239 116 F CB -0.926 37.966 39.000 -0.180 0.000 0.991 116 F HN 0.100 nan 8.300 nan 0.000 0.474 117 K N 0.156 120.617 120.400 0.102 0.000 2.097 117 K HA -0.102 4.219 4.320 0.001 0.000 0.206 117 K C 1.823 178.460 176.600 0.061 0.000 1.049 117 K CA 1.821 58.139 56.287 0.050 0.000 0.933 117 K CB -1.051 31.462 32.500 0.023 0.000 0.717 117 K HN 0.187 nan 8.250 nan 0.000 0.442 118 V N 1.664 121.637 119.914 0.098 0.000 2.358 118 V HA -0.208 3.912 4.120 0.001 0.000 0.246 118 V C 2.307 178.452 176.094 0.085 0.000 1.047 118 V CA 1.468 63.876 62.300 0.180 0.000 1.035 118 V CB -0.522 31.553 31.823 0.419 0.000 0.658 118 V HN 0.312 nan 8.190 nan 0.000 0.452 119 L N 0.958 122.059 121.223 -0.202 0.000 2.109 119 L HA 0.075 4.416 4.340 0.001 0.000 0.207 119 L C 2.399 179.225 176.870 -0.073 0.000 1.086 119 L CA 2.131 56.733 54.840 -0.396 0.000 0.760 119 L CB -0.903 40.736 42.059 -0.699 0.000 0.910 119 L HN 0.182 nan 8.230 nan 0.000 0.437 120 A N -0.229 122.579 122.820 -0.020 0.000 1.933 120 A HA -0.079 4.241 4.320 0.001 0.000 0.218 120 A C 2.464 180.105 177.584 0.095 0.000 1.175 120 A CA 1.678 53.733 52.037 0.031 0.000 0.628 120 A CB -1.111 17.887 19.000 -0.003 0.000 0.814 120 A HN 0.572 nan 8.150 nan 0.000 0.444 121 A N -0.476 122.399 122.820 0.090 0.000 1.902 121 A HA -0.017 4.304 4.320 0.001 0.000 0.217 121 A C 2.202 179.869 177.584 0.139 0.000 1.181 121 A CA 1.807 53.914 52.037 0.117 0.000 0.623 121 A CB -0.941 18.124 19.000 0.108 0.000 0.818 121 A HN 0.420 nan 8.150 nan 0.000 0.443 122 V N 0.257 120.256 119.914 0.141 0.000 2.407 122 V HA -0.271 3.849 4.120 0.001 0.000 0.248 122 V C 2.391 178.579 176.094 0.156 0.000 1.055 122 V CA 1.975 64.365 62.300 0.150 0.000 1.049 122 V CB -0.741 31.191 31.823 0.182 0.000 0.662 122 V HN 0.569 nan 8.190 nan 0.000 0.455 123 I N 0.509 121.191 120.570 0.187 0.000 2.179 123 I HA -0.219 3.951 4.170 0.001 0.000 0.242 123 I C 2.692 178.990 176.117 0.301 0.000 1.088 123 I CA 1.500 62.961 61.300 0.267 0.000 1.357 123 I CB -0.615 37.581 38.000 0.328 0.000 1.051 123 I HN 0.281 nan 8.210 nan 0.000 0.409 124 A N 0.375 123.411 122.820 0.360 0.000 1.902 124 A HA -0.307 4.013 4.320 0.001 0.000 0.217 124 A C 1.992 179.628 177.584 0.088 0.000 1.181 124 A CA 2.347 54.584 52.037 0.333 0.000 0.623 124 A CB -0.819 18.418 19.000 0.396 0.000 0.818 124 A HN 0.462 nan 8.150 nan 0.000 0.443 125 D N -1.512 118.950 120.400 0.103 0.000 2.263 125 D HA -0.083 4.558 4.640 0.001 0.000 0.208 125 D C 1.741 178.058 176.300 0.029 0.000 0.971 125 D CA 1.701 55.737 54.000 0.060 0.000 0.867 125 D CB 0.067 40.911 40.800 0.074 0.000 0.929 125 D HN 0.384 nan 8.370 nan 0.000 0.492 126 T N -1.389 113.188 114.554 0.038 0.000 3.009 126 T HA 0.012 4.362 4.350 0.001 0.000 0.258 126 T C 1.858 176.533 174.700 -0.043 0.000 1.063 126 T CA 0.533 62.642 62.100 0.016 0.000 1.139 126 T CB 0.244 69.146 68.868 0.056 0.000 0.890 126 T HN -0.024 nan 8.240 nan 0.000 0.471 127 V N 0.517 120.361 119.914 -0.116 0.000 2.426 127 V HA 0.434 4.555 4.120 0.001 0.000 0.242 127 V C 1.215 177.150 176.094 -0.265 0.000 1.036 127 V CA 1.031 63.184 62.300 -0.246 0.000 1.044 127 V CB -0.156 31.332 31.823 -0.558 0.000 0.688 127 V HN 0.433 nan 8.190 nan 0.000 0.462 128 A N -0.065 122.580 122.820 -0.292 0.000 3.399 128 A HA 0.711 5.032 4.320 0.001 0.000 0.262 128 A C 0.116 177.663 177.584 -0.061 0.000 1.145 128 A CA 0.118 52.060 52.037 -0.158 0.000 0.916 128 A CB -0.193 18.705 19.000 -0.169 0.000 1.360 128 A HN 0.577 nan 8.150 nan 0.000 0.628 129 A N 0.201 123.004 122.820 -0.028 0.000 2.563 129 A HA 0.440 4.761 4.320 0.001 0.000 0.256 129 A C 1.745 179.345 177.584 0.026 0.000 1.056 129 A CA 1.526 53.573 52.037 0.017 0.000 0.775 129 A CB -0.524 18.487 19.000 0.017 0.000 0.973 129 A HN 2.571 nan 8.150 nan 0.000 0.516 130 G N 2.155 110.983 108.800 0.047 0.000 2.349 130 G HA2 -0.237 3.724 3.960 0.001 0.000 0.213 130 G HA3 -0.237 3.724 3.960 0.001 0.000 0.213 130 G C 0.198 175.131 174.900 0.056 0.000 1.044 130 G CA 0.405 45.532 45.100 0.045 0.000 0.633 130 G HN 1.112 nan 8.290 nan 0.000 0.506 131 D N 1.602 122.039 120.400 0.062 0.000 2.451 131 D HA 0.543 5.184 4.640 0.001 0.000 0.254 131 D C 1.489 177.854 176.300 0.109 0.000 1.204 131 D CA 1.100 55.148 54.000 0.080 0.000 0.896 131 D CB 0.896 41.748 40.800 0.088 0.000 1.136 131 D HN 0.674 nan 8.370 nan 0.000 0.499 132 A N 3.328 126.194 122.820 0.077 0.000 2.119 132 A HA 0.122 4.443 4.320 0.001 0.000 0.216 132 A C 2.048 179.671 177.584 0.065 0.000 1.152 132 A CA 1.010 53.086 52.037 0.064 0.000 0.708 132 A CB -0.304 18.719 19.000 0.039 0.000 0.805 132 A HN 0.659 nan 8.150 nan 0.000 0.460 133 G N -1.194 107.656 108.800 0.083 0.000 2.403 133 G HA2 -0.150 3.810 3.960 0.001 0.000 0.216 133 G HA3 -0.150 3.810 3.960 0.001 0.000 0.216 133 G C 1.367 176.323 174.900 0.092 0.000 1.154 133 G CA 1.072 46.216 45.100 0.072 0.000 0.784 133 G HN 0.456 nan 8.290 nan 0.000 0.538 134 F N 1.486 121.434 119.950 -0.003 0.000 2.187 134 F HA 0.119 4.647 4.527 0.001 0.000 0.295 134 F C 2.694 178.483 175.800 -0.019 0.000 1.091 134 F CA 1.414 59.408 58.000 -0.009 0.000 1.308 134 F CB -0.018 38.996 39.000 0.023 0.000 1.030 134 F HN 0.210 nan 8.300 nan 0.000 0.487 135 E N 0.142 120.414 120.200 0.120 0.000 2.160 135 E HA -0.289 4.061 4.350 0.001 0.000 0.195 135 E C 2.123 178.677 176.600 -0.076 0.000 0.991 135 E CA 1.297 57.712 56.400 0.024 0.000 0.810 135 E CB -0.276 29.463 29.700 0.066 0.000 0.742 135 E HN 0.403 nan 8.360 nan 0.000 0.466 136 K N 1.236 121.596 120.400 -0.066 0.000 2.032 136 K HA -0.156 4.164 4.320 0.001 0.000 0.209 136 K C 2.239 178.744 176.600 -0.158 0.000 1.048 136 K CA 0.895 57.130 56.287 -0.087 0.000 0.927 136 K CB -0.119 32.346 32.500 -0.059 0.000 0.712 136 K HN 0.121 nan 8.250 nan 0.000 0.441 137 L N 0.553 121.629 121.223 -0.245 0.000 2.017 137 L HA -0.217 4.123 4.340 0.001 0.000 0.208 137 L C 2.381 179.036 176.870 -0.359 0.000 1.073 137 L CA 1.240 55.877 54.840 -0.339 0.000 0.745 137 L CB -0.216 41.536 42.059 -0.512 0.000 0.894 137 L HN 0.368 nan 8.230 nan 0.000 0.432 138 M N -0.940 118.411 119.600 -0.416 0.000 2.149 138 M HA -0.191 4.289 4.480 0.001 0.000 0.261 138 M C 2.409 178.596 176.300 -0.187 0.000 1.064 138 M CA 1.448 56.569 55.300 -0.299 0.000 1.102 138 M CB -1.443 31.030 32.600 -0.211 0.000 1.369 138 M HN 0.198 nan 8.290 nan 0.000 0.408 139 S N 0.567 116.176 115.700 -0.151 0.000 2.356 139 S HA -0.083 4.388 4.470 0.001 0.000 0.223 139 S C 1.977 176.502 174.600 -0.124 0.000 1.032 139 S CA 1.256 59.391 58.200 -0.109 0.000 1.005 139 S CB -0.212 62.939 63.200 -0.082 0.000 0.867 139 S HN 0.443 nan 8.310 nan 0.000 0.449 140 M N 0.850 120.364 119.600 -0.144 0.000 2.073 140 M HA -0.135 4.345 4.480 0.001 0.000 0.258 140 M C 2.041 178.243 176.300 -0.163 0.000 1.070 140 M CA 1.654 56.869 55.300 -0.142 0.000 1.103 140 M CB -0.740 31.769 32.600 -0.152 0.000 1.321 140 M HN 0.265 nan 8.290 nan 0.000 0.405 141 I N -0.344 120.107 120.570 -0.199 0.000 2.151 141 I HA -0.367 3.803 4.170 0.001 0.000 0.243 141 I C 2.512 178.480 176.117 -0.247 0.000 1.080 141 I CA 1.313 62.479 61.300 -0.224 0.000 1.339 141 I CB -0.613 37.241 38.000 -0.242 0.000 1.039 141 I HN 0.449 nan 8.210 nan 0.000 0.409 142 C N 0.704 119.882 119.300 -0.203 0.000 2.425 142 C HA -0.120 4.341 4.460 0.001 0.000 0.277 142 C C 2.741 177.627 174.990 -0.173 0.000 1.280 142 C CA 0.467 59.374 59.018 -0.186 0.000 1.744 142 C CB -0.865 26.829 27.740 -0.076 0.000 1.989 142 C HN 0.440 nan 8.230 nan 0.000 0.491 143 I N 0.413 120.901 120.570 -0.135 0.000 2.252 143 I HA -0.187 3.983 4.170 0.001 0.000 0.245 143 I C 2.359 178.404 176.117 -0.119 0.000 1.102 143 I CA 1.528 62.766 61.300 -0.103 0.000 1.385 143 I CB -0.395 37.554 38.000 -0.084 0.000 1.064 143 I HN 0.326 nan 8.210 nan 0.000 0.414 144 L N 0.144 121.275 121.223 -0.153 0.000 2.156 144 L HA -0.150 4.190 4.340 0.001 0.000 0.208 144 L C 2.314 179.066 176.870 -0.198 0.000 1.095 144 L CA 0.949 55.700 54.840 -0.149 0.000 0.770 144 L CB -0.230 41.739 42.059 -0.150 0.000 0.914 144 L HN 0.265 nan 8.230 nan 0.000 0.439 145 L N -0.858 120.151 121.223 -0.355 0.000 2.478 145 L HA -0.079 4.262 4.340 0.001 0.000 0.223 145 L C 2.257 178.901 176.870 -0.376 0.000 1.140 145 L CA 0.660 55.127 54.840 -0.622 0.000 0.842 145 L CB -0.244 40.980 42.059 -1.392 0.000 0.953 145 L HN 0.215 nan 8.230 nan 0.000 0.452 146 R N -0.939 119.479 120.500 -0.137 0.000 2.308 146 R HA 0.027 4.367 4.340 0.001 0.000 0.202 146 R C 2.443 178.850 176.300 0.179 0.000 0.898 146 R CA 0.749 56.892 56.100 0.073 0.000 1.046 146 R CB 0.212 30.507 30.300 -0.008 0.000 1.026 146 R HN 0.345 nan 8.270 nan 0.000 0.512 147 S N 1.083 116.822 115.700 0.066 0.000 2.392 147 S HA -0.205 4.265 4.470 0.001 0.000 0.232 147 S C 2.014 176.660 174.600 0.077 0.000 1.041 147 S CA 1.389 59.618 58.200 0.048 0.000 1.026 147 S CB -0.131 63.064 63.200 -0.008 0.000 0.845 147 S HN 0.334 nan 8.310 nan 0.000 0.465 148 A N -0.425 122.458 122.820 0.106 0.000 2.208 148 A HA 0.387 4.707 4.320 0.001 0.000 0.209 148 A C 0.533 178.093 177.584 -0.039 0.000 1.161 148 A CA -0.228 51.812 52.037 0.006 0.000 0.782 148 A CB -0.429 18.527 19.000 -0.074 0.000 0.816 148 A HN 0.520 nan 8.150 nan 0.000 0.477 149 Y N 0.000 120.310 120.300 0.016 0.000 2.660 149 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 149 Y CA 0.000 58.112 58.100 0.021 0.000 1.940 149 Y CB 0.000 38.484 38.460 0.040 0.000 1.050 149 Y HN 0.000 nan 8.280 nan 0.000 0.758