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 3jqo_1_h DATA FIRST_RESID 171 DATA SEQUENCE ETSEGSSALA KNLTPARLKA SRAGVXANPS LTVPKGKXIP cGTGTELDTT DATA SEQUENCE VPGQVScRVS QDVYSADGLV RLIDKGSWVD GQITGGIKDG QARVFVLWER DATA SEQUENCE IRNDQDGTIV NIDSAGTNSL GSAGIPGQVD AHXWERLRGA IXISLFSDTL DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XGQLASEALR SYXSIPPTLY DQQGDAVSIF DATA SEQUENCE VARDLDFSGV YTLADN 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 171 E HA 0.000 nan 4.350 nan 0.000 0.291 171 E C 0.000 176.600 176.600 0.000 0.000 1.382 171 E CA 0.000 56.400 56.400 0.000 0.000 0.976 171 E CB 0.000 29.700 29.700 0.000 0.000 0.812 172 T N -1.320 113.235 114.554 0.000 0.000 2.922 172 T HA 0.565 4.911 4.350 -0.007 0.000 0.285 172 T C 0.353 175.053 174.700 0.000 0.000 1.005 172 T CA -0.085 62.015 62.100 0.000 0.000 1.061 172 T CB 1.513 70.381 68.868 0.000 0.000 1.007 172 T HN 0.421 nan 8.240 nan 0.000 0.502 173 S N 1.660 117.360 115.700 0.000 0.000 2.593 173 S HA -0.014 4.452 4.470 -0.007 0.000 0.300 173 S C 1.236 175.836 174.600 0.000 0.000 1.267 173 S CA 0.075 58.275 58.200 0.000 0.000 1.065 173 S CB -0.224 62.976 63.200 0.000 0.000 0.807 173 S HN 0.843 nan 8.310 nan 0.000 0.499 174 E N 3.851 124.051 120.200 0.000 0.000 2.031 174 E HA -0.098 4.248 4.350 -0.007 0.000 0.193 174 E C 2.235 178.835 176.600 0.000 0.000 0.994 174 E CA 1.201 57.601 56.400 0.000 0.000 0.800 174 E CB -0.703 28.997 29.700 -0.000 0.000 0.752 174 E HN 0.937 nan 8.360 nan 0.000 0.447 175 G N 0.591 109.391 108.800 0.000 0.000 2.476 175 G HA2 -0.364 3.593 3.960 -0.007 0.000 0.218 175 G HA3 -0.364 3.593 3.960 -0.007 0.000 0.218 175 G C 1.668 176.568 174.900 0.000 0.000 1.164 175 G CA 1.213 46.313 45.100 0.000 0.000 0.768 175 G HN 0.284 nan 8.290 nan 0.000 0.560 176 S N 0.013 115.713 115.700 0.000 0.000 2.368 176 S HA -0.076 4.390 4.470 -0.007 0.000 0.224 176 S C 2.697 177.298 174.600 0.000 0.000 1.029 176 S CA 1.726 59.926 58.200 0.000 0.000 0.988 176 S CB -0.367 62.833 63.200 0.000 0.000 0.838 176 S HN 0.328 nan 8.310 nan 0.000 0.462 177 S N 1.528 117.229 115.700 0.000 0.000 2.368 177 S HA -0.015 4.451 4.470 -0.007 0.000 0.225 177 S C 2.225 176.825 174.600 0.000 0.000 1.030 177 S CA 1.107 59.307 58.200 0.000 0.000 0.999 177 S CB -0.717 62.483 63.200 0.000 0.000 0.844 177 S HN 0.703 nan 8.310 nan 0.000 0.459 178 A N 1.335 124.155 122.820 0.000 0.000 1.902 178 A HA -0.069 4.247 4.320 -0.007 0.000 0.217 178 A C 2.133 179.717 177.584 0.000 0.000 1.181 178 A CA 1.477 53.514 52.037 0.000 0.000 0.623 178 A CB -0.695 18.305 19.000 0.000 0.000 0.818 178 A HN 0.427 nan 8.150 nan 0.000 0.443 179 L N -0.359 120.864 121.223 0.000 0.000 2.056 179 L HA 0.013 4.350 4.340 -0.007 0.000 0.207 179 L C 2.621 179.491 176.870 0.001 0.000 1.078 179 L CA 2.099 56.940 54.840 0.001 0.000 0.749 179 L CB -0.779 41.280 42.059 0.001 0.000 0.901 179 L HN 0.325 nan 8.230 nan 0.000 0.433 180 A N -0.476 122.344 122.820 0.001 0.000 1.902 180 A HA -0.271 4.045 4.320 -0.007 0.000 0.217 180 A C 2.473 180.058 177.584 0.001 0.000 1.181 180 A CA 2.034 54.072 52.037 0.001 0.000 0.623 180 A CB -0.625 18.375 19.000 0.001 0.000 0.818 180 A HN 0.519 nan 8.150 nan 0.000 0.443 181 K N -0.205 120.195 120.400 0.001 0.000 2.057 181 K HA -0.105 4.211 4.320 -0.007 0.000 0.206 181 K C 1.530 178.131 176.600 0.001 0.000 1.050 181 K CA 1.541 57.828 56.287 0.001 0.000 0.935 181 K CB -0.276 32.224 32.500 0.000 0.000 0.715 181 K HN 0.628 nan 8.250 nan 0.000 0.439 182 N N 0.206 118.907 118.700 0.001 0.000 2.520 182 N HA -0.055 4.681 4.740 -0.007 0.000 0.185 182 N C 0.867 176.378 175.510 0.001 0.000 1.068 182 N CA 0.295 53.346 53.050 0.001 0.000 0.911 182 N CB 0.136 38.623 38.487 0.001 0.000 0.961 182 N HN 0.159 nan 8.380 nan 0.000 0.446 183 L N -0.073 121.151 121.223 0.001 0.000 2.628 183 L HA 0.126 4.462 4.340 -0.007 0.000 0.229 183 L C -0.117 176.754 176.870 0.001 0.000 1.137 183 L CA 0.268 55.108 54.840 0.001 0.000 0.909 183 L CB 0.302 42.362 42.059 0.001 0.000 1.137 183 L HN -0.041 nan 8.230 nan 0.000 0.470 184 T N 2.112 116.667 114.554 0.001 0.000 2.947 184 T HA 0.347 4.693 4.350 -0.007 0.000 0.337 184 T C -2.081 172.620 174.700 0.001 0.000 1.139 184 T CA -1.035 61.066 62.100 0.001 0.000 0.992 184 T CB 1.008 69.877 68.868 0.001 0.000 1.043 184 T HN -0.010 nan 8.240 nan 0.000 0.498 185 P HA 0.488 nan 4.420 nan 0.000 0.276 185 P C -0.801 176.500 177.300 0.002 0.000 1.252 185 P CA -0.718 62.383 63.100 0.002 0.000 0.802 185 P CB 0.703 32.404 31.700 0.002 0.000 1.035 186 A N 2.914 125.736 122.820 0.002 0.000 2.350 186 A HA 0.202 4.519 4.320 -0.007 0.000 0.293 186 A C 0.591 178.176 177.584 0.003 0.000 1.231 186 A CA -0.515 51.523 52.037 0.002 0.000 0.883 186 A CB -0.298 18.704 19.000 0.002 0.000 1.133 186 A HN 0.310 nan 8.150 nan 0.000 0.533 187 R N 2.642 123.143 120.500 0.003 0.000 2.401 187 R HA 0.164 4.500 4.340 -0.007 0.000 0.299 187 R C -0.388 175.914 176.300 0.004 0.000 1.064 187 R CA 0.069 56.171 56.100 0.003 0.000 1.000 187 R CB 0.315 30.617 30.300 0.003 0.000 0.973 187 R HN 0.674 nan 8.270 nan 0.000 0.438 188 L N 3.646 124.872 121.223 0.004 0.000 2.349 188 L HA 0.243 4.579 4.340 -0.007 0.000 0.275 188 L C 0.875 177.748 176.870 0.005 0.000 1.115 188 L CA -0.247 54.596 54.840 0.005 0.000 0.820 188 L CB 0.579 42.641 42.059 0.006 0.000 1.135 188 L HN 0.297 nan 8.230 nan 0.000 0.445 189 K N 2.054 122.458 120.400 0.006 0.000 2.298 189 K HA 0.385 4.701 4.320 -0.007 0.000 0.280 189 K C 0.132 176.736 176.600 0.007 0.000 1.032 189 K CA -0.479 55.811 56.287 0.006 0.000 0.958 189 K CB 1.180 33.684 32.500 0.007 0.000 0.978 189 K HN 0.701 nan 8.250 nan 0.000 0.472 190 A N 1.901 124.725 122.820 0.007 0.000 2.429 190 A HA 0.119 4.436 4.320 -0.007 0.000 0.242 190 A C 0.076 177.665 177.584 0.008 0.000 1.088 190 A CA 0.074 52.116 52.037 0.007 0.000 0.784 190 A CB 0.558 19.562 19.000 0.007 0.000 1.038 190 A HN 0.574 nan 8.150 nan 0.000 0.501 191 S N -0.432 115.273 115.700 0.009 0.000 2.526 191 S HA 0.592 5.058 4.470 -0.007 0.000 0.293 191 S C -0.554 174.052 174.600 0.010 0.000 1.092 191 S CA -0.751 57.456 58.200 0.010 0.000 0.980 191 S CB 0.864 64.071 63.200 0.012 0.000 1.048 191 S HN 0.662 nan 8.310 nan 0.000 0.483 192 R N 2.214 122.721 120.500 0.010 0.000 2.294 192 R HA 0.607 4.943 4.340 -0.007 0.000 0.319 192 R C 0.054 176.361 176.300 0.011 0.000 0.984 192 R CA -0.474 55.632 56.100 0.010 0.000 0.861 192 R CB 1.469 31.775 30.300 0.009 0.000 1.104 192 R HN 0.751 nan 8.270 nan 0.000 0.451 193 A N 2.151 124.977 122.820 0.011 0.000 2.445 193 A HA 0.509 4.825 4.320 -0.007 0.000 0.242 193 A C 0.372 177.964 177.584 0.012 0.000 1.075 193 A CA 0.316 52.361 52.037 0.012 0.000 0.777 193 A CB 0.591 19.598 19.000 0.011 0.000 1.013 193 A HN 0.838 nan 8.150 nan 0.000 0.493 194 G N -1.222 107.586 108.800 0.013 0.000 3.135 194 G HA2 0.677 4.634 3.960 -0.007 0.000 0.278 194 G HA3 0.677 4.634 3.960 -0.007 0.000 0.278 194 G C -0.566 174.342 174.900 0.014 0.000 1.302 194 G CA 0.206 45.313 45.100 0.013 0.000 0.880 194 G HN 1.893 nan 8.290 nan 0.000 0.574 198 N N 1.216 119.939 118.700 0.038 0.000 2.813 198 N HA 0.266 5.002 4.740 -0.007 0.000 0.282 198 N C -2.367 173.175 175.510 0.052 0.000 1.748 198 N CA -0.946 52.132 53.050 0.047 0.000 0.860 198 N CB 1.751 40.272 38.487 0.058 0.000 1.204 198 N HN 0.304 nan 8.380 nan 0.000 0.490 199 P HA -0.069 nan 4.420 nan 0.000 0.219 199 P C 0.980 178.306 177.300 0.042 0.000 1.146 199 P CA 1.087 64.211 63.100 0.039 0.000 0.808 199 P CB 0.438 32.154 31.700 0.027 0.000 0.779 200 S N -0.736 114.989 115.700 0.041 0.000 2.561 200 S HA 0.125 4.591 4.470 -0.007 0.000 0.225 200 S C 1.446 176.075 174.600 0.049 0.000 0.977 200 S CA 0.468 58.691 58.200 0.037 0.000 0.926 200 S CB -0.386 62.832 63.200 0.030 0.000 0.769 200 S HN 0.177 nan 8.310 nan 0.000 0.533 201 L N 0.944 122.216 121.223 0.081 0.000 3.229 201 L HA 0.281 4.617 4.340 -0.007 0.000 0.286 201 L C -0.420 176.576 176.870 0.210 0.000 1.239 201 L CA 0.034 54.956 54.840 0.137 0.000 1.035 201 L CB 0.858 43.008 42.059 0.153 0.000 1.408 201 L HN 0.029 nan 8.230 nan 0.000 0.593 202 T N 0.162 114.809 114.554 0.155 0.000 2.848 202 T HA 0.418 4.764 4.350 -0.007 0.000 0.285 202 T C -0.176 174.610 174.700 0.143 0.000 0.995 202 T CA -0.325 61.886 62.100 0.185 0.000 0.970 202 T CB 2.881 71.817 68.868 0.112 0.000 0.976 202 T HN -0.289 nan 8.240 nan 0.000 0.441 203 V N 6.859 126.893 119.914 0.201 0.000 2.368 203 V HA 0.340 4.456 4.120 -0.007 0.000 0.266 203 V C -1.891 174.250 176.094 0.079 0.000 1.045 203 V CA -1.664 60.702 62.300 0.109 0.000 0.899 203 V CB 0.609 32.508 31.823 0.127 0.000 1.006 203 V HN 0.677 nan 8.190 nan 0.000 0.470 204 P HA 0.287 nan 4.420 nan 0.000 0.282 204 P C -0.524 176.762 177.300 -0.024 0.000 1.259 204 P CA -0.905 62.206 63.100 0.018 0.000 0.826 204 P CB 0.971 32.679 31.700 0.013 0.000 1.064 205 K N 0.694 121.091 120.400 -0.005 0.000 2.579 205 K HA 0.010 4.326 4.320 -0.007 0.000 0.277 205 K C 1.298 177.808 176.600 -0.150 0.000 0.985 205 K CA 1.762 58.036 56.287 -0.022 0.000 1.088 205 K CB -0.822 31.720 32.500 0.070 0.000 0.836 205 K HN 0.932 nan 8.250 nan 0.000 0.487 206 G N 2.048 110.551 108.800 -0.495 0.000 2.234 206 G HA2 -0.272 3.684 3.960 -0.007 0.000 0.235 206 G HA3 -0.272 3.684 3.960 -0.007 0.000 0.235 206 G C 0.224 174.721 174.900 -0.671 0.000 0.997 206 G CA 0.131 44.753 45.100 -0.796 0.000 0.623 206 G HN 0.538 nan 8.290 nan 0.000 0.514 210 P HA 0.299 nan 4.420 nan 0.000 0.279 210 P C -0.810 176.398 177.300 -0.154 0.000 1.239 210 P CA -0.173 62.861 63.100 -0.109 0.000 0.789 210 P CB 1.929 33.581 31.700 -0.081 0.000 0.933 211 c N 2.227 120.730 118.600 -0.163 0.000 2.985 211 c HA 0.770 5.336 4.570 -0.007 0.000 0.314 211 c C 0.089 174.087 174.090 -0.153 0.000 1.215 211 c CA -0.219 55.979 56.329 -0.218 0.000 1.414 211 c CB 1.846 44.150 42.510 -0.344 0.000 1.842 211 c HN 0.735 nan 8.230 nan 0.000 0.477 212 G N 2.151 110.856 108.800 -0.158 0.000 2.487 212 G HA2 0.579 4.535 3.960 -0.007 0.000 0.314 212 G HA3 0.579 4.535 3.960 -0.007 0.000 0.314 212 G C -0.150 174.715 174.900 -0.058 0.000 1.267 212 G CA -0.065 44.977 45.100 -0.095 0.000 0.937 212 G HN 0.991 nan 8.290 nan 0.000 0.481 213 T N 0.445 115.010 114.554 0.019 0.000 2.916 213 T HA 0.409 4.755 4.350 -0.007 0.000 0.303 213 T C 1.485 176.264 174.700 0.132 0.000 1.025 213 T CA 0.248 62.415 62.100 0.112 0.000 1.142 213 T CB 1.848 70.798 68.868 0.136 0.000 0.947 213 T HN 0.512 nan 8.240 nan 0.000 0.544 214 G N 2.261 111.208 108.800 0.246 0.000 2.508 214 G HA2 0.154 4.110 3.960 -0.007 0.000 0.212 214 G HA3 0.154 4.110 3.960 -0.007 0.000 0.212 214 G C 0.734 175.754 174.900 0.199 0.000 1.206 214 G CA 0.280 45.565 45.100 0.308 0.000 0.822 214 G HN 1.051 nan 8.290 nan 0.000 0.550 215 T N 0.155 114.820 114.554 0.185 0.000 2.901 215 T HA 0.353 4.699 4.350 -0.007 0.000 0.301 215 T C 0.205 174.955 174.700 0.084 0.000 1.012 215 T CA -0.483 61.684 62.100 0.113 0.000 1.135 215 T CB 1.996 70.920 68.868 0.093 0.000 0.936 215 T HN 0.377 nan 8.240 nan 0.000 0.539 216 E N 1.423 121.660 120.200 0.062 0.000 2.485 216 E HA 0.155 4.501 4.350 -0.007 0.000 0.266 216 E C -0.655 175.952 176.600 0.012 0.000 1.137 216 E CA -0.308 56.109 56.400 0.028 0.000 1.010 216 E CB 0.367 30.118 29.700 0.086 0.000 0.986 216 E HN 0.690 nan 8.360 nan 0.000 0.460 217 L N 2.238 123.435 121.223 -0.043 0.000 2.401 217 L HA 0.517 4.853 4.340 -0.007 0.000 0.266 217 L C -1.710 175.173 176.870 0.021 0.000 0.991 217 L CA -0.664 54.160 54.840 -0.026 0.000 0.818 217 L CB 2.059 44.081 42.059 -0.063 0.000 1.321 217 L HN 0.519 nan 8.230 nan 0.000 0.413 218 D N 2.070 122.504 120.400 0.058 0.000 2.591 218 D HA 0.117 4.753 4.640 -0.007 0.000 0.222 218 D C 0.258 176.600 176.300 0.071 0.000 1.360 218 D CA 0.015 54.082 54.000 0.111 0.000 0.967 218 D CB 2.054 42.945 40.800 0.151 0.000 1.456 218 D HN 0.681 nan 8.370 nan 0.000 0.588 219 T N 0.285 114.881 114.554 0.069 0.000 3.252 219 T HA 0.009 4.355 4.350 -0.007 0.000 0.250 219 T C 1.366 176.096 174.700 0.049 0.000 1.123 219 T CA 0.647 62.776 62.100 0.047 0.000 1.006 219 T CB -0.232 68.662 68.868 0.043 0.000 0.992 219 T HN 0.256 nan 8.240 nan 0.000 0.547 220 T N 1.667 116.257 114.554 0.060 0.000 2.720 220 T HA 0.030 4.376 4.350 -0.007 0.000 0.268 220 T C 0.703 175.412 174.700 0.015 0.000 1.037 220 T CA 0.839 62.962 62.100 0.039 0.000 1.144 220 T CB -0.124 68.766 68.868 0.037 0.000 0.864 220 T HN 0.361 nan 8.240 nan 0.000 0.444 221 V N 2.698 122.622 119.914 0.017 0.000 2.604 221 V HA 0.386 4.502 4.120 -0.007 0.000 0.305 221 V C -2.375 173.722 176.094 0.004 0.000 1.043 221 V CA -2.167 60.137 62.300 0.006 0.000 0.888 221 V CB 1.825 33.651 31.823 0.005 0.000 0.995 221 V HN 0.122 nan 8.190 nan 0.000 0.429 222 P HA 0.587 nan 4.420 nan 0.000 0.272 222 P C 0.175 177.469 177.300 -0.010 0.000 1.223 222 P CA 0.285 63.383 63.100 -0.005 0.000 0.784 222 P CB 1.078 32.776 31.700 -0.004 0.000 0.923 223 G N 0.752 109.540 108.800 -0.020 0.000 2.474 223 G HA2 0.361 4.317 3.960 -0.007 0.000 0.234 223 G HA3 0.361 4.317 3.960 -0.007 0.000 0.234 223 G C -1.776 173.097 174.900 -0.045 0.000 1.204 223 G CA -0.507 44.579 45.100 -0.024 0.000 0.939 223 G HN 0.444 nan 8.290 nan 0.000 0.491 224 Q N -0.962 118.813 119.800 -0.041 0.000 2.351 224 Q HA 0.717 5.053 4.340 -0.007 0.000 0.273 224 Q C -0.382 175.585 176.000 -0.055 0.000 1.077 224 Q CA -0.756 55.014 55.803 -0.055 0.000 0.843 224 Q CB 2.806 31.528 28.738 -0.026 0.000 1.367 224 Q HN 0.759 nan 8.270 nan 0.000 0.449 225 V N -1.294 118.570 119.914 -0.082 0.000 3.040 225 V HA 0.936 5.052 4.120 -0.007 0.000 0.312 225 V C -0.668 175.534 176.094 0.180 0.000 1.115 225 V CA -0.990 61.300 62.300 -0.017 0.000 0.998 225 V CB 1.812 33.515 31.823 -0.199 0.000 1.042 225 V HN 0.850 nan 8.190 nan 0.000 0.433 226 S N 0.451 116.355 115.700 0.339 0.000 2.599 226 S HA 0.934 5.400 4.470 -0.007 0.000 0.287 226 S C -0.443 174.497 174.600 0.567 0.000 1.105 226 S CA -0.238 58.272 58.200 0.517 0.000 0.899 226 S CB 1.634 65.046 63.200 0.353 0.000 1.100 226 S HN 2.285 nan 8.310 nan 0.000 0.482 227 c N 0.535 119.372 118.600 0.395 0.000 3.241 227 c HA 0.895 5.461 4.570 -0.007 0.000 0.312 227 c C -0.887 173.123 174.090 -0.132 0.000 1.350 227 c CA -0.893 55.472 56.329 0.060 0.000 1.415 227 c CB 0.918 43.283 42.510 -0.241 0.000 1.770 227 c HN 1.280 nan 8.230 nan 0.000 0.466 228 R N 1.349 121.610 120.500 -0.399 0.000 2.480 228 R HA 0.677 5.013 4.340 -0.007 0.000 0.306 228 R C -1.008 175.038 176.300 -0.424 0.000 0.958 228 R CA -0.393 55.307 56.100 -0.666 0.000 0.861 228 R CB 1.609 31.246 30.300 -1.105 0.000 1.171 228 R HN 0.826 nan 8.270 nan 0.000 0.445 229 V N 3.799 123.501 119.914 -0.353 0.000 2.617 229 V HA -0.071 4.045 4.120 -0.007 0.000 0.304 229 V C 1.111 177.065 176.094 -0.234 0.000 1.040 229 V CA 0.728 62.872 62.300 -0.261 0.000 1.149 229 V CB 1.393 33.092 31.823 -0.207 0.000 0.914 229 V HN 0.967 nan 8.190 nan 0.000 0.487 230 S N 2.216 117.802 115.700 -0.189 0.000 2.439 230 S HA 0.063 4.529 4.470 -0.007 0.000 0.224 230 S C 0.548 175.076 174.600 -0.120 0.000 1.029 230 S CA 0.533 58.642 58.200 -0.152 0.000 0.946 230 S CB 0.104 63.228 63.200 -0.126 0.000 0.797 230 S HN 0.815 nan 8.310 nan 0.000 0.504 231 Q N 0.866 120.599 119.800 -0.112 0.000 2.462 231 Q HA 0.304 4.640 4.340 -0.007 0.000 0.285 231 Q C -2.018 173.925 176.000 -0.094 0.000 1.035 231 Q CA -0.760 54.994 55.803 -0.083 0.000 0.799 231 Q CB 1.253 29.959 28.738 -0.053 0.000 1.452 231 Q HN 0.039 nan 8.270 nan 0.000 0.404 232 D N 0.580 120.930 120.400 -0.083 0.000 2.399 232 D HA 0.250 4.886 4.640 -0.007 0.000 0.241 232 D C -0.508 175.725 176.300 -0.111 0.000 1.133 232 D CA 0.245 54.148 54.000 -0.162 0.000 0.890 232 D CB 0.944 41.595 40.800 -0.248 0.000 1.201 232 D HN 0.238 nan 8.370 nan 0.000 0.432 233 V N 2.467 122.251 119.914 -0.216 0.000 2.487 233 V HA 0.233 4.349 4.120 -0.007 0.000 0.298 233 V C -0.597 175.347 176.094 -0.251 0.000 1.028 233 V CA -0.762 61.464 62.300 -0.123 0.000 0.860 233 V CB 0.859 32.615 31.823 -0.111 0.000 0.991 233 V HN 0.398 nan 8.190 nan 0.000 0.427 234 Y N 1.689 121.909 120.300 -0.133 0.000 2.458 234 Y HA 0.481 5.027 4.550 -0.006 0.000 0.322 234 Y C 1.339 177.169 175.900 -0.117 0.000 1.259 234 Y CA -0.287 57.732 58.100 -0.136 0.000 1.302 234 Y CB 1.438 39.834 38.460 -0.107 0.000 1.314 234 Y HN 0.748 nan 8.280 nan 0.000 0.509 235 S N 0.299 116.034 115.700 0.058 0.000 2.598 235 S HA 0.164 4.630 4.470 -0.007 0.000 0.256 235 S C 1.348 175.971 174.600 0.038 0.000 1.350 235 S CA -0.304 57.909 58.200 0.023 0.000 0.984 235 S CB 0.588 63.801 63.200 0.022 0.000 0.930 235 S HN 0.876 nan 8.310 nan 0.000 0.577 236 A N 1.013 123.852 122.820 0.031 0.000 1.997 236 A HA -0.181 4.135 4.320 -0.007 0.000 0.221 236 A C 1.594 179.186 177.584 0.012 0.000 1.172 236 A CA 1.992 54.041 52.037 0.021 0.000 0.645 236 A CB -1.190 17.825 19.000 0.025 0.000 0.813 236 A HN 0.970 nan 8.150 nan 0.000 0.454 237 D N -3.337 117.072 120.400 0.015 0.000 2.349 237 D HA 0.333 4.969 4.640 -0.007 0.000 0.214 237 D C 1.129 177.422 176.300 -0.011 0.000 1.063 237 D CA 0.849 54.850 54.000 0.002 0.000 0.847 237 D CB -0.441 40.361 40.800 0.004 0.000 0.933 237 D HN 0.829 nan 8.370 nan 0.000 0.513 238 G N 0.410 109.213 108.800 0.006 0.000 2.157 238 G HA2 -0.292 3.664 3.960 -0.007 0.000 0.248 238 G HA3 -0.292 3.664 3.960 -0.007 0.000 0.248 238 G C 0.836 175.705 174.900 -0.052 0.000 0.979 238 G CA 0.483 45.560 45.100 -0.038 0.000 0.650 238 G HN 0.408 nan 8.290 nan 0.000 0.529 239 L N -0.631 120.611 121.223 0.031 0.000 2.357 239 L HA 0.326 4.662 4.340 -0.007 0.000 0.211 239 L C 0.828 177.779 176.870 0.135 0.000 1.075 239 L CA 0.483 55.344 54.840 0.036 0.000 0.830 239 L CB 0.235 42.301 42.059 0.011 0.000 0.996 239 L HN 0.129 nan 8.230 nan 0.000 0.467 240 V N 0.285 120.294 119.914 0.158 0.000 2.555 240 V HA 0.324 4.440 4.120 -0.007 0.000 0.302 240 V C 0.027 176.066 176.094 -0.093 0.000 1.038 240 V CA -0.784 61.544 62.300 0.046 0.000 0.887 240 V CB 2.130 33.926 31.823 -0.046 0.000 0.991 240 V HN 0.146 nan 8.190 nan 0.000 0.434 241 R N 3.067 123.334 120.500 -0.388 0.000 2.248 241 R HA 0.449 4.785 4.340 -0.007 0.000 0.328 241 R C -0.016 175.889 176.300 -0.660 0.000 1.067 241 R CA -0.023 55.557 56.100 -0.866 0.000 0.924 241 R CB 0.449 30.271 30.300 -0.796 0.000 1.013 241 R HN 0.784 nan 8.270 nan 0.000 0.454 242 L N 4.480 125.311 121.223 -0.654 0.000 2.586 242 L HA 0.285 4.621 4.340 -0.007 0.000 0.204 242 L C 0.372 176.803 176.870 -0.732 0.000 1.053 242 L CA 0.070 54.441 54.840 -0.780 0.000 0.856 242 L CB 0.379 41.899 42.059 -0.897 0.000 1.192 242 L HN 0.558 nan 8.230 nan 0.000 0.484 243 I N 0.992 121.265 120.570 -0.496 0.000 2.307 243 I HA 0.147 4.313 4.170 -0.007 0.000 0.289 243 I C -0.938 175.030 176.117 -0.249 0.000 1.021 243 I CA -0.436 60.703 61.300 -0.267 0.000 1.224 243 I CB 1.187 39.100 38.000 -0.145 0.000 1.376 243 I HN -0.012 nan 8.210 nan 0.000 0.470 244 D N 6.618 126.906 120.400 -0.187 0.000 2.256 244 D HA 0.106 4.743 4.640 -0.007 0.000 0.250 244 D C 0.150 176.356 176.300 -0.157 0.000 1.093 244 D CA -0.381 53.507 54.000 -0.187 0.000 0.882 244 D CB 1.095 41.813 40.800 -0.137 0.000 1.185 244 D HN 0.310 nan 8.370 nan 0.000 0.437 245 K N 0.886 121.189 120.400 -0.162 0.000 2.530 245 K HA 0.115 4.431 4.320 -0.007 0.000 0.280 245 K C 0.979 177.486 176.600 -0.154 0.000 1.004 245 K CA 1.000 57.197 56.287 -0.151 0.000 1.071 245 K CB 0.032 32.457 32.500 -0.126 0.000 0.876 245 K HN 0.649 nan 8.250 nan 0.000 0.487 246 G N 2.108 110.784 108.800 -0.206 0.000 2.195 246 G HA2 -0.232 3.725 3.960 -0.007 0.000 0.224 246 G HA3 -0.232 3.725 3.960 -0.007 0.000 0.224 246 G C -0.072 174.656 174.900 -0.287 0.000 0.990 246 G CA 0.112 45.064 45.100 -0.247 0.000 0.639 246 G HN 0.639 nan 8.290 nan 0.000 0.514 247 S N -0.183 115.394 115.700 -0.206 0.000 2.579 247 S HA 0.454 4.920 4.470 -0.007 0.000 0.275 247 S C -0.130 174.349 174.600 -0.202 0.000 1.345 247 S CA 0.061 58.189 58.200 -0.120 0.000 1.031 247 S CB 0.597 63.767 63.200 -0.049 0.000 0.892 247 S HN 0.332 nan 8.310 nan 0.000 0.529 248 W N 1.272 122.563 121.300 -0.015 0.000 2.469 248 W HA 0.546 5.201 4.660 -0.008 0.000 0.320 248 W C -0.857 175.657 176.519 -0.008 0.000 1.086 248 W CA -0.591 56.746 57.345 -0.012 0.000 1.211 248 W CB 1.030 30.498 29.460 0.013 0.000 1.298 248 W HN 0.274 nan 8.180 nan 0.000 0.525 249 V N 3.819 123.895 119.914 0.270 0.000 2.495 249 V HA 0.307 4.423 4.120 -0.007 0.000 0.298 249 V C -0.207 176.112 176.094 0.376 0.000 1.031 249 V CA -1.014 61.400 62.300 0.189 0.000 0.871 249 V CB 1.492 33.250 31.823 -0.109 0.000 0.988 249 V HN 0.547 nan 8.190 nan 0.000 0.432 250 D N 2.820 123.437 120.400 0.362 0.000 2.248 250 D HA 0.731 5.367 4.640 -0.007 0.000 0.246 250 D C -0.146 176.373 176.300 0.365 0.000 1.027 250 D CA -0.329 53.878 54.000 0.345 0.000 0.853 250 D CB 2.905 43.809 40.800 0.174 0.000 1.243 250 D HN 0.741 nan 8.370 nan 0.000 0.462 251 G N 0.712 109.624 108.800 0.187 0.000 2.721 251 G HA2 0.534 4.490 3.960 -0.007 0.000 0.296 251 G HA3 0.534 4.490 3.960 -0.007 0.000 0.296 251 G C -1.737 173.014 174.900 -0.249 0.000 1.383 251 G CA -0.895 44.133 45.100 -0.121 0.000 0.788 251 G HN 0.693 nan 8.290 nan 0.000 0.500 252 Q N -1.143 118.464 119.800 -0.322 0.000 2.416 252 Q HA 0.715 5.051 4.340 -0.007 0.000 0.281 252 Q C -1.603 174.253 176.000 -0.239 0.000 1.067 252 Q CA -1.004 54.677 55.803 -0.203 0.000 0.809 252 Q CB 2.732 31.415 28.738 -0.093 0.000 1.418 252 Q HN 0.468 nan 8.270 nan 0.000 0.411 253 I N 1.988 122.467 120.570 -0.153 0.000 2.448 253 I HA 0.249 4.415 4.170 -0.007 0.000 0.281 253 I C 0.259 176.358 176.117 -0.031 0.000 1.027 253 I CA -0.636 60.602 61.300 -0.104 0.000 1.111 253 I CB 1.928 39.861 38.000 -0.112 0.000 1.236 253 I HN 0.951 nan 8.210 nan 0.000 0.452 254 T N 0.188 114.752 114.554 0.017 0.000 3.044 254 T HA 0.385 4.731 4.350 -0.007 0.000 0.260 254 T C 0.595 175.306 174.700 0.019 0.000 1.019 254 T CA -0.180 61.929 62.100 0.016 0.000 0.921 254 T CB 0.629 69.510 68.868 0.020 0.000 1.053 254 T HN 0.606 nan 8.240 nan 0.000 0.533 255 G N -0.606 108.214 108.800 0.033 0.000 2.949 255 G HA2 0.709 4.665 3.960 -0.007 0.000 0.285 255 G HA3 0.709 4.665 3.960 -0.007 0.000 0.285 255 G C -0.381 174.535 174.900 0.027 0.000 1.395 255 G CA -0.423 44.690 45.100 0.022 0.000 0.901 255 G HN 0.413 nan 8.290 nan 0.000 0.519 256 G N -1.361 107.452 108.800 0.022 0.000 2.971 256 G HA2 0.685 4.641 3.960 -0.007 0.000 0.235 256 G HA3 0.685 4.641 3.960 -0.007 0.000 0.235 256 G C -0.418 174.500 174.900 0.031 0.000 1.351 256 G CA -0.538 44.579 45.100 0.027 0.000 1.039 256 G HN 1.156 nan 8.290 nan 0.000 0.563 257 I N -2.788 117.801 120.570 0.033 0.000 2.750 257 I HA 0.804 4.970 4.170 -0.007 0.000 0.308 257 I C -0.654 175.476 176.117 0.023 0.000 1.016 257 I CA -1.127 60.191 61.300 0.031 0.000 1.098 257 I CB 2.324 40.345 38.000 0.036 0.000 1.279 257 I HN 0.178 nan 8.210 nan 0.000 0.454 258 K N 1.724 122.135 120.400 0.019 0.000 2.166 258 K HA 0.341 4.657 4.320 -0.007 0.000 0.245 258 K C -0.942 175.668 176.600 0.017 0.000 0.967 258 K CA -0.701 55.594 56.287 0.013 0.000 0.863 258 K CB 0.900 33.407 32.500 0.011 0.000 1.107 258 K HN 0.540 nan 8.250 nan 0.000 0.436 259 D N 0.489 120.898 120.400 0.015 0.000 2.506 259 D HA 0.044 4.680 4.640 -0.007 0.000 0.234 259 D C 1.069 177.387 176.300 0.030 0.000 1.143 259 D CA 1.713 55.729 54.000 0.027 0.000 0.871 259 D CB 0.672 41.497 40.800 0.042 0.000 1.190 259 D HN 0.759 nan 8.370 nan 0.000 0.459 260 G N 1.651 110.471 108.800 0.032 0.000 2.162 260 G HA2 -0.285 3.671 3.960 -0.007 0.000 0.260 260 G HA3 -0.285 3.671 3.960 -0.007 0.000 0.260 260 G C 0.094 175.010 174.900 0.025 0.000 0.976 260 G CA 0.190 45.307 45.100 0.029 0.000 0.655 260 G HN 0.543 nan 8.290 nan 0.000 0.533 261 Q N -1.207 118.608 119.800 0.026 0.000 2.375 261 Q HA 0.721 5.057 4.340 -0.007 0.000 0.271 261 Q C 0.239 176.256 176.000 0.028 0.000 1.074 261 Q CA -0.213 55.606 55.803 0.027 0.000 0.808 261 Q CB 2.187 30.941 28.738 0.028 0.000 1.327 261 Q HN 0.701 nan 8.270 nan 0.000 0.441 262 A N 2.265 125.102 122.820 0.029 0.000 2.624 262 A HA 0.296 4.612 4.320 -0.007 0.000 0.287 262 A C -0.148 177.455 177.584 0.030 0.000 1.087 262 A CA -0.217 51.838 52.037 0.030 0.000 0.964 262 A CB 0.291 19.308 19.000 0.028 0.000 1.231 262 A HN 0.729 nan 8.150 nan 0.000 0.551 263 R N -2.275 118.244 120.500 0.032 0.000 2.734 263 R HA 0.833 5.169 4.340 -0.007 0.000 0.271 263 R C -1.842 174.483 176.300 0.041 0.000 1.021 263 R CA -0.720 55.400 56.100 0.032 0.000 0.893 263 R CB 1.737 32.057 30.300 0.033 0.000 1.244 263 R HN 0.198 nan 8.270 nan 0.000 0.464 264 V N 1.778 121.714 119.914 0.038 0.000 2.841 264 V HA 0.481 4.597 4.120 -0.007 0.000 0.310 264 V C -1.149 174.980 176.094 0.058 0.000 1.090 264 V CA -0.983 61.350 62.300 0.055 0.000 0.930 264 V CB 1.877 33.719 31.823 0.032 0.000 1.014 264 V HN 0.697 nan 8.190 nan 0.000 0.425 265 F N 6.457 126.389 119.950 -0.030 0.000 2.572 265 F HA 0.507 5.030 4.527 -0.008 0.000 0.370 265 F C -0.227 175.523 175.800 -0.084 0.000 1.103 265 F CA 0.594 58.569 58.000 -0.041 0.000 1.286 265 F CB 0.758 39.735 39.000 -0.038 0.000 1.105 265 F HN 0.296 nan 8.300 nan 0.000 0.583 266 V N 7.804 127.142 119.914 -0.959 0.000 2.569 266 V HA 0.268 4.384 4.120 -0.007 0.000 0.301 266 V C -1.085 174.392 176.094 -1.030 0.000 1.044 266 V CA -0.927 60.896 62.300 -0.796 0.000 0.874 266 V CB 1.511 32.961 31.823 -0.622 0.000 1.002 266 V HN 0.695 nan 8.190 nan 0.000 0.424 267 L N 5.279 126.069 121.223 -0.721 0.000 2.255 267 L HA 0.596 4.932 4.340 -0.007 0.000 0.289 267 L C -0.982 175.688 176.870 -0.333 0.000 1.046 267 L CA -0.241 54.357 54.840 -0.402 0.000 0.816 267 L CB 0.541 42.570 42.059 -0.050 0.000 1.197 267 L HN 0.646 nan 8.230 nan 0.000 0.427 268 W N 4.997 126.257 121.300 -0.066 0.000 2.322 268 W HA 0.335 4.990 4.660 -0.009 0.000 0.307 268 W C 1.128 177.657 176.519 0.016 0.000 1.220 268 W CA -0.247 57.089 57.345 -0.014 0.000 1.210 268 W CB 1.290 30.747 29.460 -0.006 0.000 1.223 268 W HN 0.680 nan 8.180 nan 0.000 0.511 269 E N 2.118 122.486 120.200 0.279 0.000 2.075 269 E HA 0.086 4.432 4.350 -0.007 0.000 0.193 269 E C 0.396 177.089 176.600 0.154 0.000 0.950 269 E CA 0.230 56.731 56.400 0.168 0.000 0.859 269 E CB 0.324 30.090 29.700 0.111 0.000 0.846 269 E HN 0.362 nan 8.360 nan 0.000 0.467 270 R N 0.590 121.186 120.500 0.160 0.000 2.686 270 R HA 0.432 4.769 4.340 -0.007 0.000 0.286 270 R C -1.181 175.199 176.300 0.133 0.000 0.969 270 R CA -0.512 55.660 56.100 0.119 0.000 0.898 270 R CB 1.198 31.551 30.300 0.089 0.000 1.183 270 R HN 0.083 nan 8.270 nan 0.000 0.456 271 I N 3.483 124.118 120.570 0.107 0.000 2.392 271 I HA 0.403 4.569 4.170 -0.007 0.000 0.295 271 I C 0.038 176.226 176.117 0.118 0.000 0.985 271 I CA -0.676 60.689 61.300 0.108 0.000 1.221 271 I CB 1.605 39.667 38.000 0.104 0.000 1.366 271 I HN 0.481 nan 8.210 nan 0.000 0.467 272 R N 5.418 126.003 120.500 0.140 0.000 2.502 272 R HA 0.257 4.593 4.340 -0.007 0.000 0.300 272 R C -0.949 175.439 176.300 0.147 0.000 0.984 272 R CA -0.657 55.525 56.100 0.137 0.000 0.882 272 R CB 1.232 31.616 30.300 0.140 0.000 1.180 272 R HN 0.627 nan 8.270 nan 0.000 0.444 273 N N 3.243 122.017 118.700 0.123 0.000 2.408 273 N HA -0.028 4.709 4.740 -0.007 0.000 0.257 273 N C -0.199 175.377 175.510 0.109 0.000 1.064 273 N CA -0.050 53.063 53.050 0.106 0.000 0.952 273 N CB 1.416 39.973 38.487 0.116 0.000 1.093 273 N HN 0.686 nan 8.380 nan 0.000 0.490 274 D N 2.565 123.037 120.400 0.120 0.000 2.349 274 D HA -0.073 4.563 4.640 -0.007 0.000 0.215 274 D C 0.944 177.295 176.300 0.085 0.000 1.016 274 D CA 0.840 54.915 54.000 0.126 0.000 0.870 274 D CB 0.087 41.006 40.800 0.198 0.000 0.917 274 D HN 0.558 nan 8.370 nan 0.000 0.524 275 Q N -0.575 119.265 119.800 0.066 0.000 2.187 275 Q HA -0.048 4.288 4.340 -0.007 0.000 0.199 275 Q C 0.892 176.925 176.000 0.055 0.000 0.957 275 Q CA 1.297 57.130 55.803 0.050 0.000 0.857 275 Q CB 0.261 29.018 28.738 0.032 0.000 0.929 275 Q HN 0.224 nan 8.270 nan 0.000 0.453 276 D N -2.311 118.131 120.400 0.069 0.000 2.461 276 D HA 0.103 4.739 4.640 -0.007 0.000 0.266 276 D C 0.911 177.249 176.300 0.064 0.000 1.085 276 D CA 1.030 55.078 54.000 0.080 0.000 0.887 276 D CB 0.893 41.768 40.800 0.124 0.000 1.309 276 D HN 0.243 nan 8.370 nan 0.000 0.498 277 G N 0.254 109.092 108.800 0.063 0.000 2.199 277 G HA2 -0.254 3.702 3.960 -0.007 0.000 0.254 277 G HA3 -0.254 3.702 3.960 -0.007 0.000 0.254 277 G C 0.491 175.414 174.900 0.038 0.000 0.982 277 G CA 0.560 45.687 45.100 0.046 0.000 0.632 277 G HN 0.343 nan 8.290 nan 0.000 0.529 278 T N 1.982 116.570 114.554 0.056 0.000 2.902 278 T HA 0.484 4.830 4.350 -0.007 0.000 0.301 278 T C 0.661 175.405 174.700 0.073 0.000 1.012 278 T CA 0.985 63.113 62.100 0.047 0.000 1.151 278 T CB 0.836 69.775 68.868 0.119 0.000 0.946 278 T HN 1.002 nan 8.240 nan 0.000 0.542 279 I N 0.143 120.727 120.570 0.023 0.000 2.647 279 I HA 0.877 5.043 4.170 -0.007 0.000 0.295 279 I C -0.895 175.196 176.117 -0.043 0.000 1.078 279 I CA -1.358 59.954 61.300 0.021 0.000 1.048 279 I CB 2.097 40.102 38.000 0.009 0.000 1.239 279 I HN 0.383 nan 8.210 nan 0.000 0.421 280 V N 4.136 124.034 119.914 -0.027 0.000 2.808 280 V HA 0.469 4.585 4.120 -0.007 0.000 0.308 280 V C -1.220 174.862 176.094 -0.020 0.000 1.099 280 V CA -0.439 61.803 62.300 -0.097 0.000 0.920 280 V CB 2.369 34.045 31.823 -0.246 0.000 1.014 280 V HN 0.814 nan 8.190 nan 0.000 0.425 281 N N 5.730 124.416 118.700 -0.025 0.000 2.439 281 N HA 0.297 5.033 4.740 -0.007 0.000 0.243 281 N C 1.041 176.568 175.510 0.029 0.000 1.088 281 N CA 0.008 53.069 53.050 0.017 0.000 0.940 281 N CB 1.104 39.599 38.487 0.013 0.000 1.180 281 N HN 0.824 nan 8.380 nan 0.000 0.505 282 I N -1.859 118.750 120.570 0.065 0.000 2.876 282 I HA 0.052 4.218 4.170 -0.007 0.000 0.264 282 I C -0.512 175.667 176.117 0.104 0.000 1.204 282 I CA 0.077 61.426 61.300 0.082 0.000 1.485 282 I CB -0.102 37.957 38.000 0.099 0.000 1.103 282 I HN 0.031 nan 8.210 nan 0.000 0.446 283 D N 2.973 123.441 120.400 0.113 0.000 2.894 283 D HA -0.158 4.478 4.640 -0.007 0.000 0.216 283 D C -0.225 176.163 176.300 0.147 0.000 1.245 283 D CA 0.874 54.946 54.000 0.121 0.000 0.728 283 D CB -0.735 40.120 40.800 0.092 0.000 0.924 283 D HN 0.469 nan 8.370 nan 0.000 0.395 284 S N -0.647 115.163 115.700 0.184 0.000 2.599 284 S HA 0.807 5.273 4.470 -0.007 0.000 0.294 284 S C -0.074 174.649 174.600 0.206 0.000 1.094 284 S CA -0.495 57.829 58.200 0.207 0.000 0.931 284 S CB 2.208 65.536 63.200 0.212 0.000 1.093 284 S HN 0.411 nan 8.310 nan 0.000 0.488 285 A N 1.144 124.071 122.820 0.179 0.000 2.331 285 A HA 0.698 5.014 4.320 -0.007 0.000 0.283 285 A C 0.622 178.306 177.584 0.166 0.000 1.142 285 A CA -0.327 51.726 52.037 0.028 0.000 0.812 285 A CB -0.077 18.947 19.000 0.039 0.000 1.074 285 A HN 0.888 nan 8.150 nan 0.000 0.497 286 G N 0.910 109.796 108.800 0.145 0.000 2.527 286 G HA2 0.503 4.459 3.960 -0.007 0.000 0.248 286 G HA3 0.503 4.459 3.960 -0.007 0.000 0.248 286 G C 0.197 175.195 174.900 0.162 0.000 1.231 286 G CA 0.585 45.903 45.100 0.363 0.000 0.838 286 G HN 1.334 nan 8.290 nan 0.000 0.570 287 T N -1.137 113.519 114.554 0.170 0.000 2.865 287 T HA 0.430 4.777 4.350 -0.007 0.000 0.294 287 T C 0.101 174.855 174.700 0.091 0.000 1.119 287 T CA -1.057 61.110 62.100 0.112 0.000 1.007 287 T CB 1.350 70.295 68.868 0.128 0.000 1.225 287 T HN 0.390 nan 8.240 nan 0.000 0.515 288 N N 0.895 119.635 118.700 0.067 0.000 2.142 288 N HA -0.031 4.705 4.740 -0.007 0.000 0.235 288 N C 1.511 177.048 175.510 0.045 0.000 1.248 288 N CA 0.570 53.650 53.050 0.050 0.000 0.855 288 N CB 0.058 38.573 38.487 0.047 0.000 1.079 288 N HN 0.680 nan 8.380 nan 0.000 0.454 289 S N 0.394 116.111 115.700 0.028 0.000 2.420 289 S HA -0.107 4.359 4.470 -0.007 0.000 0.237 289 S C 1.588 176.204 174.600 0.027 0.000 1.023 289 S CA 0.879 59.090 58.200 0.019 0.000 0.991 289 S CB -0.045 63.160 63.200 0.009 0.000 0.792 289 S HN 0.443 nan 8.310 nan 0.000 0.488 290 L N -0.136 121.108 121.223 0.036 0.000 2.640 290 L HA 0.286 4.622 4.340 -0.007 0.000 0.230 290 L C 1.620 178.529 176.870 0.065 0.000 1.123 290 L CA 0.369 55.234 54.840 0.041 0.000 0.900 290 L CB 0.136 42.215 42.059 0.033 0.000 1.146 290 L HN 0.491 nan 8.230 nan 0.000 0.484 291 G N -0.059 108.790 108.800 0.082 0.000 2.176 291 G HA2 -0.282 3.674 3.960 -0.007 0.000 0.232 291 G HA3 -0.282 3.674 3.960 -0.007 0.000 0.232 291 G C 0.416 175.377 174.900 0.102 0.000 0.986 291 G CA 0.304 45.484 45.100 0.133 0.000 0.643 291 G HN 0.426 nan 8.290 nan 0.000 0.522 292 S N 0.143 115.881 115.700 0.063 0.000 2.614 292 S HA 0.765 5.231 4.470 -0.007 0.000 0.265 292 S C 0.678 175.300 174.600 0.037 0.000 1.303 292 S CA 0.583 58.805 58.200 0.037 0.000 1.000 292 S CB 1.783 65.002 63.200 0.031 0.000 0.935 292 S HN 1.918 nan 8.310 nan 0.000 0.551 293 A N 1.135 123.969 122.820 0.023 0.000 2.401 293 A HA 0.673 4.989 4.320 -0.007 0.000 0.259 293 A C 1.036 178.650 177.584 0.050 0.000 1.103 293 A CA 0.141 52.198 52.037 0.035 0.000 0.789 293 A CB -1.048 17.974 19.000 0.037 0.000 1.035 293 A HN 2.478 nan 8.150 nan 0.000 0.491 294 G N 0.570 109.394 108.800 0.040 0.000 2.705 294 G HA2 -0.049 3.907 3.960 -0.007 0.000 0.686 294 G HA3 -0.049 3.907 3.960 -0.007 0.000 0.686 294 G C -0.536 174.381 174.900 0.028 0.000 1.285 294 G CA -0.385 44.729 45.100 0.024 0.000 0.800 294 G HN 1.019 nan 8.290 nan 0.000 0.611 295 I N 2.699 123.278 120.570 0.015 0.000 2.325 295 I HA 0.248 4.414 4.170 -0.007 0.000 0.291 295 I C -1.781 174.348 176.117 0.020 0.000 1.019 295 I CA -1.917 59.401 61.300 0.030 0.000 1.302 295 I CB 1.706 39.724 38.000 0.031 0.000 1.401 295 I HN 0.204 nan 8.210 nan 0.000 0.485 296 P HA 0.227 nan 4.420 nan 0.000 0.272 296 P C -0.086 177.217 177.300 0.005 0.000 1.223 296 P CA -0.081 63.029 63.100 0.018 0.000 0.784 296 P CB 0.963 32.675 31.700 0.020 0.000 0.923 297 G N 0.657 109.464 108.800 0.012 0.000 2.749 297 G HA2 0.397 4.353 3.960 -0.007 0.000 0.300 297 G HA3 0.397 4.353 3.960 -0.007 0.000 0.300 297 G C -1.745 173.182 174.900 0.046 0.000 1.352 297 G CA -0.591 44.513 45.100 0.007 0.000 0.789 297 G HN 0.398 nan 8.290 nan 0.000 0.509 298 Q N -0.171 119.686 119.800 0.095 0.000 2.290 298 Q HA 0.535 4.871 4.340 -0.007 0.000 0.259 298 Q C -0.638 175.420 176.000 0.096 0.000 0.941 298 Q CA -0.610 55.263 55.803 0.118 0.000 0.912 298 Q CB 2.700 31.561 28.738 0.205 0.000 1.244 298 Q HN 0.254 nan 8.270 nan 0.000 0.441 299 V N 2.558 122.501 119.914 0.048 0.000 2.498 299 V HA 0.091 4.207 4.120 -0.007 0.000 0.279 299 V C -0.182 175.891 176.094 -0.034 0.000 1.048 299 V CA -0.266 62.044 62.300 0.016 0.000 0.967 299 V CB 1.360 33.189 31.823 0.009 0.000 0.988 299 V HN 0.691 nan 8.190 nan 0.000 0.473 300 D N 3.972 124.313 120.400 -0.098 0.000 2.441 300 D HA 0.468 5.104 4.640 -0.007 0.000 0.231 300 D C 0.645 176.705 176.300 -0.399 0.000 1.073 300 D CA -0.304 53.534 54.000 -0.270 0.000 0.850 300 D CB 1.919 42.503 40.800 -0.361 0.000 1.062 300 D HN 0.526 nan 8.370 nan 0.000 0.524 301 A N 3.757 126.436 122.820 -0.235 0.000 2.168 301 A HA 0.058 4.374 4.320 -0.007 0.000 0.215 301 A C 0.545 178.074 177.584 -0.092 0.000 1.152 301 A CA 0.771 52.735 52.037 -0.122 0.000 0.716 301 A CB -0.859 18.130 19.000 -0.018 0.000 0.794 301 A HN 0.910 nan 8.150 nan 0.000 0.465 305 E N 1.608 121.738 120.200 -0.117 0.000 2.130 305 E HA -0.184 4.162 4.350 -0.007 0.000 0.196 305 E C 1.747 178.226 176.600 -0.201 0.000 0.998 305 E CA 2.038 58.282 56.400 -0.259 0.000 0.806 305 E CB -0.374 29.270 29.700 -0.092 0.000 0.738 305 E HN 0.202 nan 8.360 nan 0.000 0.459 306 R N -0.501 119.953 120.500 -0.076 0.000 2.276 306 R HA 0.035 4.371 4.340 -0.007 0.000 0.203 306 R C 0.910 177.242 176.300 0.054 0.000 1.017 306 R CA 0.412 56.486 56.100 -0.044 0.000 1.010 306 R CB 0.195 30.411 30.300 -0.140 0.000 0.900 306 R HN 0.082 nan 8.270 nan 0.000 0.469 307 L N -0.454 120.750 121.223 -0.033 0.000 2.717 307 L HA 0.132 4.468 4.340 -0.007 0.000 0.239 307 L C 2.047 178.786 176.870 -0.219 0.000 1.086 307 L CA 0.787 55.612 54.840 -0.025 0.000 0.897 307 L CB -0.074 42.042 42.059 0.094 0.000 1.214 307 L HN 0.031 nan 8.230 nan 0.000 0.508 308 R N -0.539 119.622 120.500 -0.564 0.000 2.120 308 R HA -0.058 4.278 4.340 -0.007 0.000 0.234 308 R C 1.897 177.965 176.300 -0.387 0.000 1.123 308 R CA 1.510 57.099 56.100 -0.851 0.000 0.975 308 R CB -1.064 28.265 30.300 -1.618 0.000 0.866 308 R HN 0.213 nan 8.270 nan 0.000 0.446 309 G N 1.247 109.889 108.800 -0.264 0.000 2.552 309 G HA2 -0.291 3.666 3.960 -0.007 0.000 0.216 309 G HA3 -0.291 3.666 3.960 -0.007 0.000 0.216 309 G C 1.741 176.571 174.900 -0.116 0.000 1.240 309 G CA 1.291 46.306 45.100 -0.143 0.000 0.796 309 G HN 0.489 nan 8.290 nan 0.000 0.568 310 A N 0.556 123.319 122.820 -0.096 0.000 1.903 310 A HA 0.008 4.324 4.320 -0.007 0.000 0.219 310 A C 1.677 179.195 177.584 -0.110 0.000 1.191 310 A CA 0.963 52.952 52.037 -0.080 0.000 0.638 310 A CB -0.506 18.463 19.000 -0.051 0.000 0.823 310 A HN 0.415 nan 8.150 nan 0.000 0.451 314 S N 2.500 118.033 115.700 -0.278 0.000 2.400 314 S HA -0.123 4.343 4.470 -0.007 0.000 0.232 314 S C 1.925 176.400 174.600 -0.209 0.000 1.025 314 S CA 1.142 59.242 58.200 -0.167 0.000 0.993 314 S CB -0.579 62.559 63.200 -0.103 0.000 0.808 314 S HN 0.407 nan 8.310 nan 0.000 0.478 315 L N -0.177 120.833 121.223 -0.355 0.000 2.129 315 L HA -0.116 4.220 4.340 -0.007 0.000 0.212 315 L C 2.431 179.207 176.870 -0.156 0.000 1.087 315 L CA 1.718 56.398 54.840 -0.267 0.000 0.757 315 L CB -0.808 41.088 42.059 -0.271 0.000 0.896 315 L HN 0.347 nan 8.230 nan 0.000 0.434 316 F N 0.170 120.132 119.950 0.020 0.000 2.022 316 F HA -0.203 4.320 4.527 -0.007 0.000 0.293 316 F C 3.002 178.809 175.800 0.012 0.000 1.142 316 F CA 1.048 59.057 58.000 0.015 0.000 1.177 316 F CB -1.773 37.234 39.000 0.012 0.000 0.982 316 F HN 0.128 nan 8.300 nan 0.000 0.473 317 S N 0.359 116.150 115.700 0.150 0.000 2.399 317 S HA -0.324 4.142 4.470 -0.007 0.000 0.235 317 S C 1.680 176.312 174.600 0.052 0.000 1.063 317 S CA 2.158 60.407 58.200 0.082 0.000 1.070 317 S CB -0.993 62.231 63.200 0.040 0.000 0.904 317 S HN 0.400 nan 8.310 nan 0.000 0.456 318 D N 1.769 122.187 120.400 0.029 0.000 2.077 318 D HA -0.030 4.606 4.640 -0.007 0.000 0.196 318 D C 2.310 178.636 176.300 0.043 0.000 0.986 318 D CA 2.187 56.200 54.000 0.023 0.000 0.829 318 D CB -1.128 39.673 40.800 0.002 0.000 0.983 318 D HN 0.774 nan 8.370 nan 0.000 0.453 319 T N -0.664 113.930 114.554 0.067 0.000 3.219 319 T HA -0.000 4.346 4.350 -0.007 0.000 0.264 319 T C 1.170 175.916 174.700 0.076 0.000 1.178 319 T CA 0.088 62.234 62.100 0.078 0.000 1.057 319 T CB -0.589 68.345 68.868 0.111 0.000 0.919 319 T HN 0.001 nan 8.240 nan 0.000 0.545 343 Q N 0.272 120.071 119.800 -0.002 0.000 2.226 343 Q HA 0.325 4.661 4.340 -0.007 0.000 0.204 343 Q C 2.497 178.497 176.000 -0.001 0.000 0.975 343 Q CA 2.074 57.877 55.803 -0.000 0.000 0.866 343 Q CB -0.417 28.323 28.738 0.003 0.000 0.915 343 Q HN 0.889 nan 8.270 nan 0.000 0.440 344 L N 0.030 121.252 121.223 -0.002 0.000 2.023 344 L HA 0.246 4.583 4.340 -0.007 0.000 0.205 344 L C 2.769 179.633 176.870 -0.010 0.000 1.073 344 L CA 2.180 57.018 54.840 -0.003 0.000 0.745 344 L CB -0.959 41.097 42.059 -0.004 0.000 0.900 344 L HN 0.345 nan 8.230 nan 0.000 0.435 345 A N -0.936 121.875 122.820 -0.015 0.000 1.917 345 A HA -0.235 4.081 4.320 -0.007 0.000 0.219 345 A C 2.352 179.924 177.584 -0.020 0.000 1.182 345 A CA 2.331 54.354 52.037 -0.023 0.000 0.633 345 A CB -1.099 17.885 19.000 -0.026 0.000 0.819 345 A HN 0.588 nan 8.150 nan 0.000 0.448 346 S N -0.791 114.901 115.700 -0.013 0.000 2.406 346 S HA -0.084 4.382 4.470 -0.007 0.000 0.228 346 S C 1.902 176.502 174.600 -0.000 0.000 1.020 346 S CA 1.288 59.484 58.200 -0.008 0.000 0.965 346 S CB -0.198 62.999 63.200 -0.005 0.000 0.798 346 S HN 0.603 nan 8.310 nan 0.000 0.488 347 E N 1.969 122.169 120.200 0.001 0.000 2.107 347 E HA 0.085 4.431 4.350 -0.007 0.000 0.191 347 E C 2.093 178.700 176.600 0.011 0.000 0.982 347 E CA 1.034 57.438 56.400 0.006 0.000 0.809 347 E CB -0.574 29.128 29.700 0.004 0.000 0.756 347 E HN 0.383 nan 8.360 nan 0.000 0.459 348 A N 0.645 123.467 122.820 0.004 0.000 1.859 348 A HA -0.223 4.093 4.320 -0.007 0.000 0.217 348 A C 2.216 179.828 177.584 0.047 0.000 1.198 348 A CA 1.786 53.829 52.037 0.011 0.000 0.629 348 A CB -1.076 17.916 19.000 -0.013 0.000 0.830 348 A HN 0.340 nan 8.150 nan 0.000 0.446 349 L N -0.127 121.109 121.223 0.021 0.000 2.043 349 L HA -0.236 4.100 4.340 -0.007 0.000 0.212 349 L C 3.113 180.051 176.870 0.114 0.000 1.075 349 L CA 2.878 57.743 54.840 0.043 0.000 0.752 349 L CB -0.954 41.097 42.059 -0.013 0.000 0.891 349 L HN 0.540 nan 8.230 nan 0.000 0.432 350 R N -1.158 119.380 120.500 0.064 0.000 2.083 350 R HA -0.179 4.157 4.340 -0.007 0.000 0.237 350 R C 2.500 178.835 176.300 0.059 0.000 1.137 350 R CA 1.975 58.107 56.100 0.053 0.000 0.951 350 R CB -1.916 28.400 30.300 0.027 0.000 0.851 350 R HN 0.542 nan 8.270 nan 0.000 0.434 351 S N -1.279 114.455 115.700 0.057 0.000 2.383 351 S HA -0.045 4.421 4.470 -0.007 0.000 0.227 351 S C 1.088 175.718 174.600 0.050 0.000 1.026 351 S CA 0.650 58.871 58.200 0.035 0.000 0.981 351 S CB -0.483 62.728 63.200 0.019 0.000 0.818 351 S HN 0.651 nan 8.310 nan 0.000 0.472 355 I N 2.954 123.457 120.570 -0.112 0.000 2.378 355 I HA 0.777 4.943 4.170 -0.007 0.000 0.291 355 I C -2.994 173.062 176.117 -0.102 0.000 0.992 355 I CA -2.171 59.062 61.300 -0.111 0.000 1.154 355 I CB 2.087 40.011 38.000 -0.126 0.000 1.315 355 I HN -0.101 nan 8.210 nan 0.000 0.448 356 P HA 0.455 nan 4.420 nan 0.000 0.279 356 P C -2.769 174.572 177.300 0.068 0.000 1.252 356 P CA -1.770 61.320 63.100 -0.016 0.000 0.811 356 P CB 0.373 32.072 31.700 -0.002 0.000 1.035 357 P HA 0.116 nan 4.420 nan 0.000 0.273 357 P C -0.377 177.000 177.300 0.129 0.000 1.250 357 P CA 0.298 63.456 63.100 0.097 0.000 0.793 357 P CB 0.197 31.909 31.700 0.019 0.000 1.011 358 T N -1.946 112.687 114.554 0.131 0.000 2.906 358 T HA 0.625 4.971 4.350 -0.007 0.000 0.295 358 T C -0.843 173.912 174.700 0.091 0.000 1.061 358 T CA -0.851 61.335 62.100 0.143 0.000 1.000 358 T CB 1.215 70.234 68.868 0.251 0.000 1.103 358 T HN 0.250 nan 8.240 nan 0.000 0.486 359 L N 2.432 123.712 121.223 0.095 0.000 2.329 359 L HA 0.757 5.093 4.340 -0.007 0.000 0.279 359 L C -1.258 175.699 176.870 0.145 0.000 1.014 359 L CA -0.910 53.987 54.840 0.094 0.000 0.814 359 L CB 1.548 43.642 42.059 0.058 0.000 1.257 359 L HN 0.857 nan 8.230 nan 0.000 0.424 360 Y N 3.437 123.750 120.300 0.021 0.000 2.524 360 Y HA 0.694 5.240 4.550 -0.006 0.000 0.344 360 Y C -1.486 174.430 175.900 0.026 0.000 1.012 360 Y CA -0.713 57.402 58.100 0.025 0.000 1.068 360 Y CB 1.802 40.277 38.460 0.024 0.000 1.249 360 Y HN 0.693 nan 8.280 nan 0.000 0.468 361 D N 3.781 123.673 120.400 -0.846 0.000 2.970 361 D HA 0.156 4.792 4.640 -0.007 0.000 0.230 361 D C -1.413 174.328 176.300 -0.932 0.000 1.276 361 D CA -0.490 53.049 54.000 -0.767 0.000 0.910 361 D CB 1.503 42.135 40.800 -0.281 0.000 1.590 361 D HN 0.719 nan 8.370 nan 0.000 0.551 362 Q N 2.468 121.800 119.800 -0.780 0.000 2.354 362 Q HA -0.010 4.326 4.340 -0.007 0.000 0.310 362 Q C 0.258 176.186 176.000 -0.120 0.000 1.104 362 Q CA -0.291 55.346 55.803 -0.277 0.000 0.968 362 Q CB 0.448 29.172 28.738 -0.023 0.000 1.251 362 Q HN 0.503 nan 8.270 nan 0.000 0.411 363 Q N 1.106 120.901 119.800 -0.010 0.000 2.414 363 Q HA 0.085 4.421 4.340 -0.007 0.000 0.288 363 Q C 0.643 176.660 176.000 0.029 0.000 1.086 363 Q CA 0.944 56.766 55.803 0.032 0.000 0.943 363 Q CB 0.081 28.858 28.738 0.066 0.000 1.282 363 Q HN 1.161 nan 8.270 nan 0.000 0.438 364 G N 1.550 110.374 108.800 0.040 0.000 2.160 364 G HA2 -0.274 3.682 3.960 -0.007 0.000 0.251 364 G HA3 -0.274 3.682 3.960 -0.007 0.000 0.251 364 G C -0.237 174.668 174.900 0.008 0.000 1.008 364 G CA 0.284 45.399 45.100 0.025 0.000 0.724 364 G HN 0.862 nan 8.290 nan 0.000 0.514 365 D N 0.472 120.876 120.400 0.006 0.000 2.362 365 D HA 0.572 5.208 4.640 -0.007 0.000 0.242 365 D C 0.679 176.976 176.300 -0.005 0.000 1.132 365 D CA 0.689 54.688 54.000 -0.003 0.000 0.907 365 D CB 0.914 41.708 40.800 -0.010 0.000 1.195 365 D HN 0.770 nan 8.370 nan 0.000 0.429 366 A N 2.576 125.391 122.820 -0.009 0.000 2.269 366 A HA 0.570 4.886 4.320 -0.007 0.000 0.302 366 A C -0.522 177.057 177.584 -0.008 0.000 1.266 366 A CA -0.415 51.611 52.037 -0.018 0.000 0.894 366 A CB 0.573 19.562 19.000 -0.019 0.000 1.147 366 A HN 0.352 nan 8.150 nan 0.000 0.537 367 V N 1.415 121.319 119.914 -0.017 0.000 3.202 367 V HA 0.790 4.906 4.120 -0.007 0.000 0.306 367 V C -0.019 176.059 176.094 -0.026 0.000 1.283 367 V CA -0.283 62.022 62.300 0.007 0.000 1.065 367 V CB 2.674 34.528 31.823 0.051 0.000 1.079 367 V HN 0.986 nan 8.190 nan 0.000 0.448 368 S N 0.460 116.162 115.700 0.004 0.000 2.685 368 S HA 0.804 5.270 4.470 -0.007 0.000 0.282 368 S C -1.639 172.954 174.600 -0.012 0.000 1.159 368 S CA -0.515 57.666 58.200 -0.031 0.000 0.833 368 S CB 1.638 64.839 63.200 0.002 0.000 1.151 368 S HN 0.482 nan 8.310 nan 0.000 0.485 369 I N 2.148 122.690 120.570 -0.047 0.000 2.447 369 I HA 0.385 4.551 4.170 -0.007 0.000 0.287 369 I C -1.183 174.992 176.117 0.096 0.000 1.023 369 I CA -0.497 60.812 61.300 0.015 0.000 1.083 369 I CB 1.621 39.531 38.000 -0.151 0.000 1.245 369 I HN 0.554 nan 8.210 nan 0.000 0.434 370 F N 7.332 127.306 119.950 0.039 0.000 2.438 370 F HA 0.336 4.859 4.527 -0.007 0.000 0.360 370 F C 0.272 176.103 175.800 0.052 0.000 1.118 370 F CA -0.415 57.609 58.000 0.041 0.000 1.164 370 F CB 0.736 39.768 39.000 0.053 0.000 1.131 370 F HN 0.110 nan 8.300 nan 0.000 0.527 371 V N 8.174 127.992 119.914 -0.160 0.000 2.458 371 V HA 0.000 4.116 4.120 -0.007 0.000 0.287 371 V C 1.088 177.250 176.094 0.113 0.000 1.009 371 V CA 0.860 63.143 62.300 -0.028 0.000 1.091 371 V CB 0.186 31.952 31.823 -0.096 0.000 0.960 371 V HN 1.001 nan 8.190 nan 0.000 0.476 372 A N 6.363 129.328 122.820 0.242 0.000 2.072 372 A HA 0.151 4.467 4.320 -0.007 0.000 0.216 372 A C 0.974 178.668 177.584 0.183 0.000 1.156 372 A CA 0.506 52.720 52.037 0.294 0.000 0.701 372 A CB 0.071 19.218 19.000 0.245 0.000 0.816 372 A HN 0.863 nan 8.150 nan 0.000 0.458 373 R N -0.650 119.923 120.500 0.121 0.000 2.707 373 R HA 0.429 4.765 4.340 -0.007 0.000 0.272 373 R C -2.071 174.267 176.300 0.064 0.000 1.011 373 R CA -0.969 55.182 56.100 0.086 0.000 0.893 373 R CB 0.615 30.959 30.300 0.073 0.000 1.233 373 R HN -0.096 nan 8.270 nan 0.000 0.464 374 D N 2.370 122.802 120.400 0.053 0.000 2.493 374 D HA 0.117 4.753 4.640 -0.007 0.000 0.240 374 D C -0.274 176.052 176.300 0.044 0.000 1.142 374 D CA 0.441 54.471 54.000 0.050 0.000 0.872 374 D CB 0.789 41.616 40.800 0.044 0.000 1.173 374 D HN 0.318 nan 8.370 nan 0.000 0.467 375 L N 2.617 123.884 121.223 0.073 0.000 2.294 375 L HA 0.234 4.570 4.340 -0.007 0.000 0.283 375 L C 0.238 177.152 176.870 0.073 0.000 1.015 375 L CA -0.859 54.007 54.840 0.044 0.000 0.831 375 L CB 1.341 43.486 42.059 0.142 0.000 1.217 375 L HN 0.147 nan 8.230 nan 0.000 0.420 376 D N 2.619 122.980 120.400 -0.064 0.000 2.313 376 D HA 0.196 4.832 4.640 -0.007 0.000 0.239 376 D C 0.120 176.335 176.300 -0.142 0.000 1.142 376 D CA -0.141 53.852 54.000 -0.010 0.000 0.847 376 D CB 0.982 41.765 40.800 -0.028 0.000 1.082 376 D HN 0.285 nan 8.370 nan 0.000 0.480 377 F N 1.648 121.619 119.950 0.035 0.000 2.727 377 F HA 0.062 4.590 4.527 0.000 0.000 0.302 377 F C 2.439 178.253 175.800 0.024 0.000 1.097 377 F CA -0.306 57.717 58.000 0.039 0.000 1.330 377 F CB 0.320 39.413 39.000 0.154 0.000 1.084 377 F HN 0.295 nan 8.300 nan 0.000 0.578 378 S N 0.384 116.165 115.700 0.135 0.000 2.400 378 S HA -0.241 4.225 4.470 -0.007 0.000 0.234 378 S C 2.356 176.980 174.600 0.040 0.000 1.049 378 S CA 1.673 59.924 58.200 0.084 0.000 1.039 378 S CB -0.682 62.547 63.200 0.047 0.000 0.856 378 S HN 0.562 nan 8.310 nan 0.000 0.465 379 G N -0.818 107.977 108.800 -0.008 0.000 2.985 379 G HA2 0.194 4.150 3.960 -0.007 0.000 0.209 379 G HA3 0.194 4.150 3.960 -0.007 0.000 0.209 379 G C 0.960 175.816 174.900 -0.072 0.000 1.165 379 G CA 0.337 45.414 45.100 -0.037 0.000 0.776 379 G HN 0.445 nan 8.290 nan 0.000 0.541 380 V N -1.305 118.548 119.914 -0.102 0.000 3.137 380 V HA 0.346 4.463 4.120 -0.007 0.000 0.236 380 V C -0.045 175.873 176.094 -0.293 0.000 1.260 380 V CA 0.230 62.375 62.300 -0.258 0.000 1.244 380 V CB 0.059 31.630 31.823 -0.419 0.000 1.016 380 V HN 0.149 nan 8.190 nan 0.000 0.477 381 Y N -0.299 120.061 120.300 0.099 0.000 2.549 381 Y HA 0.743 5.292 4.550 -0.002 0.000 0.339 381 Y C 0.283 176.211 175.900 0.046 0.000 1.053 381 Y CA -0.756 57.382 58.100 0.064 0.000 1.105 381 Y CB 1.866 40.358 38.460 0.053 0.000 1.258 381 Y HN -0.072 nan 8.280 nan 0.000 0.478 382 T N 1.175 115.866 114.554 0.229 0.000 2.778 382 T HA 0.698 5.044 4.350 -0.007 0.000 0.293 382 T C -2.049 172.700 174.700 0.082 0.000 1.144 382 T CA -0.503 61.672 62.100 0.124 0.000 1.010 382 T CB 0.884 69.803 68.868 0.085 0.000 1.325 382 T HN 0.285 nan 8.240 nan 0.000 0.515 383 L N 1.747 123.000 121.223 0.051 0.000 2.346 383 L HA 0.945 5.281 4.340 -0.007 0.000 0.274 383 L C -0.190 176.692 176.870 0.021 0.000 1.007 383 L CA -0.534 54.321 54.840 0.026 0.000 0.818 383 L CB 1.317 43.388 42.059 0.020 0.000 1.284 383 L HN 0.905 nan 8.230 nan 0.000 0.424 384 A N 1.242 124.070 122.820 0.012 0.000 2.574 384 A HA 0.696 5.012 4.320 -0.007 0.000 0.297 384 A C -1.695 175.891 177.584 0.004 0.000 1.062 384 A CA -0.819 51.224 52.037 0.010 0.000 0.686 384 A CB 1.091 20.098 19.000 0.013 0.000 1.285 384 A HN 0.710 nan 8.150 nan 0.000 0.403 385 D N 1.475 121.877 120.400 0.003 0.000 2.308 385 D HA 0.497 5.133 4.640 -0.007 0.000 0.251 385 D C -0.013 176.287 176.300 0.000 0.000 1.127 385 D CA -0.247 53.753 54.000 -0.000 0.000 0.876 385 D CB 0.653 41.453 40.800 -0.000 0.000 1.176 385 D HN 0.606 nan 8.370 nan 0.000 0.446 386 N N 0.000 118.699 118.700 -0.002 0.000 1.763 386 N HA 0.000 4.736 4.740 -0.007 0.000 0.220 386 N CA 0.000 53.047 53.050 -0.004 0.000 0.885 386 N CB 0.000 38.485 38.487 -0.004 0.000 1.341 386 N HN 0.000 nan 8.380 nan 0.000 0.667