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 1jts_1_T DATA FIRST_RESID 12 DATA SEQUENCE TNLLYTRNDV SDSEKKATVE LLNRQVIQFI DLSLITKQAH WNMRGANFIA DATA SEQUENCE VHEMLDGFRT ALICHLATMA ERAVQLGGVA LGTTQVINSK TPLKSYPLDI DATA SEQUENCE HNVQDHLKEL ADRYAIVAND VRKAIGEAKD DDTADILTAA SRDLDKFLWF DATA SEQUENCE IESNIE 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 12 T HA 0.000 nan 4.350 nan 0.000 0.228 12 T C 0.000 174.703 174.700 0.004 0.000 1.109 12 T CA 0.000 62.102 62.100 0.003 0.000 1.349 12 T CB 0.000 68.869 68.868 0.002 0.000 0.612 13 N N 2.786 121.490 118.700 0.007 0.000 2.442 13 N HA 0.401 5.141 4.740 0.000 0.000 0.265 13 N C -0.202 175.316 175.510 0.013 0.000 1.138 13 N CA -0.502 52.554 53.050 0.011 0.000 0.956 13 N CB 0.514 39.009 38.487 0.013 0.000 1.067 13 N HN 0.392 nan 8.380 nan 0.000 0.474 14 L N 2.859 124.090 121.223 0.014 0.000 2.499 14 L HA 0.081 4.421 4.340 0.000 0.000 0.273 14 L C 0.240 177.128 176.870 0.029 0.000 1.195 14 L CA -0.476 54.373 54.840 0.014 0.000 0.882 14 L CB 0.280 42.345 42.059 0.010 0.000 1.133 14 L HN 0.455 nan 8.230 nan 0.000 0.483 15 L N 4.670 125.907 121.223 0.023 0.000 2.473 15 L HA -0.029 4.311 4.340 0.000 0.000 0.265 15 L C -0.156 176.755 176.870 0.069 0.000 1.243 15 L CA 0.321 55.187 54.840 0.044 0.000 0.822 15 L CB 0.176 42.247 42.059 0.020 0.000 1.101 15 L HN 0.596 nan 8.230 nan 0.000 0.507 16 Y N 0.347 120.644 120.300 -0.005 0.000 2.304 16 Y HA 0.325 4.876 4.550 0.002 0.000 0.328 16 Y C 0.130 176.026 175.900 -0.005 0.000 1.123 16 Y CA 0.121 58.218 58.100 -0.005 0.000 1.218 16 Y CB 1.244 39.702 38.460 -0.004 0.000 1.207 16 Y HN 0.571 nan 8.280 nan 0.000 0.495 17 T N 5.734 119.611 114.554 -1.127 0.000 3.047 17 T HA 0.266 4.617 4.350 0.000 0.000 0.340 17 T C 0.154 174.355 174.700 -0.832 0.000 1.421 17 T CA -0.792 60.786 62.100 -0.870 0.000 1.090 17 T CB 1.141 69.796 68.868 -0.354 0.000 1.292 17 T HN 0.861 nan 8.240 nan 0.000 0.480 18 R N 1.902 122.072 120.500 -0.549 0.000 2.328 18 R HA 0.040 4.380 4.340 0.000 0.000 0.207 18 R C 0.927 177.143 176.300 -0.141 0.000 1.056 18 R CA 0.083 56.046 56.100 -0.229 0.000 1.016 18 R CB -0.095 30.151 30.300 -0.089 0.000 0.872 18 R HN 0.421 nan 8.270 nan 0.000 0.471 19 N N 2.897 121.496 118.700 -0.167 0.000 2.429 19 N HA -0.098 4.643 4.740 0.000 0.000 0.271 19 N C -0.289 175.176 175.510 -0.074 0.000 1.272 19 N CA 0.339 53.328 53.050 -0.101 0.000 0.921 19 N CB 0.585 39.010 38.487 -0.102 0.000 1.128 19 N HN 0.172 nan 8.380 nan 0.000 0.481 20 D N 3.301 123.676 120.400 -0.043 0.000 2.841 20 D HA -0.015 4.625 4.640 0.000 0.000 0.244 20 D C -0.182 176.107 176.300 -0.018 0.000 1.228 20 D CA -0.199 53.789 54.000 -0.021 0.000 0.872 20 D CB -0.314 40.480 40.800 -0.008 0.000 1.082 20 D HN 0.011 nan 8.370 nan 0.000 0.457 21 V N 1.426 121.324 119.914 -0.026 0.000 2.509 21 V HA 0.143 4.264 4.120 0.000 0.000 0.284 21 V C 0.906 176.992 176.094 -0.014 0.000 1.047 21 V CA -0.873 61.415 62.300 -0.021 0.000 0.952 21 V CB 1.356 33.163 31.823 -0.027 0.000 0.988 21 V HN 0.480 nan 8.190 nan 0.000 0.469 22 S N 2.451 118.146 115.700 -0.009 0.000 2.558 22 S HA -0.037 4.433 4.470 0.000 0.000 0.291 22 S C 0.629 175.227 174.600 -0.003 0.000 1.306 22 S CA -0.186 58.012 58.200 -0.003 0.000 1.056 22 S CB 0.314 63.512 63.200 -0.003 0.000 0.836 22 S HN 0.743 nan 8.310 nan 0.000 0.504 23 D N 1.849 122.251 120.400 0.003 0.000 2.264 23 D HA -0.041 4.600 4.640 0.000 0.000 0.208 23 D C 1.949 178.249 176.300 -0.000 0.000 0.966 23 D CA 1.305 55.307 54.000 0.004 0.000 0.864 23 D CB -0.246 40.562 40.800 0.012 0.000 0.933 23 D HN 0.589 nan 8.370 nan 0.000 0.499 24 S N -0.172 115.527 115.700 -0.001 0.000 2.355 24 S HA -0.186 4.284 4.470 0.000 0.000 0.222 24 S C 1.866 176.462 174.600 -0.007 0.000 1.031 24 S CA 1.175 59.373 58.200 -0.003 0.000 0.993 24 S CB -0.016 63.183 63.200 -0.003 0.000 0.859 24 S HN 0.060 nan 8.310 nan 0.000 0.453 25 E N 1.162 121.357 120.200 -0.009 0.000 2.015 25 E HA -0.048 4.302 4.350 0.000 0.000 0.191 25 E C 2.105 178.696 176.600 -0.016 0.000 0.991 25 E CA 1.397 57.789 56.400 -0.013 0.000 0.802 25 E CB -0.200 29.492 29.700 -0.014 0.000 0.759 25 E HN 0.457 nan 8.360 nan 0.000 0.447 26 K N 0.383 120.774 120.400 -0.016 0.000 2.015 26 K HA -0.271 4.050 4.320 0.000 0.000 0.220 26 K C 2.230 178.820 176.600 -0.017 0.000 1.055 26 K CA 2.173 58.449 56.287 -0.019 0.000 0.951 26 K CB -0.280 32.209 32.500 -0.018 0.000 0.725 26 K HN 0.046 nan 8.250 nan 0.000 0.449 27 K N 0.158 120.551 120.400 -0.012 0.000 2.063 27 K HA -0.170 4.151 4.320 0.000 0.000 0.208 27 K C 2.285 178.877 176.600 -0.013 0.000 1.048 27 K CA 1.301 57.581 56.287 -0.010 0.000 0.928 27 K CB -0.232 32.265 32.500 -0.006 0.000 0.713 27 K HN 0.219 nan 8.250 nan 0.000 0.442 28 A N 1.102 123.914 122.820 -0.013 0.000 1.851 28 A HA -0.205 4.115 4.320 0.000 0.000 0.216 28 A C 2.317 179.889 177.584 -0.019 0.000 1.195 28 A CA 2.350 54.378 52.037 -0.014 0.000 0.622 28 A CB -1.185 17.807 19.000 -0.014 0.000 0.831 28 A HN 0.286 nan 8.150 nan 0.000 0.444 29 T N -0.186 114.354 114.554 -0.023 0.000 2.652 29 T HA -0.145 4.206 4.350 0.000 0.000 0.267 29 T C 1.869 176.550 174.700 -0.032 0.000 1.039 29 T CA 1.673 63.756 62.100 -0.029 0.000 1.153 29 T CB -0.629 68.220 68.868 -0.032 0.000 0.863 29 T HN 0.146 nan 8.240 nan 0.000 0.428 30 V N 1.988 121.885 119.914 -0.029 0.000 2.439 30 V HA -0.197 3.924 4.120 0.000 0.000 0.253 30 V C 2.615 178.693 176.094 -0.027 0.000 1.074 30 V CA 1.699 63.982 62.300 -0.029 0.000 1.076 30 V CB -0.601 31.209 31.823 -0.023 0.000 0.664 30 V HN 0.473 nan 8.190 nan 0.000 0.461 31 E N -0.392 119.795 120.200 -0.022 0.000 2.072 31 E HA -0.131 4.219 4.350 0.000 0.000 0.190 31 E C 2.078 178.665 176.600 -0.022 0.000 0.982 31 E CA 0.766 57.155 56.400 -0.018 0.000 0.803 31 E CB -0.569 29.124 29.700 -0.013 0.000 0.755 31 E HN 0.491 nan 8.360 nan 0.000 0.453 32 L N 1.021 122.228 121.223 -0.027 0.000 2.017 32 L HA -0.116 4.224 4.340 0.000 0.000 0.208 32 L C 2.184 179.026 176.870 -0.047 0.000 1.073 32 L CA 1.481 56.302 54.840 -0.032 0.000 0.745 32 L CB -0.717 41.321 42.059 -0.035 0.000 0.894 32 L HN 0.049 nan 8.230 nan 0.000 0.432 33 L N -0.509 120.679 121.223 -0.057 0.000 1.994 33 L HA -0.214 4.127 4.340 0.000 0.000 0.208 33 L C 2.383 179.208 176.870 -0.076 0.000 1.071 33 L CA 1.436 56.226 54.840 -0.082 0.000 0.745 33 L CB -0.903 41.109 42.059 -0.078 0.000 0.892 33 L HN 0.357 nan 8.230 nan 0.000 0.431 34 N N 0.000 118.671 118.700 -0.049 0.000 2.272 34 N HA -0.194 4.546 4.740 0.000 0.000 0.185 34 N C 1.927 177.424 175.510 -0.023 0.000 1.014 34 N CA 1.096 54.125 53.050 -0.034 0.000 0.870 34 N CB -0.126 38.349 38.487 -0.021 0.000 0.975 34 N HN 0.314 nan 8.380 nan 0.000 0.433 35 R N 0.682 121.169 120.500 -0.022 0.000 2.061 35 R HA -0.057 4.283 4.340 0.000 0.000 0.230 35 R C 2.068 178.373 176.300 0.009 0.000 1.140 35 R CA 1.129 57.227 56.100 -0.003 0.000 0.940 35 R CB 0.021 30.318 30.300 -0.004 0.000 0.839 35 R HN 0.217 nan 8.270 nan 0.000 0.429 36 Q N 0.097 119.882 119.800 -0.025 0.000 2.061 36 Q HA -0.141 4.199 4.340 0.000 0.000 0.204 36 Q C 2.269 178.246 176.000 -0.038 0.000 0.984 36 Q CA 1.354 57.136 55.803 -0.035 0.000 0.846 36 Q CB -0.556 28.049 28.738 -0.221 0.000 0.902 36 Q HN 0.215 nan 8.270 nan 0.000 0.421 37 V N 1.518 121.374 119.914 -0.096 0.000 2.282 37 V HA -0.282 3.838 4.120 0.000 0.000 0.249 37 V C 2.390 178.514 176.094 0.050 0.000 1.057 37 V CA 1.738 64.007 62.300 -0.051 0.000 1.032 37 V CB -0.622 31.171 31.823 -0.050 0.000 0.645 37 V HN 0.277 nan 8.190 nan 0.000 0.447 38 I N -0.628 119.968 120.570 0.043 0.000 2.142 38 I HA -0.336 3.834 4.170 0.000 0.000 0.240 38 I C 2.665 178.832 176.117 0.083 0.000 1.078 38 I CA 2.053 63.385 61.300 0.053 0.000 1.343 38 I CB -0.465 37.556 38.000 0.035 0.000 1.046 38 I HN 0.378 nan 8.210 nan 0.000 0.405 39 Q N 0.464 120.333 119.800 0.114 0.000 2.096 39 Q HA -0.228 4.112 4.340 0.000 0.000 0.204 39 Q C 2.259 178.334 176.000 0.126 0.000 0.982 39 Q CA 1.982 57.855 55.803 0.117 0.000 0.850 39 Q CB -0.040 28.787 28.738 0.148 0.000 0.901 39 Q HN 0.333 nan 8.270 nan 0.000 0.422 40 F N 0.365 120.280 119.950 -0.059 0.000 2.113 40 F HA -0.137 4.389 4.527 -0.001 0.000 0.297 40 F C 2.105 177.876 175.800 -0.049 0.000 1.103 40 F CA 0.868 58.829 58.000 -0.065 0.000 1.248 40 F CB -0.415 38.562 39.000 -0.037 0.000 0.999 40 F HN 0.083 nan 8.300 nan 0.000 0.475 41 I N -0.075 120.596 120.570 0.169 0.000 2.194 41 I HA -0.343 3.828 4.170 0.000 0.000 0.246 41 I C 2.215 178.353 176.117 0.034 0.000 1.093 41 I CA 1.940 63.290 61.300 0.083 0.000 1.355 41 I CB -0.439 37.598 38.000 0.063 0.000 1.046 41 I HN 0.106 nan 8.210 nan 0.000 0.413 42 D N 0.739 121.155 120.400 0.028 0.000 2.117 42 D HA -0.183 4.457 4.640 0.000 0.000 0.198 42 D C 2.005 178.280 176.300 -0.043 0.000 0.982 42 D CA 0.936 54.938 54.000 0.003 0.000 0.828 42 D CB -0.016 40.794 40.800 0.016 0.000 0.967 42 D HN 0.115 nan 8.370 nan 0.000 0.464 43 L N 0.455 121.619 121.223 -0.099 0.000 2.083 43 L HA -0.137 4.204 4.340 0.000 0.000 0.209 43 L C 2.324 179.104 176.870 -0.150 0.000 1.083 43 L CA 2.203 56.923 54.840 -0.199 0.000 0.752 43 L CB -0.968 40.824 42.059 -0.444 0.000 0.899 43 L HN 0.181 nan 8.230 nan 0.000 0.433 44 S N -1.162 114.476 115.700 -0.103 0.000 2.355 44 S HA -0.191 4.279 4.470 0.000 0.000 0.222 44 S C 2.094 176.627 174.600 -0.112 0.000 1.031 44 S CA 1.375 59.530 58.200 -0.076 0.000 0.993 44 S CB -1.057 62.127 63.200 -0.026 0.000 0.859 44 S HN 0.468 nan 8.310 nan 0.000 0.453 45 L N 0.886 122.060 121.223 -0.082 0.000 2.042 45 L HA -0.081 4.259 4.340 0.000 0.000 0.210 45 L C 2.672 179.456 176.870 -0.143 0.000 1.076 45 L CA 1.511 56.300 54.840 -0.085 0.000 0.749 45 L CB -0.610 41.439 42.059 -0.016 0.000 0.893 45 L HN 0.341 nan 8.230 nan 0.000 0.432 46 I N -0.766 119.720 120.570 -0.139 0.000 2.226 46 I HA -0.282 3.888 4.170 0.000 0.000 0.245 46 I C 2.467 178.380 176.117 -0.339 0.000 1.100 46 I CA 1.547 62.700 61.300 -0.245 0.000 1.374 46 I CB -0.532 37.365 38.000 -0.172 0.000 1.057 46 I HN 0.282 nan 8.210 nan 0.000 0.413 47 T N 0.511 114.944 114.554 -0.201 0.000 2.720 47 T HA -0.184 4.166 4.350 0.000 0.000 0.268 47 T C 2.006 176.489 174.700 -0.361 0.000 1.037 47 T CA 1.126 63.118 62.100 -0.181 0.000 1.144 47 T CB -0.126 68.716 68.868 -0.045 0.000 0.864 47 T HN 0.138 nan 8.240 nan 0.000 0.444 48 K N 0.814 120.917 120.400 -0.495 0.000 2.097 48 K HA -0.029 4.291 4.320 0.000 0.000 0.205 48 K C 2.477 178.587 176.600 -0.815 0.000 1.050 48 K CA 1.145 56.894 56.287 -0.896 0.000 0.938 48 K CB -0.415 31.405 32.500 -1.133 0.000 0.718 48 K HN 0.299 nan 8.250 nan 0.000 0.442 49 Q N 0.717 120.264 119.800 -0.420 0.000 2.030 49 Q HA -0.111 4.229 4.340 0.000 0.000 0.204 49 Q C 1.826 177.778 176.000 -0.080 0.000 0.986 49 Q CA 2.365 58.129 55.803 -0.065 0.000 0.843 49 Q CB -0.449 28.239 28.738 -0.082 0.000 0.904 49 Q HN 0.246 nan 8.270 nan 0.000 0.420 50 A N -0.503 122.130 122.820 -0.311 0.000 1.858 50 A HA -0.236 4.084 4.320 0.000 0.000 0.216 50 A C 2.043 179.446 177.584 -0.301 0.000 1.190 50 A CA 1.937 53.754 52.037 -0.368 0.000 0.617 50 A CB -1.319 17.524 19.000 -0.261 0.000 0.827 50 A HN 0.776 nan 8.150 nan 0.000 0.443 51 H N -1.929 116.944 119.070 -0.329 0.000 2.321 51 H HA -0.241 4.316 4.556 0.001 0.000 0.295 51 H C 1.816 177.200 175.328 0.093 0.000 1.102 51 H CA 2.505 58.402 56.048 -0.252 0.000 1.266 51 H CB -0.250 29.203 29.762 -0.515 0.000 1.363 51 H HN 0.611 nan 8.280 nan 0.000 0.492 52 W N 0.718 122.034 121.300 0.026 0.000 2.418 52 W HA 0.008 4.669 4.660 0.002 0.000 0.292 52 W C 1.030 177.573 176.519 0.039 0.000 1.213 52 W CA 0.765 58.127 57.345 0.030 0.000 1.283 52 W CB -0.490 29.026 29.460 0.093 0.000 1.119 52 W HN 0.370 nan 8.180 nan 0.000 0.542 53 N N 0.334 119.184 118.700 0.250 0.000 2.320 53 N HA 0.074 4.814 4.740 0.000 0.000 0.237 53 N C 0.277 175.892 175.510 0.175 0.000 1.129 53 N CA 0.180 53.354 53.050 0.207 0.000 0.854 53 N CB -0.055 38.573 38.487 0.235 0.000 1.083 53 N HN 0.205 nan 8.380 nan 0.000 0.504 54 M N -0.573 119.093 119.600 0.110 0.000 2.444 54 M HA 0.559 5.040 4.480 0.000 0.000 0.319 54 M C -0.430 176.012 176.300 0.237 0.000 1.183 54 M CA -0.422 55.015 55.300 0.228 0.000 1.032 54 M CB 1.807 34.510 32.600 0.171 0.000 1.569 54 M HN -0.242 nan 8.290 nan 0.000 0.468 55 R N 0.259 120.887 120.500 0.214 0.000 2.680 55 R HA 0.838 5.178 4.340 0.000 0.000 0.269 55 R C -0.697 175.660 176.300 0.096 0.000 1.026 55 R CA -0.231 55.872 56.100 0.005 0.000 0.889 55 R CB 2.450 32.727 30.300 -0.039 0.000 1.241 55 R HN 1.168 nan 8.270 nan 0.000 0.463 56 G N 0.454 109.282 108.800 0.046 0.000 2.298 56 G HA2 0.239 4.199 3.960 0.000 0.000 0.309 56 G HA3 0.239 4.199 3.960 0.000 0.000 0.309 56 G C -1.322 173.642 174.900 0.106 0.000 1.279 56 G CA -0.553 44.592 45.100 0.075 0.000 1.042 56 G HN 0.740 nan 8.290 nan 0.000 0.480 57 A N -0.258 122.609 122.820 0.078 0.000 2.511 57 A HA 0.515 4.835 4.320 0.000 0.000 0.242 57 A C 1.256 178.886 177.584 0.076 0.000 1.069 57 A CA 1.655 53.730 52.037 0.064 0.000 0.763 57 A CB -0.208 18.814 19.000 0.038 0.000 1.001 57 A HN 2.572 nan 8.150 nan 0.000 0.498 58 N N 0.104 118.838 118.700 0.057 0.000 2.725 58 N HA -0.257 4.483 4.740 0.000 0.000 0.249 58 N C 0.014 175.540 175.510 0.026 0.000 1.103 58 N CA 1.482 54.544 53.050 0.019 0.000 0.707 58 N CB -1.855 36.622 38.487 -0.018 0.000 1.043 58 N HN 0.809 nan 8.380 nan 0.000 0.553 59 F N 0.410 120.343 119.950 -0.028 0.000 2.031 59 F HA -0.105 4.423 4.527 0.002 0.000 0.295 59 F C 2.078 177.861 175.800 -0.027 0.000 1.133 59 F CA 1.820 59.803 58.000 -0.030 0.000 1.188 59 F CB -0.614 38.355 39.000 -0.051 0.000 0.974 59 F HN 0.200 nan 8.300 nan 0.000 0.473 60 I N 1.333 121.609 120.570 -0.490 0.000 2.118 60 I HA -0.276 3.894 4.170 0.000 0.000 0.241 60 I C 2.493 178.390 176.117 -0.367 0.000 1.070 60 I CA 1.879 62.836 61.300 -0.571 0.000 1.327 60 I CB -1.261 36.662 38.000 -0.129 0.000 1.034 60 I HN 0.309 nan 8.210 nan 0.000 0.405 61 A N -0.527 122.155 122.820 -0.230 0.000 1.883 61 A HA -0.183 4.137 4.320 0.000 0.000 0.217 61 A C 2.388 179.821 177.584 -0.250 0.000 1.186 61 A CA 2.368 54.283 52.037 -0.203 0.000 0.624 61 A CB -1.338 17.562 19.000 -0.165 0.000 0.822 61 A HN 0.351 nan 8.150 nan 0.000 0.444 62 V N -0.128 119.636 119.914 -0.250 0.000 2.343 62 V HA -0.277 3.843 4.120 0.000 0.000 0.247 62 V C 2.500 178.429 176.094 -0.275 0.000 1.051 62 V CA 2.125 64.276 62.300 -0.248 0.000 1.036 62 V CB -1.048 30.679 31.823 -0.161 0.000 0.654 62 V HN 0.807 nan 8.190 nan 0.000 0.451 63 H N 0.683 119.468 119.070 -0.474 0.000 2.319 63 H HA -0.192 4.364 4.556 0.001 0.000 0.299 63 H C 2.315 177.524 175.328 -0.198 0.000 1.092 63 H CA 2.302 58.082 56.048 -0.447 0.000 1.302 63 H CB 0.206 29.377 29.762 -0.986 0.000 1.373 63 H HN 0.564 nan 8.280 nan 0.000 0.497 64 E N 0.202 120.257 120.200 -0.242 0.000 2.107 64 E HA -0.148 4.202 4.350 0.000 0.000 0.191 64 E C 2.522 178.912 176.600 -0.350 0.000 0.982 64 E CA 0.704 56.960 56.400 -0.240 0.000 0.809 64 E CB -0.077 29.534 29.700 -0.147 0.000 0.756 64 E HN 0.469 nan 8.360 nan 0.000 0.459 65 M N 0.815 120.172 119.600 -0.405 0.000 2.108 65 M HA -0.209 4.272 4.480 0.000 0.000 0.261 65 M C 1.886 177.597 176.300 -0.980 0.000 1.066 65 M CA 1.331 56.271 55.300 -0.600 0.000 1.107 65 M CB 0.033 32.300 32.600 -0.556 0.000 1.356 65 M HN 0.108 nan 8.290 nan 0.000 0.406 66 L N 0.935 121.693 121.223 -0.774 0.000 2.079 66 L HA -0.244 4.096 4.340 0.000 0.000 0.210 66 L C 2.189 178.681 176.870 -0.630 0.000 1.081 66 L CA 1.889 56.293 54.840 -0.726 0.000 0.752 66 L CB -1.416 40.399 42.059 -0.406 0.000 0.896 66 L HN 0.381 nan 8.230 nan 0.000 0.433 67 D N -0.810 119.223 120.400 -0.611 0.000 2.144 67 D HA -0.141 4.499 4.640 0.000 0.000 0.199 67 D C 2.084 178.165 176.300 -0.365 0.000 0.984 67 D CA 1.301 54.968 54.000 -0.556 0.000 0.834 67 D CB 0.022 40.524 40.800 -0.496 0.000 0.955 67 D HN 0.383 nan 8.370 nan 0.000 0.465 68 G N 0.076 108.651 108.800 -0.375 0.000 2.446 68 G HA2 -0.261 3.699 3.960 0.000 0.000 0.217 68 G HA3 -0.261 3.699 3.960 0.000 0.000 0.217 68 G C 1.464 176.290 174.900 -0.123 0.000 1.168 68 G CA 0.366 45.330 45.100 -0.226 0.000 0.771 68 G HN 0.175 nan 8.290 nan 0.000 0.551 69 F N 0.932 120.622 119.950 -0.434 0.000 2.095 69 F HA -0.001 4.526 4.527 -0.000 0.000 0.298 69 F C 2.658 178.353 175.800 -0.175 0.000 1.104 69 F CA 0.995 58.648 58.000 -0.578 0.000 1.232 69 F CB -1.112 37.521 39.000 -0.612 0.000 0.987 69 F HN 0.079 nan 8.300 nan 0.000 0.475 70 R N -0.029 120.473 120.500 0.004 0.000 2.096 70 R HA -0.187 4.153 4.340 0.000 0.000 0.240 70 R C 2.153 178.457 176.300 0.007 0.000 1.139 70 R CA 2.247 58.327 56.100 -0.034 0.000 0.952 70 R CB -0.624 29.564 30.300 -0.186 0.000 0.854 70 R HN 0.232 nan 8.270 nan 0.000 0.436 71 T N 0.371 114.913 114.554 -0.019 0.000 2.720 71 T HA -0.145 4.205 4.350 0.000 0.000 0.268 71 T C 1.727 176.463 174.700 0.060 0.000 1.037 71 T CA 1.466 63.569 62.100 0.004 0.000 1.144 71 T CB -0.242 68.614 68.868 -0.020 0.000 0.864 71 T HN 0.472 nan 8.240 nan 0.000 0.444 72 A N 1.053 123.959 122.820 0.144 0.000 1.898 72 A HA 0.023 4.343 4.320 0.000 0.000 0.216 72 A C 2.172 179.914 177.584 0.262 0.000 1.181 72 A CA 1.032 53.193 52.037 0.205 0.000 0.620 72 A CB -0.750 18.550 19.000 0.501 0.000 0.819 72 A HN 0.323 nan 8.150 nan 0.000 0.442 73 L N 0.078 121.509 121.223 0.347 0.000 1.971 73 L HA -0.200 4.140 4.340 0.000 0.000 0.215 73 L C 2.461 179.508 176.870 0.295 0.000 1.072 73 L CA 1.785 56.844 54.840 0.364 0.000 0.758 73 L CB -0.907 41.266 42.059 0.191 0.000 0.889 73 L HN 0.428 nan 8.230 nan 0.000 0.433 74 I N -1.449 119.212 120.570 0.152 0.000 2.194 74 I HA -0.451 3.720 4.170 0.000 0.000 0.246 74 I C 2.830 178.982 176.117 0.058 0.000 1.093 74 I CA 1.583 62.937 61.300 0.091 0.000 1.355 74 I CB -0.473 37.550 38.000 0.039 0.000 1.046 74 I HN 0.508 nan 8.210 nan 0.000 0.413 75 C N 0.810 120.116 119.300 0.010 0.000 2.436 75 C HA -0.214 4.246 4.460 0.000 0.000 0.277 75 C C 2.940 177.878 174.990 -0.087 0.000 1.241 75 C CA 1.178 60.149 59.018 -0.077 0.000 1.721 75 C CB -1.217 26.421 27.740 -0.170 0.000 2.043 75 C HN 0.473 nan 8.230 nan 0.000 0.472 76 H N 0.425 119.531 119.070 0.060 0.000 2.321 76 H HA -0.120 4.435 4.556 -0.002 0.000 0.300 76 H C 2.344 177.595 175.328 -0.128 0.000 1.087 76 H CA 1.994 58.035 56.048 -0.012 0.000 1.319 76 H CB -1.031 28.779 29.762 0.081 0.000 1.379 76 H HN 0.604 nan 8.280 nan 0.000 0.501 77 L N 0.582 121.839 121.223 0.057 0.000 1.990 77 L HA -0.230 4.111 4.340 0.000 0.000 0.213 77 L C 2.611 179.448 176.870 -0.055 0.000 1.072 77 L CA 1.877 56.682 54.840 -0.058 0.000 0.755 77 L CB -0.533 41.590 42.059 0.107 0.000 0.889 77 L HN 0.220 nan 8.230 nan 0.000 0.432 78 A N -0.798 122.012 122.820 -0.017 0.000 1.933 78 A HA -0.203 4.117 4.320 0.000 0.000 0.218 78 A C 2.201 179.760 177.584 -0.040 0.000 1.175 78 A CA 2.280 54.302 52.037 -0.025 0.000 0.628 78 A CB -1.117 17.873 19.000 -0.017 0.000 0.814 78 A HN 0.585 nan 8.150 nan 0.000 0.444 79 T N 0.175 114.702 114.554 -0.044 0.000 2.746 79 T HA -0.149 4.201 4.350 0.000 0.000 0.267 79 T C 1.936 176.598 174.700 -0.063 0.000 1.039 79 T CA 1.808 63.882 62.100 -0.044 0.000 1.142 79 T CB -0.317 68.535 68.868 -0.026 0.000 0.866 79 T HN 0.483 nan 8.240 nan 0.000 0.444 80 M N 0.875 120.416 119.600 -0.099 0.000 2.132 80 M HA 0.005 4.485 4.480 0.000 0.000 0.263 80 M C 2.893 179.139 176.300 -0.090 0.000 1.065 80 M CA 1.427 56.653 55.300 -0.123 0.000 1.122 80 M CB -0.538 31.934 32.600 -0.214 0.000 1.365 80 M HN 0.291 nan 8.290 nan 0.000 0.411 81 A N 0.681 123.454 122.820 -0.078 0.000 1.883 81 A HA -0.214 4.106 4.320 0.000 0.000 0.217 81 A C 1.949 179.506 177.584 -0.044 0.000 1.186 81 A CA 2.012 54.017 52.037 -0.053 0.000 0.624 81 A CB -0.817 18.160 19.000 -0.039 0.000 0.822 81 A HN 0.542 nan 8.150 nan 0.000 0.444 82 E N -1.196 118.979 120.200 -0.042 0.000 2.077 82 E HA -0.235 4.115 4.350 0.000 0.000 0.193 82 E C 2.315 178.891 176.600 -0.041 0.000 0.989 82 E CA 1.274 57.652 56.400 -0.037 0.000 0.800 82 E CB -0.132 29.547 29.700 -0.034 0.000 0.746 82 E HN 0.454 nan 8.360 nan 0.000 0.452 83 R N 1.211 121.683 120.500 -0.047 0.000 2.081 83 R HA -0.112 4.229 4.340 0.000 0.000 0.235 83 R C 1.977 178.250 176.300 -0.046 0.000 1.131 83 R CA 1.755 57.827 56.100 -0.047 0.000 0.960 83 R CB -0.799 29.469 30.300 -0.053 0.000 0.856 83 R HN 0.153 nan 8.270 nan 0.000 0.436 84 A N -0.296 122.496 122.820 -0.047 0.000 1.883 84 A HA -0.115 4.205 4.320 0.000 0.000 0.217 84 A C 2.351 179.913 177.584 -0.037 0.000 1.186 84 A CA 1.909 53.921 52.037 -0.042 0.000 0.624 84 A CB -0.836 18.139 19.000 -0.041 0.000 0.822 84 A HN 0.185 nan 8.150 nan 0.000 0.444 85 V N -0.038 119.855 119.914 -0.035 0.000 2.490 85 V HA -0.302 3.818 4.120 0.000 0.000 0.250 85 V C 2.551 178.621 176.094 -0.039 0.000 1.061 85 V CA 2.188 64.469 62.300 -0.032 0.000 1.064 85 V CB -0.931 30.875 31.823 -0.027 0.000 0.670 85 V HN 0.648 nan 8.190 nan 0.000 0.461 86 Q N -0.448 119.327 119.800 -0.043 0.000 2.167 86 Q HA -0.024 4.316 4.340 0.000 0.000 0.202 86 Q C 1.919 177.883 176.000 -0.059 0.000 0.970 86 Q CA 1.081 56.853 55.803 -0.051 0.000 0.855 86 Q CB -0.095 28.615 28.738 -0.047 0.000 0.911 86 Q HN 0.537 nan 8.270 nan 0.000 0.438 87 L N -0.749 120.443 121.223 -0.051 0.000 2.612 87 L HA 0.152 4.492 4.340 0.000 0.000 0.230 87 L C 0.988 177.829 176.870 -0.048 0.000 1.140 87 L CA 0.399 55.208 54.840 -0.051 0.000 0.896 87 L CB -0.019 42.015 42.059 -0.041 0.000 1.065 87 L HN 0.439 nan 8.230 nan 0.000 0.447 88 G N -0.525 108.246 108.800 -0.048 0.000 2.175 88 G HA2 -0.221 3.739 3.960 0.000 0.000 0.244 88 G HA3 -0.221 3.739 3.960 0.000 0.000 0.244 88 G C 0.579 175.466 174.900 -0.021 0.000 0.982 88 G CA -0.155 44.923 45.100 -0.037 0.000 0.641 88 G HN 0.502 nan 8.290 nan 0.000 0.527 89 G N -1.203 107.584 108.800 -0.022 0.000 2.508 89 G HA2 0.611 4.572 3.960 0.000 0.000 0.278 89 G HA3 0.611 4.572 3.960 0.000 0.000 0.278 89 G C -0.399 174.493 174.900 -0.014 0.000 1.389 89 G CA 0.153 45.244 45.100 -0.016 0.000 1.050 89 G HN 1.013 nan 8.290 nan 0.000 0.522 90 V N 0.310 120.217 119.914 -0.011 0.000 2.483 90 V HA 0.589 4.709 4.120 0.000 0.000 0.297 90 V C 0.427 176.514 176.094 -0.011 0.000 1.027 90 V CA -0.795 61.499 62.300 -0.009 0.000 0.855 90 V CB 1.164 32.985 31.823 -0.004 0.000 0.995 90 V HN 1.044 nan 8.190 nan 0.000 0.424 91 A N 6.549 129.361 122.820 -0.013 0.000 2.454 91 A HA 0.670 4.990 4.320 0.000 0.000 0.260 91 A C -0.359 177.220 177.584 -0.008 0.000 1.106 91 A CA -0.071 51.958 52.037 -0.015 0.000 0.780 91 A CB -0.044 18.945 19.000 -0.018 0.000 1.044 91 A HN 0.816 nan 8.150 nan 0.000 0.498 92 L N 3.329 124.548 121.223 -0.007 0.000 2.277 92 L HA 0.569 4.909 4.340 0.000 0.000 0.284 92 L C 0.963 177.836 176.870 0.005 0.000 1.028 92 L CA -0.119 54.722 54.840 0.001 0.000 0.835 92 L CB 1.535 43.595 42.059 0.002 0.000 1.215 92 L HN 0.861 nan 8.230 nan 0.000 0.425 93 G N 0.846 109.651 108.800 0.009 0.000 4.424 93 G HA2 0.129 4.089 3.960 0.000 0.000 0.287 93 G HA3 0.129 4.089 3.960 0.000 0.000 0.287 93 G C 0.271 175.183 174.900 0.019 0.000 1.023 93 G CA -0.077 45.032 45.100 0.015 0.000 0.790 93 G HN 0.507 nan 8.290 nan 0.000 0.468 94 T N -2.610 111.955 114.554 0.018 0.000 2.899 94 T HA 0.370 4.720 4.350 0.000 0.000 0.284 94 T C 1.654 176.368 174.700 0.024 0.000 1.004 94 T CA 0.386 62.498 62.100 0.020 0.000 1.043 94 T CB 1.620 70.498 68.868 0.018 0.000 1.013 94 T HN -0.106 nan 8.240 nan 0.000 0.518 95 T N 1.790 116.360 114.554 0.027 0.000 2.665 95 T HA -0.207 4.143 4.350 0.000 0.000 0.268 95 T C 2.287 177.004 174.700 0.029 0.000 1.035 95 T CA 1.818 63.937 62.100 0.031 0.000 1.151 95 T CB -0.386 68.502 68.868 0.034 0.000 0.862 95 T HN 0.793 nan 8.240 nan 0.000 0.438 96 Q N 1.197 121.012 119.800 0.025 0.000 2.061 96 Q HA -0.081 4.259 4.340 0.000 0.000 0.204 96 Q C 2.509 178.522 176.000 0.022 0.000 0.984 96 Q CA 1.296 57.113 55.803 0.023 0.000 0.846 96 Q CB -1.469 27.281 28.738 0.020 0.000 0.902 96 Q HN 0.460 nan 8.270 nan 0.000 0.421 97 V N 1.719 121.645 119.914 0.020 0.000 2.343 97 V HA -0.228 3.893 4.120 0.000 0.000 0.247 97 V C 2.554 178.661 176.094 0.022 0.000 1.051 97 V CA 1.363 63.674 62.300 0.019 0.000 1.036 97 V CB -0.533 31.299 31.823 0.016 0.000 0.654 97 V HN 0.226 nan 8.190 nan 0.000 0.451 98 I N 0.934 121.519 120.570 0.026 0.000 2.113 98 I HA -0.243 3.927 4.170 0.000 0.000 0.238 98 I C 2.462 178.598 176.117 0.031 0.000 1.070 98 I CA 1.925 63.243 61.300 0.030 0.000 1.332 98 I CB -1.752 36.269 38.000 0.034 0.000 1.044 98 I HN 0.484 nan 8.210 nan 0.000 0.402 99 N N 0.612 119.332 118.700 0.033 0.000 2.348 99 N HA -0.200 4.540 4.740 0.000 0.000 0.185 99 N C 1.922 177.450 175.510 0.030 0.000 1.019 99 N CA 1.714 54.785 53.050 0.034 0.000 0.880 99 N CB 0.197 38.705 38.487 0.035 0.000 0.965 99 N HN 0.333 nan 8.380 nan 0.000 0.437 100 S N -0.014 115.701 115.700 0.026 0.000 2.388 100 S HA 0.084 4.554 4.470 0.000 0.000 0.223 100 S C 1.559 176.172 174.600 0.021 0.000 1.034 100 S CA 0.633 58.846 58.200 0.022 0.000 0.963 100 S CB 0.129 63.340 63.200 0.019 0.000 0.827 100 S HN 0.350 nan 8.310 nan 0.000 0.481 101 K N 0.720 121.133 120.400 0.022 0.000 2.360 101 K HA 0.171 4.491 4.320 0.000 0.000 0.196 101 K C 0.450 177.064 176.600 0.024 0.000 1.049 101 K CA 0.006 56.305 56.287 0.021 0.000 1.049 101 K CB 0.403 32.913 32.500 0.018 0.000 0.881 101 K HN 0.269 nan 8.250 nan 0.000 0.542 102 T N 3.404 117.974 114.554 0.028 0.000 2.866 102 T HA 0.021 4.371 4.350 0.000 0.000 0.293 102 T C -1.639 173.078 174.700 0.028 0.000 1.005 102 T CA -1.126 60.992 62.100 0.030 0.000 1.162 102 T CB 0.617 69.505 68.868 0.034 0.000 0.968 102 T HN 0.055 nan 8.240 nan 0.000 0.530 103 P HA 0.208 nan 4.420 nan 0.000 0.255 103 P C -0.291 177.024 177.300 0.025 0.000 1.301 103 P CA 0.076 63.189 63.100 0.023 0.000 0.817 103 P CB 0.112 31.824 31.700 0.020 0.000 1.259 104 L N 0.343 121.584 121.223 0.030 0.000 2.296 104 L HA 0.376 4.716 4.340 0.000 0.000 0.286 104 L C 0.893 177.797 176.870 0.055 0.000 1.023 104 L CA -1.052 53.813 54.840 0.041 0.000 0.812 104 L CB 1.656 43.739 42.059 0.040 0.000 1.223 104 L HN -0.145 nan 8.230 nan 0.000 0.421 105 K N 1.966 122.400 120.400 0.057 0.000 2.518 105 K HA 0.012 4.332 4.320 0.000 0.000 0.276 105 K C 0.307 176.955 176.600 0.080 0.000 0.974 105 K CA -0.057 56.263 56.287 0.054 0.000 0.986 105 K CB 0.791 33.314 32.500 0.038 0.000 0.901 105 K HN 0.584 nan 8.250 nan 0.000 0.497 106 S N 2.642 118.383 115.700 0.069 0.000 2.549 106 S HA -0.062 4.408 4.470 0.000 0.000 0.286 106 S C -0.744 173.927 174.600 0.119 0.000 1.314 106 S CA -0.337 57.921 58.200 0.097 0.000 1.062 106 S CB 0.078 63.320 63.200 0.070 0.000 0.865 106 S HN 0.453 nan 8.310 nan 0.000 0.498 107 Y N 5.349 125.680 120.300 0.051 0.000 2.319 107 Y HA 0.350 4.900 4.550 0.001 0.000 0.328 107 Y C -1.951 173.983 175.900 0.056 0.000 1.133 107 Y CA -1.884 56.253 58.100 0.062 0.000 1.265 107 Y CB 0.552 39.062 38.460 0.084 0.000 1.218 107 Y HN 0.558 nan 8.280 nan 0.000 0.508 108 P HA -0.062 nan 4.420 nan 0.000 0.258 108 P C -0.150 177.126 177.300 -0.040 0.000 1.187 108 P CA 0.322 63.276 63.100 -0.243 0.000 0.767 108 P CB 0.518 31.964 31.700 -0.423 0.000 0.770 109 L N 3.100 124.347 121.223 0.039 0.000 2.554 109 L HA -0.019 4.321 4.340 0.000 0.000 0.226 109 L C 1.290 178.182 176.870 0.036 0.000 1.137 109 L CA 1.511 56.410 54.840 0.098 0.000 0.863 109 L CB -0.888 41.232 42.059 0.102 0.000 0.985 109 L HN 0.364 nan 8.230 nan 0.000 0.451 110 D N -1.267 119.116 120.400 -0.028 0.000 2.398 110 D HA 0.055 4.695 4.640 0.000 0.000 0.210 110 D C 0.835 177.034 176.300 -0.168 0.000 1.094 110 D CA -0.183 53.799 54.000 -0.030 0.000 0.839 110 D CB -0.168 40.649 40.800 0.028 0.000 0.963 110 D HN 0.331 nan 8.370 nan 0.000 0.506 111 I N -2.643 117.736 120.570 -0.317 0.000 2.834 111 I HA 0.490 4.660 4.170 0.000 0.000 0.305 111 I C -0.013 175.711 176.117 -0.656 0.000 1.008 111 I CA -0.637 60.423 61.300 -0.399 0.000 1.273 111 I CB 1.161 38.855 38.000 -0.509 0.000 1.432 111 I HN -0.205 nan 8.210 nan 0.000 0.557 112 H N 0.337 119.393 119.070 -0.025 0.000 3.051 112 H HA 0.189 4.746 4.556 0.000 0.000 0.218 112 H C 0.300 175.754 175.328 0.210 0.000 0.898 112 H CA -0.298 55.858 56.048 0.180 0.000 0.989 112 H CB 0.107 29.933 29.762 0.107 0.000 1.343 112 H HN 0.656 nan 8.280 nan 0.000 0.499 113 N N 1.921 120.732 118.700 0.186 0.000 2.454 113 N HA -0.052 4.688 4.740 0.000 0.000 0.260 113 N C 1.203 176.835 175.510 0.203 0.000 1.218 113 N CA -0.035 53.108 53.050 0.156 0.000 0.904 113 N CB 1.069 39.603 38.487 0.079 0.000 1.065 113 N HN -0.027 nan 8.380 nan 0.000 0.462 114 V N 3.466 123.512 119.914 0.220 0.000 2.250 114 V HA -0.301 3.819 4.120 0.000 0.000 0.250 114 V C 2.437 178.629 176.094 0.163 0.000 1.060 114 V CA 1.641 64.074 62.300 0.222 0.000 1.030 114 V CB -0.587 31.336 31.823 0.167 0.000 0.643 114 V HN 0.750 nan 8.190 nan 0.000 0.445 115 Q N -0.496 119.365 119.800 0.103 0.000 2.135 115 Q HA -0.231 4.109 4.340 0.000 0.000 0.204 115 Q C 2.109 178.148 176.000 0.065 0.000 0.981 115 Q CA 1.778 57.622 55.803 0.069 0.000 0.856 115 Q CB -0.602 28.163 28.738 0.045 0.000 0.902 115 Q HN 0.655 nan 8.270 nan 0.000 0.425 116 D N -0.363 120.064 120.400 0.044 0.000 2.104 116 D HA -0.149 4.491 4.640 0.000 0.000 0.194 116 D C 1.854 178.145 176.300 -0.015 0.000 0.994 116 D CA 1.020 55.004 54.000 -0.026 0.000 0.830 116 D CB -0.202 40.535 40.800 -0.105 0.000 0.959 116 D HN 0.352 nan 8.370 nan 0.000 0.452 117 H N -0.345 118.780 119.070 0.092 0.000 2.423 117 H HA -0.045 4.511 4.556 0.000 0.000 0.297 117 H C 2.118 177.532 175.328 0.143 0.000 1.075 117 H CA 0.534 56.680 56.048 0.163 0.000 1.342 117 H CB -0.042 29.825 29.762 0.175 0.000 1.395 117 H HN 0.105 nan 8.280 nan 0.000 0.530 118 L N 1.140 122.483 121.223 0.200 0.000 2.017 118 L HA -0.152 4.188 4.340 0.000 0.000 0.208 118 L C 2.420 179.353 176.870 0.105 0.000 1.073 118 L CA 1.564 56.472 54.840 0.114 0.000 0.745 118 L CB -0.468 41.631 42.059 0.067 0.000 0.894 118 L HN 0.085 nan 8.230 nan 0.000 0.432 119 K N -0.828 119.624 120.400 0.088 0.000 2.063 119 K HA -0.170 4.150 4.320 0.000 0.000 0.208 119 K C 2.030 178.684 176.600 0.089 0.000 1.048 119 K CA 1.212 57.540 56.287 0.068 0.000 0.928 119 K CB -0.123 32.398 32.500 0.035 0.000 0.713 119 K HN 0.243 nan 8.250 nan 0.000 0.442 120 E N 0.983 121.246 120.200 0.105 0.000 2.051 120 E HA -0.156 4.194 4.350 0.000 0.000 0.192 120 E C 2.172 178.946 176.600 0.289 0.000 0.991 120 E CA 1.031 57.512 56.400 0.135 0.000 0.799 120 E CB -0.231 29.480 29.700 0.018 0.000 0.748 120 E HN 0.291 nan 8.360 nan 0.000 0.449 121 L N 0.617 122.040 121.223 0.334 0.000 2.017 121 L HA -0.180 4.161 4.340 0.000 0.000 0.208 121 L C 2.628 179.637 176.870 0.232 0.000 1.073 121 L CA 1.171 56.185 54.840 0.291 0.000 0.745 121 L CB -0.658 41.474 42.059 0.122 0.000 0.894 121 L HN 0.065 nan 8.230 nan 0.000 0.432 122 A N 0.218 123.118 122.820 0.134 0.000 1.903 122 A HA -0.306 4.014 4.320 0.000 0.000 0.219 122 A C 1.910 179.588 177.584 0.157 0.000 1.191 122 A CA 2.427 54.534 52.037 0.118 0.000 0.638 122 A CB -0.705 18.346 19.000 0.087 0.000 0.823 122 A HN 0.412 nan 8.150 nan 0.000 0.451 123 D N -0.571 119.914 120.400 0.142 0.000 2.084 123 D HA -0.140 4.500 4.640 0.000 0.000 0.194 123 D C 2.276 178.655 176.300 0.132 0.000 0.990 123 D CA 1.422 55.493 54.000 0.117 0.000 0.826 123 D CB -0.403 40.451 40.800 0.090 0.000 0.971 123 D HN 0.452 nan 8.370 nan 0.000 0.453 124 R N -0.047 120.558 120.500 0.175 0.000 2.096 124 R HA -0.142 4.198 4.340 0.000 0.000 0.235 124 R C 2.354 178.706 176.300 0.088 0.000 1.127 124 R CA 0.769 56.949 56.100 0.133 0.000 0.968 124 R CB -1.014 29.387 30.300 0.169 0.000 0.861 124 R HN 0.340 nan 8.270 nan 0.000 0.440 125 Y N 1.544 121.849 120.300 0.008 0.000 2.181 125 Y HA -0.128 4.422 4.550 -0.001 0.000 0.288 125 Y C 2.726 178.602 175.900 -0.040 0.000 1.146 125 Y CA 1.215 59.294 58.100 -0.035 0.000 1.164 125 Y CB -0.600 37.854 38.460 -0.010 0.000 0.982 125 Y HN 0.134 nan 8.280 nan 0.000 0.515 126 A N -0.147 122.760 122.820 0.144 0.000 1.908 126 A HA -0.198 4.122 4.320 0.000 0.000 0.218 126 A C 2.144 179.743 177.584 0.025 0.000 1.181 126 A CA 1.913 53.994 52.037 0.075 0.000 0.627 126 A CB -1.026 18.020 19.000 0.077 0.000 0.818 126 A HN 0.351 nan 8.150 nan 0.000 0.445 127 I N -0.248 120.334 120.570 0.020 0.000 2.127 127 I HA -0.231 3.939 4.170 0.000 0.000 0.241 127 I C 2.482 178.581 176.117 -0.030 0.000 1.075 127 I CA 1.469 62.769 61.300 -0.000 0.000 1.334 127 I CB -0.566 37.437 38.000 0.005 0.000 1.040 127 I HN 0.153 nan 8.210 nan 0.000 0.405 128 V N 0.568 120.431 119.914 -0.084 0.000 2.343 128 V HA -0.281 3.840 4.120 0.000 0.000 0.247 128 V C 2.616 178.640 176.094 -0.116 0.000 1.051 128 V CA 1.805 64.022 62.300 -0.138 0.000 1.036 128 V CB -1.452 30.160 31.823 -0.350 0.000 0.654 128 V HN 0.507 nan 8.190 nan 0.000 0.451 129 A N 0.758 123.507 122.820 -0.118 0.000 1.858 129 A HA -0.225 4.096 4.320 0.000 0.000 0.216 129 A C 2.095 179.651 177.584 -0.046 0.000 1.190 129 A CA 2.084 54.067 52.037 -0.089 0.000 0.617 129 A CB -0.717 18.250 19.000 -0.054 0.000 0.827 129 A HN 0.583 nan 8.150 nan 0.000 0.443 130 N N 0.268 118.953 118.700 -0.026 0.000 2.166 130 N HA -0.150 4.590 4.740 0.000 0.000 0.186 130 N C 1.478 176.981 175.510 -0.012 0.000 1.019 130 N CA 1.533 54.574 53.050 -0.015 0.000 0.856 130 N CB -0.483 38.002 38.487 -0.004 0.000 0.993 130 N HN 0.589 nan 8.380 nan 0.000 0.426 131 D N 0.875 121.270 120.400 -0.007 0.000 2.077 131 D HA -0.093 4.547 4.640 0.000 0.000 0.196 131 D C 1.942 178.248 176.300 0.009 0.000 0.986 131 D CA 0.581 54.583 54.000 0.004 0.000 0.829 131 D CB -0.386 40.421 40.800 0.013 0.000 0.983 131 D HN -0.019 nan 8.370 nan 0.000 0.453 132 V N 0.695 120.626 119.914 0.028 0.000 2.469 132 V HA -0.210 3.911 4.120 0.000 0.000 0.251 132 V C 2.661 178.751 176.094 -0.008 0.000 1.064 132 V CA 2.333 64.655 62.300 0.037 0.000 1.066 132 V CB -0.457 31.441 31.823 0.124 0.000 0.667 132 V HN 0.180 nan 8.190 nan 0.000 0.461 133 R N -0.235 120.252 120.500 -0.021 0.000 2.081 133 R HA -0.179 4.161 4.340 0.000 0.000 0.235 133 R C 2.384 178.666 176.300 -0.029 0.000 1.131 133 R CA 2.017 58.096 56.100 -0.035 0.000 0.960 133 R CB -0.224 30.052 30.300 -0.039 0.000 0.856 133 R HN 0.505 nan 8.270 nan 0.000 0.436 134 K N -0.291 120.097 120.400 -0.020 0.000 2.025 134 K HA -0.026 4.294 4.320 0.000 0.000 0.207 134 K C 2.088 178.676 176.600 -0.020 0.000 1.049 134 K CA 1.168 57.444 56.287 -0.018 0.000 0.933 134 K CB -0.147 32.345 32.500 -0.012 0.000 0.714 134 K HN 0.214 nan 8.250 nan 0.000 0.438 135 A N 1.671 124.480 122.820 -0.018 0.000 2.032 135 A HA -0.196 4.124 4.320 0.000 0.000 0.221 135 A C 2.048 179.614 177.584 -0.031 0.000 1.165 135 A CA 1.380 53.403 52.037 -0.023 0.000 0.645 135 A CB -0.818 18.168 19.000 -0.024 0.000 0.807 135 A HN 0.227 nan 8.150 nan 0.000 0.453 136 I N -0.535 120.014 120.570 -0.034 0.000 2.208 136 I HA -0.258 3.912 4.170 0.000 0.000 0.245 136 I C 2.668 178.766 176.117 -0.032 0.000 1.097 136 I CA 1.287 62.563 61.300 -0.039 0.000 1.363 136 I CB -0.701 37.274 38.000 -0.042 0.000 1.051 136 I HN 0.410 nan 8.210 nan 0.000 0.413 137 G N 1.184 109.967 108.800 -0.028 0.000 2.394 137 G HA2 -0.229 3.731 3.960 0.000 0.000 0.214 137 G HA3 -0.229 3.731 3.960 0.000 0.000 0.214 137 G C 1.368 176.255 174.900 -0.022 0.000 1.176 137 G CA 0.682 45.767 45.100 -0.024 0.000 0.786 137 G HN 0.633 nan 8.290 nan 0.000 0.533 138 E N 0.619 120.806 120.200 -0.021 0.000 2.526 138 E HA 0.337 4.688 4.350 0.000 0.000 0.198 138 E C 0.881 177.468 176.600 -0.022 0.000 1.091 138 E CA 0.170 56.559 56.400 -0.019 0.000 0.880 138 E CB -0.008 29.682 29.700 -0.016 0.000 0.873 138 E HN 0.271 nan 8.360 nan 0.000 0.527 139 A N 1.440 124.244 122.820 -0.026 0.000 2.279 139 A HA 0.263 4.583 4.320 0.000 0.000 0.306 139 A C 0.363 177.931 177.584 -0.026 0.000 1.300 139 A CA -0.716 51.304 52.037 -0.029 0.000 0.925 139 A CB 0.807 19.786 19.000 -0.036 0.000 1.152 139 A HN -0.012 nan 8.150 nan 0.000 0.544 140 K N 1.083 121.469 120.400 -0.024 0.000 2.116 140 K HA -0.011 4.309 4.320 0.000 0.000 0.203 140 K C 0.417 177.004 176.600 -0.022 0.000 1.052 140 K CA 0.853 57.127 56.287 -0.021 0.000 0.952 140 K CB 0.003 32.492 32.500 -0.018 0.000 0.729 140 K HN 0.783 nan 8.250 nan 0.000 0.446 141 D N 1.198 121.583 120.400 -0.025 0.000 2.382 141 D HA -0.044 4.597 4.640 0.000 0.000 0.259 141 D C 0.300 176.584 176.300 -0.027 0.000 1.224 141 D CA 0.194 54.178 54.000 -0.026 0.000 0.894 141 D CB 0.529 41.312 40.800 -0.029 0.000 1.127 141 D HN 0.020 nan 8.370 nan 0.000 0.487 142 D N 3.399 123.784 120.400 -0.025 0.000 2.126 142 D HA -0.203 4.437 4.640 0.000 0.000 0.190 142 D C 1.033 177.317 176.300 -0.027 0.000 1.001 142 D CA 1.212 55.197 54.000 -0.025 0.000 0.841 142 D CB 0.105 40.892 40.800 -0.021 0.000 0.949 142 D HN 0.561 nan 8.370 nan 0.000 0.446 143 D N 0.088 120.471 120.400 -0.027 0.000 2.116 143 D HA -0.115 4.526 4.640 0.000 0.000 0.193 143 D C 2.095 178.375 176.300 -0.034 0.000 0.998 143 D CA 1.321 55.304 54.000 -0.029 0.000 0.836 143 D CB -0.668 40.114 40.800 -0.029 0.000 0.951 143 D HN 0.162 nan 8.370 nan 0.000 0.449 144 T N 0.488 115.019 114.554 -0.038 0.000 2.788 144 T HA -0.122 4.228 4.350 0.000 0.000 0.268 144 T C 1.953 176.623 174.700 -0.049 0.000 1.044 144 T CA 1.459 63.532 62.100 -0.046 0.000 1.139 144 T CB -0.287 68.554 68.868 -0.046 0.000 0.867 144 T HN 0.217 nan 8.240 nan 0.000 0.454 145 A N 1.428 124.223 122.820 -0.042 0.000 1.898 145 A HA -0.130 4.190 4.320 0.000 0.000 0.216 145 A C 2.079 179.637 177.584 -0.044 0.000 1.181 145 A CA 2.020 54.032 52.037 -0.042 0.000 0.620 145 A CB -0.795 18.184 19.000 -0.035 0.000 0.819 145 A HN 0.533 nan 8.150 nan 0.000 0.442 146 D N -0.238 120.140 120.400 -0.037 0.000 2.117 146 D HA -0.118 4.522 4.640 0.000 0.000 0.197 146 D C 1.745 178.023 176.300 -0.035 0.000 0.987 146 D CA 1.318 55.298 54.000 -0.033 0.000 0.829 146 D CB -0.190 40.594 40.800 -0.026 0.000 0.961 146 D HN 0.474 nan 8.370 nan 0.000 0.460 147 I N 0.102 120.649 120.570 -0.039 0.000 2.208 147 I HA -0.252 3.918 4.170 0.000 0.000 0.245 147 I C 2.180 178.258 176.117 -0.066 0.000 1.097 147 I CA 0.803 62.080 61.300 -0.039 0.000 1.363 147 I CB -0.236 37.733 38.000 -0.051 0.000 1.051 147 I HN 0.172 nan 8.210 nan 0.000 0.413 148 L N -0.182 120.991 121.223 -0.083 0.000 2.156 148 L HA -0.143 4.197 4.340 0.000 0.000 0.208 148 L C 2.526 179.337 176.870 -0.099 0.000 1.095 148 L CA 1.167 55.944 54.840 -0.104 0.000 0.770 148 L CB -0.830 41.177 42.059 -0.086 0.000 0.914 148 L HN 0.231 nan 8.230 nan 0.000 0.439 149 T N -0.052 114.456 114.554 -0.077 0.000 2.821 149 T HA -0.100 4.250 4.350 0.000 0.000 0.267 149 T C 2.076 176.719 174.700 -0.095 0.000 1.046 149 T CA 1.198 63.252 62.100 -0.077 0.000 1.139 149 T CB -0.141 68.694 68.868 -0.056 0.000 0.871 149 T HN 0.424 nan 8.240 nan 0.000 0.454 150 A N 1.471 124.245 122.820 -0.076 0.000 1.902 150 A HA 0.183 4.503 4.320 0.000 0.000 0.217 150 A C 2.619 180.071 177.584 -0.219 0.000 1.181 150 A CA 1.764 53.769 52.037 -0.054 0.000 0.623 150 A CB -1.039 17.993 19.000 0.053 0.000 0.818 150 A HN 0.499 nan 8.150 nan 0.000 0.443 151 A N -0.838 121.757 122.820 -0.375 0.000 1.873 151 A HA -0.067 4.253 4.320 0.000 0.000 0.215 151 A C 2.492 179.834 177.584 -0.403 0.000 1.186 151 A CA 2.089 53.677 52.037 -0.747 0.000 0.616 151 A CB -1.010 17.744 19.000 -0.411 0.000 0.823 151 A HN 0.596 nan 8.150 nan 0.000 0.442 152 S N -0.635 114.934 115.700 -0.219 0.000 2.359 152 S HA -0.247 4.223 4.470 0.000 0.000 0.224 152 S C 2.190 176.657 174.600 -0.221 0.000 1.035 152 S CA 1.818 59.916 58.200 -0.169 0.000 1.018 152 S CB -0.376 62.758 63.200 -0.110 0.000 0.876 152 S HN 0.551 nan 8.310 nan 0.000 0.448 153 R N 0.767 121.143 120.500 -0.206 0.000 2.112 153 R HA -0.128 4.212 4.340 0.000 0.000 0.242 153 R C 1.910 178.032 176.300 -0.296 0.000 1.137 153 R CA 2.315 58.298 56.100 -0.195 0.000 0.944 153 R CB -0.500 29.718 30.300 -0.136 0.000 0.857 153 R HN 0.408 nan 8.270 nan 0.000 0.435 154 D N -0.455 119.695 120.400 -0.417 0.000 2.117 154 D HA -0.117 4.523 4.640 0.000 0.000 0.198 154 D C 1.779 177.377 176.300 -1.170 0.000 0.982 154 D CA 0.713 54.252 54.000 -0.769 0.000 0.828 154 D CB -0.095 40.317 40.800 -0.647 0.000 0.967 154 D HN 0.120 nan 8.370 nan 0.000 0.464 155 L N 1.098 121.872 121.223 -0.748 0.000 2.079 155 L HA -0.178 4.162 4.340 0.000 0.000 0.210 155 L C 1.615 178.310 176.870 -0.292 0.000 1.081 155 L CA 1.658 56.191 54.840 -0.511 0.000 0.752 155 L CB -0.844 41.017 42.059 -0.330 0.000 0.896 155 L HN 0.018 nan 8.230 nan 0.000 0.433 156 D N -0.663 119.587 120.400 -0.251 0.000 2.149 156 D HA -0.168 4.472 4.640 0.000 0.000 0.201 156 D C 2.182 178.449 176.300 -0.055 0.000 0.972 156 D CA 0.844 54.775 54.000 -0.116 0.000 0.835 156 D CB 0.116 40.847 40.800 -0.114 0.000 0.966 156 D HN 0.255 nan 8.370 nan 0.000 0.476 157 K N 0.038 120.341 120.400 -0.162 0.000 2.025 157 K HA -0.090 4.230 4.320 0.000 0.000 0.207 157 K C 2.167 178.758 176.600 -0.016 0.000 1.049 157 K CA 0.807 57.072 56.287 -0.038 0.000 0.933 157 K CB -0.257 32.141 32.500 -0.170 0.000 0.714 157 K HN 0.149 nan 8.250 nan 0.000 0.438 158 F N 0.847 120.563 119.950 -0.391 0.000 2.095 158 F HA -0.270 4.258 4.527 0.001 0.000 0.298 158 F C 2.395 178.008 175.800 -0.313 0.000 1.104 158 F CA 0.125 57.694 58.000 -0.718 0.000 1.232 158 F CB -0.306 38.122 39.000 -0.954 0.000 0.987 158 F HN 0.136 nan 8.300 nan 0.000 0.475 159 L N 0.422 121.709 121.223 0.106 0.000 2.012 159 L HA -0.248 4.093 4.340 0.000 0.000 0.210 159 L C 2.167 179.159 176.870 0.203 0.000 1.073 159 L CA 1.860 56.779 54.840 0.132 0.000 0.748 159 L CB -1.226 40.921 42.059 0.147 0.000 0.891 159 L HN 0.350 nan 8.230 nan 0.000 0.431 160 W N -0.266 121.072 121.300 0.063 0.000 2.335 160 W HA -0.281 4.378 4.660 -0.000 0.000 0.311 160 W C 2.244 178.938 176.519 0.293 0.000 1.213 160 W CA 1.735 59.159 57.345 0.132 0.000 1.274 160 W CB -0.872 28.646 29.460 0.097 0.000 1.148 160 W HN 0.189 nan 8.180 nan 0.000 0.498 161 F N 0.629 120.463 119.950 -0.193 0.000 2.102 161 F HA -0.198 4.330 4.527 0.001 0.000 0.298 161 F C 2.438 178.147 175.800 -0.152 0.000 1.105 161 F CA 1.560 59.362 58.000 -0.330 0.000 1.239 161 F CB -1.429 37.563 39.000 -0.013 0.000 0.991 161 F HN -0.116 nan 8.300 nan 0.000 0.474 162 I N -0.188 120.479 120.570 0.162 0.000 2.099 162 I HA -0.321 3.849 4.170 0.000 0.000 0.239 162 I C 2.354 178.485 176.117 0.023 0.000 1.066 162 I CA 1.633 62.964 61.300 0.051 0.000 1.324 162 I CB -0.649 37.329 38.000 -0.038 0.000 1.037 162 I HN 0.156 nan 8.210 nan 0.000 0.401 163 E N 0.639 120.874 120.200 0.058 0.000 2.070 163 E HA -0.209 4.141 4.350 0.000 0.000 0.197 163 E C 2.270 178.893 176.600 0.038 0.000 1.004 163 E CA 1.722 58.164 56.400 0.070 0.000 0.805 163 E CB -0.142 29.637 29.700 0.133 0.000 0.744 163 E HN 0.367 nan 8.360 nan 0.000 0.451 164 S N 0.877 116.571 115.700 -0.009 0.000 2.465 164 S HA -0.085 4.386 4.470 0.000 0.000 0.241 164 S C 1.397 175.945 174.600 -0.087 0.000 1.000 164 S CA 0.577 58.739 58.200 -0.064 0.000 0.964 164 S CB -0.116 62.933 63.200 -0.252 0.000 0.763 164 S HN 0.254 nan 8.310 nan 0.000 0.512 165 N N 0.641 119.288 118.700 -0.087 0.000 2.373 165 N HA 0.187 4.927 4.740 0.000 0.000 0.181 165 N C 0.080 175.571 175.510 -0.032 0.000 1.082 165 N CA 0.201 53.201 53.050 -0.083 0.000 0.885 165 N CB 0.235 38.660 38.487 -0.103 0.000 0.977 165 N HN 0.394 nan 8.380 nan 0.000 0.462 166 I N 3.006 123.572 120.570 -0.007 0.000 2.452 166 I HA -0.015 4.156 4.170 0.000 0.000 0.287 166 I C 0.997 177.121 176.117 0.013 0.000 1.079 166 I CA -0.208 61.099 61.300 0.013 0.000 1.387 166 I CB 0.480 38.497 38.000 0.028 0.000 1.404 166 I HN 0.098 nan 8.210 nan 0.000 0.522 167 E N 0.000 120.207 120.200 0.012 0.000 2.725 167 E HA 0.000 4.350 4.350 0.000 0.000 0.291 167 E CA 0.000 56.407 56.400 0.012 0.000 0.976 167 E CB 0.000 29.705 29.700 0.008 0.000 0.812 167 E HN 0.000 nan 8.360 nan 0.000 0.440