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 3dpf_1_A DATA FIRST_RESID 80 DATA SEQUENCE MLTPGNPKWE RTNLTYRIRN YTPQLSEAEV ERAIKDAFEL WSVASPLIFT DATA SEQUENCE RISQGEADIN IAFYQRDHGD NSPFDGPNGI LAHAFQPGQG IGGDAHFDAE DATA SEQUENCE ETWTNTSANY NLFLVAAHEF GHSLGLAHSS DPGALMYPNY AFRETSNYSL DATA SEQUENCE PQDDIDGIQA IYG 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 80 M HA 0.000 nan 4.480 nan 0.000 0.227 80 M C 0.000 176.324 176.300 0.040 0.000 1.140 80 M CA 0.000 55.336 55.300 0.061 0.000 0.988 80 M CB 0.000 32.647 32.600 0.079 0.000 1.302 81 L N 1.080 122.314 121.223 0.019 0.000 2.307 81 L HA 0.484 4.821 4.340 -0.005 0.000 0.282 81 L C 0.647 177.512 176.870 -0.007 0.000 1.051 81 L CA 0.322 55.161 54.840 -0.003 0.000 0.804 81 L CB 1.559 43.605 42.059 -0.022 0.000 1.197 81 L HN -0.011 nan 8.230 nan 0.000 0.431 82 T N 5.234 119.781 114.554 -0.013 0.000 2.934 82 T HA 0.109 4.456 4.350 -0.005 0.000 0.306 82 T C -2.260 172.418 174.700 -0.035 0.000 1.042 82 T CA -0.513 61.574 62.100 -0.021 0.000 1.145 82 T CB 0.108 68.962 68.868 -0.023 0.000 0.982 82 T HN 0.406 nan 8.240 nan 0.000 0.544 83 P HA 0.088 nan 4.420 nan 0.000 0.264 83 P C 0.887 178.160 177.300 -0.046 0.000 1.183 83 P CA 0.504 63.581 63.100 -0.038 0.000 0.763 83 P CB 0.317 31.993 31.700 -0.039 0.000 0.807 84 G N 3.110 111.884 108.800 -0.043 0.000 2.176 84 G HA2 -0.262 3.695 3.960 -0.005 0.000 0.232 84 G HA3 -0.262 3.695 3.960 -0.005 0.000 0.232 84 G C 0.484 175.351 174.900 -0.056 0.000 0.986 84 G CA 0.010 45.082 45.100 -0.048 0.000 0.643 84 G HN 0.588 nan 8.290 nan 0.000 0.522 85 N N -0.280 118.385 118.700 -0.057 0.000 2.716 85 N HA -0.130 4.607 4.740 -0.005 0.000 0.250 85 N C -2.003 173.454 175.510 -0.088 0.000 1.033 85 N CA 1.556 54.563 53.050 -0.070 0.000 0.727 85 N CB -1.000 37.449 38.487 -0.065 0.000 0.950 85 N HN 0.666 nan 8.380 nan 0.000 0.541 86 P HA 0.144 nan 4.420 nan 0.000 0.276 86 P C -0.088 177.124 177.300 -0.146 0.000 1.243 86 P CA 0.330 63.354 63.100 -0.126 0.000 0.768 86 P CB 0.812 32.431 31.700 -0.135 0.000 0.856 87 K N 1.934 122.248 120.400 -0.143 0.000 2.480 87 K HA 0.504 4.821 4.320 -0.005 0.000 0.258 87 K C -1.137 175.456 176.600 -0.012 0.000 0.990 87 K CA -1.074 55.172 56.287 -0.068 0.000 0.857 87 K CB 1.078 33.496 32.500 -0.137 0.000 1.384 87 K HN 0.169 nan 8.250 nan 0.000 0.446 88 W N 1.399 122.869 121.300 0.283 0.000 2.218 88 W HA 0.159 4.816 4.660 -0.005 0.000 0.326 88 W C 1.008 177.630 176.519 0.170 0.000 1.276 88 W CA -0.176 57.276 57.345 0.178 0.000 1.210 88 W CB 0.706 30.227 29.460 0.102 0.000 1.143 88 W HN 0.617 nan 8.180 nan 0.000 0.563 89 E N 2.087 122.482 120.200 0.325 0.000 2.489 89 E HA 0.076 4.423 4.350 -0.005 0.000 0.193 89 E C 0.111 176.813 176.600 0.169 0.000 1.057 89 E CA 0.404 56.924 56.400 0.199 0.000 0.866 89 E CB 0.183 29.956 29.700 0.122 0.000 0.916 89 E HN 0.458 nan 8.360 nan 0.000 0.500 90 R N -0.929 119.684 120.500 0.188 0.000 2.744 90 R HA 0.265 4.602 4.340 -0.005 0.000 0.279 90 R C 0.967 177.252 176.300 -0.026 0.000 0.977 90 R CA -0.108 56.029 56.100 0.063 0.000 0.906 90 R CB 1.283 31.597 30.300 0.023 0.000 1.197 90 R HN -0.070 nan 8.270 nan 0.000 0.463 91 T N -2.899 111.598 114.554 -0.096 0.000 3.051 91 T HA -0.005 4.342 4.350 -0.005 0.000 0.255 91 T C 0.627 175.126 174.700 -0.336 0.000 1.085 91 T CA 0.171 62.139 62.100 -0.219 0.000 1.109 91 T CB -0.029 68.749 68.868 -0.150 0.000 0.921 91 T HN 0.561 nan 8.240 nan 0.000 0.488 92 N N 1.226 119.770 118.700 -0.261 0.000 2.437 92 N HA 0.398 5.135 4.740 -0.005 0.000 0.243 92 N C -0.983 174.328 175.510 -0.333 0.000 1.041 92 N CA -0.421 52.456 53.050 -0.288 0.000 0.940 92 N CB 0.307 38.684 38.487 -0.183 0.000 1.133 92 N HN 0.302 nan 8.380 nan 0.000 0.506 93 L N 1.982 122.929 121.223 -0.460 0.000 2.330 93 L HA 0.519 4.856 4.340 -0.005 0.000 0.271 93 L C 0.474 177.173 176.870 -0.286 0.000 1.013 93 L CA -0.917 53.655 54.840 -0.447 0.000 0.816 93 L CB 2.005 43.680 42.059 -0.639 0.000 1.287 93 L HN 0.469 nan 8.230 nan 0.000 0.435 94 T N -1.651 112.769 114.554 -0.224 0.000 2.918 94 T HA 0.686 5.033 4.350 -0.005 0.000 0.286 94 T C -0.843 173.818 174.700 -0.065 0.000 1.026 94 T CA -0.638 61.373 62.100 -0.149 0.000 1.031 94 T CB 1.662 70.446 68.868 -0.140 0.000 1.046 94 T HN 0.516 nan 8.240 nan 0.000 0.479 95 Y N -0.507 119.696 120.300 -0.163 0.000 2.581 95 Y HA 0.832 5.379 4.550 -0.005 0.000 0.345 95 Y C -0.771 175.119 175.900 -0.016 0.000 1.036 95 Y CA -1.506 56.537 58.100 -0.094 0.000 1.042 95 Y CB 1.870 40.240 38.460 -0.150 0.000 1.289 95 Y HN 0.912 nan 8.280 nan 0.000 0.471 96 R N 3.456 124.047 120.500 0.152 0.000 2.564 96 R HA 0.510 4.847 4.340 -0.005 0.000 0.284 96 R C -1.978 174.418 176.300 0.159 0.000 1.031 96 R CA -0.751 55.382 56.100 0.055 0.000 0.904 96 R CB 1.653 31.965 30.300 0.020 0.000 1.199 96 R HN 0.996 nan 8.270 nan 0.000 0.443 97 I N 5.953 126.593 120.570 0.116 0.000 2.308 97 I HA 0.178 4.345 4.170 -0.005 0.000 0.293 97 I C 1.566 177.646 176.117 -0.063 0.000 1.078 97 I CA -0.192 61.112 61.300 0.006 0.000 1.292 97 I CB 1.092 39.031 38.000 -0.102 0.000 1.423 97 I HN 0.536 nan 8.210 nan 0.000 0.493 98 R N 3.898 124.379 120.500 -0.031 0.000 2.090 98 R HA -0.031 4.306 4.340 -0.005 0.000 0.228 98 R C 0.195 176.490 176.300 -0.008 0.000 1.110 98 R CA 0.884 56.989 56.100 0.008 0.000 0.973 98 R CB -0.180 30.153 30.300 0.054 0.000 0.869 98 R HN 0.748 nan 8.270 nan 0.000 0.440 99 N N -1.742 116.905 118.700 -0.089 0.000 2.853 99 N HA 0.158 4.896 4.740 -0.005 0.000 0.258 99 N C -1.320 174.079 175.510 -0.184 0.000 1.444 99 N CA -0.758 52.285 53.050 -0.012 0.000 0.837 99 N CB 0.574 39.107 38.487 0.077 0.000 1.489 99 N HN -0.181 nan 8.380 nan 0.000 0.529 100 Y N -1.514 118.788 120.300 0.003 0.000 2.686 100 Y HA 0.681 5.228 4.550 -0.005 0.000 0.330 100 Y C 0.385 175.955 175.900 -0.549 0.000 1.082 100 Y CA -0.863 57.109 58.100 -0.214 0.000 1.158 100 Y CB 1.819 40.195 38.460 -0.140 0.000 1.333 100 Y HN 0.612 nan 8.280 nan 0.000 0.519 101 T N 1.495 115.665 114.554 -0.640 0.000 2.779 101 T HA 0.355 4.703 4.350 -0.005 0.000 0.280 101 T C -2.275 172.294 174.700 -0.218 0.000 0.987 101 T CA -2.262 59.480 62.100 -0.597 0.000 0.966 101 T CB 0.985 69.314 68.868 -0.898 0.000 0.933 101 T HN 0.313 nan 8.240 nan 0.000 0.442 102 P HA 0.004 nan 4.420 nan 0.000 0.228 102 P C 0.991 178.267 177.300 -0.041 0.000 1.151 102 P CA 0.809 63.875 63.100 -0.058 0.000 0.770 102 P CB 0.162 31.843 31.700 -0.031 0.000 0.786 103 Q N -1.349 118.433 119.800 -0.030 0.000 2.432 103 Q HA 0.110 4.448 4.340 -0.005 0.000 0.205 103 Q C 0.466 176.466 176.000 0.000 0.000 0.945 103 Q CA 0.501 56.306 55.803 0.002 0.000 0.924 103 Q CB 0.081 28.851 28.738 0.052 0.000 1.016 103 Q HN 0.310 nan 8.270 nan 0.000 0.503 104 L N -0.488 120.721 121.223 -0.023 0.000 2.359 104 L HA 0.365 4.702 4.340 -0.005 0.000 0.256 104 L C -0.156 176.692 176.870 -0.036 0.000 1.026 104 L CA -1.082 53.748 54.840 -0.017 0.000 0.828 104 L CB 2.073 44.132 42.059 -0.001 0.000 1.406 104 L HN -0.079 nan 8.230 nan 0.000 0.413 105 S N -1.100 114.580 115.700 -0.033 0.000 2.603 105 S HA 0.190 4.657 4.470 -0.005 0.000 0.268 105 S C 0.670 175.232 174.600 -0.064 0.000 1.317 105 S CA -0.481 57.685 58.200 -0.058 0.000 1.012 105 S CB 1.337 64.508 63.200 -0.048 0.000 0.926 105 S HN 0.730 nan 8.310 nan 0.000 0.539 106 E N 1.333 121.436 120.200 -0.160 0.000 2.085 106 E HA -0.183 4.164 4.350 -0.005 0.000 0.194 106 E C 2.305 178.881 176.600 -0.040 0.000 0.994 106 E CA 1.380 57.621 56.400 -0.265 0.000 0.801 106 E CB -0.461 28.897 29.700 -0.570 0.000 0.743 106 E HN 0.847 nan 8.360 nan 0.000 0.453 107 A N 1.127 123.923 122.820 -0.041 0.000 1.933 107 A HA -0.242 4.075 4.320 -0.005 0.000 0.218 107 A C 1.868 179.474 177.584 0.036 0.000 1.175 107 A CA 1.487 53.530 52.037 0.009 0.000 0.628 107 A CB -0.352 18.642 19.000 -0.010 0.000 0.814 107 A HN 0.192 nan 8.150 nan 0.000 0.444 108 E N -0.527 119.687 120.200 0.023 0.000 2.107 108 E HA -0.081 4.267 4.350 -0.005 0.000 0.191 108 E C 1.943 178.576 176.600 0.055 0.000 0.982 108 E CA 1.074 57.491 56.400 0.027 0.000 0.809 108 E CB -0.160 29.546 29.700 0.010 0.000 0.756 108 E HN 0.416 nan 8.360 nan 0.000 0.459 109 V N 1.345 121.314 119.914 0.091 0.000 2.379 109 V HA -0.227 3.890 4.120 -0.005 0.000 0.245 109 V C 1.955 178.133 176.094 0.140 0.000 1.044 109 V CA 1.777 64.146 62.300 0.115 0.000 1.036 109 V CB -0.379 31.577 31.823 0.222 0.000 0.664 109 V HN 0.195 nan 8.190 nan 0.000 0.453 110 E N -0.027 120.295 120.200 0.203 0.000 2.085 110 E HA -0.273 4.074 4.350 -0.005 0.000 0.194 110 E C 2.371 179.071 176.600 0.166 0.000 0.994 110 E CA 1.424 57.952 56.400 0.214 0.000 0.801 110 E CB -0.190 29.640 29.700 0.216 0.000 0.743 110 E HN 0.333 nan 8.360 nan 0.000 0.453 111 R N 1.035 121.604 120.500 0.115 0.000 2.092 111 R HA -0.039 4.298 4.340 -0.005 0.000 0.231 111 R C 1.890 178.244 176.300 0.090 0.000 1.119 111 R CA 1.612 57.764 56.100 0.086 0.000 0.970 111 R CB -0.643 29.680 30.300 0.039 0.000 0.864 111 R HN 0.146 nan 8.270 nan 0.000 0.440 112 A N 0.943 123.815 122.820 0.088 0.000 1.877 112 A HA -0.074 4.243 4.320 -0.005 0.000 0.216 112 A C 2.054 179.731 177.584 0.154 0.000 1.186 112 A CA 1.525 53.640 52.037 0.129 0.000 0.620 112 A CB -0.490 18.557 19.000 0.078 0.000 0.822 112 A HN 0.287 nan 8.150 nan 0.000 0.443 113 I N 0.083 120.703 120.570 0.084 0.000 2.226 113 I HA -0.204 3.963 4.170 -0.005 0.000 0.245 113 I C 2.351 178.560 176.117 0.152 0.000 1.100 113 I CA 1.891 63.231 61.300 0.067 0.000 1.374 113 I CB -1.233 36.824 38.000 0.095 0.000 1.057 113 I HN 0.448 nan 8.210 nan 0.000 0.413 114 K N 0.965 121.492 120.400 0.211 0.000 2.002 114 K HA -0.216 4.101 4.320 -0.005 0.000 0.209 114 K C 1.698 178.449 176.600 0.252 0.000 1.048 114 K CA 1.881 58.321 56.287 0.256 0.000 0.930 114 K CB 0.008 32.645 32.500 0.228 0.000 0.714 114 K HN 0.186 nan 8.250 nan 0.000 0.438 115 D N 0.293 120.830 120.400 0.228 0.000 2.144 115 D HA -0.129 4.509 4.640 -0.005 0.000 0.199 115 D C 1.760 178.323 176.300 0.439 0.000 0.984 115 D CA 1.235 55.393 54.000 0.263 0.000 0.834 115 D CB -0.204 40.646 40.800 0.084 0.000 0.955 115 D HN 0.377 nan 8.370 nan 0.000 0.465 116 A N 0.312 123.366 122.820 0.391 0.000 1.902 116 A HA -0.170 4.147 4.320 -0.005 0.000 0.217 116 A C 2.000 179.696 177.584 0.186 0.000 1.181 116 A CA 1.005 53.113 52.037 0.119 0.000 0.623 116 A CB -0.879 18.020 19.000 -0.169 0.000 0.818 116 A HN 0.119 nan 8.150 nan 0.000 0.443 117 F N -0.071 119.977 119.950 0.163 0.000 2.186 117 F HA -0.049 4.475 4.527 -0.005 0.000 0.299 117 F C 2.296 178.182 175.800 0.144 0.000 1.090 117 F CA 1.516 59.457 58.000 -0.098 0.000 1.307 117 F CB -0.484 38.189 39.000 -0.545 0.000 1.019 117 F HN 0.365 nan 8.300 nan 0.000 0.489 118 E N 0.704 121.124 120.200 0.366 0.000 2.209 118 E HA -0.183 4.164 4.350 -0.005 0.000 0.196 118 E C 2.032 178.777 176.600 0.242 0.000 0.993 118 E CA 1.173 57.753 56.400 0.299 0.000 0.819 118 E CB -0.515 29.321 29.700 0.226 0.000 0.745 118 E HN 0.441 nan 8.360 nan 0.000 0.477 119 L N -0.977 120.354 121.223 0.180 0.000 2.042 119 L HA -0.164 4.173 4.340 -0.005 0.000 0.210 119 L C 2.130 178.966 176.870 -0.057 0.000 1.076 119 L CA 1.665 56.497 54.840 -0.013 0.000 0.749 119 L CB -0.487 41.438 42.059 -0.222 0.000 0.893 119 L HN 0.313 nan 8.230 nan 0.000 0.432 120 W N -0.443 120.985 121.300 0.214 0.000 2.453 120 W HA -0.117 4.542 4.660 -0.001 0.000 0.289 120 W C 3.028 179.708 176.519 0.269 0.000 1.215 120 W CA 0.920 58.411 57.345 0.244 0.000 1.297 120 W CB -0.553 29.088 29.460 0.301 0.000 1.113 120 W HN 0.172 nan 8.180 nan 0.000 0.551 121 S N 0.818 116.851 115.700 0.555 0.000 2.368 121 S HA -0.224 4.243 4.470 -0.005 0.000 0.225 121 S C 1.864 176.588 174.600 0.207 0.000 1.030 121 S CA 1.562 59.976 58.200 0.356 0.000 0.999 121 S CB -1.420 61.992 63.200 0.354 0.000 0.844 121 S HN 0.229 nan 8.310 nan 0.000 0.459 122 V N -1.234 118.790 119.914 0.184 0.000 3.383 122 V HA 0.537 4.654 4.120 -0.005 0.000 0.272 122 V C 1.549 177.709 176.094 0.109 0.000 1.181 122 V CA 0.858 63.230 62.300 0.120 0.000 1.171 122 V CB -1.125 30.755 31.823 0.096 0.000 0.800 122 V HN 0.637 nan 8.190 nan 0.000 0.515 123 A N -0.122 122.786 122.820 0.147 0.000 2.609 123 A HA 0.723 5.040 4.320 -0.005 0.000 0.286 123 A C 0.694 178.383 177.584 0.175 0.000 1.138 123 A CA 0.471 52.593 52.037 0.141 0.000 0.960 123 A CB 0.108 19.187 19.000 0.132 0.000 1.208 123 A HN 0.973 nan 8.150 nan 0.000 0.541 124 S N -2.001 113.797 115.700 0.163 0.000 2.727 124 S HA 0.599 5.066 4.470 -0.005 0.000 0.278 124 S C -2.969 171.674 174.600 0.072 0.000 1.186 124 S CA -0.633 57.656 58.200 0.148 0.000 0.836 124 S CB 0.721 64.041 63.200 0.201 0.000 1.186 124 S HN -0.128 nan 8.310 nan 0.000 0.499 125 P HA 0.367 nan 4.420 nan 0.000 0.251 125 P C -0.240 176.980 177.300 -0.132 0.000 1.223 125 P CA -0.090 62.995 63.100 -0.025 0.000 0.796 125 P CB -0.084 31.617 31.700 0.002 0.000 1.068 126 L N 0.543 121.640 121.223 -0.210 0.000 2.525 126 L HA 0.053 4.390 4.340 -0.005 0.000 0.278 126 L C 0.457 176.997 176.870 -0.549 0.000 1.218 126 L CA 0.587 55.139 54.840 -0.480 0.000 0.878 126 L CB 0.003 41.706 42.059 -0.594 0.000 1.127 126 L HN -0.067 nan 8.230 nan 0.000 0.492 127 I N 3.342 123.493 120.570 -0.699 0.000 2.436 127 I HA 0.308 4.475 4.170 -0.005 0.000 0.289 127 I C -0.878 174.788 176.117 -0.752 0.000 1.010 127 I CA -0.360 60.624 61.300 -0.526 0.000 1.098 127 I CB 1.615 39.445 38.000 -0.282 0.000 1.266 127 I HN 0.281 nan 8.210 nan 0.000 0.434 128 F N 3.567 123.389 119.950 -0.213 0.000 2.411 128 F HA 0.438 4.961 4.527 -0.006 0.000 0.352 128 F C 0.418 176.130 175.800 -0.145 0.000 1.123 128 F CA -0.573 57.228 58.000 -0.331 0.000 1.044 128 F CB 1.822 40.396 39.000 -0.708 0.000 1.135 128 F HN 0.233 nan 8.300 nan 0.000 0.461 129 T N 3.859 118.402 114.554 -0.017 0.000 2.792 129 T HA 0.358 4.706 4.350 -0.005 0.000 0.280 129 T C -0.200 174.312 174.700 -0.314 0.000 0.990 129 T CA -0.746 61.298 62.100 -0.093 0.000 0.960 129 T CB 1.173 69.968 68.868 -0.123 0.000 0.939 129 T HN 0.506 nan 8.240 nan 0.000 0.439 130 R N 3.720 123.933 120.500 -0.477 0.000 2.357 130 R HA 0.630 4.967 4.340 -0.005 0.000 0.296 130 R C -0.386 175.664 176.300 -0.417 0.000 1.052 130 R CA -0.478 55.091 56.100 -0.885 0.000 0.988 130 R CB 0.316 30.158 30.300 -0.763 0.000 1.025 130 R HN 0.766 nan 8.270 nan 0.000 0.469 131 I N 0.297 120.645 120.570 -0.370 0.000 2.730 131 I HA 0.373 4.540 4.170 -0.005 0.000 0.298 131 I C -0.307 175.734 176.117 -0.126 0.000 1.089 131 I CA -0.754 60.436 61.300 -0.183 0.000 1.041 131 I CB 2.814 40.733 38.000 -0.135 0.000 1.235 131 I HN 0.473 nan 8.210 nan 0.000 0.423 132 S N 2.144 117.807 115.700 -0.062 0.000 2.524 132 S HA 0.275 4.742 4.470 -0.005 0.000 0.215 132 S C 0.302 174.905 174.600 0.004 0.000 0.986 132 S CA -0.056 58.136 58.200 -0.014 0.000 0.911 132 S CB -0.089 63.115 63.200 0.007 0.000 0.805 132 S HN 0.635 nan 8.310 nan 0.000 0.501 133 Q N -0.526 119.269 119.800 -0.009 0.000 2.482 133 Q HA 0.552 4.889 4.340 -0.005 0.000 0.286 133 Q C -0.052 175.946 176.000 -0.002 0.000 1.007 133 Q CA -0.063 55.743 55.803 0.005 0.000 0.801 133 Q CB 1.788 30.531 28.738 0.008 0.000 1.455 133 Q HN 0.345 nan 8.270 nan 0.000 0.398 134 G N 1.178 109.983 108.800 0.009 0.000 2.685 134 G HA2 -0.164 3.793 3.960 -0.005 0.000 0.387 134 G HA3 -0.164 3.793 3.960 -0.005 0.000 0.387 134 G C -0.959 173.948 174.900 0.013 0.000 1.324 134 G CA -0.650 44.454 45.100 0.007 0.000 0.878 134 G HN 0.407 nan 8.290 nan 0.000 0.527 135 E N 0.589 120.797 120.200 0.013 0.000 2.130 135 E HA 0.628 4.975 4.350 -0.005 0.000 0.284 135 E C 0.609 177.216 176.600 0.013 0.000 1.018 135 E CA 0.471 56.885 56.400 0.024 0.000 0.817 135 E CB 1.062 30.779 29.700 0.028 0.000 1.078 135 E HN 1.071 nan 8.360 nan 0.000 0.396 136 A N 3.759 126.592 122.820 0.021 0.000 2.282 136 A HA 0.353 4.670 4.320 -0.005 0.000 0.324 136 A C 0.691 178.291 177.584 0.026 0.000 1.119 136 A CA -0.470 51.567 52.037 0.000 0.000 0.880 136 A CB 0.659 19.654 19.000 -0.007 0.000 1.294 136 A HN 0.575 nan 8.150 nan 0.000 0.493 137 D N -0.412 119.972 120.400 -0.026 0.000 2.162 137 D HA 0.042 4.680 4.640 -0.005 0.000 0.203 137 D C 0.071 176.416 176.300 0.074 0.000 0.967 137 D CA 1.578 55.559 54.000 -0.031 0.000 0.840 137 D CB 0.109 40.687 40.800 -0.369 0.000 0.972 137 D HN 0.437 nan 8.370 nan 0.000 0.482 138 I N 1.989 122.596 120.570 0.061 0.000 2.420 138 I HA 0.130 4.297 4.170 -0.005 0.000 0.282 138 I C -0.338 175.905 176.117 0.210 0.000 1.019 138 I CA -0.574 60.823 61.300 0.162 0.000 1.130 138 I CB 1.248 39.326 38.000 0.129 0.000 1.262 138 I HN -0.273 nan 8.210 nan 0.000 0.454 139 N N 7.262 126.094 118.700 0.221 0.000 2.499 139 N HA 0.531 5.268 4.740 -0.005 0.000 0.281 139 N C -0.660 175.019 175.510 0.281 0.000 1.098 139 N CA -0.071 53.118 53.050 0.233 0.000 0.979 139 N CB 2.167 40.797 38.487 0.238 0.000 1.121 139 N HN 0.440 nan 8.380 nan 0.000 0.466 140 I N 1.297 122.013 120.570 0.243 0.000 2.465 140 I HA 0.594 4.762 4.170 -0.005 0.000 0.291 140 I C -0.286 175.855 176.117 0.039 0.000 1.014 140 I CA -0.622 60.809 61.300 0.218 0.000 1.093 140 I CB 1.813 39.941 38.000 0.214 0.000 1.267 140 I HN 0.438 nan 8.210 nan 0.000 0.431 141 A N 5.256 128.034 122.820 -0.069 0.000 2.610 141 A HA 0.812 5.129 4.320 -0.005 0.000 0.291 141 A C -1.816 175.393 177.584 -0.625 0.000 1.086 141 A CA -0.454 51.350 52.037 -0.388 0.000 0.677 141 A CB 1.206 19.828 19.000 -0.630 0.000 1.278 141 A HN 0.454 nan 8.150 nan 0.000 0.414 142 F N 1.167 120.823 119.950 -0.490 0.000 2.402 142 F HA 0.674 5.198 4.527 -0.005 0.000 0.355 142 F C -0.662 174.941 175.800 -0.329 0.000 1.123 142 F CA -0.010 57.816 58.000 -0.290 0.000 1.021 142 F CB 1.296 40.197 39.000 -0.165 0.000 1.160 142 F HN 0.462 nan 8.300 nan 0.000 0.451 143 Y N 0.780 121.179 120.300 0.165 0.000 2.602 143 Y HA 0.530 5.078 4.550 -0.004 0.000 0.342 143 Y C -0.381 175.650 175.900 0.218 0.000 1.029 143 Y CA -1.509 56.651 58.100 0.100 0.000 1.080 143 Y CB 1.784 40.112 38.460 -0.221 0.000 1.284 143 Y HN 0.444 nan 8.280 nan 0.000 0.485 144 Q N 2.289 122.341 119.800 0.420 0.000 2.353 144 Q HA 0.541 4.878 4.340 -0.005 0.000 0.268 144 Q C -0.325 175.899 176.000 0.374 0.000 1.045 144 Q CA -0.688 55.326 55.803 0.352 0.000 0.811 144 Q CB 1.110 29.989 28.738 0.235 0.000 1.305 144 Q HN 0.686 nan 8.270 nan 0.000 0.447 145 R N 1.159 121.887 120.500 0.380 0.000 3.657 145 R HA -0.231 4.106 4.340 -0.005 0.000 0.533 145 R C -0.739 175.740 176.300 0.298 0.000 0.241 145 R CA 1.635 57.912 56.100 0.294 0.000 1.659 145 R CB -2.166 28.238 30.300 0.174 0.000 0.920 145 R HN 0.838 nan 8.270 nan 0.000 0.599 146 D N 3.375 123.852 120.400 0.129 0.000 2.401 146 D HA 0.065 4.702 4.640 -0.005 0.000 0.254 146 D C 0.968 177.269 176.300 0.002 0.000 1.192 146 D CA 0.526 54.517 54.000 -0.014 0.000 0.885 146 D CB 0.097 40.877 40.800 -0.034 0.000 1.147 146 D HN 0.541 nan 8.370 nan 0.000 0.478 147 H N 0.816 119.809 119.070 -0.129 0.000 2.750 147 H HA 0.334 4.887 4.556 -0.005 0.000 0.239 147 H C 1.026 176.169 175.328 -0.310 0.000 1.210 147 H CA -0.163 55.714 56.048 -0.286 0.000 0.936 147 H CB 0.288 29.757 29.762 -0.488 0.000 2.074 147 H HN 0.605 nan 8.280 nan 0.000 0.622 148 G N 2.613 111.238 108.800 -0.291 0.000 2.195 148 G HA2 -0.317 3.640 3.960 -0.005 0.000 0.246 148 G HA3 -0.317 3.640 3.960 -0.005 0.000 0.246 148 G C 0.414 175.215 174.900 -0.165 0.000 0.984 148 G CA 0.449 45.430 45.100 -0.198 0.000 0.633 148 G HN 0.585 nan 8.290 nan 0.000 0.525 149 D N -0.378 119.894 120.400 -0.214 0.000 2.501 149 D HA 0.296 4.933 4.640 -0.005 0.000 0.224 149 D C 0.797 177.053 176.300 -0.073 0.000 1.202 149 D CA -0.120 53.837 54.000 -0.072 0.000 0.829 149 D CB -0.512 40.367 40.800 0.131 0.000 1.023 149 D HN 0.316 nan 8.370 nan 0.000 0.499 150 N N -0.807 117.806 118.700 -0.146 0.000 2.828 150 N HA -0.194 4.543 4.740 -0.005 0.000 0.248 150 N C -1.162 174.271 175.510 -0.128 0.000 1.044 150 N CA 1.128 54.108 53.050 -0.116 0.000 0.851 150 N CB -1.365 37.082 38.487 -0.068 0.000 1.136 150 N HN 0.134 nan 8.380 nan 0.000 0.572 151 S N 0.554 116.145 115.700 -0.183 0.000 2.259 151 S HA 0.334 4.801 4.470 -0.005 0.000 0.181 151 S C -2.595 171.895 174.600 -0.183 0.000 1.589 151 S CA -0.816 57.287 58.200 -0.161 0.000 1.234 151 S CB 2.001 65.053 63.200 -0.247 0.000 1.119 151 S HN 0.180 nan 8.310 nan 0.000 0.458 152 P HA 0.283 nan 4.420 nan 0.000 0.274 152 P C -0.594 176.734 177.300 0.046 0.000 1.231 152 P CA -0.363 62.689 63.100 -0.079 0.000 0.790 152 P CB 0.533 32.220 31.700 -0.021 0.000 0.951 153 F N 1.076 121.191 119.950 0.275 0.000 2.362 153 F HA 0.209 4.733 4.527 -0.005 0.000 0.311 153 F C 1.581 177.445 175.800 0.106 0.000 1.161 153 F CA -0.152 57.951 58.000 0.171 0.000 1.085 153 F CB 0.316 39.402 39.000 0.144 0.000 1.311 153 F HN 0.373 nan 8.300 nan 0.000 0.524 154 D N -0.512 120.066 120.400 0.297 0.000 2.819 154 D HA 0.354 4.991 4.640 -0.005 0.000 0.326 154 D C 0.472 176.826 176.300 0.090 0.000 1.408 154 D CA 0.202 54.294 54.000 0.154 0.000 0.811 154 D CB 0.158 41.026 40.800 0.113 0.000 1.148 154 D HN 0.761 nan 8.370 nan 0.000 0.457 155 G N 1.632 110.484 108.800 0.086 0.000 2.741 155 G HA2 -0.225 3.732 3.960 -0.005 0.000 0.222 155 G HA3 -0.225 3.732 3.960 -0.005 0.000 0.222 155 G C -2.666 172.225 174.900 -0.016 0.000 1.364 155 G CA -0.966 44.156 45.100 0.037 0.000 0.866 155 G HN 0.251 nan 8.290 nan 0.000 0.555 156 P HA 0.093 nan 4.420 nan 0.000 0.263 156 P C 0.703 177.971 177.300 -0.054 0.000 1.175 156 P CA 1.006 64.075 63.100 -0.053 0.000 0.761 156 P CB 0.196 31.879 31.700 -0.029 0.000 0.794 157 N N 0.762 119.409 118.700 -0.088 0.000 4.875 157 N HA -0.256 4.481 4.740 -0.005 0.000 0.299 157 N C 0.860 176.288 175.510 -0.137 0.000 0.905 157 N CA 1.617 54.609 53.050 -0.097 0.000 1.035 157 N CB -1.504 36.995 38.487 0.021 0.000 0.829 157 N HN 0.814 nan 8.380 nan 0.000 0.545 158 G N 0.046 108.789 108.800 -0.095 0.000 2.561 158 G HA2 -0.316 3.641 3.960 -0.005 0.000 0.289 158 G HA3 -0.316 3.641 3.960 -0.005 0.000 0.289 158 G C 0.037 174.875 174.900 -0.104 0.000 1.169 158 G CA 0.382 45.444 45.100 -0.064 0.000 0.980 158 G HN 0.827 nan 8.290 nan 0.000 0.550 159 I N 2.824 123.375 120.570 -0.031 0.000 2.578 159 I HA 0.112 4.279 4.170 -0.005 0.000 0.286 159 I C 1.761 177.801 176.117 -0.130 0.000 1.126 159 I CA 0.094 61.397 61.300 0.006 0.000 1.380 159 I CB 0.365 38.480 38.000 0.191 0.000 1.408 159 I HN 0.393 nan 8.210 nan 0.000 0.532 160 L N 6.148 127.234 121.223 -0.227 0.000 2.209 160 L HA 0.265 4.602 4.340 -0.005 0.000 0.207 160 L C 0.971 177.693 176.870 -0.247 0.000 1.094 160 L CA 0.444 55.080 54.840 -0.340 0.000 0.790 160 L CB -0.281 41.511 42.059 -0.445 0.000 0.932 160 L HN 0.805 nan 8.230 nan 0.000 0.447 161 A N -1.140 121.582 122.820 -0.164 0.000 2.483 161 A HA 0.598 4.915 4.320 -0.005 0.000 0.294 161 A C -1.498 176.075 177.584 -0.018 0.000 1.077 161 A CA -0.585 51.312 52.037 -0.233 0.000 0.633 161 A CB 0.903 19.597 19.000 -0.511 0.000 1.318 161 A HN 0.357 nan 8.150 nan 0.000 0.455 162 H N -1.724 117.336 119.070 -0.017 0.000 3.003 162 H HA 0.830 5.383 4.556 -0.005 0.000 0.327 162 H C -0.854 174.347 175.328 -0.212 0.000 1.353 162 H CA -0.620 55.362 56.048 -0.110 0.000 1.142 162 H CB 1.333 31.019 29.762 -0.127 0.000 1.864 162 H HN 1.930 nan 8.280 nan 0.000 0.529 163 A N 1.444 124.233 122.820 -0.052 0.000 2.549 163 A HA 0.589 4.906 4.320 -0.005 0.000 0.297 163 A C -1.922 175.550 177.584 -0.186 0.000 1.061 163 A CA -0.748 51.273 52.037 -0.026 0.000 0.690 163 A CB 1.544 20.600 19.000 0.093 0.000 1.287 163 A HN 0.382 nan 8.150 nan 0.000 0.402 164 F N 1.221 121.137 119.950 -0.057 0.000 2.397 164 F HA 0.461 4.985 4.527 -0.005 0.000 0.331 164 F C 1.296 177.073 175.800 -0.038 0.000 1.090 164 F CA -0.189 57.763 58.000 -0.079 0.000 1.065 164 F CB 1.323 40.274 39.000 -0.081 0.000 1.184 164 F HN 0.746 nan 8.300 nan 0.000 0.499 165 Q N 1.986 121.840 119.800 0.089 0.000 2.524 165 Q HA 0.243 4.580 4.340 -0.005 0.000 0.246 165 Q C -2.642 173.295 176.000 -0.104 0.000 1.063 165 Q CA -1.779 54.022 55.803 -0.003 0.000 0.945 165 Q CB -0.421 28.285 28.738 -0.054 0.000 1.292 165 Q HN 0.279 nan 8.270 nan 0.000 0.518 166 P HA 0.093 nan 4.420 nan 0.000 0.261 166 P C -0.461 176.379 177.300 -0.767 0.000 1.173 166 P CA 1.061 63.611 63.100 -0.917 0.000 0.760 166 P CB 0.363 31.402 31.700 -1.102 0.000 0.783 167 G N 1.870 110.118 108.800 -0.919 0.000 2.316 167 G HA2 0.389 4.346 3.960 -0.005 0.000 0.296 167 G HA3 0.389 4.346 3.960 -0.005 0.000 0.296 167 G C -1.480 173.294 174.900 -0.209 0.000 1.399 167 G CA -0.847 43.989 45.100 -0.440 0.000 0.833 167 G HN 0.548 nan 8.290 nan 0.000 0.565 168 Q N -0.196 119.559 119.800 -0.075 0.000 2.407 168 Q HA 0.666 5.003 4.340 -0.005 0.000 0.214 168 Q C 1.217 177.220 176.000 0.006 0.000 1.043 168 Q CA 0.697 56.517 55.803 0.027 0.000 0.983 168 Q CB 0.646 29.397 28.738 0.021 0.000 1.211 168 Q HN 2.548 nan 8.270 nan 0.000 0.564 169 G N 0.670 109.486 108.800 0.027 0.000 2.583 169 G HA2 -0.391 3.566 3.960 -0.005 0.000 0.292 169 G HA3 -0.391 3.566 3.960 -0.005 0.000 0.292 169 G C 0.566 175.453 174.900 -0.022 0.000 1.203 169 G CA 0.311 45.407 45.100 -0.006 0.000 0.987 169 G HN 1.085 nan 8.290 nan 0.000 0.554 170 I N 3.220 123.717 120.570 -0.122 0.000 3.083 170 I HA 0.198 4.365 4.170 -0.005 0.000 0.273 170 I C 1.902 177.880 176.117 -0.233 0.000 1.297 170 I CA 0.975 62.130 61.300 -0.243 0.000 1.452 170 I CB -0.863 36.818 38.000 -0.532 0.000 1.078 170 I HN 0.741 nan 8.210 nan 0.000 0.484 171 G N 0.293 109.031 108.800 -0.103 0.000 2.272 171 G HA2 0.296 4.253 3.960 -0.005 0.000 0.247 171 G HA3 0.296 4.253 3.960 -0.005 0.000 0.247 171 G C 1.044 176.044 174.900 0.166 0.000 1.272 171 G CA 0.243 45.332 45.100 -0.018 0.000 0.921 171 G HN 0.645 nan 8.290 nan 0.000 0.495 172 G N 2.327 111.277 108.800 0.249 0.000 2.234 172 G HA2 -0.272 3.685 3.960 -0.005 0.000 0.260 172 G HA3 -0.272 3.685 3.960 -0.005 0.000 0.260 172 G C 0.300 175.413 174.900 0.354 0.000 0.987 172 G CA 0.401 45.766 45.100 0.441 0.000 0.625 172 G HN 0.797 nan 8.290 nan 0.000 0.532 173 D N 1.104 121.662 120.400 0.263 0.000 2.399 173 D HA 0.578 5.216 4.640 -0.005 0.000 0.241 173 D C 0.535 176.924 176.300 0.149 0.000 1.133 173 D CA 1.178 55.299 54.000 0.202 0.000 0.890 173 D CB 1.284 42.162 40.800 0.130 0.000 1.201 173 D HN 0.905 nan 8.370 nan 0.000 0.432 174 A N 2.412 125.307 122.820 0.125 0.000 2.343 174 A HA 0.521 4.838 4.320 -0.005 0.000 0.308 174 A C -1.079 176.502 177.584 -0.006 0.000 1.092 174 A CA -0.762 51.279 52.037 0.007 0.000 0.751 174 A CB 0.908 19.993 19.000 0.142 0.000 1.203 174 A HN 0.508 nan 8.150 nan 0.000 0.452 175 H N 1.070 120.092 119.070 -0.080 0.000 2.524 175 H HA 0.654 5.207 4.556 -0.005 0.000 0.353 175 H C -1.449 173.604 175.328 -0.459 0.000 1.136 175 H CA -1.016 54.977 56.048 -0.092 0.000 1.193 175 H CB 1.166 31.071 29.762 0.238 0.000 1.558 175 H HN 0.506 nan 8.280 nan 0.000 0.515 176 F N 0.364 120.156 119.950 -0.263 0.000 2.495 176 F HA 0.130 4.654 4.527 -0.005 0.000 0.327 176 F C 0.751 176.287 175.800 -0.441 0.000 1.103 176 F CA -1.012 56.715 58.000 -0.455 0.000 0.949 176 F CB 1.215 39.656 39.000 -0.931 0.000 1.142 176 F HN 0.369 nan 8.300 nan 0.000 0.457 177 D N 2.283 122.320 120.400 -0.605 0.000 2.363 177 D HA 0.141 4.778 4.640 -0.005 0.000 0.263 177 D C 0.978 177.382 176.300 0.174 0.000 1.258 177 D CA 0.292 53.897 54.000 -0.659 0.000 0.907 177 D CB 1.391 41.712 40.800 -0.798 0.000 1.107 177 D HN 0.702 nan 8.370 nan 0.000 0.495 178 A N 4.317 127.285 122.820 0.247 0.000 2.178 178 A HA -0.142 4.175 4.320 -0.005 0.000 0.218 178 A C 1.660 179.368 177.584 0.208 0.000 1.157 178 A CA 0.950 53.200 52.037 0.356 0.000 0.689 178 A CB -0.154 19.009 19.000 0.271 0.000 0.787 178 A HN 0.694 nan 8.150 nan 0.000 0.465 179 E N 0.257 120.512 120.200 0.091 0.000 2.489 179 E HA 0.005 4.352 4.350 -0.005 0.000 0.193 179 E C -0.214 176.328 176.600 -0.096 0.000 1.057 179 E CA -0.106 56.302 56.400 0.013 0.000 0.866 179 E CB 0.200 29.910 29.700 0.017 0.000 0.916 179 E HN 0.584 nan 8.360 nan 0.000 0.500 180 E N 0.943 121.011 120.200 -0.220 0.000 2.318 180 E HA 0.138 4.485 4.350 -0.005 0.000 0.265 180 E C -0.230 176.021 176.600 -0.581 0.000 1.069 180 E CA -0.065 56.022 56.400 -0.522 0.000 0.893 180 E CB 1.176 30.231 29.700 -1.076 0.000 1.076 180 E HN -0.170 nan 8.360 nan 0.000 0.414 181 T N 2.094 116.385 114.554 -0.438 0.000 2.723 181 T HA 0.196 4.543 4.350 -0.005 0.000 0.297 181 T C -0.549 173.935 174.700 -0.359 0.000 0.925 181 T CA -0.247 61.684 62.100 -0.281 0.000 1.030 181 T CB -0.104 68.660 68.868 -0.173 0.000 0.905 181 T HN 0.195 nan 8.240 nan 0.000 0.502 182 W N 2.912 124.229 121.300 0.029 0.000 2.391 182 W HA 0.500 5.156 4.660 -0.006 0.000 0.311 182 W C 0.890 177.408 176.519 -0.003 0.000 1.087 182 W CA -0.785 56.583 57.345 0.037 0.000 1.209 182 W CB 1.167 30.645 29.460 0.029 0.000 1.273 182 W HN 0.631 nan 8.180 nan 0.000 0.482 183 T N -1.190 113.509 114.554 0.241 0.000 2.864 183 T HA 0.387 4.734 4.350 -0.005 0.000 0.289 183 T C -0.037 174.713 174.700 0.084 0.000 1.082 183 T CA -1.032 61.126 62.100 0.097 0.000 1.009 183 T CB 1.449 70.315 68.868 -0.004 0.000 1.234 183 T HN 0.586 nan 8.240 nan 0.000 0.526 184 N N -0.608 118.097 118.700 0.009 0.000 2.351 184 N HA 0.280 5.017 4.740 -0.005 0.000 0.254 184 N C 0.284 175.736 175.510 -0.095 0.000 1.241 184 N CA -0.643 52.396 53.050 -0.019 0.000 0.883 184 N CB 0.755 39.230 38.487 -0.019 0.000 1.202 184 N HN 0.826 nan 8.380 nan 0.000 0.512 185 T N -3.109 111.354 114.554 -0.151 0.000 2.718 185 T HA 0.276 4.623 4.350 -0.005 0.000 0.267 185 T C 1.173 175.568 174.700 -0.509 0.000 0.957 185 T CA -0.094 61.865 62.100 -0.235 0.000 1.025 185 T CB 1.013 69.792 68.868 -0.147 0.000 1.355 185 T HN 0.035 nan 8.240 nan 0.000 0.572 186 S N -0.471 114.933 115.700 -0.493 0.000 2.562 186 S HA 0.386 4.853 4.470 -0.005 0.000 0.221 186 S C 1.058 175.455 174.600 -0.339 0.000 0.975 186 S CA -0.146 57.640 58.200 -0.690 0.000 0.918 186 S CB -0.888 62.191 63.200 -0.200 0.000 0.772 186 S HN 1.086 nan 8.310 nan 0.000 0.531 187 A N 2.247 124.925 122.820 -0.236 0.000 2.407 187 A HA 0.471 4.789 4.320 -0.005 0.000 0.248 187 A C 0.094 177.553 177.584 -0.208 0.000 1.082 187 A CA -0.673 51.258 52.037 -0.176 0.000 0.785 187 A CB -0.044 18.869 19.000 -0.145 0.000 1.020 187 A HN 0.403 nan 8.150 nan 0.000 0.489 188 N N 0.592 119.095 118.700 -0.329 0.000 2.447 188 N HA 0.241 4.978 4.740 -0.005 0.000 0.263 188 N C -1.366 173.839 175.510 -0.509 0.000 1.226 188 N CA 1.016 53.632 53.050 -0.722 0.000 0.906 188 N CB -0.090 37.570 38.487 -1.377 0.000 1.060 188 N HN 0.529 nan 8.380 nan 0.000 0.468 189 Y N 0.261 120.434 120.300 -0.211 0.000 2.391 189 Y HA 0.229 4.776 4.550 -0.005 0.000 0.341 189 Y C 0.651 176.629 175.900 0.131 0.000 0.965 189 Y CA -0.959 57.048 58.100 -0.155 0.000 1.067 189 Y CB 1.288 39.452 38.460 -0.494 0.000 1.199 189 Y HN 0.421 nan 8.280 nan 0.000 0.450 190 N N 3.648 122.585 118.700 0.396 0.000 2.438 190 N HA -0.054 4.683 4.740 -0.005 0.000 0.267 190 N C 0.770 176.573 175.510 0.488 0.000 1.222 190 N CA 0.120 53.386 53.050 0.360 0.000 0.930 190 N CB 0.903 39.557 38.487 0.279 0.000 1.083 190 N HN 0.831 nan 8.380 nan 0.000 0.476 191 L N 6.749 128.220 121.223 0.414 0.000 2.012 191 L HA -0.120 4.217 4.340 -0.005 0.000 0.210 191 L C 1.966 178.893 176.870 0.095 0.000 1.073 191 L CA 1.732 56.691 54.840 0.198 0.000 0.748 191 L CB -1.109 40.953 42.059 0.004 0.000 0.891 191 L HN 0.682 nan 8.230 nan 0.000 0.431 192 F N -0.469 119.498 119.950 0.028 0.000 2.091 192 F HA -0.282 4.242 4.527 -0.005 0.000 0.299 192 F C 2.228 178.059 175.800 0.052 0.000 1.103 192 F CA 2.129 60.126 58.000 -0.005 0.000 1.228 192 F CB -0.556 38.447 39.000 0.004 0.000 0.984 192 F HN 0.126 nan 8.300 nan 0.000 0.477 193 L N -0.441 120.773 121.223 -0.014 0.000 2.027 193 L HA -0.174 4.163 4.340 -0.005 0.000 0.206 193 L C 2.361 179.257 176.870 0.043 0.000 1.074 193 L CA 1.366 56.164 54.840 -0.069 0.000 0.745 193 L CB -0.465 41.787 42.059 0.323 0.000 0.898 193 L HN 0.091 nan 8.230 nan 0.000 0.433 194 V N 0.103 120.159 119.914 0.238 0.000 2.343 194 V HA -0.296 3.822 4.120 -0.005 0.000 0.247 194 V C 2.746 178.894 176.094 0.090 0.000 1.051 194 V CA 1.707 64.159 62.300 0.252 0.000 1.036 194 V CB -0.925 31.149 31.823 0.418 0.000 0.654 194 V HN 0.569 nan 8.190 nan 0.000 0.451 195 A N 0.056 122.832 122.820 -0.074 0.000 1.877 195 A HA -0.113 4.204 4.320 -0.005 0.000 0.216 195 A C 2.465 179.553 177.584 -0.826 0.000 1.186 195 A CA 2.079 53.831 52.037 -0.473 0.000 0.620 195 A CB -0.920 17.678 19.000 -0.670 0.000 0.822 195 A HN 0.570 nan 8.150 nan 0.000 0.443 196 A N -0.873 121.622 122.820 -0.541 0.000 1.917 196 A HA -0.250 4.067 4.320 -0.005 0.000 0.219 196 A C 2.022 179.654 177.584 0.079 0.000 1.182 196 A CA 2.322 54.203 52.037 -0.259 0.000 0.633 196 A CB -0.959 17.773 19.000 -0.446 0.000 0.819 196 A HN 0.821 nan 8.150 nan 0.000 0.448 197 H N -0.517 118.520 119.070 -0.055 0.000 2.293 197 H HA -0.093 4.460 4.556 -0.005 0.000 0.300 197 H C 2.028 177.370 175.328 0.023 0.000 1.082 197 H CA 1.837 57.922 56.048 0.061 0.000 1.308 197 H CB 0.051 29.859 29.762 0.076 0.000 1.375 197 H HN 0.363 nan 8.280 nan 0.000 0.495 198 E N 0.156 120.396 120.200 0.067 0.000 2.118 198 E HA -0.156 4.191 4.350 -0.005 0.000 0.195 198 E C 2.062 178.704 176.600 0.069 0.000 0.992 198 E CA 0.753 57.173 56.400 0.034 0.000 0.804 198 E CB -0.409 29.166 29.700 -0.208 0.000 0.741 198 E HN 0.511 nan 8.360 nan 0.000 0.458 199 F N 0.620 120.518 119.950 -0.087 0.000 2.269 199 F HA -0.002 4.521 4.527 -0.005 0.000 0.301 199 F C 2.431 178.004 175.800 -0.379 0.000 1.082 199 F CA 0.830 58.701 58.000 -0.214 0.000 1.360 199 F CB -1.422 37.351 39.000 -0.378 0.000 1.041 199 F HN 0.059 nan 8.300 nan 0.000 0.512 200 G N -0.524 108.117 108.800 -0.265 0.000 2.446 200 G HA2 -0.251 3.706 3.960 -0.005 0.000 0.217 200 G HA3 -0.251 3.706 3.960 -0.005 0.000 0.217 200 G C 1.634 176.331 174.900 -0.338 0.000 1.168 200 G CA 0.958 45.686 45.100 -0.620 0.000 0.771 200 G HN 0.339 nan 8.290 nan 0.000 0.551 201 H N 0.589 119.581 119.070 -0.129 0.000 2.387 201 H HA 0.022 4.575 4.556 -0.004 0.000 0.299 201 H C 2.961 178.292 175.328 0.005 0.000 1.090 201 H CA 1.317 57.320 56.048 -0.075 0.000 1.332 201 H CB -0.344 29.374 29.762 -0.073 0.000 1.386 201 H HN 0.278 nan 8.280 nan 0.000 0.516 202 S N 0.309 116.129 115.700 0.199 0.000 2.442 202 S HA -0.034 4.433 4.470 -0.005 0.000 0.236 202 S C 2.149 176.977 174.600 0.379 0.000 1.007 202 S CA 0.505 58.877 58.200 0.287 0.000 0.965 202 S CB -0.028 63.366 63.200 0.322 0.000 0.773 202 S HN 0.283 nan 8.310 nan 0.000 0.504 203 L N -0.268 121.082 121.223 0.211 0.000 2.585 203 L HA 0.274 4.611 4.340 -0.005 0.000 0.226 203 L C 1.589 178.622 176.870 0.271 0.000 1.113 203 L CA 0.457 55.488 54.840 0.318 0.000 0.876 203 L CB 0.078 42.178 42.059 0.067 0.000 1.072 203 L HN 0.472 nan 8.230 nan 0.000 0.468 204 G N 0.140 109.003 108.800 0.105 0.000 2.175 204 G HA2 -0.181 3.776 3.960 -0.005 0.000 0.182 204 G HA3 -0.181 3.776 3.960 -0.005 0.000 0.182 204 G C -0.002 174.902 174.900 0.006 0.000 1.003 204 G CA -0.597 44.525 45.100 0.037 0.000 0.666 204 G HN 0.101 nan 8.290 nan 0.000 0.506 205 L N 0.957 122.167 121.223 -0.021 0.000 2.334 205 L HA 0.746 5.083 4.340 -0.005 0.000 0.277 205 L C 1.010 177.876 176.870 -0.007 0.000 1.075 205 L CA -0.220 54.599 54.840 -0.035 0.000 0.804 205 L CB 1.506 43.512 42.059 -0.087 0.000 1.174 205 L HN 0.320 nan 8.230 nan 0.000 0.438 206 A N 2.142 124.976 122.820 0.024 0.000 2.298 206 A HA 0.430 4.747 4.320 -0.005 0.000 0.302 206 A C -0.366 177.283 177.584 0.108 0.000 1.177 206 A CA -0.460 51.611 52.037 0.057 0.000 0.912 206 A CB 0.246 19.269 19.000 0.038 0.000 1.331 206 A HN 0.779 nan 8.150 nan 0.000 0.504 207 H N -0.411 118.728 119.070 0.114 0.000 2.690 207 H HA 0.335 4.889 4.556 -0.005 0.000 0.365 207 H C 0.270 175.649 175.328 0.086 0.000 1.142 207 H CA 0.483 56.591 56.048 0.100 0.000 1.417 207 H CB 0.832 30.657 29.762 0.105 0.000 1.446 207 H HN 0.568 nan 8.280 nan 0.000 0.599 208 S N 0.280 116.122 115.700 0.237 0.000 2.593 208 S HA 0.118 4.585 4.470 -0.005 0.000 0.297 208 S C 0.878 175.612 174.600 0.224 0.000 1.112 208 S CA -0.492 57.824 58.200 0.195 0.000 1.043 208 S CB 1.054 64.365 63.200 0.185 0.000 1.054 208 S HN 0.729 nan 8.310 nan 0.000 0.516 209 S N 1.625 117.444 115.700 0.198 0.000 2.575 209 S HA 0.124 4.591 4.470 -0.005 0.000 0.215 209 S C 0.107 174.869 174.600 0.269 0.000 0.966 209 S CA -0.252 58.089 58.200 0.233 0.000 0.911 209 S CB -0.219 63.066 63.200 0.142 0.000 0.780 209 S HN 0.712 nan 8.310 nan 0.000 0.514 210 D N 3.626 124.145 120.400 0.199 0.000 2.336 210 D HA 0.223 4.860 4.640 -0.005 0.000 0.249 210 D C -1.374 174.823 176.300 -0.173 0.000 1.213 210 D CA -2.307 51.715 54.000 0.037 0.000 0.870 210 D CB 1.546 42.362 40.800 0.026 0.000 1.076 210 D HN 0.071 nan 8.370 nan 0.000 0.483 211 P HA -0.055 nan 4.420 nan 0.000 0.229 211 P C 0.907 177.791 177.300 -0.694 0.000 1.150 211 P CA 0.588 62.924 63.100 -1.274 0.000 0.765 211 P CB 0.297 31.540 31.700 -0.762 0.000 0.783 212 G N -1.035 107.561 108.800 -0.340 0.000 3.159 212 G HA2 0.373 4.330 3.960 -0.005 0.000 0.232 212 G HA3 0.373 4.330 3.960 -0.005 0.000 0.232 212 G C 0.572 175.402 174.900 -0.116 0.000 1.116 212 G CA 0.236 45.214 45.100 -0.204 0.000 0.767 212 G HN 0.437 nan 8.290 nan 0.000 0.547 213 A N 0.214 122.997 122.820 -0.061 0.000 2.340 213 A HA 0.546 4.863 4.320 -0.005 0.000 0.268 213 A C 1.336 178.967 177.584 0.078 0.000 1.100 213 A CA -0.506 51.545 52.037 0.024 0.000 0.803 213 A CB 0.800 19.851 19.000 0.085 0.000 1.043 213 A HN 0.372 nan 8.150 nan 0.000 0.488 214 L N 1.744 123.000 121.223 0.054 0.000 2.083 214 L HA -0.097 4.240 4.340 -0.005 0.000 0.209 214 L C 1.629 178.659 176.870 0.266 0.000 1.083 214 L CA 1.942 56.841 54.840 0.098 0.000 0.752 214 L CB -0.368 41.684 42.059 -0.012 0.000 0.899 214 L HN 0.648 nan 8.230 nan 0.000 0.433 215 M N -0.949 118.775 119.600 0.206 0.000 2.633 215 M HA 0.052 4.529 4.480 -0.005 0.000 0.226 215 M C -0.047 176.422 176.300 0.282 0.000 1.137 215 M CA -0.307 55.100 55.300 0.178 0.000 1.020 215 M CB -1.656 31.006 32.600 0.104 0.000 1.675 215 M HN 0.186 nan 8.290 nan 0.000 0.500 216 Y N 2.444 122.815 120.300 0.119 0.000 2.480 216 Y HA 0.092 4.640 4.550 -0.003 0.000 0.338 216 Y C -1.427 174.427 175.900 -0.076 0.000 1.220 216 Y CA -1.328 56.783 58.100 0.019 0.000 1.430 216 Y CB 0.434 38.895 38.460 0.002 0.000 1.311 216 Y HN 0.051 nan 8.280 nan 0.000 0.575 217 P HA -0.094 nan 4.420 nan 0.000 0.220 217 P C -1.063 175.961 177.300 -0.459 0.000 1.148 217 P CA 1.550 64.144 63.100 -0.845 0.000 0.803 217 P CB 0.209 31.467 31.700 -0.737 0.000 0.782 218 N N -1.259 117.205 118.700 -0.393 0.000 2.408 218 N HA 0.226 4.964 4.740 -0.005 0.000 0.280 218 N C -0.908 174.677 175.510 0.124 0.000 1.002 218 N CA -0.782 52.230 53.050 -0.063 0.000 0.907 218 N CB 0.637 39.120 38.487 -0.006 0.000 1.161 218 N HN -0.058 nan 8.380 nan 0.000 0.488 219 Y N 2.453 122.757 120.300 0.006 0.000 2.377 219 Y HA 0.455 5.003 4.550 -0.003 0.000 0.330 219 Y C -0.549 175.425 175.900 0.124 0.000 1.108 219 Y CA -0.605 57.533 58.100 0.063 0.000 1.308 219 Y CB 0.412 38.913 38.460 0.067 0.000 1.216 219 Y HN 0.629 nan 8.280 nan 0.000 0.518 220 A N 7.307 129.865 122.820 -0.436 0.000 2.512 220 A HA 0.315 4.632 4.320 -0.005 0.000 0.290 220 A C -1.828 175.556 177.584 -0.335 0.000 1.041 220 A CA -0.658 51.231 52.037 -0.247 0.000 0.911 220 A CB -0.407 18.570 19.000 -0.037 0.000 1.407 220 A HN 0.727 nan 8.150 nan 0.000 0.398 221 F N 2.518 122.235 119.950 -0.387 0.000 2.484 221 F HA 0.581 5.105 4.527 -0.004 0.000 0.360 221 F C 0.784 176.548 175.800 -0.060 0.000 1.101 221 F CA 0.697 58.583 58.000 -0.189 0.000 1.251 221 F CB 0.630 39.600 39.000 -0.050 0.000 1.132 221 F HN 0.565 nan 8.300 nan 0.000 0.570 222 R N 5.237 125.338 120.500 -0.664 0.000 2.473 222 R HA 0.189 4.526 4.340 -0.005 0.000 0.303 222 R C -0.902 175.153 176.300 -0.409 0.000 1.002 222 R CA -0.767 55.124 56.100 -0.348 0.000 0.884 222 R CB 1.461 31.602 30.300 -0.266 0.000 1.173 222 R HN 0.672 nan 8.270 nan 0.000 0.464 223 E N 1.633 121.805 120.200 -0.046 0.000 2.376 223 E HA 0.021 4.368 4.350 -0.005 0.000 0.266 223 E C -0.095 176.437 176.600 -0.113 0.000 1.009 223 E CA 0.559 57.027 56.400 0.113 0.000 0.902 223 E CB 1.323 31.164 29.700 0.235 0.000 0.972 223 E HN 0.298 nan 8.360 nan 0.000 0.439 224 T N 0.177 114.543 114.554 -0.314 0.000 2.883 224 T HA 0.166 4.513 4.350 -0.005 0.000 0.296 224 T C 1.131 175.607 174.700 -0.374 0.000 1.117 224 T CA -0.224 61.609 62.100 -0.445 0.000 1.006 224 T CB 1.433 69.899 68.868 -0.669 0.000 1.191 224 T HN 0.426 nan 8.240 nan 0.000 0.508 225 S N 2.206 117.764 115.700 -0.237 0.000 2.406 225 S HA 0.039 4.506 4.470 -0.005 0.000 0.228 225 S C 0.667 175.195 174.600 -0.120 0.000 1.020 225 S CA 0.644 58.772 58.200 -0.119 0.000 0.965 225 S CB -0.421 62.731 63.200 -0.080 0.000 0.798 225 S HN 0.745 nan 8.310 nan 0.000 0.488 226 N N -0.453 118.110 118.700 -0.228 0.000 2.371 226 N HA 0.368 5.106 4.740 -0.005 0.000 0.291 226 N C -2.188 173.169 175.510 -0.255 0.000 1.053 226 N CA -0.703 52.267 53.050 -0.133 0.000 0.870 226 N CB 1.061 39.507 38.487 -0.068 0.000 1.503 226 N HN 0.142 nan 8.380 nan 0.000 0.485 227 Y N 1.907 122.194 120.300 -0.022 0.000 2.404 227 Y HA 0.473 5.022 4.550 -0.002 0.000 0.344 227 Y C 0.319 176.230 175.900 0.017 0.000 0.970 227 Y CA -0.279 57.821 58.100 0.001 0.000 1.180 227 Y CB 1.054 39.522 38.460 0.013 0.000 1.138 227 Y HN 0.614 nan 8.280 nan 0.000 0.510 228 S N 2.089 117.840 115.700 0.085 0.000 2.638 228 S HA 0.581 5.048 4.470 -0.005 0.000 0.274 228 S C -1.384 173.195 174.600 -0.034 0.000 1.157 228 S CA -1.105 57.115 58.200 0.034 0.000 0.826 228 S CB 1.483 64.684 63.200 0.002 0.000 1.139 228 S HN 0.473 nan 8.310 nan 0.000 0.474 229 L N 2.219 123.385 121.223 -0.096 0.000 2.418 229 L HA 0.439 4.776 4.340 -0.005 0.000 0.274 229 L C -2.431 174.364 176.870 -0.124 0.000 1.135 229 L CA -1.143 53.582 54.840 -0.192 0.000 0.870 229 L CB -0.280 41.598 42.059 -0.302 0.000 1.154 229 L HN 0.507 nan 8.230 nan 0.000 0.462 230 P HA 0.025 nan 4.420 nan 0.000 0.269 230 P C -0.067 177.205 177.300 -0.046 0.000 1.217 230 P CA -0.163 62.893 63.100 -0.073 0.000 0.783 230 P CB 0.563 32.223 31.700 -0.068 0.000 0.898 231 Q N 1.307 121.091 119.800 -0.027 0.000 2.170 231 Q HA -0.217 4.120 4.340 -0.005 0.000 0.203 231 Q C 1.525 177.537 176.000 0.019 0.000 0.976 231 Q CA 1.932 57.733 55.803 -0.003 0.000 0.858 231 Q CB -0.824 27.912 28.738 -0.003 0.000 0.907 231 Q HN 0.489 nan 8.270 nan 0.000 0.433 232 D N -0.509 119.903 120.400 0.019 0.000 2.144 232 D HA -0.159 4.478 4.640 -0.005 0.000 0.199 232 D C 1.018 177.366 176.300 0.080 0.000 0.984 232 D CA 1.455 55.483 54.000 0.046 0.000 0.834 232 D CB -0.000 40.827 40.800 0.046 0.000 0.955 232 D HN 0.298 nan 8.370 nan 0.000 0.465 233 D N -0.192 120.250 120.400 0.070 0.000 2.183 233 D HA -0.087 4.550 4.640 -0.005 0.000 0.203 233 D C 2.277 178.685 176.300 0.179 0.000 0.969 233 D CA 0.477 54.558 54.000 0.135 0.000 0.842 233 D CB 0.071 40.867 40.800 -0.006 0.000 0.957 233 D HN 0.390 nan 8.370 nan 0.000 0.484 234 I N 1.715 122.339 120.570 0.090 0.000 2.179 234 I HA -0.240 3.928 4.170 -0.005 0.000 0.242 234 I C 1.926 178.126 176.117 0.138 0.000 1.088 234 I CA 1.077 62.444 61.300 0.112 0.000 1.357 234 I CB -0.155 37.880 38.000 0.057 0.000 1.051 234 I HN -0.146 nan 8.210 nan 0.000 0.409 235 D N 0.933 121.395 120.400 0.104 0.000 2.144 235 D HA -0.142 4.496 4.640 -0.005 0.000 0.199 235 D C 2.151 178.519 176.300 0.112 0.000 0.984 235 D CA 1.605 55.660 54.000 0.092 0.000 0.834 235 D CB -0.560 40.281 40.800 0.067 0.000 0.955 235 D HN 0.430 nan 8.370 nan 0.000 0.465 236 G N 1.132 110.018 108.800 0.143 0.000 2.402 236 G HA2 -0.197 3.760 3.960 -0.005 0.000 0.216 236 G HA3 -0.197 3.760 3.960 -0.005 0.000 0.216 236 G C 1.576 176.581 174.900 0.176 0.000 1.162 236 G CA 0.026 45.214 45.100 0.148 0.000 0.777 236 G HN 0.179 nan 8.290 nan 0.000 0.539 237 I N 0.492 121.230 120.570 0.281 0.000 2.353 237 I HA -0.053 4.114 4.170 -0.005 0.000 0.248 237 I C 2.596 178.873 176.117 0.267 0.000 1.119 237 I CA 1.068 62.569 61.300 0.336 0.000 1.417 237 I CB -0.455 37.861 38.000 0.526 0.000 1.078 237 I HN 0.204 nan 8.210 nan 0.000 0.421 238 Q N 0.390 120.311 119.800 0.202 0.000 2.119 238 Q HA -0.088 4.249 4.340 -0.005 0.000 0.201 238 Q C 2.183 178.238 176.000 0.092 0.000 0.972 238 Q CA 1.565 57.458 55.803 0.149 0.000 0.847 238 Q CB -0.219 28.588 28.738 0.116 0.000 0.903 238 Q HN 0.553 nan 8.270 nan 0.000 0.433 239 A N 0.280 123.142 122.820 0.068 0.000 2.125 239 A HA -0.109 4.208 4.320 -0.005 0.000 0.219 239 A C 1.890 179.451 177.584 -0.038 0.000 1.156 239 A CA 0.941 52.991 52.037 0.021 0.000 0.671 239 A CB -0.306 18.708 19.000 0.024 0.000 0.794 239 A HN 0.301 nan 8.150 nan 0.000 0.459 240 I N -3.727 116.794 120.570 -0.082 0.000 3.039 240 I HA 0.024 4.191 4.170 -0.005 0.000 0.270 240 I C 1.500 177.352 176.117 -0.442 0.000 1.150 240 I CA 0.698 61.811 61.300 -0.312 0.000 1.448 240 I CB 0.193 37.897 38.000 -0.494 0.000 1.197 240 I HN 0.309 nan 8.210 nan 0.000 0.450 241 Y N 1.002 121.342 120.300 0.066 0.000 2.445 241 Y HA 0.474 5.021 4.550 -0.005 0.000 0.247 241 Y C 1.270 177.202 175.900 0.053 0.000 1.129 241 Y CA 0.092 58.228 58.100 0.061 0.000 1.251 241 Y CB 0.174 38.677 38.460 0.072 0.000 1.176 241 Y HN 0.160 nan 8.280 nan 0.000 0.522 242 G N 0.000 108.897 108.800 0.162 0.000 5.446 242 G HA2 0.000 3.957 3.960 -0.005 0.000 0.244 242 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 242 G CA 0.000 45.171 45.100 0.119 0.000 0.502 242 G HN 0.000 nan 8.290 nan 0.000 0.925