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 3kec_1_B DATA FIRST_RESID 104 DATA SEQUENCE YNVFPRTLKW SKMNLTYRIV NYTPDMTHSE VEKAFKKAFK VWSDVTPLNF DATA SEQUENCE TRLHDGIADI MISFGIKEHG DFYPFDGPSG LLAHAFPPGP NYGGDAHFDD DATA SEQUENCE DETWTSSSKG YNLFLVAAHE FGHSLGLDHS KDPGALMFPI YTYTGKSHFM DATA SEQUENCE LPDDDVQGIQ SLYGPGD 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 104 Y HA 0.000 nan 4.550 nan 0.000 0.201 104 Y C 0.000 175.855 175.900 -0.075 0.000 1.272 104 Y CA 0.000 58.063 58.100 -0.062 0.000 1.940 104 Y CB 0.000 38.425 38.460 -0.058 0.000 1.050 105 N N 1.018 119.759 118.700 0.069 0.000 2.235 105 N HA 0.634 5.375 4.740 0.001 0.000 0.293 105 N C -1.324 174.180 175.510 -0.010 0.000 1.083 105 N CA -0.531 52.500 53.050 -0.032 0.000 0.801 105 N CB 3.133 41.549 38.487 -0.117 0.000 1.559 105 N HN 0.806 nan 8.380 nan 0.000 0.472 106 V N -1.149 118.759 119.914 -0.009 0.000 3.093 106 V HA 0.670 4.790 4.120 0.001 0.000 0.320 106 V C 0.077 176.080 176.094 -0.151 0.000 1.093 106 V CA -0.786 61.456 62.300 -0.097 0.000 1.016 106 V CB 0.609 32.461 31.823 0.049 0.000 1.096 106 V HN 0.422 nan 8.190 nan 0.000 0.452 107 F N 0.820 120.784 119.950 0.024 0.000 2.490 107 F HA 0.459 4.987 4.527 0.001 0.000 0.336 107 F C -1.487 174.312 175.800 -0.001 0.000 1.178 107 F CA -1.151 56.853 58.000 0.006 0.000 1.301 107 F CB -0.399 38.599 39.000 -0.002 0.000 1.175 107 F HN 0.388 nan 8.300 nan 0.000 0.593 108 P HA 0.031 nan 4.420 nan 0.000 0.264 108 P C -0.532 176.812 177.300 0.074 0.000 1.183 108 P CA 0.121 63.277 63.100 0.094 0.000 0.763 108 P CB 0.406 32.148 31.700 0.070 0.000 0.807 109 R N 0.944 121.465 120.500 0.034 0.000 2.641 109 R HA 0.252 4.593 4.340 0.001 0.000 0.269 109 R C 0.317 176.601 176.300 -0.028 0.000 1.074 109 R CA -0.090 56.016 56.100 0.009 0.000 1.133 109 R CB 0.190 30.489 30.300 -0.002 0.000 1.029 109 R HN 0.480 nan 8.270 nan 0.000 0.488 110 T N 0.970 115.497 114.554 -0.045 0.000 2.997 110 T HA 0.387 4.738 4.350 0.001 0.000 0.311 110 T C 0.195 174.834 174.700 -0.102 0.000 1.079 110 T CA -0.595 61.454 62.100 -0.084 0.000 0.982 110 T CB -0.212 68.607 68.868 -0.081 0.000 1.032 110 T HN 0.233 nan 8.240 nan 0.000 0.581 111 L N 2.860 124.007 121.223 -0.126 0.000 2.334 111 L HA 0.556 4.897 4.340 0.001 0.000 0.270 111 L C 0.807 177.572 176.870 -0.176 0.000 1.018 111 L CA -1.527 53.240 54.840 -0.122 0.000 0.811 111 L CB 1.586 43.594 42.059 -0.085 0.000 1.271 111 L HN 0.616 nan 8.230 nan 0.000 0.443 112 K N 0.357 120.677 120.400 -0.133 0.000 2.344 112 K HA 0.004 4.325 4.320 0.001 0.000 0.260 112 K C -1.080 175.525 176.600 0.009 0.000 0.988 112 K CA -0.249 55.990 56.287 -0.081 0.000 0.909 112 K CB 0.273 32.665 32.500 -0.180 0.000 0.968 112 K HN 0.344 nan 8.250 nan 0.000 0.505 113 W N 1.367 122.816 121.300 0.248 0.000 2.295 113 W HA -0.025 4.635 4.660 0.001 0.000 0.335 113 W C 1.133 177.749 176.519 0.161 0.000 1.351 113 W CA 0.065 57.512 57.345 0.170 0.000 1.273 113 W CB 0.383 29.908 29.460 0.109 0.000 1.214 113 W HN 0.749 nan 8.180 nan 0.000 0.563 114 S N 1.724 117.608 115.700 0.307 0.000 2.631 114 S HA 0.074 4.545 4.470 0.001 0.000 0.217 114 S C 0.071 174.768 174.600 0.161 0.000 0.958 114 S CA -0.364 57.949 58.200 0.187 0.000 0.920 114 S CB -0.489 62.780 63.200 0.114 0.000 0.776 114 S HN 0.511 nan 8.310 nan 0.000 0.517 115 K N -0.469 120.039 120.400 0.181 0.000 2.469 115 K HA 0.513 4.834 4.320 0.001 0.000 0.254 115 K C 0.016 176.604 176.600 -0.019 0.000 0.939 115 K CA -1.048 55.276 56.287 0.062 0.000 0.812 115 K CB 1.134 33.647 32.500 0.023 0.000 1.301 115 K HN -0.185 nan 8.250 nan 0.000 0.433 116 M N 0.563 120.116 119.600 -0.079 0.000 2.476 116 M HA 0.090 4.571 4.480 0.001 0.000 0.262 116 M C -0.191 175.919 176.300 -0.317 0.000 1.111 116 M CA 0.581 55.776 55.300 -0.175 0.000 1.127 116 M CB -0.765 31.772 32.600 -0.105 0.000 1.376 116 M HN 0.566 nan 8.290 nan 0.000 0.465 117 N N 1.587 120.127 118.700 -0.267 0.000 2.439 117 N HA 0.422 5.163 4.740 0.001 0.000 0.249 117 N C -0.965 174.317 175.510 -0.381 0.000 1.003 117 N CA -0.021 52.835 53.050 -0.323 0.000 0.942 117 N CB 1.837 40.202 38.487 -0.204 0.000 1.115 117 N HN 0.182 nan 8.380 nan 0.000 0.505 118 L N 1.130 122.024 121.223 -0.548 0.000 2.330 118 L HA 0.503 4.844 4.340 0.001 0.000 0.271 118 L C 0.815 177.482 176.870 -0.340 0.000 1.013 118 L CA -0.789 53.732 54.840 -0.532 0.000 0.816 118 L CB 1.935 43.553 42.059 -0.735 0.000 1.287 118 L HN 0.439 nan 8.230 nan 0.000 0.435 119 T N -1.576 112.816 114.554 -0.270 0.000 2.925 119 T HA 0.678 5.029 4.350 0.001 0.000 0.285 119 T C -0.810 173.816 174.700 -0.124 0.000 1.021 119 T CA -0.598 61.386 62.100 -0.193 0.000 1.042 119 T CB 1.643 70.400 68.868 -0.185 0.000 1.037 119 T HN 0.486 nan 8.240 nan 0.000 0.481 120 Y N -0.579 119.548 120.300 -0.288 0.000 2.581 120 Y HA 0.829 5.379 4.550 0.001 0.000 0.345 120 Y C -0.727 175.080 175.900 -0.155 0.000 1.036 120 Y CA -1.607 56.346 58.100 -0.245 0.000 1.042 120 Y CB 1.800 40.031 38.460 -0.382 0.000 1.289 120 Y HN 0.974 nan 8.280 nan 0.000 0.471 121 R N 3.019 123.509 120.500 -0.017 0.000 2.564 121 R HA 0.579 4.920 4.340 0.001 0.000 0.284 121 R C -1.977 174.342 176.300 0.031 0.000 1.031 121 R CA -0.744 55.319 56.100 -0.062 0.000 0.904 121 R CB 1.468 31.743 30.300 -0.042 0.000 1.199 121 R HN 0.953 nan 8.270 nan 0.000 0.443 122 I N 5.788 126.383 120.570 0.042 0.000 2.269 122 I HA 0.091 4.262 4.170 0.001 0.000 0.293 122 I C 1.250 177.414 176.117 0.079 0.000 1.106 122 I CA -0.409 60.891 61.300 -0.000 0.000 1.248 122 I CB 1.422 39.404 38.000 -0.030 0.000 1.444 122 I HN 0.499 nan 8.210 nan 0.000 0.497 123 V N 5.424 125.381 119.914 0.073 0.000 2.323 123 V HA -0.147 3.973 4.120 0.001 0.000 0.244 123 V C 0.781 176.997 176.094 0.203 0.000 1.041 123 V CA 1.548 63.923 62.300 0.126 0.000 1.025 123 V CB -0.849 31.030 31.823 0.094 0.000 0.656 123 V HN 0.981 nan 8.190 nan 0.000 0.451 124 N N -2.075 116.758 118.700 0.222 0.000 2.902 124 N HA 0.353 5.094 4.740 0.001 0.000 0.268 124 N C -1.623 174.087 175.510 0.333 0.000 1.450 124 N CA -0.866 52.386 53.050 0.336 0.000 0.819 124 N CB 1.328 39.979 38.487 0.272 0.000 1.540 124 N HN 0.043 nan 8.380 nan 0.000 0.545 125 Y N -1.147 119.224 120.300 0.117 0.000 2.442 125 Y HA 0.454 5.004 4.550 0.001 0.000 0.344 125 Y C 0.547 176.156 175.900 -0.485 0.000 0.976 125 Y CA -0.765 57.233 58.100 -0.169 0.000 1.040 125 Y CB 2.250 40.526 38.460 -0.308 0.000 1.228 125 Y HN 0.654 nan 8.280 nan 0.000 0.451 126 T N 4.010 117.945 114.554 -1.031 0.000 2.932 126 T HA 0.092 4.443 4.350 0.001 0.000 0.312 126 T C -1.649 172.869 174.700 -0.304 0.000 1.071 126 T CA -1.107 60.538 62.100 -0.758 0.000 1.128 126 T CB 0.610 68.912 68.868 -0.943 0.000 0.984 126 T HN 0.460 nan 8.240 nan 0.000 0.549 127 P HA 0.061 nan 4.420 nan 0.000 0.226 127 P C 0.674 177.936 177.300 -0.063 0.000 1.153 127 P CA 0.490 63.540 63.100 -0.082 0.000 0.777 127 P CB 0.144 31.823 31.700 -0.036 0.000 0.794 128 D N -1.129 119.236 120.400 -0.058 0.000 2.264 128 D HA 0.001 4.642 4.640 0.001 0.000 0.208 128 D C 0.941 177.233 176.300 -0.013 0.000 0.966 128 D CA 1.179 55.174 54.000 -0.009 0.000 0.864 128 D CB -0.094 40.745 40.800 0.065 0.000 0.933 128 D HN 0.254 nan 8.370 nan 0.000 0.499 129 M N -1.088 118.485 119.600 -0.044 0.000 2.631 129 M HA 0.221 4.702 4.480 0.001 0.000 0.288 129 M C -0.087 176.194 176.300 -0.032 0.000 1.260 129 M CA -0.820 54.463 55.300 -0.027 0.000 0.842 129 M CB 2.534 35.119 32.600 -0.026 0.000 1.743 129 M HN -0.259 nan 8.290 nan 0.000 0.461 130 T N -3.100 111.457 114.554 0.005 0.000 2.860 130 T HA 0.189 4.540 4.350 0.001 0.000 0.299 130 T C 0.741 175.481 174.700 0.067 0.000 1.045 130 T CA 0.092 62.215 62.100 0.039 0.000 1.071 130 T CB 0.476 69.379 68.868 0.058 0.000 0.985 130 T HN 0.671 nan 8.240 nan 0.000 0.537 131 H N 0.923 119.996 119.070 0.005 0.000 2.319 131 H HA -0.050 4.506 4.556 0.001 0.000 0.297 131 H C 2.647 178.073 175.328 0.163 0.000 1.097 131 H CA 2.508 58.566 56.048 0.017 0.000 1.285 131 H CB -0.417 29.200 29.762 -0.241 0.000 1.368 131 H HN 0.629 nan 8.280 nan 0.000 0.495 132 S N 0.136 115.961 115.700 0.208 0.000 2.368 132 S HA -0.169 4.302 4.470 0.001 0.000 0.225 132 S C 1.945 176.620 174.600 0.126 0.000 1.030 132 S CA 1.387 59.679 58.200 0.154 0.000 0.999 132 S CB -0.121 63.134 63.200 0.092 0.000 0.844 132 S HN 0.518 nan 8.310 nan 0.000 0.459 133 E N 0.502 120.754 120.200 0.087 0.000 2.077 133 E HA -0.110 4.241 4.350 0.001 0.000 0.193 133 E C 2.113 178.715 176.600 0.003 0.000 0.989 133 E CA 1.166 57.588 56.400 0.036 0.000 0.800 133 E CB -0.214 29.496 29.700 0.017 0.000 0.746 133 E HN 0.259 nan 8.360 nan 0.000 0.452 134 V N 1.425 121.363 119.914 0.038 0.000 2.295 134 V HA -0.269 3.851 4.120 0.001 0.000 0.246 134 V C 2.011 178.098 176.094 -0.012 0.000 1.049 134 V CA 2.006 64.267 62.300 -0.063 0.000 1.024 134 V CB -0.484 31.381 31.823 0.069 0.000 0.648 134 V HN 0.228 nan 8.190 nan 0.000 0.447 135 E N 0.004 120.349 120.200 0.241 0.000 2.058 135 E HA -0.251 4.100 4.350 0.001 0.000 0.194 135 E C 2.301 179.036 176.600 0.226 0.000 0.997 135 E CA 1.415 58.010 56.400 0.324 0.000 0.801 135 E CB -0.202 29.709 29.700 0.351 0.000 0.746 135 E HN 0.546 nan 8.360 nan 0.000 0.450 136 K N 0.381 120.858 120.400 0.129 0.000 2.063 136 K HA -0.157 4.164 4.320 0.001 0.000 0.208 136 K C 2.196 178.814 176.600 0.030 0.000 1.048 136 K CA 1.162 57.494 56.287 0.076 0.000 0.928 136 K CB -0.173 32.346 32.500 0.032 0.000 0.713 136 K HN 0.082 nan 8.250 nan 0.000 0.442 137 A N 0.833 123.619 122.820 -0.056 0.000 1.877 137 A HA -0.135 4.186 4.320 0.001 0.000 0.216 137 A C 2.006 179.570 177.584 -0.033 0.000 1.186 137 A CA 1.286 53.258 52.037 -0.109 0.000 0.620 137 A CB -0.800 18.017 19.000 -0.306 0.000 0.822 137 A HN 0.240 nan 8.150 nan 0.000 0.443 138 F N -0.261 119.730 119.950 0.069 0.000 2.186 138 F HA -0.102 4.426 4.527 0.001 0.000 0.299 138 F C 2.378 178.251 175.800 0.122 0.000 1.090 138 F CA 1.464 59.504 58.000 0.066 0.000 1.307 138 F CB -0.036 39.034 39.000 0.118 0.000 1.019 138 F HN 0.157 nan 8.300 nan 0.000 0.489 139 K N 1.082 121.702 120.400 0.367 0.000 2.063 139 K HA -0.243 4.078 4.320 0.001 0.000 0.208 139 K C 2.164 178.904 176.600 0.233 0.000 1.048 139 K CA 1.522 58.003 56.287 0.324 0.000 0.928 139 K CB -0.136 32.530 32.500 0.278 0.000 0.713 139 K HN 0.088 nan 8.250 nan 0.000 0.442 140 K N -0.168 120.330 120.400 0.163 0.000 2.097 140 K HA -0.087 4.233 4.320 0.001 0.000 0.205 140 K C 1.922 178.676 176.600 0.257 0.000 1.050 140 K CA 1.033 57.383 56.287 0.105 0.000 0.938 140 K CB -0.084 32.309 32.500 -0.177 0.000 0.718 140 K HN 0.226 nan 8.250 nan 0.000 0.442 141 A N 0.458 123.460 122.820 0.304 0.000 1.902 141 A HA -0.123 4.198 4.320 0.001 0.000 0.217 141 A C 1.892 179.504 177.584 0.048 0.000 1.181 141 A CA 1.207 53.309 52.037 0.107 0.000 0.623 141 A CB -0.755 18.232 19.000 -0.021 0.000 0.818 141 A HN 0.352 nan 8.150 nan 0.000 0.443 142 F N -0.144 119.848 119.950 0.070 0.000 2.234 142 F HA -0.087 4.440 4.527 0.001 0.000 0.299 142 F C 2.313 178.093 175.800 -0.033 0.000 1.087 142 F CA 1.587 59.419 58.000 -0.279 0.000 1.340 142 F CB 0.044 38.585 39.000 -0.765 0.000 1.031 142 F HN 0.159 nan 8.300 nan 0.000 0.500 143 K N 0.568 121.096 120.400 0.214 0.000 2.211 143 K HA -0.116 4.205 4.320 0.001 0.000 0.203 143 K C 1.953 178.622 176.600 0.114 0.000 1.050 143 K CA 0.812 57.213 56.287 0.190 0.000 0.945 143 K CB -0.133 32.459 32.500 0.153 0.000 0.732 143 K HN 0.088 nan 8.250 nan 0.000 0.451 144 V N 0.385 120.293 119.914 -0.011 0.000 2.324 144 V HA -0.271 3.849 4.120 0.001 0.000 0.250 144 V C 1.626 177.571 176.094 -0.249 0.000 1.060 144 V CA 2.142 64.307 62.300 -0.225 0.000 1.042 144 V CB -0.493 30.975 31.823 -0.592 0.000 0.650 144 V HN 0.479 nan 8.190 nan 0.000 0.450 145 W N -0.133 121.271 121.300 0.173 0.000 2.539 145 W HA -0.024 4.637 4.660 0.002 0.000 0.281 145 W C 2.825 179.489 176.519 0.241 0.000 1.220 145 W CA 0.835 58.306 57.345 0.209 0.000 1.332 145 W CB -0.599 28.998 29.460 0.230 0.000 1.095 145 W HN 0.269 nan 8.180 nan 0.000 0.571 146 S N -0.240 115.755 115.700 0.492 0.000 2.423 146 S HA -0.172 4.299 4.470 0.001 0.000 0.231 146 S C 1.295 176.022 174.600 0.213 0.000 1.014 146 S CA 1.465 59.873 58.200 0.348 0.000 0.965 146 S CB -0.504 62.920 63.200 0.374 0.000 0.785 146 S HN 0.066 nan 8.310 nan 0.000 0.495 147 D N 1.589 122.099 120.400 0.183 0.000 2.218 147 D HA -0.044 4.596 4.640 0.001 0.000 0.204 147 D C 1.753 178.123 176.300 0.118 0.000 0.976 147 D CA 1.439 55.513 54.000 0.124 0.000 0.853 147 D CB -0.029 40.826 40.800 0.092 0.000 0.939 147 D HN 0.601 nan 8.370 nan 0.000 0.481 148 V N -2.962 117.045 119.914 0.155 0.000 3.380 148 V HA 0.353 4.473 4.120 0.001 0.000 0.307 148 V C 0.424 176.627 176.094 0.183 0.000 1.434 148 V CA 0.339 62.731 62.300 0.153 0.000 1.075 148 V CB 0.096 32.011 31.823 0.153 0.000 0.954 148 V HN 0.081 nan 8.190 nan 0.000 0.444 149 T N -3.660 111.006 114.554 0.186 0.000 2.787 149 T HA 0.622 4.972 4.350 0.001 0.000 0.297 149 T C -2.916 171.848 174.700 0.107 0.000 1.221 149 T CA -1.078 61.124 62.100 0.171 0.000 1.006 149 T CB 1.578 70.573 68.868 0.211 0.000 1.328 149 T HN -0.011 nan 8.240 nan 0.000 0.509 150 P HA 0.322 nan 4.420 nan 0.000 0.253 150 P C 0.045 177.310 177.300 -0.058 0.000 1.260 150 P CA -0.235 62.879 63.100 0.022 0.000 0.800 150 P CB -0.212 31.508 31.700 0.033 0.000 1.162 151 L N 0.241 121.400 121.223 -0.107 0.000 2.453 151 L HA 0.094 4.435 4.340 0.001 0.000 0.272 151 L C 0.557 177.220 176.870 -0.344 0.000 1.182 151 L CA 0.438 55.083 54.840 -0.326 0.000 0.858 151 L CB -0.139 41.676 42.059 -0.408 0.000 1.120 151 L HN -0.024 nan 8.230 nan 0.000 0.474 152 N N 1.612 119.982 118.700 -0.549 0.000 2.229 152 N HA 0.632 5.373 4.740 0.001 0.000 0.298 152 N C -1.548 173.524 175.510 -0.731 0.000 1.114 152 N CA -0.547 52.249 53.050 -0.422 0.000 0.776 152 N CB 1.914 40.282 38.487 -0.199 0.000 1.501 152 N HN 0.219 nan 8.380 nan 0.000 0.474 153 F N 0.240 120.093 119.950 -0.162 0.000 2.529 153 F HA 0.477 5.004 4.527 0.001 0.000 0.320 153 F C -0.041 175.678 175.800 -0.135 0.000 1.118 153 F CA -0.578 57.263 58.000 -0.265 0.000 0.915 153 F CB 2.262 40.931 39.000 -0.552 0.000 1.161 153 F HN 0.161 nan 8.300 nan 0.000 0.445 154 T N 2.772 117.314 114.554 -0.020 0.000 2.824 154 T HA 0.391 4.742 4.350 0.001 0.000 0.282 154 T C -0.474 173.999 174.700 -0.378 0.000 0.993 154 T CA -0.742 61.282 62.100 -0.127 0.000 0.967 154 T CB 1.463 70.237 68.868 -0.155 0.000 0.960 154 T HN 0.505 nan 8.240 nan 0.000 0.441 155 R N 3.211 123.351 120.500 -0.601 0.000 2.340 155 R HA 0.504 4.844 4.340 0.001 0.000 0.300 155 R C -0.812 175.093 176.300 -0.658 0.000 1.069 155 R CA -0.420 55.049 56.100 -1.052 0.000 0.984 155 R CB 0.284 30.023 30.300 -0.936 0.000 1.003 155 R HN 0.554 nan 8.270 nan 0.000 0.459 156 L N 4.319 125.206 121.223 -0.559 0.000 2.309 156 L HA 0.299 4.639 4.340 0.001 0.000 0.282 156 L C 1.000 177.670 176.870 -0.335 0.000 1.036 156 L CA -0.956 53.651 54.840 -0.389 0.000 0.806 156 L CB 1.747 43.672 42.059 -0.223 0.000 1.220 156 L HN 0.746 nan 8.230 nan 0.000 0.429 157 H N -0.001 119.027 119.070 -0.070 0.000 2.482 157 H HA 0.176 4.733 4.556 0.001 0.000 0.286 157 H C -0.348 174.981 175.328 0.002 0.000 1.017 157 H CA 0.581 56.619 56.048 -0.017 0.000 1.322 157 H CB 0.553 30.312 29.762 -0.004 0.000 1.426 157 H HN 0.577 nan 8.280 nan 0.000 0.546 158 D N -1.166 119.282 120.400 0.080 0.000 2.559 158 D HA 0.415 5.056 4.640 0.001 0.000 0.250 158 D C 0.818 177.124 176.300 0.010 0.000 1.135 158 D CA 0.212 54.243 54.000 0.051 0.000 0.955 158 D CB 3.019 43.850 40.800 0.051 0.000 1.442 158 D HN 0.310 nan 8.370 nan 0.000 0.471 159 G N -0.034 108.773 108.800 0.012 0.000 2.632 159 G HA2 -0.174 3.787 3.960 0.001 0.000 0.224 159 G HA3 -0.174 3.787 3.960 0.001 0.000 0.224 159 G C -0.819 174.075 174.900 -0.011 0.000 1.341 159 G CA -0.738 44.362 45.100 -0.001 0.000 0.880 159 G HN 0.414 nan 8.290 nan 0.000 0.566 160 I N 1.834 122.395 120.570 -0.015 0.000 2.297 160 I HA 0.612 4.782 4.170 0.001 0.000 0.291 160 I C 1.104 177.203 176.117 -0.029 0.000 1.033 160 I CA -0.146 61.143 61.300 -0.018 0.000 1.253 160 I CB 0.006 38.000 38.000 -0.009 0.000 1.396 160 I HN 1.075 nan 8.210 nan 0.000 0.476 161 A N 5.507 128.306 122.820 -0.035 0.000 2.281 161 A HA 0.444 4.765 4.320 0.001 0.000 0.329 161 A C 0.953 178.520 177.584 -0.028 0.000 1.122 161 A CA -0.537 51.467 52.037 -0.054 0.000 0.850 161 A CB 0.807 19.762 19.000 -0.075 0.000 1.207 161 A HN 0.707 nan 8.150 nan 0.000 0.495 162 D N 0.052 120.412 120.400 -0.067 0.000 2.104 162 D HA -0.087 4.553 4.640 0.001 0.000 0.194 162 D C 0.232 176.550 176.300 0.030 0.000 0.994 162 D CA 1.735 55.701 54.000 -0.057 0.000 0.830 162 D CB -0.011 40.562 40.800 -0.378 0.000 0.959 162 D HN 0.489 nan 8.370 nan 0.000 0.452 163 I N 2.032 122.596 120.570 -0.010 0.000 2.388 163 I HA 0.100 4.271 4.170 0.001 0.000 0.281 163 I C -0.110 176.059 176.117 0.087 0.000 1.046 163 I CA -0.340 61.005 61.300 0.074 0.000 1.187 163 I CB 0.998 39.024 38.000 0.043 0.000 1.351 163 I HN -0.260 nan 8.210 nan 0.000 0.472 164 M N 6.984 126.635 119.600 0.085 0.000 2.146 164 M HA 0.445 4.926 4.480 0.001 0.000 0.357 164 M C -0.373 176.000 176.300 0.121 0.000 1.261 164 M CA -0.144 55.200 55.300 0.072 0.000 1.106 164 M CB 1.169 33.787 32.600 0.029 0.000 1.612 164 M HN 0.387 nan 8.290 nan 0.000 0.470 165 I N 2.907 123.521 120.570 0.073 0.000 2.378 165 I HA 0.411 4.582 4.170 0.001 0.000 0.291 165 I C 0.071 176.191 176.117 0.005 0.000 0.992 165 I CA -0.170 61.143 61.300 0.022 0.000 1.154 165 I CB 1.758 39.586 38.000 -0.287 0.000 1.315 165 I HN 0.783 nan 8.210 nan 0.000 0.448 166 S N 4.981 120.720 115.700 0.065 0.000 2.607 166 S HA 0.692 5.163 4.470 0.001 0.000 0.273 166 S C -1.064 173.480 174.600 -0.093 0.000 1.148 166 S CA -0.839 57.378 58.200 0.029 0.000 0.833 166 S CB 1.541 64.791 63.200 0.083 0.000 1.130 166 S HN 0.265 nan 8.310 nan 0.000 0.470 167 F N 0.299 120.327 119.950 0.130 0.000 2.458 167 F HA 0.880 5.408 4.527 0.001 0.000 0.330 167 F C 1.071 176.933 175.800 0.104 0.000 1.082 167 F CA 0.136 58.214 58.000 0.130 0.000 0.995 167 F CB 2.368 41.419 39.000 0.084 0.000 1.170 167 F HN 1.135 nan 8.300 nan 0.000 0.478 168 G N 1.220 110.195 108.800 0.292 0.000 2.576 168 G HA2 0.605 4.566 3.960 0.001 0.000 0.290 168 G HA3 0.605 4.566 3.960 0.001 0.000 0.290 168 G C -1.956 173.108 174.900 0.273 0.000 1.442 168 G CA -0.872 44.361 45.100 0.221 0.000 0.792 168 G HN 0.793 nan 8.290 nan 0.000 0.491 169 I N -2.407 118.324 120.570 0.269 0.000 2.646 169 I HA 0.733 4.904 4.170 0.001 0.000 0.299 169 I C 0.494 176.800 176.117 0.315 0.000 1.036 169 I CA -1.049 60.420 61.300 0.282 0.000 1.074 169 I CB 2.203 40.310 38.000 0.178 0.000 1.258 169 I HN 0.610 nan 8.210 nan 0.000 0.430 170 K N 1.801 122.400 120.400 0.333 0.000 1.931 170 K HA -0.298 4.023 4.320 0.001 0.000 0.126 170 K C 0.152 176.906 176.600 0.255 0.000 1.372 170 K CA 1.625 58.065 56.287 0.255 0.000 0.483 170 K CB -1.129 31.464 32.500 0.155 0.000 0.562 170 K HN 0.993 nan 8.250 nan 0.000 0.923 171 E N 3.233 123.499 120.200 0.110 0.000 2.257 171 E HA 0.033 4.384 4.350 0.001 0.000 0.278 171 E C 0.663 177.255 176.600 -0.014 0.000 1.049 171 E CA 0.328 56.704 56.400 -0.039 0.000 0.876 171 E CB 0.135 29.769 29.700 -0.110 0.000 1.035 171 E HN 0.550 nan 8.360 nan 0.000 0.419 172 H N 3.059 122.076 119.070 -0.087 0.000 3.052 172 H HA 0.348 4.905 4.556 0.001 0.000 0.257 172 H C 0.670 175.950 175.328 -0.080 0.000 1.193 172 H CA 0.068 56.083 56.048 -0.056 0.000 1.072 172 H CB 0.584 30.339 29.762 -0.012 0.000 1.685 172 H HN 0.629 nan 8.280 nan 0.000 0.630 173 G N 2.303 110.887 108.800 -0.360 0.000 2.173 173 G HA2 -0.232 3.729 3.960 0.001 0.000 0.142 173 G HA3 -0.232 3.729 3.960 0.001 0.000 0.142 173 G C -0.030 174.772 174.900 -0.164 0.000 1.019 173 G CA 0.192 45.158 45.100 -0.223 0.000 0.699 173 G HN 0.519 nan 8.290 nan 0.000 0.495 174 D N -1.222 119.009 120.400 -0.282 0.000 2.539 174 D HA 0.328 4.969 4.640 0.001 0.000 0.232 174 D C 1.063 177.271 176.300 -0.155 0.000 1.256 174 D CA -0.600 53.354 54.000 -0.077 0.000 0.810 174 D CB -0.613 40.398 40.800 0.352 0.000 1.090 174 D HN 0.511 nan 8.370 nan 0.000 0.519 175 F N -0.447 119.319 119.950 -0.308 0.000 2.973 175 F HA -0.279 4.249 4.527 0.001 0.000 0.299 175 F C -0.569 174.897 175.800 -0.557 0.000 0.737 175 F CA 0.532 58.292 58.000 -0.400 0.000 1.151 175 F CB -2.244 36.509 39.000 -0.411 0.000 1.440 175 F HN 0.123 nan 8.300 nan 0.000 0.367 176 Y N 1.084 121.341 120.300 -0.072 0.000 2.960 176 Y HA 0.350 4.901 4.550 0.001 0.000 0.343 176 Y C -1.945 173.919 175.900 -0.060 0.000 1.106 176 Y CA -2.669 55.394 58.100 -0.062 0.000 1.221 176 Y CB 0.217 38.572 38.460 -0.175 0.000 1.232 176 Y HN -0.179 nan 8.280 nan 0.000 0.577 177 P HA 0.008 nan 4.420 nan 0.000 0.271 177 P C -0.271 177.107 177.300 0.130 0.000 1.218 177 P CA 0.025 63.148 63.100 0.039 0.000 0.780 177 P CB 1.001 32.733 31.700 0.054 0.000 0.901 178 F N 1.555 121.686 119.950 0.302 0.000 2.373 178 F HA 0.135 4.663 4.527 0.001 0.000 0.302 178 F C 1.628 177.494 175.800 0.111 0.000 1.247 178 F CA 0.318 58.414 58.000 0.160 0.000 1.169 178 F CB -0.083 38.967 39.000 0.083 0.000 1.309 178 F HN 0.342 nan 8.300 nan 0.000 0.537 179 D N -1.577 118.999 120.400 0.294 0.000 2.620 179 D HA 0.370 5.011 4.640 0.001 0.000 0.260 179 D C 0.587 176.943 176.300 0.095 0.000 1.367 179 D CA 0.334 54.429 54.000 0.158 0.000 0.805 179 D CB 0.045 40.922 40.800 0.128 0.000 1.096 179 D HN 0.792 nan 8.370 nan 0.000 0.488 180 G N 1.167 110.020 108.800 0.089 0.000 2.681 180 G HA2 -0.155 3.805 3.960 0.001 0.000 0.220 180 G HA3 -0.155 3.805 3.960 0.001 0.000 0.220 180 G C -2.703 172.190 174.900 -0.013 0.000 1.353 180 G CA -0.690 44.433 45.100 0.038 0.000 0.872 180 G HN 0.212 nan 8.290 nan 0.000 0.557 181 P HA 0.393 nan 4.420 nan 0.000 0.266 181 P C 0.740 178.010 177.300 -0.049 0.000 1.195 181 P CA 1.512 64.579 63.100 -0.055 0.000 0.768 181 P CB 1.107 32.782 31.700 -0.042 0.000 0.838 182 S N 1.707 117.368 115.700 -0.067 0.000 3.513 182 S HA -0.101 4.369 4.470 0.001 0.000 0.636 182 S C 1.049 175.592 174.600 -0.095 0.000 2.452 182 S CA 2.039 60.205 58.200 -0.056 0.000 2.644 182 S CB -1.627 61.581 63.200 0.013 0.000 0.331 182 S HN 1.238 nan 8.310 nan 0.000 1.787 183 G N 0.642 109.401 108.800 -0.069 0.000 2.602 183 G HA2 -0.312 3.649 3.960 0.001 0.000 0.310 183 G HA3 -0.312 3.649 3.960 0.001 0.000 0.310 183 G C 0.338 175.179 174.900 -0.098 0.000 1.183 183 G CA 0.297 45.364 45.100 -0.054 0.000 0.979 183 G HN 1.735 nan 8.290 nan 0.000 0.545 184 L N 2.016 123.215 121.223 -0.041 0.000 2.418 184 L HA 0.429 4.770 4.340 0.001 0.000 0.274 184 L C 1.506 178.282 176.870 -0.155 0.000 1.135 184 L CA -0.298 54.532 54.840 -0.016 0.000 0.870 184 L CB 0.406 42.559 42.059 0.158 0.000 1.154 184 L HN 0.559 nan 8.230 nan 0.000 0.462 185 L N 5.556 126.638 121.223 -0.236 0.000 2.357 185 L HA 0.430 4.771 4.340 0.001 0.000 0.211 185 L C 0.593 177.300 176.870 -0.272 0.000 1.075 185 L CA 0.342 54.973 54.840 -0.348 0.000 0.830 185 L CB -0.096 41.693 42.059 -0.451 0.000 0.996 185 L HN 0.756 nan 8.230 nan 0.000 0.467 186 A N -0.778 121.909 122.820 -0.222 0.000 2.549 186 A HA 0.566 4.886 4.320 0.001 0.000 0.291 186 A C -1.525 176.007 177.584 -0.087 0.000 1.034 186 A CA -0.631 51.220 52.037 -0.309 0.000 0.655 186 A CB 0.844 19.517 19.000 -0.545 0.000 1.299 186 A HN 0.337 nan 8.150 nan 0.000 0.427 187 H N -0.988 118.061 119.070 -0.036 0.000 3.037 187 H HA 0.883 5.440 4.556 0.001 0.000 0.355 187 H C -0.679 174.493 175.328 -0.261 0.000 1.263 187 H CA -0.669 55.296 56.048 -0.138 0.000 1.129 187 H CB 1.754 31.405 29.762 -0.185 0.000 1.861 187 H HN 1.666 nan 8.280 nan 0.000 0.546 188 A N 1.531 124.286 122.820 -0.109 0.000 2.498 188 A HA 0.612 4.933 4.320 0.001 0.000 0.298 188 A C -1.856 175.553 177.584 -0.291 0.000 1.075 188 A CA -0.745 51.240 52.037 -0.085 0.000 0.714 188 A CB 1.539 20.602 19.000 0.105 0.000 1.299 188 A HN 0.417 nan 8.150 nan 0.000 0.407 189 F N 1.009 120.926 119.950 -0.054 0.000 2.425 189 F HA 0.560 5.087 4.527 0.001 0.000 0.331 189 F C -2.005 173.781 175.800 -0.022 0.000 1.085 189 F CA -2.094 55.863 58.000 -0.071 0.000 1.028 189 F CB 1.224 40.214 39.000 -0.016 0.000 1.177 189 F HN 0.278 nan 8.300 nan 0.000 0.487 190 P HA 0.096 nan 4.420 nan 0.000 0.271 190 P C -2.589 174.687 177.300 -0.039 0.000 1.233 190 P CA -0.945 62.161 63.100 0.009 0.000 0.789 190 P CB -0.161 31.503 31.700 -0.061 0.000 0.951 191 P HA 0.250 nan 4.420 nan 0.000 0.265 191 P C 0.160 177.086 177.300 -0.624 0.000 1.187 191 P CA 1.034 63.691 63.100 -0.738 0.000 0.766 191 P CB 0.095 31.129 31.700 -1.110 0.000 0.820 192 G N 2.452 110.808 108.800 -0.740 0.000 2.337 192 G HA2 0.325 4.286 3.960 0.001 0.000 0.298 192 G HA3 0.325 4.286 3.960 0.001 0.000 0.298 192 G C -3.357 171.462 174.900 -0.134 0.000 1.335 192 G CA -0.830 44.065 45.100 -0.341 0.000 0.875 192 G HN 0.326 nan 8.290 nan 0.000 0.579 193 P HA 0.324 nan 4.420 nan 0.000 0.276 193 P C 0.415 177.751 177.300 0.060 0.000 1.261 193 P CA 0.014 63.145 63.100 0.052 0.000 0.800 193 P CB 0.780 32.504 31.700 0.039 0.000 1.066 194 N N -0.604 118.137 118.700 0.069 0.000 1.222 194 N HA -0.297 4.444 4.740 0.001 0.000 0.134 194 N C 1.232 176.755 175.510 0.021 0.000 0.787 194 N CA 1.607 54.693 53.050 0.060 0.000 0.929 194 N CB -2.020 36.537 38.487 0.117 0.000 1.170 194 N HN 0.553 nan 8.380 nan 0.000 0.541 195 Y N 1.714 121.907 120.300 -0.178 0.000 2.483 195 Y HA 0.039 4.589 4.550 0.001 0.000 0.291 195 Y C 1.990 177.692 175.900 -0.330 0.000 1.143 195 Y CA 0.673 58.529 58.100 -0.406 0.000 1.289 195 Y CB -0.472 37.472 38.460 -0.860 0.000 0.983 195 Y HN 0.479 nan 8.280 nan 0.000 0.556 196 G N -0.202 108.611 108.800 0.020 0.000 2.265 196 G HA2 0.291 4.251 3.960 0.001 0.000 0.240 196 G HA3 0.291 4.251 3.960 0.001 0.000 0.240 196 G C 1.125 176.175 174.900 0.249 0.000 1.270 196 G CA 0.348 45.508 45.100 0.100 0.000 0.901 196 G HN 0.606 nan 8.290 nan 0.000 0.507 197 G N 2.286 111.290 108.800 0.339 0.000 2.267 197 G HA2 -0.277 3.684 3.960 0.001 0.000 0.257 197 G HA3 -0.277 3.684 3.960 0.001 0.000 0.257 197 G C 0.311 175.419 174.900 0.346 0.000 0.998 197 G CA 0.473 45.865 45.100 0.487 0.000 0.620 197 G HN 0.814 nan 8.290 nan 0.000 0.529 198 D N 1.084 121.650 120.400 0.275 0.000 2.382 198 D HA 0.598 5.239 4.640 0.001 0.000 0.240 198 D C 0.495 176.927 176.300 0.219 0.000 1.146 198 D CA 1.170 55.291 54.000 0.202 0.000 0.897 198 D CB 1.305 42.142 40.800 0.062 0.000 1.197 198 D HN 0.976 nan 8.370 nan 0.000 0.432 199 A N 2.027 124.940 122.820 0.155 0.000 2.359 199 A HA 0.514 4.834 4.320 0.001 0.000 0.303 199 A C -1.182 176.447 177.584 0.074 0.000 1.066 199 A CA -0.669 51.407 52.037 0.064 0.000 0.730 199 A CB 0.706 19.853 19.000 0.245 0.000 1.211 199 A HN 0.680 nan 8.150 nan 0.000 0.439 200 H N 0.725 119.752 119.070 -0.071 0.000 2.495 200 H HA 0.618 5.174 4.556 0.001 0.000 0.348 200 H C -1.549 173.510 175.328 -0.448 0.000 1.113 200 H CA -0.562 55.448 56.048 -0.063 0.000 1.195 200 H CB 1.925 31.793 29.762 0.177 0.000 1.521 200 H HN 0.561 nan 8.280 nan 0.000 0.509 201 F N 0.879 120.740 119.950 -0.148 0.000 2.482 201 F HA 0.111 4.639 4.527 0.001 0.000 0.331 201 F C 0.207 175.822 175.800 -0.308 0.000 1.115 201 F CA -1.032 56.761 58.000 -0.345 0.000 0.955 201 F CB 1.376 39.912 39.000 -0.773 0.000 1.136 201 F HN 0.516 nan 8.300 nan 0.000 0.452 202 D N 2.426 122.514 120.400 -0.520 0.000 2.344 202 D HA -0.000 4.641 4.640 0.001 0.000 0.253 202 D C 0.572 176.951 176.300 0.133 0.000 1.255 202 D CA 0.334 53.888 54.000 -0.744 0.000 0.894 202 D CB 0.532 40.665 40.800 -1.112 0.000 1.067 202 D HN 0.446 nan 8.370 nan 0.000 0.492 203 D N 2.448 122.999 120.400 0.251 0.000 2.363 203 D HA -0.073 4.568 4.640 0.001 0.000 0.226 203 D C 0.469 176.840 176.300 0.118 0.000 1.020 203 D CA 0.172 54.379 54.000 0.344 0.000 0.892 203 D CB 0.367 41.350 40.800 0.304 0.000 0.900 203 D HN 0.444 nan 8.370 nan 0.000 0.531 204 D N 0.430 120.848 120.400 0.030 0.000 2.371 204 D HA -0.052 4.589 4.640 0.001 0.000 0.221 204 D C 0.453 176.678 176.300 -0.125 0.000 0.986 204 D CA 0.545 54.528 54.000 -0.028 0.000 0.899 204 D CB 0.349 41.145 40.800 -0.007 0.000 0.902 204 D HN 0.267 nan 8.370 nan 0.000 0.530 205 E N 0.229 120.282 120.200 -0.245 0.000 2.349 205 E HA 0.180 4.531 4.350 0.001 0.000 0.262 205 E C 0.019 176.294 176.600 -0.542 0.000 1.088 205 E CA -0.019 56.090 56.400 -0.486 0.000 0.899 205 E CB 0.662 29.777 29.700 -0.976 0.000 1.044 205 E HN -0.188 nan 8.360 nan 0.000 0.420 206 T N 2.178 116.451 114.554 -0.468 0.000 2.762 206 T HA 0.223 4.574 4.350 0.001 0.000 0.303 206 T C -0.461 174.005 174.700 -0.390 0.000 0.977 206 T CA -0.423 61.479 62.100 -0.330 0.000 0.961 206 T CB -0.143 68.604 68.868 -0.202 0.000 0.944 206 T HN 0.200 nan 8.240 nan 0.000 0.481 207 W N 3.106 124.400 121.300 -0.010 0.000 2.316 207 W HA 0.479 5.139 4.660 0.001 0.000 0.311 207 W C 1.090 177.587 176.519 -0.038 0.000 1.217 207 W CA -0.598 56.743 57.345 -0.007 0.000 1.199 207 W CB 0.854 30.309 29.460 -0.009 0.000 1.202 207 W HN 0.644 nan 8.180 nan 0.000 0.528 208 T N -1.729 112.957 114.554 0.220 0.000 2.716 208 T HA 0.492 4.842 4.350 0.001 0.000 0.286 208 T C 0.149 174.923 174.700 0.124 0.000 1.052 208 T CA -0.619 61.542 62.100 0.103 0.000 1.024 208 T CB 1.320 70.195 68.868 0.012 0.000 1.349 208 T HN 0.307 nan 8.240 nan 0.000 0.525 209 S N -0.177 115.573 115.700 0.084 0.000 2.661 209 S HA 0.567 5.038 4.470 0.001 0.000 0.245 209 S C 0.269 174.940 174.600 0.119 0.000 1.117 209 S CA 0.023 58.290 58.200 0.112 0.000 1.091 209 S CB -0.942 62.297 63.200 0.063 0.000 0.887 209 S HN 1.298 nan 8.310 nan 0.000 0.491 210 S N 0.435 116.177 115.700 0.071 0.000 2.819 210 S HA 0.576 5.047 4.470 0.001 0.000 0.299 210 S C 0.823 175.242 174.600 -0.303 0.000 1.192 210 S CA 0.039 58.236 58.200 -0.005 0.000 0.847 210 S CB 0.606 63.788 63.200 -0.031 0.000 1.224 210 S HN 0.505 nan 8.310 nan 0.000 0.537 211 S N -0.348 115.071 115.700 -0.469 0.000 2.481 211 S HA 0.075 4.546 4.470 0.001 0.000 0.231 211 S C 0.643 174.988 174.600 -0.426 0.000 0.996 211 S CA 0.366 58.100 58.200 -0.778 0.000 0.942 211 S CB -0.676 62.247 63.200 -0.462 0.000 0.768 211 S HN 0.776 nan 8.310 nan 0.000 0.520 212 K N 1.653 121.888 120.400 -0.275 0.000 2.382 212 K HA 0.400 4.721 4.320 0.001 0.000 0.275 212 K C 1.382 177.806 176.600 -0.293 0.000 1.009 212 K CA 0.607 56.753 56.287 -0.234 0.000 0.970 212 K CB -0.196 32.213 32.500 -0.152 0.000 0.934 212 K HN 0.278 nan 8.250 nan 0.000 0.479 213 G N 2.437 111.018 108.800 -0.365 0.000 2.652 213 G HA2 -0.336 3.625 3.960 0.001 0.000 0.318 213 G HA3 -0.336 3.625 3.960 0.001 0.000 0.318 213 G C -0.864 173.540 174.900 -0.827 0.000 1.295 213 G CA 0.692 45.478 45.100 -0.524 0.000 0.999 213 G HN 0.658 nan 8.290 nan 0.000 0.548 214 Y N 0.556 120.617 120.300 -0.398 0.000 2.376 214 Y HA 0.491 5.041 4.550 0.001 0.000 0.340 214 Y C 0.478 176.390 175.900 0.019 0.000 0.965 214 Y CA -0.461 57.400 58.100 -0.398 0.000 1.078 214 Y CB 1.687 39.708 38.460 -0.730 0.000 1.193 214 Y HN 0.675 nan 8.280 nan 0.000 0.452 215 N N 3.016 121.935 118.700 0.365 0.000 2.405 215 N HA 0.029 4.770 4.740 0.001 0.000 0.260 215 N C 0.862 176.647 175.510 0.459 0.000 1.152 215 N CA -0.165 53.136 53.050 0.418 0.000 0.948 215 N CB 0.609 39.426 38.487 0.550 0.000 1.111 215 N HN 0.735 nan 8.380 nan 0.000 0.485 216 L N 5.900 127.344 121.223 0.370 0.000 2.012 216 L HA -0.090 4.250 4.340 0.001 0.000 0.210 216 L C 1.614 178.432 176.870 -0.087 0.000 1.073 216 L CA 1.757 56.636 54.840 0.065 0.000 0.748 216 L CB -0.987 40.935 42.059 -0.228 0.000 0.891 216 L HN 0.774 nan 8.230 nan 0.000 0.431 217 F N -0.752 119.119 119.950 -0.132 0.000 2.065 217 F HA -0.313 4.215 4.527 0.001 0.000 0.298 217 F C 2.160 177.884 175.800 -0.127 0.000 1.112 217 F CA 2.067 59.965 58.000 -0.170 0.000 1.212 217 F CB -0.413 38.511 39.000 -0.126 0.000 0.975 217 F HN 0.186 nan 8.300 nan 0.000 0.476 218 L N 0.361 121.353 121.223 -0.385 0.000 2.017 218 L HA -0.132 4.209 4.340 0.001 0.000 0.208 218 L C 2.288 179.074 176.870 -0.140 0.000 1.073 218 L CA 1.614 56.199 54.840 -0.425 0.000 0.745 218 L CB -0.883 41.231 42.059 0.092 0.000 0.894 218 L HN 0.149 nan 8.230 nan 0.000 0.432 219 V N -0.149 119.842 119.914 0.128 0.000 2.295 219 V HA -0.279 3.842 4.120 0.001 0.000 0.246 219 V C 2.772 178.890 176.094 0.041 0.000 1.049 219 V CA 1.558 63.970 62.300 0.188 0.000 1.024 219 V CB -1.432 30.624 31.823 0.388 0.000 0.648 219 V HN 0.576 nan 8.190 nan 0.000 0.447 220 A N 0.228 122.994 122.820 -0.091 0.000 1.908 220 A HA -0.193 4.128 4.320 0.001 0.000 0.218 220 A C 2.454 179.577 177.584 -0.769 0.000 1.181 220 A CA 2.354 54.126 52.037 -0.442 0.000 0.627 220 A CB -0.905 17.810 19.000 -0.475 0.000 0.818 220 A HN 0.598 nan 8.150 nan 0.000 0.445 221 A N -1.009 121.505 122.820 -0.509 0.000 1.908 221 A HA -0.224 4.097 4.320 0.001 0.000 0.218 221 A C 2.018 179.654 177.584 0.087 0.000 1.181 221 A CA 2.204 54.071 52.037 -0.283 0.000 0.627 221 A CB -0.922 17.658 19.000 -0.700 0.000 0.818 221 A HN 0.839 nan 8.150 nan 0.000 0.445 222 H N -0.519 118.502 119.070 -0.082 0.000 2.326 222 H HA -0.084 4.472 4.556 0.001 0.000 0.301 222 H C 1.976 177.228 175.328 -0.128 0.000 1.081 222 H CA 1.741 57.788 56.048 -0.002 0.000 1.334 222 H CB 0.085 29.859 29.762 0.019 0.000 1.385 222 H HN 0.374 nan 8.280 nan 0.000 0.504 223 E N 0.362 120.567 120.200 0.008 0.000 2.110 223 E HA -0.165 4.186 4.350 0.001 0.000 0.193 223 E C 2.213 178.822 176.600 0.014 0.000 0.988 223 E CA 0.977 57.360 56.400 -0.028 0.000 0.804 223 E CB -0.441 29.150 29.700 -0.182 0.000 0.745 223 E HN 0.635 nan 8.360 nan 0.000 0.458 224 F N 0.572 120.496 119.950 -0.045 0.000 2.293 224 F HA -0.043 4.484 4.527 0.001 0.000 0.300 224 F C 2.438 178.013 175.800 -0.374 0.000 1.086 224 F CA 0.231 58.143 58.000 -0.147 0.000 1.375 224 F CB -0.289 38.569 39.000 -0.236 0.000 1.045 224 F HN 0.122 nan 8.300 nan 0.000 0.516 225 G N 0.055 108.684 108.800 -0.284 0.000 2.440 225 G HA2 -0.256 3.705 3.960 0.001 0.000 0.218 225 G HA3 -0.256 3.705 3.960 0.001 0.000 0.218 225 G C 1.330 175.999 174.900 -0.385 0.000 1.154 225 G CA 0.912 45.600 45.100 -0.686 0.000 0.767 225 G HN 0.317 nan 8.290 nan 0.000 0.552 226 H N 0.899 119.860 119.070 -0.181 0.000 2.321 226 H HA -0.003 4.554 4.556 0.001 0.000 0.300 226 H C 3.058 178.373 175.328 -0.021 0.000 1.087 226 H CA 1.348 57.317 56.048 -0.130 0.000 1.319 226 H CB -0.700 28.980 29.762 -0.136 0.000 1.379 226 H HN 0.273 nan 8.280 nan 0.000 0.501 227 S N 0.553 116.373 115.700 0.200 0.000 2.407 227 S HA -0.111 4.360 4.470 0.001 0.000 0.235 227 S C 2.212 177.050 174.600 0.397 0.000 1.036 227 S CA 0.926 59.305 58.200 0.298 0.000 1.013 227 S CB -0.205 63.193 63.200 0.330 0.000 0.820 227 S HN 0.295 nan 8.310 nan 0.000 0.476 228 L N -0.379 120.976 121.223 0.219 0.000 2.567 228 L HA 0.266 4.607 4.340 0.001 0.000 0.225 228 L C 1.619 178.651 176.870 0.270 0.000 1.119 228 L CA 0.502 55.534 54.840 0.320 0.000 0.871 228 L CB 0.035 42.111 42.059 0.028 0.000 1.036 228 L HN 0.522 nan 8.230 nan 0.000 0.459 229 G N 0.149 109.006 108.800 0.095 0.000 2.183 229 G HA2 -0.157 3.803 3.960 0.001 0.000 0.168 229 G HA3 -0.157 3.803 3.960 0.001 0.000 0.168 229 G C -0.047 174.846 174.900 -0.012 0.000 1.008 229 G CA -0.664 44.450 45.100 0.024 0.000 0.677 229 G HN 0.089 nan 8.290 nan 0.000 0.498 230 L N 1.339 122.541 121.223 -0.035 0.000 2.292 230 L HA 0.522 4.863 4.340 0.001 0.000 0.284 230 L C 0.496 177.386 176.870 0.033 0.000 1.065 230 L CA -0.817 54.000 54.840 -0.038 0.000 0.806 230 L CB 1.145 43.138 42.059 -0.109 0.000 1.175 230 L HN 0.099 nan 8.230 nan 0.000 0.431 231 D N 0.518 120.928 120.400 0.017 0.000 2.507 231 D HA 0.178 4.819 4.640 0.001 0.000 0.280 231 D C -0.213 176.114 176.300 0.044 0.000 1.219 231 D CA -0.376 53.619 54.000 -0.008 0.000 1.085 231 D CB 0.559 41.330 40.800 -0.049 0.000 1.134 231 D HN 0.389 nan 8.370 nan 0.000 0.583 232 H N -0.788 118.371 119.070 0.148 0.000 2.629 232 H HA 0.265 4.822 4.556 0.001 0.000 0.357 232 H C 0.078 175.477 175.328 0.118 0.000 1.121 232 H CA -0.205 55.928 56.048 0.141 0.000 1.406 232 H CB 0.964 30.791 29.762 0.108 0.000 1.456 232 H HN 0.013 nan 8.280 nan 0.000 0.579 233 S N 0.943 116.831 115.700 0.314 0.000 2.646 233 S HA 0.125 4.596 4.470 0.001 0.000 0.276 233 S C 0.956 175.755 174.600 0.331 0.000 1.222 233 S CA -0.776 57.585 58.200 0.268 0.000 1.014 233 S CB 0.957 64.313 63.200 0.261 0.000 0.991 233 S HN 0.576 nan 8.310 nan 0.000 0.533 234 K N 1.175 121.735 120.400 0.268 0.000 2.379 234 K HA 0.232 4.552 4.320 0.001 0.000 0.194 234 K C -0.064 176.698 176.600 0.270 0.000 1.031 234 K CA 0.124 56.590 56.287 0.298 0.000 1.037 234 K CB 0.082 32.684 32.500 0.170 0.000 0.824 234 K HN 0.540 nan 8.250 nan 0.000 0.516 235 D N 0.871 121.374 120.400 0.170 0.000 2.339 235 D HA 0.011 4.652 4.640 0.001 0.000 0.256 235 D C -1.730 174.380 176.300 -0.316 0.000 1.214 235 D CA -2.000 51.986 54.000 -0.023 0.000 0.877 235 D CB 1.377 42.181 40.800 0.006 0.000 1.111 235 D HN -0.033 nan 8.370 nan 0.000 0.478 236 P HA -0.023 nan 4.420 nan 0.000 0.223 236 P C 1.095 177.949 177.300 -0.744 0.000 1.151 236 P CA 0.601 62.805 63.100 -1.494 0.000 0.787 236 P CB 0.257 31.426 31.700 -0.886 0.000 0.788 237 G N -0.565 108.020 108.800 -0.359 0.000 2.880 237 G HA2 0.256 4.217 3.960 0.001 0.000 0.209 237 G HA3 0.256 4.217 3.960 0.001 0.000 0.209 237 G C 0.666 175.508 174.900 -0.096 0.000 1.157 237 G CA 0.259 45.245 45.100 -0.191 0.000 0.779 237 G HN 0.447 nan 8.290 nan 0.000 0.539 238 A N 0.109 122.906 122.820 -0.038 0.000 2.371 238 A HA 0.506 4.827 4.320 0.001 0.000 0.257 238 A C 1.374 179.054 177.584 0.161 0.000 1.089 238 A CA -0.519 51.562 52.037 0.073 0.000 0.794 238 A CB 0.682 19.762 19.000 0.133 0.000 1.029 238 A HN 0.312 nan 8.150 nan 0.000 0.488 239 L N 1.805 123.127 121.223 0.164 0.000 2.079 239 L HA -0.123 4.217 4.340 0.001 0.000 0.210 239 L C 1.714 178.813 176.870 0.383 0.000 1.081 239 L CA 1.992 56.977 54.840 0.243 0.000 0.752 239 L CB -0.363 41.830 42.059 0.224 0.000 0.896 239 L HN 0.675 nan 8.230 nan 0.000 0.433 240 M N -1.214 118.572 119.600 0.310 0.000 2.563 240 M HA 0.089 4.570 4.480 0.001 0.000 0.231 240 M C 0.229 176.805 176.300 0.460 0.000 1.136 240 M CA -0.379 55.076 55.300 0.259 0.000 1.026 240 M CB -1.216 31.455 32.600 0.118 0.000 1.597 240 M HN 0.098 nan 8.290 nan 0.000 0.495 241 F N 3.120 123.213 119.950 0.239 0.000 2.563 241 F HA 0.116 4.644 4.527 0.002 0.000 0.363 241 F C -1.405 174.446 175.800 0.085 0.000 1.123 241 F CA -1.482 56.601 58.000 0.138 0.000 1.307 241 F CB 0.575 39.619 39.000 0.074 0.000 1.115 241 F HN -0.002 nan 8.300 nan 0.000 0.592 242 P HA -0.042 nan 4.420 nan 0.000 0.223 242 P C -0.234 176.822 177.300 -0.406 0.000 1.151 242 P CA 1.205 63.867 63.100 -0.731 0.000 0.787 242 P CB 0.104 31.265 31.700 -0.898 0.000 0.788 243 I N -0.756 119.621 120.570 -0.322 0.000 2.315 243 I HA 0.117 4.288 4.170 0.001 0.000 0.291 243 I C 0.153 176.387 176.117 0.194 0.000 1.006 243 I CA -1.157 60.149 61.300 0.010 0.000 1.265 243 I CB -0.087 37.988 38.000 0.126 0.000 1.387 243 I HN -0.127 nan 8.210 nan 0.000 0.475 244 Y N 6.259 126.596 120.300 0.061 0.000 2.745 244 Y HA 0.105 4.656 4.550 0.002 0.000 0.335 244 Y C 0.140 176.145 175.900 0.176 0.000 1.212 244 Y CA 0.624 58.803 58.100 0.132 0.000 1.535 244 Y CB 0.193 38.770 38.460 0.195 0.000 1.220 244 Y HN 0.593 nan 8.280 nan 0.000 0.531 245 T N 7.079 121.534 114.554 -0.166 0.000 3.305 245 T HA 0.064 4.415 4.350 0.001 0.000 0.348 245 T C -1.094 173.513 174.700 -0.155 0.000 1.394 245 T CA -0.478 61.580 62.100 -0.071 0.000 1.549 245 T CB -0.682 68.195 68.868 0.015 0.000 0.962 245 T HN 0.491 nan 8.240 nan 0.000 0.609 246 Y N 2.824 122.923 120.300 -0.335 0.000 2.810 246 Y HA 0.057 4.608 4.550 0.002 0.000 0.332 246 Y C 1.983 177.834 175.900 -0.081 0.000 1.243 246 Y CA 0.952 58.929 58.100 -0.205 0.000 1.537 246 Y CB 0.840 39.251 38.460 -0.082 0.000 1.265 246 Y HN 0.623 nan 8.280 nan 0.000 0.572 247 T N 0.550 114.918 114.554 -0.309 0.000 3.037 247 T HA 0.179 4.530 4.350 0.001 0.000 0.252 247 T C 1.509 176.137 174.700 -0.121 0.000 1.073 247 T CA 0.454 62.452 62.100 -0.171 0.000 1.091 247 T CB -0.321 68.439 68.868 -0.181 0.000 0.935 247 T HN 1.272 nan 8.240 nan 0.000 0.488 248 G N 1.746 110.391 108.800 -0.257 0.000 2.168 248 G HA2 -0.275 3.686 3.960 0.001 0.000 0.257 248 G HA3 -0.275 3.686 3.960 0.001 0.000 0.257 248 G C 0.005 174.895 174.900 -0.017 0.000 0.997 248 G CA 0.411 45.513 45.100 0.004 0.000 0.708 248 G HN 0.706 nan 8.290 nan 0.000 0.520 249 K N 0.031 120.380 120.400 -0.085 0.000 2.258 249 K HA 0.435 4.755 4.320 0.001 0.000 0.264 249 K C 1.663 178.269 176.600 0.010 0.000 1.007 249 K CA 0.313 56.578 56.287 -0.038 0.000 0.941 249 K CB 0.869 33.328 32.500 -0.067 0.000 0.966 249 K HN 0.094 nan 8.250 nan 0.000 0.480 250 S N 0.728 116.449 115.700 0.034 0.000 2.348 250 S HA -0.130 4.341 4.470 0.001 0.000 0.221 250 S C 0.402 175.077 174.600 0.126 0.000 1.033 250 S CA 1.041 59.276 58.200 0.059 0.000 1.010 250 S CB -0.059 63.164 63.200 0.038 0.000 0.891 250 S HN 0.552 nan 8.310 nan 0.000 0.442 251 H N -1.729 117.342 119.070 0.002 0.000 2.670 251 H HA 0.365 4.922 4.556 0.001 0.000 0.361 251 H C -1.302 174.060 175.328 0.057 0.000 1.169 251 H CA -1.145 54.920 56.048 0.029 0.000 1.198 251 H CB 1.176 30.947 29.762 0.014 0.000 1.700 251 H HN 0.265 nan 8.280 nan 0.000 0.542 252 F N 3.922 123.764 119.950 -0.180 0.000 2.456 252 F HA 0.219 4.747 4.527 0.001 0.000 0.358 252 F C -0.825 174.811 175.800 -0.272 0.000 1.095 252 F CA -0.179 57.719 58.000 -0.171 0.000 1.216 252 F CB 0.418 39.428 39.000 0.016 0.000 1.125 252 F HN 0.334 nan 8.300 nan 0.000 0.549 253 M N 7.921 127.005 119.600 -0.859 0.000 2.259 253 M HA 0.244 4.725 4.480 0.001 0.000 0.304 253 M C -1.310 174.432 176.300 -0.930 0.000 1.019 253 M CA -1.029 53.887 55.300 -0.639 0.000 0.922 253 M CB 1.572 33.954 32.600 -0.363 0.000 1.600 253 M HN 0.534 nan 8.290 nan 0.000 0.433 254 L N 6.738 127.636 121.223 -0.542 0.000 2.433 254 L HA 0.349 4.690 4.340 0.001 0.000 0.275 254 L C -2.146 174.578 176.870 -0.243 0.000 1.128 254 L CA -0.695 53.938 54.840 -0.346 0.000 0.875 254 L CB 0.032 42.020 42.059 -0.118 0.000 1.171 254 L HN 0.388 nan 8.230 nan 0.000 0.463 255 P HA 0.021 nan 4.420 nan 0.000 0.268 255 P C 0.007 177.277 177.300 -0.050 0.000 1.208 255 P CA -0.000 63.024 63.100 -0.127 0.000 0.777 255 P CB 0.577 32.221 31.700 -0.094 0.000 0.875 256 D N 0.728 121.106 120.400 -0.038 0.000 2.178 256 D HA -0.207 4.434 4.640 0.001 0.000 0.201 256 D C 1.376 177.694 176.300 0.030 0.000 0.980 256 D CA 1.364 55.362 54.000 -0.003 0.000 0.842 256 D CB -0.310 40.485 40.800 -0.009 0.000 0.948 256 D HN 0.419 nan 8.370 nan 0.000 0.472 257 D N -0.274 120.145 120.400 0.032 0.000 2.123 257 D HA -0.157 4.484 4.640 0.001 0.000 0.196 257 D C 1.396 177.759 176.300 0.105 0.000 0.992 257 D CA 1.306 55.344 54.000 0.062 0.000 0.833 257 D CB -0.044 40.793 40.800 0.061 0.000 0.954 257 D HN 0.232 nan 8.370 nan 0.000 0.455 258 D N -0.405 120.070 120.400 0.125 0.000 2.149 258 D HA -0.090 4.551 4.640 0.001 0.000 0.201 258 D C 2.323 178.779 176.300 0.261 0.000 0.972 258 D CA 0.492 54.626 54.000 0.224 0.000 0.835 258 D CB -0.005 40.933 40.800 0.229 0.000 0.966 258 D HN 0.187 nan 8.370 nan 0.000 0.476 259 V N 1.592 121.603 119.914 0.163 0.000 2.255 259 V HA -0.291 3.830 4.120 0.001 0.000 0.247 259 V C 2.611 178.798 176.094 0.156 0.000 1.051 259 V CA 1.716 64.112 62.300 0.160 0.000 1.018 259 V CB -0.630 31.245 31.823 0.087 0.000 0.641 259 V HN 0.161 nan 8.190 nan 0.000 0.445 260 Q N -0.101 119.767 119.800 0.113 0.000 2.045 260 Q HA -0.193 4.148 4.340 0.001 0.000 0.206 260 Q C 2.395 178.458 176.000 0.104 0.000 0.991 260 Q CA 1.941 57.800 55.803 0.093 0.000 0.851 260 Q CB -0.680 28.099 28.738 0.068 0.000 0.911 260 Q HN 0.738 nan 8.270 nan 0.000 0.418 261 G N 0.849 109.722 108.800 0.122 0.000 2.459 261 G HA2 -0.281 3.680 3.960 0.001 0.000 0.217 261 G HA3 -0.281 3.680 3.960 0.001 0.000 0.217 261 G C 1.358 176.331 174.900 0.122 0.000 1.183 261 G CA 0.846 46.012 45.100 0.110 0.000 0.776 261 G HN 0.294 nan 8.290 nan 0.000 0.552 262 I N 0.453 121.149 120.570 0.209 0.000 2.439 262 I HA -0.049 4.121 4.170 0.001 0.000 0.251 262 I C 2.788 179.057 176.117 0.253 0.000 1.139 262 I CA 1.157 62.616 61.300 0.263 0.000 1.438 262 I CB -0.143 38.118 38.000 0.436 0.000 1.085 262 I HN 0.233 nan 8.210 nan 0.000 0.427 263 Q N -0.497 119.424 119.800 0.203 0.000 2.230 263 Q HA -0.139 4.202 4.340 0.001 0.000 0.202 263 Q C 2.292 178.344 176.000 0.086 0.000 0.963 263 Q CA 1.491 57.389 55.803 0.159 0.000 0.866 263 Q CB -0.210 28.608 28.738 0.133 0.000 0.931 263 Q HN 0.672 nan 8.270 nan 0.000 0.452 264 S N -0.022 115.710 115.700 0.054 0.000 2.419 264 S HA -0.114 4.356 4.470 0.001 0.000 0.233 264 S C 1.706 176.267 174.600 -0.066 0.000 1.016 264 S CA 0.728 58.930 58.200 0.003 0.000 0.974 264 S CB -0.004 63.198 63.200 0.004 0.000 0.786 264 S HN 0.142 nan 8.310 nan 0.000 0.492 265 L N -0.480 120.664 121.223 -0.131 0.000 2.130 265 L HA 0.353 4.694 4.340 0.001 0.000 0.200 265 L C 1.495 178.079 176.870 -0.477 0.000 1.075 265 L CA 1.370 55.955 54.840 -0.425 0.000 0.768 265 L CB -1.148 40.478 42.059 -0.721 0.000 0.933 265 L HN 0.357 nan 8.230 nan 0.000 0.451 266 Y N -0.848 119.493 120.300 0.069 0.000 2.500 266 Y HA 0.565 5.116 4.550 0.001 0.000 0.246 266 Y C 1.330 177.269 175.900 0.065 0.000 1.146 266 Y CA -0.171 57.971 58.100 0.070 0.000 1.230 266 Y CB -0.156 38.356 38.460 0.088 0.000 1.214 266 Y HN 0.165 nan 8.280 nan 0.000 0.526 267 G N 1.690 110.587 108.800 0.162 0.000 2.877 267 G HA2 -0.210 3.750 3.960 0.001 0.000 0.279 267 G HA3 -0.210 3.750 3.960 0.001 0.000 0.279 267 G C -2.808 172.178 174.900 0.143 0.000 1.431 267 G CA -0.884 44.290 45.100 0.124 0.000 0.883 267 G HN 0.050 nan 8.290 nan 0.000 0.547 268 P HA 0.478 nan 4.420 nan 0.000 0.278 268 P C 0.875 178.233 177.300 0.096 0.000 1.266 268 P CA 0.535 63.697 63.100 0.104 0.000 0.807 268 P CB 0.417 32.164 31.700 0.078 0.000 1.094 269 G N 0.617 109.471 108.800 0.091 0.000 2.614 269 G HA2 0.072 4.033 3.960 0.001 0.000 0.239 269 G HA3 0.072 4.033 3.960 0.001 0.000 0.239 269 G C -0.131 174.803 174.900 0.057 0.000 1.240 269 G CA -0.219 44.926 45.100 0.075 0.000 0.842 269 G HN 0.391 nan 8.290 nan 0.000 0.584 270 D N 0.000 120.428 120.400 0.047 0.000 6.856 270 D HA 0.000 4.641 4.640 0.001 0.000 0.175 270 D CA 0.000 54.022 54.000 0.037 0.000 0.868 270 D CB 0.000 40.818 40.800 0.029 0.000 0.688 270 D HN 0.000 nan 8.370 nan 0.000 0.683