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 2ft1_1_G DATA FIRST_RESID 123 DATA SEQUENCE GIIMPGLRRL TIRDLLAQGR TSSNALEYVR EEVFTNNADV VAEKALKPES DATA SEQUENCE DITFSKQTAN VKTIAHWVQA SRQVMDDAPM LQSYINNRLM YGLALKEEGQ DATA SEQUENCE LLNGDGTGDN LEGLNKVATA YDTSLNATGD TRADIIAHAI YQVTESEFSA DATA SEQUENCE SGIVLNPRDW HNIALLKDNE GRYIFGGPQA FTSNIMWGLP VVPTKAQAAG DATA SEQUENCE TFTVGGFDMA SQVWDRMDAT VEVSREDRDN FVKNMLTILC EERLALAHYR DATA SEQUENCE PTAIIKGTFS S 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 123 G HA2 0.000 nan 3.960 nan 0.000 0.244 123 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 123 G C 0.000 174.907 174.900 0.012 0.000 0.946 123 G CA 0.000 45.105 45.100 0.008 0.000 0.502 124 I N 1.689 122.269 120.570 0.015 0.000 2.474 124 I HA 0.394 4.564 4.170 0.000 0.000 0.287 124 I C 0.541 176.671 176.117 0.021 0.000 1.048 124 I CA -0.845 60.469 61.300 0.024 0.000 1.383 124 I CB 1.153 39.170 38.000 0.029 0.000 1.412 124 I HN 0.190 nan 8.210 nan 0.000 0.531 125 I N 5.887 126.474 120.570 0.028 0.000 2.354 125 I HA 0.299 4.469 4.170 0.000 0.000 0.292 125 I C 0.361 176.493 176.117 0.026 0.000 0.989 125 I CA -0.627 60.686 61.300 0.021 0.000 1.188 125 I CB 1.503 39.513 38.000 0.016 0.000 1.342 125 I HN 0.461 nan 8.210 nan 0.000 0.457 126 M N 8.295 127.895 119.600 0.000 0.000 2.268 126 M HA 0.126 4.606 4.480 0.000 0.000 0.349 126 M C -1.515 174.760 176.300 -0.040 0.000 1.485 126 M CA -0.899 54.385 55.300 -0.027 0.000 1.094 126 M CB 0.549 33.124 32.600 -0.043 0.000 1.843 126 M HN 0.357 nan 8.290 nan 0.000 0.460 127 P HA 0.258 nan 4.420 nan 0.000 0.243 127 P C -0.138 177.036 177.300 -0.210 0.000 1.672 127 P CA 0.065 63.136 63.100 -0.049 0.000 1.000 127 P CB 0.136 31.899 31.700 0.104 0.000 1.562 128 G N -0.037 108.584 108.800 -0.298 0.000 3.252 128 G HA2 0.482 4.442 3.960 0.000 0.000 0.181 128 G HA3 0.482 4.442 3.960 0.000 0.000 0.181 128 G C -0.997 173.713 174.900 -0.316 0.000 1.187 128 G CA -0.353 44.414 45.100 -0.554 0.000 0.886 128 G HN 0.033 nan 8.290 nan 0.000 0.615 129 L N 0.043 121.098 121.223 -0.280 0.000 2.472 129 L HA 0.657 4.997 4.340 0.000 0.000 0.256 129 L C 0.364 177.214 176.870 -0.034 0.000 1.111 129 L CA -0.557 54.240 54.840 -0.072 0.000 0.800 129 L CB 1.175 43.262 42.059 0.046 0.000 1.286 129 L HN 0.763 nan 8.230 nan 0.000 0.479 130 R N 0.053 120.549 120.500 -0.006 0.000 2.928 130 R HA 0.423 4.763 4.340 0.000 0.000 0.248 130 R C -0.511 175.790 176.300 0.001 0.000 1.796 130 R CA -0.665 55.432 56.100 -0.004 0.000 1.477 130 R CB 0.683 30.977 30.300 -0.010 0.000 1.484 130 R HN 0.690 nan 8.270 nan 0.000 0.623 131 R N 0.766 121.266 120.500 -0.000 0.000 3.415 131 R HA 0.617 4.957 4.340 0.000 0.000 0.229 131 R C -0.982 175.299 176.300 -0.032 0.000 1.651 131 R CA -0.920 55.170 56.100 -0.018 0.000 0.998 131 R CB 0.836 31.122 30.300 -0.024 0.000 1.805 131 R HN 0.114 nan 8.270 nan 0.000 0.534 132 L N 1.252 122.440 121.223 -0.059 0.000 2.322 132 L HA 0.451 4.791 4.340 0.000 0.000 0.281 132 L C -0.691 176.130 176.870 -0.082 0.000 1.014 132 L CA -0.830 53.969 54.840 -0.069 0.000 0.815 132 L CB 2.334 44.341 42.059 -0.088 0.000 1.247 132 L HN 0.668 nan 8.230 nan 0.000 0.421 133 T N 2.863 117.373 114.554 -0.073 0.000 2.882 133 T HA 0.341 4.691 4.350 0.000 0.000 0.287 133 T C 1.666 176.296 174.700 -0.117 0.000 0.992 133 T CA -0.497 61.553 62.100 -0.083 0.000 1.076 133 T CB 1.605 70.437 68.868 -0.060 0.000 0.961 133 T HN 0.399 nan 8.240 nan 0.000 0.490 134 I N 1.263 121.748 120.570 -0.142 0.000 2.248 134 I HA -0.214 3.956 4.170 0.000 0.000 0.248 134 I C 2.818 178.845 176.117 -0.151 0.000 1.107 134 I CA 1.311 62.497 61.300 -0.190 0.000 1.373 134 I CB -0.335 37.554 38.000 -0.185 0.000 1.055 134 I HN 0.649 nan 8.210 nan 0.000 0.418 135 R N 1.073 121.505 120.500 -0.114 0.000 2.127 135 R HA -0.205 4.135 4.340 0.000 0.000 0.238 135 R C 1.702 177.946 176.300 -0.092 0.000 1.134 135 R CA 1.820 57.861 56.100 -0.098 0.000 0.975 135 R CB -0.158 30.094 30.300 -0.080 0.000 0.865 135 R HN 0.390 nan 8.270 nan 0.000 0.447 136 D N 0.441 120.789 120.400 -0.086 0.000 2.149 136 D HA -0.115 4.525 4.640 0.000 0.000 0.201 136 D C 1.724 177.984 176.300 -0.068 0.000 0.972 136 D CA 0.902 54.859 54.000 -0.071 0.000 0.835 136 D CB 0.001 40.764 40.800 -0.061 0.000 0.966 136 D HN 0.312 nan 8.370 nan 0.000 0.476 137 L N 0.466 121.636 121.223 -0.089 0.000 2.622 137 L HA 0.030 4.370 4.340 0.000 0.000 0.233 137 L C 0.574 177.436 176.870 -0.014 0.000 1.156 137 L CA 0.263 55.065 54.840 -0.063 0.000 0.866 137 L CB -0.108 41.852 42.059 -0.165 0.000 0.980 137 L HN -0.117 nan 8.230 nan 0.000 0.448 138 L N -1.061 120.129 121.223 -0.055 0.000 2.319 138 L HA 0.579 4.919 4.340 0.000 0.000 0.267 138 L C 0.291 177.095 176.870 -0.110 0.000 1.011 138 L CA -0.690 54.108 54.840 -0.070 0.000 0.818 138 L CB 1.544 43.538 42.059 -0.109 0.000 1.316 138 L HN -0.219 nan 8.230 nan 0.000 0.432 139 A N 1.648 124.380 122.820 -0.148 0.000 2.395 139 A HA 0.376 4.696 4.320 0.000 0.000 0.286 139 A C -0.287 177.120 177.584 -0.295 0.000 1.193 139 A CA -0.218 51.709 52.037 -0.183 0.000 0.852 139 A CB -0.263 18.636 19.000 -0.167 0.000 1.118 139 A HN 0.712 nan 8.150 nan 0.000 0.524 140 Q N 1.082 120.734 119.800 -0.247 0.000 2.259 140 Q HA 0.577 4.917 4.340 0.000 0.000 0.249 140 Q C 0.368 176.151 176.000 -0.362 0.000 0.914 140 Q CA 0.080 55.715 55.803 -0.280 0.000 0.904 140 Q CB 1.788 30.428 28.738 -0.163 0.000 1.213 140 Q HN 0.845 nan 8.270 nan 0.000 0.428 141 G N 1.273 109.796 108.800 -0.461 0.000 2.692 141 G HA2 0.580 4.540 3.960 0.000 0.000 0.291 141 G HA3 0.580 4.540 3.960 0.000 0.000 0.291 141 G C -1.370 173.528 174.900 -0.004 0.000 1.423 141 G CA -0.829 43.999 45.100 -0.454 0.000 0.843 141 G HN 0.433 nan 8.290 nan 0.000 0.486 142 R N -0.216 120.438 120.500 0.257 0.000 2.589 142 R HA 0.767 5.107 4.340 0.000 0.000 0.293 142 R C -0.446 176.091 176.300 0.395 0.000 0.963 142 R CA -0.587 55.694 56.100 0.301 0.000 0.905 142 R CB 2.295 32.686 30.300 0.151 0.000 1.144 142 R HN 0.535 nan 8.270 nan 0.000 0.459 143 T N -0.989 113.712 114.554 0.245 0.000 2.831 143 T HA 0.392 4.742 4.350 0.000 0.000 0.287 143 T C 0.116 174.835 174.700 0.032 0.000 1.070 143 T CA -0.382 61.759 62.100 0.069 0.000 1.010 143 T CB 1.652 70.480 68.868 -0.065 0.000 1.264 143 T HN 0.476 nan 8.240 nan 0.000 0.532 144 S N -0.075 115.614 115.700 -0.019 0.000 2.648 144 S HA 0.287 4.757 4.470 0.000 0.000 0.270 144 S C 0.466 175.051 174.600 -0.026 0.000 1.080 144 S CA -0.300 57.893 58.200 -0.011 0.000 1.159 144 S CB 0.546 63.740 63.200 -0.010 0.000 1.091 144 S HN 0.605 nan 8.310 nan 0.000 0.605 145 S N 2.110 117.778 115.700 -0.054 0.000 2.580 145 S HA 0.249 4.719 4.470 0.000 0.000 0.274 145 S C 1.116 175.693 174.600 -0.038 0.000 1.329 145 S CA -0.331 57.836 58.200 -0.055 0.000 1.036 145 S CB 0.802 63.950 63.200 -0.087 0.000 0.919 145 S HN 0.387 nan 8.310 nan 0.000 0.515 146 N N 2.644 121.327 118.700 -0.027 0.000 2.166 146 N HA 0.027 4.768 4.740 0.000 0.000 0.186 146 N C -0.094 175.408 175.510 -0.012 0.000 1.019 146 N CA 1.317 54.359 53.050 -0.014 0.000 0.856 146 N CB -0.031 38.449 38.487 -0.011 0.000 0.993 146 N HN 0.661 nan 8.380 nan 0.000 0.426 147 A N -0.599 122.207 122.820 -0.025 0.000 2.572 147 A HA 0.569 4.889 4.320 0.000 0.000 0.295 147 A C -1.612 175.946 177.584 -0.043 0.000 1.072 147 A CA -0.705 51.322 52.037 -0.017 0.000 0.691 147 A CB 1.096 20.092 19.000 -0.006 0.000 1.291 147 A HN 0.132 nan 8.150 nan 0.000 0.404 148 L N 1.408 122.613 121.223 -0.030 0.000 2.322 148 L HA 0.496 4.836 4.340 0.000 0.000 0.281 148 L C -0.263 176.630 176.870 0.039 0.000 1.014 148 L CA -0.335 54.473 54.840 -0.053 0.000 0.815 148 L CB 1.848 43.804 42.059 -0.172 0.000 1.247 148 L HN 0.800 nan 8.230 nan 0.000 0.421 149 E N 3.262 123.462 120.200 -0.000 0.000 2.171 149 E HA 0.455 4.805 4.350 0.000 0.000 0.271 149 E C -1.523 175.104 176.600 0.045 0.000 0.916 149 E CA -0.462 55.918 56.400 -0.034 0.000 0.774 149 E CB 2.046 31.703 29.700 -0.072 0.000 1.128 149 E HN 0.417 nan 8.360 nan 0.000 0.403 150 Y N -0.989 119.309 120.300 -0.005 0.000 2.974 150 Y HA 0.743 5.293 4.550 0.000 0.000 0.310 150 Y C -1.135 174.757 175.900 -0.013 0.000 1.526 150 Y CA -1.254 56.844 58.100 -0.004 0.000 1.087 150 Y CB 0.691 39.211 38.460 0.100 0.000 1.404 150 Y HN 0.106 nan 8.280 nan 0.000 0.491 151 V N 1.601 121.632 119.914 0.195 0.000 2.483 151 V HA 0.524 4.644 4.120 0.000 0.000 0.297 151 V C -0.625 175.632 176.094 0.272 0.000 1.027 151 V CA -0.891 61.446 62.300 0.062 0.000 0.855 151 V CB 1.350 33.056 31.823 -0.194 0.000 0.995 151 V HN 0.764 nan 8.190 nan 0.000 0.424 152 R N 3.037 123.717 120.500 0.299 0.000 2.229 152 R HA 0.329 4.669 4.340 0.000 0.000 0.328 152 R C 0.063 176.584 176.300 0.368 0.000 1.009 152 R CA -0.420 55.899 56.100 0.365 0.000 0.864 152 R CB 0.964 31.456 30.300 0.319 0.000 1.085 152 R HN 0.888 nan 8.270 nan 0.000 0.453 153 E N 3.604 124.013 120.200 0.348 0.000 2.324 153 E HA -0.052 4.298 4.350 0.000 0.000 0.271 153 E C -0.217 176.404 176.600 0.035 0.000 1.028 153 E CA -0.019 56.482 56.400 0.168 0.000 0.890 153 E CB 0.824 30.577 29.700 0.088 0.000 1.004 153 E HN 0.589 nan 8.360 nan 0.000 0.431 154 E N 2.895 123.048 120.200 -0.080 0.000 2.611 154 E HA 0.120 4.470 4.350 0.000 0.000 0.284 154 E C 0.061 176.636 176.600 -0.042 0.000 0.800 154 E CA 0.040 56.421 56.400 -0.032 0.000 1.264 154 E CB -0.275 29.415 29.700 -0.015 0.000 1.735 154 E HN 0.325 nan 8.360 nan 0.000 0.526 155 V N 2.417 122.297 119.914 -0.057 0.000 2.509 155 V HA 0.139 4.259 4.120 0.000 0.000 0.284 155 V C -0.458 175.660 176.094 0.040 0.000 1.047 155 V CA -0.350 61.947 62.300 -0.005 0.000 0.952 155 V CB 0.904 32.723 31.823 -0.006 0.000 0.988 155 V HN 0.235 nan 8.190 nan 0.000 0.469 156 F N 4.001 123.889 119.950 -0.103 0.000 2.564 156 F HA 0.425 4.952 4.527 0.000 0.000 0.368 156 F C 0.489 176.251 175.800 -0.063 0.000 1.127 156 F CA -1.284 56.657 58.000 -0.099 0.000 1.170 156 F CB 0.733 39.685 39.000 -0.080 0.000 1.397 156 F HN 0.488 nan 8.300 nan 0.000 0.493 157 T N 3.679 118.302 114.554 0.116 0.000 3.182 157 T HA 0.033 4.383 4.350 0.000 0.000 0.274 157 T C 0.190 174.805 174.700 -0.143 0.000 0.997 157 T CA -0.096 61.972 62.100 -0.054 0.000 1.082 157 T CB -0.809 68.058 68.868 -0.002 0.000 1.005 157 T HN 0.510 nan 8.240 nan 0.000 0.688 158 N N 3.016 121.439 118.700 -0.462 0.000 2.411 158 N HA 0.082 4.822 4.740 0.000 0.000 0.259 158 N C 0.496 175.883 175.510 -0.206 0.000 1.103 158 N CA -0.162 52.608 53.050 -0.465 0.000 0.954 158 N CB 0.354 38.357 38.487 -0.808 0.000 1.085 158 N HN 0.294 nan 8.380 nan 0.000 0.485 159 N N 2.003 120.646 118.700 -0.095 0.000 2.235 159 N HA 0.124 4.864 4.740 0.000 0.000 0.231 159 N C -0.662 174.827 175.510 -0.035 0.000 1.177 159 N CA -0.240 52.775 53.050 -0.057 0.000 0.874 159 N CB 0.702 39.171 38.487 -0.029 0.000 1.097 159 N HN 0.582 nan 8.380 nan 0.000 0.518 160 A N 1.023 123.822 122.820 -0.035 0.000 2.565 160 A HA 0.166 4.486 4.320 0.000 0.000 0.237 160 A C 0.109 177.682 177.584 -0.019 0.000 1.053 160 A CA 0.764 52.792 52.037 -0.013 0.000 0.755 160 A CB 0.191 19.187 19.000 -0.006 0.000 0.980 160 A HN 0.360 nan 8.150 nan 0.000 0.506 161 D N 0.087 120.481 120.400 -0.010 0.000 2.692 161 D HA 0.449 5.089 4.640 0.000 0.000 0.303 161 D C -1.053 175.244 176.300 -0.006 0.000 1.278 161 D CA -0.377 53.616 54.000 -0.011 0.000 0.852 161 D CB 1.361 42.153 40.800 -0.013 0.000 1.375 161 D HN 0.410 nan 8.370 nan 0.000 0.453 162 V N 0.785 120.696 119.914 -0.006 0.000 2.649 162 V HA 0.562 4.682 4.120 0.000 0.000 0.292 162 V C -0.106 175.987 176.094 -0.003 0.000 1.055 162 V CA -0.358 61.939 62.300 -0.004 0.000 1.023 162 V CB 1.140 32.960 31.823 -0.004 0.000 0.992 162 V HN 0.393 nan 8.190 nan 0.000 0.480 163 V N 3.003 122.917 119.914 -0.001 0.000 2.686 163 V HA 0.740 4.860 4.120 0.000 0.000 0.306 163 V C 0.288 176.382 176.094 0.000 0.000 1.065 163 V CA -0.620 61.680 62.300 -0.000 0.000 0.894 163 V CB 1.759 33.583 31.823 0.002 0.000 1.004 163 V HN 1.075 nan 8.190 nan 0.000 0.424 164 A N 3.423 126.243 122.820 -0.000 0.000 2.287 164 A HA 0.612 4.932 4.320 0.000 0.000 0.273 164 A C 0.395 177.980 177.584 0.001 0.000 1.091 164 A CA -0.486 51.551 52.037 0.000 0.000 0.817 164 A CB 0.252 19.252 19.000 -0.000 0.000 1.069 164 A HN 0.965 nan 8.150 nan 0.000 0.492 165 E N 0.437 120.638 120.200 0.001 0.000 2.398 165 E HA 0.240 4.590 4.350 0.000 0.000 0.263 165 E C -0.611 175.989 176.600 0.001 0.000 1.046 165 E CA -0.100 56.300 56.400 0.001 0.000 0.908 165 E CB 0.272 29.973 29.700 0.001 0.000 0.963 165 E HN 0.588 nan 8.360 nan 0.000 0.431 166 K N -1.309 119.092 120.400 0.002 0.000 3.341 166 K HA -0.219 4.101 4.320 0.000 0.000 0.305 166 K C -0.560 176.041 176.600 0.002 0.000 1.270 166 K CA 0.760 57.048 56.287 0.002 0.000 0.897 166 K CB -1.612 30.889 32.500 0.001 0.000 1.264 166 K HN 0.676 nan 8.250 nan 0.000 0.468 167 A N 0.736 123.557 122.820 0.002 0.000 2.337 167 A HA 0.676 4.996 4.320 0.000 0.000 0.331 167 A C -0.356 177.229 177.584 0.002 0.000 1.137 167 A CA -0.794 51.243 52.037 0.001 0.000 0.807 167 A CB 1.093 20.093 19.000 0.001 0.000 1.250 167 A HN 0.217 nan 8.150 nan 0.000 0.468 168 L N 0.862 122.087 121.223 0.002 0.000 2.439 168 L HA 0.353 4.693 4.340 0.000 0.000 0.269 168 L C 0.212 177.084 176.870 0.004 0.000 1.179 168 L CA 0.553 55.395 54.840 0.003 0.000 0.828 168 L CB 0.269 42.330 42.059 0.003 0.000 1.106 168 L HN 0.692 nan 8.230 nan 0.000 0.467 169 K N 3.968 124.371 120.400 0.005 0.000 2.106 169 K HA 0.538 4.858 4.320 0.000 0.000 0.246 169 K C -2.281 174.323 176.600 0.007 0.000 0.987 169 K CA -1.654 54.637 56.287 0.006 0.000 0.904 169 K CB 0.345 32.851 32.500 0.009 0.000 1.071 169 K HN 0.505 nan 8.250 nan 0.000 0.453 170 P HA 0.090 nan 4.420 nan 0.000 0.278 170 P C -1.266 176.043 177.300 0.014 0.000 1.238 170 P CA -0.379 62.725 63.100 0.007 0.000 0.794 170 P CB 0.648 32.350 31.700 0.002 0.000 0.955 171 E N 1.695 121.904 120.200 0.015 0.000 2.113 171 E HA 0.332 4.682 4.350 0.000 0.000 0.273 171 E C -0.821 175.798 176.600 0.031 0.000 0.924 171 E CA -0.416 55.999 56.400 0.024 0.000 0.764 171 E CB 0.658 30.370 29.700 0.020 0.000 1.104 171 E HN 0.318 nan 8.360 nan 0.000 0.406 172 S N 3.285 119.017 115.700 0.053 0.000 2.672 172 S HA 0.303 4.773 4.470 0.000 0.000 0.276 172 S C -0.651 174.005 174.600 0.094 0.000 1.207 172 S CA -0.661 57.589 58.200 0.083 0.000 1.002 172 S CB 1.336 64.625 63.200 0.150 0.000 0.998 172 S HN 0.679 nan 8.310 nan 0.000 0.542 173 D N -0.148 120.323 120.400 0.119 0.000 2.671 173 D HA 0.563 5.203 4.640 0.000 0.000 0.232 173 D C -1.397 174.969 176.300 0.111 0.000 1.114 173 D CA -0.462 53.590 54.000 0.087 0.000 0.858 173 D CB 0.954 41.783 40.800 0.048 0.000 1.544 173 D HN 0.365 nan 8.370 nan 0.000 0.471 174 I N 2.887 123.455 120.570 -0.003 0.000 2.503 174 I HA 0.225 4.395 4.170 0.000 0.000 0.282 174 I C -0.334 175.619 176.117 -0.273 0.000 1.059 174 I CA -0.619 60.572 61.300 -0.180 0.000 1.081 174 I CB 1.946 39.741 38.000 -0.342 0.000 1.210 174 I HN 0.305 nan 8.210 nan 0.000 0.450 175 T N 5.557 119.958 114.554 -0.256 0.000 2.913 175 T HA 0.525 4.875 4.350 0.000 0.000 0.297 175 T C -0.555 173.932 174.700 -0.355 0.000 1.029 175 T CA 0.264 62.255 62.100 -0.181 0.000 1.104 175 T CB 0.679 69.499 68.868 -0.079 0.000 0.964 175 T HN 0.190 nan 8.240 nan 0.000 0.532 176 F N 0.866 120.821 119.950 0.008 0.000 2.588 176 F HA 0.515 5.042 4.527 0.000 0.000 0.310 176 F C 0.107 175.907 175.800 -0.001 0.000 1.082 176 F CA -1.011 56.990 58.000 0.003 0.000 0.929 176 F CB 2.225 41.219 39.000 -0.010 0.000 1.254 176 F HN 0.583 nan 8.300 nan 0.000 0.455 177 S N 1.999 117.857 115.700 0.263 0.000 2.557 177 S HA 0.441 4.911 4.470 0.000 0.000 0.291 177 S C -1.205 173.425 174.600 0.050 0.000 1.116 177 S CA -1.021 57.248 58.200 0.115 0.000 0.992 177 S CB 1.859 65.108 63.200 0.080 0.000 1.028 177 S HN 0.671 nan 8.310 nan 0.000 0.484 178 K N 2.382 122.773 120.400 -0.016 0.000 2.312 178 K HA 0.246 4.566 4.320 0.000 0.000 0.287 178 K C -0.622 175.879 176.600 -0.164 0.000 1.062 178 K CA -0.204 56.025 56.287 -0.096 0.000 0.934 178 K CB 0.368 32.819 32.500 -0.083 0.000 1.027 178 K HN 0.612 nan 8.250 nan 0.000 0.478 179 Q N 2.003 121.593 119.800 -0.351 0.000 2.348 179 Q HA 0.382 4.722 4.340 0.000 0.000 0.271 179 Q C -0.937 174.694 176.000 -0.616 0.000 1.067 179 Q CA -0.637 54.879 55.803 -0.478 0.000 0.839 179 Q CB 2.423 30.824 28.738 -0.562 0.000 1.354 179 Q HN 0.594 nan 8.270 nan 0.000 0.447 180 T N 0.771 115.134 114.554 -0.317 0.000 2.841 180 T HA 0.686 5.036 4.350 0.000 0.000 0.285 180 T C -1.016 173.697 174.700 0.022 0.000 0.991 180 T CA -0.583 61.429 62.100 -0.148 0.000 0.966 180 T CB 1.398 70.218 68.868 -0.079 0.000 0.962 180 T HN 0.561 nan 8.240 nan 0.000 0.438 181 A N 4.159 127.072 122.820 0.156 0.000 2.267 181 A HA 0.613 4.933 4.320 0.000 0.000 0.315 181 A C 0.195 177.846 177.584 0.112 0.000 1.297 181 A CA -0.898 51.262 52.037 0.206 0.000 0.865 181 A CB 0.270 19.476 19.000 0.343 0.000 1.165 181 A HN 0.760 nan 8.150 nan 0.000 0.513 182 N N 0.951 119.699 118.700 0.079 0.000 2.503 182 N HA 0.261 5.001 4.740 0.000 0.000 0.267 182 N C -0.386 175.156 175.510 0.054 0.000 1.214 182 N CA -0.119 52.961 53.050 0.050 0.000 0.959 182 N CB 1.471 39.980 38.487 0.038 0.000 1.142 182 N HN 0.306 nan 8.380 nan 0.000 0.455 183 V N 2.361 122.298 119.914 0.039 0.000 2.406 183 V HA 0.190 4.311 4.120 0.000 0.000 0.272 183 V C 0.385 176.498 176.094 0.032 0.000 1.043 183 V CA -0.372 61.952 62.300 0.040 0.000 0.915 183 V CB 0.828 32.670 31.823 0.033 0.000 0.988 183 V HN 0.453 nan 8.190 nan 0.000 0.466 184 K N 2.662 123.081 120.400 0.032 0.000 2.221 184 K HA 0.690 5.010 4.320 0.000 0.000 0.243 184 K C -0.326 176.286 176.600 0.020 0.000 0.968 184 K CA -0.587 55.715 56.287 0.024 0.000 0.846 184 K CB 2.086 34.599 32.500 0.023 0.000 1.141 184 K HN 0.618 nan 8.250 nan 0.000 0.434 185 T N 1.396 115.959 114.554 0.016 0.000 2.829 185 T HA 0.633 4.983 4.350 0.000 0.000 0.280 185 T C 0.154 174.857 174.700 0.007 0.000 0.999 185 T CA -0.607 61.502 62.100 0.015 0.000 0.983 185 T CB 0.932 69.813 68.868 0.022 0.000 0.968 185 T HN 0.317 nan 8.240 nan 0.000 0.446 186 I N 2.063 122.631 120.570 -0.004 0.000 2.509 186 I HA 0.832 5.002 4.170 0.000 0.000 0.293 186 I C -0.018 176.085 176.117 -0.023 0.000 1.020 186 I CA -0.779 60.503 61.300 -0.030 0.000 1.088 186 I CB 1.804 39.767 38.000 -0.061 0.000 1.267 186 I HN 0.847 nan 8.210 nan 0.000 0.430 187 A N 4.394 127.197 122.820 -0.029 0.000 2.483 187 A HA 0.834 5.154 4.320 0.000 0.000 0.294 187 A C -1.595 176.055 177.584 0.109 0.000 1.077 187 A CA -0.561 51.503 52.037 0.045 0.000 0.633 187 A CB 1.653 20.726 19.000 0.121 0.000 1.318 187 A HN 0.992 nan 8.150 nan 0.000 0.455 188 H N -1.926 117.191 119.070 0.079 0.000 3.005 188 H HA 0.659 5.215 4.556 0.000 0.000 0.311 188 H C -1.444 173.961 175.328 0.128 0.000 1.366 188 H CA -0.953 55.121 56.048 0.043 0.000 1.210 188 H CB 0.787 30.504 29.762 -0.075 0.000 1.894 188 H HN 1.358 nan 8.280 nan 0.000 0.520 189 W N 0.781 122.096 121.300 0.024 0.000 2.992 189 W HA 0.735 5.395 4.660 0.000 0.000 0.342 189 W C -2.088 174.383 176.519 -0.079 0.000 1.176 189 W CA -1.321 55.993 57.345 -0.051 0.000 1.118 189 W CB 1.022 30.481 29.460 -0.002 0.000 1.457 189 W HN 0.479 nan 8.180 nan 0.000 0.573 190 V N 1.324 121.353 119.914 0.191 0.000 2.733 190 V HA 0.220 4.340 4.120 0.000 0.000 0.306 190 V C -0.462 175.782 176.094 0.250 0.000 1.084 190 V CA -0.831 61.500 62.300 0.053 0.000 0.905 190 V CB 1.763 33.554 31.823 -0.054 0.000 1.010 190 V HN 0.575 nan 8.190 nan 0.000 0.424 191 Q N 2.326 122.275 119.800 0.249 0.000 2.274 191 Q HA 0.753 5.093 4.340 0.000 0.000 0.256 191 Q C -0.219 175.852 176.000 0.118 0.000 0.927 191 Q CA -0.211 55.730 55.803 0.230 0.000 0.939 191 Q CB 2.024 30.923 28.738 0.269 0.000 1.201 191 Q HN 0.957 nan 8.270 nan 0.000 0.426 192 A N 1.940 124.818 122.820 0.097 0.000 2.423 192 A HA 0.539 4.859 4.320 0.000 0.000 0.304 192 A C -0.691 176.929 177.584 0.059 0.000 1.104 192 A CA -0.665 51.412 52.037 0.067 0.000 0.757 192 A CB 1.961 20.997 19.000 0.060 0.000 1.313 192 A HN 0.558 nan 8.150 nan 0.000 0.423 193 S N -0.193 115.535 115.700 0.046 0.000 2.455 193 S HA 0.192 4.662 4.470 0.000 0.000 0.278 193 S C 1.388 176.012 174.600 0.039 0.000 1.216 193 S CA -0.166 58.058 58.200 0.039 0.000 1.055 193 S CB 0.198 63.415 63.200 0.028 0.000 0.939 193 S HN 0.816 nan 8.310 nan 0.000 0.494 194 R N 4.668 125.194 120.500 0.042 0.000 2.113 194 R HA -0.216 4.124 4.340 0.000 0.000 0.244 194 R C 1.918 178.239 176.300 0.035 0.000 1.142 194 R CA 2.690 58.816 56.100 0.045 0.000 0.953 194 R CB -0.737 29.595 30.300 0.053 0.000 0.860 194 R HN 0.776 nan 8.270 nan 0.000 0.438 195 Q N -0.284 119.533 119.800 0.028 0.000 1.956 195 Q HA -0.145 4.195 4.340 0.000 0.000 0.208 195 Q C 2.175 178.187 176.000 0.021 0.000 0.998 195 Q CA 2.398 58.214 55.803 0.022 0.000 0.855 195 Q CB -0.601 28.146 28.738 0.015 0.000 0.928 195 Q HN 0.200 nan 8.270 nan 0.000 0.418 196 V N 0.523 120.449 119.914 0.020 0.000 2.313 196 V HA -0.375 3.745 4.120 0.000 0.000 0.253 196 V C 2.160 178.267 176.094 0.021 0.000 1.070 196 V CA 1.952 64.263 62.300 0.018 0.000 1.057 196 V CB -0.626 31.209 31.823 0.019 0.000 0.653 196 V HN 0.448 nan 8.190 nan 0.000 0.450 197 M N -0.627 118.989 119.600 0.028 0.000 2.117 197 M HA -0.131 4.349 4.480 0.000 0.000 0.262 197 M C 1.965 178.281 176.300 0.027 0.000 1.065 197 M CA 1.613 56.931 55.300 0.031 0.000 1.114 197 M CB -1.394 31.228 32.600 0.037 0.000 1.361 197 M HN 0.402 nan 8.290 nan 0.000 0.408 198 D N 0.495 120.910 120.400 0.025 0.000 2.224 198 D HA -0.118 4.522 4.640 0.000 0.000 0.205 198 D C 1.445 177.755 176.300 0.017 0.000 0.965 198 D CA 0.922 54.935 54.000 0.022 0.000 0.852 198 D CB -0.119 40.695 40.800 0.023 0.000 0.947 198 D HN 0.360 nan 8.370 nan 0.000 0.494 199 D N 0.732 121.141 120.400 0.015 0.000 2.123 199 D HA -0.014 4.626 4.640 0.000 0.000 0.200 199 D C 0.794 177.099 176.300 0.008 0.000 0.976 199 D CA 0.659 54.665 54.000 0.010 0.000 0.831 199 D CB 0.209 41.014 40.800 0.008 0.000 0.974 199 D HN 0.043 nan 8.370 nan 0.000 0.469 200 A N 1.041 123.867 122.820 0.010 0.000 2.802 200 A HA 0.436 4.756 4.320 0.000 0.000 0.344 200 A C -1.841 175.753 177.584 0.017 0.000 1.215 200 A CA -1.174 50.867 52.037 0.008 0.000 0.821 200 A CB 1.144 20.145 19.000 0.001 0.000 1.099 200 A HN -0.142 nan 8.150 nan 0.000 0.479 201 P HA -0.264 nan 4.420 nan 0.000 0.216 201 P C 1.935 179.254 177.300 0.031 0.000 1.153 201 P CA 1.957 65.071 63.100 0.023 0.000 0.858 201 P CB -0.150 31.561 31.700 0.018 0.000 0.789 202 M N -2.221 117.396 119.600 0.027 0.000 2.159 202 M HA -0.116 4.364 4.480 0.000 0.000 0.263 202 M C 1.974 178.312 176.300 0.064 0.000 1.063 202 M CA 1.818 57.141 55.300 0.038 0.000 1.110 202 M CB -1.528 31.084 32.600 0.020 0.000 1.374 202 M HN -0.135 nan 8.290 nan 0.000 0.411 203 L N 1.002 122.253 121.223 0.046 0.000 2.012 203 L HA -0.211 4.129 4.340 0.000 0.000 0.210 203 L C 2.714 179.666 176.870 0.135 0.000 1.073 203 L CA 2.242 57.124 54.840 0.070 0.000 0.748 203 L CB -1.163 40.912 42.059 0.026 0.000 0.891 203 L HN 0.607 nan 8.230 nan 0.000 0.431 204 Q N -1.106 118.747 119.800 0.088 0.000 2.045 204 Q HA -0.282 4.058 4.340 0.000 0.000 0.206 204 Q C 2.399 178.449 176.000 0.083 0.000 0.991 204 Q CA 2.515 58.366 55.803 0.079 0.000 0.851 204 Q CB -0.385 28.385 28.738 0.053 0.000 0.911 204 Q HN 0.620 nan 8.270 nan 0.000 0.418 205 S N -0.879 114.868 115.700 0.079 0.000 2.387 205 S HA -0.237 4.233 4.470 0.000 0.000 0.230 205 S C 1.694 176.342 174.600 0.079 0.000 1.035 205 S CA 1.500 59.740 58.200 0.066 0.000 1.014 205 S CB -0.551 62.686 63.200 0.062 0.000 0.836 205 S HN 0.646 nan 8.310 nan 0.000 0.466 206 Y N 1.898 122.201 120.300 0.004 0.000 2.114 206 Y HA -0.072 4.478 4.550 0.000 0.000 0.284 206 Y C 1.906 177.809 175.900 0.006 0.000 1.143 206 Y CA 1.935 60.036 58.100 0.001 0.000 1.135 206 Y CB -0.552 37.907 38.460 -0.003 0.000 0.980 206 Y HN 0.289 nan 8.280 nan 0.000 0.499 207 I N 0.778 121.384 120.570 0.060 0.000 2.194 207 I HA -0.405 3.765 4.170 0.000 0.000 0.246 207 I C 2.022 178.077 176.117 -0.104 0.000 1.093 207 I CA 1.528 62.806 61.300 -0.036 0.000 1.355 207 I CB -0.687 37.357 38.000 0.074 0.000 1.046 207 I HN 0.372 nan 8.210 nan 0.000 0.413 208 N N 1.266 119.935 118.700 -0.051 0.000 2.025 208 N HA -0.176 4.564 4.740 0.000 0.000 0.194 208 N C 1.507 176.979 175.510 -0.065 0.000 1.044 208 N CA 1.397 54.425 53.050 -0.036 0.000 0.851 208 N CB -0.759 37.725 38.487 -0.006 0.000 1.036 208 N HN 0.400 nan 8.380 nan 0.000 0.422 209 N N 0.886 119.527 118.700 -0.100 0.000 2.585 209 N HA -0.113 4.627 4.740 0.000 0.000 0.188 209 N C 1.654 177.066 175.510 -0.163 0.000 1.102 209 N CA 0.388 53.372 53.050 -0.109 0.000 0.920 209 N CB 0.121 38.544 38.487 -0.106 0.000 0.963 209 N HN 0.231 nan 8.380 nan 0.000 0.447 210 R N 0.862 121.212 120.500 -0.249 0.000 2.075 210 R HA 0.207 4.547 4.340 0.000 0.000 0.220 210 R C 2.135 178.429 176.300 -0.010 0.000 1.118 210 R CA 0.577 56.544 56.100 -0.223 0.000 0.986 210 R CB -0.623 29.438 30.300 -0.399 0.000 0.884 210 R HN 0.067 nan 8.270 nan 0.000 0.439 211 L N 0.413 121.622 121.223 -0.024 0.000 2.187 211 L HA -0.170 4.170 4.340 0.000 0.000 0.213 211 L C 2.083 179.048 176.870 0.158 0.000 1.100 211 L CA 0.849 55.725 54.840 0.060 0.000 0.765 211 L CB -0.411 41.617 42.059 -0.053 0.000 0.904 211 L HN 0.247 nan 8.230 nan 0.000 0.437 212 M N -1.234 118.419 119.600 0.090 0.000 2.117 212 M HA -0.251 4.229 4.480 0.000 0.000 0.262 212 M C 2.333 178.686 176.300 0.088 0.000 1.065 212 M CA 1.856 57.204 55.300 0.079 0.000 1.114 212 M CB -1.225 31.405 32.600 0.050 0.000 1.361 212 M HN 0.240 nan 8.290 nan 0.000 0.408 213 Y N 0.973 121.262 120.300 -0.018 0.000 2.153 213 Y HA 0.020 4.570 4.550 0.000 0.000 0.289 213 Y C 2.359 178.253 175.900 -0.009 0.000 1.127 213 Y CA 1.808 59.893 58.100 -0.025 0.000 1.131 213 Y CB -0.941 37.493 38.460 -0.043 0.000 0.995 213 Y HN 0.226 nan 8.280 nan 0.000 0.505 214 G N 0.882 109.667 108.800 -0.025 0.000 2.485 214 G HA2 -0.299 3.661 3.960 0.000 0.000 0.221 214 G HA3 -0.299 3.661 3.960 0.000 0.000 0.221 214 G C 1.677 176.487 174.900 -0.150 0.000 1.115 214 G CA 1.206 46.255 45.100 -0.085 0.000 0.751 214 G HN 0.551 nan 8.290 nan 0.000 0.567 215 L N 0.037 121.189 121.223 -0.118 0.000 2.102 215 L HA 0.352 4.692 4.340 0.000 0.000 0.202 215 L C 3.042 179.796 176.870 -0.193 0.000 1.076 215 L CA 1.455 56.159 54.840 -0.226 0.000 0.761 215 L CB -0.329 41.646 42.059 -0.139 0.000 0.921 215 L HN 0.174 nan 8.230 nan 0.000 0.444 216 A N 0.265 122.990 122.820 -0.159 0.000 2.084 216 A HA -0.191 4.129 4.320 0.000 0.000 0.221 216 A C 2.187 179.653 177.584 -0.198 0.000 1.161 216 A CA 1.888 53.837 52.037 -0.147 0.000 0.653 216 A CB -0.894 18.049 19.000 -0.096 0.000 0.802 216 A HN 0.572 nan 8.150 nan 0.000 0.457 217 L N -1.114 119.930 121.223 -0.297 0.000 2.044 217 L HA -0.110 4.230 4.340 0.000 0.000 0.205 217 L C 2.170 178.930 176.870 -0.184 0.000 1.075 217 L CA 1.163 55.835 54.840 -0.281 0.000 0.747 217 L CB -0.368 41.463 42.059 -0.379 0.000 0.903 217 L HN 0.180 nan 8.230 nan 0.000 0.435 218 K N 0.083 120.375 120.400 -0.181 0.000 2.486 218 K HA -0.111 4.209 4.320 0.000 0.000 0.194 218 K C 1.681 178.211 176.600 -0.116 0.000 1.033 218 K CA 0.504 56.708 56.287 -0.139 0.000 1.004 218 K CB 0.070 32.479 32.500 -0.152 0.000 0.798 218 K HN 0.398 nan 8.250 nan 0.000 0.495 219 E N 1.581 121.708 120.200 -0.122 0.000 2.046 219 E HA -0.156 4.194 4.350 0.000 0.000 0.190 219 E C 1.234 177.787 176.600 -0.079 0.000 0.982 219 E CA 0.962 57.306 56.400 -0.093 0.000 0.800 219 E CB 0.235 29.880 29.700 -0.091 0.000 0.756 219 E HN 0.322 nan 8.360 nan 0.000 0.449 220 E N -0.072 120.074 120.200 -0.090 0.000 2.077 220 E HA -0.137 4.213 4.350 0.000 0.000 0.193 220 E C 2.111 178.674 176.600 -0.063 0.000 0.989 220 E CA 0.775 57.127 56.400 -0.080 0.000 0.800 220 E CB -0.317 29.328 29.700 -0.092 0.000 0.746 220 E HN 0.423 nan 8.360 nan 0.000 0.452 221 G N 1.379 110.139 108.800 -0.067 0.000 2.545 221 G HA2 -0.324 3.636 3.960 0.000 0.000 0.222 221 G HA3 -0.324 3.636 3.960 0.000 0.000 0.222 221 G C 1.572 176.452 174.900 -0.033 0.000 1.126 221 G CA 0.854 45.924 45.100 -0.050 0.000 0.754 221 G HN 0.114 nan 8.290 nan 0.000 0.583 222 Q N -0.114 119.666 119.800 -0.034 0.000 2.033 222 Q HA 0.155 4.495 4.340 0.000 0.000 0.196 222 Q C 2.893 178.893 176.000 0.000 0.000 0.970 222 Q CA 0.522 56.316 55.803 -0.015 0.000 0.828 222 Q CB -0.608 28.120 28.738 -0.017 0.000 0.895 222 Q HN 0.514 nan 8.270 nan 0.000 0.440 223 L N 0.543 121.760 121.223 -0.010 0.000 2.263 223 L HA -0.225 4.115 4.340 0.000 0.000 0.216 223 L C 2.245 179.129 176.870 0.023 0.000 1.111 223 L CA 0.644 55.485 54.840 0.002 0.000 0.773 223 L CB -0.375 41.665 42.059 -0.032 0.000 0.906 223 L HN 0.158 nan 8.230 nan 0.000 0.439 224 L N -0.662 120.565 121.223 0.006 0.000 2.187 224 L HA 0.077 4.417 4.340 0.000 0.000 0.197 224 L C 1.118 178.002 176.870 0.023 0.000 1.090 224 L CA 1.418 56.267 54.840 0.015 0.000 0.781 224 L CB -0.017 42.039 42.059 -0.006 0.000 0.956 224 L HN 0.200 nan 8.230 nan 0.000 0.463 225 N N 0.727 119.434 118.700 0.012 0.000 2.761 225 N HA 0.243 4.983 4.740 0.000 0.000 0.317 225 N C -0.053 175.465 175.510 0.012 0.000 1.546 225 N CA 0.210 53.267 53.050 0.010 0.000 1.015 225 N CB 0.417 38.907 38.487 0.005 0.000 1.343 225 N HN 0.304 nan 8.380 nan 0.000 0.504 226 G N 0.357 109.170 108.800 0.023 0.000 2.335 226 G HA2 -0.082 3.878 3.960 0.000 0.000 0.268 226 G HA3 -0.082 3.878 3.960 0.000 0.000 0.268 226 G C 0.902 175.814 174.900 0.021 0.000 1.228 226 G CA -0.256 44.860 45.100 0.026 0.000 0.968 226 G HN 0.223 nan 8.290 nan 0.000 0.459 227 D N 2.667 123.076 120.400 0.015 0.000 2.221 227 D HA -0.114 4.526 4.640 0.000 0.000 0.204 227 D C 1.987 178.295 176.300 0.014 0.000 0.982 227 D CA 1.601 55.607 54.000 0.011 0.000 0.857 227 D CB -0.111 40.695 40.800 0.009 0.000 0.934 227 D HN 0.814 nan 8.370 nan 0.000 0.475 228 G N 0.718 109.531 108.800 0.023 0.000 2.147 228 G HA2 -0.271 3.689 3.960 0.000 0.000 0.244 228 G HA3 -0.271 3.689 3.960 0.000 0.000 0.244 228 G C 0.490 175.404 174.900 0.023 0.000 1.005 228 G CA 0.988 46.106 45.100 0.029 0.000 0.713 228 G HN 0.542 nan 8.290 nan 0.000 0.515 229 T N -1.404 113.161 114.554 0.019 0.000 2.994 229 T HA 0.538 4.888 4.350 0.000 0.000 0.322 229 T C 2.153 176.863 174.700 0.016 0.000 1.199 229 T CA 1.052 63.161 62.100 0.015 0.000 0.945 229 T CB 0.264 69.139 68.868 0.012 0.000 1.754 229 T HN 0.845 nan 8.240 nan 0.000 0.571 230 G N -0.314 108.494 108.800 0.014 0.000 2.471 230 G HA2 -0.048 3.912 3.960 0.000 0.000 0.219 230 G HA3 -0.048 3.912 3.960 0.000 0.000 0.219 230 G C 1.037 175.946 174.900 0.015 0.000 1.125 230 G CA 0.709 45.817 45.100 0.014 0.000 0.775 230 G HN 0.704 nan 8.290 nan 0.000 0.548 231 D N -0.222 120.187 120.400 0.015 0.000 2.856 231 D HA 0.021 4.661 4.640 0.000 0.000 0.283 231 D C 0.511 176.820 176.300 0.015 0.000 1.051 231 D CA -0.209 53.800 54.000 0.015 0.000 0.965 231 D CB -0.005 40.802 40.800 0.012 0.000 1.201 231 D HN 0.057 nan 8.370 nan 0.000 0.474 232 N N 1.499 120.208 118.700 0.015 0.000 2.340 232 N HA 0.114 4.854 4.740 0.000 0.000 0.236 232 N C 0.289 175.815 175.510 0.026 0.000 1.296 232 N CA 0.112 53.171 53.050 0.016 0.000 0.896 232 N CB 1.368 39.863 38.487 0.013 0.000 1.127 232 N HN 0.090 nan 8.380 nan 0.000 0.442 233 L N 0.275 121.517 121.223 0.032 0.000 2.448 233 L HA 0.211 4.551 4.340 0.000 0.000 0.258 233 L C 0.925 177.836 176.870 0.068 0.000 1.104 233 L CA -0.528 54.343 54.840 0.052 0.000 0.800 233 L CB 0.700 42.789 42.059 0.050 0.000 1.241 233 L HN 0.517 nan 8.230 nan 0.000 0.472 234 E N 0.409 120.675 120.200 0.109 0.000 1.932 234 E HA 0.199 4.549 4.350 0.000 0.000 0.259 234 E C -0.071 176.641 176.600 0.188 0.000 1.099 234 E CA -0.451 56.023 56.400 0.123 0.000 0.970 234 E CB 0.428 30.221 29.700 0.154 0.000 1.143 234 E HN 0.665 nan 8.360 nan 0.000 0.441 235 G N 2.707 111.571 108.800 0.107 0.000 2.614 235 G HA2 -0.021 3.939 3.960 0.000 0.000 0.239 235 G HA3 -0.021 3.939 3.960 0.000 0.000 0.239 235 G C 1.040 175.996 174.900 0.093 0.000 1.240 235 G CA -0.495 44.673 45.100 0.112 0.000 0.842 235 G HN 0.593 nan 8.290 nan 0.000 0.584 236 L N 0.708 122.017 121.223 0.143 0.000 1.990 236 L HA -0.213 4.127 4.340 0.000 0.000 0.213 236 L C 2.765 179.648 176.870 0.022 0.000 1.072 236 L CA 1.503 56.422 54.840 0.131 0.000 0.755 236 L CB -0.437 41.749 42.059 0.212 0.000 0.889 236 L HN 0.604 nan 8.230 nan 0.000 0.432 237 N N 0.066 118.782 118.700 0.026 0.000 2.258 237 N HA -0.227 4.513 4.740 0.000 0.000 0.187 237 N C 1.828 177.318 175.510 -0.034 0.000 1.012 237 N CA 1.212 54.257 53.050 -0.007 0.000 0.870 237 N CB -0.014 38.471 38.487 -0.003 0.000 0.977 237 N HN 0.197 nan 8.380 nan 0.000 0.434 238 K N 0.944 121.321 120.400 -0.040 0.000 2.243 238 K HA 0.054 4.374 4.320 0.000 0.000 0.201 238 K C 1.699 178.242 176.600 -0.094 0.000 1.051 238 K CA 0.525 56.781 56.287 -0.053 0.000 0.970 238 K CB 0.100 32.578 32.500 -0.037 0.000 0.755 238 K HN -0.091 nan 8.250 nan 0.000 0.465 239 V N 0.774 120.591 119.914 -0.161 0.000 2.500 239 V HA 0.224 4.344 4.120 0.000 0.000 0.243 239 V C 1.006 177.011 176.094 -0.148 0.000 1.039 239 V CA 0.544 62.705 62.300 -0.232 0.000 1.053 239 V CB -0.603 30.879 31.823 -0.568 0.000 0.695 239 V HN 0.340 nan 8.190 nan 0.000 0.463 240 A N 0.846 123.598 122.820 -0.113 0.000 2.586 240 A HA 0.181 4.501 4.320 0.000 0.000 0.231 240 A C 0.660 178.205 177.584 -0.065 0.000 1.055 240 A CA 0.601 52.590 52.037 -0.080 0.000 0.756 240 A CB -0.323 18.643 19.000 -0.058 0.000 0.988 240 A HN 0.416 nan 8.150 nan 0.000 0.509 241 T N 1.904 116.424 114.554 -0.056 0.000 2.869 241 T HA 0.491 4.841 4.350 0.000 0.000 0.295 241 T C 0.701 175.385 174.700 -0.026 0.000 0.987 241 T CA 0.401 62.476 62.100 -0.041 0.000 1.109 241 T CB 1.031 69.875 68.868 -0.039 0.000 0.932 241 T HN 1.122 nan 8.240 nan 0.000 0.518 242 A N 2.763 125.571 122.820 -0.020 0.000 2.445 242 A HA 0.320 4.640 4.320 0.000 0.000 0.242 242 A C -0.161 177.448 177.584 0.042 0.000 1.075 242 A CA -0.420 51.618 52.037 0.003 0.000 0.777 242 A CB -0.242 18.758 19.000 -0.001 0.000 1.013 242 A HN 0.830 nan 8.150 nan 0.000 0.493 243 Y N 1.906 122.180 120.300 -0.044 0.000 2.610 243 Y HA 0.086 4.636 4.550 0.000 0.000 0.332 243 Y C 0.607 176.520 175.900 0.022 0.000 1.201 243 Y CA 0.071 58.177 58.100 0.011 0.000 1.465 243 Y CB 0.480 38.975 38.460 0.059 0.000 1.283 243 Y HN 0.724 nan 8.280 nan 0.000 0.563 244 D N 4.615 124.608 120.400 -0.679 0.000 2.339 244 D HA 0.009 4.649 4.640 0.000 0.000 0.256 244 D C 0.337 176.133 176.300 -0.840 0.000 1.214 244 D CA 0.171 53.830 54.000 -0.568 0.000 0.877 244 D CB 1.399 41.980 40.800 -0.363 0.000 1.111 244 D HN 0.849 nan 8.370 nan 0.000 0.478 245 T N 1.710 116.033 114.554 -0.385 0.000 2.904 245 T HA -0.152 4.198 4.350 0.000 0.000 0.267 245 T C 1.933 176.547 174.700 -0.143 0.000 1.059 245 T CA 1.302 63.295 62.100 -0.180 0.000 1.137 245 T CB -0.064 68.791 68.868 -0.021 0.000 0.879 245 T HN 0.561 nan 8.240 nan 0.000 0.467 246 S N 1.569 117.178 115.700 -0.152 0.000 2.537 246 S HA 0.047 4.517 4.470 0.000 0.000 0.240 246 S C 1.829 176.340 174.600 -0.149 0.000 0.981 246 S CA 0.510 58.641 58.200 -0.114 0.000 0.948 246 S CB -0.818 62.327 63.200 -0.092 0.000 0.759 246 S HN 0.446 nan 8.310 nan 0.000 0.531 247 L N 0.755 121.843 121.223 -0.225 0.000 2.341 247 L HA 0.111 4.451 4.340 0.000 0.000 0.214 247 L C 0.781 177.382 176.870 -0.447 0.000 1.115 247 L CA 0.085 54.729 54.840 -0.327 0.000 0.820 247 L CB -0.540 41.322 42.059 -0.328 0.000 0.944 247 L HN 0.296 nan 8.230 nan 0.000 0.452 248 N N 0.951 119.551 118.700 -0.166 0.000 2.458 248 N HA 0.138 4.878 4.740 0.000 0.000 0.258 248 N C 0.151 175.656 175.510 -0.009 0.000 1.219 248 N CA 0.378 53.431 53.050 0.006 0.000 0.902 248 N CB 1.345 39.907 38.487 0.126 0.000 1.076 248 N HN 0.128 nan 8.380 nan 0.000 0.455 249 A N 2.128 124.996 122.820 0.080 0.000 2.951 249 A HA 0.597 4.917 4.320 0.000 0.000 0.239 249 A C 0.066 177.687 177.584 0.061 0.000 1.623 249 A CA -0.268 51.803 52.037 0.057 0.000 0.868 249 A CB 0.167 19.221 19.000 0.089 0.000 1.712 249 A HN 0.527 nan 8.150 nan 0.000 0.558 250 T N -0.149 114.435 114.554 0.049 0.000 2.794 250 T HA 0.528 4.878 4.350 0.000 0.000 0.280 250 T C 0.711 175.438 174.700 0.046 0.000 0.987 250 T CA 0.596 62.721 62.100 0.042 0.000 0.993 250 T CB 1.116 70.001 68.868 0.028 0.000 0.939 250 T HN 2.045 nan 8.240 nan 0.000 0.449 251 G N 3.321 112.149 108.800 0.046 0.000 2.249 251 G HA2 -0.194 3.766 3.960 0.000 0.000 0.273 251 G HA3 -0.194 3.766 3.960 0.000 0.000 0.273 251 G C -0.248 174.680 174.900 0.046 0.000 1.036 251 G CA 0.127 45.252 45.100 0.042 0.000 0.824 251 G HN 0.924 nan 8.290 nan 0.000 0.504 252 D N 0.337 120.773 120.400 0.061 0.000 2.192 252 D HA 0.562 5.202 4.640 0.000 0.000 0.246 252 D C 1.010 177.345 176.300 0.058 0.000 1.042 252 D CA 0.090 54.126 54.000 0.061 0.000 0.847 252 D CB 1.135 41.986 40.800 0.085 0.000 1.186 252 D HN 0.396 nan 8.370 nan 0.000 0.461 253 T N -0.316 114.265 114.554 0.044 0.000 2.681 253 T HA 0.094 4.444 4.350 0.000 0.000 0.333 253 T C 1.344 176.081 174.700 0.062 0.000 1.049 253 T CA -0.289 61.842 62.100 0.052 0.000 1.002 253 T CB 0.731 69.621 68.868 0.037 0.000 1.161 253 T HN 0.421 nan 8.240 nan 0.000 0.519 254 R N 0.118 120.682 120.500 0.108 0.000 2.092 254 R HA 0.058 4.398 4.340 0.000 0.000 0.231 254 R C 2.902 179.266 176.300 0.107 0.000 1.119 254 R CA 1.098 57.308 56.100 0.184 0.000 0.970 254 R CB -1.000 29.540 30.300 0.400 0.000 0.864 254 R HN 0.763 nan 8.270 nan 0.000 0.440 255 A N 1.824 124.713 122.820 0.115 0.000 1.908 255 A HA -0.227 4.093 4.320 0.000 0.000 0.218 255 A C 1.457 179.120 177.584 0.131 0.000 1.181 255 A CA 2.028 54.150 52.037 0.143 0.000 0.627 255 A CB -0.529 18.504 19.000 0.054 0.000 0.818 255 A HN 0.237 nan 8.150 nan 0.000 0.445 256 D N -0.030 120.383 120.400 0.021 0.000 2.149 256 D HA -0.151 4.489 4.640 0.000 0.000 0.198 256 D C 1.716 177.778 176.300 -0.397 0.000 0.990 256 D CA 1.489 55.392 54.000 -0.162 0.000 0.839 256 D CB -0.272 40.460 40.800 -0.113 0.000 0.948 256 D HN 0.562 nan 8.370 nan 0.000 0.460 257 I N 0.470 120.916 120.570 -0.207 0.000 2.179 257 I HA -0.236 3.934 4.170 0.000 0.000 0.242 257 I C 2.150 178.107 176.117 -0.266 0.000 1.088 257 I CA 0.929 62.106 61.300 -0.205 0.000 1.357 257 I CB -0.330 37.413 38.000 -0.429 0.000 1.051 257 I HN 0.062 nan 8.210 nan 0.000 0.409 258 I N 0.979 121.388 120.570 -0.268 0.000 2.286 258 I HA -0.258 3.912 4.170 0.000 0.000 0.248 258 I C 2.840 178.964 176.117 0.012 0.000 1.115 258 I CA 1.205 62.428 61.300 -0.128 0.000 1.392 258 I CB -0.577 37.448 38.000 0.043 0.000 1.065 258 I HN 0.181 nan 8.210 nan 0.000 0.418 259 A N 0.478 123.247 122.820 -0.084 0.000 1.933 259 A HA -0.234 4.086 4.320 0.000 0.000 0.218 259 A C 2.163 179.670 177.584 -0.129 0.000 1.175 259 A CA 1.611 53.431 52.037 -0.361 0.000 0.628 259 A CB -0.830 17.802 19.000 -0.613 0.000 0.814 259 A HN 0.404 nan 8.150 nan 0.000 0.444 260 H N -0.234 118.867 119.070 0.052 0.000 2.389 260 H HA 0.025 4.581 4.556 0.000 0.000 0.299 260 H C 2.528 178.046 175.328 0.317 0.000 1.081 260 H CA 1.182 57.352 56.048 0.203 0.000 1.345 260 H CB -0.746 29.200 29.762 0.306 0.000 1.393 260 H HN 0.519 nan 8.280 nan 0.000 0.520 261 A N 1.170 124.239 122.820 0.414 0.000 1.877 261 A HA -0.113 4.207 4.320 0.000 0.000 0.216 261 A C 2.644 180.372 177.584 0.240 0.000 1.186 261 A CA 1.334 53.602 52.037 0.385 0.000 0.620 261 A CB -0.835 18.377 19.000 0.354 0.000 0.822 261 A HN 0.312 nan 8.150 nan 0.000 0.443 262 I N -1.755 118.921 120.570 0.177 0.000 2.264 262 I HA -0.286 3.884 4.170 0.000 0.000 0.248 262 I C 2.496 178.685 176.117 0.119 0.000 1.111 262 I CA 1.894 63.268 61.300 0.123 0.000 1.382 262 I CB -0.434 37.601 38.000 0.059 0.000 1.060 262 I HN 0.583 nan 8.210 nan 0.000 0.418 263 Y N 1.516 121.842 120.300 0.042 0.000 2.263 263 Y HA -0.236 4.314 4.550 0.000 0.000 0.292 263 Y C 2.612 178.542 175.900 0.049 0.000 1.130 263 Y CA 1.554 59.673 58.100 0.033 0.000 1.179 263 Y CB -0.429 38.051 38.460 0.033 0.000 0.998 263 Y HN 0.134 nan 8.280 nan 0.000 0.532 264 Q N -0.325 119.418 119.800 -0.095 0.000 2.291 264 Q HA -0.125 4.215 4.340 0.000 0.000 0.206 264 Q C 1.910 177.821 176.000 -0.148 0.000 0.976 264 Q CA 1.522 57.220 55.803 -0.175 0.000 0.875 264 Q CB -0.010 28.752 28.738 0.040 0.000 0.927 264 Q HN 0.486 nan 8.270 nan 0.000 0.450 265 V N -0.045 119.825 119.914 -0.073 0.000 2.453 265 V HA -0.201 3.919 4.120 0.000 0.000 0.247 265 V C 2.122 178.187 176.094 -0.048 0.000 1.048 265 V CA 1.979 64.254 62.300 -0.041 0.000 1.049 265 V CB -0.765 31.059 31.823 0.002 0.000 0.672 265 V HN 0.409 nan 8.190 nan 0.000 0.457 266 T N 0.020 114.513 114.554 -0.101 0.000 2.778 266 T HA -0.258 4.092 4.350 0.000 0.000 0.269 266 T C 1.666 176.308 174.700 -0.097 0.000 1.050 266 T CA 1.679 63.727 62.100 -0.087 0.000 1.137 266 T CB -0.335 68.459 68.868 -0.124 0.000 0.860 266 T HN 0.613 nan 8.240 nan 0.000 0.468 267 E N 1.196 121.291 120.200 -0.175 0.000 2.333 267 E HA -0.086 4.264 4.350 0.000 0.000 0.198 267 E C 2.254 178.836 176.600 -0.030 0.000 1.007 267 E CA 1.177 57.503 56.400 -0.124 0.000 0.845 267 E CB -0.127 29.472 29.700 -0.168 0.000 0.766 267 E HN 0.635 nan 8.360 nan 0.000 0.507 268 S N 0.061 115.771 115.700 0.016 0.000 2.593 268 S HA -0.011 4.459 4.470 0.000 0.000 0.217 268 S C 0.311 175.047 174.600 0.227 0.000 0.966 268 S CA 0.082 58.342 58.200 0.100 0.000 0.914 268 S CB -0.044 63.203 63.200 0.078 0.000 0.776 268 S HN 0.234 nan 8.310 nan 0.000 0.523 269 E N -0.517 119.764 120.200 0.135 0.000 2.553 269 E HA -0.157 4.193 4.350 0.000 0.000 0.264 269 E C -1.208 175.402 176.600 0.017 0.000 1.068 269 E CA 0.423 56.867 56.400 0.074 0.000 0.774 269 E CB -2.033 27.710 29.700 0.071 0.000 1.349 269 E HN 0.628 nan 8.360 nan 0.000 0.404 270 F N -0.100 119.843 119.950 -0.011 0.000 2.561 270 F HA 0.292 4.819 4.527 0.000 0.000 0.313 270 F C 0.308 176.101 175.800 -0.011 0.000 1.126 270 F CA -0.657 57.339 58.000 -0.007 0.000 0.918 270 F CB 2.011 41.002 39.000 -0.015 0.000 1.199 270 F HN -0.250 nan 8.300 nan 0.000 0.444 271 S N 2.916 118.686 115.700 0.116 0.000 2.430 271 S HA 0.490 4.960 4.470 0.000 0.000 0.282 271 S C 0.212 174.889 174.600 0.128 0.000 1.186 271 S CA -0.643 57.613 58.200 0.093 0.000 1.060 271 S CB 0.468 63.700 63.200 0.054 0.000 0.966 271 S HN 0.731 nan 8.310 nan 0.000 0.501 272 A N 3.375 126.257 122.820 0.104 0.000 2.540 272 A HA 0.402 4.722 4.320 0.000 0.000 0.239 272 A C 0.651 178.315 177.584 0.133 0.000 1.061 272 A CA -0.109 51.986 52.037 0.097 0.000 0.758 272 A CB 0.174 19.231 19.000 0.096 0.000 0.991 272 A HN 0.710 nan 8.150 nan 0.000 0.502 273 S N 1.549 117.350 115.700 0.167 0.000 2.385 273 S HA 0.574 5.044 4.470 0.000 0.000 0.191 273 S C -0.402 174.403 174.600 0.341 0.000 1.196 273 S CA 0.545 58.871 58.200 0.210 0.000 1.178 273 S CB -0.374 62.929 63.200 0.173 0.000 1.258 273 S HN 2.661 nan 8.310 nan 0.000 0.430 274 G N 3.170 112.160 108.800 0.317 0.000 2.435 274 G HA2 0.223 4.183 3.960 0.000 0.000 0.603 274 G HA3 0.223 4.183 3.960 0.000 0.000 0.603 274 G C -1.656 173.457 174.900 0.356 0.000 1.496 274 G CA -0.775 44.499 45.100 0.290 0.000 0.896 274 G HN 0.754 nan 8.290 nan 0.000 0.657 275 I N 0.713 121.359 120.570 0.127 0.000 2.607 275 I HA 0.535 4.705 4.170 0.000 0.000 0.290 275 I C -0.271 175.850 176.117 0.007 0.000 1.129 275 I CA -1.270 60.122 61.300 0.154 0.000 1.042 275 I CB 2.506 40.596 38.000 0.150 0.000 1.242 275 I HN 0.376 nan 8.210 nan 0.000 0.421 276 V N 7.024 126.987 119.914 0.081 0.000 2.444 276 V HA 0.589 4.709 4.120 0.000 0.000 0.294 276 V C -0.260 175.908 176.094 0.125 0.000 1.022 276 V CA -0.393 61.915 62.300 0.013 0.000 0.850 276 V CB 1.661 33.465 31.823 -0.032 0.000 0.992 276 V HN 0.471 nan 8.190 nan 0.000 0.426 277 L N 2.878 124.141 121.223 0.067 0.000 2.376 277 L HA 0.618 4.958 4.340 0.000 0.000 0.258 277 L C -0.195 176.727 176.870 0.088 0.000 1.013 277 L CA -0.855 54.071 54.840 0.143 0.000 0.822 277 L CB 2.068 44.245 42.059 0.198 0.000 1.388 277 L HN 0.501 nan 8.230 nan 0.000 0.413 278 N N 1.599 120.357 118.700 0.096 0.000 2.475 278 N HA 0.121 4.861 4.740 0.000 0.000 0.267 278 N C -2.012 173.556 175.510 0.097 0.000 1.169 278 N CA -1.307 51.781 53.050 0.064 0.000 0.947 278 N CB 1.741 40.253 38.487 0.042 0.000 1.061 278 N HN 0.296 nan 8.380 nan 0.000 0.466 279 P HA -0.197 nan 4.420 nan 0.000 0.217 279 P C 1.190 178.580 177.300 0.150 0.000 1.158 279 P CA 1.579 64.770 63.100 0.151 0.000 0.887 279 P CB 0.209 31.955 31.700 0.078 0.000 0.792 280 R N -0.097 120.441 120.500 0.064 0.000 2.105 280 R HA -0.142 4.198 4.340 0.000 0.000 0.239 280 R C 1.853 178.177 176.300 0.040 0.000 1.135 280 R CA 1.870 57.989 56.100 0.031 0.000 0.967 280 R CB -1.366 28.933 30.300 -0.002 0.000 0.861 280 R HN 0.171 nan 8.270 nan 0.000 0.442 281 D N -0.722 119.688 120.400 0.015 0.000 2.085 281 D HA -0.217 4.423 4.640 0.000 0.000 0.199 281 D C 1.675 177.962 176.300 -0.022 0.000 0.981 281 D CA 1.323 55.279 54.000 -0.072 0.000 0.834 281 D CB -0.776 39.920 40.800 -0.173 0.000 0.992 281 D HN 0.393 nan 8.370 nan 0.000 0.457 282 W N 2.042 123.287 121.300 -0.090 0.000 2.308 282 W HA -0.322 4.338 4.660 0.000 0.000 0.301 282 W C 2.082 178.547 176.519 -0.089 0.000 1.220 282 W CA 1.815 59.116 57.345 -0.073 0.000 1.240 282 W CB -0.487 28.950 29.460 -0.040 0.000 1.142 282 W HN 0.161 nan 8.180 nan 0.000 0.521 283 H N 1.156 120.026 119.070 -0.334 0.000 2.256 283 H HA -0.184 4.372 4.556 0.000 0.000 0.299 283 H C 2.144 177.200 175.328 -0.454 0.000 1.071 283 H CA 2.879 58.648 56.048 -0.465 0.000 1.280 283 H CB -0.853 28.775 29.762 -0.223 0.000 1.370 283 H HN -0.025 nan 8.280 nan 0.000 0.490 284 N N 0.432 118.918 118.700 -0.355 0.000 2.192 284 N HA -0.164 4.576 4.740 0.000 0.000 0.188 284 N C 2.201 177.501 175.510 -0.350 0.000 1.013 284 N CA 1.617 54.458 53.050 -0.348 0.000 0.863 284 N CB -0.221 38.168 38.487 -0.162 0.000 0.990 284 N HN 0.484 nan 8.380 nan 0.000 0.430 285 I N 1.216 121.589 120.570 -0.328 0.000 2.179 285 I HA -0.210 3.960 4.170 0.000 0.000 0.242 285 I C 2.336 178.288 176.117 -0.276 0.000 1.088 285 I CA 0.986 62.159 61.300 -0.211 0.000 1.357 285 I CB -0.378 37.565 38.000 -0.096 0.000 1.051 285 I HN 0.052 nan 8.210 nan 0.000 0.409 286 A N 0.669 123.024 122.820 -0.774 0.000 2.070 286 A HA -0.073 4.247 4.320 0.000 0.000 0.220 286 A C 1.869 179.057 177.584 -0.659 0.000 1.159 286 A CA 1.138 52.532 52.037 -1.072 0.000 0.656 286 A CB -0.648 17.468 19.000 -1.475 0.000 0.800 286 A HN 0.470 nan 8.150 nan 0.000 0.453 287 L N 0.275 121.130 121.223 -0.613 0.000 2.912 287 L HA 0.293 4.633 4.340 0.000 0.000 0.240 287 L C -0.396 176.277 176.870 -0.328 0.000 1.262 287 L CA -0.444 54.030 54.840 -0.610 0.000 1.058 287 L CB -0.288 41.393 42.059 -0.630 0.000 1.383 287 L HN 0.231 nan 8.230 nan 0.000 0.512 288 L N 1.215 122.341 121.223 -0.161 0.000 2.426 288 L HA 0.215 4.555 4.340 0.000 0.000 0.271 288 L C 0.194 177.084 176.870 0.034 0.000 1.169 288 L CA 0.374 55.184 54.840 -0.049 0.000 0.836 288 L CB 0.676 42.724 42.059 -0.018 0.000 1.112 288 L HN 0.272 nan 8.230 nan 0.000 0.465 289 K N 1.067 121.501 120.400 0.057 0.000 2.395 289 K HA 0.386 4.706 4.320 0.000 0.000 0.247 289 K C -0.974 175.653 176.600 0.045 0.000 0.973 289 K CA -0.954 55.395 56.287 0.103 0.000 0.828 289 K CB 1.814 34.384 32.500 0.117 0.000 1.272 289 K HN 0.524 nan 8.250 nan 0.000 0.439 290 D N -0.450 119.971 120.400 0.035 0.000 2.446 290 D HA 0.052 4.692 4.640 0.000 0.000 0.288 290 D C 0.469 176.776 176.300 0.013 0.000 1.195 290 D CA -0.304 53.706 54.000 0.017 0.000 1.095 290 D CB 0.104 40.910 40.800 0.010 0.000 1.153 290 D HN 0.275 nan 8.370 nan 0.000 0.568 291 N N -0.603 118.102 118.700 0.007 0.000 2.461 291 N HA -0.020 4.720 4.740 0.000 0.000 0.188 291 N C 0.584 176.093 175.510 -0.001 0.000 1.134 291 N CA 0.348 53.401 53.050 0.005 0.000 0.878 291 N CB 0.328 38.818 38.487 0.005 0.000 0.972 291 N HN 0.363 nan 8.380 nan 0.000 0.456 292 E N -0.918 119.279 120.200 -0.005 0.000 2.399 292 E HA 0.193 4.543 4.350 0.000 0.000 0.205 292 E C 1.232 177.817 176.600 -0.025 0.000 0.906 292 E CA 0.447 56.839 56.400 -0.014 0.000 0.998 292 E CB 0.712 30.402 29.700 -0.017 0.000 1.002 292 E HN 0.327 nan 8.360 nan 0.000 0.501 293 G N 1.093 109.880 108.800 -0.022 0.000 2.336 293 G HA2 -0.170 3.790 3.960 0.000 0.000 0.194 293 G HA3 -0.170 3.790 3.960 0.000 0.000 0.194 293 G C 0.382 175.231 174.900 -0.084 0.000 0.999 293 G CA -0.520 44.554 45.100 -0.042 0.000 0.669 293 G HN -0.030 nan 8.290 nan 0.000 0.482 294 R N 0.497 120.958 120.500 -0.066 0.000 2.570 294 R HA 0.234 4.574 4.340 0.000 0.000 0.277 294 R C -0.088 176.236 176.300 0.041 0.000 1.039 294 R CA -0.143 55.910 56.100 -0.078 0.000 1.065 294 R CB -0.055 30.224 30.300 -0.035 0.000 0.964 294 R HN 0.442 nan 8.270 nan 0.000 0.428 295 Y N 2.978 123.268 120.300 -0.017 0.000 2.442 295 Y HA -0.066 4.484 4.550 0.000 0.000 0.330 295 Y C 1.974 177.865 175.900 -0.015 0.000 1.129 295 Y CA -0.904 57.189 58.100 -0.012 0.000 1.365 295 Y CB 0.652 39.112 38.460 0.000 0.000 1.233 295 Y HN 0.371 nan 8.280 nan 0.000 0.529 296 I N 2.265 122.908 120.570 0.122 0.000 2.179 296 I HA -0.278 3.892 4.170 0.000 0.000 0.242 296 I C 0.969 177.013 176.117 -0.122 0.000 1.088 296 I CA 1.219 62.487 61.300 -0.052 0.000 1.357 296 I CB -0.841 37.060 38.000 -0.164 0.000 1.051 296 I HN 0.437 nan 8.210 nan 0.000 0.409 297 F N 0.626 120.544 119.950 -0.055 0.000 2.373 297 F HA 0.403 4.930 4.527 0.000 0.000 0.302 297 F C 1.591 177.413 175.800 0.036 0.000 1.247 297 F CA -0.346 57.618 58.000 -0.060 0.000 1.169 297 F CB 0.087 39.017 39.000 -0.117 0.000 1.309 297 F HN -0.040 nan 8.300 nan 0.000 0.537 298 G N 0.474 109.471 108.800 0.328 0.000 2.343 298 G HA2 0.379 4.339 3.960 0.000 0.000 0.254 298 G HA3 0.379 4.339 3.960 0.000 0.000 0.254 298 G C 0.263 175.329 174.900 0.275 0.000 1.277 298 G CA -0.262 44.982 45.100 0.241 0.000 0.909 298 G HN 0.920 nan 8.290 nan 0.000 0.502 299 G N 3.084 112.021 108.800 0.228 0.000 2.760 299 G HA2 0.204 4.164 3.960 0.000 0.000 0.236 299 G HA3 0.204 4.164 3.960 0.000 0.000 0.236 299 G C -0.745 174.290 174.900 0.225 0.000 1.243 299 G CA -0.461 44.788 45.100 0.249 0.000 0.850 299 G HN 0.433 nan 8.290 nan 0.000 0.595 300 P HA -0.185 nan 4.420 nan 0.000 0.216 300 P C 1.952 179.336 177.300 0.139 0.000 1.154 300 P CA 1.093 64.272 63.100 0.133 0.000 0.865 300 P CB 0.179 31.944 31.700 0.107 0.000 0.789 301 Q N -0.517 119.349 119.800 0.111 0.000 2.002 301 Q HA -0.121 4.219 4.340 0.000 0.000 0.204 301 Q C 1.843 177.904 176.000 0.102 0.000 0.988 301 Q CA 2.154 58.009 55.803 0.087 0.000 0.843 301 Q CB -0.942 27.831 28.738 0.059 0.000 0.908 301 Q HN 0.165 nan 8.270 nan 0.000 0.420 302 A N -0.428 122.460 122.820 0.113 0.000 2.337 302 A HA 0.105 4.425 4.320 0.000 0.000 0.227 302 A C 0.358 178.012 177.584 0.116 0.000 1.259 302 A CA -0.540 51.554 52.037 0.095 0.000 0.870 302 A CB -0.495 18.548 19.000 0.072 0.000 0.927 302 A HN 0.273 nan 8.150 nan 0.000 0.497 303 F N 1.316 121.284 119.950 0.030 0.000 2.496 303 F HA 0.315 4.842 4.527 0.000 0.000 0.344 303 F C 1.512 177.323 175.800 0.018 0.000 1.155 303 F CA 1.142 59.154 58.000 0.019 0.000 1.302 303 F CB 1.017 40.015 39.000 -0.004 0.000 1.159 303 F HN 0.226 nan 8.300 nan 0.000 0.595 304 T N 0.193 114.073 114.554 -1.123 0.000 3.479 304 T HA 0.413 4.763 4.350 0.000 0.000 0.197 304 T C 0.333 174.563 174.700 -0.783 0.000 0.912 304 T CA 0.421 62.103 62.100 -0.695 0.000 1.281 304 T CB 0.107 68.718 68.868 -0.428 0.000 1.588 304 T HN 0.604 nan 8.240 nan 0.000 0.389 305 S N -0.270 114.963 115.700 -0.779 0.000 2.790 305 S HA 0.397 4.867 4.470 0.000 0.000 0.292 305 S C -1.626 172.958 174.600 -0.026 0.000 1.197 305 S CA -0.858 57.203 58.200 -0.231 0.000 0.851 305 S CB 0.711 63.860 63.200 -0.085 0.000 1.217 305 S HN 0.453 nan 8.310 nan 0.000 0.526 306 N N 2.148 120.932 118.700 0.140 0.000 2.410 306 N HA 0.285 5.025 4.740 0.000 0.000 0.281 306 N C -0.533 174.971 175.510 -0.011 0.000 1.241 306 N CA 0.453 53.582 53.050 0.132 0.000 0.998 306 N CB -0.509 37.936 38.487 -0.069 0.000 1.376 306 N HN 0.574 nan 8.380 nan 0.000 0.490 307 I N 1.159 121.778 120.570 0.083 0.000 3.004 307 I HA 0.496 4.666 4.170 0.000 0.000 0.305 307 I C -1.607 174.617 176.117 0.178 0.000 1.312 307 I CA -0.908 60.427 61.300 0.058 0.000 0.992 307 I CB 2.315 40.324 38.000 0.015 0.000 1.282 307 I HN 0.255 nan 8.210 nan 0.000 0.449 308 M N 6.355 126.053 119.600 0.163 0.000 2.319 308 M HA 0.210 4.690 4.480 0.000 0.000 0.265 308 M C -1.708 174.713 176.300 0.200 0.000 1.038 308 M CA -0.151 55.249 55.300 0.166 0.000 0.946 308 M CB 1.275 34.040 32.600 0.275 0.000 1.984 308 M HN 0.830 nan 8.290 nan 0.000 0.482 309 W N 2.984 124.389 121.300 0.174 0.000 4.141 309 W HA -0.195 4.465 4.660 0.000 0.000 0.336 309 W C 1.058 177.633 176.519 0.094 0.000 1.258 309 W CA 0.833 58.243 57.345 0.108 0.000 0.747 309 W CB -1.951 27.568 29.460 0.099 0.000 2.338 309 W HN 1.256 nan 8.180 nan 0.000 1.410 310 G N 0.021 108.978 108.800 0.261 0.000 2.198 310 G HA2 -0.217 3.743 3.960 0.000 0.000 0.257 310 G HA3 -0.217 3.743 3.960 0.000 0.000 0.257 310 G C -0.344 174.652 174.900 0.161 0.000 1.042 310 G CA 0.109 45.315 45.100 0.176 0.000 0.791 310 G HN 0.405 nan 8.290 nan 0.000 0.502 311 L N -0.788 120.537 121.223 0.171 0.000 2.388 311 L HA 0.523 4.863 4.340 0.000 0.000 0.264 311 L C -2.373 174.545 176.870 0.080 0.000 0.998 311 L CA -2.604 52.322 54.840 0.144 0.000 0.817 311 L CB 2.609 44.789 42.059 0.201 0.000 1.338 311 L HN -0.155 nan 8.230 nan 0.000 0.414 312 P HA 0.144 nan 4.420 nan 0.000 0.271 312 P C -1.132 176.119 177.300 -0.081 0.000 1.216 312 P CA -0.193 62.893 63.100 -0.024 0.000 0.771 312 P CB 0.941 32.630 31.700 -0.019 0.000 0.864 313 V N 4.412 124.209 119.914 -0.196 0.000 2.448 313 V HA 0.315 4.435 4.120 0.000 0.000 0.295 313 V C -0.020 175.850 176.094 -0.374 0.000 1.025 313 V CA -0.630 61.454 62.300 -0.360 0.000 0.859 313 V CB 2.147 33.510 31.823 -0.766 0.000 0.988 313 V HN 0.186 nan 8.190 nan 0.000 0.431 314 V N 6.923 126.647 119.914 -0.316 0.000 2.304 314 V HA 0.362 4.482 4.120 0.000 0.000 0.278 314 V C -2.567 173.382 176.094 -0.241 0.000 1.018 314 V CA -1.726 60.419 62.300 -0.258 0.000 0.814 314 V CB 1.598 33.292 31.823 -0.215 0.000 1.021 314 V HN 0.753 nan 8.190 nan 0.000 0.440 315 P HA 0.463 nan 4.420 nan 0.000 0.287 315 P C -0.498 176.756 177.300 -0.076 0.000 1.307 315 P CA 0.027 63.030 63.100 -0.162 0.000 0.777 315 P CB 0.874 32.476 31.700 -0.163 0.000 0.883 316 T N 2.681 117.207 114.554 -0.046 0.000 2.912 316 T HA 0.243 4.593 4.350 0.000 0.000 0.299 316 T C 0.872 175.564 174.700 -0.015 0.000 1.052 316 T CA -0.775 61.304 62.100 -0.036 0.000 0.996 316 T CB 1.971 70.805 68.868 -0.056 0.000 1.070 316 T HN 0.167 nan 8.240 nan 0.000 0.465 317 K N 1.131 121.522 120.400 -0.015 0.000 2.442 317 K HA -0.009 4.311 4.320 0.000 0.000 0.198 317 K C 2.211 178.804 176.600 -0.012 0.000 1.044 317 K CA 0.765 57.047 56.287 -0.009 0.000 0.948 317 K CB -0.093 32.399 32.500 -0.013 0.000 0.762 317 K HN 0.642 nan 8.250 nan 0.000 0.472 318 A N 1.162 123.968 122.820 -0.023 0.000 1.902 318 A HA -0.157 4.163 4.320 0.000 0.000 0.217 318 A C 1.346 178.928 177.584 -0.004 0.000 1.181 318 A CA 0.866 52.889 52.037 -0.023 0.000 0.623 318 A CB -0.200 18.777 19.000 -0.038 0.000 0.818 318 A HN 0.211 nan 8.150 nan 0.000 0.443 319 Q N 0.621 120.425 119.800 0.007 0.000 2.286 319 Q HA 0.507 4.847 4.340 0.000 0.000 0.265 319 Q C -0.038 175.987 176.000 0.042 0.000 1.080 319 Q CA 0.393 56.216 55.803 0.034 0.000 0.906 319 Q CB 0.275 29.046 28.738 0.055 0.000 1.227 319 Q HN 0.509 nan 8.270 nan 0.000 0.409 320 A N 3.767 126.613 122.820 0.044 0.000 2.520 320 A HA 0.462 4.782 4.320 0.000 0.000 0.235 320 A C 0.050 177.671 177.584 0.061 0.000 1.065 320 A CA 0.237 52.301 52.037 0.044 0.000 0.764 320 A CB -0.088 18.938 19.000 0.043 0.000 1.002 320 A HN 0.972 nan 8.150 nan 0.000 0.502 321 A N 1.091 123.937 122.820 0.044 0.000 2.511 321 A HA 0.493 4.813 4.320 0.000 0.000 0.242 321 A C 1.680 179.302 177.584 0.062 0.000 1.069 321 A CA 0.805 52.862 52.037 0.034 0.000 0.763 321 A CB -0.686 18.323 19.000 0.014 0.000 1.001 321 A HN 2.772 nan 8.150 nan 0.000 0.498 322 G N 1.934 110.767 108.800 0.055 0.000 2.253 322 G HA2 -0.216 3.744 3.960 0.000 0.000 0.251 322 G HA3 -0.216 3.744 3.960 0.000 0.000 0.251 322 G C 0.493 175.628 174.900 0.390 0.000 0.998 322 G CA 0.660 45.858 45.100 0.163 0.000 0.621 322 G HN 1.260 nan 8.290 nan 0.000 0.524 323 T N 0.694 115.427 114.554 0.299 0.000 2.944 323 T HA 0.744 5.094 4.350 0.000 0.000 0.284 323 T C -0.342 174.643 174.700 0.475 0.000 1.010 323 T CA 0.434 62.721 62.100 0.312 0.000 1.025 323 T CB 1.812 70.760 68.868 0.133 0.000 1.079 323 T HN 1.315 nan 8.240 nan 0.000 0.516 324 F N -1.795 118.291 119.950 0.227 0.000 2.741 324 F HA 0.723 5.250 4.527 0.000 0.000 0.311 324 F C -1.395 174.496 175.800 0.151 0.000 1.149 324 F CA -0.921 57.215 58.000 0.226 0.000 0.930 324 F CB 1.110 40.333 39.000 0.372 0.000 1.312 324 F HN 0.492 nan 8.300 nan 0.000 0.450 325 T N 1.989 116.704 114.554 0.268 0.000 2.952 325 T HA 0.720 5.070 4.350 0.000 0.000 0.305 325 T C -1.606 173.349 174.700 0.425 0.000 1.064 325 T CA -0.695 61.521 62.100 0.193 0.000 1.008 325 T CB 1.979 70.961 68.868 0.189 0.000 1.078 325 T HN 0.701 nan 8.240 nan 0.000 0.459 326 V N 1.299 121.441 119.914 0.380 0.000 2.888 326 V HA 0.993 5.113 4.120 0.000 0.000 0.309 326 V C 0.224 176.351 176.094 0.054 0.000 1.114 326 V CA -0.364 62.169 62.300 0.388 0.000 0.940 326 V CB 2.062 34.100 31.823 0.359 0.000 1.021 326 V HN 1.253 nan 8.190 nan 0.000 0.426 327 G N 1.852 110.531 108.800 -0.201 0.000 2.340 327 G HA2 0.515 4.475 3.960 0.000 0.000 0.299 327 G HA3 0.515 4.475 3.960 0.000 0.000 0.299 327 G C -0.188 174.383 174.900 -0.548 0.000 1.291 327 G CA 0.073 44.813 45.100 -0.601 0.000 0.841 327 G HN 1.136 nan 8.290 nan 0.000 0.500 328 G N -0.283 108.255 108.800 -0.437 0.000 4.084 328 G HA2 0.455 4.415 3.960 0.000 0.000 0.293 328 G HA3 0.455 4.415 3.960 0.000 0.000 0.293 328 G C 0.914 175.741 174.900 -0.122 0.000 1.303 328 G CA -0.178 44.849 45.100 -0.121 0.000 1.289 328 G HN 0.394 nan 8.290 nan 0.000 0.609 329 F N 1.606 121.557 119.950 0.001 0.000 2.106 329 F HA -0.304 4.223 4.527 0.000 0.000 0.299 329 F C 2.610 178.384 175.800 -0.044 0.000 1.082 329 F CA 1.517 59.495 58.000 -0.037 0.000 1.244 329 F CB -0.192 38.789 39.000 -0.031 0.000 0.997 329 F HN 0.436 nan 8.300 nan 0.000 0.486 330 D N -0.210 120.310 120.400 0.200 0.000 2.393 330 D HA -0.229 4.411 4.640 0.000 0.000 0.220 330 D C 1.517 177.867 176.300 0.083 0.000 0.974 330 D CA 1.598 55.664 54.000 0.110 0.000 0.931 330 D CB -0.331 40.535 40.800 0.110 0.000 0.889 330 D HN 0.454 nan 8.370 nan 0.000 0.512 331 M N -1.456 118.197 119.600 0.089 0.000 2.010 331 M HA 0.265 4.745 4.480 0.000 0.000 0.371 331 M C 1.840 178.139 176.300 -0.001 0.000 0.831 331 M CA 0.226 55.605 55.300 0.131 0.000 1.161 331 M CB 0.860 33.671 32.600 0.352 0.000 2.243 331 M HN 0.017 nan 8.290 nan 0.000 0.766 332 A N 0.717 123.434 122.820 -0.172 0.000 1.841 332 A HA 0.094 4.414 4.320 0.000 0.000 0.214 332 A C 1.078 178.511 177.584 -0.252 0.000 1.195 332 A CA 1.350 53.190 52.037 -0.327 0.000 0.611 332 A CB -0.168 18.617 19.000 -0.359 0.000 0.835 332 A HN 0.359 nan 8.150 nan 0.000 0.443 333 S N -1.167 114.375 115.700 -0.264 0.000 2.542 333 S HA 0.546 5.016 4.470 0.000 0.000 0.293 333 S C -0.728 173.594 174.600 -0.462 0.000 1.089 333 S CA -0.646 57.273 58.200 -0.469 0.000 0.961 333 S CB 1.658 64.630 63.200 -0.380 0.000 1.062 333 S HN 0.616 nan 8.310 nan 0.000 0.483 334 Q N 0.525 119.925 119.800 -0.667 0.000 2.375 334 Q HA 0.746 5.086 4.340 0.000 0.000 0.271 334 Q C -1.616 174.065 176.000 -0.533 0.000 1.074 334 Q CA -0.878 54.598 55.803 -0.544 0.000 0.808 334 Q CB 1.326 29.720 28.738 -0.573 0.000 1.327 334 Q HN 0.369 nan 8.270 nan 0.000 0.441 335 V N 3.172 122.829 119.914 -0.430 0.000 2.461 335 V HA 0.235 4.355 4.120 0.000 0.000 0.275 335 V C -0.907 174.968 176.094 -0.365 0.000 1.047 335 V CA -0.240 61.880 62.300 -0.300 0.000 0.955 335 V CB 0.125 31.835 31.823 -0.189 0.000 0.988 335 V HN 0.731 nan 8.190 nan 0.000 0.471 336 W N 3.401 124.648 121.300 -0.088 0.000 2.329 336 W HA 0.422 5.082 4.660 0.000 0.000 0.312 336 W C 0.025 176.524 176.519 -0.033 0.000 1.054 336 W CA -0.632 56.683 57.345 -0.050 0.000 1.245 336 W CB 0.995 30.433 29.460 -0.036 0.000 1.255 336 W HN 0.485 nan 8.180 nan 0.000 0.436 337 D N 2.973 123.505 120.400 0.219 0.000 2.249 337 D HA 0.109 4.749 4.640 0.000 0.000 0.246 337 D C 1.065 177.451 176.300 0.143 0.000 1.114 337 D CA -0.250 53.828 54.000 0.130 0.000 0.854 337 D CB 2.023 42.862 40.800 0.064 0.000 1.132 337 D HN 0.294 nan 8.370 nan 0.000 0.461 338 R N 2.841 123.400 120.500 0.098 0.000 2.074 338 R HA 0.179 4.519 4.340 0.000 0.000 0.218 338 R C 0.289 176.621 176.300 0.053 0.000 1.137 338 R CA 0.874 57.016 56.100 0.071 0.000 0.998 338 R CB 0.281 30.611 30.300 0.051 0.000 0.895 338 R HN 0.452 nan 8.270 nan 0.000 0.442 339 M N 1.913 121.539 119.600 0.044 0.000 2.151 339 M HA 0.290 4.770 4.480 0.000 0.000 0.290 339 M C -1.542 174.776 176.300 0.030 0.000 0.965 339 M CA -0.761 54.560 55.300 0.034 0.000 0.930 339 M CB 1.606 34.224 32.600 0.028 0.000 1.560 339 M HN 0.093 nan 8.290 nan 0.000 0.438 340 D N 3.365 123.782 120.400 0.028 0.000 2.449 340 D HA 0.119 4.759 4.640 0.000 0.000 0.236 340 D C 0.185 176.497 176.300 0.020 0.000 1.149 340 D CA 0.362 54.375 54.000 0.021 0.000 0.878 340 D CB 0.897 41.709 40.800 0.019 0.000 1.198 340 D HN 0.751 nan 8.370 nan 0.000 0.446 341 A N 2.594 125.424 122.820 0.016 0.000 2.537 341 A HA 0.309 4.629 4.320 0.000 0.000 0.260 341 A C 0.388 177.988 177.584 0.026 0.000 1.082 341 A CA 0.342 52.391 52.037 0.021 0.000 0.765 341 A CB -0.114 18.895 19.000 0.015 0.000 1.019 341 A HN 0.474 nan 8.150 nan 0.000 0.507 342 T N 0.967 115.541 114.554 0.033 0.000 2.831 342 T HA 0.644 4.994 4.350 0.000 0.000 0.287 342 T C -0.735 173.990 174.700 0.042 0.000 1.070 342 T CA -0.568 61.551 62.100 0.032 0.000 1.010 342 T CB 1.720 70.604 68.868 0.027 0.000 1.264 342 T HN 0.531 nan 8.240 nan 0.000 0.532 343 V N 1.395 121.330 119.914 0.036 0.000 2.577 343 V HA 0.495 4.615 4.120 0.000 0.000 0.303 343 V C -0.686 175.427 176.094 0.032 0.000 1.042 343 V CA -0.750 61.573 62.300 0.039 0.000 0.872 343 V CB 1.730 33.572 31.823 0.032 0.000 0.998 343 V HN 0.840 nan 8.190 nan 0.000 0.423 344 E N 2.796 123.017 120.200 0.035 0.000 2.277 344 E HA 0.805 5.155 4.350 0.000 0.000 0.266 344 E C -1.539 175.077 176.600 0.026 0.000 0.901 344 E CA -0.819 55.596 56.400 0.025 0.000 0.782 344 E CB 2.981 32.693 29.700 0.019 0.000 1.228 344 E HN 0.442 nan 8.360 nan 0.000 0.424 345 V N 0.942 120.867 119.914 0.017 0.000 2.656 345 V HA 0.559 4.679 4.120 0.000 0.000 0.307 345 V C -0.556 175.540 176.094 0.003 0.000 1.051 345 V CA -0.764 61.547 62.300 0.018 0.000 0.893 345 V CB 1.815 33.652 31.823 0.022 0.000 0.999 345 V HN 0.614 nan 8.190 nan 0.000 0.426 346 S N 2.806 118.505 115.700 -0.002 0.000 2.536 346 S HA 0.600 5.070 4.470 0.000 0.000 0.287 346 S C 0.302 174.896 174.600 -0.010 0.000 1.101 346 S CA -0.672 57.516 58.200 -0.020 0.000 0.950 346 S CB 2.190 65.367 63.200 -0.039 0.000 1.056 346 S HN 0.731 nan 8.310 nan 0.000 0.481 347 R N 1.923 122.411 120.500 -0.021 0.000 2.167 347 R HA 0.208 4.548 4.340 0.000 0.000 0.201 347 R C 1.038 177.340 176.300 0.005 0.000 1.024 347 R CA 0.506 56.611 56.100 0.008 0.000 1.053 347 R CB 0.027 30.327 30.300 -0.000 0.000 0.987 347 R HN 0.678 nan 8.270 nan 0.000 0.493 348 E N 1.257 121.410 120.200 -0.079 0.000 2.502 348 E HA -0.073 4.277 4.350 0.000 0.000 0.194 348 E C -0.425 176.153 176.600 -0.037 0.000 1.062 348 E CA -0.038 56.306 56.400 -0.092 0.000 0.867 348 E CB -0.004 29.583 29.700 -0.188 0.000 0.888 348 E HN 0.178 nan 8.360 nan 0.000 0.510 349 D N 1.290 121.666 120.400 -0.040 0.000 2.451 349 D HA -0.053 4.587 4.640 0.000 0.000 0.254 349 D C 0.350 176.619 176.300 -0.050 0.000 1.204 349 D CA 0.372 54.332 54.000 -0.066 0.000 0.896 349 D CB 0.291 41.029 40.800 -0.102 0.000 1.136 349 D HN 0.015 nan 8.370 nan 0.000 0.499 350 R N 2.394 122.863 120.500 -0.052 0.000 3.835 350 R HA -0.246 4.094 4.340 0.000 0.000 0.455 350 R C 0.504 176.811 176.300 0.013 0.000 0.241 350 R CA 1.923 58.003 56.100 -0.034 0.000 1.439 350 R CB -1.218 29.041 30.300 -0.067 0.000 0.987 350 R HN 0.802 nan 8.270 nan 0.000 0.570 351 D N 0.759 121.168 120.400 0.016 0.000 2.395 351 D HA 0.039 4.679 4.640 0.000 0.000 0.226 351 D C 0.507 176.842 176.300 0.058 0.000 1.146 351 D CA 0.078 54.103 54.000 0.042 0.000 0.830 351 D CB -0.249 40.564 40.800 0.021 0.000 0.958 351 D HN 0.238 nan 8.370 nan 0.000 0.501 352 N N 0.275 119.014 118.700 0.064 0.000 2.205 352 N HA -0.135 4.605 4.740 0.000 0.000 0.186 352 N C 0.997 176.596 175.510 0.148 0.000 1.015 352 N CA 0.574 53.671 53.050 0.079 0.000 0.862 352 N CB -0.400 38.121 38.487 0.056 0.000 0.986 352 N HN 0.178 nan 8.380 nan 0.000 0.429 353 F N 0.651 120.594 119.950 -0.012 0.000 2.163 353 F HA -0.004 4.523 4.527 0.000 0.000 0.297 353 F C 1.721 177.518 175.800 -0.004 0.000 1.094 353 F CA 0.798 58.793 58.000 -0.008 0.000 1.290 353 F CB -0.411 38.583 39.000 -0.011 0.000 1.017 353 F HN -0.173 nan 8.300 nan 0.000 0.483 354 V N -0.107 119.755 119.914 -0.087 0.000 3.573 354 V HA -0.086 4.034 4.120 0.000 0.000 0.270 354 V C 1.510 177.537 176.094 -0.111 0.000 1.221 354 V CA 1.174 63.359 62.300 -0.192 0.000 1.163 354 V CB -0.800 30.963 31.823 -0.099 0.000 0.847 354 V HN 0.238 nan 8.190 nan 0.000 0.468 355 K N -0.331 120.040 120.400 -0.049 0.000 2.402 355 K HA 0.253 4.573 4.320 0.000 0.000 0.204 355 K C -0.067 176.527 176.600 -0.010 0.000 1.056 355 K CA -0.232 56.041 56.287 -0.023 0.000 1.069 355 K CB 0.460 32.964 32.500 0.006 0.000 0.888 355 K HN 0.321 nan 8.250 nan 0.000 0.546 356 N N 1.775 120.469 118.700 -0.010 0.000 2.708 356 N HA -0.160 4.580 4.740 0.000 0.000 0.255 356 N C -0.701 174.836 175.510 0.044 0.000 1.046 356 N CA 1.016 54.078 53.050 0.019 0.000 0.715 356 N CB -0.520 37.965 38.487 -0.004 0.000 0.895 356 N HN 0.205 nan 8.380 nan 0.000 0.545 357 M N 0.241 119.881 119.600 0.065 0.000 2.777 357 M HA 0.552 5.032 4.480 0.000 0.000 0.307 357 M C -0.109 176.235 176.300 0.072 0.000 1.228 357 M CA -0.786 54.553 55.300 0.066 0.000 0.871 357 M CB 1.700 34.339 32.600 0.065 0.000 1.721 357 M HN 0.114 nan 8.290 nan 0.000 0.487 358 L N 0.740 122.004 121.223 0.069 0.000 2.504 358 L HA 0.405 4.745 4.340 0.000 0.000 0.265 358 L C -0.820 176.094 176.870 0.074 0.000 0.975 358 L CA 0.228 55.106 54.840 0.062 0.000 0.864 358 L CB 1.530 43.623 42.059 0.056 0.000 1.212 358 L HN 0.674 nan 8.230 nan 0.000 0.416 359 T N 6.107 120.699 114.554 0.062 0.000 2.729 359 T HA 0.511 4.861 4.350 0.000 0.000 0.296 359 T C 0.215 174.967 174.700 0.086 0.000 0.928 359 T CA 0.148 62.301 62.100 0.088 0.000 1.045 359 T CB -0.019 68.847 68.868 -0.003 0.000 0.902 359 T HN 0.332 nan 8.240 nan 0.000 0.500 360 I N 4.708 125.355 120.570 0.127 0.000 2.321 360 I HA 0.377 4.547 4.170 0.000 0.000 0.291 360 I C -0.285 175.911 176.117 0.132 0.000 0.998 360 I CA -0.830 60.526 61.300 0.095 0.000 1.227 360 I CB 1.311 39.347 38.000 0.061 0.000 1.368 360 I HN 0.335 nan 8.210 nan 0.000 0.466 361 L N 7.395 128.682 121.223 0.107 0.000 2.331 361 L HA 0.576 4.916 4.340 0.000 0.000 0.275 361 L C -0.826 176.110 176.870 0.111 0.000 1.022 361 L CA -0.049 54.874 54.840 0.138 0.000 0.812 361 L CB 1.748 43.868 42.059 0.103 0.000 1.257 361 L HN 0.759 nan 8.230 nan 0.000 0.435 362 C N 5.233 124.629 119.300 0.160 0.000 2.949 362 C HA 0.573 5.033 4.460 0.000 0.000 0.306 362 C C -0.490 174.613 174.990 0.188 0.000 1.045 362 C CA -0.381 58.737 59.018 0.166 0.000 1.414 362 C CB -0.600 27.256 27.740 0.193 0.000 1.854 362 C HN 0.974 nan 8.230 nan 0.000 0.487 363 E N 2.719 122.987 120.200 0.114 0.000 2.264 363 E HA 0.785 5.135 4.350 0.000 0.000 0.260 363 E C -0.941 175.688 176.600 0.048 0.000 0.961 363 E CA -0.591 55.858 56.400 0.081 0.000 0.834 363 E CB 2.023 31.767 29.700 0.072 0.000 1.230 363 E HN 0.624 nan 8.360 nan 0.000 0.412 364 E N 0.789 121.008 120.200 0.030 0.000 2.481 364 E HA 0.151 4.501 4.350 0.000 0.000 0.301 364 E C -1.650 174.960 176.600 0.016 0.000 0.948 364 E CA -0.754 55.657 56.400 0.019 0.000 0.804 364 E CB 1.285 30.989 29.700 0.007 0.000 1.265 364 E HN 0.661 nan 8.360 nan 0.000 0.406 365 R N 3.983 124.496 120.500 0.022 0.000 2.480 365 R HA 0.689 5.029 4.340 0.000 0.000 0.306 365 R C -0.733 175.587 176.300 0.034 0.000 0.958 365 R CA -0.732 55.383 56.100 0.025 0.000 0.861 365 R CB 0.997 31.312 30.300 0.026 0.000 1.171 365 R HN 0.319 nan 8.270 nan 0.000 0.445 366 L N -0.743 120.501 121.223 0.035 0.000 2.357 366 L HA 1.021 5.361 4.340 0.000 0.000 0.244 366 L C -1.176 175.732 176.870 0.063 0.000 1.115 366 L CA -1.202 53.671 54.840 0.054 0.000 0.919 366 L CB 1.341 43.421 42.059 0.035 0.000 1.532 366 L HN 0.844 nan 8.230 nan 0.000 0.416 367 A N 0.393 123.268 122.820 0.093 0.000 2.547 367 A HA 0.787 5.107 4.320 0.000 0.000 0.297 367 A C -2.087 175.558 177.584 0.100 0.000 1.056 367 A CA -0.347 51.750 52.037 0.100 0.000 0.688 367 A CB 1.602 20.672 19.000 0.117 0.000 1.282 367 A HN 0.956 nan 8.150 nan 0.000 0.400 368 L N 1.820 123.074 121.223 0.052 0.000 2.322 368 L HA 0.876 5.216 4.340 0.000 0.000 0.281 368 L C 0.214 177.026 176.870 -0.096 0.000 1.014 368 L CA -0.029 54.776 54.840 -0.058 0.000 0.815 368 L CB 1.337 43.336 42.059 -0.101 0.000 1.247 368 L HN 1.175 nan 8.230 nan 0.000 0.421 369 A N 3.719 126.384 122.820 -0.257 0.000 2.281 369 A HA 0.732 5.052 4.320 0.000 0.000 0.329 369 A C -0.990 176.154 177.584 -0.734 0.000 1.122 369 A CA -0.444 51.363 52.037 -0.382 0.000 0.850 369 A CB 0.650 19.328 19.000 -0.536 0.000 1.207 369 A HN 0.804 nan 8.150 nan 0.000 0.495 370 H N 1.106 120.042 119.070 -0.222 0.000 3.092 370 H HA 0.224 4.780 4.556 0.000 0.000 0.308 370 H C -0.676 174.711 175.328 0.099 0.000 1.047 370 H CA -0.060 55.926 56.048 -0.103 0.000 1.466 370 H CB 0.704 30.501 29.762 0.057 0.000 1.597 370 H HN 0.834 nan 8.280 nan 0.000 0.512 371 Y N 1.495 121.797 120.300 0.004 0.000 2.519 371 Y HA 0.041 4.591 4.550 0.000 0.000 0.287 371 Y C 1.051 176.967 175.900 0.026 0.000 1.128 371 Y CA 0.023 58.142 58.100 0.032 0.000 1.282 371 Y CB 0.865 39.303 38.460 -0.038 0.000 1.027 371 Y HN 0.107 nan 8.280 nan 0.000 0.551 372 R N 0.042 120.598 120.500 0.094 0.000 2.772 372 R HA 0.247 4.587 4.340 0.000 0.000 0.288 372 R C -2.921 173.342 176.300 -0.062 0.000 1.365 372 R CA -1.545 54.539 56.100 -0.027 0.000 1.023 372 R CB 0.808 30.969 30.300 -0.231 0.000 1.261 372 R HN -0.232 nan 8.270 nan 0.000 0.422 373 P HA 0.006 nan 4.420 nan 0.000 0.222 373 P C 0.526 177.779 177.300 -0.077 0.000 1.153 373 P CA 0.890 63.955 63.100 -0.059 0.000 0.798 373 P CB 0.480 32.153 31.700 -0.045 0.000 0.796 374 T N -0.336 114.180 114.554 -0.063 0.000 2.833 374 T HA -0.101 4.249 4.350 0.000 0.000 0.269 374 T C 1.773 176.420 174.700 -0.088 0.000 1.054 374 T CA 1.426 63.491 62.100 -0.058 0.000 1.135 374 T CB -0.809 68.044 68.868 -0.025 0.000 0.869 374 T HN 0.058 nan 8.240 nan 0.000 0.466 375 A N 0.535 123.264 122.820 -0.152 0.000 2.255 375 A HA 0.346 4.666 4.320 0.000 0.000 0.206 375 A C 0.717 178.151 177.584 -0.251 0.000 1.193 375 A CA 0.277 52.186 52.037 -0.212 0.000 0.794 375 A CB -0.540 18.201 19.000 -0.432 0.000 0.794 375 A HN 0.535 nan 8.150 nan 0.000 0.481 376 I N -0.364 120.085 120.570 -0.201 0.000 2.647 376 I HA 0.517 4.687 4.170 0.000 0.000 0.295 376 I C -0.985 175.069 176.117 -0.105 0.000 1.078 376 I CA -0.695 60.474 61.300 -0.219 0.000 1.048 376 I CB 2.185 40.069 38.000 -0.194 0.000 1.239 376 I HN -0.032 nan 8.210 nan 0.000 0.421 377 I N 4.883 125.416 120.570 -0.061 0.000 2.686 377 I HA 0.429 4.599 4.170 0.000 0.000 0.295 377 I C -0.970 175.105 176.117 -0.070 0.000 1.114 377 I CA -0.659 60.632 61.300 -0.016 0.000 1.038 377 I CB 2.517 40.562 38.000 0.075 0.000 1.238 377 I HN 0.566 nan 8.210 nan 0.000 0.420 378 K N 3.334 123.634 120.400 -0.166 0.000 2.469 378 K HA 0.948 5.269 4.320 0.000 0.000 0.254 378 K C -0.881 175.409 176.600 -0.518 0.000 0.939 378 K CA -0.679 55.357 56.287 -0.418 0.000 0.812 378 K CB 2.770 35.130 32.500 -0.233 0.000 1.301 378 K HN 0.736 nan 8.250 nan 0.000 0.433 379 G N 0.373 108.525 108.800 -1.080 0.000 2.782 379 G HA2 0.637 4.597 3.960 0.000 0.000 0.304 379 G HA3 0.637 4.597 3.960 0.000 0.000 0.304 379 G C -1.462 173.292 174.900 -0.242 0.000 1.315 379 G CA -0.803 43.977 45.100 -0.532 0.000 0.791 379 G HN 0.551 nan 8.290 nan 0.000 0.519 380 T N 0.295 114.919 114.554 0.118 0.000 2.912 380 T HA 0.503 4.853 4.350 0.000 0.000 0.299 380 T C -1.344 173.499 174.700 0.239 0.000 1.052 380 T CA -0.235 62.020 62.100 0.258 0.000 0.996 380 T CB 1.487 70.460 68.868 0.175 0.000 1.070 380 T HN 0.269 nan 8.240 nan 0.000 0.465 381 F N 2.284 122.358 119.950 0.206 0.000 2.444 381 F HA 0.354 4.881 4.527 0.000 0.000 0.360 381 F C 1.311 177.168 175.800 0.096 0.000 1.106 381 F CA -0.349 57.721 58.000 0.116 0.000 1.170 381 F CB 0.397 39.443 39.000 0.075 0.000 1.113 381 F HN 0.399 nan 8.300 nan 0.000 0.521 382 S N 2.161 117.984 115.700 0.206 0.000 2.592 382 S HA 0.637 5.107 4.470 0.000 0.000 0.271 382 S C 0.024 174.712 174.600 0.146 0.000 1.326 382 S CA -0.596 57.697 58.200 0.155 0.000 1.024 382 S CB 1.047 64.319 63.200 0.119 0.000 0.921 382 S HN 0.728 nan 8.310 nan 0.000 0.527 383 S N 0.000 115.767 115.700 0.112 0.000 2.498 383 S HA 0.000 4.470 4.470 0.000 0.000 0.327 383 S CA 0.000 58.253 58.200 0.089 0.000 1.107 383 S CB 0.000 63.252 63.200 0.087 0.000 0.593 383 S HN 0.000 nan 8.310 nan 0.000 0.517