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 1b7f_1_A DATA FIRST_RESID 123 DATA SEQUENCE SNTNLIVNYL PQDMTDRELY ALFRAIGPIN TCRIMRDYKT GYSYGYAFVD DATA SEQUENCE FTSEMDSQRA IKVLNGITVR NKRLKVSYAR PGGESIKDTN LYVTNLPRTI DATA SEQUENCE TDDQLDTIFG KYGSIVQKNI LRDKLTGRPR GVAFVRYNKR EEAQEAISAL DATA SEQUENCE NNVIPEGGSQ PLSVRLA 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 S HA 0.000 nan 4.470 nan 0.000 0.327 123 S C 0.000 174.362 174.600 -0.396 0.000 1.055 123 S CA 0.000 57.978 58.200 -0.371 0.000 1.107 123 S CB 0.000 62.909 63.200 -0.486 0.000 0.593 124 N N 1.275 119.863 118.700 -0.185 0.000 2.506 124 N HA 0.300 5.040 4.740 0.000 0.000 0.134 124 N C 1.580 177.220 175.510 0.216 0.000 1.826 124 N CA 0.702 53.737 53.050 -0.024 0.000 1.300 124 N CB -0.111 38.383 38.487 0.011 0.000 0.947 124 N HN 0.472 nan 8.380 nan 0.000 0.489 125 T N -2.193 112.481 114.554 0.200 0.000 3.037 125 T HA 0.269 4.619 4.350 0.000 0.000 0.252 125 T C 0.437 175.307 174.700 0.283 0.000 1.073 125 T CA 0.084 62.334 62.100 0.250 0.000 1.091 125 T CB -0.336 68.646 68.868 0.189 0.000 0.935 125 T HN 0.244 nan 8.240 nan 0.000 0.488 126 N N 1.096 119.943 118.700 0.246 0.000 2.470 126 N HA 0.391 5.131 4.740 0.000 0.000 0.268 126 N C -0.984 174.687 175.510 0.269 0.000 1.136 126 N CA -0.345 52.841 53.050 0.227 0.000 0.961 126 N CB 0.433 39.020 38.487 0.167 0.000 1.067 126 N HN 0.306 nan 8.380 nan 0.000 0.468 127 L N 3.369 124.721 121.223 0.216 0.000 2.333 127 L HA 0.580 4.920 4.340 0.000 0.000 0.269 127 L C -0.471 176.463 176.870 0.107 0.000 1.010 127 L CA -1.090 53.832 54.840 0.135 0.000 0.818 127 L CB 2.076 44.188 42.059 0.089 0.000 1.306 127 L HN 0.532 nan 8.230 nan 0.000 0.430 128 I N 1.751 122.334 120.570 0.022 0.000 2.382 128 I HA 0.376 4.546 4.170 0.000 0.000 0.286 128 I C -0.887 175.134 176.117 -0.160 0.000 1.002 128 I CA -0.385 60.826 61.300 -0.148 0.000 1.135 128 I CB 1.572 39.502 38.000 -0.116 0.000 1.288 128 I HN 0.190 nan 8.210 nan 0.000 0.448 129 V N 8.090 127.871 119.914 -0.222 0.000 2.406 129 V HA 0.444 4.564 4.120 0.000 0.000 0.272 129 V C 0.102 176.108 176.094 -0.146 0.000 1.043 129 V CA -0.492 61.727 62.300 -0.135 0.000 0.915 129 V CB 0.948 32.663 31.823 -0.180 0.000 0.988 129 V HN 0.703 nan 8.190 nan 0.000 0.466 130 N N 2.833 121.449 118.700 -0.141 0.000 2.384 130 N HA 0.483 5.223 4.740 0.000 0.000 0.301 130 N C -0.935 174.424 175.510 -0.251 0.000 1.133 130 N CA -0.439 52.404 53.050 -0.346 0.000 0.853 130 N CB 1.584 39.704 38.487 -0.612 0.000 1.241 130 N HN 0.594 nan 8.380 nan 0.000 0.502 131 Y N -0.952 119.347 120.300 -0.001 0.000 3.128 131 Y HA -0.187 4.363 4.550 0.000 0.000 0.187 131 Y C -0.465 175.435 175.900 0.001 0.000 1.597 131 Y CA 0.025 58.122 58.100 -0.005 0.000 1.183 131 Y CB -1.853 36.600 38.460 -0.012 0.000 1.454 131 Y HN 0.354 nan 8.280 nan 0.000 0.460 132 L N 3.530 124.779 121.223 0.045 0.000 2.307 132 L HA 0.482 4.822 4.340 0.000 0.000 0.282 132 L C -1.699 175.182 176.870 0.018 0.000 1.051 132 L CA -1.934 52.922 54.840 0.027 0.000 0.804 132 L CB 1.584 43.626 42.059 -0.028 0.000 1.197 132 L HN -0.035 nan 8.230 nan 0.000 0.431 133 P HA -0.016 nan 4.420 nan 0.000 0.269 133 P C 0.026 177.314 177.300 -0.021 0.000 1.209 133 P CA -0.302 62.806 63.100 0.014 0.000 0.776 133 P CB 0.907 32.618 31.700 0.019 0.000 0.876 134 Q N 1.779 121.561 119.800 -0.030 0.000 2.197 134 Q HA -0.193 4.147 4.340 0.000 0.000 0.207 134 Q C 0.725 176.695 176.000 -0.051 0.000 0.984 134 Q CA 2.014 57.775 55.803 -0.070 0.000 0.869 134 Q CB -0.488 28.231 28.738 -0.032 0.000 0.906 134 Q HN 0.632 nan 8.270 nan 0.000 0.426 135 D N -1.299 119.091 120.400 -0.018 0.000 2.434 135 D HA 0.042 4.682 4.640 0.000 0.000 0.232 135 D C 0.395 176.688 176.300 -0.011 0.000 1.166 135 D CA -0.097 53.897 54.000 -0.010 0.000 0.830 135 D CB -0.711 40.091 40.800 0.004 0.000 0.960 135 D HN 0.087 nan 8.370 nan 0.000 0.497 136 M N 1.366 120.953 119.600 -0.021 0.000 2.216 136 M HA 0.277 4.757 4.480 0.000 0.000 0.356 136 M C -0.106 176.182 176.300 -0.020 0.000 1.205 136 M CA -0.257 55.037 55.300 -0.010 0.000 1.122 136 M CB 1.286 33.883 32.600 -0.005 0.000 1.571 136 M HN 0.039 nan 8.290 nan 0.000 0.464 137 T N 0.151 114.702 114.554 -0.004 0.000 2.943 137 T HA 0.278 4.628 4.350 0.000 0.000 0.284 137 T C 0.531 175.234 174.700 0.004 0.000 1.015 137 T CA -0.453 61.642 62.100 -0.009 0.000 1.042 137 T CB 1.355 70.222 68.868 -0.003 0.000 1.055 137 T HN 0.870 nan 8.240 nan 0.000 0.500 138 D N 0.412 120.809 120.400 -0.005 0.000 2.182 138 D HA -0.143 4.497 4.640 0.000 0.000 0.201 138 D C 2.213 178.547 176.300 0.057 0.000 0.986 138 D CA 1.204 55.212 54.000 0.014 0.000 0.847 138 D CB 0.030 40.828 40.800 -0.003 0.000 0.942 138 D HN 0.634 nan 8.370 nan 0.000 0.467 139 R N 0.230 120.748 120.500 0.030 0.000 2.103 139 R HA -0.175 4.165 4.340 0.000 0.000 0.242 139 R C 2.152 178.510 176.300 0.096 0.000 1.142 139 R CA 1.680 57.802 56.100 0.037 0.000 0.960 139 R CB -0.074 30.229 30.300 0.005 0.000 0.858 139 R HN 0.284 nan 8.270 nan 0.000 0.439 140 E N -0.048 120.199 120.200 0.079 0.000 2.046 140 E HA -0.150 4.200 4.350 0.000 0.000 0.190 140 E C 2.007 178.690 176.600 0.138 0.000 0.982 140 E CA 0.783 57.238 56.400 0.091 0.000 0.800 140 E CB -0.034 29.703 29.700 0.061 0.000 0.756 140 E HN 0.298 nan 8.360 nan 0.000 0.449 141 L N 0.376 121.679 121.223 0.133 0.000 1.990 141 L HA -0.272 4.068 4.340 0.000 0.000 0.213 141 L C 2.366 179.376 176.870 0.234 0.000 1.072 141 L CA 1.770 56.713 54.840 0.173 0.000 0.755 141 L CB -0.489 41.595 42.059 0.041 0.000 0.889 141 L HN 0.318 nan 8.230 nan 0.000 0.432 142 Y N 0.274 120.614 120.300 0.066 0.000 2.014 142 Y HA -0.384 4.166 4.550 -0.000 0.000 0.270 142 Y C 2.559 178.508 175.900 0.082 0.000 1.145 142 Y CA 2.155 60.286 58.100 0.050 0.000 1.106 142 Y CB -0.671 37.794 38.460 0.007 0.000 0.968 142 Y HN 0.259 nan 8.280 nan 0.000 0.484 143 A N -0.151 122.859 122.820 0.317 0.000 1.940 143 A HA -0.293 4.027 4.320 0.000 0.000 0.221 143 A C 2.229 179.860 177.584 0.078 0.000 1.190 143 A CA 2.222 54.376 52.037 0.194 0.000 0.647 143 A CB -1.393 17.696 19.000 0.148 0.000 0.821 143 A HN 0.581 nan 8.150 nan 0.000 0.457 144 L N -2.190 119.084 121.223 0.085 0.000 1.994 144 L HA -0.056 4.284 4.340 0.000 0.000 0.208 144 L C 2.246 179.039 176.870 -0.129 0.000 1.071 144 L CA 1.998 56.832 54.840 -0.010 0.000 0.745 144 L CB -0.476 41.608 42.059 0.041 0.000 0.892 144 L HN 0.395 nan 8.230 nan 0.000 0.431 145 F N -1.285 118.638 119.950 -0.044 0.000 2.416 145 F HA -0.007 4.521 4.527 0.000 0.000 0.296 145 F C 2.503 178.280 175.800 -0.038 0.000 1.099 145 F CA 0.569 58.572 58.000 0.004 0.000 1.427 145 F CB -0.363 38.582 39.000 -0.092 0.000 1.079 145 F HN 0.015 nan 8.300 nan 0.000 0.536 146 R N 1.604 122.037 120.500 -0.112 0.000 2.105 146 R HA -0.102 4.238 4.340 0.000 0.000 0.239 146 R C 2.069 178.369 176.300 -0.000 0.000 1.135 146 R CA 1.504 57.476 56.100 -0.213 0.000 0.967 146 R CB -1.124 28.946 30.300 -0.382 0.000 0.861 146 R HN 0.162 nan 8.270 nan 0.000 0.442 147 A N 0.446 123.270 122.820 0.007 0.000 2.139 147 A HA -0.128 4.192 4.320 0.000 0.000 0.221 147 A C 1.768 179.368 177.584 0.026 0.000 1.159 147 A CA 1.530 53.574 52.037 0.012 0.000 0.662 147 A CB -0.497 18.490 19.000 -0.022 0.000 0.796 147 A HN 0.304 nan 8.150 nan 0.000 0.463 148 I N -1.970 118.650 120.570 0.083 0.000 2.385 148 I HA 0.222 4.392 4.170 0.000 0.000 0.244 148 I C 1.371 177.547 176.117 0.098 0.000 1.089 148 I CA 1.425 62.757 61.300 0.053 0.000 1.410 148 I CB -1.696 36.298 38.000 -0.009 0.000 1.117 148 I HN 0.319 nan 8.210 nan 0.000 0.429 149 G N 0.234 109.211 108.800 0.294 0.000 2.550 149 G HA2 0.489 4.449 3.960 0.000 0.000 0.293 149 G HA3 0.489 4.449 3.960 0.000 0.000 0.293 149 G C -3.116 171.955 174.900 0.285 0.000 1.402 149 G CA -0.683 44.568 45.100 0.252 0.000 0.784 149 G HN -0.233 nan 8.290 nan 0.000 0.482 150 P HA 0.322 nan 4.420 nan 0.000 0.264 150 P C -0.402 176.896 177.300 -0.004 0.000 1.193 150 P CA 0.104 63.251 63.100 0.078 0.000 0.763 150 P CB 0.676 32.427 31.700 0.084 0.000 0.810 151 I N 2.977 123.425 120.570 -0.205 0.000 2.385 151 I HA 0.192 4.362 4.170 0.000 0.000 0.294 151 I C 1.688 177.717 176.117 -0.146 0.000 0.988 151 I CA -0.114 60.953 61.300 -0.388 0.000 1.265 151 I CB 1.092 38.731 38.000 -0.602 0.000 1.388 151 I HN 0.309 nan 8.210 nan 0.000 0.480 152 N N 2.065 120.690 118.700 -0.125 0.000 2.197 152 N HA 0.028 4.768 4.740 0.000 0.000 0.184 152 N C 0.111 175.603 175.510 -0.029 0.000 1.030 152 N CA 0.901 53.930 53.050 -0.035 0.000 0.851 152 N CB 0.437 38.917 38.487 -0.010 0.000 1.003 152 N HN 0.632 nan 8.380 nan 0.000 0.430 153 T N -1.469 113.045 114.554 -0.066 0.000 2.868 153 T HA 0.504 4.854 4.350 0.000 0.000 0.306 153 T C -1.895 172.759 174.700 -0.076 0.000 1.224 153 T CA -0.628 61.449 62.100 -0.038 0.000 1.012 153 T CB 1.068 69.922 68.868 -0.023 0.000 1.221 153 T HN 0.290 nan 8.240 nan 0.000 0.499 154 C N 2.883 122.161 119.300 -0.036 0.000 2.892 154 C HA 0.786 5.246 4.460 0.000 0.000 0.360 154 C C -0.813 174.160 174.990 -0.029 0.000 1.054 154 C CA -0.978 58.002 59.018 -0.062 0.000 1.326 154 C CB -0.489 27.232 27.740 -0.032 0.000 1.806 154 C HN 0.909 nan 8.230 nan 0.000 0.490 155 R N 2.856 123.347 120.500 -0.016 0.000 2.445 155 R HA 0.590 4.930 4.340 0.000 0.000 0.308 155 R C 0.854 177.118 176.300 -0.060 0.000 0.961 155 R CA -0.694 55.403 56.100 -0.005 0.000 0.862 155 R CB 1.540 31.878 30.300 0.062 0.000 1.144 155 R HN 0.801 nan 8.270 nan 0.000 0.447 156 I N 2.713 123.219 120.570 -0.106 0.000 3.728 156 I HA 0.012 4.182 4.170 0.000 0.000 0.307 156 I C -0.162 175.779 176.117 -0.293 0.000 1.276 156 I CA 0.268 61.454 61.300 -0.190 0.000 1.285 156 I CB 0.198 38.104 38.000 -0.157 0.000 1.038 156 I HN 0.677 nan 8.210 nan 0.000 0.445 157 M N 2.649 122.117 119.600 -0.221 0.000 3.994 157 M HA -0.194 4.286 4.480 0.000 0.000 0.157 157 M C -0.132 175.977 176.300 -0.319 0.000 1.524 157 M CA 1.256 56.405 55.300 -0.252 0.000 1.081 157 M CB -1.577 30.675 32.600 -0.579 0.000 1.342 157 M HN 0.444 nan 8.290 nan 0.000 0.250 158 R N 0.455 120.759 120.500 -0.326 0.000 2.795 158 R HA 0.709 5.049 4.340 0.000 0.000 0.275 158 R C -0.494 175.436 176.300 -0.617 0.000 0.981 158 R CA -1.065 54.683 56.100 -0.587 0.000 0.917 158 R CB 1.569 31.674 30.300 -0.324 0.000 1.202 158 R HN 0.315 nan 8.270 nan 0.000 0.469 159 D N 2.559 122.404 120.400 -0.925 0.000 2.451 159 D HA -0.075 4.565 4.640 0.000 0.000 0.254 159 D C -0.137 176.248 176.300 0.141 0.000 1.204 159 D CA 0.051 53.910 54.000 -0.235 0.000 0.896 159 D CB 0.239 41.051 40.800 0.020 0.000 1.136 159 D HN 0.320 nan 8.370 nan 0.000 0.499 160 Y N 3.136 123.423 120.300 -0.021 0.000 2.702 160 Y HA 0.183 4.733 4.550 0.000 0.000 0.336 160 Y C 1.488 177.389 175.900 0.001 0.000 1.235 160 Y CA -1.049 57.047 58.100 -0.006 0.000 1.492 160 Y CB 0.013 38.487 38.460 0.023 0.000 1.308 160 Y HN 0.777 nan 8.280 nan 0.000 0.589 161 K N -0.446 119.943 120.400 -0.019 0.000 9.481 161 K HA -0.244 4.076 4.320 0.000 0.000 0.437 161 K C 1.579 178.152 176.600 -0.045 0.000 0.958 161 K CA 1.354 57.576 56.287 -0.108 0.000 1.688 161 K CB -1.731 30.638 32.500 -0.219 0.000 0.634 161 K HN 0.902 nan 8.250 nan 0.000 0.958 162 T N -0.358 114.178 114.554 -0.031 0.000 2.951 162 T HA 0.130 4.480 4.350 0.000 0.000 0.268 162 T C 1.243 175.952 174.700 0.015 0.000 1.073 162 T CA 1.970 64.062 62.100 -0.014 0.000 1.134 162 T CB -0.128 68.726 68.868 -0.025 0.000 0.884 162 T HN 1.219 nan 8.240 nan 0.000 0.479 163 G N 1.229 110.038 108.800 0.016 0.000 2.314 163 G HA2 -0.266 3.694 3.960 0.000 0.000 0.292 163 G HA3 -0.266 3.694 3.960 0.000 0.000 0.292 163 G C -0.281 174.625 174.900 0.010 0.000 1.059 163 G CA 0.342 45.437 45.100 -0.008 0.000 0.982 163 G HN 1.077 nan 8.290 nan 0.000 0.505 164 Y N 0.687 120.888 120.300 -0.165 0.000 2.331 164 Y HA 0.707 5.257 4.550 0.000 0.000 0.338 164 Y C 0.475 176.227 175.900 -0.247 0.000 0.992 164 Y CA -0.935 57.075 58.100 -0.149 0.000 1.121 164 Y CB 1.498 39.905 38.460 -0.089 0.000 1.184 164 Y HN 0.263 nan 8.280 nan 0.000 0.469 165 S N 5.322 120.706 115.700 -0.528 0.000 2.673 165 S HA -0.096 4.374 4.470 0.000 0.000 0.308 165 S C 0.406 174.614 174.600 -0.654 0.000 1.246 165 S CA 0.183 58.061 58.200 -0.537 0.000 1.077 165 S CB -0.122 62.862 63.200 -0.359 0.000 0.814 165 S HN 0.743 nan 8.310 nan 0.000 0.503 166 Y N 2.963 123.047 120.300 -0.361 0.000 2.578 166 Y HA 0.155 4.705 4.550 0.000 0.000 0.297 166 Y C 2.042 177.882 175.900 -0.100 0.000 1.176 166 Y CA 0.255 58.242 58.100 -0.189 0.000 1.315 166 Y CB -0.574 37.852 38.460 -0.057 0.000 1.031 166 Y HN 0.990 nan 8.280 nan 0.000 0.524 167 G N -0.716 108.033 108.800 -0.085 0.000 2.157 167 G HA2 -0.301 3.659 3.960 0.000 0.000 0.248 167 G HA3 -0.301 3.659 3.960 0.000 0.000 0.248 167 G C -0.151 174.752 174.900 0.005 0.000 0.979 167 G CA 0.394 45.467 45.100 -0.044 0.000 0.650 167 G HN 0.495 nan 8.290 nan 0.000 0.529 168 Y N -2.531 117.659 120.300 -0.183 0.000 2.677 168 Y HA 0.889 5.439 4.550 0.000 0.000 0.334 168 Y C -0.187 175.532 175.900 -0.302 0.000 1.154 168 Y CA -1.317 56.615 58.100 -0.279 0.000 1.070 168 Y CB 0.862 39.112 38.460 -0.350 0.000 1.294 168 Y HN 1.229 nan 8.280 nan 0.000 0.475 169 A N 0.757 123.374 122.820 -0.338 0.000 2.610 169 A HA 0.778 5.098 4.320 0.000 0.000 0.291 169 A C -2.366 174.874 177.584 -0.574 0.000 1.086 169 A CA -0.871 50.897 52.037 -0.448 0.000 0.677 169 A CB 0.900 19.725 19.000 -0.291 0.000 1.278 169 A HN 0.635 nan 8.150 nan 0.000 0.414 170 F N 0.034 119.924 119.950 -0.100 0.000 2.480 170 F HA 0.649 5.176 4.527 0.000 0.000 0.329 170 F C 0.026 175.721 175.800 -0.174 0.000 1.091 170 F CA -0.726 57.223 58.000 -0.086 0.000 0.972 170 F CB 2.440 41.423 39.000 -0.029 0.000 1.150 170 F HN 0.248 nan 8.300 nan 0.000 0.467 171 V N 2.089 121.989 119.914 -0.023 0.000 2.419 171 V HA 0.217 4.337 4.120 0.000 0.000 0.287 171 V C -1.106 174.964 176.094 -0.040 0.000 1.017 171 V CA -0.700 61.493 62.300 -0.179 0.000 0.844 171 V CB 1.519 33.056 31.823 -0.476 0.000 1.011 171 V HN 0.607 nan 8.190 nan 0.000 0.429 172 D N 4.258 124.624 120.400 -0.056 0.000 2.411 172 D HA 0.363 5.003 4.640 0.000 0.000 0.225 172 D C -0.173 176.117 176.300 -0.017 0.000 1.156 172 D CA 0.034 54.049 54.000 0.026 0.000 0.874 172 D CB 0.416 41.225 40.800 0.016 0.000 1.034 172 D HN 0.226 nan 8.370 nan 0.000 0.502 173 F N 0.366 120.339 119.950 0.039 0.000 2.390 173 F HA 0.109 4.636 4.527 -0.000 0.000 0.307 173 F C 2.351 178.174 175.800 0.037 0.000 1.227 173 F CA -0.157 57.864 58.000 0.036 0.000 1.179 173 F CB 0.798 39.829 39.000 0.051 0.000 1.280 173 F HN 0.245 nan 8.300 nan 0.000 0.548 174 T N -3.172 111.547 114.554 0.276 0.000 3.031 174 T HA 0.043 4.393 4.350 0.000 0.000 0.254 174 T C 0.536 175.319 174.700 0.139 0.000 1.060 174 T CA 0.459 62.653 62.100 0.157 0.000 1.135 174 T CB -0.065 68.876 68.868 0.122 0.000 0.896 174 T HN 0.376 nan 8.240 nan 0.000 0.472 175 S N 1.050 116.843 115.700 0.156 0.000 2.502 175 S HA 0.307 4.777 4.470 0.000 0.000 0.304 175 S C 0.820 175.464 174.600 0.075 0.000 1.097 175 S CA -0.671 57.584 58.200 0.092 0.000 1.045 175 S CB 2.092 65.328 63.200 0.060 0.000 1.019 175 S HN 0.407 nan 8.310 nan 0.000 0.481 176 E N 4.188 124.429 120.200 0.069 0.000 2.273 176 E HA -0.188 4.162 4.350 0.000 0.000 0.198 176 E C 1.114 177.743 176.600 0.048 0.000 1.002 176 E CA 1.330 57.775 56.400 0.076 0.000 0.828 176 E CB -0.129 29.603 29.700 0.054 0.000 0.747 176 E HN 0.818 nan 8.360 nan 0.000 0.491 177 M N 0.528 120.134 119.600 0.009 0.000 2.193 177 M HA -0.050 4.430 4.480 0.000 0.000 0.265 177 M C 1.501 177.743 176.300 -0.097 0.000 1.071 177 M CA 0.968 56.254 55.300 -0.022 0.000 1.140 177 M CB -0.426 32.164 32.600 -0.016 0.000 1.369 177 M HN 0.028 nan 8.290 nan 0.000 0.423 178 D N 0.703 121.015 120.400 -0.147 0.000 2.117 178 D HA -0.105 4.535 4.640 0.000 0.000 0.198 178 D C 2.165 178.061 176.300 -0.674 0.000 0.982 178 D CA 1.466 55.255 54.000 -0.351 0.000 0.828 178 D CB -0.151 40.486 40.800 -0.272 0.000 0.967 178 D HN 0.261 nan 8.370 nan 0.000 0.464 179 S N 0.238 115.641 115.700 -0.495 0.000 2.351 179 S HA -0.257 4.213 4.470 0.000 0.000 0.220 179 S C 1.908 176.338 174.600 -0.284 0.000 1.035 179 S CA 1.895 59.857 58.200 -0.397 0.000 1.031 179 S CB -0.320 62.907 63.200 0.045 0.000 0.928 179 S HN 0.277 nan 8.310 nan 0.000 0.433 180 Q N 0.819 120.556 119.800 -0.104 0.000 2.045 180 Q HA -0.252 4.088 4.340 0.000 0.000 0.206 180 Q C 2.459 178.376 176.000 -0.138 0.000 0.991 180 Q CA 1.941 57.707 55.803 -0.061 0.000 0.851 180 Q CB -0.421 28.354 28.738 0.061 0.000 0.911 180 Q HN 0.661 nan 8.270 nan 0.000 0.418 181 R N -0.322 120.081 120.500 -0.162 0.000 2.127 181 R HA -0.142 4.198 4.340 0.000 0.000 0.238 181 R C 2.209 178.399 176.300 -0.184 0.000 1.134 181 R CA 1.181 57.188 56.100 -0.155 0.000 0.975 181 R CB -0.307 29.902 30.300 -0.152 0.000 0.865 181 R HN 0.388 nan 8.270 nan 0.000 0.447 182 A N 1.117 123.777 122.820 -0.267 0.000 1.883 182 A HA -0.173 4.147 4.320 0.000 0.000 0.217 182 A C 2.091 179.605 177.584 -0.116 0.000 1.186 182 A CA 1.579 53.501 52.037 -0.192 0.000 0.624 182 A CB -0.545 18.390 19.000 -0.109 0.000 0.822 182 A HN 0.342 nan 8.150 nan 0.000 0.444 183 I N -0.632 119.858 120.570 -0.133 0.000 2.118 183 I HA -0.334 3.836 4.170 0.000 0.000 0.241 183 I C 2.519 178.587 176.117 -0.082 0.000 1.070 183 I CA 2.047 63.280 61.300 -0.113 0.000 1.327 183 I CB -0.323 37.559 38.000 -0.196 0.000 1.034 183 I HN 0.241 nan 8.210 nan 0.000 0.405 184 K N 0.052 120.401 120.400 -0.085 0.000 2.103 184 K HA -0.141 4.179 4.320 0.000 0.000 0.207 184 K C 1.838 178.400 176.600 -0.063 0.000 1.048 184 K CA 1.368 57.618 56.287 -0.062 0.000 0.930 184 K CB -0.010 32.456 32.500 -0.057 0.000 0.716 184 K HN 0.198 nan 8.250 nan 0.000 0.444 185 V N -0.309 119.554 119.914 -0.085 0.000 2.672 185 V HA -0.058 4.062 4.120 0.000 0.000 0.242 185 V C 1.482 177.515 176.094 -0.102 0.000 1.059 185 V CA 0.757 63.003 62.300 -0.090 0.000 1.081 185 V CB -0.056 31.704 31.823 -0.105 0.000 0.752 185 V HN 0.129 nan 8.190 nan 0.000 0.472 186 L N 0.161 121.306 121.223 -0.130 0.000 2.446 186 L HA 0.241 4.581 4.340 0.000 0.000 0.219 186 L C 1.067 177.904 176.870 -0.054 0.000 1.116 186 L CA 0.415 55.165 54.840 -0.149 0.000 0.844 186 L CB -1.303 40.560 42.059 -0.326 0.000 0.970 186 L HN 0.329 nan 8.230 nan 0.000 0.457 187 N N 1.138 119.821 118.700 -0.028 0.000 2.411 187 N HA 0.184 4.924 4.740 0.000 0.000 0.265 187 N C 1.316 176.827 175.510 0.002 0.000 1.266 187 N CA 1.263 54.316 53.050 0.005 0.000 0.889 187 N CB 0.454 38.938 38.487 -0.005 0.000 1.069 187 N HN 0.368 nan 8.380 nan 0.000 0.476 188 G N 3.072 111.885 108.800 0.021 0.000 2.199 188 G HA2 -0.262 3.698 3.960 0.000 0.000 0.254 188 G HA3 -0.262 3.698 3.960 0.000 0.000 0.254 188 G C 0.539 175.439 174.900 -0.000 0.000 0.982 188 G CA 0.298 45.403 45.100 0.008 0.000 0.632 188 G HN 0.878 nan 8.290 nan 0.000 0.529 189 I N 0.799 121.365 120.570 -0.005 0.000 2.692 189 I HA 0.507 4.677 4.170 0.000 0.000 0.284 189 I C 0.240 176.357 176.117 0.001 0.000 1.159 189 I CA 0.169 61.461 61.300 -0.014 0.000 1.423 189 I CB 0.586 38.564 38.000 -0.037 0.000 1.380 189 I HN 0.018 nan 8.210 nan 0.000 0.580 190 T N 6.019 120.571 114.554 -0.004 0.000 2.856 190 T HA 0.442 4.792 4.350 0.000 0.000 0.292 190 T C -0.047 174.658 174.700 0.008 0.000 0.980 190 T CA -0.381 61.721 62.100 0.003 0.000 1.091 190 T CB 1.577 70.443 68.868 -0.003 0.000 0.936 190 T HN 0.475 nan 8.240 nan 0.000 0.503 191 V N 5.571 125.497 119.914 0.019 0.000 2.447 191 V HA 0.431 4.551 4.120 0.000 0.000 0.292 191 V C 0.778 176.884 176.094 0.021 0.000 1.021 191 V CA -0.683 61.630 62.300 0.022 0.000 0.850 191 V CB 1.017 32.861 31.823 0.036 0.000 1.005 191 V HN 0.927 nan 8.190 nan 0.000 0.426 192 R N 2.955 123.464 120.500 0.014 0.000 3.896 192 R HA -0.292 4.048 4.340 0.000 0.000 0.391 192 R C 1.334 177.641 176.300 0.012 0.000 0.244 192 R CA 2.174 58.282 56.100 0.013 0.000 1.261 192 R CB -1.008 29.302 30.300 0.016 0.000 0.966 192 R HN 0.883 nan 8.270 nan 0.000 0.576 193 N N 2.269 120.978 118.700 0.015 0.000 2.405 193 N HA 0.022 4.762 4.740 0.000 0.000 0.175 193 N C 0.064 175.580 175.510 0.011 0.000 1.051 193 N CA 0.998 54.055 53.050 0.012 0.000 0.899 193 N CB 0.151 38.647 38.487 0.015 0.000 1.000 193 N HN 0.279 nan 8.380 nan 0.000 0.451 194 K N 0.935 121.349 120.400 0.023 0.000 2.168 194 K HA 0.415 4.735 4.320 0.000 0.000 0.239 194 K C -0.168 176.448 176.600 0.026 0.000 0.999 194 K CA -0.591 55.714 56.287 0.029 0.000 0.900 194 K CB 1.563 34.109 32.500 0.077 0.000 1.111 194 K HN 0.103 nan 8.250 nan 0.000 0.452 195 R N 1.348 121.859 120.500 0.018 0.000 2.393 195 R HA 0.403 4.743 4.340 0.000 0.000 0.315 195 R C -0.047 176.302 176.300 0.082 0.000 0.952 195 R CA -0.675 55.436 56.100 0.018 0.000 0.842 195 R CB 0.676 30.959 30.300 -0.028 0.000 1.163 195 R HN 0.357 nan 8.270 nan 0.000 0.450 196 L N 2.441 123.724 121.223 0.099 0.000 2.473 196 L HA 0.224 4.564 4.340 0.000 0.000 0.268 196 L C 0.345 177.312 176.870 0.162 0.000 1.215 196 L CA -0.065 54.867 54.840 0.152 0.000 0.823 196 L CB 0.280 42.420 42.059 0.135 0.000 1.099 196 L HN 0.602 nan 8.230 nan 0.000 0.483 197 K N 1.496 122.016 120.400 0.200 0.000 2.604 197 K HA 0.510 4.830 4.320 0.000 0.000 0.247 197 K C -1.700 174.957 176.600 0.094 0.000 0.956 197 K CA -0.525 55.862 56.287 0.166 0.000 0.896 197 K CB 1.647 34.323 32.500 0.293 0.000 1.131 197 K HN 0.325 nan 8.250 nan 0.000 0.440 198 V N 3.631 123.593 119.914 0.079 0.000 2.435 198 V HA 0.595 4.715 4.120 0.000 0.000 0.290 198 V C -0.607 175.486 176.094 -0.002 0.000 1.030 198 V CA -0.314 62.026 62.300 0.066 0.000 0.881 198 V CB 1.413 33.318 31.823 0.136 0.000 0.983 198 V HN 1.014 nan 8.190 nan 0.000 0.445 199 S N 3.322 119.002 115.700 -0.033 0.000 2.615 199 S HA 0.651 5.121 4.470 0.000 0.000 0.269 199 S C -1.351 173.213 174.600 -0.059 0.000 1.161 199 S CA -0.922 57.242 58.200 -0.060 0.000 0.817 199 S CB 0.873 64.080 63.200 0.013 0.000 1.131 199 S HN 0.333 nan 8.310 nan 0.000 0.467 200 Y N 1.509 121.844 120.300 0.059 0.000 2.511 200 Y HA 0.481 5.031 4.550 0.000 0.000 0.332 200 Y C 1.114 177.059 175.900 0.076 0.000 1.177 200 Y CA 0.448 58.590 58.100 0.069 0.000 1.422 200 Y CB 0.299 38.791 38.460 0.054 0.000 1.271 200 Y HN 0.956 nan 8.280 nan 0.000 0.550 201 A N 5.367 128.358 122.820 0.286 0.000 2.425 201 A HA 0.474 4.794 4.320 0.000 0.000 0.249 201 A C 0.123 177.816 177.584 0.182 0.000 1.084 201 A CA -0.667 51.512 52.037 0.237 0.000 0.781 201 A CB 0.226 19.410 19.000 0.306 0.000 1.019 201 A HN 0.864 nan 8.150 nan 0.000 0.490 202 R N 1.606 122.190 120.500 0.140 0.000 2.457 202 R HA 0.443 4.783 4.340 0.000 0.000 0.284 202 R C -2.465 173.878 176.300 0.072 0.000 1.024 202 R CA -1.523 54.633 56.100 0.092 0.000 1.025 202 R CB 0.152 30.497 30.300 0.075 0.000 1.063 202 R HN 0.498 nan 8.270 nan 0.000 0.493 203 P HA -0.033 nan 4.420 nan 0.000 0.262 203 P C 0.179 177.490 177.300 0.019 0.000 1.182 203 P CA 0.216 63.329 63.100 0.021 0.000 0.761 203 P CB 0.528 32.235 31.700 0.012 0.000 0.795 204 G N 1.543 110.343 108.800 -0.000 0.000 2.479 204 G HA2 0.488 4.448 3.960 0.000 0.000 0.275 204 G HA3 0.488 4.448 3.960 0.000 0.000 0.275 204 G C 0.223 175.123 174.900 -0.001 0.000 1.421 204 G CA 0.119 45.218 45.100 -0.002 0.000 1.059 204 G HN 0.884 nan 8.290 nan 0.000 0.535 205 G N -2.331 106.467 108.800 -0.004 0.000 2.353 205 G HA2 -0.066 3.894 3.960 0.000 0.000 0.615 205 G HA3 -0.066 3.894 3.960 0.000 0.000 0.615 205 G C 0.335 175.236 174.900 0.002 0.000 1.280 205 G CA 0.391 45.489 45.100 -0.002 0.000 1.000 205 G HN 0.563 nan 8.290 nan 0.000 0.516 206 E N -0.481 119.720 120.200 0.002 0.000 2.285 206 E HA -0.026 4.324 4.350 0.000 0.000 0.194 206 E C 2.591 179.196 176.600 0.008 0.000 0.997 206 E CA 1.152 57.554 56.400 0.004 0.000 0.845 206 E CB -0.043 29.658 29.700 0.002 0.000 0.782 206 E HN 0.507 nan 8.360 nan 0.000 0.491 207 S N 0.606 116.311 115.700 0.009 0.000 2.423 207 S HA -0.097 4.373 4.470 0.000 0.000 0.231 207 S C 1.662 176.275 174.600 0.022 0.000 1.014 207 S CA 0.521 58.729 58.200 0.014 0.000 0.965 207 S CB -0.011 63.197 63.200 0.014 0.000 0.785 207 S HN 0.167 nan 8.310 nan 0.000 0.495 208 I N 1.146 121.729 120.570 0.022 0.000 3.578 208 I HA 0.246 4.416 4.170 0.000 0.000 0.295 208 I C 1.009 177.140 176.117 0.023 0.000 1.280 208 I CA -0.019 61.298 61.300 0.028 0.000 1.347 208 I CB -1.264 36.752 38.000 0.026 0.000 1.051 208 I HN 0.209 nan 8.210 nan 0.000 0.460 209 K N 1.494 121.904 120.400 0.017 0.000 2.336 209 K HA -0.046 4.274 4.320 0.000 0.000 0.262 209 K C 0.071 176.684 176.600 0.023 0.000 0.992 209 K CA 0.120 56.414 56.287 0.013 0.000 0.927 209 K CB 0.299 32.804 32.500 0.008 0.000 0.956 209 K HN 0.047 nan 8.250 nan 0.000 0.495 210 D N 1.150 121.564 120.400 0.022 0.000 2.692 210 D HA -0.151 4.489 4.640 0.000 0.000 0.233 210 D C 0.248 176.583 176.300 0.059 0.000 1.172 210 D CA 1.547 55.569 54.000 0.036 0.000 0.636 210 D CB -1.179 39.639 40.800 0.029 0.000 1.028 210 D HN 0.738 nan 8.370 nan 0.000 0.419 211 T N -4.138 110.459 114.554 0.071 0.000 3.054 211 T HA 0.059 4.409 4.350 0.000 0.000 0.255 211 T C 0.606 175.399 174.700 0.155 0.000 1.035 211 T CA -0.470 61.704 62.100 0.123 0.000 0.941 211 T CB 0.482 69.423 68.868 0.121 0.000 1.026 211 T HN 0.066 nan 8.240 nan 0.000 0.533 212 N N 1.612 120.380 118.700 0.114 0.000 2.419 212 N HA 0.426 5.166 4.740 0.000 0.000 0.264 212 N C -1.019 174.593 175.510 0.170 0.000 1.031 212 N CA -0.592 52.536 53.050 0.130 0.000 0.951 212 N CB 0.427 38.975 38.487 0.101 0.000 1.101 212 N HN 0.322 nan 8.380 nan 0.000 0.488 213 L N 2.815 124.143 121.223 0.175 0.000 2.325 213 L HA 0.384 4.724 4.340 0.000 0.000 0.278 213 L C -0.894 176.052 176.870 0.128 0.000 1.023 213 L CA -1.112 53.817 54.840 0.147 0.000 0.811 213 L CB 1.249 43.377 42.059 0.115 0.000 1.249 213 L HN 0.516 nan 8.230 nan 0.000 0.431 214 Y N 3.246 123.491 120.300 -0.091 0.000 2.478 214 Y HA 0.510 5.060 4.550 0.000 0.000 0.329 214 Y C -0.667 175.088 175.900 -0.242 0.000 0.967 214 Y CA -0.865 57.039 58.100 -0.326 0.000 1.255 214 Y CB 0.975 39.278 38.460 -0.262 0.000 1.103 214 Y HN 0.199 nan 8.280 nan 0.000 0.497 215 V N 5.460 125.003 119.914 -0.618 0.000 2.532 215 V HA 0.712 4.832 4.120 0.000 0.000 0.295 215 V C 0.060 175.784 176.094 -0.616 0.000 1.041 215 V CA -0.291 61.739 62.300 -0.451 0.000 0.926 215 V CB 1.562 33.251 31.823 -0.224 0.000 0.992 215 V HN 0.837 nan 8.190 nan 0.000 0.457 216 T N -0.345 113.974 114.554 -0.391 0.000 2.841 216 T HA 0.517 4.867 4.350 0.000 0.000 0.296 216 T C -0.188 174.427 174.700 -0.141 0.000 1.166 216 T CA -0.626 61.285 62.100 -0.314 0.000 1.007 216 T CB 1.737 70.405 68.868 -0.333 0.000 1.253 216 T HN 0.581 nan 8.240 nan 0.000 0.511 217 N N -0.451 118.190 118.700 -0.097 0.000 2.776 217 N HA -0.117 4.623 4.740 0.000 0.000 0.250 217 N C -0.480 175.012 175.510 -0.030 0.000 1.112 217 N CA 0.358 53.379 53.050 -0.049 0.000 0.733 217 N CB -1.820 36.644 38.487 -0.038 0.000 1.097 217 N HN 0.767 nan 8.380 nan 0.000 0.558 218 L N 1.425 122.627 121.223 -0.034 0.000 2.417 218 L HA 0.278 4.618 4.340 0.000 0.000 0.268 218 L C -1.321 175.548 176.870 -0.002 0.000 1.158 218 L CA -1.201 53.637 54.840 -0.003 0.000 0.819 218 L CB 0.382 42.440 42.059 -0.002 0.000 1.112 218 L HN -0.098 nan 8.230 nan 0.000 0.458 219 P HA 0.008 nan 4.420 nan 0.000 0.266 219 P C -0.351 176.952 177.300 0.005 0.000 1.195 219 P CA -0.209 62.895 63.100 0.006 0.000 0.768 219 P CB 0.438 32.144 31.700 0.010 0.000 0.838 220 R N 1.358 121.859 120.500 0.002 0.000 2.339 220 R HA 0.009 4.349 4.340 0.000 0.000 0.199 220 R C 1.009 177.312 176.300 0.005 0.000 1.018 220 R CA 0.845 56.947 56.100 0.002 0.000 1.036 220 R CB -1.187 29.114 30.300 0.001 0.000 0.899 220 R HN 0.557 nan 8.270 nan 0.000 0.473 221 T N -1.288 113.269 114.554 0.006 0.000 3.122 221 T HA 0.180 4.530 4.350 0.000 0.000 0.250 221 T C 0.855 175.562 174.700 0.011 0.000 1.067 221 T CA -0.493 61.611 62.100 0.007 0.000 0.966 221 T CB -0.112 68.760 68.868 0.006 0.000 1.002 221 T HN -0.047 nan 8.240 nan 0.000 0.542 222 I N 4.048 124.626 120.570 0.014 0.000 2.892 222 I HA 0.314 4.484 4.170 0.000 0.000 0.287 222 I C 0.535 176.664 176.117 0.019 0.000 1.205 222 I CA 0.728 62.041 61.300 0.022 0.000 1.409 222 I CB 0.744 38.760 38.000 0.028 0.000 1.367 222 I HN 0.414 nan 8.210 nan 0.000 0.597 223 T N 0.755 115.324 114.554 0.024 0.000 2.883 223 T HA 0.398 4.748 4.350 0.000 0.000 0.296 223 T C 0.417 175.132 174.700 0.025 0.000 1.117 223 T CA -0.597 61.514 62.100 0.019 0.000 1.006 223 T CB 1.125 70.002 68.868 0.015 0.000 1.191 223 T HN 0.565 nan 8.240 nan 0.000 0.508 224 D N 0.153 120.563 120.400 0.016 0.000 2.182 224 D HA -0.089 4.551 4.640 0.000 0.000 0.201 224 D C 1.445 177.760 176.300 0.025 0.000 0.986 224 D CA 1.224 55.234 54.000 0.016 0.000 0.847 224 D CB 0.119 40.923 40.800 0.006 0.000 0.942 224 D HN 0.587 nan 8.370 nan 0.000 0.467 225 D N -0.353 120.061 120.400 0.023 0.000 2.234 225 D HA -0.080 4.560 4.640 0.000 0.000 0.205 225 D C 1.820 178.141 176.300 0.034 0.000 0.962 225 D CA 0.512 54.526 54.000 0.024 0.000 0.855 225 D CB 0.176 40.986 40.800 0.016 0.000 0.951 225 D HN 0.317 nan 8.370 nan 0.000 0.500 226 Q N 0.285 120.110 119.800 0.040 0.000 2.062 226 Q HA -0.030 4.310 4.340 0.000 0.000 0.196 226 Q C 2.532 178.586 176.000 0.090 0.000 0.967 226 Q CA 0.281 56.113 55.803 0.049 0.000 0.832 226 Q CB 0.134 28.898 28.738 0.043 0.000 0.899 226 Q HN 0.262 nan 8.270 nan 0.000 0.442 227 L N 0.923 122.217 121.223 0.118 0.000 1.997 227 L HA -0.296 4.044 4.340 0.000 0.000 0.216 227 L C 1.821 178.821 176.870 0.216 0.000 1.074 227 L CA 1.802 56.772 54.840 0.217 0.000 0.763 227 L CB -0.527 41.601 42.059 0.116 0.000 0.890 227 L HN 0.289 nan 8.230 nan 0.000 0.434 228 D N -1.013 119.453 120.400 0.111 0.000 2.158 228 D HA -0.169 4.471 4.640 0.000 0.000 0.197 228 D C 2.060 178.407 176.300 0.078 0.000 0.995 228 D CA 1.670 55.721 54.000 0.086 0.000 0.846 228 D CB -0.032 40.795 40.800 0.045 0.000 0.941 228 D HN 0.300 nan 8.370 nan 0.000 0.456 229 T N 0.094 114.682 114.554 0.056 0.000 2.732 229 T HA -0.037 4.313 4.350 0.000 0.000 0.261 229 T C 2.144 176.838 174.700 -0.009 0.000 1.040 229 T CA 0.679 62.788 62.100 0.014 0.000 1.145 229 T CB -0.201 68.670 68.868 0.005 0.000 0.866 229 T HN 0.137 nan 8.240 nan 0.000 0.427 230 I N 0.025 120.601 120.570 0.009 0.000 2.113 230 I HA -0.106 4.064 4.170 0.000 0.000 0.238 230 I C 1.954 177.992 176.117 -0.132 0.000 1.070 230 I CA 1.646 62.888 61.300 -0.096 0.000 1.332 230 I CB -0.437 37.466 38.000 -0.162 0.000 1.044 230 I HN 0.142 nan 8.210 nan 0.000 0.402 231 F N 0.720 120.753 119.950 0.137 0.000 2.615 231 F HA 0.113 4.640 4.527 0.000 0.000 0.297 231 F C 2.354 178.302 175.800 0.245 0.000 1.124 231 F CA 0.668 58.828 58.000 0.266 0.000 1.451 231 F CB -0.545 38.542 39.000 0.145 0.000 1.103 231 F HN -0.010 nan 8.300 nan 0.000 0.569 232 G N 0.375 109.308 108.800 0.223 0.000 2.848 232 G HA2 -0.104 3.856 3.960 0.000 0.000 0.208 232 G HA3 -0.104 3.856 3.960 0.000 0.000 0.208 232 G C 1.558 176.481 174.900 0.039 0.000 1.152 232 G CA 0.122 45.312 45.100 0.149 0.000 0.789 232 G HN 0.375 nan 8.290 nan 0.000 0.531 233 K N -0.515 119.789 120.400 -0.160 0.000 2.262 233 K HA 0.069 4.389 4.320 0.000 0.000 0.200 233 K C 1.346 177.732 176.600 -0.355 0.000 1.049 233 K CA 0.303 56.387 56.287 -0.339 0.000 0.979 233 K CB -0.192 31.965 32.500 -0.573 0.000 0.773 233 K HN 0.276 nan 8.250 nan 0.000 0.474 234 Y N 1.846 122.206 120.300 0.100 0.000 2.561 234 Y HA 0.169 4.719 4.550 0.000 0.000 0.291 234 Y C 1.353 177.241 175.900 -0.020 0.000 1.141 234 Y CA 0.418 58.526 58.100 0.014 0.000 1.303 234 Y CB 0.297 38.732 38.460 -0.041 0.000 1.015 234 Y HN 0.317 nan 8.280 nan 0.000 0.547 235 G N -1.255 107.687 108.800 0.237 0.000 2.323 235 G HA2 0.278 4.238 3.960 0.000 0.000 0.291 235 G HA3 0.278 4.238 3.960 0.000 0.000 0.291 235 G C -1.499 173.609 174.900 0.347 0.000 1.278 235 G CA -0.538 44.703 45.100 0.234 0.000 0.860 235 G HN 0.011 nan 8.290 nan 0.000 0.504 236 S N -0.370 115.514 115.700 0.308 0.000 2.422 236 S HA 0.643 5.113 4.470 0.000 0.000 0.308 236 S C 0.029 174.739 174.600 0.185 0.000 1.097 236 S CA -0.551 57.772 58.200 0.205 0.000 1.099 236 S CB 0.364 63.640 63.200 0.127 0.000 0.976 236 S HN 0.595 nan 8.310 nan 0.000 0.471 237 I N 4.902 125.498 120.570 0.044 0.000 2.634 237 I HA 0.123 4.293 4.170 0.000 0.000 0.284 237 I C 1.021 177.117 176.117 -0.035 0.000 1.124 237 I CA 0.296 61.524 61.300 -0.121 0.000 1.417 237 I CB 1.386 39.288 38.000 -0.163 0.000 1.396 237 I HN 0.604 nan 8.210 nan 0.000 0.571 238 V N 4.230 124.118 119.914 -0.043 0.000 3.523 238 V HA 0.200 4.320 4.120 0.000 0.000 0.255 238 V C 0.141 176.228 176.094 -0.012 0.000 1.226 238 V CA 0.522 62.820 62.300 -0.003 0.000 1.092 238 V CB 0.183 32.015 31.823 0.015 0.000 0.817 238 V HN 0.820 nan 8.190 nan 0.000 0.458 239 Q N 1.440 121.217 119.800 -0.040 0.000 2.503 239 Q HA 0.306 4.646 4.340 0.000 0.000 0.268 239 Q C -1.951 174.018 176.000 -0.051 0.000 0.982 239 Q CA -0.560 55.231 55.803 -0.020 0.000 0.907 239 Q CB 2.477 31.221 28.738 0.010 0.000 1.467 239 Q HN 0.478 nan 8.270 nan 0.000 0.394 240 K N 2.335 122.713 120.400 -0.037 0.000 2.502 240 K HA 0.623 4.943 4.320 0.000 0.000 0.257 240 K C -1.693 174.902 176.600 -0.009 0.000 0.938 240 K CA -0.729 55.527 56.287 -0.051 0.000 0.819 240 K CB 2.197 34.642 32.500 -0.091 0.000 1.333 240 K HN 0.622 nan 8.250 nan 0.000 0.434 241 N N 3.902 122.617 118.700 0.026 0.000 2.478 241 N HA 0.277 5.017 4.740 0.000 0.000 0.291 241 N C -1.237 174.311 175.510 0.063 0.000 1.090 241 N CA -0.660 52.418 53.050 0.048 0.000 0.911 241 N CB 1.362 39.894 38.487 0.075 0.000 1.546 241 N HN 0.572 nan 8.380 nan 0.000 0.500 242 I N 4.647 125.233 120.570 0.028 0.000 2.291 242 I HA 0.213 4.383 4.170 0.000 0.000 0.292 242 I C 0.462 176.601 176.117 0.036 0.000 1.064 242 I CA -0.570 60.742 61.300 0.020 0.000 1.269 242 I CB 0.890 38.893 38.000 0.006 0.000 1.418 242 I HN 0.408 nan 8.210 nan 0.000 0.485 243 L N 7.185 128.443 121.223 0.058 0.000 2.462 243 L HA 0.226 4.566 4.340 0.000 0.000 0.272 243 L C 0.458 177.350 176.870 0.036 0.000 1.166 243 L CA 0.308 55.188 54.840 0.067 0.000 0.880 243 L CB 0.089 42.208 42.059 0.100 0.000 1.142 243 L HN 0.612 nan 8.230 nan 0.000 0.473 244 R N 1.476 121.993 120.500 0.029 0.000 2.778 244 R HA 0.253 4.593 4.340 0.000 0.000 0.277 244 R C -0.508 175.804 176.300 0.019 0.000 0.977 244 R CA -0.925 55.186 56.100 0.018 0.000 0.950 244 R CB 1.876 32.182 30.300 0.010 0.000 1.165 244 R HN 0.530 nan 8.270 nan 0.000 0.474 245 D N 1.571 121.980 120.400 0.015 0.000 2.425 245 D HA -0.018 4.622 4.640 0.000 0.000 0.247 245 D C 0.159 176.466 176.300 0.012 0.000 1.147 245 D CA 0.326 54.335 54.000 0.015 0.000 0.879 245 D CB 1.112 41.919 40.800 0.012 0.000 1.179 245 D HN 0.372 nan 8.370 nan 0.000 0.456 246 K N 2.721 123.129 120.400 0.013 0.000 2.097 246 K HA -0.152 4.168 4.320 0.000 0.000 0.206 246 K C 1.604 178.208 176.600 0.007 0.000 1.049 246 K CA 0.807 57.099 56.287 0.009 0.000 0.933 246 K CB 0.056 32.562 32.500 0.010 0.000 0.717 246 K HN 0.302 nan 8.250 nan 0.000 0.442 247 L N 0.439 121.667 121.223 0.007 0.000 2.004 247 L HA -0.109 4.231 4.340 0.000 0.000 0.205 247 L C 2.209 179.082 176.870 0.005 0.000 1.089 247 L CA 1.936 56.779 54.840 0.006 0.000 0.756 247 L CB -1.013 41.050 42.059 0.007 0.000 0.900 247 L HN 0.203 nan 8.230 nan 0.000 0.440 248 T N -1.403 113.155 114.554 0.006 0.000 2.788 248 T HA 0.027 4.377 4.350 0.000 0.000 0.268 248 T C 1.487 176.189 174.700 0.004 0.000 1.044 248 T CA 1.133 63.236 62.100 0.005 0.000 1.139 248 T CB -0.710 68.161 68.868 0.005 0.000 0.867 248 T HN 0.565 nan 8.240 nan 0.000 0.454 249 G N 1.674 110.476 108.800 0.005 0.000 2.176 249 G HA2 -0.260 3.700 3.960 0.000 0.000 0.253 249 G HA3 -0.260 3.700 3.960 0.000 0.000 0.253 249 G C 0.206 175.109 174.900 0.004 0.000 0.979 249 G CA -0.144 44.958 45.100 0.004 0.000 0.641 249 G HN 0.555 nan 8.290 nan 0.000 0.530 250 R N 0.719 121.222 120.500 0.005 0.000 2.539 250 R HA 0.399 4.739 4.340 0.000 0.000 0.275 250 R C -2.464 173.840 176.300 0.007 0.000 1.077 250 R CA -1.596 54.507 56.100 0.005 0.000 1.097 250 R CB 0.395 30.698 30.300 0.005 0.000 1.018 250 R HN 0.101 nan 8.270 nan 0.000 0.483 251 P HA 0.071 nan 4.420 nan 0.000 0.268 251 P C -0.137 177.166 177.300 0.004 0.000 1.205 251 P CA 0.081 63.184 63.100 0.005 0.000 0.771 251 P CB 0.578 32.281 31.700 0.004 0.000 0.858 252 R N 1.994 122.497 120.500 0.005 0.000 2.297 252 R HA 0.196 4.536 4.340 0.000 0.000 0.197 252 R C 1.347 177.641 176.300 -0.010 0.000 0.943 252 R CA 0.676 56.778 56.100 0.004 0.000 1.038 252 R CB -0.172 30.138 30.300 0.016 0.000 0.957 252 R HN 0.831 nan 8.270 nan 0.000 0.484 253 G N 0.223 109.011 108.800 -0.021 0.000 2.195 253 G HA2 -0.245 3.716 3.960 0.000 0.000 0.224 253 G HA3 -0.245 3.716 3.960 0.000 0.000 0.224 253 G C 0.212 175.061 174.900 -0.085 0.000 0.990 253 G CA 0.022 45.098 45.100 -0.039 0.000 0.639 253 G HN 0.110 nan 8.290 nan 0.000 0.514 254 V N 0.130 119.988 119.914 -0.094 0.000 3.096 254 V HA 0.991 5.111 4.120 0.000 0.000 0.319 254 V C 0.595 176.589 176.094 -0.167 0.000 1.082 254 V CA -0.075 62.109 62.300 -0.194 0.000 1.022 254 V CB 1.449 33.194 31.823 -0.130 0.000 1.103 254 V HN 1.920 nan 8.190 nan 0.000 0.455 255 A N 0.870 123.513 122.820 -0.295 0.000 2.581 255 A HA 0.740 5.060 4.320 0.000 0.000 0.294 255 A C -1.779 175.629 177.584 -0.293 0.000 1.035 255 A CA -0.470 51.462 52.037 -0.176 0.000 0.684 255 A CB 0.875 19.784 19.000 -0.152 0.000 1.282 255 A HN 0.547 nan 8.150 nan 0.000 0.417 256 F N 0.633 120.538 119.950 -0.074 0.000 2.507 256 F HA 0.641 5.168 4.527 0.000 0.000 0.325 256 F C -0.020 175.684 175.800 -0.160 0.000 1.116 256 F CA -0.516 57.456 58.000 -0.047 0.000 0.930 256 F CB 2.547 41.566 39.000 0.032 0.000 1.146 256 F HN 0.375 nan 8.300 nan 0.000 0.447 257 V N 3.792 123.670 119.914 -0.059 0.000 2.531 257 V HA 0.539 4.659 4.120 0.000 0.000 0.301 257 V C -0.687 175.322 176.094 -0.142 0.000 1.034 257 V CA -0.929 61.221 62.300 -0.249 0.000 0.865 257 V CB 1.997 33.450 31.823 -0.616 0.000 0.995 257 V HN 0.702 nan 8.190 nan 0.000 0.424 258 R N 3.624 124.036 120.500 -0.146 0.000 2.360 258 R HA 0.569 4.909 4.340 0.000 0.000 0.318 258 R C -1.460 174.784 176.300 -0.093 0.000 0.950 258 R CA -0.408 55.663 56.100 -0.047 0.000 0.837 258 R CB 1.012 31.306 30.300 -0.011 0.000 1.165 258 R HN 0.626 nan 8.270 nan 0.000 0.458 259 Y N 1.702 122.028 120.300 0.044 0.000 2.344 259 Y HA 0.145 4.695 4.550 0.000 0.000 0.330 259 Y C 1.644 177.570 175.900 0.043 0.000 1.330 259 Y CA -0.093 58.042 58.100 0.058 0.000 1.479 259 Y CB 0.830 39.338 38.460 0.080 0.000 1.428 259 Y HN 0.677 nan 8.280 nan 0.000 0.544 260 N N -0.202 118.652 118.700 0.258 0.000 2.220 260 N HA -0.043 4.697 4.740 0.000 0.000 0.182 260 N C -0.387 175.191 175.510 0.114 0.000 1.023 260 N CA 0.662 53.798 53.050 0.144 0.000 0.856 260 N CB 0.158 38.716 38.487 0.119 0.000 0.997 260 N HN 0.383 nan 8.380 nan 0.000 0.429 261 K N 0.360 120.827 120.400 0.112 0.000 2.156 261 K HA 0.221 4.541 4.320 0.000 0.000 0.250 261 K C 0.493 177.121 176.600 0.046 0.000 0.955 261 K CA -0.553 55.771 56.287 0.063 0.000 0.855 261 K CB 1.740 34.264 32.500 0.040 0.000 1.101 261 K HN -0.051 nan 8.250 nan 0.000 0.434 262 R N 1.163 121.680 120.500 0.029 0.000 2.193 262 R HA -0.162 4.178 4.340 0.000 0.000 0.229 262 R C 0.281 176.573 176.300 -0.014 0.000 1.110 262 R CA 1.822 57.931 56.100 0.016 0.000 0.988 262 R CB 0.230 30.539 30.300 0.014 0.000 0.871 262 R HN 0.646 nan 8.270 nan 0.000 0.458 263 E N -0.031 120.155 120.200 -0.024 0.000 2.216 263 E HA -0.106 4.244 4.350 0.000 0.000 0.192 263 E C 1.536 178.080 176.600 -0.094 0.000 0.988 263 E CA 1.040 57.414 56.400 -0.043 0.000 0.834 263 E CB 0.105 29.791 29.700 -0.024 0.000 0.772 263 E HN 0.497 nan 8.360 nan 0.000 0.479 264 E N 1.141 121.258 120.200 -0.137 0.000 2.072 264 E HA -0.094 4.256 4.350 0.000 0.000 0.190 264 E C 2.166 178.434 176.600 -0.554 0.000 0.982 264 E CA 0.870 57.081 56.400 -0.314 0.000 0.803 264 E CB -0.146 29.371 29.700 -0.304 0.000 0.755 264 E HN 0.280 nan 8.360 nan 0.000 0.453 265 A N 1.209 123.796 122.820 -0.389 0.000 1.902 265 A HA -0.272 4.048 4.320 0.000 0.000 0.217 265 A C 2.165 179.671 177.584 -0.129 0.000 1.181 265 A CA 1.631 53.544 52.037 -0.208 0.000 0.623 265 A CB -0.464 18.570 19.000 0.057 0.000 0.818 265 A HN 0.088 nan 8.150 nan 0.000 0.443 266 Q N -0.562 119.177 119.800 -0.102 0.000 2.084 266 Q HA -0.178 4.162 4.340 0.000 0.000 0.202 266 Q C 2.001 177.928 176.000 -0.121 0.000 0.978 266 Q CA 2.100 57.857 55.803 -0.077 0.000 0.844 266 Q CB -0.273 28.433 28.738 -0.053 0.000 0.898 266 Q HN 0.689 nan 8.270 nan 0.000 0.426 267 E N -0.504 119.602 120.200 -0.158 0.000 2.031 267 E HA -0.127 4.223 4.350 0.000 0.000 0.193 267 E C 1.733 178.111 176.600 -0.370 0.000 0.994 267 E CA 1.399 57.682 56.400 -0.194 0.000 0.800 267 E CB -0.508 29.126 29.700 -0.110 0.000 0.752 267 E HN 0.382 nan 8.360 nan 0.000 0.447 268 A N 0.710 123.304 122.820 -0.377 0.000 1.892 268 A HA -0.243 4.077 4.320 0.000 0.000 0.218 268 A C 2.353 179.774 177.584 -0.272 0.000 1.188 268 A CA 1.914 53.715 52.037 -0.393 0.000 0.631 268 A CB -0.953 18.068 19.000 0.035 0.000 0.822 268 A HN 0.355 nan 8.150 nan 0.000 0.447 269 I N 0.517 121.016 120.570 -0.118 0.000 2.127 269 I HA -0.296 3.874 4.170 0.000 0.000 0.241 269 I C 2.886 178.935 176.117 -0.113 0.000 1.075 269 I CA 1.950 63.215 61.300 -0.058 0.000 1.334 269 I CB -0.441 37.547 38.000 -0.019 0.000 1.040 269 I HN 0.545 nan 8.210 nan 0.000 0.405 270 S N 0.888 116.502 115.700 -0.143 0.000 2.453 270 S HA 0.005 4.475 4.470 0.000 0.000 0.231 270 S C 2.008 176.505 174.600 -0.171 0.000 1.005 270 S CA 0.676 58.800 58.200 -0.127 0.000 0.949 270 S CB -0.227 62.912 63.200 -0.101 0.000 0.774 270 S HN 0.412 nan 8.310 nan 0.000 0.510 271 A N 1.199 123.833 122.820 -0.309 0.000 1.975 271 A HA 0.457 4.777 4.320 0.000 0.000 0.215 271 A C 2.065 179.496 177.584 -0.256 0.000 1.170 271 A CA 0.630 52.461 52.037 -0.344 0.000 0.656 271 A CB -0.333 18.218 19.000 -0.749 0.000 0.821 271 A HN 0.525 nan 8.150 nan 0.000 0.449 272 L N -0.920 120.145 121.223 -0.264 0.000 2.575 272 L HA 0.156 4.496 4.340 0.000 0.000 0.228 272 L C 0.612 177.435 176.870 -0.079 0.000 1.075 272 L CA -0.342 54.400 54.840 -0.164 0.000 0.867 272 L CB -0.189 41.736 42.059 -0.222 0.000 1.097 272 L HN 0.221 nan 8.230 nan 0.000 0.485 273 N N 1.443 120.106 118.700 -0.061 0.000 2.412 273 N HA -0.126 4.614 4.740 0.000 0.000 0.254 273 N C 0.584 176.077 175.510 -0.029 0.000 1.232 273 N CA 0.738 53.772 53.050 -0.026 0.000 0.880 273 N CB 0.204 38.678 38.487 -0.021 0.000 1.076 273 N HN 0.072 nan 8.380 nan 0.000 0.458 274 N N -0.459 118.230 118.700 -0.018 0.000 2.713 274 N HA -0.212 4.528 4.740 0.000 0.000 0.251 274 N C -0.809 174.689 175.510 -0.020 0.000 1.117 274 N CA 1.296 54.336 53.050 -0.017 0.000 0.770 274 N CB -1.056 37.422 38.487 -0.015 0.000 1.137 274 N HN 0.402 nan 8.380 nan 0.000 0.566 275 V N -1.592 118.306 119.914 -0.026 0.000 2.769 275 V HA 0.757 4.877 4.120 0.000 0.000 0.312 275 V C 0.503 176.583 176.094 -0.023 0.000 1.058 275 V CA -1.154 61.131 62.300 -0.026 0.000 0.952 275 V CB 1.628 33.431 31.823 -0.033 0.000 1.019 275 V HN 0.087 nan 8.190 nan 0.000 0.445 276 I N 5.619 126.178 120.570 -0.018 0.000 2.396 276 I HA 0.436 4.606 4.170 0.000 0.000 0.289 276 I C -1.831 174.275 176.117 -0.018 0.000 1.056 276 I CA -1.587 59.704 61.300 -0.015 0.000 1.365 276 I CB 0.304 38.298 38.000 -0.011 0.000 1.407 276 I HN 0.591 nan 8.210 nan 0.000 0.509 277 P HA 0.194 nan 4.420 nan 0.000 0.276 277 P C -0.545 176.747 177.300 -0.013 0.000 1.252 277 P CA -0.509 62.577 63.100 -0.022 0.000 0.802 277 P CB 0.682 32.373 31.700 -0.015 0.000 1.035 278 E N -0.083 120.109 120.200 -0.014 0.000 2.360 278 E HA 0.374 4.724 4.350 0.000 0.000 0.269 278 E C 1.396 177.994 176.600 -0.003 0.000 1.022 278 E CA 0.995 57.390 56.400 -0.009 0.000 0.887 278 E CB -0.367 29.326 29.700 -0.011 0.000 0.990 278 E HN 0.775 nan 8.360 nan 0.000 0.426 279 G N 1.842 110.641 108.800 -0.002 0.000 2.195 279 G HA2 -0.179 3.781 3.960 0.000 0.000 0.246 279 G HA3 -0.179 3.781 3.960 0.000 0.000 0.246 279 G C 0.572 175.472 174.900 0.001 0.000 0.984 279 G CA -0.030 45.071 45.100 0.001 0.000 0.633 279 G HN 0.826 nan 8.290 nan 0.000 0.525 280 G N -0.980 107.820 108.800 -0.000 0.000 2.600 280 G HA2 0.706 4.666 3.960 0.000 0.000 0.303 280 G HA3 0.706 4.666 3.960 0.000 0.000 0.303 280 G C 0.481 175.379 174.900 -0.003 0.000 1.253 280 G CA 0.717 45.816 45.100 -0.001 0.000 0.974 280 G HN 1.204 nan 8.290 nan 0.000 0.483 281 S N -1.305 114.393 115.700 -0.003 0.000 2.846 281 S HA 0.333 4.803 4.470 0.000 0.000 0.249 281 S C 0.187 174.784 174.600 -0.005 0.000 1.028 281 S CA -0.270 57.928 58.200 -0.004 0.000 1.043 281 S CB 0.431 63.630 63.200 -0.003 0.000 0.990 281 S HN 0.549 nan 8.310 nan 0.000 0.564 282 Q N 1.665 121.462 119.800 -0.005 0.000 2.347 282 Q HA 0.455 4.795 4.340 0.000 0.000 0.271 282 Q C -3.193 172.802 176.000 -0.008 0.000 1.064 282 Q CA -2.461 53.338 55.803 -0.007 0.000 0.800 282 Q CB 2.534 31.267 28.738 -0.007 0.000 1.304 282 Q HN 0.066 nan 8.270 nan 0.000 0.438 283 P HA 0.088 nan 4.420 nan 0.000 0.271 283 P C -0.463 176.831 177.300 -0.012 0.000 1.226 283 P CA 0.074 63.167 63.100 -0.011 0.000 0.765 283 P CB 0.487 32.181 31.700 -0.011 0.000 0.835 284 L N 1.861 123.078 121.223 -0.010 0.000 2.479 284 L HA 0.183 4.523 4.340 0.000 0.000 0.270 284 L C 0.976 177.842 176.870 -0.006 0.000 1.236 284 L CA 0.613 55.452 54.840 -0.001 0.000 0.823 284 L CB 0.252 42.321 42.059 0.017 0.000 1.098 284 L HN 0.375 nan 8.230 nan 0.000 0.500 285 S N 0.738 116.430 115.700 -0.013 0.000 2.707 285 S HA 0.596 5.066 4.470 0.000 0.000 0.303 285 S C -0.998 173.594 174.600 -0.014 0.000 1.132 285 S CA -0.548 57.640 58.200 -0.020 0.000 1.046 285 S CB 1.102 64.275 63.200 -0.045 0.000 1.004 285 S HN 0.248 nan 8.310 nan 0.000 0.483 286 V N 6.963 126.891 119.914 0.023 0.000 2.443 286 V HA 0.671 4.791 4.120 0.000 0.000 0.293 286 V C -0.276 175.853 176.094 0.058 0.000 1.021 286 V CA -0.731 61.605 62.300 0.060 0.000 0.848 286 V CB 1.514 33.419 31.823 0.136 0.000 0.998 286 V HN 0.914 nan 8.190 nan 0.000 0.424 287 R N 3.861 124.405 120.500 0.074 0.000 2.817 287 R HA 0.658 4.998 4.340 0.000 0.000 0.268 287 R C -1.683 174.684 176.300 0.112 0.000 1.027 287 R CA -1.108 55.044 56.100 0.086 0.000 0.928 287 R CB 1.288 31.642 30.300 0.089 0.000 1.228 287 R HN 0.334 nan 8.270 nan 0.000 0.469 288 L N 1.692 122.971 121.223 0.093 0.000 2.456 288 L HA 0.261 4.601 4.340 0.000 0.000 0.272 288 L C 0.844 177.780 176.870 0.111 0.000 1.189 288 L CA 0.365 55.264 54.840 0.097 0.000 0.846 288 L CB 0.615 42.714 42.059 0.066 0.000 1.111 288 L HN 0.934 nan 8.230 nan 0.000 0.475 289 A N 0.000 122.900 122.820 0.133 0.000 2.254 289 A HA 0.000 4.320 4.320 0.000 0.000 0.244 289 A CA 0.000 52.114 52.037 0.128 0.000 0.836 289 A CB 0.000 19.138 19.000 0.231 0.000 0.831 289 A HN 0.000 nan 8.150 nan 0.000 0.486