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 3is5_1_B DATA FIRST_RESID 125 DATA SEQUENCE LYFQGTIDDL FIFKRKLGSG AFGDVHLVEE RSSGLERVIK TINKDRSQVP DATA SEQUENCE MEQIEAEIEV LKSLDHPNII KIFEVFEDYH NMYIVMETCE GGELLERIVS DATA SEQUENCE AQARGKALSE GYVAELMKQM MNALAYFHSQ HVVHKDLKPE NILFQDTSPH DATA SEQUENCE SPIKIIDFGL AELFKXXXXX XXXAGTALYM APEVFKRDVT FKCDIWSAGV DATA SEQUENCE VMYFLLTGCL PFTGTSLEEV QQKATYKEPN YAXXXXPLTP QAVDLLKQML DATA SEQUENCE TKDPERRPSA AQVLHHEWFK QA 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 125 L HA 0.000 nan 4.340 nan 0.000 0.249 125 L C 0.000 176.960 176.870 0.150 0.000 1.165 125 L CA 0.000 54.904 54.840 0.106 0.000 0.813 125 L CB 0.000 42.124 42.059 0.108 0.000 0.961 126 Y N 2.889 123.274 120.300 0.142 0.000 2.409 126 Y HA 0.701 5.250 4.550 -0.001 0.000 0.339 126 Y C -1.239 174.785 175.900 0.208 0.000 1.033 126 Y CA -0.929 57.272 58.100 0.167 0.000 1.094 126 Y CB 1.878 40.398 38.460 0.101 0.000 1.210 126 Y HN 0.501 nan 8.280 nan 0.000 0.456 127 F N 3.192 123.194 119.950 0.087 0.000 2.397 127 F HA 0.509 5.036 4.527 -0.001 0.000 0.331 127 F C 1.209 177.018 175.800 0.016 0.000 1.090 127 F CA -0.495 57.532 58.000 0.044 0.000 1.065 127 F CB 1.603 40.610 39.000 0.011 0.000 1.184 127 F HN 0.907 nan 8.300 nan 0.000 0.499 128 Q N 4.238 123.447 119.800 -0.985 0.000 1.975 128 Q HA 0.086 4.425 4.340 -0.001 0.000 0.205 128 Q C 1.454 177.088 176.000 -0.611 0.000 0.990 128 Q CA 1.877 57.256 55.803 -0.707 0.000 0.845 128 Q CB -1.598 26.765 28.738 -0.626 0.000 0.913 128 Q HN 1.019 nan 8.270 nan 0.000 0.420 129 G N -0.330 107.918 108.800 -0.920 0.000 2.735 129 G HA2 0.422 4.381 3.960 -0.001 0.000 0.192 129 G HA3 0.422 4.381 3.960 -0.001 0.000 0.192 129 G C 0.674 175.675 174.900 0.168 0.000 1.547 129 G CA 0.910 45.887 45.100 -0.204 0.000 1.080 129 G HN 1.058 nan 8.290 nan 0.000 0.569 130 T N -3.207 111.514 114.554 0.278 0.000 2.841 130 T HA 0.439 4.789 4.350 -0.001 0.000 0.276 130 T C 1.409 176.181 174.700 0.120 0.000 1.003 130 T CA -0.691 61.536 62.100 0.211 0.000 0.995 130 T CB 1.287 70.225 68.868 0.117 0.000 1.260 130 T HN 0.139 nan 8.240 nan 0.000 0.581 131 I N 0.684 121.246 120.570 -0.013 0.000 2.454 131 I HA -0.112 4.057 4.170 -0.001 0.000 0.254 131 I C 1.146 177.274 176.117 0.018 0.000 1.156 131 I CA 1.579 62.789 61.300 -0.151 0.000 1.433 131 I CB -0.698 37.044 38.000 -0.431 0.000 1.082 131 I HN 0.633 nan 8.210 nan 0.000 0.432 132 D N 0.390 120.832 120.400 0.070 0.000 2.347 132 D HA -0.108 4.531 4.640 -0.001 0.000 0.215 132 D C 1.295 177.631 176.300 0.060 0.000 0.976 132 D CA 0.543 54.619 54.000 0.127 0.000 0.884 132 D CB 0.087 40.931 40.800 0.073 0.000 0.915 132 D HN 0.408 nan 8.370 nan 0.000 0.526 133 D N 0.596 121.023 120.400 0.045 0.000 2.289 133 D HA -0.019 4.620 4.640 -0.001 0.000 0.207 133 D C 2.235 178.492 176.300 -0.072 0.000 0.966 133 D CA 0.398 54.437 54.000 0.065 0.000 0.868 133 D CB 0.503 41.446 40.800 0.239 0.000 0.943 133 D HN 0.365 nan 8.370 nan 0.000 0.514 134 L N -3.917 117.108 121.223 -0.329 0.000 2.609 134 L HA 0.371 4.710 4.340 -0.001 0.000 0.230 134 L C 0.002 176.358 176.870 -0.857 0.000 1.087 134 L CA -0.080 54.352 54.840 -0.680 0.000 0.874 134 L CB 0.108 41.486 42.059 -1.135 0.000 1.114 134 L HN -0.311 nan 8.230 nan 0.000 0.488 135 F N 1.061 120.872 119.950 -0.233 0.000 2.540 135 F HA 0.565 5.092 4.527 -0.001 0.000 0.317 135 F C -0.190 175.503 175.800 -0.177 0.000 1.104 135 F CA -0.920 56.914 58.000 -0.277 0.000 0.913 135 F CB 2.101 40.801 39.000 -0.500 0.000 1.170 135 F HN -0.258 nan 8.300 nan 0.000 0.450 136 I N 3.540 124.127 120.570 0.027 0.000 2.325 136 I HA 0.156 4.325 4.170 -0.001 0.000 0.291 136 I C -0.765 175.333 176.117 -0.030 0.000 1.019 136 I CA -0.351 60.979 61.300 0.050 0.000 1.302 136 I CB 0.461 38.480 38.000 0.032 0.000 1.401 136 I HN 0.396 nan 8.210 nan 0.000 0.485 137 F N 7.012 126.949 119.950 -0.021 0.000 2.434 137 F HA 0.215 4.741 4.527 -0.001 0.000 0.358 137 F C 1.336 177.125 175.800 -0.018 0.000 1.136 137 F CA -0.046 57.913 58.000 -0.069 0.000 1.157 137 F CB 0.389 39.259 39.000 -0.217 0.000 1.167 137 F HN 0.438 nan 8.300 nan 0.000 0.539 138 K N 1.850 122.316 120.400 0.111 0.000 2.067 138 K HA 0.115 4.434 4.320 -0.001 0.000 0.203 138 K C 0.702 177.378 176.600 0.127 0.000 1.048 138 K CA 0.638 56.982 56.287 0.095 0.000 0.954 138 K CB 0.393 32.924 32.500 0.052 0.000 0.737 138 K HN 0.415 nan 8.250 nan 0.000 0.444 139 R N 0.890 121.494 120.500 0.175 0.000 2.566 139 R HA 0.156 4.495 4.340 -0.001 0.000 0.271 139 R C -1.823 174.620 176.300 0.238 0.000 1.071 139 R CA -0.587 55.613 56.100 0.166 0.000 0.915 139 R CB 1.584 31.938 30.300 0.090 0.000 1.228 139 R HN -0.149 nan 8.270 nan 0.000 0.449 140 K N 4.758 125.266 120.400 0.180 0.000 2.285 140 K HA 0.200 4.519 4.320 -0.001 0.000 0.286 140 K C 0.452 177.005 176.600 -0.079 0.000 1.072 140 K CA -0.153 56.108 56.287 -0.042 0.000 0.913 140 K CB 0.751 33.231 32.500 -0.035 0.000 1.067 140 K HN 0.591 nan 8.250 nan 0.000 0.479 141 L N 2.718 123.862 121.223 -0.133 0.000 2.354 141 L HA 0.286 4.626 4.340 -0.001 0.000 0.212 141 L C 1.125 177.942 176.870 -0.088 0.000 1.091 141 L CA 0.278 55.074 54.840 -0.074 0.000 0.828 141 L CB 0.285 42.315 42.059 -0.049 0.000 0.973 141 L HN 0.876 nan 8.230 nan 0.000 0.461 142 G N -1.550 107.166 108.800 -0.141 0.000 2.428 142 G HA2 0.421 4.381 3.960 -0.001 0.000 0.304 142 G HA3 0.421 4.381 3.960 -0.001 0.000 0.304 142 G C -1.746 173.062 174.900 -0.153 0.000 1.303 142 G CA -0.230 44.797 45.100 -0.121 0.000 0.825 142 G HN -0.214 nan 8.290 nan 0.000 0.484 143 S N -1.693 113.928 115.700 -0.131 0.000 2.546 143 S HA 0.789 5.259 4.470 -0.001 0.000 0.272 143 S C 0.085 174.586 174.600 -0.165 0.000 1.140 143 S CA 0.342 58.459 58.200 -0.139 0.000 0.920 143 S CB 1.318 64.457 63.200 -0.102 0.000 1.083 143 S HN 1.717 nan 8.310 nan 0.000 0.476 144 G N 1.066 109.729 108.800 -0.228 0.000 3.108 144 G HA2 0.670 4.629 3.960 -0.001 0.000 0.268 144 G HA3 0.670 4.629 3.960 -0.001 0.000 0.268 144 G C 0.785 175.489 174.900 -0.327 0.000 1.361 144 G CA -0.065 44.835 45.100 -0.333 0.000 1.047 144 G HN 0.959 nan 8.290 nan 0.000 0.540 145 A N -1.008 121.559 122.820 -0.421 0.000 2.014 145 A HA 0.246 4.566 4.320 -0.001 0.000 0.218 145 A C 1.106 178.612 177.584 -0.130 0.000 1.163 145 A CA 1.548 53.458 52.037 -0.212 0.000 0.652 145 A CB -0.555 18.405 19.000 -0.066 0.000 0.808 145 A HN 1.076 nan 8.150 nan 0.000 0.449 146 F N -3.478 116.344 119.950 -0.214 0.000 2.810 146 F HA 0.631 5.157 4.527 -0.001 0.000 0.353 146 F C 0.372 176.022 175.800 -0.250 0.000 1.227 146 F CA -0.416 57.412 58.000 -0.288 0.000 1.210 146 F CB 0.035 38.637 39.000 -0.664 0.000 1.039 146 F HN 0.327 nan 8.300 nan 0.000 0.509 147 G N -0.321 108.355 108.800 -0.207 0.000 2.350 147 G HA2 0.291 4.250 3.960 -0.001 0.000 0.276 147 G HA3 0.291 4.250 3.960 -0.001 0.000 0.276 147 G C -2.279 172.538 174.900 -0.139 0.000 1.313 147 G CA -0.743 44.285 45.100 -0.120 0.000 0.903 147 G HN 0.055 nan 8.290 nan 0.000 0.490 148 D N -1.292 119.070 120.400 -0.063 0.000 2.566 148 D HA 0.691 5.330 4.640 -0.001 0.000 0.254 148 D C -0.654 175.606 176.300 -0.067 0.000 1.090 148 D CA -0.282 53.667 54.000 -0.084 0.000 1.034 148 D CB 2.162 42.943 40.800 -0.031 0.000 1.434 148 D HN 0.455 nan 8.370 nan 0.000 0.509 149 V N 1.172 120.980 119.914 -0.176 0.000 2.531 149 V HA 0.373 4.493 4.120 -0.001 0.000 0.301 149 V C -0.623 175.318 176.094 -0.256 0.000 1.034 149 V CA -0.656 61.575 62.300 -0.115 0.000 0.865 149 V CB 1.829 33.596 31.823 -0.093 0.000 0.995 149 V HN 0.463 nan 8.190 nan 0.000 0.424 150 H N 3.424 122.539 119.070 0.075 0.000 2.637 150 H HA 0.493 5.048 4.556 -0.001 0.000 0.363 150 H C -0.821 174.507 175.328 0.001 0.000 1.131 150 H CA -0.762 55.336 56.048 0.083 0.000 1.183 150 H CB 2.839 32.743 29.762 0.238 0.000 1.637 150 H HN 0.541 nan 8.280 nan 0.000 0.531 151 L N 2.810 124.105 121.223 0.120 0.000 2.331 151 L HA 0.321 4.661 4.340 -0.001 0.000 0.278 151 L C -0.808 176.062 176.870 -0.000 0.000 1.106 151 L CA -0.008 54.858 54.840 0.042 0.000 0.824 151 L CB 0.542 42.626 42.059 0.041 0.000 1.142 151 L HN 0.320 nan 8.230 nan 0.000 0.443 152 V N 5.016 124.879 119.914 -0.084 0.000 2.925 152 V HA 0.448 4.567 4.120 -0.001 0.000 0.311 152 V C -0.753 175.293 176.094 -0.079 0.000 1.104 152 V CA -0.722 61.466 62.300 -0.188 0.000 0.954 152 V CB 2.205 33.739 31.823 -0.481 0.000 1.022 152 V HN 0.860 nan 8.190 nan 0.000 0.427 153 E N 3.012 123.189 120.200 -0.038 0.000 2.166 153 E HA 0.359 4.708 4.350 -0.001 0.000 0.275 153 E C -0.620 176.030 176.600 0.084 0.000 0.941 153 E CA -0.492 55.918 56.400 0.017 0.000 0.784 153 E CB 1.431 31.133 29.700 0.003 0.000 1.115 153 E HN 0.742 nan 8.360 nan 0.000 0.399 154 E N 3.888 124.144 120.200 0.093 0.000 2.290 154 E HA 0.056 4.405 4.350 -0.001 0.000 0.277 154 E C 0.799 177.331 176.600 -0.114 0.000 1.035 154 E CA -0.115 56.282 56.400 -0.005 0.000 0.873 154 E CB 0.714 30.409 29.700 -0.009 0.000 1.029 154 E HN 0.538 nan 8.360 nan 0.000 0.419 155 R N 1.683 122.059 120.500 -0.208 0.000 2.092 155 R HA -0.119 4.220 4.340 -0.001 0.000 0.231 155 R C 2.340 178.571 176.300 -0.115 0.000 1.119 155 R CA 1.665 57.681 56.100 -0.140 0.000 0.970 155 R CB -0.087 30.123 30.300 -0.150 0.000 0.864 155 R HN 0.586 nan 8.270 nan 0.000 0.440 156 S N 0.263 115.875 115.700 -0.146 0.000 2.357 156 S HA -0.118 4.352 4.470 -0.001 0.000 0.221 156 S C 2.094 176.649 174.600 -0.076 0.000 1.031 156 S CA 1.407 59.546 58.200 -0.101 0.000 0.982 156 S CB -0.197 62.938 63.200 -0.109 0.000 0.853 156 S HN 0.350 nan 8.310 nan 0.000 0.458 157 S N 0.050 115.699 115.700 -0.084 0.000 2.483 157 S HA 0.478 4.947 4.470 -0.001 0.000 0.221 157 S C 1.755 176.326 174.600 -0.048 0.000 1.030 157 S CA 0.561 58.723 58.200 -0.063 0.000 0.925 157 S CB -0.426 62.730 63.200 -0.075 0.000 0.795 157 S HN 1.531 nan 8.310 nan 0.000 0.511 158 G N 1.192 109.963 108.800 -0.048 0.000 2.162 158 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.260 158 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.260 158 G C -0.070 174.816 174.900 -0.023 0.000 0.976 158 G CA 0.351 45.433 45.100 -0.031 0.000 0.655 158 G HN 0.546 nan 8.290 nan 0.000 0.533 159 L N 0.838 122.042 121.223 -0.032 0.000 2.380 159 L HA 0.363 4.703 4.340 -0.001 0.000 0.273 159 L C 1.006 177.870 176.870 -0.009 0.000 1.138 159 L CA -0.454 54.368 54.840 -0.029 0.000 0.832 159 L CB 0.751 42.771 42.059 -0.065 0.000 1.124 159 L HN 0.179 nan 8.230 nan 0.000 0.454 160 E N 2.803 123.003 120.200 -0.001 0.000 2.384 160 E HA 0.226 4.575 4.350 -0.001 0.000 0.266 160 E C -0.576 176.033 176.600 0.015 0.000 1.012 160 E CA 0.014 56.419 56.400 0.008 0.000 0.901 160 E CB 0.911 30.620 29.700 0.016 0.000 0.967 160 E HN 0.364 nan 8.360 nan 0.000 0.435 161 R N 0.850 121.351 120.500 0.001 0.000 2.869 161 R HA 0.521 4.861 4.340 -0.001 0.000 0.263 161 R C -1.476 174.801 176.300 -0.037 0.000 1.066 161 R CA -0.706 55.398 56.100 0.006 0.000 0.960 161 R CB 1.832 32.118 30.300 -0.023 0.000 1.221 161 R HN 0.237 nan 8.270 nan 0.000 0.474 162 V N 2.300 122.205 119.914 -0.015 0.000 2.448 162 V HA 0.508 4.627 4.120 -0.001 0.000 0.295 162 V C -0.515 175.546 176.094 -0.055 0.000 1.025 162 V CA -0.585 61.699 62.300 -0.027 0.000 0.859 162 V CB 1.700 33.532 31.823 0.016 0.000 0.988 162 V HN 0.520 nan 8.190 nan 0.000 0.431 163 I N 4.559 125.089 120.570 -0.066 0.000 2.339 163 I HA 0.418 4.588 4.170 -0.001 0.000 0.290 163 I C 0.098 176.287 176.117 0.119 0.000 0.994 163 I CA -0.551 60.737 61.300 -0.019 0.000 1.191 163 I CB 1.510 39.431 38.000 -0.131 0.000 1.343 163 I HN 0.482 nan 8.210 nan 0.000 0.458 164 K N 4.691 125.155 120.400 0.106 0.000 2.267 164 K HA 0.314 4.634 4.320 -0.001 0.000 0.282 164 K C -0.556 176.132 176.600 0.147 0.000 1.078 164 K CA -0.270 56.077 56.287 0.100 0.000 0.903 164 K CB 0.802 33.334 32.500 0.054 0.000 1.111 164 K HN 0.492 nan 8.250 nan 0.000 0.475 165 T N 4.932 119.584 114.554 0.163 0.000 2.743 165 T HA 0.302 4.651 4.350 -0.001 0.000 0.293 165 T C -0.101 174.605 174.700 0.010 0.000 0.945 165 T CA -0.376 61.791 62.100 0.110 0.000 1.030 165 T CB 0.285 69.281 68.868 0.212 0.000 0.912 165 T HN 0.348 nan 8.240 nan 0.000 0.483 166 I N 4.241 124.789 120.570 -0.036 0.000 2.321 166 I HA 0.210 4.380 4.170 -0.001 0.000 0.291 166 I C 0.421 176.535 176.117 -0.004 0.000 0.998 166 I CA -0.305 61.009 61.300 0.024 0.000 1.227 166 I CB 0.897 38.946 38.000 0.082 0.000 1.368 166 I HN 0.579 nan 8.210 nan 0.000 0.466 167 N N 6.265 124.989 118.700 0.040 0.000 2.442 167 N HA 0.105 4.844 4.740 -0.001 0.000 0.265 167 N C 0.649 176.229 175.510 0.117 0.000 1.138 167 N CA -0.328 52.753 53.050 0.051 0.000 0.956 167 N CB 0.939 39.457 38.487 0.052 0.000 1.067 167 N HN 0.458 nan 8.380 nan 0.000 0.474 168 K N 1.195 121.635 120.400 0.067 0.000 2.148 168 K HA -0.140 4.179 4.320 -0.001 0.000 0.204 168 K C 1.214 177.849 176.600 0.057 0.000 1.050 168 K CA 1.042 57.369 56.287 0.066 0.000 0.942 168 K CB 0.110 32.602 32.500 -0.013 0.000 0.724 168 K HN 0.635 nan 8.250 nan 0.000 0.446 169 D N 0.228 120.651 120.400 0.038 0.000 2.310 169 D HA -0.170 4.470 4.640 -0.001 0.000 0.212 169 D C 0.961 177.303 176.300 0.070 0.000 0.965 169 D CA 0.876 54.895 54.000 0.031 0.000 0.879 169 D CB -0.124 40.688 40.800 0.021 0.000 0.921 169 D HN 0.113 nan 8.370 nan 0.000 0.510 170 R N 0.243 120.825 120.500 0.135 0.000 2.356 170 R HA 0.251 4.591 4.340 -0.001 0.000 0.234 170 R C 0.928 177.385 176.300 0.262 0.000 0.929 170 R CA 0.269 56.484 56.100 0.192 0.000 1.084 170 R CB -0.030 30.404 30.300 0.224 0.000 1.105 170 R HN 0.207 nan 8.270 nan 0.000 0.515 171 S N 0.608 116.384 115.700 0.128 0.000 2.580 171 S HA 0.322 4.791 4.470 -0.001 0.000 0.274 171 S C 1.049 175.567 174.600 -0.136 0.000 1.329 171 S CA 0.080 58.193 58.200 -0.144 0.000 1.036 171 S CB 0.710 63.770 63.200 -0.234 0.000 0.919 171 S HN 0.333 nan 8.310 nan 0.000 0.515 172 Q N 0.678 120.338 119.800 -0.232 0.000 2.391 172 Q HA 0.665 5.005 4.340 -0.001 0.000 0.243 172 Q C 0.772 176.678 176.000 -0.157 0.000 0.874 172 Q CA 0.897 56.615 55.803 -0.141 0.000 0.950 172 Q CB -0.937 27.739 28.738 -0.102 0.000 1.103 172 Q HN 1.885 nan 8.270 nan 0.000 0.544 173 V N 1.265 121.038 119.914 -0.235 0.000 2.834 173 V HA 0.715 4.834 4.120 -0.001 0.000 0.313 173 V C -2.308 173.678 176.094 -0.180 0.000 1.060 173 V CA -2.616 59.569 62.300 -0.191 0.000 0.989 173 V CB 1.094 32.792 31.823 -0.209 0.000 1.041 173 V HN 0.191 nan 8.190 nan 0.000 0.459 174 P HA 0.018 nan 4.420 nan 0.000 0.263 174 P C 0.528 177.757 177.300 -0.118 0.000 1.175 174 P CA 0.046 63.086 63.100 -0.100 0.000 0.761 174 P CB 0.475 32.131 31.700 -0.074 0.000 0.794 175 M N 2.705 122.249 119.600 -0.093 0.000 2.267 175 M HA -0.177 4.302 4.480 -0.001 0.000 0.263 175 M C 1.560 177.817 176.300 -0.072 0.000 1.063 175 M CA 1.697 56.946 55.300 -0.086 0.000 1.090 175 M CB -0.757 31.817 32.600 -0.043 0.000 1.392 175 M HN 0.290 nan 8.290 nan 0.000 0.422 176 E N -0.858 119.307 120.200 -0.060 0.000 2.106 176 E HA -0.255 4.095 4.350 -0.001 0.000 0.192 176 E C 1.925 178.490 176.600 -0.058 0.000 0.984 176 E CA 1.254 57.626 56.400 -0.046 0.000 0.806 176 E CB -0.713 28.965 29.700 -0.037 0.000 0.750 176 E HN 0.717 nan 8.360 nan 0.000 0.458 177 Q N 0.518 120.270 119.800 -0.080 0.000 2.119 177 Q HA -0.094 4.246 4.340 -0.001 0.000 0.201 177 Q C 2.269 178.210 176.000 -0.099 0.000 0.972 177 Q CA 0.863 56.613 55.803 -0.088 0.000 0.847 177 Q CB 0.003 28.676 28.738 -0.108 0.000 0.903 177 Q HN 0.263 nan 8.270 nan 0.000 0.433 178 I N 0.404 120.895 120.570 -0.130 0.000 2.233 178 I HA -0.213 3.956 4.170 -0.001 0.000 0.243 178 I C 2.483 178.571 176.117 -0.048 0.000 1.093 178 I CA 0.820 62.049 61.300 -0.119 0.000 1.380 178 I CB -0.293 37.596 38.000 -0.185 0.000 1.067 178 I HN 0.232 nan 8.210 nan 0.000 0.413 179 E N 1.156 121.332 120.200 -0.041 0.000 2.097 179 E HA -0.276 4.074 4.350 -0.001 0.000 0.196 179 E C 2.258 178.845 176.600 -0.023 0.000 1.000 179 E CA 1.830 58.219 56.400 -0.019 0.000 0.804 179 E CB -0.041 29.650 29.700 -0.014 0.000 0.740 179 E HN 0.507 nan 8.360 nan 0.000 0.454 180 A N 0.928 123.729 122.820 -0.032 0.000 1.897 180 A HA -0.142 4.177 4.320 -0.001 0.000 0.215 180 A C 1.984 179.550 177.584 -0.030 0.000 1.181 180 A CA 1.155 53.174 52.037 -0.030 0.000 0.620 180 A CB -0.320 18.661 19.000 -0.032 0.000 0.821 180 A HN 0.199 nan 8.150 nan 0.000 0.443 181 E N -0.382 119.797 120.200 -0.034 0.000 2.106 181 E HA -0.117 4.233 4.350 -0.001 0.000 0.192 181 E C 1.829 178.406 176.600 -0.039 0.000 0.984 181 E CA 0.999 57.380 56.400 -0.031 0.000 0.806 181 E CB -0.210 29.474 29.700 -0.027 0.000 0.750 181 E HN 0.689 nan 8.360 nan 0.000 0.458 182 I N 0.773 121.325 120.570 -0.029 0.000 2.353 182 I HA -0.218 3.952 4.170 -0.001 0.000 0.248 182 I C 2.450 178.537 176.117 -0.050 0.000 1.119 182 I CA 0.810 62.090 61.300 -0.033 0.000 1.417 182 I CB -0.018 37.982 38.000 -0.001 0.000 1.078 182 I HN 0.040 nan 8.210 nan 0.000 0.421 183 E N 0.760 120.936 120.200 -0.039 0.000 2.051 183 E HA -0.229 4.121 4.350 -0.001 0.000 0.192 183 E C 2.190 178.762 176.600 -0.048 0.000 0.991 183 E CA 1.611 57.988 56.400 -0.039 0.000 0.799 183 E CB -0.237 29.447 29.700 -0.027 0.000 0.748 183 E HN 0.292 nan 8.360 nan 0.000 0.449 184 V N 0.125 120.010 119.914 -0.048 0.000 2.626 184 V HA -0.145 3.974 4.120 -0.001 0.000 0.252 184 V C 1.983 178.017 176.094 -0.100 0.000 1.067 184 V CA 1.356 63.625 62.300 -0.051 0.000 1.081 184 V CB -0.287 31.521 31.823 -0.025 0.000 0.686 184 V HN 0.334 nan 8.190 nan 0.000 0.468 185 L N 0.097 121.230 121.223 -0.150 0.000 2.046 185 L HA -0.167 4.173 4.340 -0.001 0.000 0.208 185 L C 2.719 179.460 176.870 -0.215 0.000 1.077 185 L CA 2.322 56.995 54.840 -0.277 0.000 0.747 185 L CB -0.700 41.177 42.059 -0.303 0.000 0.896 185 L HN 0.362 nan 8.230 nan 0.000 0.432 186 K N 0.286 120.607 120.400 -0.133 0.000 2.209 186 K HA -0.173 4.146 4.320 -0.001 0.000 0.204 186 K C 2.195 178.753 176.600 -0.070 0.000 1.048 186 K CA 1.580 57.806 56.287 -0.102 0.000 0.940 186 K CB 0.026 32.484 32.500 -0.071 0.000 0.729 186 K HN 0.338 nan 8.250 nan 0.000 0.451 187 S N 0.495 116.166 115.700 -0.048 0.000 2.515 187 S HA -0.006 4.463 4.470 -0.001 0.000 0.231 187 S C 0.863 175.498 174.600 0.059 0.000 0.987 187 S CA -0.061 58.139 58.200 0.000 0.000 0.936 187 S CB -0.396 62.807 63.200 0.004 0.000 0.766 187 S HN 0.222 nan 8.310 nan 0.000 0.528 188 L N 2.971 124.214 121.223 0.034 0.000 2.600 188 L HA 0.264 4.604 4.340 -0.001 0.000 0.278 188 L C -0.216 176.728 176.870 0.123 0.000 1.139 188 L CA -0.088 54.862 54.840 0.185 0.000 0.933 188 L CB -0.248 41.825 42.059 0.024 0.000 1.266 188 L HN 0.214 nan 8.230 nan 0.000 0.471 189 D N 3.875 124.369 120.400 0.158 0.000 2.461 189 D HA 0.273 4.913 4.640 -0.001 0.000 0.240 189 D C -0.818 175.330 176.300 -0.253 0.000 1.094 189 D CA -0.119 53.861 54.000 -0.033 0.000 0.868 189 D CB 0.505 41.308 40.800 0.005 0.000 1.062 189 D HN 0.395 nan 8.370 nan 0.000 0.530 190 H N 3.710 122.579 119.070 -0.335 0.000 3.038 190 H HA 0.240 4.795 4.556 -0.001 0.000 0.362 190 H C -2.219 172.997 175.328 -0.188 0.000 1.167 190 H CA -1.439 54.364 56.048 -0.409 0.000 1.197 190 H CB 2.626 32.051 29.762 -0.561 0.000 1.840 190 H HN 0.144 nan 8.280 nan 0.000 0.540 191 P HA -0.051 nan 4.420 nan 0.000 0.223 191 P C -0.046 177.211 177.300 -0.070 0.000 1.144 191 P CA 1.096 64.036 63.100 -0.267 0.000 0.783 191 P CB 0.340 31.845 31.700 -0.324 0.000 0.771 192 N N -1.151 117.634 118.700 0.141 0.000 2.238 192 N HA 0.255 4.994 4.740 -0.001 0.000 0.235 192 N C -0.112 175.551 175.510 0.255 0.000 1.209 192 N CA -0.188 53.000 53.050 0.230 0.000 0.879 192 N CB 0.536 39.180 38.487 0.262 0.000 1.136 192 N HN 0.095 nan 8.380 nan 0.000 0.517 193 I N 0.822 121.541 120.570 0.249 0.000 2.509 193 I HA 0.301 4.470 4.170 -0.001 0.000 0.293 193 I C -0.363 175.819 176.117 0.109 0.000 1.020 193 I CA -1.172 60.264 61.300 0.226 0.000 1.088 193 I CB 2.044 40.204 38.000 0.267 0.000 1.267 193 I HN -0.049 nan 8.210 nan 0.000 0.430 194 I N 6.309 126.945 120.570 0.110 0.000 2.821 194 I HA -0.109 4.060 4.170 -0.001 0.000 0.294 194 I C 0.587 176.663 176.117 -0.069 0.000 1.210 194 I CA 0.609 61.924 61.300 0.025 0.000 1.430 194 I CB 0.061 38.093 38.000 0.052 0.000 1.356 194 I HN 0.490 nan 8.210 nan 0.000 0.563 195 K N 7.996 128.300 120.400 -0.160 0.000 2.312 195 K HA 0.336 4.656 4.320 -0.001 0.000 0.287 195 K C -0.795 175.542 176.600 -0.438 0.000 1.062 195 K CA -0.362 55.730 56.287 -0.326 0.000 0.934 195 K CB 0.368 32.590 32.500 -0.463 0.000 1.027 195 K HN 0.599 nan 8.250 nan 0.000 0.478 196 I N 6.219 126.587 120.570 -0.337 0.000 2.315 196 I HA 0.082 4.251 4.170 -0.001 0.000 0.291 196 I C 0.480 176.436 176.117 -0.268 0.000 1.006 196 I CA -0.455 60.697 61.300 -0.246 0.000 1.265 196 I CB 0.788 38.710 38.000 -0.130 0.000 1.387 196 I HN 0.745 nan 8.210 nan 0.000 0.475 197 F N 3.980 123.931 119.950 0.001 0.000 2.149 197 F HA 0.012 4.539 4.527 -0.001 0.000 0.294 197 F C 1.193 176.981 175.800 -0.019 0.000 1.095 197 F CA 0.512 58.518 58.000 0.009 0.000 1.276 197 F CB 0.281 39.308 39.000 0.045 0.000 1.023 197 F HN 0.474 nan 8.300 nan 0.000 0.480 198 E N -1.042 119.241 120.200 0.138 0.000 2.396 198 E HA 0.469 4.819 4.350 -0.001 0.000 0.280 198 E C -1.819 174.711 176.600 -0.117 0.000 1.065 198 E CA -0.809 55.556 56.400 -0.058 0.000 0.831 198 E CB 2.226 31.834 29.700 -0.154 0.000 1.272 198 E HN -0.203 nan 8.360 nan 0.000 0.443 199 V N 1.729 121.496 119.914 -0.245 0.000 2.487 199 V HA 0.533 4.653 4.120 -0.001 0.000 0.298 199 V C -0.905 175.036 176.094 -0.255 0.000 1.028 199 V CA -0.562 61.660 62.300 -0.130 0.000 0.860 199 V CB 0.794 32.595 31.823 -0.036 0.000 0.991 199 V HN 0.591 nan 8.190 nan 0.000 0.427 200 F N 1.894 121.977 119.950 0.222 0.000 2.557 200 F HA 0.737 5.264 4.527 -0.001 0.000 0.336 200 F C 0.276 176.266 175.800 0.316 0.000 1.058 200 F CA -0.624 57.536 58.000 0.266 0.000 0.988 200 F CB 1.829 41.005 39.000 0.293 0.000 1.275 200 F HN 0.468 nan 8.300 nan 0.000 0.488 201 E N 1.031 121.554 120.200 0.538 0.000 2.343 201 E HA 0.228 4.577 4.350 -0.001 0.000 0.286 201 E C -1.944 174.871 176.600 0.359 0.000 0.915 201 E CA -0.676 55.934 56.400 0.350 0.000 0.784 201 E CB 1.453 31.277 29.700 0.206 0.000 1.251 201 E HN 0.661 nan 8.360 nan 0.000 0.407 202 D N 1.964 122.579 120.400 0.357 0.000 2.570 202 D HA 0.051 4.691 4.640 -0.001 0.000 0.266 202 D C 0.898 177.344 176.300 0.243 0.000 1.182 202 D CA -0.363 53.824 54.000 0.312 0.000 1.088 202 D CB -0.123 40.900 40.800 0.372 0.000 1.186 202 D HN 0.488 nan 8.370 nan 0.000 0.618 203 Y N -0.891 119.446 120.300 0.063 0.000 2.220 203 Y HA -0.178 4.371 4.550 -0.001 0.000 0.291 203 Y C 2.177 178.001 175.900 -0.126 0.000 1.129 203 Y CA 1.402 59.457 58.100 -0.074 0.000 1.161 203 Y CB 0.149 38.501 38.460 -0.180 0.000 0.997 203 Y HN 0.301 nan 8.280 nan 0.000 0.522 204 H N -0.407 118.608 119.070 -0.090 0.000 2.415 204 H HA 0.129 4.685 4.556 -0.001 0.000 0.297 204 H C -0.153 175.097 175.328 -0.130 0.000 1.048 204 H CA 0.805 56.731 56.048 -0.203 0.000 1.365 204 H CB 0.126 29.826 29.762 -0.103 0.000 1.421 204 H HN 0.291 nan 8.280 nan 0.000 0.533 205 N N 0.172 118.873 118.700 0.002 0.000 2.321 205 N HA 0.302 5.042 4.740 -0.001 0.000 0.290 205 N C -0.631 174.675 175.510 -0.340 0.000 1.212 205 N CA -0.475 52.439 53.050 -0.227 0.000 0.767 205 N CB 2.611 40.819 38.487 -0.465 0.000 1.494 205 N HN -0.024 nan 8.380 nan 0.000 0.479 206 M N 1.048 120.441 119.600 -0.346 0.000 2.472 206 M HA 0.403 4.883 4.480 -0.001 0.000 0.331 206 M C -1.294 174.768 176.300 -0.397 0.000 1.170 206 M CA -0.549 54.609 55.300 -0.236 0.000 1.009 206 M CB 1.278 33.861 32.600 -0.028 0.000 1.672 206 M HN 0.433 nan 8.290 nan 0.000 0.453 207 Y N 3.091 123.505 120.300 0.191 0.000 2.426 207 Y HA 0.466 5.015 4.550 -0.001 0.000 0.325 207 Y C -0.479 175.510 175.900 0.148 0.000 0.989 207 Y CA -0.650 57.565 58.100 0.192 0.000 1.284 207 Y CB 0.626 39.246 38.460 0.266 0.000 1.104 207 Y HN 0.490 nan 8.280 nan 0.000 0.481 208 I N 4.459 125.149 120.570 0.199 0.000 2.379 208 I HA 0.201 4.370 4.170 -0.001 0.000 0.290 208 I C -0.442 175.735 176.117 0.100 0.000 1.063 208 I CA -0.630 60.742 61.300 0.119 0.000 1.351 208 I CB 0.565 38.609 38.000 0.072 0.000 1.410 208 I HN 0.251 nan 8.210 nan 0.000 0.505 209 V N 7.955 127.929 119.914 0.101 0.000 2.350 209 V HA 0.390 4.510 4.120 -0.001 0.000 0.276 209 V C 0.271 176.462 176.094 0.163 0.000 1.028 209 V CA -0.295 62.055 62.300 0.083 0.000 0.860 209 V CB 1.087 32.993 31.823 0.137 0.000 0.990 209 V HN 0.695 nan 8.190 nan 0.000 0.453 210 M N 3.439 123.118 119.600 0.132 0.000 2.705 210 M HA 0.482 4.962 4.480 -0.001 0.000 0.311 210 M C 0.292 176.745 176.300 0.255 0.000 1.214 210 M CA -0.669 54.696 55.300 0.108 0.000 0.920 210 M CB 2.232 34.855 32.600 0.039 0.000 1.687 210 M HN 0.820 nan 8.290 nan 0.000 0.481 211 E N 0.414 120.712 120.200 0.163 0.000 2.408 211 E HA 0.201 4.550 4.350 -0.001 0.000 0.259 211 E C -1.129 175.557 176.600 0.143 0.000 1.110 211 E CA -0.380 56.198 56.400 0.296 0.000 0.929 211 E CB 0.529 30.317 29.700 0.147 0.000 0.971 211 E HN 0.450 nan 8.360 nan 0.000 0.438 212 T N 1.749 116.384 114.554 0.135 0.000 2.845 212 T HA 0.287 4.636 4.350 -0.001 0.000 0.288 212 T C -0.499 174.244 174.700 0.072 0.000 0.980 212 T CA -0.627 61.522 62.100 0.082 0.000 1.071 212 T CB 0.673 69.582 68.868 0.067 0.000 0.941 212 T HN 0.482 nan 8.240 nan 0.000 0.487 213 C N 2.767 122.103 119.300 0.059 0.000 2.366 213 C HA 0.436 4.895 4.460 -0.001 0.000 0.345 213 C C 1.545 176.572 174.990 0.063 0.000 1.209 213 C CA -0.569 58.487 59.018 0.063 0.000 2.050 213 C CB 0.879 28.655 27.740 0.060 0.000 2.359 213 C HN 0.999 nan 8.230 nan 0.000 0.527 214 E N 0.222 120.463 120.200 0.069 0.000 2.511 214 E HA 0.150 4.499 4.350 -0.001 0.000 0.209 214 E C 1.811 178.451 176.600 0.067 0.000 0.986 214 E CA 0.148 56.582 56.400 0.057 0.000 0.974 214 E CB 0.338 30.062 29.700 0.041 0.000 1.030 214 E HN 0.938 nan 8.360 nan 0.000 0.490 215 G N -0.153 108.716 108.800 0.116 0.000 3.042 215 G HA2 0.385 4.344 3.960 -0.001 0.000 0.212 215 G HA3 0.385 4.344 3.960 -0.001 0.000 0.212 215 G C 0.781 175.804 174.900 0.204 0.000 1.166 215 G CA 0.182 45.373 45.100 0.153 0.000 0.767 215 G HN 0.434 nan 8.290 nan 0.000 0.546 216 G N -0.101 108.793 108.800 0.157 0.000 2.760 216 G HA2 -0.181 3.779 3.960 -0.001 0.000 0.246 216 G HA3 -0.181 3.779 3.960 -0.001 0.000 0.246 216 G C -0.392 174.599 174.900 0.151 0.000 1.359 216 G CA -0.457 44.723 45.100 0.134 0.000 0.861 216 G HN 0.448 nan 8.290 nan 0.000 0.541 217 E N -0.704 119.551 120.200 0.093 0.000 2.373 217 E HA 0.371 4.720 4.350 -0.001 0.000 0.263 217 E C 1.455 178.087 176.600 0.054 0.000 1.073 217 E CA -0.441 55.976 56.400 0.028 0.000 0.894 217 E CB 1.240 30.950 29.700 0.015 0.000 1.008 217 E HN 0.554 nan 8.360 nan 0.000 0.420 218 L N 3.363 124.529 121.223 -0.095 0.000 2.131 218 L HA -0.129 4.211 4.340 -0.001 0.000 0.210 218 L C 1.801 178.690 176.870 0.032 0.000 1.092 218 L CA 1.344 56.140 54.840 -0.074 0.000 0.759 218 L CB -0.416 41.504 42.059 -0.231 0.000 0.903 218 L HN 0.651 nan 8.230 nan 0.000 0.435 219 L N -0.045 121.183 121.223 0.009 0.000 2.081 219 L HA -0.243 4.097 4.340 -0.001 0.000 0.212 219 L C 2.483 179.363 176.870 0.017 0.000 1.080 219 L CA 2.175 57.021 54.840 0.011 0.000 0.754 219 L CB -0.683 41.419 42.059 0.071 0.000 0.893 219 L HN 0.494 nan 8.230 nan 0.000 0.433 220 E N -0.401 119.836 120.200 0.060 0.000 2.118 220 E HA -0.292 4.058 4.350 -0.001 0.000 0.195 220 E C 2.307 178.941 176.600 0.056 0.000 0.992 220 E CA 1.307 57.744 56.400 0.062 0.000 0.804 220 E CB -0.204 29.544 29.700 0.081 0.000 0.741 220 E HN 0.317 nan 8.360 nan 0.000 0.458 221 R N -0.073 120.494 120.500 0.113 0.000 2.096 221 R HA 0.028 4.368 4.340 -0.001 0.000 0.235 221 R C 2.142 178.452 176.300 0.016 0.000 1.127 221 R CA 1.454 57.612 56.100 0.098 0.000 0.968 221 R CB -0.381 30.081 30.300 0.270 0.000 0.861 221 R HN 0.348 nan 8.270 nan 0.000 0.440 222 I N -0.935 119.605 120.570 -0.049 0.000 2.286 222 I HA -0.191 3.979 4.170 -0.001 0.000 0.245 222 I C 1.961 178.003 176.117 -0.125 0.000 1.104 222 I CA 0.701 61.893 61.300 -0.180 0.000 1.397 222 I CB -0.181 37.514 38.000 -0.508 0.000 1.072 222 I HN -0.081 nan 8.210 nan 0.000 0.417 223 V N -0.087 119.787 119.914 -0.068 0.000 2.343 223 V HA -0.297 3.823 4.120 -0.001 0.000 0.247 223 V C 2.616 178.707 176.094 -0.004 0.000 1.051 223 V CA 2.225 64.521 62.300 -0.006 0.000 1.036 223 V CB -0.548 31.293 31.823 0.029 0.000 0.654 223 V HN 0.461 nan 8.190 nan 0.000 0.451 224 S N -0.347 115.346 115.700 -0.011 0.000 2.382 224 S HA -0.160 4.309 4.470 -0.001 0.000 0.228 224 S C 2.109 176.695 174.600 -0.024 0.000 1.027 224 S CA 1.548 59.739 58.200 -0.015 0.000 0.991 224 S CB -0.255 62.932 63.200 -0.022 0.000 0.823 224 S HN 0.618 nan 8.310 nan 0.000 0.469 225 A N 0.516 123.317 122.820 -0.031 0.000 1.898 225 A HA 0.006 4.325 4.320 -0.001 0.000 0.216 225 A C 2.371 179.944 177.584 -0.019 0.000 1.181 225 A CA 1.961 53.978 52.037 -0.032 0.000 0.620 225 A CB -1.553 17.425 19.000 -0.037 0.000 0.819 225 A HN 0.747 nan 8.150 nan 0.000 0.442 226 Q N -0.842 118.951 119.800 -0.012 0.000 2.170 226 Q HA 0.126 4.465 4.340 -0.001 0.000 0.203 226 Q C 2.336 178.341 176.000 0.008 0.000 0.976 226 Q CA 2.265 58.073 55.803 0.007 0.000 0.858 226 Q CB -1.217 27.539 28.738 0.030 0.000 0.907 226 Q HN 1.101 nan 8.270 nan 0.000 0.433 227 A N 0.830 123.652 122.820 0.003 0.000 1.969 227 A HA -0.064 4.255 4.320 -0.001 0.000 0.218 227 A C 2.227 179.809 177.584 -0.004 0.000 1.169 227 A CA 1.202 53.240 52.037 0.003 0.000 0.635 227 A CB -0.111 18.890 19.000 0.002 0.000 0.810 227 A HN 0.580 nan 8.150 nan 0.000 0.445 228 R N -1.295 119.199 120.500 -0.010 0.000 2.310 228 R HA 0.179 4.519 4.340 -0.001 0.000 0.202 228 R C 1.438 177.731 176.300 -0.011 0.000 0.933 228 R CA 0.507 56.598 56.100 -0.014 0.000 1.054 228 R CB -0.099 30.187 30.300 -0.024 0.000 0.985 228 R HN 0.632 nan 8.270 nan 0.000 0.489 229 G N 1.450 110.246 108.800 -0.007 0.000 2.228 229 G HA2 -0.348 3.611 3.960 -0.001 0.000 0.270 229 G HA3 -0.348 3.611 3.960 -0.001 0.000 0.270 229 G C 0.447 175.343 174.900 -0.007 0.000 0.976 229 G CA 0.606 45.703 45.100 -0.004 0.000 0.636 229 G HN 0.226 nan 8.290 nan 0.000 0.542 230 K N 0.691 121.083 120.400 -0.013 0.000 2.155 230 K HA 0.732 5.052 4.320 -0.001 0.000 0.237 230 K C 0.327 176.918 176.600 -0.014 0.000 1.040 230 K CA 0.325 56.602 56.287 -0.015 0.000 0.912 230 K CB 1.045 33.531 32.500 -0.024 0.000 1.137 230 K HN 0.655 nan 8.250 nan 0.000 0.498 231 A N 1.587 124.400 122.820 -0.011 0.000 2.365 231 A HA 0.494 4.814 4.320 -0.001 0.000 0.318 231 A C -1.058 176.529 177.584 0.005 0.000 1.091 231 A CA -0.785 51.250 52.037 -0.004 0.000 0.763 231 A CB 0.653 19.653 19.000 -0.001 0.000 1.248 231 A HN 0.491 nan 8.150 nan 0.000 0.442 232 L N 2.332 123.569 121.223 0.024 0.000 2.477 232 L HA 0.227 4.566 4.340 -0.001 0.000 0.272 232 L C 1.340 178.273 176.870 0.106 0.000 1.157 232 L CA 0.398 55.283 54.840 0.074 0.000 0.889 232 L CB 0.279 42.426 42.059 0.146 0.000 1.158 232 L HN 0.780 nan 8.230 nan 0.000 0.473 233 S N 1.585 117.352 115.700 0.111 0.000 2.576 233 S HA 0.052 4.522 4.470 -0.001 0.000 0.272 233 S C 0.949 175.645 174.600 0.160 0.000 1.352 233 S CA -0.431 57.835 58.200 0.111 0.000 1.021 233 S CB 0.651 63.903 63.200 0.086 0.000 0.887 233 S HN 0.719 nan 8.310 nan 0.000 0.542 234 E N 2.104 122.388 120.200 0.141 0.000 2.106 234 E HA -0.077 4.273 4.350 -0.001 0.000 0.192 234 E C 2.184 178.816 176.600 0.053 0.000 0.984 234 E CA 1.007 57.526 56.400 0.198 0.000 0.806 234 E CB -0.727 29.118 29.700 0.242 0.000 0.750 234 E HN 0.926 nan 8.360 nan 0.000 0.458 235 G N 0.385 109.193 108.800 0.014 0.000 2.418 235 G HA2 -0.303 3.657 3.960 -0.001 0.000 0.217 235 G HA3 -0.303 3.657 3.960 -0.001 0.000 0.217 235 G C 1.386 176.304 174.900 0.030 0.000 1.158 235 G CA 0.818 45.896 45.100 -0.036 0.000 0.771 235 G HN 0.331 nan 8.290 nan 0.000 0.545 236 Y N 0.761 121.063 120.300 0.003 0.000 2.220 236 Y HA -0.050 4.499 4.550 -0.001 0.000 0.291 236 Y C 2.774 178.718 175.900 0.074 0.000 1.129 236 Y CA 1.365 59.486 58.100 0.036 0.000 1.161 236 Y CB 0.054 38.538 38.460 0.040 0.000 0.997 236 Y HN 0.039 nan 8.280 nan 0.000 0.522 237 V N 0.445 120.383 119.914 0.041 0.000 2.427 237 V HA -0.276 3.844 4.120 -0.001 0.000 0.248 237 V C 2.646 178.807 176.094 0.111 0.000 1.051 237 V CA 1.492 63.833 62.300 0.068 0.000 1.048 237 V CB -1.422 30.552 31.823 0.251 0.000 0.666 237 V HN 0.568 nan 8.190 nan 0.000 0.456 238 A N -0.165 122.601 122.820 -0.091 0.000 1.883 238 A HA -0.241 4.078 4.320 -0.001 0.000 0.217 238 A C 2.221 179.806 177.584 0.002 0.000 1.186 238 A CA 1.891 53.688 52.037 -0.400 0.000 0.624 238 A CB -0.478 18.006 19.000 -0.860 0.000 0.822 238 A HN 0.498 nan 8.150 nan 0.000 0.444 239 E N -0.340 119.821 120.200 -0.066 0.000 2.051 239 E HA -0.156 4.194 4.350 -0.001 0.000 0.192 239 E C 2.049 178.629 176.600 -0.033 0.000 0.991 239 E CA 0.750 57.127 56.400 -0.039 0.000 0.799 239 E CB -0.585 29.081 29.700 -0.058 0.000 0.748 239 E HN 0.450 nan 8.360 nan 0.000 0.449 240 L N 0.650 121.802 121.223 -0.117 0.000 2.012 240 L HA -0.180 4.160 4.340 -0.001 0.000 0.210 240 L C 2.114 179.006 176.870 0.036 0.000 1.073 240 L CA 1.654 56.438 54.840 -0.093 0.000 0.748 240 L CB -0.759 41.176 42.059 -0.207 0.000 0.891 240 L HN 0.166 nan 8.230 nan 0.000 0.431 241 M N -0.644 119.054 119.600 0.163 0.000 2.229 241 M HA -0.209 4.271 4.480 -0.001 0.000 0.264 241 M C 2.121 178.571 176.300 0.249 0.000 1.063 241 M CA 1.269 56.754 55.300 0.307 0.000 1.114 241 M CB -1.061 31.892 32.600 0.589 0.000 1.387 241 M HN 0.215 nan 8.290 nan 0.000 0.420 242 K N 0.259 120.767 120.400 0.181 0.000 2.026 242 K HA -0.190 4.130 4.320 -0.001 0.000 0.208 242 K C 2.044 178.595 176.600 -0.081 0.000 1.048 242 K CA 1.506 57.720 56.287 -0.122 0.000 0.929 242 K CB 0.044 32.479 32.500 -0.109 0.000 0.713 242 K HN 0.392 nan 8.250 nan 0.000 0.439 243 Q N -0.027 119.767 119.800 -0.012 0.000 2.084 243 Q HA -0.197 4.142 4.340 -0.001 0.000 0.202 243 Q C 2.165 178.182 176.000 0.029 0.000 0.978 243 Q CA 1.880 57.694 55.803 0.019 0.000 0.844 243 Q CB -0.123 28.631 28.738 0.026 0.000 0.898 243 Q HN 0.412 nan 8.270 nan 0.000 0.426 244 M N -0.109 119.499 119.600 0.013 0.000 2.067 244 M HA -0.183 4.296 4.480 -0.001 0.000 0.260 244 M C 1.774 178.048 176.300 -0.044 0.000 1.069 244 M CA 1.317 56.616 55.300 -0.000 0.000 1.117 244 M CB 0.098 32.705 32.600 0.012 0.000 1.334 244 M HN 0.202 nan 8.290 nan 0.000 0.407 245 M N 0.458 120.034 119.600 -0.041 0.000 2.213 245 M HA -0.156 4.324 4.480 -0.001 0.000 0.263 245 M C 1.696 177.902 176.300 -0.156 0.000 1.062 245 M CA 1.355 56.601 55.300 -0.089 0.000 1.105 245 M CB -2.034 30.530 32.600 -0.060 0.000 1.385 245 M HN 0.348 nan 8.290 nan 0.000 0.417 246 N N 0.796 119.422 118.700 -0.123 0.000 2.120 246 N HA -0.061 4.678 4.740 -0.001 0.000 0.188 246 N C 1.720 177.095 175.510 -0.225 0.000 1.024 246 N CA 1.710 54.706 53.050 -0.089 0.000 0.852 246 N CB -0.164 38.345 38.487 0.038 0.000 1.003 246 N HN 0.375 nan 8.380 nan 0.000 0.424 247 A N 0.584 123.232 122.820 -0.287 0.000 1.930 247 A HA -0.057 4.263 4.320 -0.001 0.000 0.217 247 A C 2.233 179.490 177.584 -0.545 0.000 1.175 247 A CA 0.885 52.625 52.037 -0.496 0.000 0.627 247 A CB -0.503 18.446 19.000 -0.084 0.000 0.815 247 A HN 0.136 nan 8.150 nan 0.000 0.443 248 L N -0.379 120.444 121.223 -0.666 0.000 2.027 248 L HA -0.092 4.248 4.340 -0.001 0.000 0.206 248 L C 3.002 179.196 176.870 -1.126 0.000 1.074 248 L CA 1.849 55.895 54.840 -1.323 0.000 0.745 248 L CB -0.858 40.776 42.059 -0.709 0.000 0.898 248 L HN 0.380 nan 8.230 nan 0.000 0.433 249 A N -1.378 121.136 122.820 -0.511 0.000 1.883 249 A HA -0.318 4.002 4.320 -0.001 0.000 0.217 249 A C 2.321 179.746 177.584 -0.264 0.000 1.186 249 A CA 2.044 53.914 52.037 -0.279 0.000 0.624 249 A CB -1.093 17.823 19.000 -0.140 0.000 0.822 249 A HN 0.508 nan 8.150 nan 0.000 0.444 250 Y N 0.729 120.801 120.300 -0.379 0.000 2.089 250 Y HA -0.246 4.304 4.550 -0.001 0.000 0.282 250 Y C 2.032 177.833 175.900 -0.165 0.000 1.139 250 Y CA 2.445 60.401 58.100 -0.240 0.000 1.123 250 Y CB -0.727 37.580 38.460 -0.256 0.000 0.980 250 Y HN 0.431 nan 8.280 nan 0.000 0.493 251 F N -1.343 118.519 119.950 -0.148 0.000 2.407 251 F HA 0.015 4.541 4.527 -0.001 0.000 0.299 251 F C 1.903 177.653 175.800 -0.084 0.000 1.097 251 F CA 1.418 59.325 58.000 -0.156 0.000 1.422 251 F CB -1.504 37.567 39.000 0.119 0.000 1.067 251 F HN 0.150 nan 8.300 nan 0.000 0.539 252 H N 0.223 119.138 119.070 -0.258 0.000 2.395 252 H HA -0.096 4.459 4.556 -0.001 0.000 0.299 252 H C 2.486 177.594 175.328 -0.366 0.000 1.070 252 H CA 1.107 57.022 56.048 -0.221 0.000 1.356 252 H CB 0.028 29.598 29.762 -0.319 0.000 1.401 252 H HN 0.451 nan 8.280 nan 0.000 0.524 253 S N 0.612 116.143 115.700 -0.281 0.000 2.447 253 S HA -0.121 4.349 4.470 -0.001 0.000 0.233 253 S C 1.579 175.856 174.600 -0.538 0.000 1.006 253 S CA 0.704 58.663 58.200 -0.401 0.000 0.957 253 S CB 0.103 63.125 63.200 -0.297 0.000 0.773 253 S HN 0.335 nan 8.310 nan 0.000 0.507 254 Q N 0.851 120.403 119.800 -0.415 0.000 2.247 254 Q HA 0.135 4.475 4.340 -0.001 0.000 0.205 254 Q C -0.424 175.522 176.000 -0.090 0.000 0.896 254 Q CA 0.041 55.674 55.803 -0.283 0.000 0.950 254 Q CB -0.640 27.934 28.738 -0.273 0.000 1.054 254 Q HN 0.759 nan 8.270 nan 0.000 0.482 255 H N -1.643 117.428 119.070 0.002 0.000 2.791 255 H HA -0.127 4.428 4.556 -0.001 0.000 0.302 255 H C -0.552 174.848 175.328 0.119 0.000 1.198 255 H CA 0.483 56.556 56.048 0.042 0.000 1.145 255 H CB -2.320 27.446 29.762 0.006 0.000 1.385 255 H HN 0.001 nan 8.280 nan 0.000 0.409 256 V N 1.447 121.537 119.914 0.292 0.000 2.417 256 V HA 0.333 4.452 4.120 -0.001 0.000 0.291 256 V C 0.631 177.068 176.094 0.571 0.000 1.024 256 V CA -0.753 61.755 62.300 0.347 0.000 0.861 256 V CB 2.357 34.339 31.823 0.265 0.000 0.985 256 V HN 0.108 nan 8.190 nan 0.000 0.436 257 V N 4.466 124.628 119.914 0.413 0.000 2.370 257 V HA 0.270 4.390 4.120 -0.001 0.000 0.283 257 V C 1.120 177.422 176.094 0.347 0.000 1.023 257 V CA -0.385 62.190 62.300 0.458 0.000 0.857 257 V CB 1.066 33.059 31.823 0.285 0.000 0.985 257 V HN 0.964 nan 8.190 nan 0.000 0.443 258 H N 4.726 123.949 119.070 0.255 0.000 2.326 258 H HA -0.067 4.489 4.556 -0.001 0.000 0.301 258 H C 1.380 176.702 175.328 -0.009 0.000 1.081 258 H CA 2.088 58.088 56.048 -0.081 0.000 1.334 258 H CB 0.357 29.870 29.762 -0.414 0.000 1.385 258 H HN 0.793 nan 8.280 nan 0.000 0.504 259 K N -0.922 119.635 120.400 0.262 0.000 3.587 259 K HA -0.199 4.121 4.320 -0.001 0.000 0.294 259 K C -0.174 176.523 176.600 0.162 0.000 1.279 259 K CA 1.220 57.604 56.287 0.161 0.000 1.004 259 K CB -1.146 31.404 32.500 0.083 0.000 1.276 259 K HN 0.344 nan 8.250 nan 0.000 0.459 260 D N 0.205 120.791 120.400 0.310 0.000 2.881 260 D HA 0.147 4.786 4.640 -0.001 0.000 0.325 260 D C -1.002 175.342 176.300 0.073 0.000 1.621 260 D CA -0.344 53.769 54.000 0.190 0.000 0.785 260 D CB 0.414 41.291 40.800 0.129 0.000 1.233 260 D HN -0.078 nan 8.370 nan 0.000 0.447 261 L N 2.038 123.195 121.223 -0.110 0.000 2.499 261 L HA 0.272 4.611 4.340 -0.001 0.000 0.273 261 L C 0.577 177.243 176.870 -0.341 0.000 1.195 261 L CA 0.901 55.530 54.840 -0.351 0.000 0.882 261 L CB -0.073 41.833 42.059 -0.255 0.000 1.133 261 L HN 0.306 nan 8.230 nan 0.000 0.483 262 K N 2.213 122.354 120.400 -0.432 0.000 2.703 262 K HA 0.336 4.656 4.320 -0.001 0.000 0.285 262 K C -2.771 173.622 176.600 -0.345 0.000 1.014 262 K CA -1.192 54.673 56.287 -0.704 0.000 0.858 262 K CB 0.434 32.320 32.500 -1.023 0.000 1.467 262 K HN 0.004 nan 8.250 nan 0.000 0.383 263 P HA -0.211 nan 4.420 nan 0.000 0.221 263 P C 0.401 177.654 177.300 -0.079 0.000 1.145 263 P CA 1.163 64.217 63.100 -0.076 0.000 0.795 263 P CB 0.102 31.837 31.700 0.057 0.000 0.775 264 E N -1.442 118.713 120.200 -0.075 0.000 2.435 264 E HA -0.010 4.339 4.350 -0.001 0.000 0.195 264 E C 0.576 177.134 176.600 -0.070 0.000 1.029 264 E CA 0.627 56.998 56.400 -0.049 0.000 0.865 264 E CB -0.825 28.866 29.700 -0.015 0.000 0.833 264 E HN 0.250 nan 8.360 nan 0.000 0.510 265 N N 0.735 119.370 118.700 -0.108 0.000 2.251 265 N HA 0.265 5.004 4.740 -0.001 0.000 0.217 265 N C -0.510 174.925 175.510 -0.125 0.000 1.124 265 N CA 0.070 53.064 53.050 -0.093 0.000 0.843 265 N CB 0.729 39.170 38.487 -0.077 0.000 1.024 265 N HN 0.207 nan 8.380 nan 0.000 0.501 266 I N 1.249 121.732 120.570 -0.146 0.000 2.439 266 I HA 0.306 4.476 4.170 -0.001 0.000 0.285 266 I C -0.586 175.393 176.117 -0.230 0.000 1.021 266 I CA -0.499 60.690 61.300 -0.185 0.000 1.091 266 I CB 1.745 39.612 38.000 -0.222 0.000 1.242 266 I HN -0.311 nan 8.210 nan 0.000 0.439 267 L N 4.960 126.066 121.223 -0.194 0.000 2.334 267 L HA 0.584 4.923 4.340 -0.001 0.000 0.270 267 L C -0.822 175.903 176.870 -0.242 0.000 1.018 267 L CA -0.795 53.944 54.840 -0.167 0.000 0.811 267 L CB 1.504 43.541 42.059 -0.036 0.000 1.271 267 L HN 0.310 nan 8.230 nan 0.000 0.443 268 F N 0.274 120.236 119.950 0.019 0.000 2.394 268 F HA 0.196 4.722 4.527 -0.001 0.000 0.340 268 F C 1.286 177.094 175.800 0.015 0.000 1.105 268 F CA -0.024 57.988 58.000 0.019 0.000 1.124 268 F CB 1.182 40.192 39.000 0.017 0.000 1.145 268 F HN 0.554 nan 8.300 nan 0.000 0.505 269 Q N 0.982 120.910 119.800 0.213 0.000 2.020 269 Q HA -0.161 4.178 4.340 -0.001 0.000 0.202 269 Q C -0.293 175.769 176.000 0.103 0.000 0.982 269 Q CA 2.032 57.909 55.803 0.123 0.000 0.838 269 Q CB 0.149 28.945 28.738 0.097 0.000 0.899 269 Q HN 0.891 nan 8.270 nan 0.000 0.423 270 D N -3.619 116.835 120.400 0.091 0.000 2.687 270 D HA 0.170 4.810 4.640 -0.001 0.000 0.264 270 D C -0.206 176.078 176.300 -0.026 0.000 1.091 270 D CA -0.441 53.574 54.000 0.025 0.000 1.123 270 D CB 0.933 41.727 40.800 -0.010 0.000 1.407 270 D HN -0.145 nan 8.370 nan 0.000 0.591 271 T N -1.298 113.215 114.554 -0.068 0.000 3.107 271 T HA 0.166 4.516 4.350 -0.001 0.000 0.249 271 T C 0.807 175.391 174.700 -0.193 0.000 1.096 271 T CA -0.082 61.948 62.100 -0.117 0.000 1.012 271 T CB -0.561 68.264 68.868 -0.072 0.000 0.977 271 T HN 0.532 nan 8.240 nan 0.000 0.527 272 S N 1.888 117.446 115.700 -0.237 0.000 2.585 272 S HA 0.210 4.680 4.470 -0.001 0.000 0.273 272 S C -1.743 172.613 174.600 -0.407 0.000 1.339 272 S CA -1.100 56.894 58.200 -0.343 0.000 1.028 272 S CB 1.226 64.115 63.200 -0.519 0.000 0.906 272 S HN -0.093 nan 8.310 nan 0.000 0.528 273 P HA -0.138 nan 4.420 nan 0.000 0.216 273 P C 0.923 178.141 177.300 -0.136 0.000 1.150 273 P CA 1.342 64.301 63.100 -0.234 0.000 0.837 273 P CB -0.264 31.370 31.700 -0.110 0.000 0.786 274 H N -2.788 116.274 119.070 -0.014 0.000 2.519 274 H HA 0.308 4.864 4.556 -0.001 0.000 0.289 274 H C 0.219 175.593 175.328 0.077 0.000 1.040 274 H CA -0.279 55.809 56.048 0.066 0.000 1.165 274 H CB -0.279 29.511 29.762 0.046 0.000 1.462 274 H HN -0.068 nan 8.280 nan 0.000 0.555 275 S N 2.662 118.299 115.700 -0.105 0.000 2.552 275 S HA 0.104 4.573 4.470 -0.001 0.000 0.289 275 S C -2.130 172.614 174.600 0.241 0.000 1.304 275 S CA -0.924 57.296 58.200 0.034 0.000 1.063 275 S CB 0.591 63.786 63.200 -0.008 0.000 0.848 275 S HN 0.317 nan 8.310 nan 0.000 0.499 276 P HA 0.271 nan 4.420 nan 0.000 0.272 276 P C -0.477 176.939 177.300 0.194 0.000 1.240 276 P CA -0.367 62.834 63.100 0.169 0.000 0.791 276 P CB 0.218 31.976 31.700 0.098 0.000 0.978 277 I N -1.984 118.636 120.570 0.084 0.000 2.577 277 I HA 0.585 4.755 4.170 -0.001 0.000 0.305 277 I C -0.254 175.857 176.117 -0.011 0.000 0.986 277 I CA -0.737 60.534 61.300 -0.049 0.000 1.189 277 I CB 1.487 39.383 38.000 -0.172 0.000 1.355 277 I HN -0.073 nan 8.210 nan 0.000 0.476 278 K N 6.172 126.550 120.400 -0.036 0.000 2.463 278 K HA 0.538 4.858 4.320 -0.001 0.000 0.255 278 K C -0.993 175.609 176.600 0.003 0.000 0.942 278 K CA -0.538 55.760 56.287 0.018 0.000 0.814 278 K CB 2.557 35.076 32.500 0.031 0.000 1.122 278 K HN 0.647 nan 8.250 nan 0.000 0.425 279 I N 5.016 125.619 120.570 0.056 0.000 2.496 279 I HA 0.207 4.377 4.170 -0.001 0.000 0.285 279 I C 0.803 177.007 176.117 0.144 0.000 1.080 279 I CA -0.290 61.028 61.300 0.031 0.000 1.404 279 I CB 0.319 38.315 38.000 -0.006 0.000 1.403 279 I HN 0.509 nan 8.210 nan 0.000 0.539 280 I N 1.248 121.876 120.570 0.095 0.000 3.294 280 I HA 0.535 4.704 4.170 -0.001 0.000 0.311 280 I C -0.197 176.033 176.117 0.189 0.000 1.111 280 I CA -0.768 60.631 61.300 0.165 0.000 0.976 280 I CB 1.777 39.821 38.000 0.074 0.000 1.260 280 I HN 0.531 nan 8.210 nan 0.000 0.474 281 D N 1.280 121.781 120.400 0.168 0.000 2.716 281 D HA -0.177 4.463 4.640 -0.001 0.000 0.239 281 D C -0.747 175.496 176.300 -0.094 0.000 1.125 281 D CA 0.653 54.697 54.000 0.073 0.000 0.681 281 D CB -0.580 40.240 40.800 0.034 0.000 1.070 281 D HN 0.343 nan 8.370 nan 0.000 0.432 282 F N 0.927 120.654 119.950 -0.371 0.000 2.623 282 F HA 0.192 4.719 4.527 -0.001 0.000 0.383 282 F C 1.998 177.531 175.800 -0.444 0.000 1.077 282 F CA 0.861 58.365 58.000 -0.827 0.000 1.268 282 F CB 0.432 39.126 39.000 -0.510 0.000 1.053 282 F HN 0.007 nan 8.300 nan 0.000 0.571 283 G N 4.490 113.074 108.800 -0.359 0.000 2.398 283 G HA2 0.361 4.321 3.960 -0.001 0.000 0.246 283 G HA3 0.361 4.321 3.960 -0.001 0.000 0.246 283 G C 0.203 175.132 174.900 0.048 0.000 1.289 283 G CA -0.432 44.632 45.100 -0.060 0.000 0.869 283 G HN 0.794 nan 8.290 nan 0.000 0.543 284 L N 1.929 123.241 121.223 0.149 0.000 3.360 284 L HA 0.188 4.527 4.340 -0.001 0.000 0.303 284 L C 2.423 179.399 176.870 0.176 0.000 1.218 284 L CA 0.219 55.149 54.840 0.150 0.000 1.059 284 L CB 0.279 42.461 42.059 0.205 0.000 1.468 284 L HN 0.618 nan 8.230 nan 0.000 0.614 285 A N 1.151 124.108 122.820 0.229 0.000 1.958 285 A HA -0.280 4.039 4.320 -0.001 0.000 0.221 285 A C 2.190 179.877 177.584 0.171 0.000 1.178 285 A CA 2.503 54.712 52.037 0.285 0.000 0.642 285 A CB -0.480 18.661 19.000 0.235 0.000 0.816 285 A HN 0.495 nan 8.150 nan 0.000 0.453 286 E N -1.035 119.212 120.200 0.077 0.000 2.511 286 E HA 0.271 4.621 4.350 -0.001 0.000 0.196 286 E C 1.286 177.844 176.600 -0.070 0.000 1.066 286 E CA 0.987 57.394 56.400 0.011 0.000 0.871 286 E CB -0.476 29.220 29.700 -0.006 0.000 0.863 286 E HN 0.449 nan 8.360 nan 0.000 0.520 287 L N -1.272 119.867 121.223 -0.141 0.000 2.607 287 L HA 0.406 4.746 4.340 -0.001 0.000 0.228 287 L C -0.215 176.186 176.870 -0.781 0.000 1.123 287 L CA 0.317 54.886 54.840 -0.452 0.000 0.890 287 L CB -0.320 41.386 42.059 -0.588 0.000 1.103 287 L HN 0.352 nan 8.230 nan 0.000 0.468 288 F N -1.764 118.054 119.950 -0.221 0.000 2.814 288 F HA 0.576 5.102 4.527 -0.000 0.000 0.353 288 F C 0.496 176.261 175.800 -0.057 0.000 1.177 288 F CA -1.363 56.518 58.000 -0.198 0.000 1.036 288 F CB 0.688 39.442 39.000 -0.409 0.000 1.455 288 F HN -0.323 nan 8.300 nan 0.000 0.520 299 G N -0.899 107.955 108.800 0.090 0.000 2.781 299 G HA2 0.302 4.262 3.960 -0.001 0.000 0.208 299 G HA3 0.302 4.262 3.960 -0.001 0.000 0.208 299 G C 0.896 175.911 174.900 0.191 0.000 1.099 299 G CA 1.479 46.650 45.100 0.118 0.000 0.776 299 G HN 0.782 nan 8.290 nan 0.000 0.532 300 T N 1.527 116.175 114.554 0.157 0.000 2.942 300 T HA 0.147 4.497 4.350 -0.001 0.000 0.265 300 T C 2.719 177.536 174.700 0.195 0.000 1.062 300 T CA 1.104 63.313 62.100 0.181 0.000 1.139 300 T CB -0.088 68.836 68.868 0.093 0.000 0.883 300 T HN 0.299 nan 8.240 nan 0.000 0.468 301 A N 1.282 124.190 122.820 0.148 0.000 2.076 301 A HA 0.002 4.322 4.320 -0.001 0.000 0.220 301 A C 2.096 179.813 177.584 0.223 0.000 1.160 301 A CA 1.061 53.207 52.037 0.182 0.000 0.653 301 A CB -0.807 18.329 19.000 0.227 0.000 0.801 301 A HN 0.508 nan 8.150 nan 0.000 0.455 302 L N -2.466 118.845 121.223 0.147 0.000 2.362 302 L HA -0.137 4.202 4.340 -0.001 0.000 0.219 302 L C 1.383 178.158 176.870 -0.159 0.000 1.134 302 L CA 0.936 55.753 54.840 -0.038 0.000 0.807 302 L CB -0.248 41.674 42.059 -0.228 0.000 0.927 302 L HN 0.557 nan 8.230 nan 0.000 0.447 303 Y N -2.295 118.129 120.300 0.208 0.000 2.557 303 Y HA 0.269 4.818 4.550 -0.001 0.000 0.247 303 Y C 0.720 176.830 175.900 0.351 0.000 1.164 303 Y CA -0.546 57.714 58.100 0.267 0.000 1.218 303 Y CB 0.272 38.827 38.460 0.160 0.000 1.210 303 Y HN -0.015 nan 8.280 nan 0.000 0.529 304 M N 1.698 121.494 119.600 0.326 0.000 2.146 304 M HA 0.532 5.012 4.480 -0.001 0.000 0.352 304 M C 0.279 176.461 176.300 -0.197 0.000 1.343 304 M CA -0.497 54.804 55.300 0.001 0.000 1.115 304 M CB 0.457 32.837 32.600 -0.365 0.000 1.657 304 M HN 0.252 nan 8.290 nan 0.000 0.471 305 A N 7.138 129.630 122.820 -0.546 0.000 2.531 305 A HA 0.252 4.571 4.320 -0.001 0.000 0.236 305 A C -1.987 175.185 177.584 -0.685 0.000 1.062 305 A CA -1.112 50.195 52.037 -1.217 0.000 0.760 305 A CB -0.505 18.087 19.000 -0.681 0.000 0.995 305 A HN 0.746 nan 8.150 nan 0.000 0.501 306 P HA -0.224 nan 4.420 nan 0.000 0.216 306 P C 1.352 178.573 177.300 -0.130 0.000 1.153 306 P CA 1.730 64.626 63.100 -0.340 0.000 0.858 306 P CB 0.109 31.484 31.700 -0.542 0.000 0.789 307 E N -0.158 119.898 120.200 -0.239 0.000 2.274 307 E HA -0.076 4.273 4.350 -0.001 0.000 0.194 307 E C 1.728 178.247 176.600 -0.134 0.000 0.996 307 E CA 1.042 57.347 56.400 -0.158 0.000 0.840 307 E CB -1.264 28.336 29.700 -0.167 0.000 0.772 307 E HN 0.099 nan 8.360 nan 0.000 0.491 308 V N 0.695 120.483 119.914 -0.210 0.000 2.515 308 V HA -0.205 3.915 4.120 -0.001 0.000 0.250 308 V C 2.128 178.065 176.094 -0.262 0.000 1.058 308 V CA 1.616 63.761 62.300 -0.259 0.000 1.064 308 V CB -0.915 30.689 31.823 -0.364 0.000 0.675 308 V HN 0.082 nan 8.190 nan 0.000 0.461 309 F N 0.862 120.720 119.950 -0.153 0.000 2.216 309 F HA -0.114 4.412 4.527 -0.001 0.000 0.300 309 F C 2.059 177.800 175.800 -0.097 0.000 1.085 309 F CA 1.327 59.255 58.000 -0.120 0.000 1.326 309 F CB -0.392 38.520 39.000 -0.148 0.000 1.027 309 F HN 0.115 nan 8.300 nan 0.000 0.497 310 K N 0.111 120.547 120.400 0.060 0.000 2.469 310 K HA 0.381 4.701 4.320 -0.001 0.000 0.201 310 K C 1.113 177.700 176.600 -0.022 0.000 1.028 310 K CA 0.566 56.859 56.287 0.009 0.000 1.170 310 K CB -0.124 32.366 32.500 -0.017 0.000 0.874 310 K HN 0.129 nan 8.250 nan 0.000 0.507 311 R N 1.130 121.607 120.500 -0.038 0.000 3.951 311 R HA -0.179 4.160 4.340 -0.001 0.000 0.352 311 R C -0.249 176.020 176.300 -0.053 0.000 1.178 311 R CA 1.594 57.666 56.100 -0.048 0.000 0.949 311 R CB -3.290 26.992 30.300 -0.030 0.000 1.452 311 R HN 0.517 nan 8.270 nan 0.000 0.540 312 D N 0.404 120.763 120.400 -0.067 0.000 2.456 312 D HA 0.451 5.090 4.640 -0.001 0.000 0.219 312 D C 0.332 176.582 176.300 -0.083 0.000 1.126 312 D CA 0.404 54.362 54.000 -0.069 0.000 0.890 312 D CB 1.340 42.095 40.800 -0.075 0.000 1.025 312 D HN 0.997 nan 8.370 nan 0.000 0.511 313 V N 2.487 122.364 119.914 -0.061 0.000 2.311 313 V HA 0.777 4.896 4.120 -0.001 0.000 0.275 313 V C 0.145 176.221 176.094 -0.029 0.000 1.022 313 V CA -0.395 61.875 62.300 -0.050 0.000 0.830 313 V CB 0.570 32.376 31.823 -0.029 0.000 1.012 313 V HN 0.548 nan 8.190 nan 0.000 0.452 314 T N 1.539 116.055 114.554 -0.064 0.000 2.858 314 T HA 0.587 4.937 4.350 -0.001 0.000 0.285 314 T C 0.707 175.356 174.700 -0.084 0.000 1.052 314 T CA -0.055 62.000 62.100 -0.075 0.000 1.009 314 T CB 1.552 70.281 68.868 -0.231 0.000 1.241 314 T HN 0.807 nan 8.240 nan 0.000 0.542 315 F N 0.430 120.312 119.950 -0.113 0.000 2.307 315 F HA 0.149 4.675 4.527 -0.001 0.000 0.301 315 F C 1.999 177.685 175.800 -0.190 0.000 1.076 315 F CA 0.490 58.294 58.000 -0.328 0.000 1.383 315 F CB -0.845 37.681 39.000 -0.790 0.000 1.055 315 F HN 0.265 nan 8.300 nan 0.000 0.526 316 K N 1.463 121.454 120.400 -0.681 0.000 2.152 316 K HA -0.171 4.149 4.320 -0.001 0.000 0.206 316 K C 2.409 178.986 176.600 -0.040 0.000 1.048 316 K CA 1.506 57.574 56.287 -0.365 0.000 0.933 316 K CB -1.363 30.879 32.500 -0.430 0.000 0.721 316 K HN 0.694 nan 8.250 nan 0.000 0.447 317 C N 0.732 120.016 119.300 -0.027 0.000 2.432 317 C HA -0.019 4.441 4.460 -0.001 0.000 0.280 317 C C 1.925 177.042 174.990 0.212 0.000 1.353 317 C CA 0.335 59.393 59.018 0.067 0.000 1.766 317 C CB -0.584 27.149 27.740 -0.012 0.000 1.924 317 C HN 0.281 nan 8.230 nan 0.000 0.509 318 D N 1.807 122.352 120.400 0.242 0.000 2.144 318 D HA -0.065 4.574 4.640 -0.001 0.000 0.199 318 D C 2.271 178.742 176.300 0.285 0.000 0.984 318 D CA 1.251 55.441 54.000 0.316 0.000 0.834 318 D CB -0.230 40.885 40.800 0.525 0.000 0.955 318 D HN 0.457 nan 8.370 nan 0.000 0.465 319 I N 0.247 120.986 120.570 0.281 0.000 2.179 319 I HA -0.221 3.949 4.170 -0.001 0.000 0.242 319 I C 2.456 178.715 176.117 0.236 0.000 1.088 319 I CA 0.759 62.202 61.300 0.238 0.000 1.357 319 I CB -1.340 36.788 38.000 0.212 0.000 1.051 319 I HN 0.280 nan 8.210 nan 0.000 0.409 320 W N 2.585 123.939 121.300 0.090 0.000 2.317 320 W HA -0.254 4.406 4.660 -0.000 0.000 0.318 320 W C 2.580 179.178 176.519 0.132 0.000 1.227 320 W CA 2.185 59.588 57.345 0.096 0.000 1.269 320 W CB -0.460 29.043 29.460 0.071 0.000 1.155 320 W HN 0.112 nan 8.180 nan 0.000 0.484 321 S N 0.945 116.898 115.700 0.423 0.000 2.368 321 S HA -0.150 4.320 4.470 -0.001 0.000 0.225 321 S C 2.128 176.845 174.600 0.195 0.000 1.030 321 S CA 1.714 60.121 58.200 0.344 0.000 0.999 321 S CB -0.851 62.527 63.200 0.296 0.000 0.844 321 S HN 0.383 nan 8.310 nan 0.000 0.459 322 A N 1.565 124.470 122.820 0.142 0.000 1.902 322 A HA 0.055 4.374 4.320 -0.001 0.000 0.217 322 A C 2.341 179.964 177.584 0.065 0.000 1.181 322 A CA 1.732 53.826 52.037 0.095 0.000 0.623 322 A CB -1.428 17.630 19.000 0.096 0.000 0.818 322 A HN 0.520 nan 8.150 nan 0.000 0.443 323 G N -0.491 108.314 108.800 0.009 0.000 2.418 323 G HA2 -0.134 3.825 3.960 -0.001 0.000 0.217 323 G HA3 -0.134 3.825 3.960 -0.001 0.000 0.217 323 G C 1.494 176.340 174.900 -0.090 0.000 1.158 323 G CA 1.302 46.352 45.100 -0.084 0.000 0.771 323 G HN 0.338 nan 8.290 nan 0.000 0.545 324 V N 0.515 120.360 119.914 -0.115 0.000 2.343 324 V HA -0.162 3.957 4.120 -0.001 0.000 0.247 324 V C 3.010 179.220 176.094 0.193 0.000 1.051 324 V CA 1.421 63.684 62.300 -0.061 0.000 1.036 324 V CB -0.384 31.411 31.823 -0.048 0.000 0.654 324 V HN 0.250 nan 8.190 nan 0.000 0.451 325 V N -0.486 119.600 119.914 0.287 0.000 2.295 325 V HA -0.350 3.769 4.120 -0.001 0.000 0.246 325 V C 2.345 178.573 176.094 0.224 0.000 1.049 325 V CA 2.567 65.061 62.300 0.324 0.000 1.024 325 V CB -0.579 31.355 31.823 0.184 0.000 0.648 325 V HN 0.521 nan 8.190 nan 0.000 0.447 326 M N -1.167 118.506 119.600 0.122 0.000 2.108 326 M HA -0.255 4.224 4.480 -0.001 0.000 0.261 326 M C 2.229 178.554 176.300 0.041 0.000 1.066 326 M CA 2.212 57.538 55.300 0.043 0.000 1.107 326 M CB -0.329 32.232 32.600 -0.065 0.000 1.356 326 M HN 0.475 nan 8.290 nan 0.000 0.406 327 Y N 0.078 120.348 120.300 -0.050 0.000 2.128 327 Y HA -0.310 4.240 4.550 -0.001 0.000 0.284 327 Y C 2.038 177.976 175.900 0.064 0.000 1.154 327 Y CA 2.324 60.385 58.100 -0.065 0.000 1.149 327 Y CB -0.567 37.788 38.460 -0.175 0.000 0.976 327 Y HN 0.250 nan 8.280 nan 0.000 0.505 328 F N -0.305 119.729 119.950 0.139 0.000 2.095 328 F HA -0.306 4.220 4.527 -0.001 0.000 0.298 328 F C 2.041 177.863 175.800 0.037 0.000 1.104 328 F CA 1.158 59.218 58.000 0.098 0.000 1.232 328 F CB -0.210 38.882 39.000 0.153 0.000 0.987 328 F HN 0.055 nan 8.300 nan 0.000 0.475 329 L N 0.080 121.367 121.223 0.107 0.000 2.083 329 L HA -0.271 4.069 4.340 -0.001 0.000 0.209 329 L C 2.238 179.110 176.870 0.003 0.000 1.083 329 L CA 1.097 55.937 54.840 0.000 0.000 0.752 329 L CB -0.460 41.630 42.059 0.051 0.000 0.899 329 L HN 0.254 nan 8.230 nan 0.000 0.433 330 L N -1.277 119.928 121.223 -0.029 0.000 2.162 330 L HA -0.079 4.260 4.340 -0.001 0.000 0.205 330 L C 2.507 179.311 176.870 -0.110 0.000 1.086 330 L CA 1.535 56.334 54.840 -0.069 0.000 0.778 330 L CB -0.399 41.577 42.059 -0.139 0.000 0.928 330 L HN 0.413 nan 8.230 nan 0.000 0.446 331 T N -5.231 109.221 114.554 -0.169 0.000 2.990 331 T HA 0.226 4.576 4.350 -0.001 0.000 0.249 331 T C 1.485 176.165 174.700 -0.033 0.000 1.039 331 T CA 0.570 62.566 62.100 -0.174 0.000 1.036 331 T CB 0.809 69.433 68.868 -0.407 0.000 0.994 331 T HN 0.344 nan 8.240 nan 0.000 0.489 332 G N 0.581 109.421 108.800 0.066 0.000 2.159 332 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.256 332 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.256 332 G C 0.150 175.246 174.900 0.325 0.000 0.977 332 G CA -0.042 45.154 45.100 0.160 0.000 0.652 332 G HN 0.790 nan 8.290 nan 0.000 0.531 333 C N -0.160 119.307 119.300 0.279 0.000 2.667 333 C HA 0.806 5.265 4.460 -0.001 0.000 0.323 333 C C 0.680 175.738 174.990 0.113 0.000 1.214 333 C CA -1.022 58.099 59.018 0.171 0.000 1.721 333 C CB 1.490 29.295 27.740 0.109 0.000 2.275 333 C HN 0.433 nan 8.230 nan 0.000 0.491 334 L N 2.735 123.830 121.223 -0.213 0.000 2.334 334 L HA 0.320 4.660 4.340 -0.001 0.000 0.277 334 L C -1.323 175.276 176.870 -0.452 0.000 1.075 334 L CA -1.178 53.416 54.840 -0.409 0.000 0.804 334 L CB 1.401 43.102 42.059 -0.596 0.000 1.174 334 L HN 0.520 nan 8.230 nan 0.000 0.438 335 P HA -0.090 nan 4.420 nan 0.000 0.219 335 P C -0.463 176.048 177.300 -1.315 0.000 1.150 335 P CA 1.270 63.380 63.100 -1.650 0.000 0.814 335 P CB 0.145 30.429 31.700 -2.361 0.000 0.787 336 F N -0.020 119.725 119.950 -0.340 0.000 2.500 336 F HA 0.367 4.894 4.527 -0.001 0.000 0.349 336 F C 0.495 176.193 175.800 -0.170 0.000 1.127 336 F CA -0.967 56.911 58.000 -0.203 0.000 0.998 336 F CB 0.995 39.921 39.000 -0.124 0.000 1.237 336 F HN -0.326 nan 8.300 nan 0.000 0.439 337 T N -0.231 114.318 114.554 -0.008 0.000 2.895 337 T HA 0.918 5.267 4.350 -0.001 0.000 0.283 337 T C -0.141 174.560 174.700 0.002 0.000 1.014 337 T CA -0.879 61.203 62.100 -0.030 0.000 1.037 337 T CB 1.942 70.776 68.868 -0.058 0.000 1.006 337 T HN 0.895 nan 8.240 nan 0.000 0.468 338 G N 0.324 109.123 108.800 -0.002 0.000 2.746 338 G HA2 0.472 4.431 3.960 -0.001 0.000 0.297 338 G HA3 0.472 4.431 3.960 -0.001 0.000 0.297 338 G C 0.543 175.443 174.900 0.001 0.000 1.426 338 G CA -0.243 44.858 45.100 0.001 0.000 0.989 338 G HN 0.928 nan 8.290 nan 0.000 0.520 339 T N -2.060 112.494 114.554 -0.001 0.000 3.072 339 T HA 0.233 4.583 4.350 -0.001 0.000 0.266 339 T C 1.183 175.887 174.700 0.005 0.000 1.127 339 T CA 1.232 63.333 62.100 0.002 0.000 1.107 339 T CB -0.249 68.619 68.868 -0.000 0.000 0.910 339 T HN 1.437 nan 8.240 nan 0.000 0.513 340 S N -0.616 115.086 115.700 0.004 0.000 2.638 340 S HA 0.566 5.035 4.470 -0.001 0.000 0.274 340 S C 0.444 175.050 174.600 0.011 0.000 1.157 340 S CA -0.709 57.495 58.200 0.008 0.000 0.826 340 S CB 1.433 64.634 63.200 0.002 0.000 1.139 340 S HN 0.060 nan 8.310 nan 0.000 0.474 341 L N 1.329 122.565 121.223 0.023 0.000 2.042 341 L HA 0.054 4.393 4.340 -0.001 0.000 0.210 341 L C 2.251 179.116 176.870 -0.009 0.000 1.076 341 L CA 2.238 57.101 54.840 0.038 0.000 0.749 341 L CB -1.070 41.028 42.059 0.066 0.000 0.893 341 L HN 0.892 nan 8.230 nan 0.000 0.432 342 E N -0.212 119.974 120.200 -0.024 0.000 2.085 342 E HA -0.276 4.073 4.350 -0.001 0.000 0.194 342 E C 2.142 178.691 176.600 -0.085 0.000 0.994 342 E CA 1.617 57.980 56.400 -0.062 0.000 0.801 342 E CB -0.218 29.458 29.700 -0.040 0.000 0.743 342 E HN 0.671 nan 8.360 nan 0.000 0.453 343 E N 0.135 120.303 120.200 -0.053 0.000 2.072 343 E HA -0.166 4.183 4.350 -0.001 0.000 0.191 343 E C 1.965 178.527 176.600 -0.064 0.000 0.985 343 E CA 1.150 57.522 56.400 -0.048 0.000 0.801 343 E CB 0.122 29.808 29.700 -0.022 0.000 0.750 343 E HN 0.085 nan 8.360 nan 0.000 0.452 344 V N 1.351 121.232 119.914 -0.056 0.000 2.295 344 V HA -0.301 3.819 4.120 -0.001 0.000 0.246 344 V C 2.623 178.593 176.094 -0.207 0.000 1.049 344 V CA 2.309 64.578 62.300 -0.051 0.000 1.024 344 V CB -0.676 31.163 31.823 0.026 0.000 0.648 344 V HN 0.417 nan 8.190 nan 0.000 0.447 345 Q N -0.668 118.914 119.800 -0.364 0.000 2.030 345 Q HA -0.274 4.066 4.340 -0.001 0.000 0.204 345 Q C 2.375 178.035 176.000 -0.567 0.000 0.986 345 Q CA 1.901 57.195 55.803 -0.848 0.000 0.843 345 Q CB -0.110 28.016 28.738 -1.021 0.000 0.904 345 Q HN 0.568 nan 8.270 nan 0.000 0.420 346 Q N 0.594 120.219 119.800 -0.291 0.000 2.084 346 Q HA -0.122 4.218 4.340 -0.001 0.000 0.202 346 Q C 1.943 177.904 176.000 -0.065 0.000 0.978 346 Q CA 1.351 57.099 55.803 -0.091 0.000 0.844 346 Q CB -0.180 28.547 28.738 -0.019 0.000 0.898 346 Q HN 0.395 nan 8.270 nan 0.000 0.426 347 K N 0.433 120.764 120.400 -0.115 0.000 2.026 347 K HA -0.081 4.239 4.320 -0.001 0.000 0.208 347 K C 2.077 178.471 176.600 -0.343 0.000 1.048 347 K CA 1.252 57.493 56.287 -0.076 0.000 0.929 347 K CB -0.174 32.355 32.500 0.049 0.000 0.713 347 K HN 0.159 nan 8.250 nan 0.000 0.439 348 A N 0.756 123.153 122.820 -0.704 0.000 1.972 348 A HA -0.146 4.174 4.320 -0.001 0.000 0.219 348 A C 2.148 179.356 177.584 -0.627 0.000 1.169 348 A CA 2.029 53.376 52.037 -1.150 0.000 0.635 348 A CB -0.745 17.793 19.000 -0.769 0.000 0.810 348 A HN 0.294 nan 8.150 nan 0.000 0.446 349 T N -1.976 112.247 114.554 -0.553 0.000 2.851 349 T HA -0.024 4.325 4.350 -0.001 0.000 0.262 349 T C 1.341 175.633 174.700 -0.679 0.000 1.043 349 T CA 1.685 63.375 62.100 -0.684 0.000 1.140 349 T CB -0.279 68.056 68.868 -0.890 0.000 0.872 349 T HN 0.626 nan 8.240 nan 0.000 0.446 350 Y N 0.579 120.797 120.300 -0.137 0.000 2.452 350 Y HA 0.442 4.992 4.550 -0.001 0.000 0.262 350 Y C 1.083 176.976 175.900 -0.011 0.000 1.089 350 Y CA -0.474 57.589 58.100 -0.063 0.000 1.262 350 Y CB 0.350 38.770 38.460 -0.067 0.000 1.236 350 Y HN -0.005 nan 8.280 nan 0.000 0.512 351 K N 1.302 121.776 120.400 0.124 0.000 2.138 351 K HA 0.467 4.787 4.320 -0.001 0.000 0.263 351 K C -0.189 176.536 176.600 0.208 0.000 0.965 351 K CA -0.762 55.613 56.287 0.146 0.000 0.868 351 K CB 0.520 33.100 32.500 0.133 0.000 1.083 351 K HN -0.013 nan 8.250 nan 0.000 0.443 352 E N 2.422 122.714 120.200 0.154 0.000 2.331 352 E HA 0.275 4.624 4.350 -0.001 0.000 0.272 352 E C -2.108 174.472 176.600 -0.033 0.000 1.036 352 E CA -1.680 54.797 56.400 0.128 0.000 0.864 352 E CB 1.021 30.804 29.700 0.138 0.000 1.035 352 E HN 0.486 nan 8.360 nan 0.000 0.408 353 P HA -0.002 nan 4.420 nan 0.000 0.269 353 P C -0.076 176.874 177.300 -0.583 0.000 1.215 353 P CA -0.307 62.391 63.100 -0.671 0.000 0.780 353 P CB 0.409 31.401 31.700 -1.179 0.000 0.898 354 N N 1.593 120.086 118.700 -0.346 0.000 2.416 354 N HA -0.043 4.696 4.740 -0.001 0.000 0.271 354 N C -0.143 175.277 175.510 -0.149 0.000 1.245 354 N CA 0.398 53.346 53.050 -0.169 0.000 0.940 354 N CB -0.246 38.197 38.487 -0.073 0.000 1.175 354 N HN 0.295 nan 8.380 nan 0.000 0.483 355 Y N 1.636 121.963 120.300 0.046 0.000 2.511 355 Y HA 0.312 4.862 4.550 -0.001 0.000 0.279 355 Y C 1.210 177.097 175.900 -0.023 0.000 1.157 355 Y CA 0.238 58.350 58.100 0.021 0.000 1.300 355 Y CB 0.147 38.612 38.460 0.008 0.000 1.052 355 Y HN 0.556 nan 8.280 nan 0.000 0.529 362 L N 0.475 121.683 121.223 -0.025 0.000 2.343 362 L HA 0.690 5.029 4.340 -0.001 0.000 0.275 362 L C 1.095 177.956 176.870 -0.014 0.000 1.056 362 L CA -0.722 54.098 54.840 -0.032 0.000 0.804 362 L CB 1.274 43.284 42.059 -0.082 0.000 1.203 362 L HN 0.235 nan 8.230 nan 0.000 0.440 363 T N -1.598 112.965 114.554 0.014 0.000 2.926 363 T HA 0.151 4.500 4.350 -0.001 0.000 0.307 363 T C -1.805 172.892 174.700 -0.005 0.000 1.059 363 T CA -1.357 60.763 62.100 0.034 0.000 1.122 363 T CB 0.797 69.728 68.868 0.106 0.000 0.972 363 T HN 0.393 nan 8.240 nan 0.000 0.545 364 P HA -0.168 nan 4.420 nan 0.000 0.218 364 P C 1.615 178.904 177.300 -0.018 0.000 1.152 364 P CA 1.083 64.171 63.100 -0.019 0.000 0.857 364 P CB 0.098 31.800 31.700 0.004 0.000 0.787 365 Q N -1.003 118.826 119.800 0.049 0.000 2.172 365 Q HA 0.022 4.362 4.340 -0.001 0.000 0.200 365 Q C 2.091 178.046 176.000 -0.074 0.000 0.964 365 Q CA 1.467 57.345 55.803 0.125 0.000 0.855 365 Q CB -1.119 27.777 28.738 0.263 0.000 0.918 365 Q HN 0.129 nan 8.270 nan 0.000 0.444 366 A N -0.726 121.938 122.820 -0.259 0.000 1.873 366 A HA -0.132 4.188 4.320 -0.001 0.000 0.215 366 A C 2.190 179.465 177.584 -0.514 0.000 1.186 366 A CA 1.629 53.218 52.037 -0.746 0.000 0.616 366 A CB -0.872 17.767 19.000 -0.601 0.000 0.823 366 A HN 0.228 nan 8.150 nan 0.000 0.442 367 V N 0.620 120.343 119.914 -0.319 0.000 2.332 367 V HA -0.307 3.812 4.120 -0.001 0.000 0.248 367 V C 2.294 178.177 176.094 -0.352 0.000 1.055 367 V CA 2.582 64.673 62.300 -0.347 0.000 1.038 367 V CB -0.966 30.663 31.823 -0.324 0.000 0.651 367 V HN 0.768 nan 8.190 nan 0.000 0.450 368 D N -0.359 119.912 120.400 -0.216 0.000 2.123 368 D HA -0.205 4.434 4.640 -0.001 0.000 0.196 368 D C 1.970 178.208 176.300 -0.103 0.000 0.992 368 D CA 1.303 55.248 54.000 -0.091 0.000 0.833 368 D CB -0.091 40.760 40.800 0.085 0.000 0.954 368 D HN 0.285 nan 8.370 nan 0.000 0.455 369 L N 0.189 121.206 121.223 -0.342 0.000 2.056 369 L HA 0.000 4.340 4.340 -0.001 0.000 0.207 369 L C 2.004 178.697 176.870 -0.295 0.000 1.078 369 L CA 1.407 55.934 54.840 -0.521 0.000 0.749 369 L CB -0.665 40.808 42.059 -0.976 0.000 0.901 369 L HN 0.213 nan 8.230 nan 0.000 0.433 370 L N -0.550 120.491 121.223 -0.303 0.000 1.989 370 L HA -0.272 4.067 4.340 -0.001 0.000 0.211 370 L C 2.606 179.441 176.870 -0.058 0.000 1.071 370 L CA 1.720 56.474 54.840 -0.144 0.000 0.749 370 L CB -0.649 41.400 42.059 -0.016 0.000 0.890 370 L HN 0.206 nan 8.230 nan 0.000 0.431 371 K N -0.486 119.846 120.400 -0.114 0.000 2.074 371 K HA -0.245 4.075 4.320 -0.001 0.000 0.209 371 K C 2.229 178.837 176.600 0.014 0.000 1.048 371 K CA 1.613 57.872 56.287 -0.047 0.000 0.926 371 K CB -0.129 32.276 32.500 -0.159 0.000 0.713 371 K HN 0.383 nan 8.250 nan 0.000 0.444 372 Q N 0.009 119.811 119.800 0.003 0.000 2.016 372 Q HA -0.099 4.241 4.340 -0.001 0.000 0.200 372 Q C 2.159 178.199 176.000 0.067 0.000 0.978 372 Q CA 1.547 57.382 55.803 0.054 0.000 0.833 372 Q CB -0.057 28.733 28.738 0.086 0.000 0.895 372 Q HN 0.340 nan 8.270 nan 0.000 0.427 373 M N 0.148 119.764 119.600 0.027 0.000 2.279 373 M HA -0.128 4.351 4.480 -0.001 0.000 0.264 373 M C 1.267 177.580 176.300 0.022 0.000 1.062 373 M CA 1.133 56.455 55.300 0.037 0.000 1.099 373 M CB 0.086 32.678 32.600 -0.013 0.000 1.394 373 M HN 0.159 nan 8.290 nan 0.000 0.426 374 L N -0.374 120.823 121.223 -0.044 0.000 2.791 374 L HA 0.146 4.485 4.340 -0.001 0.000 0.239 374 L C 0.193 177.190 176.870 0.212 0.000 1.203 374 L CA -0.439 54.301 54.840 -0.167 0.000 1.002 374 L CB -0.321 41.528 42.059 -0.350 0.000 1.295 374 L HN -0.003 nan 8.230 nan 0.000 0.504 375 T N 0.981 115.674 114.554 0.231 0.000 2.871 375 T HA -0.015 4.335 4.350 -0.001 0.000 0.296 375 T C 1.366 176.248 174.700 0.303 0.000 0.998 375 T CA -0.074 62.161 62.100 0.226 0.000 1.162 375 T CB 0.882 69.837 68.868 0.144 0.000 0.947 375 T HN 0.152 nan 8.240 nan 0.000 0.536 376 K N 2.069 122.603 120.400 0.223 0.000 2.032 376 K HA -0.087 4.232 4.320 -0.001 0.000 0.209 376 K C 0.816 177.408 176.600 -0.013 0.000 1.048 376 K CA 0.983 57.323 56.287 0.089 0.000 0.927 376 K CB -0.142 32.356 32.500 -0.002 0.000 0.712 376 K HN 0.564 nan 8.250 nan 0.000 0.441 377 D N 1.710 122.116 120.400 0.011 0.000 2.338 377 D HA 0.032 4.672 4.640 -0.001 0.000 0.255 377 D C -1.554 174.741 176.300 -0.008 0.000 1.237 377 D CA -2.088 51.901 54.000 -0.018 0.000 0.883 377 D CB 1.327 42.124 40.800 -0.005 0.000 1.087 377 D HN -0.087 nan 8.370 nan 0.000 0.485 378 P HA -0.170 nan 4.420 nan 0.000 0.216 378 P C 0.991 178.252 177.300 -0.066 0.000 1.150 378 P CA 0.905 63.964 63.100 -0.069 0.000 0.837 378 P CB 0.521 32.142 31.700 -0.132 0.000 0.786 379 E N -0.104 120.065 120.200 -0.051 0.000 2.130 379 E HA -0.172 4.177 4.350 -0.001 0.000 0.196 379 E C 1.948 178.549 176.600 0.002 0.000 0.998 379 E CA 1.057 57.440 56.400 -0.029 0.000 0.806 379 E CB -0.213 29.476 29.700 -0.018 0.000 0.738 379 E HN 0.301 nan 8.360 nan 0.000 0.459 380 R N 0.398 120.907 120.500 0.015 0.000 2.312 380 R HA 0.129 4.468 4.340 -0.001 0.000 0.205 380 R C 0.967 177.302 176.300 0.058 0.000 0.904 380 R CA -0.143 55.979 56.100 0.038 0.000 1.052 380 R CB 0.021 30.345 30.300 0.039 0.000 1.014 380 R HN 0.010 nan 8.270 nan 0.000 0.503 381 R N 2.889 123.423 120.500 0.057 0.000 2.442 381 R HA 0.110 4.450 4.340 -0.001 0.000 0.291 381 R C -2.121 174.232 176.300 0.089 0.000 1.069 381 R CA -1.328 54.823 56.100 0.085 0.000 1.022 381 R CB 0.575 30.931 30.300 0.094 0.000 0.976 381 R HN -0.096 nan 8.270 nan 0.000 0.443 382 P HA 0.006 nan 4.420 nan 0.000 0.272 382 P C -0.663 176.743 177.300 0.178 0.000 1.230 382 P CA -0.273 62.913 63.100 0.143 0.000 0.788 382 P CB 1.081 32.877 31.700 0.160 0.000 0.949 383 S N 0.697 116.526 115.700 0.215 0.000 2.617 383 S HA 0.329 4.799 4.470 -0.001 0.000 0.259 383 S C 1.570 176.306 174.600 0.227 0.000 1.301 383 S CA 0.032 58.404 58.200 0.287 0.000 0.984 383 S CB 0.078 63.441 63.200 0.273 0.000 0.954 383 S HN 0.538 nan 8.310 nan 0.000 0.572 384 A N 1.138 124.097 122.820 0.231 0.000 1.902 384 A HA 0.182 4.501 4.320 -0.001 0.000 0.217 384 A C 2.427 180.057 177.584 0.077 0.000 1.181 384 A CA 1.743 53.859 52.037 0.132 0.000 0.623 384 A CB -1.755 17.277 19.000 0.054 0.000 0.818 384 A HN 1.351 nan 8.150 nan 0.000 0.443 385 A N -0.774 122.091 122.820 0.074 0.000 1.908 385 A HA -0.240 4.079 4.320 -0.001 0.000 0.218 385 A C 2.130 179.820 177.584 0.178 0.000 1.181 385 A CA 1.803 53.885 52.037 0.076 0.000 0.627 385 A CB -0.578 18.466 19.000 0.074 0.000 0.818 385 A HN 0.657 nan 8.150 nan 0.000 0.445 386 Q N -0.699 119.216 119.800 0.193 0.000 2.050 386 Q HA -0.117 4.223 4.340 -0.001 0.000 0.202 386 Q C 2.150 178.309 176.000 0.266 0.000 0.980 386 Q CA 1.671 57.614 55.803 0.233 0.000 0.840 386 Q CB -0.342 28.504 28.738 0.179 0.000 0.898 386 Q HN 0.473 nan 8.270 nan 0.000 0.424 387 V N 0.936 120.989 119.914 0.233 0.000 2.332 387 V HA -0.256 3.863 4.120 -0.001 0.000 0.248 387 V C 2.099 178.384 176.094 0.317 0.000 1.055 387 V CA 1.210 63.688 62.300 0.296 0.000 1.038 387 V CB -0.449 31.525 31.823 0.252 0.000 0.651 387 V HN 0.382 nan 8.190 nan 0.000 0.450 388 L N -0.422 120.832 121.223 0.051 0.000 2.187 388 L HA -0.195 4.145 4.340 -0.001 0.000 0.213 388 L C 2.181 178.983 176.870 -0.114 0.000 1.100 388 L CA 1.965 56.657 54.840 -0.248 0.000 0.765 388 L CB -1.594 40.264 42.059 -0.336 0.000 0.904 388 L HN 0.492 nan 8.230 nan 0.000 0.437 389 H N -2.947 116.202 119.070 0.132 0.000 2.551 389 H HA 0.037 4.593 4.556 -0.001 0.000 0.266 389 H C 0.822 176.281 175.328 0.220 0.000 0.977 389 H CA -0.126 56.004 56.048 0.137 0.000 1.163 389 H CB 0.041 29.853 29.762 0.084 0.000 1.381 389 H HN 0.220 nan 8.280 nan 0.000 0.581 390 H N 1.018 120.308 119.070 0.367 0.000 2.948 390 H HA -0.098 4.458 4.556 -0.001 0.000 0.351 390 H C 1.428 176.942 175.328 0.310 0.000 1.079 390 H CA 0.543 56.793 56.048 0.337 0.000 1.407 390 H CB 0.991 30.976 29.762 0.371 0.000 1.373 390 H HN 0.366 nan 8.280 nan 0.000 0.605 391 E N 3.757 124.028 120.200 0.119 0.000 2.153 391 E HA -0.183 4.167 4.350 -0.001 0.000 0.194 391 E C 1.997 178.783 176.600 0.310 0.000 0.988 391 E CA 1.459 57.966 56.400 0.177 0.000 0.811 391 E CB -0.386 29.337 29.700 0.038 0.000 0.746 391 E HN 0.712 nan 8.360 nan 0.000 0.466 392 W N -0.069 121.414 121.300 0.305 0.000 2.342 392 W HA -0.164 4.496 4.660 -0.001 0.000 0.297 392 W C 1.291 177.736 176.519 -0.123 0.000 1.213 392 W CA 1.682 59.017 57.345 -0.018 0.000 1.251 392 W CB -0.490 28.809 29.460 -0.269 0.000 1.136 392 W HN 0.121 nan 8.180 nan 0.000 0.526 393 F N 0.384 120.356 119.950 0.038 0.000 2.502 393 F HA -0.021 4.505 4.527 -0.001 0.000 0.298 393 F C 2.201 177.914 175.800 -0.146 0.000 1.111 393 F CA 1.278 59.172 58.000 -0.177 0.000 1.445 393 F CB -0.349 38.636 39.000 -0.024 0.000 1.081 393 F HN -0.206 nan 8.300 nan 0.000 0.558 394 K N 0.169 120.625 120.400 0.093 0.000 2.186 394 K HA -0.097 4.222 4.320 -0.001 0.000 0.202 394 K C 2.040 178.631 176.600 -0.015 0.000 1.052 394 K CA 1.121 57.437 56.287 0.048 0.000 0.965 394 K CB -0.061 32.483 32.500 0.074 0.000 0.746 394 K HN 0.402 nan 8.250 nan 0.000 0.457 395 Q N 0.300 120.069 119.800 -0.052 0.000 2.297 395 Q HA 0.205 4.545 4.340 -0.001 0.000 0.203 395 Q C 0.873 176.808 176.000 -0.110 0.000 0.931 395 Q CA 0.180 55.948 55.803 -0.058 0.000 0.885 395 Q CB 0.039 28.765 28.738 -0.019 0.000 0.991 395 Q HN 0.051 nan 8.270 nan 0.000 0.498 396 A N 0.000 122.683 122.820 -0.229 0.000 2.254 396 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 396 A CA 0.000 51.886 52.037 -0.252 0.000 0.836 396 A CB 0.000 18.691 19.000 -0.516 0.000 0.831 396 A HN 0.000 nan 8.150 nan 0.000 0.486