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 3lmu_1_H DATA FIRST_RESID 1 DATA SEQUENCE MRVVIQRVKG AILSVXXXXX XXXXXXLEII SEIKNGLICF LGIHKNDTWE DATA SEQUENCE DALYIIRKCL NLRLWNNDNK TWDKNVKDLN YELLIVSQFT LFGNTKKGNK DATA SEQUENCE PDFHLAKEPN EALIFYNKII DEFKKQYNDD KIKIGKFGNY MNIDVTNDGP DATA SEQUENCE VTIYIDTHD 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.312 176.300 0.019 0.000 1.140 1 M CA 0.000 55.320 55.300 0.033 0.000 0.988 1 M CB 0.000 32.584 32.600 -0.026 0.000 1.302 2 R N 1.380 121.902 120.500 0.038 0.000 2.460 2 R HA 0.942 5.282 4.340 0.000 0.000 0.303 2 R C -0.649 175.622 176.300 -0.047 0.000 0.968 2 R CA -0.843 55.184 56.100 -0.122 0.000 0.889 2 R CB 2.606 32.773 30.300 -0.222 0.000 1.123 2 R HN 1.004 nan 8.270 nan 0.000 0.455 3 V N 3.396 123.266 119.914 -0.072 0.000 2.735 3 V HA 0.537 4.657 4.120 0.000 0.000 0.310 3 V C -1.166 174.960 176.094 0.052 0.000 1.061 3 V CA -0.698 61.622 62.300 0.033 0.000 0.913 3 V CB 2.241 34.096 31.823 0.053 0.000 1.005 3 V HN 0.466 nan 8.190 nan 0.000 0.428 4 V N 7.850 127.873 119.914 0.182 0.000 2.378 4 V HA 0.507 4.627 4.120 0.000 0.000 0.288 4 V C -0.055 176.195 176.094 0.260 0.000 1.016 4 V CA -0.356 62.081 62.300 0.229 0.000 0.840 4 V CB 1.458 33.400 31.823 0.199 0.000 0.994 4 V HN 0.723 nan 8.190 nan 0.000 0.431 5 I N 4.934 125.597 120.570 0.154 0.000 2.359 5 I HA 0.420 4.590 4.170 0.000 0.000 0.294 5 I C -0.301 175.878 176.117 0.102 0.000 0.987 5 I CA -0.469 60.897 61.300 0.109 0.000 1.225 5 I CB 1.584 39.612 38.000 0.048 0.000 1.366 5 I HN 0.446 nan 8.210 nan 0.000 0.466 6 Q N 6.128 125.988 119.800 0.100 0.000 2.333 6 Q HA 0.373 4.713 4.340 0.000 0.000 0.268 6 Q C -0.548 175.449 176.000 -0.004 0.000 1.007 6 Q CA -0.708 55.136 55.803 0.069 0.000 0.810 6 Q CB 2.396 31.216 28.738 0.137 0.000 1.264 6 Q HN 0.507 nan 8.270 nan 0.000 0.452 7 R N 1.693 122.151 120.500 -0.069 0.000 2.370 7 R HA 0.312 4.652 4.340 0.000 0.000 0.309 7 R C -0.070 176.191 176.300 -0.065 0.000 1.059 7 R CA -0.054 55.952 56.100 -0.156 0.000 0.981 7 R CB 0.264 30.373 30.300 -0.319 0.000 0.972 7 R HN 0.469 nan 8.270 nan 0.000 0.437 8 V N 1.442 121.347 119.914 -0.016 0.000 3.001 8 V HA 0.445 4.565 4.120 0.000 0.000 0.314 8 V C 0.174 176.265 176.094 -0.006 0.000 1.099 8 V CA -0.796 61.502 62.300 -0.003 0.000 0.989 8 V CB 2.430 34.254 31.823 0.001 0.000 1.040 8 V HN 0.747 nan 8.190 nan 0.000 0.434 9 K N 1.641 122.030 120.400 -0.019 0.000 2.334 9 K HA 0.455 4.775 4.320 0.000 0.000 0.195 9 K C 0.623 177.193 176.600 -0.050 0.000 1.045 9 K CA 1.000 57.263 56.287 -0.041 0.000 1.004 9 K CB 1.028 33.515 32.500 -0.022 0.000 0.837 9 K HN 1.172 nan 8.250 nan 0.000 0.510 10 G N 0.302 109.084 108.800 -0.031 0.000 2.596 10 G HA2 0.516 4.476 3.960 0.000 0.000 0.296 10 G HA3 0.516 4.476 3.960 0.000 0.000 0.296 10 G C -1.949 172.940 174.900 -0.018 0.000 1.513 10 G CA -0.431 44.652 45.100 -0.028 0.000 0.851 10 G HN 0.105 nan 8.290 nan 0.000 0.548 11 A N 1.130 123.936 122.820 -0.023 0.000 2.427 11 A HA 0.838 5.158 4.320 0.000 0.000 0.298 11 A C -0.853 176.718 177.584 -0.021 0.000 1.036 11 A CA -0.551 51.473 52.037 -0.021 0.000 0.701 11 A CB 1.088 20.064 19.000 -0.039 0.000 1.250 11 A HN 0.857 nan 8.150 nan 0.000 0.412 12 I N 2.606 123.169 120.570 -0.012 0.000 2.389 12 I HA 0.416 4.586 4.170 0.000 0.000 0.288 12 I C -0.675 175.436 176.117 -0.010 0.000 0.999 12 I CA -0.482 60.812 61.300 -0.010 0.000 1.129 12 I CB 1.769 39.768 38.000 -0.003 0.000 1.288 12 I HN 0.617 nan 8.210 nan 0.000 0.444 13 L N 6.254 127.468 121.223 -0.015 0.000 2.307 13 L HA 0.639 4.979 4.340 0.000 0.000 0.284 13 L C -0.509 176.358 176.870 -0.005 0.000 1.023 13 L CA 0.240 55.069 54.840 -0.018 0.000 0.810 13 L CB 1.330 43.372 42.059 -0.029 0.000 1.231 13 L HN 0.717 nan 8.230 nan 0.000 0.423 14 S N 3.142 118.840 115.700 -0.003 0.000 2.651 14 S HA 0.860 5.330 4.470 0.000 0.000 0.279 14 S C -0.912 173.710 174.600 0.036 0.000 1.148 14 S CA -0.652 57.560 58.200 0.020 0.000 0.837 14 S CB 2.037 65.256 63.200 0.032 0.000 1.138 14 S HN 0.553 nan 8.310 nan 0.000 0.478 28 E N 5.126 125.352 120.200 0.043 0.000 2.272 28 E HA 0.498 4.848 4.350 0.000 0.000 0.269 28 E C -1.277 175.342 176.600 0.031 0.000 0.877 28 E CA -0.745 55.675 56.400 0.033 0.000 0.755 28 E CB 2.314 32.032 29.700 0.030 0.000 1.192 28 E HN 0.566 nan 8.360 nan 0.000 0.422 29 I N 6.087 126.671 120.570 0.023 0.000 2.496 29 I HA 0.117 4.287 4.170 0.000 0.000 0.285 29 I C 1.182 177.309 176.117 0.017 0.000 1.080 29 I CA 0.122 61.432 61.300 0.017 0.000 1.404 29 I CB 0.778 38.785 38.000 0.012 0.000 1.403 29 I HN 0.648 nan 8.210 nan 0.000 0.539 30 I N 2.553 123.132 120.570 0.015 0.000 4.240 30 I HA 0.320 4.490 4.170 0.000 0.000 0.331 30 I C 0.168 176.291 176.117 0.011 0.000 1.381 30 I CA -0.030 61.280 61.300 0.017 0.000 1.136 30 I CB 0.698 38.713 38.000 0.025 0.000 1.137 30 I HN 0.559 nan 8.210 nan 0.000 0.411 31 S N 0.534 116.235 115.700 0.003 0.000 2.606 31 S HA 0.413 4.883 4.470 0.000 0.000 0.290 31 S C -1.340 173.253 174.600 -0.013 0.000 1.103 31 S CA -0.569 57.628 58.200 -0.005 0.000 0.870 31 S CB 1.649 64.845 63.200 -0.006 0.000 1.077 31 S HN 0.437 nan 8.310 nan 0.000 0.448 32 E N 2.861 123.051 120.200 -0.017 0.000 2.294 32 E HA 0.584 4.934 4.350 0.000 0.000 0.272 32 E C -0.912 175.673 176.600 -0.025 0.000 0.896 32 E CA -0.892 55.496 56.400 -0.020 0.000 0.802 32 E CB 1.244 30.936 29.700 -0.013 0.000 1.267 32 E HN 0.850 nan 8.360 nan 0.000 0.406 33 I N 0.482 121.034 120.570 -0.031 0.000 2.750 33 I HA 0.786 4.956 4.170 0.000 0.000 0.308 33 I C 0.234 176.332 176.117 -0.031 0.000 1.016 33 I CA -0.544 60.737 61.300 -0.031 0.000 1.098 33 I CB 1.595 39.573 38.000 -0.036 0.000 1.279 33 I HN 0.510 nan 8.210 nan 0.000 0.454 34 K N 3.708 124.087 120.400 -0.034 0.000 3.861 34 K HA 0.374 4.694 4.320 0.000 0.000 0.225 34 K C 0.358 176.899 176.600 -0.098 0.000 1.097 34 K CA -0.163 56.093 56.287 -0.052 0.000 1.792 34 K CB -0.846 31.629 32.500 -0.042 0.000 2.642 34 K HN 0.825 nan 8.250 nan 0.000 0.702 35 N N 1.079 119.657 118.700 -0.202 0.000 2.411 35 N HA 0.350 5.090 4.740 0.000 0.000 0.261 35 N C 0.322 175.601 175.510 -0.385 0.000 1.248 35 N CA 1.227 54.004 53.050 -0.456 0.000 0.885 35 N CB 0.653 38.502 38.487 -1.063 0.000 1.062 35 N HN 0.888 nan 8.380 nan 0.000 0.471 36 G N 1.000 109.762 108.800 -0.063 0.000 2.368 36 G HA2 0.161 4.121 3.960 0.000 0.000 0.269 36 G HA3 0.161 4.121 3.960 0.000 0.000 0.269 36 G C -1.732 173.343 174.900 0.292 0.000 1.291 36 G CA -0.822 44.429 45.100 0.252 0.000 0.903 36 G HN 0.352 nan 8.290 nan 0.000 0.483 37 L N 0.843 122.198 121.223 0.220 0.000 2.322 37 L HA 0.653 4.993 4.340 0.000 0.000 0.281 37 L C -0.267 176.596 176.870 -0.011 0.000 1.014 37 L CA -0.807 54.098 54.840 0.107 0.000 0.815 37 L CB 1.946 44.081 42.059 0.128 0.000 1.247 37 L HN 0.579 nan 8.230 nan 0.000 0.421 38 I N 2.632 123.163 120.570 -0.066 0.000 2.336 38 I HA 0.339 4.509 4.170 0.000 0.000 0.292 38 I C -0.853 175.090 176.117 -0.290 0.000 0.991 38 I CA -0.186 60.983 61.300 -0.218 0.000 1.227 38 I CB 0.877 38.709 38.000 -0.280 0.000 1.366 38 I HN 0.644 nan 8.210 nan 0.000 0.466 39 C N 7.410 126.504 119.300 -0.344 0.000 2.316 39 C HA 0.445 4.905 4.460 0.000 0.000 0.324 39 C C -0.394 174.428 174.990 -0.281 0.000 1.226 39 C CA -0.778 58.121 59.018 -0.199 0.000 1.450 39 C CB -0.216 27.499 27.740 -0.043 0.000 2.123 39 C HN 0.551 nan 8.230 nan 0.000 0.454 40 F N 3.801 123.765 119.950 0.023 0.000 2.413 40 F HA 0.431 4.958 4.527 0.000 0.000 0.359 40 F C 0.256 176.076 175.800 0.033 0.000 1.122 40 F CA -0.572 57.434 58.000 0.010 0.000 1.160 40 F CB 0.385 39.370 39.000 -0.026 0.000 1.146 40 F HN 0.305 nan 8.300 nan 0.000 0.514 41 L N 3.713 125.053 121.223 0.195 0.000 2.282 41 L HA 0.667 5.007 4.340 0.000 0.000 0.288 41 L C 0.101 177.083 176.870 0.188 0.000 1.033 41 L CA -0.703 54.257 54.840 0.201 0.000 0.807 41 L CB 1.119 43.349 42.059 0.284 0.000 1.209 41 L HN 0.613 nan 8.230 nan 0.000 0.423 42 G N 5.750 114.633 108.800 0.139 0.000 2.547 42 G HA2 0.579 4.539 3.960 0.000 0.000 0.327 42 G HA3 0.579 4.539 3.960 0.000 0.000 0.327 42 G C -0.227 175.018 174.900 0.576 0.000 1.118 42 G CA 0.032 45.240 45.100 0.181 0.000 1.022 42 G HN 0.866 nan 8.290 nan 0.000 0.464 43 I N 2.415 123.299 120.570 0.523 0.000 2.529 43 I HA 0.629 4.799 4.170 0.000 0.000 0.284 43 I C 0.094 176.312 176.117 0.169 0.000 1.082 43 I CA -1.001 60.470 61.300 0.285 0.000 1.406 43 I CB 0.780 38.837 38.000 0.094 0.000 1.405 43 I HN 0.785 nan 8.210 nan 0.000 0.548 44 H N 4.981 123.888 119.070 -0.272 0.000 2.489 44 H HA 0.553 5.109 4.556 -0.000 0.000 0.343 44 H C 1.141 176.271 175.328 -0.330 0.000 1.086 44 H CA 0.218 55.896 56.048 -0.617 0.000 1.198 44 H CB 1.742 31.103 29.762 -0.669 0.000 1.490 44 H HN 0.968 nan 8.280 nan 0.000 0.504 45 K N 3.623 123.481 120.400 -0.903 0.000 2.108 45 K HA -0.276 4.044 4.320 0.000 0.000 0.219 45 K C 1.131 177.567 176.600 -0.274 0.000 1.054 45 K CA 2.380 58.342 56.287 -0.542 0.000 0.945 45 K CB -0.893 31.296 32.500 -0.520 0.000 0.728 45 K HN 0.749 nan 8.250 nan 0.000 0.462 46 N N 1.151 119.771 118.700 -0.133 0.000 2.370 46 N HA 0.045 4.785 4.740 0.000 0.000 0.198 46 N C -0.737 174.941 175.510 0.280 0.000 1.156 46 N CA -0.017 53.155 53.050 0.204 0.000 0.839 46 N CB 0.060 38.733 38.487 0.310 0.000 0.989 46 N HN 0.504 nan 8.380 nan 0.000 0.468 47 D N 0.692 121.226 120.400 0.223 0.000 2.458 47 D HA -0.017 4.623 4.640 0.000 0.000 0.243 47 D C 0.840 177.287 176.300 0.245 0.000 1.146 47 D CA 0.569 54.654 54.000 0.141 0.000 0.877 47 D CB 0.948 41.585 40.800 -0.272 0.000 1.176 47 D HN 0.122 nan 8.370 nan 0.000 0.461 48 T N 0.736 115.485 114.554 0.326 0.000 2.944 48 T HA 0.132 4.482 4.350 0.000 0.000 0.284 48 T C 0.939 175.957 174.700 0.530 0.000 1.010 48 T CA -0.901 61.435 62.100 0.393 0.000 1.025 48 T CB 0.900 69.916 68.868 0.247 0.000 1.079 48 T HN 0.568 nan 8.240 nan 0.000 0.516 49 W N 1.724 123.173 121.300 0.248 0.000 2.595 49 W HA 0.039 4.699 4.660 -0.000 0.000 0.257 49 W C 1.770 178.347 176.519 0.097 0.000 1.267 49 W CA 1.285 58.687 57.345 0.095 0.000 1.300 49 W CB -0.579 28.838 29.460 -0.071 0.000 1.120 49 W HN 1.031 nan 8.180 nan 0.000 0.618 50 E N 1.412 121.674 120.200 0.103 0.000 2.038 50 E HA -0.285 4.065 4.350 0.000 0.000 0.195 50 E C 1.399 177.964 176.600 -0.057 0.000 1.000 50 E CA 2.055 58.448 56.400 -0.012 0.000 0.803 50 E CB -1.193 28.544 29.700 0.062 0.000 0.750 50 E HN 0.234 nan 8.360 nan 0.000 0.448 51 D N 0.230 120.655 120.400 0.042 0.000 2.133 51 D HA -0.152 4.488 4.640 0.000 0.000 0.192 51 D C 2.216 178.533 176.300 0.028 0.000 1.001 51 D CA 2.044 56.079 54.000 0.058 0.000 0.844 51 D CB -0.607 40.265 40.800 0.119 0.000 0.944 51 D HN 0.529 nan 8.370 nan 0.000 0.447 52 A N 0.731 123.516 122.820 -0.059 0.000 1.858 52 A HA -0.139 4.181 4.320 0.000 0.000 0.216 52 A C 2.448 179.792 177.584 -0.400 0.000 1.190 52 A CA 1.099 53.013 52.037 -0.205 0.000 0.617 52 A CB -0.966 17.791 19.000 -0.405 0.000 0.827 52 A HN 0.243 nan 8.150 nan 0.000 0.443 53 L N -2.007 118.836 121.223 -0.633 0.000 2.189 53 L HA -0.239 4.101 4.340 0.000 0.000 0.214 53 L C 2.518 179.249 176.870 -0.232 0.000 1.097 53 L CA 1.670 56.213 54.840 -0.495 0.000 0.764 53 L CB -0.539 41.248 42.059 -0.453 0.000 0.900 53 L HN 0.626 nan 8.230 nan 0.000 0.436 54 Y N 0.237 120.397 120.300 -0.233 0.000 2.206 54 Y HA -0.184 4.366 4.550 -0.000 0.000 0.292 54 Y C 2.438 178.268 175.900 -0.116 0.000 1.123 54 Y CA 1.195 59.211 58.100 -0.139 0.000 1.142 54 Y CB 0.138 38.540 38.460 -0.097 0.000 1.006 54 Y HN -0.071 nan 8.280 nan 0.000 0.518 55 I N 0.569 121.123 120.570 -0.027 0.000 2.076 55 I HA -0.357 3.813 4.170 0.000 0.000 0.237 55 I C 2.445 178.489 176.117 -0.121 0.000 1.059 55 I CA 1.837 63.105 61.300 -0.054 0.000 1.317 55 I CB -1.322 36.703 38.000 0.041 0.000 1.037 55 I HN 0.303 nan 8.210 nan 0.000 0.398 56 I N 0.667 121.084 120.570 -0.254 0.000 2.248 56 I HA -0.369 3.801 4.170 0.000 0.000 0.248 56 I C 3.221 179.196 176.117 -0.235 0.000 1.107 56 I CA 1.917 62.938 61.300 -0.465 0.000 1.373 56 I CB -0.888 36.590 38.000 -0.870 0.000 1.055 56 I HN 0.306 nan 8.210 nan 0.000 0.418 57 R N 1.072 121.424 120.500 -0.246 0.000 2.062 57 R HA -0.145 4.195 4.340 0.000 0.000 0.231 57 R C 2.216 178.400 176.300 -0.194 0.000 1.136 57 R CA 1.337 57.312 56.100 -0.208 0.000 0.948 57 R CB -0.999 29.157 30.300 -0.239 0.000 0.845 57 R HN 0.179 nan 8.270 nan 0.000 0.430 58 K N 0.308 120.528 120.400 -0.301 0.000 1.991 58 K HA -0.069 4.251 4.320 0.000 0.000 0.212 58 K C 2.364 178.918 176.600 -0.077 0.000 1.049 58 K CA 1.398 57.536 56.287 -0.248 0.000 0.932 58 K CB -1.176 31.101 32.500 -0.372 0.000 0.717 58 K HN 0.515 nan 8.250 nan 0.000 0.441 59 C N 0.904 120.202 119.300 -0.003 0.000 2.318 59 C HA -0.188 4.272 4.460 0.000 0.000 0.272 59 C C 2.795 177.868 174.990 0.138 0.000 1.156 59 C CA 1.025 60.112 59.018 0.115 0.000 1.783 59 C CB -1.112 26.791 27.740 0.272 0.000 2.023 59 C HN 0.425 nan 8.230 nan 0.000 0.437 60 L N 0.423 121.732 121.223 0.142 0.000 2.465 60 L HA -0.039 4.301 4.340 0.000 0.000 0.224 60 L C 1.802 178.675 176.870 0.005 0.000 1.145 60 L CA 1.060 55.954 54.840 0.090 0.000 0.834 60 L CB -0.362 41.750 42.059 0.088 0.000 0.944 60 L HN 0.521 nan 8.230 nan 0.000 0.451 61 N N -1.342 117.361 118.700 0.006 0.000 2.168 61 N HA 0.195 4.935 4.740 0.000 0.000 0.216 61 N C 0.312 175.837 175.510 0.024 0.000 1.259 61 N CA -0.101 52.943 53.050 -0.010 0.000 0.902 61 N CB 0.897 39.356 38.487 -0.047 0.000 1.079 61 N HN 0.134 nan 8.380 nan 0.000 0.507 62 L N 2.317 123.561 121.223 0.035 0.000 2.513 62 L HA 0.070 4.410 4.340 0.000 0.000 0.272 62 L C 0.446 177.397 176.870 0.135 0.000 1.187 62 L CA 0.245 55.114 54.840 0.048 0.000 0.895 62 L CB 0.402 42.470 42.059 0.015 0.000 1.147 62 L HN -0.187 nan 8.230 nan 0.000 0.483 63 R N 5.349 125.933 120.500 0.140 0.000 2.419 63 R HA 0.179 4.519 4.340 0.000 0.000 0.305 63 R C 0.478 176.967 176.300 0.316 0.000 1.242 63 R CA -0.072 56.168 56.100 0.232 0.000 1.105 63 R CB 0.288 30.704 30.300 0.194 0.000 1.116 63 R HN 0.659 nan 8.270 nan 0.000 0.523 64 L N 0.812 122.219 121.223 0.308 0.000 2.638 64 L HA 0.240 4.580 4.340 0.000 0.000 0.232 64 L C 0.293 177.149 176.870 -0.023 0.000 1.099 64 L CA -0.035 54.903 54.840 0.163 0.000 0.883 64 L CB 0.294 42.205 42.059 -0.247 0.000 1.136 64 L HN 0.485 nan 8.230 nan 0.000 0.492 65 W N 1.744 123.126 121.300 0.138 0.000 2.391 65 W HA 0.281 4.941 4.660 0.000 0.000 0.311 65 W C 0.503 177.000 176.519 -0.038 0.000 1.087 65 W CA -0.777 56.596 57.345 0.047 0.000 1.209 65 W CB 0.432 29.955 29.460 0.104 0.000 1.273 65 W HN 0.052 nan 8.180 nan 0.000 0.482 66 N N 2.122 120.844 118.700 0.036 0.000 2.307 66 N HA -0.068 4.672 4.740 0.000 0.000 0.230 66 N C -0.218 175.318 175.510 0.044 0.000 1.297 66 N CA 0.263 53.281 53.050 -0.053 0.000 0.884 66 N CB 0.409 38.814 38.487 -0.137 0.000 1.115 66 N HN 0.555 nan 8.380 nan 0.000 0.436 67 N N 0.281 118.986 118.700 0.009 0.000 2.573 67 N HA 0.215 4.955 4.740 0.000 0.000 0.262 67 N C -0.934 174.576 175.510 -0.001 0.000 1.029 67 N CA -0.422 52.638 53.050 0.017 0.000 0.882 67 N CB 0.476 38.976 38.487 0.022 0.000 1.204 67 N HN 0.711 nan 8.380 nan 0.000 0.519 68 D N 1.557 121.957 120.400 -0.001 0.000 4.372 68 D HA -0.345 4.295 4.640 0.000 0.000 0.169 68 D C 0.605 176.895 176.300 -0.017 0.000 0.680 68 D CA 1.322 55.318 54.000 -0.006 0.000 1.152 68 D CB -0.736 40.061 40.800 -0.005 0.000 0.585 68 D HN 0.639 nan 8.370 nan 0.000 0.493 69 N N 1.996 120.686 118.700 -0.017 0.000 2.182 69 N HA -0.029 4.711 4.740 0.000 0.000 0.186 69 N C 0.796 176.284 175.510 -0.037 0.000 1.036 69 N CA 1.415 54.451 53.050 -0.024 0.000 0.850 69 N CB 0.053 38.532 38.487 -0.013 0.000 1.010 69 N HN 0.475 nan 8.380 nan 0.000 0.432 70 K N 1.860 122.246 120.400 -0.024 0.000 2.484 70 K HA 0.075 4.395 4.320 0.000 0.000 0.280 70 K C 0.427 176.987 176.600 -0.066 0.000 1.013 70 K CA 0.076 56.349 56.287 -0.023 0.000 1.029 70 K CB -0.460 32.045 32.500 0.008 0.000 0.902 70 K HN 0.421 nan 8.250 nan 0.000 0.481 71 T N -1.971 112.508 114.554 -0.124 0.000 2.849 71 T HA 0.433 4.783 4.350 0.000 0.000 0.276 71 T C 0.131 174.735 174.700 -0.161 0.000 0.971 71 T CA -0.006 61.886 62.100 -0.348 0.000 0.949 71 T CB 0.010 68.448 68.868 -0.716 0.000 1.093 71 T HN 1.072 nan 8.240 nan 0.000 0.545 72 W N -0.133 121.188 121.300 0.036 0.000 7.467 72 W HA -0.155 4.505 4.660 -0.000 0.000 0.416 72 W C 0.358 176.909 176.519 0.054 0.000 1.623 72 W CA 0.611 57.977 57.345 0.036 0.000 1.204 72 W CB -1.803 27.664 29.460 0.012 0.000 2.836 72 W HN 0.873 nan 8.180 nan 0.000 1.656 73 D N -0.267 120.251 120.400 0.197 0.000 2.470 73 D HA 0.158 4.798 4.640 0.000 0.000 0.238 73 D C 1.220 177.605 176.300 0.142 0.000 1.054 73 D CA 1.524 55.609 54.000 0.142 0.000 0.896 73 D CB 0.382 41.232 40.800 0.082 0.000 1.118 73 D HN 0.105 nan 8.370 nan 0.000 0.497 74 K N 0.242 120.760 120.400 0.197 0.000 2.316 74 K HA 0.654 4.974 4.320 0.000 0.000 0.251 74 K C -0.332 176.466 176.600 0.331 0.000 0.934 74 K CA -0.839 55.553 56.287 0.176 0.000 0.802 74 K CB 0.739 33.286 32.500 0.078 0.000 1.171 74 K HN 0.306 nan 8.250 nan 0.000 0.426 75 N N -0.246 118.579 118.700 0.207 0.000 2.478 75 N HA 0.315 5.055 4.740 0.000 0.000 0.275 75 N C 0.888 176.472 175.510 0.124 0.000 1.221 75 N CA -0.226 53.002 53.050 0.297 0.000 0.979 75 N CB 1.156 39.727 38.487 0.139 0.000 1.202 75 N HN 0.262 nan 8.380 nan 0.000 0.564 76 V N 0.143 120.211 119.914 0.257 0.000 2.332 76 V HA -0.274 3.846 4.120 0.000 0.000 0.248 76 V C 1.912 177.858 176.094 -0.248 0.000 1.055 76 V CA 1.952 64.221 62.300 -0.051 0.000 1.038 76 V CB -0.729 31.275 31.823 0.301 0.000 0.651 76 V HN 0.696 nan 8.190 nan 0.000 0.450 77 K N -0.544 119.659 120.400 -0.328 0.000 2.009 77 K HA -0.213 4.107 4.320 0.000 0.000 0.210 77 K C 1.873 178.284 176.600 -0.314 0.000 1.049 77 K CA 1.889 57.853 56.287 -0.538 0.000 0.929 77 K CB -0.527 31.611 32.500 -0.603 0.000 0.714 77 K HN 0.479 nan 8.250 nan 0.000 0.440 78 D N 1.025 121.266 120.400 -0.265 0.000 2.192 78 D HA -0.207 4.433 4.640 0.000 0.000 0.189 78 D C 1.550 177.645 176.300 -0.341 0.000 1.007 78 D CA 1.487 55.344 54.000 -0.238 0.000 0.859 78 D CB -0.228 40.466 40.800 -0.176 0.000 0.936 78 D HN 0.123 nan 8.370 nan 0.000 0.447 79 L N -0.392 120.476 121.223 -0.592 0.000 2.611 79 L HA 0.142 4.482 4.340 0.000 0.000 0.229 79 L C 0.324 176.717 176.870 -0.794 0.000 1.137 79 L CA -0.062 54.248 54.840 -0.883 0.000 0.901 79 L CB -0.304 40.731 42.059 -1.706 0.000 1.098 79 L HN -0.046 nan 8.230 nan 0.000 0.456 80 N N -0.929 117.537 118.700 -0.389 0.000 2.735 80 N HA -0.254 4.486 4.740 0.000 0.000 0.248 80 N C -0.615 174.903 175.510 0.014 0.000 1.083 80 N CA 0.549 53.555 53.050 -0.073 0.000 0.703 80 N CB -1.043 37.403 38.487 -0.068 0.000 1.005 80 N HN 0.175 nan 8.380 nan 0.000 0.550 81 Y N 0.628 120.902 120.300 -0.044 0.000 2.316 81 Y HA 0.361 4.911 4.550 0.000 0.000 0.324 81 Y C 1.514 177.459 175.900 0.075 0.000 1.267 81 Y CA -0.842 57.222 58.100 -0.059 0.000 1.311 81 Y CB 0.555 38.878 38.460 -0.229 0.000 1.267 81 Y HN 0.096 nan 8.280 nan 0.000 0.516 82 E N 0.663 120.990 120.200 0.212 0.000 2.359 82 E HA 0.538 4.888 4.350 0.000 0.000 0.255 82 E C -1.360 175.302 176.600 0.103 0.000 1.191 82 E CA -0.663 55.789 56.400 0.088 0.000 0.952 82 E CB 0.751 30.457 29.700 0.009 0.000 1.152 82 E HN 0.268 nan 8.360 nan 0.000 0.496 83 L N 0.960 122.181 121.223 -0.003 0.000 2.388 83 L HA 0.393 4.733 4.340 0.000 0.000 0.264 83 L C -1.360 175.434 176.870 -0.126 0.000 0.998 83 L CA -0.712 54.087 54.840 -0.069 0.000 0.817 83 L CB 1.562 43.512 42.059 -0.182 0.000 1.338 83 L HN 0.307 nan 8.230 nan 0.000 0.414 84 L N 3.849 124.990 121.223 -0.137 0.000 2.319 84 L HA 0.641 4.981 4.340 0.000 0.000 0.281 84 L C -1.088 175.669 176.870 -0.188 0.000 1.005 84 L CA -0.214 54.538 54.840 -0.147 0.000 0.828 84 L CB 0.941 42.921 42.059 -0.132 0.000 1.227 84 L HN 0.280 nan 8.230 nan 0.000 0.415 85 I N 6.129 126.617 120.570 -0.136 0.000 2.385 85 I HA 0.472 4.642 4.170 0.000 0.000 0.294 85 I C -0.280 175.849 176.117 0.019 0.000 0.988 85 I CA -0.638 60.624 61.300 -0.063 0.000 1.265 85 I CB 1.565 39.563 38.000 -0.003 0.000 1.388 85 I HN 0.298 nan 8.210 nan 0.000 0.480 86 V N 4.651 124.550 119.914 -0.024 0.000 2.524 86 V HA 0.204 4.324 4.120 0.000 0.000 0.297 86 V C 0.235 176.322 176.094 -0.013 0.000 1.035 86 V CA -0.797 61.459 62.300 -0.073 0.000 0.867 86 V CB 1.902 33.585 31.823 -0.234 0.000 1.004 86 V HN 0.873 nan 8.190 nan 0.000 0.426 87 S N 4.317 119.907 115.700 -0.182 0.000 2.525 87 S HA 0.237 4.707 4.470 0.000 0.000 0.285 87 S C -0.260 174.278 174.600 -0.103 0.000 1.283 87 S CA 0.212 58.265 58.200 -0.245 0.000 1.072 87 S CB 0.527 63.233 63.200 -0.823 0.000 0.867 87 S HN 0.763 nan 8.310 nan 0.000 0.492 88 Q N 4.830 124.653 119.800 0.038 0.000 2.695 88 Q HA 0.322 4.662 4.340 0.000 0.000 0.246 88 Q C -0.280 175.748 176.000 0.048 0.000 0.961 88 Q CA -0.629 55.196 55.803 0.036 0.000 0.708 88 Q CB 0.205 29.008 28.738 0.109 0.000 1.282 88 Q HN 0.798 nan 8.270 nan 0.000 0.482 89 F N 0.698 120.657 119.950 0.014 0.000 2.710 89 F HA 0.195 4.722 4.527 -0.000 0.000 0.298 89 F C 1.345 177.282 175.800 0.228 0.000 1.137 89 F CA 0.826 58.911 58.000 0.142 0.000 1.444 89 F CB -0.191 38.851 39.000 0.070 0.000 1.111 89 F HN 0.375 nan 8.300 nan 0.000 0.580 90 T N -1.291 112.833 114.554 -0.716 0.000 3.051 90 T HA -0.014 4.336 4.350 0.000 0.000 0.269 90 T C 1.744 176.441 174.700 -0.005 0.000 1.127 90 T CA 0.865 62.805 62.100 -0.268 0.000 1.107 90 T CB -0.788 67.833 68.868 -0.411 0.000 0.898 90 T HN 0.510 nan 8.240 nan 0.000 0.517 91 L N -0.812 120.330 121.223 -0.136 0.000 2.362 91 L HA 0.133 4.473 4.340 0.000 0.000 0.219 91 L C 1.170 177.824 176.870 -0.362 0.000 1.134 91 L CA 0.947 55.622 54.840 -0.276 0.000 0.807 91 L CB -0.357 41.466 42.059 -0.393 0.000 0.927 91 L HN 0.272 nan 8.230 nan 0.000 0.447 92 F N -0.482 119.584 119.950 0.194 0.000 2.639 92 F HA 0.279 4.806 4.527 -0.000 0.000 0.302 92 F C 1.590 177.431 175.800 0.069 0.000 1.097 92 F CA -0.832 57.281 58.000 0.188 0.000 1.294 92 F CB -0.422 38.740 39.000 0.270 0.000 1.027 92 F HN -0.155 nan 8.300 nan 0.000 0.550 93 G N 1.002 109.806 108.800 0.006 0.000 2.340 93 G HA2 0.007 3.967 3.960 0.000 0.000 0.245 93 G HA3 0.007 3.967 3.960 0.000 0.000 0.245 93 G C -0.379 174.343 174.900 -0.296 0.000 1.294 93 G CA -0.242 44.467 45.100 -0.653 0.000 0.896 93 G HN 0.341 nan 8.290 nan 0.000 0.522 94 N N 0.057 118.578 118.700 -0.299 0.000 2.426 94 N HA 0.395 5.135 4.740 0.000 0.000 0.275 94 N C 1.313 176.735 175.510 -0.147 0.000 1.019 94 N CA -0.059 52.907 53.050 -0.141 0.000 0.941 94 N CB 1.154 39.599 38.487 -0.069 0.000 1.123 94 N HN 0.379 nan 8.380 nan 0.000 0.486 95 T N -0.174 114.319 114.554 -0.101 0.000 2.985 95 T HA 0.146 4.496 4.350 0.000 0.000 0.254 95 T C 1.036 175.701 174.700 -0.059 0.000 1.021 95 T CA 0.114 62.162 62.100 -0.088 0.000 0.957 95 T CB -0.041 68.776 68.868 -0.086 0.000 1.047 95 T HN 0.395 nan 8.240 nan 0.000 0.511 96 K N 1.380 121.752 120.400 -0.047 0.000 2.442 96 K HA 0.075 4.395 4.320 0.000 0.000 0.198 96 K C 1.928 178.512 176.600 -0.026 0.000 1.044 96 K CA 1.134 57.402 56.287 -0.031 0.000 0.948 96 K CB -0.337 32.151 32.500 -0.021 0.000 0.762 96 K HN 0.642 nan 8.250 nan 0.000 0.472 97 K N 1.382 121.764 120.400 -0.031 0.000 3.336 97 K HA 0.281 4.601 4.320 0.000 0.000 0.260 97 K C 0.903 177.490 176.600 -0.022 0.000 1.053 97 K CA 0.283 56.556 56.287 -0.023 0.000 1.662 97 K CB -1.153 31.333 32.500 -0.023 0.000 2.392 97 K HN 0.197 nan 8.250 nan 0.000 0.748 98 G N -0.107 108.682 108.800 -0.018 0.000 2.634 98 G HA2 0.264 4.224 3.960 0.000 0.000 0.255 98 G HA3 0.264 4.224 3.960 0.000 0.000 0.255 98 G C -0.087 174.801 174.900 -0.021 0.000 1.205 98 G CA -0.285 44.806 45.100 -0.015 0.000 0.884 98 G HN 0.667 nan 8.290 nan 0.000 0.549 99 N N -0.079 118.611 118.700 -0.016 0.000 2.878 99 N HA 0.124 4.864 4.740 0.000 0.000 0.282 99 N C -0.020 175.482 175.510 -0.013 0.000 1.284 99 N CA 0.114 53.153 53.050 -0.019 0.000 1.053 99 N CB 0.079 38.556 38.487 -0.016 0.000 1.382 99 N HN 0.400 nan 8.380 nan 0.000 0.529 100 K N 1.065 121.456 120.400 -0.015 0.000 2.525 100 K HA 0.434 4.754 4.320 0.000 0.000 0.254 100 K C -3.015 173.568 176.600 -0.029 0.000 0.934 100 K CA -1.601 54.684 56.287 -0.003 0.000 0.802 100 K CB 1.984 34.494 32.500 0.017 0.000 1.295 100 K HN -0.192 nan 8.250 nan 0.000 0.433 101 P HA 0.302 nan 4.420 nan 0.000 0.281 101 P C -1.544 175.639 177.300 -0.195 0.000 1.264 101 P CA -0.311 62.676 63.100 -0.188 0.000 0.824 101 P CB 0.914 32.431 31.700 -0.305 0.000 1.092 102 D N -0.397 119.805 120.400 -0.329 0.000 2.757 102 D HA 0.314 4.954 4.640 0.000 0.000 0.249 102 D C -1.125 174.999 176.300 -0.293 0.000 1.168 102 D CA -0.526 53.371 54.000 -0.171 0.000 0.870 102 D CB 0.528 41.293 40.800 -0.059 0.000 1.411 102 D HN 0.100 nan 8.370 nan 0.000 0.525 103 F N 2.034 122.075 119.950 0.153 0.000 2.730 103 F HA 0.229 4.756 4.527 -0.000 0.000 0.295 103 F C 2.393 178.283 175.800 0.150 0.000 1.143 103 F CA 0.280 58.412 58.000 0.220 0.000 1.367 103 F CB -0.699 38.523 39.000 0.371 0.000 0.970 103 F HN 0.721 nan 8.300 nan 0.000 0.514 104 H N 0.350 119.524 119.070 0.174 0.000 2.289 104 H HA -0.186 4.370 4.556 0.000 0.000 0.294 104 H C 1.934 177.294 175.328 0.052 0.000 1.095 104 H CA 2.544 58.651 56.048 0.098 0.000 1.256 104 H CB -0.765 29.030 29.762 0.056 0.000 1.359 104 H HN 0.285 nan 8.280 nan 0.000 0.487 105 L N 0.940 122.193 121.223 0.051 0.000 2.610 105 L HA 0.343 4.683 4.340 0.000 0.000 0.232 105 L C 2.009 178.709 176.870 -0.285 0.000 1.149 105 L CA 0.567 55.347 54.840 -0.099 0.000 0.872 105 L CB -0.338 41.735 42.059 0.022 0.000 0.992 105 L HN 0.685 nan 8.230 nan 0.000 0.447 106 A N 0.688 123.495 122.820 -0.021 0.000 2.520 106 A HA 0.111 4.431 4.320 0.000 0.000 0.245 106 A C 0.611 178.130 177.584 -0.109 0.000 1.072 106 A CA -0.200 51.850 52.037 0.021 0.000 0.761 106 A CB -0.125 19.092 19.000 0.361 0.000 1.004 106 A HN 0.266 nan 8.150 nan 0.000 0.499 107 K N 2.385 122.695 120.400 -0.151 0.000 2.436 107 K HA 0.366 4.686 4.320 0.000 0.000 0.282 107 K C 0.634 177.213 176.600 -0.035 0.000 1.044 107 K CA 0.696 56.908 56.287 -0.125 0.000 1.028 107 K CB 0.059 32.486 32.500 -0.122 0.000 0.919 107 K HN 0.875 nan 8.250 nan 0.000 0.474 108 E N 4.703 124.875 120.200 -0.047 0.000 2.604 108 E HA -0.035 4.315 4.350 0.000 0.000 0.267 108 E C -2.024 174.569 176.600 -0.012 0.000 0.970 108 E CA -0.678 55.702 56.400 -0.034 0.000 0.956 108 E CB -0.708 28.972 29.700 -0.034 0.000 0.939 108 E HN 0.633 nan 8.360 nan 0.000 0.465 109 P HA -0.266 nan 4.420 nan 0.000 0.214 109 P C 1.771 179.015 177.300 -0.093 0.000 1.163 109 P CA 2.398 65.490 63.100 -0.013 0.000 0.889 109 P CB -0.146 31.536 31.700 -0.030 0.000 0.790 110 N N -0.214 118.441 118.700 -0.076 0.000 2.036 110 N HA -0.316 4.424 4.740 0.000 0.000 0.199 110 N C 1.983 177.460 175.510 -0.055 0.000 1.036 110 N CA 2.788 55.791 53.050 -0.078 0.000 0.870 110 N CB -1.913 36.548 38.487 -0.044 0.000 1.055 110 N HN 0.406 nan 8.380 nan 0.000 0.436 111 E N -0.571 119.627 120.200 -0.002 0.000 2.371 111 E HA 0.553 4.903 4.350 0.000 0.000 0.194 111 E C 2.361 179.043 176.600 0.137 0.000 1.012 111 E CA 1.150 57.587 56.400 0.061 0.000 0.860 111 E CB -0.742 29.001 29.700 0.072 0.000 0.811 111 E HN 1.034 nan 8.360 nan 0.000 0.502 112 A N 0.594 123.476 122.820 0.103 0.000 1.872 112 A HA 0.165 4.485 4.320 0.000 0.000 0.214 112 A C 2.379 180.126 177.584 0.272 0.000 1.187 112 A CA 1.477 53.649 52.037 0.225 0.000 0.614 112 A CB -0.463 18.689 19.000 0.253 0.000 0.826 112 A HN 0.691 nan 8.150 nan 0.000 0.442 113 L N 0.379 121.512 121.223 -0.150 0.000 2.051 113 L HA -0.210 4.130 4.340 0.000 0.000 0.214 113 L C 2.154 179.073 176.870 0.082 0.000 1.076 113 L CA 2.124 56.721 54.840 -0.405 0.000 0.758 113 L CB -0.482 41.098 42.059 -0.798 0.000 0.890 113 L HN 0.459 nan 8.230 nan 0.000 0.433 114 I N -1.700 118.919 120.570 0.081 0.000 2.202 114 I HA -0.269 3.901 4.170 0.000 0.000 0.242 114 I C 2.358 178.601 176.117 0.210 0.000 1.091 114 I CA 1.482 62.850 61.300 0.114 0.000 1.368 114 I CB -0.510 37.532 38.000 0.071 0.000 1.058 114 I HN 0.273 nan 8.210 nan 0.000 0.410 115 F N 1.225 121.275 119.950 0.167 0.000 2.069 115 F HA -0.327 4.201 4.527 0.000 0.000 0.298 115 F C 2.633 178.619 175.800 0.310 0.000 1.113 115 F CA 1.866 60.009 58.000 0.238 0.000 1.214 115 F CB -0.686 38.462 39.000 0.247 0.000 0.978 115 F HN 0.031 nan 8.300 nan 0.000 0.474 116 Y N 1.388 122.003 120.300 0.526 0.000 1.993 116 Y HA -0.380 4.170 4.550 0.000 0.000 0.267 116 Y C 2.590 178.685 175.900 0.325 0.000 1.155 116 Y CA 2.353 60.728 58.100 0.457 0.000 1.105 116 Y CB -1.264 37.516 38.460 0.532 0.000 0.960 116 Y HN 0.074 nan 8.280 nan 0.000 0.486 117 N N 0.401 119.249 118.700 0.246 0.000 2.139 117 N HA -0.342 4.398 4.740 0.000 0.000 0.199 117 N C 1.942 177.452 175.510 -0.001 0.000 1.003 117 N CA 2.737 55.826 53.050 0.066 0.000 0.892 117 N CB -0.546 38.034 38.487 0.155 0.000 1.039 117 N HN 0.649 nan 8.380 nan 0.000 0.461 118 K N 1.335 121.760 120.400 0.042 0.000 1.973 118 K HA -0.037 4.283 4.320 0.000 0.000 0.212 118 K C 2.285 178.969 176.600 0.141 0.000 1.047 118 K CA 1.458 57.753 56.287 0.014 0.000 0.937 118 K CB -1.227 31.210 32.500 -0.105 0.000 0.721 118 K HN 0.247 nan 8.250 nan 0.000 0.440 119 I N 0.916 121.618 120.570 0.219 0.000 2.147 119 I HA -0.348 3.822 4.170 0.000 0.000 0.245 119 I C 2.414 178.595 176.117 0.106 0.000 1.059 119 I CA 1.601 62.980 61.300 0.132 0.000 1.320 119 I CB -0.518 37.541 38.000 0.098 0.000 1.021 119 I HN 0.305 nan 8.210 nan 0.000 0.415 120 I N 1.082 121.680 120.570 0.046 0.000 2.208 120 I HA -0.279 3.891 4.170 0.000 0.000 0.245 120 I C 2.750 178.959 176.117 0.153 0.000 1.097 120 I CA 2.271 63.636 61.300 0.108 0.000 1.363 120 I CB -2.212 35.714 38.000 -0.124 0.000 1.051 120 I HN 0.388 nan 8.210 nan 0.000 0.413 121 D N 0.570 121.023 120.400 0.089 0.000 2.183 121 D HA -0.201 4.439 4.640 0.000 0.000 0.203 121 D C 2.033 178.398 176.300 0.109 0.000 0.969 121 D CA 1.165 55.215 54.000 0.082 0.000 0.842 121 D CB -0.373 40.449 40.800 0.038 0.000 0.957 121 D HN 0.412 nan 8.370 nan 0.000 0.484 122 E N -0.815 119.462 120.200 0.128 0.000 2.153 122 E HA -0.027 4.323 4.350 0.000 0.000 0.194 122 E C 1.412 178.041 176.600 0.049 0.000 0.988 122 E CA 0.704 57.172 56.400 0.113 0.000 0.811 122 E CB -0.434 29.393 29.700 0.212 0.000 0.746 122 E HN 0.580 nan 8.360 nan 0.000 0.466 123 F N 0.843 120.832 119.950 0.065 0.000 2.009 123 F HA -0.070 4.457 4.527 0.000 0.000 0.293 123 F C 2.692 178.538 175.800 0.077 0.000 1.156 123 F CA 2.133 60.172 58.000 0.065 0.000 1.168 123 F CB -1.260 37.766 39.000 0.042 0.000 0.981 123 F HN 0.165 nan 8.300 nan 0.000 0.475 124 K N 0.476 121.047 120.400 0.284 0.000 2.163 124 K HA -0.326 3.994 4.320 0.000 0.000 0.210 124 K C 2.043 178.716 176.600 0.122 0.000 1.048 124 K CA 2.782 59.150 56.287 0.136 0.000 0.928 124 K CB -2.039 30.508 32.500 0.077 0.000 0.716 124 K HN 0.447 nan 8.250 nan 0.000 0.459 125 K N 0.754 121.230 120.400 0.127 0.000 1.965 125 K HA -0.147 4.173 4.320 0.000 0.000 0.214 125 K C 2.382 179.053 176.600 0.117 0.000 1.046 125 K CA 1.768 58.114 56.287 0.098 0.000 0.944 125 K CB -0.953 31.595 32.500 0.080 0.000 0.726 125 K HN 0.765 nan 8.250 nan 0.000 0.441 126 Q N -2.146 117.732 119.800 0.130 0.000 2.297 126 Q HA -0.118 4.222 4.340 0.000 0.000 0.208 126 Q C 1.723 177.845 176.000 0.202 0.000 0.981 126 Q CA 1.670 57.547 55.803 0.123 0.000 0.876 126 Q CB -0.063 28.723 28.738 0.079 0.000 0.921 126 Q HN 0.743 nan 8.270 nan 0.000 0.446 127 Y N -0.748 119.599 120.300 0.079 0.000 3.059 127 Y HA 0.292 4.842 4.550 -0.000 0.000 0.212 127 Y C -0.355 175.570 175.900 0.043 0.000 0.947 127 Y CA 0.277 58.417 58.100 0.067 0.000 1.571 127 Y CB 0.834 39.356 38.460 0.103 0.000 1.432 127 Y HN -0.003 nan 8.280 nan 0.000 0.450 128 N N -0.226 118.470 118.700 -0.007 0.000 4.091 128 N HA 0.118 4.858 4.740 0.000 0.000 0.196 128 N C -0.342 175.066 175.510 -0.170 0.000 1.048 128 N CA 0.770 53.725 53.050 -0.158 0.000 1.120 128 N CB 0.263 38.552 38.487 -0.330 0.000 1.637 128 N HN 0.375 nan 8.380 nan 0.000 0.727 129 D N 1.231 121.583 120.400 -0.081 0.000 2.228 129 D HA -0.192 4.448 4.640 0.000 0.000 0.203 129 D C 0.714 176.962 176.300 -0.087 0.000 0.988 129 D CA 1.851 55.816 54.000 -0.057 0.000 0.864 129 D CB -0.123 40.660 40.800 -0.029 0.000 0.928 129 D HN 0.619 nan 8.370 nan 0.000 0.469 130 D N -0.581 119.743 120.400 -0.125 0.000 2.301 130 D HA -0.015 4.625 4.640 0.000 0.000 0.206 130 D C 2.055 178.253 176.300 -0.169 0.000 0.979 130 D CA 0.452 54.380 54.000 -0.120 0.000 0.874 130 D CB 0.115 40.856 40.800 -0.099 0.000 0.968 130 D HN 0.183 nan 8.370 nan 0.000 0.510 131 K N 0.439 120.656 120.400 -0.304 0.000 2.217 131 K HA 0.055 4.375 4.320 0.000 0.000 0.202 131 K C 0.815 177.268 176.600 -0.244 0.000 1.051 131 K CA 0.326 56.385 56.287 -0.381 0.000 0.952 131 K CB 0.437 32.345 32.500 -0.987 0.000 0.736 131 K HN 0.200 nan 8.250 nan 0.000 0.453 132 I N 2.547 122.997 120.570 -0.200 0.000 2.304 132 I HA 0.167 4.337 4.170 0.000 0.000 0.291 132 I C 0.377 176.430 176.117 -0.107 0.000 1.018 132 I CA -0.280 60.927 61.300 -0.155 0.000 1.260 132 I CB 0.728 38.667 38.000 -0.102 0.000 1.390 132 I HN -0.116 nan 8.210 nan 0.000 0.475 133 K N 6.782 127.117 120.400 -0.107 0.000 2.346 133 K HA 0.812 5.132 4.320 0.000 0.000 0.238 133 K C -0.488 176.089 176.600 -0.039 0.000 1.039 133 K CA -0.772 55.479 56.287 -0.059 0.000 0.861 133 K CB 3.300 35.768 32.500 -0.053 0.000 1.278 133 K HN 0.617 nan 8.250 nan 0.000 0.460 134 I N -3.810 116.767 120.570 0.011 0.000 3.352 134 I HA 0.593 4.763 4.170 0.000 0.000 0.316 134 I C 0.115 176.269 176.117 0.061 0.000 1.214 134 I CA -1.039 60.309 61.300 0.079 0.000 0.934 134 I CB 1.613 39.722 38.000 0.181 0.000 1.310 134 I HN 0.589 nan 8.210 nan 0.000 0.475 135 G N 0.681 109.530 108.800 0.081 0.000 2.695 135 G HA2 0.528 4.488 3.960 0.000 0.000 0.213 135 G HA3 0.528 4.488 3.960 0.000 0.000 0.213 135 G C -1.125 173.807 174.900 0.053 0.000 1.406 135 G CA -0.593 44.520 45.100 0.022 0.000 1.049 135 G HN 0.861 nan 8.290 nan 0.000 0.573 136 K N -0.405 120.005 120.400 0.018 0.000 2.559 136 K HA 0.392 4.712 4.320 0.000 0.000 0.249 136 K C -1.117 175.515 176.600 0.053 0.000 0.958 136 K CA -0.732 55.592 56.287 0.063 0.000 0.901 136 K CB 0.805 33.339 32.500 0.056 0.000 1.124 136 K HN 0.242 nan 8.250 nan 0.000 0.437 137 F N 3.940 123.872 119.950 -0.030 0.000 2.604 137 F HA 0.053 4.580 4.527 -0.000 0.000 0.393 137 F C 1.536 177.311 175.800 -0.042 0.000 1.043 137 F CA 2.317 60.267 58.000 -0.083 0.000 1.227 137 F CB 0.518 39.472 39.000 -0.076 0.000 1.016 137 F HN 0.991 nan 8.300 nan 0.000 0.556 138 G N 3.140 111.897 108.800 -0.070 0.000 2.302 138 G HA2 -0.401 3.559 3.960 0.000 0.000 0.263 138 G HA3 -0.401 3.559 3.960 0.000 0.000 0.263 138 G C 0.259 175.201 174.900 0.069 0.000 0.995 138 G CA 0.435 45.586 45.100 0.085 0.000 0.622 138 G HN 0.678 nan 8.290 nan 0.000 0.538 139 N N -0.438 118.302 118.700 0.068 0.000 2.444 139 N HA 0.417 5.157 4.740 0.000 0.000 0.255 139 N C -0.013 175.545 175.510 0.081 0.000 1.255 139 N CA -0.351 52.750 53.050 0.084 0.000 0.933 139 N CB 0.179 38.716 38.487 0.082 0.000 1.143 139 N HN 0.332 nan 8.380 nan 0.000 0.453 140 Y N 1.171 121.481 120.300 0.016 0.000 2.526 140 Y HA 0.147 4.697 4.550 0.000 0.000 0.330 140 Y C -0.169 175.737 175.900 0.011 0.000 1.156 140 Y CA 0.347 58.455 58.100 0.013 0.000 1.419 140 Y CB 0.217 38.686 38.460 0.014 0.000 1.250 140 Y HN 0.390 nan 8.280 nan 0.000 0.540 141 M N 4.594 123.845 119.600 -0.582 0.000 2.724 141 M HA 0.285 4.765 4.480 0.000 0.000 0.310 141 M C -0.941 175.050 176.300 -0.515 0.000 1.217 141 M CA -0.764 54.308 55.300 -0.381 0.000 0.894 141 M CB 1.981 34.459 32.600 -0.203 0.000 1.719 141 M HN 0.658 nan 8.290 nan 0.000 0.479 142 N N 1.516 120.109 118.700 -0.178 0.000 2.716 142 N HA 0.460 5.200 4.740 0.000 0.000 0.253 142 N C -1.790 173.697 175.510 -0.037 0.000 1.170 142 N CA -0.197 52.805 53.050 -0.079 0.000 0.807 142 N CB 0.596 39.115 38.487 0.054 0.000 1.183 142 N HN 0.491 nan 8.380 nan 0.000 0.524 143 I N 0.281 120.828 120.570 -0.039 0.000 2.342 143 I HA 0.310 4.480 4.170 0.000 0.000 0.291 143 I C -0.231 175.896 176.117 0.017 0.000 1.010 143 I CA -0.667 60.631 61.300 -0.004 0.000 1.308 143 I CB 1.091 39.103 38.000 0.021 0.000 1.400 143 I HN 0.213 nan 8.210 nan 0.000 0.488 144 D N 6.178 126.586 120.400 0.013 0.000 2.329 144 D HA 0.372 5.012 4.640 0.000 0.000 0.232 144 D C -0.655 175.657 176.300 0.020 0.000 1.088 144 D CA -0.074 53.936 54.000 0.017 0.000 0.835 144 D CB 2.054 42.861 40.800 0.011 0.000 1.078 144 D HN 0.133 nan 8.370 nan 0.000 0.495 145 V N 2.253 122.187 119.914 0.033 0.000 2.417 145 V HA 0.330 4.450 4.120 0.000 0.000 0.291 145 V C 0.696 176.804 176.094 0.023 0.000 1.024 145 V CA -0.768 61.553 62.300 0.036 0.000 0.861 145 V CB 1.741 33.612 31.823 0.081 0.000 0.985 145 V HN 0.398 nan 8.190 nan 0.000 0.436 146 T N 4.128 118.689 114.554 0.011 0.000 3.477 146 T HA 0.192 4.542 4.350 0.000 0.000 0.347 146 T C 0.361 175.063 174.700 0.004 0.000 1.567 146 T CA -0.263 61.840 62.100 0.005 0.000 1.169 146 T CB -0.944 67.922 68.868 -0.002 0.000 1.196 146 T HN 0.740 nan 8.240 nan 0.000 0.768 147 N N 3.039 121.745 118.700 0.010 0.000 2.301 147 N HA 0.003 4.743 4.740 0.000 0.000 0.267 147 N C -0.015 175.492 175.510 -0.006 0.000 1.304 147 N CA 0.082 53.135 53.050 0.005 0.000 0.851 147 N CB 0.360 38.853 38.487 0.009 0.000 1.070 147 N HN 0.372 nan 8.380 nan 0.000 0.483 148 D N 2.251 122.641 120.400 -0.017 0.000 2.564 148 D HA 0.365 5.005 4.640 0.000 0.000 0.226 148 D C 0.630 176.905 176.300 -0.041 0.000 1.149 148 D CA -0.394 53.592 54.000 -0.022 0.000 0.994 148 D CB -0.358 40.434 40.800 -0.013 0.000 1.029 148 D HN 0.625 nan 8.370 nan 0.000 0.517 149 G N 3.047 111.830 108.800 -0.027 0.000 3.594 149 G HA2 0.053 4.013 3.960 0.000 0.000 0.107 149 G HA3 0.053 4.013 3.960 0.000 0.000 0.107 149 G C -2.022 172.874 174.900 -0.008 0.000 1.307 149 G CA -0.466 44.617 45.100 -0.027 0.000 1.089 149 G HN 0.477 nan 8.290 nan 0.000 0.364 150 P HA 0.688 nan 4.420 nan 0.000 0.281 150 P C -0.999 176.311 177.300 0.016 0.000 1.249 150 P CA -0.450 62.651 63.100 0.001 0.000 0.810 150 P CB 2.079 33.783 31.700 0.006 0.000 1.008 151 V N 2.056 121.971 119.914 0.001 0.000 2.347 151 V HA 0.343 4.463 4.120 0.000 0.000 0.280 151 V C -0.083 176.020 176.094 0.015 0.000 1.021 151 V CA -0.163 62.159 62.300 0.036 0.000 0.847 151 V CB 1.217 33.056 31.823 0.026 0.000 0.990 151 V HN 0.664 nan 8.190 nan 0.000 0.444 152 T N 6.571 121.141 114.554 0.026 0.000 2.815 152 T HA 0.564 4.914 4.350 0.000 0.000 0.289 152 T C -0.561 174.155 174.700 0.026 0.000 1.000 152 T CA -0.322 61.795 62.100 0.028 0.000 0.958 152 T CB 1.060 69.940 68.868 0.021 0.000 0.944 152 T HN 0.223 nan 8.240 nan 0.000 0.442 153 I N 3.732 124.326 120.570 0.040 0.000 2.406 153 I HA 0.423 4.593 4.170 0.000 0.000 0.290 153 I C -0.806 175.373 176.117 0.103 0.000 0.999 153 I CA -1.368 59.952 61.300 0.033 0.000 1.124 153 I CB 1.503 39.497 38.000 -0.009 0.000 1.289 153 I HN 0.671 nan 8.210 nan 0.000 0.441 154 Y N 7.422 127.705 120.300 -0.029 0.000 2.376 154 Y HA 0.717 5.267 4.550 0.000 0.000 0.340 154 Y C -1.047 174.847 175.900 -0.009 0.000 0.965 154 Y CA -0.728 57.360 58.100 -0.020 0.000 1.078 154 Y CB 1.473 39.912 38.460 -0.035 0.000 1.193 154 Y HN 0.433 nan 8.280 nan 0.000 0.452 155 I N 5.342 125.377 120.570 -0.892 0.000 2.656 155 I HA 0.241 4.411 4.170 0.000 0.000 0.292 155 I C -1.693 173.994 176.117 -0.717 0.000 1.144 155 I CA -0.775 60.158 61.300 -0.611 0.000 1.038 155 I CB 2.268 40.144 38.000 -0.207 0.000 1.244 155 I HN 0.571 nan 8.210 nan 0.000 0.420 156 D N 3.646 123.784 120.400 -0.437 0.000 2.375 156 D HA 0.150 4.790 4.640 0.000 0.000 0.259 156 D C 1.142 177.372 176.300 -0.118 0.000 1.235 156 D CA -0.338 53.521 54.000 -0.235 0.000 0.924 156 D CB 1.174 41.922 40.800 -0.087 0.000 1.143 156 D HN 0.660 nan 8.370 nan 0.000 0.529 157 T N 0.478 114.962 114.554 -0.117 0.000 2.795 157 T HA -0.298 4.052 4.350 0.000 0.000 0.266 157 T C 1.215 175.887 174.700 -0.046 0.000 1.056 157 T CA 1.139 63.162 62.100 -0.128 0.000 1.141 157 T CB -0.530 68.274 68.868 -0.107 0.000 0.840 157 T HN 0.399 nan 8.240 nan 0.000 0.493 158 H N 2.217 121.232 119.070 -0.091 0.000 3.269 158 H HA 0.349 4.905 4.556 -0.000 0.000 0.285 158 H C 0.058 175.341 175.328 -0.076 0.000 1.108 158 H CA -0.356 55.635 56.048 -0.095 0.000 1.219 158 H CB -0.802 28.895 29.762 -0.108 0.000 1.295 158 H HN 0.596 nan 8.280 nan 0.000 0.673 159 D N 0.000 120.409 120.400 0.015 0.000 6.856 159 D HA 0.000 4.640 4.640 0.000 0.000 0.175 159 D CA 0.000 53.989 54.000 -0.018 0.000 0.868 159 D CB 0.000 40.796 40.800 -0.007 0.000 0.688 159 D HN 0.000 nan 8.370 nan 0.000 0.683