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 3c8i_1_A DATA FIRST_RESID 15 DATA SEQUENCE DLVPAMIAEV NPRDMVVMAL VNTNVDPTLP PRWALATRNI TAIPGIEGDT DATA SEQUENCE RKVGTRIPAV AVTGQRSVGN QDSWDQISPM PIAWATPDSS VIARAESTIP DATA SEQUENCE SEQWTTLSKN LNKLDQVRET KFDLLEL 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 15 D HA 0.000 nan 4.640 nan 0.000 0.175 15 D C 0.000 176.277 176.300 -0.039 0.000 2.045 15 D CA 0.000 53.979 54.000 -0.034 0.000 0.868 15 D CB 0.000 40.774 40.800 -0.043 0.000 0.688 16 L N 3.510 124.717 121.223 -0.028 0.000 2.360 16 L HA 0.617 5.040 4.340 0.138 0.000 0.276 16 L C -0.537 176.297 176.870 -0.060 0.000 1.121 16 L CA -0.083 54.735 54.840 -0.037 0.000 0.845 16 L CB 0.946 42.994 42.059 -0.019 0.000 1.143 16 L HN 0.255 nan 8.230 nan 0.000 0.452 17 V N 3.594 123.449 119.914 -0.098 0.000 3.007 17 V HA 0.783 4.986 4.120 0.138 0.000 0.311 17 V C -2.723 173.203 176.094 -0.280 0.000 1.120 17 V CA -1.939 60.267 62.300 -0.156 0.000 0.980 17 V CB 1.773 33.536 31.823 -0.099 0.000 1.033 17 V HN 0.744 nan 8.190 nan 0.000 0.429 18 P HA 0.588 nan 4.420 nan 0.000 0.280 18 P C -0.582 176.491 177.300 -0.379 0.000 1.244 18 P CA 0.168 62.745 63.100 -0.872 0.000 0.784 18 P CB 1.620 32.325 31.700 -1.657 0.000 0.913 19 A N 3.631 126.373 122.820 -0.130 0.000 2.479 19 A HA 0.911 5.314 4.320 0.138 0.000 0.296 19 A C -0.950 176.728 177.584 0.157 0.000 1.121 19 A CA -0.867 51.166 52.037 -0.007 0.000 0.743 19 A CB 1.853 20.825 19.000 -0.047 0.000 1.323 19 A HN 0.621 nan 8.150 nan 0.000 0.415 20 M N 1.002 120.657 119.600 0.091 0.000 2.414 20 M HA 0.478 5.040 4.480 0.138 0.000 0.287 20 M C -1.872 174.455 176.300 0.044 0.000 1.181 20 M CA -0.484 54.880 55.300 0.107 0.000 0.933 20 M CB 1.352 34.035 32.600 0.139 0.000 1.732 20 M HN 0.627 nan 8.290 nan 0.000 0.486 21 I N 3.816 124.404 120.570 0.031 0.000 2.587 21 I HA 0.098 4.351 4.170 0.138 0.000 0.284 21 I C 0.872 177.001 176.117 0.019 0.000 1.134 21 I CA 0.238 61.548 61.300 0.018 0.000 1.410 21 I CB 1.007 39.014 38.000 0.013 0.000 1.392 21 I HN 0.903 nan 8.210 nan 0.000 0.545 22 A N 5.682 128.512 122.820 0.017 0.000 2.229 22 A HA 0.194 4.596 4.320 0.138 0.000 0.211 22 A C 0.614 178.207 177.584 0.014 0.000 1.193 22 A CA 0.289 52.336 52.037 0.016 0.000 0.879 22 A CB 0.318 19.327 19.000 0.015 0.000 0.911 22 A HN 0.775 nan 8.150 nan 0.000 0.492 23 E N -0.766 119.444 120.200 0.015 0.000 2.363 23 E HA 0.511 4.944 4.350 0.138 0.000 0.281 23 E C -2.191 174.419 176.600 0.018 0.000 0.953 23 E CA -0.448 55.962 56.400 0.015 0.000 0.778 23 E CB 2.175 31.885 29.700 0.016 0.000 1.220 23 E HN -0.046 nan 8.360 nan 0.000 0.431 24 V N 4.059 123.983 119.914 0.016 0.000 2.531 24 V HA 0.532 4.735 4.120 0.138 0.000 0.301 24 V C -0.522 175.582 176.094 0.016 0.000 1.034 24 V CA -0.835 61.475 62.300 0.018 0.000 0.865 24 V CB 1.814 33.646 31.823 0.015 0.000 0.995 24 V HN 0.625 nan 8.190 nan 0.000 0.424 25 N N 4.399 123.110 118.700 0.019 0.000 2.469 25 N HA 0.520 5.342 4.740 0.138 0.000 0.286 25 N C -2.038 173.482 175.510 0.017 0.000 1.275 25 N CA -1.381 51.679 53.050 0.017 0.000 0.790 25 N CB 1.995 40.493 38.487 0.019 0.000 1.446 25 N HN 0.177 nan 8.380 nan 0.000 0.501 26 P HA -0.055 nan 4.420 nan 0.000 0.215 26 P C 0.636 177.946 177.300 0.017 0.000 1.157 26 P CA 1.572 64.681 63.100 0.014 0.000 0.874 26 P CB 0.416 32.123 31.700 0.011 0.000 0.790 27 R N -0.572 119.939 120.500 0.018 0.000 2.543 27 R HA 0.204 4.627 4.340 0.138 0.000 0.323 27 R C 0.112 176.428 176.300 0.027 0.000 1.002 27 R CA 0.264 56.377 56.100 0.020 0.000 1.106 27 R CB -0.084 30.226 30.300 0.016 0.000 1.280 27 R HN 0.434 nan 8.270 nan 0.000 0.549 28 D N -0.294 120.125 120.400 0.031 0.000 2.665 28 D HA 0.279 5.002 4.640 0.138 0.000 0.287 28 D C -0.264 176.060 176.300 0.040 0.000 1.266 28 D CA -0.625 53.400 54.000 0.041 0.000 0.830 28 D CB 1.386 42.210 40.800 0.040 0.000 1.356 28 D HN -0.088 nan 8.370 nan 0.000 0.437 29 M N -1.354 118.276 119.600 0.049 0.000 2.664 29 M HA 0.713 5.276 4.480 0.138 0.000 0.279 29 M C -1.925 174.400 176.300 0.042 0.000 1.275 29 M CA -0.944 54.381 55.300 0.041 0.000 0.829 29 M CB 2.472 35.096 32.600 0.041 0.000 1.727 29 M HN 0.141 nan 8.290 nan 0.000 0.459 30 V N 2.226 122.158 119.914 0.031 0.000 2.531 30 V HA 0.622 4.824 4.120 0.138 0.000 0.301 30 V C -0.253 175.850 176.094 0.016 0.000 1.034 30 V CA -0.772 61.544 62.300 0.026 0.000 0.865 30 V CB 1.523 33.361 31.823 0.024 0.000 0.995 30 V HN 0.755 nan 8.190 nan 0.000 0.424 31 V N 2.835 122.752 119.914 0.004 0.000 2.532 31 V HA 0.736 4.939 4.120 0.138 0.000 0.295 31 V C -0.278 175.811 176.094 -0.009 0.000 1.041 31 V CA -0.628 61.666 62.300 -0.011 0.000 0.926 31 V CB 1.661 33.456 31.823 -0.046 0.000 0.992 31 V HN 0.937 nan 8.190 nan 0.000 0.457 32 M N 4.347 123.945 119.600 -0.004 0.000 2.383 32 M HA 0.834 5.396 4.480 0.138 0.000 0.325 32 M C -0.442 175.846 176.300 -0.020 0.000 1.092 32 M CA -0.517 54.780 55.300 -0.005 0.000 0.961 32 M CB 1.720 34.323 32.600 0.004 0.000 1.672 32 M HN 1.092 nan 8.290 nan 0.000 0.438 33 A N 4.093 126.894 122.820 -0.032 0.000 2.355 33 A HA 0.746 5.148 4.320 0.138 0.000 0.324 33 A C -1.707 175.846 177.584 -0.050 0.000 1.117 33 A CA -0.759 51.242 52.037 -0.061 0.000 0.785 33 A CB 1.460 20.419 19.000 -0.067 0.000 1.254 33 A HN 0.833 nan 8.150 nan 0.000 0.453 34 L N 3.063 124.228 121.223 -0.097 0.000 2.257 34 L HA 0.625 5.048 4.340 0.138 0.000 0.290 34 L C -0.203 176.704 176.870 0.063 0.000 1.044 34 L CA -0.101 54.702 54.840 -0.061 0.000 0.810 34 L CB 1.063 42.981 42.059 -0.236 0.000 1.193 34 L HN 0.790 nan 8.230 nan 0.000 0.425 35 V N 2.170 122.201 119.914 0.194 0.000 3.001 35 V HA 0.690 4.893 4.120 0.138 0.000 0.314 35 V C -0.717 175.543 176.094 0.278 0.000 1.099 35 V CA -0.891 61.533 62.300 0.207 0.000 0.989 35 V CB 1.992 33.861 31.823 0.075 0.000 1.040 35 V HN 0.793 nan 8.190 nan 0.000 0.434 36 N N 1.652 120.409 118.700 0.094 0.000 2.437 36 N HA 0.359 5.182 4.740 0.138 0.000 0.259 36 N C 0.802 176.329 175.510 0.028 0.000 0.983 36 N CA 0.278 53.258 53.050 -0.117 0.000 0.937 36 N CB 1.787 40.084 38.487 -0.316 0.000 1.122 36 N HN 1.030 nan 8.380 nan 0.000 0.499 37 T N -0.304 114.274 114.554 0.040 0.000 3.129 37 T HA 0.156 4.589 4.350 0.138 0.000 0.251 37 T C 0.422 175.176 174.700 0.090 0.000 1.117 37 T CA -0.112 62.082 62.100 0.158 0.000 1.034 37 T CB -0.283 68.649 68.868 0.107 0.000 0.968 37 T HN 0.270 nan 8.240 nan 0.000 0.526 38 N N 1.560 120.246 118.700 -0.024 0.000 2.492 38 N HA 0.165 4.988 4.740 0.138 0.000 0.262 38 N C 1.272 176.720 175.510 -0.104 0.000 1.202 38 N CA -0.141 52.844 53.050 -0.108 0.000 0.926 38 N CB 1.728 40.140 38.487 -0.125 0.000 1.078 38 N HN -0.027 nan 8.380 nan 0.000 0.454 39 V N 0.628 120.353 119.914 -0.315 0.000 2.453 39 V HA -0.137 4.066 4.120 0.138 0.000 0.247 39 V C 0.770 176.807 176.094 -0.096 0.000 1.048 39 V CA 1.200 63.284 62.300 -0.359 0.000 1.049 39 V CB -0.345 31.084 31.823 -0.656 0.000 0.672 39 V HN 0.617 nan 8.190 nan 0.000 0.457 40 D N 1.087 121.420 120.400 -0.111 0.000 2.365 40 D HA 0.114 4.837 4.640 0.138 0.000 0.237 40 D C -1.493 174.776 176.300 -0.051 0.000 1.190 40 D CA -2.230 51.729 54.000 -0.067 0.000 0.867 40 D CB 1.654 42.405 40.800 -0.081 0.000 1.050 40 D HN 0.199 nan 8.370 nan 0.000 0.491 41 P HA -0.055 nan 4.420 nan 0.000 0.237 41 P C 0.986 178.258 177.300 -0.046 0.000 1.178 41 P CA 0.599 63.681 63.100 -0.030 0.000 0.766 41 P CB -0.003 31.696 31.700 -0.001 0.000 0.876 42 T N -3.408 111.121 114.554 -0.042 0.000 3.100 42 T HA 0.130 4.562 4.350 0.138 0.000 0.253 42 T C 0.878 175.547 174.700 -0.051 0.000 1.118 42 T CA -0.057 62.019 62.100 -0.039 0.000 1.058 42 T CB -0.555 68.295 68.868 -0.030 0.000 0.953 42 T HN -0.039 nan 8.240 nan 0.000 0.515 43 L N 1.715 122.896 121.223 -0.069 0.000 2.439 43 L HA 0.425 4.847 4.340 0.138 0.000 0.261 43 L C -2.026 174.782 176.870 -0.103 0.000 1.153 43 L CA -2.629 52.163 54.840 -0.081 0.000 0.808 43 L CB 0.170 42.173 42.059 -0.093 0.000 1.126 43 L HN -0.008 nan 8.230 nan 0.000 0.460 44 P HA 0.104 nan 4.420 nan 0.000 0.265 44 P C -2.476 174.685 177.300 -0.231 0.000 1.193 44 P CA -0.839 62.189 63.100 -0.121 0.000 0.765 44 P CB -0.304 31.350 31.700 -0.076 0.000 0.823 45 P HA 0.129 nan 4.420 nan 0.000 0.269 45 P C -0.212 176.686 177.300 -0.670 0.000 1.209 45 P CA 0.004 62.665 63.100 -0.731 0.000 0.776 45 P CB 0.476 31.256 31.700 -1.533 0.000 0.876 46 R N 3.153 123.351 120.500 -0.505 0.000 2.522 46 R HA 0.200 4.622 4.340 0.138 0.000 0.290 46 R C -0.725 175.450 176.300 -0.209 0.000 1.216 46 R CA -0.509 55.427 56.100 -0.272 0.000 1.250 46 R CB -0.176 30.038 30.300 -0.144 0.000 1.143 46 R HN 0.492 nan 8.270 nan 0.000 0.553 47 W N 3.146 124.449 121.300 0.004 0.000 2.210 47 W HA 0.339 5.081 4.660 0.138 0.000 0.330 47 W C 0.360 176.882 176.519 0.005 0.000 1.334 47 W CA -0.224 57.120 57.345 -0.002 0.000 1.227 47 W CB 1.017 30.470 29.460 -0.011 0.000 1.178 47 W HN 0.519 nan 8.180 nan 0.000 0.560 48 A N 3.164 126.169 122.820 0.307 0.000 2.587 48 A HA 0.810 5.213 4.320 0.138 0.000 0.293 48 A C -1.687 175.978 177.584 0.135 0.000 1.087 48 A CA -0.937 51.204 52.037 0.173 0.000 0.692 48 A CB 1.157 20.234 19.000 0.128 0.000 1.291 48 A HN 0.582 nan 8.150 nan 0.000 0.407 49 L N 0.946 122.221 121.223 0.087 0.000 2.307 49 L HA 0.745 5.167 4.340 0.138 0.000 0.284 49 L C 0.288 177.189 176.870 0.051 0.000 1.023 49 L CA -0.527 54.345 54.840 0.052 0.000 0.810 49 L CB 1.804 43.884 42.059 0.035 0.000 1.231 49 L HN 0.856 nan 8.230 nan 0.000 0.423 50 A N 1.788 124.629 122.820 0.034 0.000 2.355 50 A HA 0.838 5.241 4.320 0.138 0.000 0.317 50 A C -0.255 177.340 177.584 0.018 0.000 1.094 50 A CA -0.484 51.572 52.037 0.033 0.000 0.764 50 A CB 1.608 20.622 19.000 0.022 0.000 1.230 50 A HN 0.674 nan 8.150 nan 0.000 0.448 51 T N -0.356 114.215 114.554 0.027 0.000 2.908 51 T HA 0.823 5.256 4.350 0.138 0.000 0.290 51 T C -0.456 174.259 174.700 0.025 0.000 1.034 51 T CA -0.829 61.283 62.100 0.020 0.000 1.010 51 T CB 1.719 70.602 68.868 0.025 0.000 1.068 51 T HN 0.822 nan 8.240 nan 0.000 0.481 52 R N 1.475 121.986 120.500 0.018 0.000 2.522 52 R HA 0.333 4.756 4.340 0.138 0.000 0.283 52 R C -1.399 174.927 176.300 0.044 0.000 1.074 52 R CA -0.656 55.464 56.100 0.033 0.000 0.925 52 R CB 1.351 31.660 30.300 0.015 0.000 1.205 52 R HN 0.721 nan 8.270 nan 0.000 0.436 53 N N 5.225 123.962 118.700 0.061 0.000 2.430 53 N HA 0.258 5.081 4.740 0.138 0.000 0.265 53 N C -0.376 175.198 175.510 0.108 0.000 1.100 53 N CA 0.054 53.146 53.050 0.069 0.000 0.961 53 N CB 0.579 39.101 38.487 0.058 0.000 1.075 53 N HN 0.558 nan 8.380 nan 0.000 0.478 54 I N -1.000 119.641 120.570 0.120 0.000 3.264 54 I HA 0.508 4.761 4.170 0.138 0.000 0.315 54 I C 0.326 176.531 176.117 0.148 0.000 1.154 54 I CA -0.769 60.648 61.300 0.195 0.000 0.962 54 I CB 1.977 40.161 38.000 0.308 0.000 1.265 54 I HN 0.105 nan 8.210 nan 0.000 0.463 55 T N 0.865 115.517 114.554 0.163 0.000 3.056 55 T HA 0.573 5.005 4.350 0.138 0.000 0.241 55 T C 0.395 175.165 174.700 0.116 0.000 1.006 55 T CA 0.601 62.763 62.100 0.104 0.000 1.115 55 T CB 0.377 69.281 68.868 0.060 0.000 0.939 55 T HN 0.841 nan 8.240 nan 0.000 0.462 56 A N 0.681 123.607 122.820 0.178 0.000 2.594 56 A HA 0.775 5.178 4.320 0.138 0.000 0.295 56 A C -1.901 175.874 177.584 0.318 0.000 1.071 56 A CA -0.717 51.423 52.037 0.173 0.000 0.685 56 A CB 1.134 20.192 19.000 0.097 0.000 1.285 56 A HN 0.294 nan 8.150 nan 0.000 0.405 57 I N 1.571 122.283 120.570 0.237 0.000 2.534 57 I HA 0.352 4.605 4.170 0.138 0.000 0.288 57 I C -2.616 173.603 176.117 0.170 0.000 1.077 57 I CA -2.177 59.287 61.300 0.274 0.000 1.051 57 I CB 2.655 40.730 38.000 0.125 0.000 1.234 57 I HN 0.332 nan 8.210 nan 0.000 0.425 58 P HA 0.098 nan 4.420 nan 0.000 0.263 58 P C 0.848 178.194 177.300 0.076 0.000 1.195 58 P CA 0.828 63.993 63.100 0.109 0.000 0.762 58 P CB 0.542 32.310 31.700 0.113 0.000 0.799 59 G N 2.852 111.684 108.800 0.052 0.000 2.213 59 G HA2 -0.235 3.808 3.960 0.138 0.000 0.236 59 G HA3 -0.235 3.808 3.960 0.138 0.000 0.236 59 G C 0.032 174.948 174.900 0.027 0.000 0.991 59 G CA -0.466 44.654 45.100 0.034 0.000 0.629 59 G HN 0.475 nan 8.290 nan 0.000 0.517 60 I N 2.722 123.315 120.570 0.038 0.000 2.361 60 I HA 0.448 4.701 4.170 0.138 0.000 0.282 60 I C -0.483 175.652 176.117 0.030 0.000 1.075 60 I CA -0.971 60.346 61.300 0.030 0.000 1.205 60 I CB 1.080 39.100 38.000 0.033 0.000 1.406 60 I HN 0.094 nan 8.210 nan 0.000 0.481 61 E N 3.869 124.081 120.200 0.020 0.000 2.256 61 E HA 0.544 4.977 4.350 0.138 0.000 0.268 61 E C 0.811 177.418 176.600 0.011 0.000 0.877 61 E CA -0.275 56.135 56.400 0.018 0.000 0.757 61 E CB 1.783 31.494 29.700 0.017 0.000 1.183 61 E HN 0.538 nan 8.360 nan 0.000 0.418 62 G N 4.926 113.732 108.800 0.011 0.000 3.133 62 G HA2 -0.465 3.577 3.960 0.138 0.000 0.357 62 G HA3 -0.465 3.577 3.960 0.138 0.000 0.357 62 G C 0.841 175.743 174.900 0.004 0.000 1.229 62 G CA 1.117 46.221 45.100 0.007 0.000 1.018 62 G HN 0.646 nan 8.290 nan 0.000 0.635 63 D N 0.405 120.806 120.400 0.000 0.000 2.097 63 D HA -0.102 4.621 4.640 0.138 0.000 0.195 63 D C 2.744 179.040 176.300 -0.006 0.000 0.989 63 D CA 2.619 56.617 54.000 -0.004 0.000 0.827 63 D CB -0.520 40.276 40.800 -0.006 0.000 0.966 63 D HN 0.672 nan 8.370 nan 0.000 0.456 64 T N -1.135 113.416 114.554 -0.006 0.000 3.118 64 T HA -0.062 4.371 4.350 0.138 0.000 0.260 64 T C 1.264 175.962 174.700 -0.004 0.000 1.139 64 T CA -0.075 62.019 62.100 -0.010 0.000 1.085 64 T CB -0.056 68.805 68.868 -0.012 0.000 0.934 64 T HN -0.069 nan 8.240 nan 0.000 0.518 65 R N 2.261 122.763 120.500 0.003 0.000 3.268 65 R HA 0.269 4.692 4.340 0.138 0.000 0.217 65 R C -0.434 175.870 176.300 0.006 0.000 1.568 65 R CA -0.288 55.818 56.100 0.009 0.000 1.322 65 R CB -0.333 29.976 30.300 0.016 0.000 1.280 65 R HN 0.631 nan 8.270 nan 0.000 0.667 66 K N -0.501 119.901 120.400 0.003 0.000 2.556 66 K HA 0.242 4.645 4.320 0.138 0.000 0.274 66 K C -0.965 175.636 176.600 0.002 0.000 0.966 66 K CA -1.060 55.228 56.287 0.002 0.000 0.865 66 K CB 1.330 33.828 32.500 -0.003 0.000 1.444 66 K HN -0.091 nan 8.250 nan 0.000 0.433 67 V N 1.801 121.717 119.914 0.003 0.000 2.584 67 V HA 0.185 4.387 4.120 0.138 0.000 0.303 67 V C 1.406 177.501 176.094 0.001 0.000 1.035 67 V CA 2.007 64.310 62.300 0.005 0.000 1.172 67 V CB -0.090 31.737 31.823 0.006 0.000 0.896 67 V HN 1.130 nan 8.190 nan 0.000 0.486 68 G N 3.686 112.489 108.800 0.005 0.000 2.238 68 G HA2 -0.216 3.827 3.960 0.138 0.000 0.217 68 G HA3 -0.216 3.827 3.960 0.138 0.000 0.217 68 G C 0.360 175.252 174.900 -0.014 0.000 0.996 68 G CA -0.024 45.076 45.100 -0.000 0.000 0.632 68 G HN 0.734 nan 8.290 nan 0.000 0.503 69 T N 2.981 117.526 114.554 -0.016 0.000 2.902 69 T HA 0.386 4.819 4.350 0.138 0.000 0.301 69 T C 0.862 175.547 174.700 -0.025 0.000 1.012 69 T CA 0.103 62.183 62.100 -0.034 0.000 1.151 69 T CB 0.483 69.337 68.868 -0.024 0.000 0.946 69 T HN 0.380 nan 8.240 nan 0.000 0.542 70 R N 2.916 123.360 120.500 -0.094 0.000 2.438 70 R HA 0.405 4.827 4.340 0.138 0.000 0.287 70 R C -0.279 176.030 176.300 0.014 0.000 1.077 70 R CA -0.048 55.992 56.100 -0.101 0.000 1.034 70 R CB 0.431 30.394 30.300 -0.563 0.000 0.993 70 R HN 0.568 nan 8.270 nan 0.000 0.459 71 I N 5.121 125.796 120.570 0.176 0.000 2.503 71 I HA 0.235 4.488 4.170 0.138 0.000 0.282 71 I C -2.192 174.035 176.117 0.184 0.000 1.059 71 I CA -2.408 58.958 61.300 0.110 0.000 1.081 71 I CB 2.224 40.235 38.000 0.018 0.000 1.210 71 I HN 0.340 nan 8.210 nan 0.000 0.450 72 P HA 0.352 nan 4.420 nan 0.000 0.275 72 P C -0.808 176.496 177.300 0.006 0.000 1.227 72 P CA -0.035 63.154 63.100 0.148 0.000 0.781 72 P CB 1.839 33.633 31.700 0.156 0.000 0.906 73 A N 2.346 125.140 122.820 -0.043 0.000 2.569 73 A HA 0.718 5.121 4.320 0.138 0.000 0.290 73 A C -0.636 176.898 177.584 -0.082 0.000 1.136 73 A CA -0.628 51.352 52.037 -0.095 0.000 0.710 73 A CB 1.534 20.454 19.000 -0.133 0.000 1.303 73 A HN 0.392 nan 8.150 nan 0.000 0.413 74 V N -2.064 117.796 119.914 -0.090 0.000 2.667 74 V HA 0.879 5.081 4.120 0.138 0.000 0.308 74 V C 0.240 176.276 176.094 -0.096 0.000 1.048 74 V CA -0.355 61.898 62.300 -0.078 0.000 0.928 74 V CB 1.241 33.030 31.823 -0.057 0.000 1.004 74 V HN 1.874 nan 8.190 nan 0.000 0.444 75 A N 3.905 126.664 122.820 -0.102 0.000 2.391 75 A HA 0.658 5.061 4.320 0.138 0.000 0.316 75 A C -0.123 177.354 177.584 -0.178 0.000 1.381 75 A CA -0.406 51.553 52.037 -0.130 0.000 0.998 75 A CB -0.057 18.870 19.000 -0.122 0.000 1.147 75 A HN 1.170 nan 8.150 nan 0.000 0.545 76 V N 4.162 123.977 119.914 -0.166 0.000 2.408 76 V HA 0.283 4.485 4.120 0.138 0.000 0.267 76 V C 0.980 176.901 176.094 -0.289 0.000 1.047 76 V CA 0.010 62.195 62.300 -0.191 0.000 0.937 76 V CB 0.671 32.430 31.823 -0.107 0.000 0.999 76 V HN 0.958 nan 8.190 nan 0.000 0.472 77 T N 2.695 116.966 114.554 -0.471 0.000 2.909 77 T HA 0.684 5.117 4.350 0.138 0.000 0.289 77 T C 0.653 175.077 174.700 -0.460 0.000 1.005 77 T CA 0.118 61.765 62.100 -0.756 0.000 1.084 77 T CB 1.965 69.779 68.868 -1.756 0.000 0.975 77 T HN 0.712 nan 8.240 nan 0.000 0.509 78 G N 0.773 109.397 108.800 -0.294 0.000 3.414 78 G HA2 0.341 4.383 3.960 0.138 0.000 0.196 78 G HA3 0.341 4.383 3.960 0.138 0.000 0.196 78 G C -0.274 174.665 174.900 0.064 0.000 1.486 78 G CA -0.665 44.367 45.100 -0.113 0.000 0.811 78 G HN 0.936 nan 8.290 nan 0.000 0.704 79 Q N 0.578 120.380 119.800 0.004 0.000 2.337 79 Q HA 0.317 4.740 4.340 0.138 0.000 0.270 79 Q C -0.011 176.088 176.000 0.166 0.000 1.002 79 Q CA -0.068 55.752 55.803 0.029 0.000 0.888 79 Q CB 0.582 29.229 28.738 -0.153 0.000 1.222 79 Q HN 0.441 nan 8.270 nan 0.000 0.400 80 R N 2.049 122.619 120.500 0.116 0.000 2.670 80 R HA 0.564 4.986 4.340 0.138 0.000 0.289 80 R C -1.581 174.657 176.300 -0.103 0.000 0.965 80 R CA -0.266 55.789 56.100 -0.074 0.000 0.899 80 R CB 1.617 31.730 30.300 -0.310 0.000 1.173 80 R HN 0.849 nan 8.270 nan 0.000 0.456 81 S N 1.117 116.735 115.700 -0.136 0.000 2.570 81 S HA 0.490 5.043 4.470 0.138 0.000 0.270 81 S C -1.265 173.264 174.600 -0.118 0.000 1.149 81 S CA -0.854 57.288 58.200 -0.096 0.000 0.837 81 S CB 1.992 65.166 63.200 -0.043 0.000 1.124 81 S HN 0.274 nan 8.310 nan 0.000 0.465 82 V N 2.042 121.901 119.914 -0.091 0.000 2.350 82 V HA 0.749 4.952 4.120 0.138 0.000 0.285 82 V C 0.855 176.914 176.094 -0.058 0.000 1.014 82 V CA 0.289 62.535 62.300 -0.089 0.000 0.831 82 V CB 0.595 32.364 31.823 -0.090 0.000 1.000 82 V HN 1.229 nan 8.190 nan 0.000 0.433 83 G N 3.071 111.840 108.800 -0.053 0.000 3.069 83 G HA2 0.126 4.169 3.960 0.138 0.000 0.205 83 G HA3 0.126 4.169 3.960 0.138 0.000 0.205 83 G C 0.620 175.497 174.900 -0.038 0.000 1.771 83 G CA -0.016 45.062 45.100 -0.036 0.000 0.739 83 G HN 0.545 nan 8.290 nan 0.000 0.784 84 N N 0.610 119.291 118.700 -0.032 0.000 2.459 84 N HA 0.045 4.868 4.740 0.138 0.000 0.181 84 N C 0.504 175.988 175.510 -0.043 0.000 1.046 84 N CA 0.703 53.733 53.050 -0.032 0.000 0.904 84 N CB 0.101 38.575 38.487 -0.023 0.000 0.964 84 N HN 0.442 nan 8.380 nan 0.000 0.444 85 Q N -0.042 119.726 119.800 -0.054 0.000 2.456 85 Q HA 0.273 4.695 4.340 0.138 0.000 0.283 85 Q C -1.877 174.062 176.000 -0.102 0.000 1.084 85 Q CA -0.748 55.010 55.803 -0.074 0.000 0.801 85 Q CB 1.490 30.186 28.738 -0.070 0.000 1.434 85 Q HN -0.178 nan 8.270 nan 0.000 0.419 86 D N 1.552 121.870 120.400 -0.137 0.000 2.443 86 D HA 0.358 5.080 4.640 0.138 0.000 0.221 86 D C -1.164 174.970 176.300 -0.277 0.000 1.097 86 D CA 0.066 53.947 54.000 -0.198 0.000 0.865 86 D CB 0.534 41.215 40.800 -0.198 0.000 1.034 86 D HN 0.619 nan 8.370 nan 0.000 0.511 87 S N 2.145 117.668 115.700 -0.296 0.000 2.588 87 S HA 0.564 5.116 4.470 0.138 0.000 0.275 87 S C -0.740 173.654 174.600 -0.343 0.000 1.130 87 S CA -1.115 56.897 58.200 -0.314 0.000 0.855 87 S CB 0.484 63.607 63.200 -0.128 0.000 1.116 87 S HN 0.357 nan 8.310 nan 0.000 0.472 88 W N 1.587 122.850 121.300 -0.061 0.000 2.303 88 W HA 0.318 5.047 4.660 0.115 0.000 0.318 88 W C 0.504 176.972 176.519 -0.084 0.000 1.362 88 W CA -0.307 56.991 57.345 -0.077 0.000 1.234 88 W CB 0.460 29.875 29.460 -0.074 0.000 1.248 88 W HN 0.714 nan 8.180 nan 0.000 0.546 89 D N 1.807 122.266 120.400 0.098 0.000 2.289 89 D HA -0.055 4.668 4.640 0.138 0.000 0.207 89 D C 0.114 176.309 176.300 -0.174 0.000 0.966 89 D CA 1.064 55.039 54.000 -0.040 0.000 0.868 89 D CB 0.369 41.083 40.800 -0.143 0.000 0.943 89 D HN 0.515 nan 8.370 nan 0.000 0.514 90 Q N 0.138 119.840 119.800 -0.162 0.000 2.331 90 Q HA 0.669 5.092 4.340 0.138 0.000 0.272 90 Q C -0.828 175.122 176.000 -0.082 0.000 1.062 90 Q CA -0.320 55.379 55.803 -0.173 0.000 0.806 90 Q CB 3.140 31.682 28.738 -0.327 0.000 1.312 90 Q HN -0.059 nan 8.270 nan 0.000 0.431 91 I N 0.969 121.506 120.570 -0.055 0.000 2.571 91 I HA 0.392 4.645 4.170 0.138 0.000 0.289 91 I C -0.978 175.104 176.117 -0.059 0.000 1.115 91 I CA -0.640 60.596 61.300 -0.105 0.000 1.045 91 I CB 2.404 40.346 38.000 -0.096 0.000 1.238 91 I HN 0.470 nan 8.210 nan 0.000 0.424 92 S N 7.287 122.940 115.700 -0.079 0.000 2.498 92 S HA 0.619 5.172 4.470 0.138 0.000 0.317 92 S C -2.656 171.902 174.600 -0.069 0.000 1.090 92 S CA -1.575 56.599 58.200 -0.043 0.000 1.089 92 S CB 1.322 64.511 63.200 -0.017 0.000 0.997 92 S HN 0.264 nan 8.310 nan 0.000 0.470 93 P HA 0.232 nan 4.420 nan 0.000 0.276 93 P C -0.895 176.302 177.300 -0.172 0.000 1.230 93 P CA -0.380 62.650 63.100 -0.117 0.000 0.776 93 P CB 0.516 32.147 31.700 -0.115 0.000 0.888 94 M N 4.831 124.315 119.600 -0.193 0.000 2.125 94 M HA 0.418 4.981 4.480 0.138 0.000 0.321 94 M C -2.754 173.316 176.300 -0.383 0.000 0.983 94 M CA -2.751 52.369 55.300 -0.299 0.000 0.934 94 M CB 2.058 34.614 32.600 -0.073 0.000 1.542 94 M HN 0.027 nan 8.290 nan 0.000 0.424 95 P HA 0.036 nan 4.420 nan 0.000 0.262 95 P C 0.471 177.607 177.300 -0.273 0.000 1.182 95 P CA 0.324 63.110 63.100 -0.524 0.000 0.761 95 P CB 0.436 31.650 31.700 -0.810 0.000 0.795 96 I N 2.719 123.217 120.570 -0.121 0.000 2.264 96 I HA -0.309 3.944 4.170 0.138 0.000 0.248 96 I C 2.164 178.298 176.117 0.029 0.000 1.111 96 I CA 1.739 63.026 61.300 -0.023 0.000 1.382 96 I CB -0.518 37.480 38.000 -0.003 0.000 1.060 96 I HN 0.386 nan 8.210 nan 0.000 0.418 97 A N 0.180 123.009 122.820 0.015 0.000 2.076 97 A HA -0.218 4.185 4.320 0.138 0.000 0.220 97 A C 1.888 179.605 177.584 0.221 0.000 1.160 97 A CA 1.153 53.241 52.037 0.085 0.000 0.653 97 A CB -0.839 18.200 19.000 0.065 0.000 0.801 97 A HN 0.540 nan 8.150 nan 0.000 0.455 98 W N -0.246 121.060 121.300 0.010 0.000 2.350 98 W HA -0.088 4.653 4.660 0.135 0.000 0.289 98 W C 2.642 179.163 176.519 0.004 0.000 1.215 98 W CA 0.773 58.121 57.345 0.006 0.000 1.236 98 W CB -0.984 28.478 29.460 0.004 0.000 1.130 98 W HN 0.451 nan 8.180 nan 0.000 0.541 99 A N -1.409 121.545 122.820 0.223 0.000 1.878 99 A HA 0.087 4.489 4.320 0.138 0.000 0.213 99 A C 0.891 178.529 177.584 0.090 0.000 1.192 99 A CA 1.836 53.948 52.037 0.126 0.000 0.619 99 A CB -0.390 18.666 19.000 0.092 0.000 0.837 99 A HN 0.052 nan 8.150 nan 0.000 0.446 100 T N -1.453 113.152 114.554 0.085 0.000 3.193 100 T HA 0.458 4.891 4.350 0.138 0.000 0.332 100 T C -2.937 171.800 174.700 0.062 0.000 1.208 100 T CA -0.841 61.298 62.100 0.064 0.000 1.080 100 T CB 2.095 70.989 68.868 0.044 0.000 1.180 100 T HN -0.018 nan 8.240 nan 0.000 0.469 101 P HA 0.199 nan 4.420 nan 0.000 0.257 101 P C 0.063 177.383 177.300 0.033 0.000 1.325 101 P CA -0.160 62.970 63.100 0.049 0.000 0.850 101 P CB -0.371 31.360 31.700 0.053 0.000 1.324 102 D N 1.008 121.426 120.400 0.030 0.000 2.586 102 D HA -0.078 4.645 4.640 0.138 0.000 0.234 102 D C 1.633 177.944 176.300 0.018 0.000 1.132 102 D CA 0.477 54.490 54.000 0.022 0.000 0.860 102 D CB 0.851 41.663 40.800 0.021 0.000 1.159 102 D HN -0.021 nan 8.370 nan 0.000 0.490 103 S N 1.929 117.636 115.700 0.013 0.000 2.399 103 S HA -0.186 4.366 4.470 0.138 0.000 0.231 103 S C 1.917 176.522 174.600 0.008 0.000 1.022 103 S CA 1.117 59.322 58.200 0.008 0.000 0.983 103 S CB -0.185 63.017 63.200 0.003 0.000 0.803 103 S HN 0.400 nan 8.310 nan 0.000 0.480 104 S N 1.208 116.914 115.700 0.010 0.000 2.368 104 S HA -0.018 4.534 4.470 0.138 0.000 0.225 104 S C 1.933 176.542 174.600 0.016 0.000 1.030 104 S CA 1.249 59.455 58.200 0.011 0.000 0.999 104 S CB -0.584 62.623 63.200 0.011 0.000 0.844 104 S HN 0.449 nan 8.310 nan 0.000 0.459 105 V N 2.310 122.235 119.914 0.018 0.000 2.261 105 V HA -0.145 4.058 4.120 0.138 0.000 0.246 105 V C 2.187 178.297 176.094 0.027 0.000 1.047 105 V CA 1.330 63.644 62.300 0.023 0.000 1.015 105 V CB -0.543 31.295 31.823 0.025 0.000 0.642 105 V HN 0.419 nan 8.190 nan 0.000 0.446 106 I N 0.485 121.070 120.570 0.025 0.000 2.252 106 I HA -0.144 4.109 4.170 0.138 0.000 0.245 106 I C 2.678 178.811 176.117 0.028 0.000 1.102 106 I CA 1.834 63.151 61.300 0.028 0.000 1.385 106 I CB -1.643 36.369 38.000 0.019 0.000 1.064 106 I HN 0.303 nan 8.210 nan 0.000 0.414 107 A N 0.801 123.630 122.820 0.014 0.000 1.930 107 A HA -0.221 4.181 4.320 0.138 0.000 0.217 107 A C 2.535 180.133 177.584 0.023 0.000 1.175 107 A CA 1.666 53.706 52.037 0.005 0.000 0.627 107 A CB -0.621 18.375 19.000 -0.005 0.000 0.815 107 A HN 0.350 nan 8.150 nan 0.000 0.443 108 R N -0.365 120.152 120.500 0.029 0.000 2.075 108 R HA -0.044 4.379 4.340 0.138 0.000 0.232 108 R C 2.256 178.591 176.300 0.058 0.000 1.126 108 R CA 1.453 57.575 56.100 0.037 0.000 0.963 108 R CB -0.412 29.906 30.300 0.029 0.000 0.858 108 R HN 0.411 nan 8.270 nan 0.000 0.435 109 A N 1.019 123.878 122.820 0.064 0.000 1.877 109 A HA -0.179 4.224 4.320 0.138 0.000 0.216 109 A C 1.917 179.596 177.584 0.158 0.000 1.186 109 A CA 1.648 53.737 52.037 0.087 0.000 0.620 109 A CB -0.496 18.547 19.000 0.071 0.000 0.822 109 A HN 0.514 nan 8.150 nan 0.000 0.443 110 E N 0.242 120.550 120.200 0.179 0.000 2.085 110 E HA -0.180 4.253 4.350 0.138 0.000 0.194 110 E C 2.334 179.108 176.600 0.289 0.000 0.994 110 E CA 1.648 58.224 56.400 0.293 0.000 0.801 110 E CB -0.246 29.485 29.700 0.052 0.000 0.743 110 E HN 0.798 nan 8.360 nan 0.000 0.453 111 S N 0.077 115.860 115.700 0.140 0.000 2.453 111 S HA -0.060 4.493 4.470 0.138 0.000 0.231 111 S C 1.999 176.674 174.600 0.126 0.000 1.005 111 S CA 1.100 59.368 58.200 0.114 0.000 0.949 111 S CB -0.144 63.087 63.200 0.053 0.000 0.774 111 S HN 0.058 nan 8.310 nan 0.000 0.510 112 T N 2.151 116.776 114.554 0.118 0.000 2.904 112 T HA 0.268 4.701 4.350 0.138 0.000 0.267 112 T C 0.658 175.408 174.700 0.084 0.000 1.059 112 T CA 0.452 62.603 62.100 0.085 0.000 1.137 112 T CB -0.419 68.486 68.868 0.062 0.000 0.879 112 T HN 0.413 nan 8.240 nan 0.000 0.467 113 I N 2.980 123.622 120.570 0.120 0.000 2.517 113 I HA 0.161 4.414 4.170 0.138 0.000 0.285 113 I C -2.256 173.896 176.117 0.059 0.000 1.106 113 I CA -2.374 58.931 61.300 0.009 0.000 1.402 113 I CB 0.551 38.434 38.000 -0.194 0.000 1.399 113 I HN -0.083 nan 8.210 nan 0.000 0.535 114 P HA -0.044 nan 4.420 nan 0.000 0.265 114 P C 0.657 178.007 177.300 0.083 0.000 1.187 114 P CA 0.116 63.238 63.100 0.037 0.000 0.766 114 P CB 0.547 32.250 31.700 0.004 0.000 0.820 115 S N 1.782 117.567 115.700 0.141 0.000 2.419 115 S HA -0.214 4.339 4.470 0.138 0.000 0.233 115 S C 1.298 175.964 174.600 0.109 0.000 1.016 115 S CA 1.257 59.575 58.200 0.197 0.000 0.974 115 S CB -0.830 62.441 63.200 0.117 0.000 0.786 115 S HN 0.438 nan 8.310 nan 0.000 0.492 116 E N 1.970 122.182 120.200 0.021 0.000 2.110 116 E HA -0.140 4.292 4.350 0.138 0.000 0.193 116 E C 2.302 178.822 176.600 -0.133 0.000 0.988 116 E CA 1.443 57.818 56.400 -0.042 0.000 0.804 116 E CB -0.413 29.258 29.700 -0.048 0.000 0.745 116 E HN 0.681 nan 8.360 nan 0.000 0.458 117 Q N -0.615 119.059 119.800 -0.211 0.000 2.079 117 Q HA -0.120 4.302 4.340 0.138 0.000 0.200 117 Q C 1.863 177.681 176.000 -0.304 0.000 0.974 117 Q CA 1.235 56.799 55.803 -0.399 0.000 0.840 117 Q CB -0.244 28.195 28.738 -0.499 0.000 0.898 117 Q HN 0.410 nan 8.270 nan 0.000 0.430 118 W N 0.576 121.799 121.300 -0.128 0.000 2.335 118 W HA -0.190 4.555 4.660 0.141 0.000 0.311 118 W C 2.473 178.934 176.519 -0.097 0.000 1.213 118 W CA 1.282 58.569 57.345 -0.097 0.000 1.274 118 W CB -0.361 29.058 29.460 -0.067 0.000 1.148 118 W HN 0.089 nan 8.180 nan 0.000 0.498 119 T N -0.469 114.164 114.554 0.132 0.000 2.708 119 T HA -0.210 4.222 4.350 0.138 0.000 0.266 119 T C 1.575 176.264 174.700 -0.018 0.000 1.037 119 T CA 2.108 64.235 62.100 0.045 0.000 1.146 119 T CB -0.804 68.073 68.868 0.016 0.000 0.865 119 T HN 0.092 nan 8.240 nan 0.000 0.435 120 T N 2.353 116.851 114.554 -0.093 0.000 2.720 120 T HA -0.063 4.370 4.350 0.138 0.000 0.268 120 T C 1.879 176.511 174.700 -0.115 0.000 1.037 120 T CA 0.924 62.935 62.100 -0.147 0.000 1.144 120 T CB -0.477 68.211 68.868 -0.300 0.000 0.864 120 T HN 0.106 nan 8.240 nan 0.000 0.444 121 L N 1.995 123.152 121.223 -0.111 0.000 2.017 121 L HA -0.100 4.322 4.340 0.138 0.000 0.208 121 L C 2.642 179.512 176.870 0.001 0.000 1.073 121 L CA 2.367 57.170 54.840 -0.062 0.000 0.745 121 L CB -1.143 40.883 42.059 -0.056 0.000 0.894 121 L HN 0.367 nan 8.230 nan 0.000 0.432 122 S N -1.237 114.487 115.700 0.040 0.000 2.382 122 S HA -0.225 4.328 4.470 0.138 0.000 0.228 122 S C 2.001 176.609 174.600 0.012 0.000 1.027 122 S CA 1.201 59.425 58.200 0.041 0.000 0.991 122 S CB -0.660 62.572 63.200 0.054 0.000 0.823 122 S HN 0.530 nan 8.310 nan 0.000 0.469 123 K N 1.163 121.562 120.400 -0.002 0.000 2.211 123 K HA 0.113 4.516 4.320 0.138 0.000 0.203 123 K C 1.141 177.735 176.600 -0.009 0.000 1.050 123 K CA 0.895 57.177 56.287 -0.008 0.000 0.945 123 K CB -0.207 32.282 32.500 -0.017 0.000 0.732 123 K HN 0.443 nan 8.250 nan 0.000 0.451 124 N N 0.734 119.426 118.700 -0.014 0.000 2.230 124 N HA -0.016 4.806 4.740 0.138 0.000 0.202 124 N C 1.274 176.784 175.510 -0.001 0.000 1.119 124 N CA 0.089 53.133 53.050 -0.010 0.000 0.851 124 N CB 0.420 38.896 38.487 -0.019 0.000 0.990 124 N HN 0.035 nan 8.380 nan 0.000 0.497 125 L N 2.318 123.542 121.223 0.003 0.000 2.127 125 L HA -0.156 4.266 4.340 0.138 0.000 0.211 125 L C 1.644 178.519 176.870 0.009 0.000 1.089 125 L CA 1.531 56.377 54.840 0.009 0.000 0.757 125 L CB -0.513 41.554 42.059 0.015 0.000 0.899 125 L HN 0.238 nan 8.230 nan 0.000 0.434 126 N N -1.002 117.702 118.700 0.007 0.000 2.571 126 N HA -0.167 4.655 4.740 0.138 0.000 0.189 126 N C 1.128 176.643 175.510 0.008 0.000 1.154 126 N CA 0.829 53.883 53.050 0.007 0.000 0.907 126 N CB -0.577 37.913 38.487 0.005 0.000 0.977 126 N HN 0.320 nan 8.380 nan 0.000 0.449 127 K N -0.114 120.291 120.400 0.009 0.000 2.476 127 K HA 0.116 4.519 4.320 0.138 0.000 0.196 127 K C 1.103 177.711 176.600 0.014 0.000 1.025 127 K CA -0.268 56.026 56.287 0.012 0.000 1.138 127 K CB 0.017 32.525 32.500 0.013 0.000 0.860 127 K HN 0.073 nan 8.250 nan 0.000 0.515 128 L N 1.661 122.892 121.223 0.013 0.000 2.013 128 L HA -0.264 4.159 4.340 0.138 0.000 0.212 128 L C 1.328 178.207 176.870 0.015 0.000 1.073 128 L CA 2.049 56.898 54.840 0.015 0.000 0.753 128 L CB -0.258 41.809 42.059 0.014 0.000 0.890 128 L HN 0.199 nan 8.230 nan 0.000 0.432 129 D N -1.057 119.350 120.400 0.013 0.000 2.144 129 D HA -0.190 4.533 4.640 0.138 0.000 0.200 129 D C 2.200 178.507 176.300 0.012 0.000 0.978 129 D CA 1.200 55.207 54.000 0.011 0.000 0.833 129 D CB -0.108 40.697 40.800 0.009 0.000 0.961 129 D HN 0.554 nan 8.370 nan 0.000 0.470 130 Q N 0.272 120.080 119.800 0.013 0.000 2.084 130 Q HA -0.103 4.320 4.340 0.138 0.000 0.202 130 Q C 2.395 178.407 176.000 0.019 0.000 0.978 130 Q CA 0.873 56.685 55.803 0.015 0.000 0.844 130 Q CB 0.082 28.830 28.738 0.017 0.000 0.898 130 Q HN 0.142 nan 8.270 nan 0.000 0.426 131 V N 0.773 120.701 119.914 0.023 0.000 2.343 131 V HA -0.253 3.949 4.120 0.138 0.000 0.247 131 V C 2.003 178.114 176.094 0.027 0.000 1.051 131 V CA 1.774 64.092 62.300 0.030 0.000 1.036 131 V CB -0.468 31.375 31.823 0.032 0.000 0.654 131 V HN 0.296 nan 8.190 nan 0.000 0.451 132 R N -0.191 120.321 120.500 0.021 0.000 2.280 132 R HA -0.084 4.339 4.340 0.138 0.000 0.207 132 R C 1.919 178.222 176.300 0.006 0.000 1.043 132 R CA 0.774 56.884 56.100 0.016 0.000 1.006 132 R CB -0.128 30.181 30.300 0.015 0.000 0.885 132 R HN 0.631 nan 8.270 nan 0.000 0.467 133 E N 0.195 120.398 120.200 0.005 0.000 2.481 133 E HA -0.041 4.392 4.350 0.138 0.000 0.195 133 E C 0.544 177.137 176.600 -0.010 0.000 1.047 133 E CA 0.540 56.938 56.400 -0.003 0.000 0.867 133 E CB 0.358 30.058 29.700 0.001 0.000 0.858 133 E HN 0.302 nan 8.360 nan 0.000 0.513 134 T N -1.727 112.826 114.554 -0.001 0.000 2.788 134 T HA 0.151 4.584 4.350 0.138 0.000 0.280 134 T C 0.999 175.667 174.700 -0.053 0.000 0.984 134 T CA -0.688 61.409 62.100 -0.004 0.000 0.972 134 T CB 1.801 70.690 68.868 0.036 0.000 1.039 134 T HN -0.125 nan 8.240 nan 0.000 0.530 135 K N -0.619 119.718 120.400 -0.106 0.000 2.097 135 K HA 0.016 4.419 4.320 0.138 0.000 0.205 135 K C 0.347 176.648 176.600 -0.499 0.000 1.050 135 K CA 1.187 57.276 56.287 -0.331 0.000 0.938 135 K CB -0.120 32.120 32.500 -0.435 0.000 0.718 135 K HN 0.638 nan 8.250 nan 0.000 0.442 136 F N 1.308 121.274 119.950 0.028 0.000 2.805 136 F HA 0.212 4.751 4.527 0.021 0.000 0.317 136 F C -0.650 175.167 175.800 0.028 0.000 1.146 136 F CA -0.774 57.244 58.000 0.030 0.000 1.265 136 F CB 0.735 39.758 39.000 0.038 0.000 0.992 136 F HN -0.016 nan 8.300 nan 0.000 0.511 137 D N 1.691 122.170 120.400 0.131 0.000 2.689 137 D HA -0.203 4.520 4.640 0.138 0.000 0.237 137 D C -0.641 175.721 176.300 0.104 0.000 1.148 137 D CA 0.742 54.798 54.000 0.094 0.000 0.656 137 D CB -0.884 39.965 40.800 0.082 0.000 1.050 137 D HN 0.245 nan 8.370 nan 0.000 0.426 138 L N 0.427 121.722 121.223 0.120 0.000 2.516 138 L HA 0.568 4.991 4.340 0.138 0.000 0.267 138 L C -1.908 175.023 176.870 0.101 0.000 0.957 138 L CA -0.871 54.037 54.840 0.113 0.000 0.860 138 L CB 1.880 44.023 42.059 0.140 0.000 1.265 138 L HN 0.039 nan 8.230 nan 0.000 0.403 139 L N 4.144 125.417 121.223 0.082 0.000 2.372 139 L HA 0.543 4.966 4.340 0.138 0.000 0.273 139 L C -0.485 176.432 176.870 0.077 0.000 0.989 139 L CA -0.000 54.883 54.840 0.071 0.000 0.841 139 L CB 1.640 43.732 42.059 0.055 0.000 1.225 139 L HN 0.664 nan 8.230 nan 0.000 0.414 140 E N 4.413 124.659 120.200 0.077 0.000 2.360 140 E HA 0.239 4.672 4.350 0.138 0.000 0.269 140 E C -0.474 176.174 176.600 0.079 0.000 1.022 140 E CA -0.148 56.301 56.400 0.082 0.000 0.887 140 E CB 1.060 30.799 29.700 0.065 0.000 0.990 140 E HN 0.571 nan 8.360 nan 0.000 0.426 141 L N 0.000 121.286 121.223 0.104 0.000 2.949 141 L HA 0.000 4.423 4.340 0.138 0.000 0.249 141 L CA 0.000 54.897 54.840 0.095 0.000 0.813 141 L CB 0.000 42.132 42.059 0.122 0.000 0.961 141 L HN 0.000 nan 8.230 nan 0.000 0.502