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 2j4j_1_E DATA FIRST_RESID 1 DATA SEQUENCE MNIILKISGK FFDEDNVDNL IVLRQSIKEL ADNGFRVGIV TGGGSTARRY DATA SEQUENCE IKLAREIGIG EAYLDLLGIW ASRLNAYLVM FSLQDLAYMH VPQSLEEFIQ DATA SEQUENCE DWSHGKVVVT GGFQPGQSTA AVAALVAEAS SSKTLVVATN VDGVYEKDPR DATA SEQUENCE IYADVKLIPH LTTQDLRKIL EXXXXXXXXX XELLDPLAIK IVERSKIRVI DATA SEQUENCE VMNYRKLNRI IDILKGEEVS SIIEPV 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 0.000 176.438 176.300 0.230 0.000 1.140 1 M CA 0.000 55.318 55.300 0.030 0.000 0.988 1 M CB 0.000 32.581 32.600 -0.032 0.000 1.302 2 N N 1.237 120.116 118.700 0.299 0.000 2.399 2 N HA 0.833 5.572 4.740 -0.000 0.000 0.295 2 N C -1.476 174.229 175.510 0.325 0.000 1.048 2 N CA -0.365 52.919 53.050 0.391 0.000 0.886 2 N CB 2.638 41.367 38.487 0.403 0.000 1.185 2 N HN 0.790 nan 8.380 nan 0.000 0.487 3 I N 1.629 122.377 120.570 0.296 0.000 2.730 3 I HA 0.462 4.632 4.170 -0.000 0.000 0.298 3 I C -1.348 174.805 176.117 0.060 0.000 1.089 3 I CA -0.804 60.562 61.300 0.110 0.000 1.041 3 I CB 1.562 39.523 38.000 -0.065 0.000 1.235 3 I HN 0.237 nan 8.210 nan 0.000 0.423 4 I N 7.133 127.688 120.570 -0.025 0.000 2.441 4 I HA 0.390 4.560 4.170 -0.000 0.000 0.295 4 I C -0.834 175.241 176.117 -0.070 0.000 0.994 4 I CA -0.798 60.466 61.300 -0.059 0.000 1.144 4 I CB 1.570 39.490 38.000 -0.134 0.000 1.314 4 I HN 0.357 nan 8.210 nan 0.000 0.445 5 L N 6.588 127.774 121.223 -0.062 0.000 2.319 5 L HA 0.457 4.796 4.340 -0.000 0.000 0.281 5 L C -0.367 176.449 176.870 -0.089 0.000 1.005 5 L CA -0.720 54.074 54.840 -0.076 0.000 0.828 5 L CB 1.105 43.122 42.059 -0.071 0.000 1.227 5 L HN 0.504 nan 8.230 nan 0.000 0.415 6 K N 5.895 126.240 120.400 -0.091 0.000 2.227 6 K HA 0.526 4.846 4.320 -0.000 0.000 0.280 6 K C -1.158 175.394 176.600 -0.080 0.000 1.041 6 K CA -0.216 56.016 56.287 -0.091 0.000 0.905 6 K CB 0.530 32.978 32.500 -0.086 0.000 1.068 6 K HN 0.528 nan 8.250 nan 0.000 0.470 7 I N 3.754 124.268 120.570 -0.094 0.000 2.354 7 I HA 0.162 4.332 4.170 -0.000 0.000 0.286 7 I C 0.225 176.338 176.117 -0.006 0.000 1.007 7 I CA -0.562 60.646 61.300 -0.153 0.000 1.167 7 I CB 0.664 38.433 38.000 -0.385 0.000 1.320 7 I HN 0.735 nan 8.210 nan 0.000 0.458 8 S N 4.132 119.871 115.700 0.065 0.000 2.554 8 S HA 0.073 4.543 4.470 -0.000 0.000 0.290 8 S C 1.612 176.350 174.600 0.229 0.000 1.309 8 S CA 0.515 58.809 58.200 0.157 0.000 1.047 8 S CB 0.814 64.177 63.200 0.270 0.000 0.828 8 S HN 0.882 nan 8.310 nan 0.000 0.509 9 G N 3.535 112.477 108.800 0.236 0.000 2.448 9 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.219 9 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.219 9 G C 1.332 176.421 174.900 0.316 0.000 1.127 9 G CA 0.684 45.980 45.100 0.327 0.000 0.766 9 G HN 0.826 nan 8.290 nan 0.000 0.552 10 K N -0.484 120.055 120.400 0.232 0.000 2.211 10 K HA -0.057 4.263 4.320 -0.000 0.000 0.204 10 K C 1.986 178.641 176.600 0.091 0.000 1.047 10 K CA 0.881 57.291 56.287 0.204 0.000 0.935 10 K CB -0.306 32.352 32.500 0.263 0.000 0.728 10 K HN 0.391 nan 8.250 nan 0.000 0.452 11 F N 0.480 120.204 119.950 -0.377 0.000 2.154 11 F HA -0.237 4.290 4.527 -0.000 0.000 0.301 11 F C 1.379 176.766 175.800 -0.690 0.000 1.087 11 F CA 1.487 58.886 58.000 -1.003 0.000 1.274 11 F CB -0.020 38.175 39.000 -1.341 0.000 1.009 11 F HN -0.085 nan 8.300 nan 0.000 0.485 12 F N 0.110 120.094 119.950 0.057 0.000 2.473 12 F HA -0.023 4.504 4.527 -0.000 0.000 0.294 12 F C 2.021 177.802 175.800 -0.032 0.000 1.103 12 F CA 0.491 58.502 58.000 0.018 0.000 1.442 12 F CB -0.594 38.465 39.000 0.099 0.000 1.097 12 F HN -0.122 nan 8.300 nan 0.000 0.547 13 D N 0.621 121.100 120.400 0.131 0.000 2.218 13 D HA -0.148 4.492 4.640 -0.000 0.000 0.204 13 D C 1.775 178.083 176.300 0.013 0.000 0.976 13 D CA 1.004 55.051 54.000 0.080 0.000 0.853 13 D CB -0.369 40.482 40.800 0.086 0.000 0.939 13 D HN 0.399 nan 8.370 nan 0.000 0.481 14 E N 0.371 120.535 120.200 -0.061 0.000 2.338 14 E HA -0.140 4.210 4.350 -0.000 0.000 0.197 14 E C 0.113 176.660 176.600 -0.087 0.000 1.007 14 E CA 0.376 56.723 56.400 -0.088 0.000 0.849 14 E CB -0.013 29.594 29.700 -0.155 0.000 0.774 14 E HN 0.078 nan 8.360 nan 0.000 0.506 15 D N 1.137 121.490 120.400 -0.079 0.000 2.686 15 D HA -0.189 4.451 4.640 -0.000 0.000 0.235 15 D C -1.102 175.154 176.300 -0.073 0.000 1.160 15 D CA 0.493 54.466 54.000 -0.045 0.000 0.645 15 D CB -1.188 39.609 40.800 -0.005 0.000 1.039 15 D HN 0.095 nan 8.370 nan 0.000 0.423 16 N N 0.154 118.770 118.700 -0.141 0.000 2.491 16 N HA 0.204 4.944 4.740 -0.000 0.000 0.274 16 N C 1.181 176.596 175.510 -0.157 0.000 1.023 16 N CA -0.113 52.854 53.050 -0.139 0.000 0.902 16 N CB 1.710 40.100 38.487 -0.161 0.000 1.267 16 N HN 0.038 nan 8.380 nan 0.000 0.503 17 V N 3.039 122.903 119.914 -0.084 0.000 2.380 17 V HA -0.201 3.919 4.120 -0.000 0.000 0.251 17 V C 1.221 177.278 176.094 -0.061 0.000 1.063 17 V CA 2.017 64.285 62.300 -0.053 0.000 1.055 17 V CB -0.160 31.653 31.823 -0.017 0.000 0.657 17 V HN 0.573 nan 8.190 nan 0.000 0.455 18 D N 0.423 120.781 120.400 -0.069 0.000 2.178 18 D HA -0.150 4.490 4.640 -0.000 0.000 0.201 18 D C 1.936 178.195 176.300 -0.067 0.000 0.980 18 D CA 1.592 55.562 54.000 -0.049 0.000 0.842 18 D CB -0.341 40.437 40.800 -0.037 0.000 0.948 18 D HN 0.547 nan 8.370 nan 0.000 0.472 19 N N 0.906 119.498 118.700 -0.180 0.000 2.069 19 N HA -0.104 4.636 4.740 -0.000 0.000 0.191 19 N C 2.090 177.572 175.510 -0.047 0.000 1.031 19 N CA 0.469 53.341 53.050 -0.296 0.000 0.852 19 N CB -0.623 37.254 38.487 -1.017 0.000 1.018 19 N HN 0.227 nan 8.380 nan 0.000 0.423 20 L N 0.475 121.668 121.223 -0.050 0.000 2.046 20 L HA -0.096 4.244 4.340 -0.000 0.000 0.208 20 L C 2.042 178.977 176.870 0.109 0.000 1.077 20 L CA 0.819 55.739 54.840 0.132 0.000 0.747 20 L CB -0.332 41.785 42.059 0.097 0.000 0.896 20 L HN 0.151 nan 8.230 nan 0.000 0.432 21 I N -1.149 119.454 120.570 0.055 0.000 2.163 21 I HA -0.312 3.858 4.170 -0.000 0.000 0.243 21 I C 2.537 178.692 176.117 0.063 0.000 1.085 21 I CA 1.343 62.674 61.300 0.052 0.000 1.347 21 I CB -0.364 37.655 38.000 0.030 0.000 1.044 21 I HN 0.077 nan 8.210 nan 0.000 0.408 22 V N 0.820 120.776 119.914 0.069 0.000 2.427 22 V HA -0.222 3.898 4.120 -0.000 0.000 0.248 22 V C 2.309 178.458 176.094 0.093 0.000 1.051 22 V CA 1.686 64.034 62.300 0.079 0.000 1.048 22 V CB -0.117 31.756 31.823 0.083 0.000 0.666 22 V HN 0.372 nan 8.190 nan 0.000 0.456 23 L N 0.734 122.037 121.223 0.134 0.000 1.994 23 L HA -0.145 4.195 4.340 -0.000 0.000 0.208 23 L C 2.594 179.500 176.870 0.059 0.000 1.071 23 L CA 2.413 57.301 54.840 0.080 0.000 0.745 23 L CB -1.155 40.941 42.059 0.062 0.000 0.892 23 L HN 0.274 nan 8.230 nan 0.000 0.431 24 R N -0.667 119.880 120.500 0.079 0.000 2.112 24 R HA -0.264 4.076 4.340 -0.000 0.000 0.242 24 R C 2.406 178.740 176.300 0.057 0.000 1.137 24 R CA 2.382 58.524 56.100 0.070 0.000 0.944 24 R CB -0.540 29.805 30.300 0.076 0.000 0.857 24 R HN 0.657 nan 8.270 nan 0.000 0.435 25 Q N 0.098 119.931 119.800 0.055 0.000 2.084 25 Q HA -0.155 4.185 4.340 -0.000 0.000 0.202 25 Q C 1.950 177.975 176.000 0.043 0.000 0.978 25 Q CA 2.344 58.175 55.803 0.047 0.000 0.844 25 Q CB -0.070 28.695 28.738 0.045 0.000 0.898 25 Q HN 0.461 nan 8.270 nan 0.000 0.426 26 S N -0.186 115.538 115.700 0.040 0.000 2.402 26 S HA -0.125 4.345 4.470 -0.000 0.000 0.229 26 S C 1.857 176.471 174.600 0.023 0.000 1.021 26 S CA 1.107 59.323 58.200 0.027 0.000 0.974 26 S CB -0.484 62.728 63.200 0.019 0.000 0.800 26 S HN 0.443 nan 8.310 nan 0.000 0.484 27 I N 1.854 122.443 120.570 0.031 0.000 2.353 27 I HA -0.090 4.079 4.170 -0.000 0.000 0.248 27 I C 2.557 178.709 176.117 0.058 0.000 1.119 27 I CA 1.000 62.324 61.300 0.040 0.000 1.417 27 I CB -0.230 37.798 38.000 0.046 0.000 1.078 27 I HN 0.235 nan 8.210 nan 0.000 0.421 28 K N 0.735 121.168 120.400 0.055 0.000 2.057 28 K HA -0.225 4.095 4.320 -0.000 0.000 0.206 28 K C 2.000 178.639 176.600 0.064 0.000 1.050 28 K CA 1.461 57.782 56.287 0.058 0.000 0.935 28 K CB -0.328 32.202 32.500 0.051 0.000 0.715 28 K HN 0.358 nan 8.250 nan 0.000 0.439 29 E N 1.569 121.804 120.200 0.058 0.000 2.070 29 E HA -0.212 4.138 4.350 -0.000 0.000 0.197 29 E C 2.095 178.753 176.600 0.097 0.000 1.004 29 E CA 1.117 57.556 56.400 0.065 0.000 0.805 29 E CB -0.074 29.656 29.700 0.049 0.000 0.744 29 E HN 0.205 nan 8.360 nan 0.000 0.451 30 L N 0.273 121.552 121.223 0.094 0.000 2.017 30 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 30 L C 2.688 179.709 176.870 0.250 0.000 1.073 30 L CA 1.168 56.106 54.840 0.164 0.000 0.745 30 L CB -0.514 41.571 42.059 0.044 0.000 0.894 30 L HN 0.251 nan 8.230 nan 0.000 0.432 31 A N 0.007 122.923 122.820 0.160 0.000 1.865 31 A HA -0.267 4.053 4.320 -0.000 0.000 0.217 31 A C 1.923 179.569 177.584 0.103 0.000 1.191 31 A CA 2.192 54.307 52.037 0.130 0.000 0.623 31 A CB -0.690 18.362 19.000 0.087 0.000 0.826 31 A HN 0.395 nan 8.150 nan 0.000 0.444 32 D N 0.050 120.503 120.400 0.089 0.000 2.263 32 D HA -0.098 4.542 4.640 -0.000 0.000 0.208 32 D C 1.067 177.407 176.300 0.068 0.000 0.971 32 D CA 0.836 54.875 54.000 0.065 0.000 0.867 32 D CB -0.481 40.353 40.800 0.056 0.000 0.929 32 D HN 0.549 nan 8.370 nan 0.000 0.492 33 N N -0.216 118.553 118.700 0.114 0.000 2.314 33 N HA 0.099 4.839 4.740 -0.000 0.000 0.200 33 N C 0.891 176.403 175.510 0.004 0.000 1.135 33 N CA 0.402 53.516 53.050 0.107 0.000 0.835 33 N CB 1.049 39.667 38.487 0.218 0.000 0.989 33 N HN 0.152 nan 8.380 nan 0.000 0.478 34 G N 0.867 109.665 108.800 -0.003 0.000 2.141 34 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.242 34 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.242 34 G C -0.182 174.612 174.900 -0.176 0.000 0.982 34 G CA -0.366 44.668 45.100 -0.109 0.000 0.662 34 G HN 0.254 nan 8.290 nan 0.000 0.527 35 F N 1.127 121.102 119.950 0.042 0.000 2.404 35 F HA 0.586 5.112 4.527 -0.000 0.000 0.339 35 F C 1.300 177.144 175.800 0.073 0.000 1.105 35 F CA -0.769 57.270 58.000 0.065 0.000 1.087 35 F CB 0.992 40.034 39.000 0.069 0.000 1.143 35 F HN -0.115 nan 8.300 nan 0.000 0.491 36 R N 2.348 123.029 120.500 0.302 0.000 2.308 36 R HA 0.548 4.888 4.340 -0.000 0.000 0.305 36 R C -1.194 175.358 176.300 0.418 0.000 1.053 36 R CA -0.569 55.681 56.100 0.250 0.000 0.957 36 R CB 1.363 31.761 30.300 0.163 0.000 1.022 36 R HN 0.367 nan 8.270 nan 0.000 0.461 37 V N 1.886 122.015 119.914 0.359 0.000 2.495 37 V HA 0.535 4.655 4.120 -0.000 0.000 0.298 37 V C 0.470 176.867 176.094 0.505 0.000 1.031 37 V CA -0.864 61.647 62.300 0.351 0.000 0.871 37 V CB 1.955 33.888 31.823 0.183 0.000 0.988 37 V HN 0.945 nan 8.190 nan 0.000 0.432 38 G N 3.788 112.852 108.800 0.440 0.000 2.420 38 G HA2 0.813 4.773 3.960 -0.000 0.000 0.331 38 G HA3 0.813 4.773 3.960 -0.000 0.000 0.331 38 G C -1.146 173.845 174.900 0.152 0.000 1.168 38 G CA -0.578 44.756 45.100 0.390 0.000 0.936 38 G HN 0.599 nan 8.290 nan 0.000 0.479 39 I N 0.866 121.509 120.570 0.121 0.000 2.545 39 I HA 0.397 4.567 4.170 -0.000 0.000 0.292 39 I C -0.695 175.398 176.117 -0.041 0.000 1.040 39 I CA -1.060 60.248 61.300 0.014 0.000 1.068 39 I CB 2.603 40.611 38.000 0.013 0.000 1.251 39 I HN 0.097 nan 8.210 nan 0.000 0.424 40 V N 3.607 123.461 119.914 -0.101 0.000 2.487 40 V HA 0.483 4.603 4.120 -0.000 0.000 0.298 40 V C 0.042 176.062 176.094 -0.124 0.000 1.028 40 V CA -0.562 61.645 62.300 -0.155 0.000 0.860 40 V CB 1.971 33.660 31.823 -0.222 0.000 0.991 40 V HN 0.857 nan 8.190 nan 0.000 0.427 41 T N 1.497 115.968 114.554 -0.139 0.000 2.824 41 T HA 0.733 5.083 4.350 -0.000 0.000 0.280 41 T C 0.395 175.020 174.700 -0.124 0.000 0.995 41 T CA -0.287 61.758 62.100 -0.091 0.000 1.009 41 T CB 1.682 70.416 68.868 -0.224 0.000 0.955 41 T HN 0.890 nan 8.240 nan 0.000 0.452 42 G N 0.450 109.244 108.800 -0.011 0.000 2.599 42 G HA2 0.482 4.442 3.960 -0.000 0.000 0.264 42 G HA3 0.482 4.442 3.960 -0.000 0.000 0.264 42 G C 0.932 175.795 174.900 -0.062 0.000 1.200 42 G CA -0.528 44.560 45.100 -0.019 0.000 0.896 42 G HN 1.029 nan 8.290 nan 0.000 0.536 43 G N -1.117 107.658 108.800 -0.040 0.000 2.539 43 G HA2 0.421 4.381 3.960 -0.000 0.000 0.215 43 G HA3 0.421 4.381 3.960 -0.000 0.000 0.215 43 G C 1.231 176.144 174.900 0.022 0.000 1.141 43 G CA 0.946 46.021 45.100 -0.042 0.000 0.806 43 G HN 1.855 nan 8.290 nan 0.000 0.533 44 G N 0.145 108.989 108.800 0.073 0.000 2.564 44 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.273 44 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.273 44 G C 1.537 176.494 174.900 0.095 0.000 1.242 44 G CA 1.488 46.656 45.100 0.114 0.000 0.951 44 G HN 1.330 nan 8.290 nan 0.000 0.564 45 S N -1.710 114.052 115.700 0.104 0.000 2.446 45 S HA 0.016 4.486 4.470 -0.000 0.000 0.225 45 S C 2.213 176.881 174.600 0.114 0.000 1.016 45 S CA 2.081 60.337 58.200 0.093 0.000 0.943 45 S CB -0.451 62.798 63.200 0.082 0.000 0.786 45 S HN 1.065 nan 8.310 nan 0.000 0.508 46 T N 3.041 117.672 114.554 0.127 0.000 2.684 46 T HA -0.030 4.320 4.350 -0.000 0.000 0.267 46 T C 2.223 177.060 174.700 0.228 0.000 1.036 46 T CA 1.613 63.824 62.100 0.186 0.000 1.148 46 T CB -0.918 68.024 68.868 0.122 0.000 0.863 46 T HN 0.643 nan 8.240 nan 0.000 0.436 47 A N 1.985 124.882 122.820 0.128 0.000 1.883 47 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 47 A C 2.377 180.048 177.584 0.145 0.000 1.186 47 A CA 1.781 53.889 52.037 0.119 0.000 0.624 47 A CB -0.561 18.474 19.000 0.058 0.000 0.822 47 A HN 0.493 nan 8.150 nan 0.000 0.444 48 R N -0.897 119.669 120.500 0.111 0.000 2.115 48 R HA -0.084 4.256 4.340 -0.000 0.000 0.230 48 R C 2.477 178.830 176.300 0.088 0.000 1.111 48 R CA 1.356 57.508 56.100 0.087 0.000 0.976 48 R CB -0.359 29.980 30.300 0.064 0.000 0.870 48 R HN 0.634 nan 8.270 nan 0.000 0.445 49 R N 0.285 120.847 120.500 0.104 0.000 2.066 49 R HA -0.165 4.175 4.340 -0.000 0.000 0.232 49 R C 1.563 177.857 176.300 -0.010 0.000 1.131 49 R CA 1.571 57.695 56.100 0.040 0.000 0.955 49 R CB -0.282 30.039 30.300 0.035 0.000 0.851 49 R HN 0.210 nan 8.270 nan 0.000 0.432 50 Y N 0.882 121.204 120.300 0.037 0.000 2.200 50 Y HA -0.129 4.421 4.550 -0.000 0.000 0.290 50 Y C 2.253 178.181 175.900 0.046 0.000 1.137 50 Y CA 1.542 59.667 58.100 0.042 0.000 1.163 50 Y CB -0.164 38.329 38.460 0.055 0.000 0.988 50 Y HN 0.037 nan 8.280 nan 0.000 0.518 51 I N -0.045 120.636 120.570 0.186 0.000 2.226 51 I HA -0.349 3.820 4.170 -0.000 0.000 0.245 51 I C 2.550 178.711 176.117 0.073 0.000 1.100 51 I CA 1.578 62.951 61.300 0.122 0.000 1.374 51 I CB -0.345 37.715 38.000 0.100 0.000 1.057 51 I HN 0.148 nan 8.210 nan 0.000 0.413 52 K N 0.920 121.349 120.400 0.048 0.000 2.026 52 K HA -0.236 4.084 4.320 -0.000 0.000 0.208 52 K C 2.242 178.846 176.600 0.005 0.000 1.048 52 K CA 1.564 57.864 56.287 0.022 0.000 0.929 52 K CB -0.150 32.356 32.500 0.009 0.000 0.713 52 K HN 0.102 nan 8.250 nan 0.000 0.439 53 L N 0.960 122.171 121.223 -0.020 0.000 2.017 53 L HA -0.128 4.212 4.340 -0.000 0.000 0.208 53 L C 2.258 179.125 176.870 -0.006 0.000 1.073 53 L CA 2.065 56.882 54.840 -0.039 0.000 0.745 53 L CB -0.576 41.419 42.059 -0.108 0.000 0.894 53 L HN 0.253 nan 8.230 nan 0.000 0.432 54 A N -0.682 122.154 122.820 0.026 0.000 1.898 54 A HA -0.239 4.081 4.320 -0.000 0.000 0.216 54 A C 2.513 180.123 177.584 0.044 0.000 1.181 54 A CA 1.719 53.786 52.037 0.050 0.000 0.620 54 A CB -0.644 18.416 19.000 0.099 0.000 0.819 54 A HN 0.482 nan 8.150 nan 0.000 0.442 55 R N -0.079 120.448 120.500 0.045 0.000 2.096 55 R HA -0.158 4.182 4.340 -0.000 0.000 0.235 55 R C 1.906 178.221 176.300 0.024 0.000 1.127 55 R CA 1.719 57.843 56.100 0.039 0.000 0.968 55 R CB -0.267 30.056 30.300 0.038 0.000 0.861 55 R HN 0.676 nan 8.270 nan 0.000 0.440 56 E N 0.326 120.534 120.200 0.014 0.000 2.204 56 E HA -0.179 4.171 4.350 -0.000 0.000 0.195 56 E C 1.637 178.239 176.600 0.004 0.000 0.990 56 E CA 1.426 57.830 56.400 0.006 0.000 0.821 56 E CB -0.118 29.580 29.700 -0.003 0.000 0.750 56 E HN 0.603 nan 8.360 nan 0.000 0.477 57 I N -3.992 116.582 120.570 0.006 0.000 3.861 57 I HA 0.380 4.549 4.170 -0.000 0.000 0.329 57 I C 1.036 177.156 176.117 0.004 0.000 1.321 57 I CA 0.333 61.634 61.300 0.001 0.000 1.126 57 I CB 0.351 38.349 38.000 -0.003 0.000 1.018 57 I HN 0.066 nan 8.210 nan 0.000 0.407 58 G N 2.131 110.939 108.800 0.013 0.000 2.132 58 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.234 58 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.234 58 G C 0.082 174.996 174.900 0.024 0.000 0.989 58 G CA -0.025 45.084 45.100 0.017 0.000 0.676 58 G HN 0.469 nan 8.290 nan 0.000 0.522 59 I N 1.794 122.383 120.570 0.031 0.000 2.618 59 I HA 0.375 4.545 4.170 -0.000 0.000 0.284 59 I C 1.628 177.806 176.117 0.101 0.000 1.146 59 I CA 0.473 61.801 61.300 0.047 0.000 1.425 59 I CB 0.727 38.761 38.000 0.056 0.000 1.383 59 I HN 0.195 nan 8.210 nan 0.000 0.562 60 G N 3.852 112.744 108.800 0.153 0.000 2.636 60 G HA2 0.004 3.964 3.960 -0.000 0.000 0.246 60 G HA3 0.004 3.964 3.960 -0.000 0.000 0.246 60 G C 0.652 175.674 174.900 0.202 0.000 1.216 60 G CA -0.284 44.930 45.100 0.190 0.000 0.854 60 G HN 0.751 nan 8.290 nan 0.000 0.572 61 E N 0.573 120.844 120.200 0.119 0.000 2.153 61 E HA -0.095 4.255 4.350 -0.000 0.000 0.194 61 E C 2.652 179.270 176.600 0.030 0.000 0.988 61 E CA 1.668 58.111 56.400 0.070 0.000 0.811 61 E CB -0.218 29.506 29.700 0.040 0.000 0.746 61 E HN 0.503 nan 8.360 nan 0.000 0.466 62 A N -0.495 122.309 122.820 -0.027 0.000 1.877 62 A HA -0.192 4.128 4.320 -0.000 0.000 0.216 62 A C 1.901 179.338 177.584 -0.244 0.000 1.186 62 A CA 1.612 53.524 52.037 -0.209 0.000 0.620 62 A CB -0.881 17.865 19.000 -0.423 0.000 0.822 62 A HN 0.411 nan 8.150 nan 0.000 0.443 63 Y N 0.051 120.383 120.300 0.054 0.000 2.314 63 Y HA 0.000 4.550 4.550 -0.000 0.000 0.293 63 Y C 2.168 178.117 175.900 0.082 0.000 1.129 63 Y CA 0.944 59.088 58.100 0.073 0.000 1.201 63 Y CB -0.438 38.063 38.460 0.068 0.000 0.999 63 Y HN 0.156 nan 8.280 nan 0.000 0.541 64 L N -0.372 120.967 121.223 0.193 0.000 2.017 64 L HA -0.242 4.098 4.340 -0.000 0.000 0.208 64 L C 1.951 178.878 176.870 0.095 0.000 1.073 64 L CA 1.437 56.359 54.840 0.138 0.000 0.745 64 L CB -0.548 41.574 42.059 0.104 0.000 0.894 64 L HN 0.162 nan 8.230 nan 0.000 0.432 65 D N 0.257 120.686 120.400 0.047 0.000 2.123 65 D HA -0.157 4.483 4.640 -0.000 0.000 0.196 65 D C 2.414 178.718 176.300 0.006 0.000 0.992 65 D CA 1.174 55.179 54.000 0.010 0.000 0.833 65 D CB -0.160 40.623 40.800 -0.028 0.000 0.954 65 D HN 0.252 nan 8.370 nan 0.000 0.455 66 L N 0.174 121.413 121.223 0.026 0.000 2.046 66 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 66 L C 2.553 179.526 176.870 0.172 0.000 1.077 66 L CA 0.593 55.467 54.840 0.057 0.000 0.747 66 L CB -0.333 41.801 42.059 0.126 0.000 0.896 66 L HN 0.058 nan 8.230 nan 0.000 0.432 67 L N -0.543 120.805 121.223 0.210 0.000 2.083 67 L HA -0.153 4.187 4.340 -0.000 0.000 0.209 67 L C 2.664 179.610 176.870 0.127 0.000 1.083 67 L CA 1.394 56.361 54.840 0.212 0.000 0.752 67 L CB -1.113 41.075 42.059 0.214 0.000 0.899 67 L HN 0.321 nan 8.230 nan 0.000 0.433 68 G N 0.145 108.994 108.800 0.082 0.000 2.422 68 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.218 68 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.218 68 G C 1.594 176.475 174.900 -0.030 0.000 1.146 68 G CA 0.630 45.748 45.100 0.030 0.000 0.769 68 G HN 0.281 nan 8.290 nan 0.000 0.547 69 I N -0.940 119.584 120.570 -0.077 0.000 2.226 69 I HA -0.155 4.015 4.170 -0.000 0.000 0.245 69 I C 2.583 178.558 176.117 -0.237 0.000 1.100 69 I CA 0.978 62.155 61.300 -0.206 0.000 1.374 69 I CB -0.228 37.591 38.000 -0.301 0.000 1.057 69 I HN 0.264 nan 8.210 nan 0.000 0.413 70 W N 0.588 121.853 121.300 -0.058 0.000 2.363 70 W HA -0.174 4.486 4.660 -0.000 0.000 0.296 70 W C 2.743 179.189 176.519 -0.121 0.000 1.212 70 W CA 1.005 58.305 57.345 -0.075 0.000 1.260 70 W CB -0.342 29.070 29.460 -0.080 0.000 1.131 70 W HN 0.080 nan 8.180 nan 0.000 0.530 71 A N 0.383 123.238 122.820 0.059 0.000 1.908 71 A HA -0.282 4.038 4.320 -0.000 0.000 0.218 71 A C 2.067 179.600 177.584 -0.085 0.000 1.181 71 A CA 2.545 54.556 52.037 -0.043 0.000 0.627 71 A CB -1.437 17.535 19.000 -0.046 0.000 0.818 71 A HN 0.284 nan 8.150 nan 0.000 0.445 72 S N -0.200 115.433 115.700 -0.111 0.000 2.399 72 S HA -0.203 4.266 4.470 -0.000 0.000 0.231 72 S C 1.984 176.454 174.600 -0.216 0.000 1.022 72 S CA 1.375 59.462 58.200 -0.188 0.000 0.983 72 S CB -0.455 62.632 63.200 -0.189 0.000 0.803 72 S HN 0.618 nan 8.310 nan 0.000 0.480 73 R N 0.051 120.469 120.500 -0.138 0.000 2.115 73 R HA 0.156 4.496 4.340 -0.000 0.000 0.226 73 R C 2.324 178.631 176.300 0.010 0.000 1.100 73 R CA 1.038 57.076 56.100 -0.104 0.000 0.980 73 R CB -0.568 29.732 30.300 -0.001 0.000 0.875 73 R HN 0.394 nan 8.270 nan 0.000 0.445 74 L N 1.582 122.838 121.223 0.056 0.000 2.042 74 L HA -0.177 4.163 4.340 -0.000 0.000 0.210 74 L C 1.093 177.898 176.870 -0.110 0.000 1.076 74 L CA 1.886 56.751 54.840 0.042 0.000 0.749 74 L CB -0.570 41.488 42.059 -0.002 0.000 0.893 74 L HN 0.139 nan 8.230 nan 0.000 0.432 75 N N -0.633 117.883 118.700 -0.306 0.000 2.188 75 N HA -0.124 4.615 4.740 -0.000 0.000 0.184 75 N C 1.842 177.073 175.510 -0.465 0.000 1.018 75 N CA 1.018 53.689 53.050 -0.632 0.000 0.858 75 N CB -0.271 37.391 38.487 -1.376 0.000 0.989 75 N HN 0.506 nan 8.380 nan 0.000 0.426 76 A N 0.521 123.114 122.820 -0.378 0.000 1.902 76 A HA -0.150 4.170 4.320 -0.000 0.000 0.217 76 A C 1.641 178.974 177.584 -0.418 0.000 1.181 76 A CA 1.128 52.950 52.037 -0.357 0.000 0.623 76 A CB -0.829 17.927 19.000 -0.407 0.000 0.818 76 A HN 0.289 nan 8.150 nan 0.000 0.443 77 Y N -0.721 119.359 120.300 -0.367 0.000 2.181 77 Y HA -0.170 4.380 4.550 -0.000 0.000 0.288 77 Y C 2.254 177.695 175.900 -0.765 0.000 1.146 77 Y CA 1.430 59.106 58.100 -0.706 0.000 1.164 77 Y CB -0.631 37.416 38.460 -0.689 0.000 0.982 77 Y HN 0.335 nan 8.280 nan 0.000 0.515 78 L N -0.546 120.553 121.223 -0.207 0.000 2.013 78 L HA -0.198 4.142 4.340 -0.000 0.000 0.212 78 L C 2.184 179.093 176.870 0.064 0.000 1.073 78 L CA 1.618 56.453 54.840 -0.008 0.000 0.753 78 L CB -0.976 41.134 42.059 0.085 0.000 0.890 78 L HN 0.056 nan 8.230 nan 0.000 0.432 79 V N -0.495 119.449 119.914 0.050 0.000 2.307 79 V HA -0.336 3.783 4.120 -0.000 0.000 0.245 79 V C 2.598 178.723 176.094 0.051 0.000 1.045 79 V CA 2.166 64.523 62.300 0.096 0.000 1.024 79 V CB -0.555 31.324 31.823 0.094 0.000 0.651 79 V HN 0.609 nan 8.190 nan 0.000 0.449 80 M N -0.595 118.973 119.600 -0.053 0.000 2.108 80 M HA -0.219 4.261 4.480 -0.000 0.000 0.261 80 M C 2.148 178.565 176.300 0.194 0.000 1.066 80 M CA 2.205 57.505 55.300 0.001 0.000 1.107 80 M CB -0.280 32.245 32.600 -0.125 0.000 1.356 80 M HN 0.348 nan 8.290 nan 0.000 0.406 81 F N -0.395 119.610 119.950 0.093 0.000 2.293 81 F HA -0.182 4.345 4.527 -0.000 0.000 0.300 81 F C 2.775 178.617 175.800 0.070 0.000 1.086 81 F CA 0.731 58.781 58.000 0.083 0.000 1.375 81 F CB -0.442 38.613 39.000 0.092 0.000 1.045 81 F HN 0.400 nan 8.300 nan 0.000 0.516 82 S N 0.408 116.262 115.700 0.257 0.000 2.481 82 S HA -0.067 4.402 4.470 -0.000 0.000 0.231 82 S C 1.494 176.174 174.600 0.134 0.000 0.996 82 S CA 0.626 58.929 58.200 0.173 0.000 0.942 82 S CB -0.537 62.756 63.200 0.156 0.000 0.768 82 S HN 0.450 nan 8.310 nan 0.000 0.520 83 L N 0.186 121.490 121.223 0.136 0.000 2.554 83 L HA 0.201 4.541 4.340 -0.000 0.000 0.225 83 L C 1.560 178.490 176.870 0.100 0.000 1.104 83 L CA 0.007 54.911 54.840 0.106 0.000 0.866 83 L CB -0.498 41.620 42.059 0.098 0.000 1.047 83 L HN 0.333 nan 8.230 nan 0.000 0.468 84 Q N 0.077 119.948 119.800 0.118 0.000 2.224 84 Q HA -0.393 3.947 4.340 -0.000 0.000 0.415 84 Q C 0.800 176.844 176.000 0.073 0.000 0.619 84 Q CA 2.100 57.956 55.803 0.088 0.000 0.957 84 Q CB -0.955 27.820 28.738 0.062 0.000 2.552 84 Q HN 0.288 nan 8.270 nan 0.000 0.903 85 D N 0.331 120.765 120.400 0.056 0.000 2.224 85 D HA 0.021 4.661 4.640 -0.000 0.000 0.205 85 D C 1.873 178.206 176.300 0.056 0.000 0.965 85 D CA 0.796 54.826 54.000 0.049 0.000 0.852 85 D CB -0.102 40.721 40.800 0.038 0.000 0.947 85 D HN 0.246 nan 8.370 nan 0.000 0.494 86 L N 0.100 121.359 121.223 0.060 0.000 2.191 86 L HA -0.037 4.303 4.340 -0.000 0.000 0.212 86 L C 1.088 178.001 176.870 0.071 0.000 1.103 86 L CA 0.398 55.274 54.840 0.060 0.000 0.769 86 L CB -0.204 41.893 42.059 0.063 0.000 0.908 86 L HN -0.068 nan 8.230 nan 0.000 0.438 87 A N -1.471 121.401 122.820 0.086 0.000 2.312 87 A HA 0.301 4.621 4.320 -0.000 0.000 0.326 87 A C -1.015 176.643 177.584 0.122 0.000 1.172 87 A CA -0.441 51.660 52.037 0.106 0.000 0.821 87 A CB 0.251 19.312 19.000 0.102 0.000 1.166 87 A HN 0.133 nan 8.150 nan 0.000 0.493 88 Y N 3.142 123.449 120.300 0.012 0.000 2.620 88 Y HA 0.182 4.732 4.550 -0.000 0.000 0.330 88 Y C 0.498 176.416 175.900 0.030 0.000 1.186 88 Y CA -0.237 57.847 58.100 -0.027 0.000 1.467 88 Y CB 0.475 38.873 38.460 -0.103 0.000 1.262 88 Y HN 0.541 nan 8.280 nan 0.000 0.550 89 M N 8.349 127.634 119.600 -0.525 0.000 3.561 89 M HA 0.114 4.593 4.480 -0.000 0.000 0.230 89 M C -0.759 175.357 176.300 -0.306 0.000 1.387 89 M CA 0.565 55.708 55.300 -0.261 0.000 1.570 89 M CB -1.455 31.087 32.600 -0.096 0.000 1.057 89 M HN 0.684 nan 8.290 nan 0.000 0.607 90 H N -0.060 118.793 119.070 -0.362 0.000 3.087 90 H HA 0.340 4.896 4.556 -0.000 0.000 0.348 90 H C -1.913 173.389 175.328 -0.044 0.000 1.092 90 H CA -0.385 55.579 56.048 -0.140 0.000 1.285 90 H CB 2.129 31.805 29.762 -0.144 0.000 1.875 90 H HN 0.089 nan 8.280 nan 0.000 0.512 91 V N 7.580 127.167 119.914 -0.545 0.000 2.334 91 V HA 0.206 4.326 4.120 -0.000 0.000 0.267 91 V C -1.955 173.821 176.094 -0.530 0.000 1.040 91 V CA -1.294 60.687 62.300 -0.532 0.000 0.866 91 V CB 0.823 32.122 31.823 -0.873 0.000 1.019 91 V HN 0.558 nan 8.190 nan 0.000 0.468 92 P HA 0.167 nan 4.420 nan 0.000 0.271 92 P C -0.177 177.173 177.300 0.083 0.000 1.216 92 P CA -0.098 63.042 63.100 0.067 0.000 0.776 92 P CB 1.071 32.952 31.700 0.301 0.000 0.881 93 Q N 0.415 120.239 119.800 0.039 0.000 2.319 93 Q HA 0.115 4.454 4.340 -0.000 0.000 0.209 93 Q C 0.630 176.575 176.000 -0.092 0.000 0.884 93 Q CA 0.251 56.055 55.803 0.000 0.000 0.938 93 Q CB 0.383 29.097 28.738 -0.040 0.000 1.098 93 Q HN 0.617 nan 8.270 nan 0.000 0.517 94 S N -1.520 113.945 115.700 -0.391 0.000 2.651 94 S HA 0.264 4.734 4.470 -0.000 0.000 0.279 94 S C 0.337 174.121 174.600 -1.360 0.000 1.148 94 S CA -0.886 56.749 58.200 -0.942 0.000 0.837 94 S CB 1.017 63.978 63.200 -0.398 0.000 1.138 94 S HN 0.052 nan 8.310 nan 0.000 0.478 95 L N 1.098 121.497 121.223 -1.373 0.000 2.046 95 L HA -0.042 4.298 4.340 -0.000 0.000 0.208 95 L C 2.210 178.980 176.870 -0.166 0.000 1.077 95 L CA 2.167 56.655 54.840 -0.588 0.000 0.747 95 L CB -1.400 40.509 42.059 -0.249 0.000 0.896 95 L HN 0.960 nan 8.230 nan 0.000 0.432 96 E N -0.170 119.926 120.200 -0.173 0.000 2.085 96 E HA -0.268 4.082 4.350 -0.000 0.000 0.194 96 E C 1.947 178.543 176.600 -0.008 0.000 0.994 96 E CA 1.608 57.973 56.400 -0.058 0.000 0.801 96 E CB -0.047 29.616 29.700 -0.062 0.000 0.743 96 E HN 0.603 nan 8.360 nan 0.000 0.453 97 E N -0.008 120.179 120.200 -0.022 0.000 2.106 97 E HA -0.173 4.177 4.350 -0.000 0.000 0.192 97 E C 1.845 178.531 176.600 0.144 0.000 0.984 97 E CA 0.628 57.074 56.400 0.077 0.000 0.806 97 E CB -0.156 29.622 29.700 0.131 0.000 0.750 97 E HN 0.216 nan 8.360 nan 0.000 0.458 98 F N 1.470 121.435 119.950 0.026 0.000 2.134 98 F HA -0.189 4.338 4.527 -0.000 0.000 0.299 98 F C 1.939 177.832 175.800 0.155 0.000 1.097 98 F CA 1.280 59.355 58.000 0.125 0.000 1.264 98 F CB -0.085 38.990 39.000 0.125 0.000 1.001 98 F HN -0.100 nan 8.300 nan 0.000 0.479 99 I N 0.268 120.886 120.570 0.079 0.000 2.226 99 I HA -0.330 3.840 4.170 -0.000 0.000 0.245 99 I C 2.605 178.711 176.117 -0.018 0.000 1.100 99 I CA 1.815 63.131 61.300 0.028 0.000 1.374 99 I CB -0.651 37.406 38.000 0.096 0.000 1.057 99 I HN 0.314 nan 8.210 nan 0.000 0.413 100 Q N 0.849 120.647 119.800 -0.003 0.000 2.050 100 Q HA -0.258 4.082 4.340 -0.000 0.000 0.202 100 Q C 1.686 177.684 176.000 -0.004 0.000 0.980 100 Q CA 2.054 57.850 55.803 -0.011 0.000 0.840 100 Q CB 0.058 28.807 28.738 0.018 0.000 0.898 100 Q HN 0.422 nan 8.270 nan 0.000 0.424 101 D N -0.206 120.204 120.400 0.016 0.000 2.117 101 D HA -0.185 4.455 4.640 -0.000 0.000 0.198 101 D C 1.302 177.576 176.300 -0.043 0.000 0.982 101 D CA 0.784 54.784 54.000 0.000 0.000 0.828 101 D CB -0.612 40.307 40.800 0.199 0.000 0.967 101 D HN 0.478 nan 8.370 nan 0.000 0.464 102 W N 1.392 122.441 121.300 -0.418 0.000 2.392 102 W HA -0.130 4.530 4.660 -0.000 0.000 0.279 102 W C 1.629 178.016 176.519 -0.219 0.000 1.225 102 W CA 0.780 57.884 57.345 -0.402 0.000 1.233 102 W CB 0.037 29.106 29.460 -0.652 0.000 1.122 102 W HN -0.096 nan 8.180 nan 0.000 0.561 103 S N -0.216 115.392 115.700 -0.153 0.000 2.500 103 S HA -0.183 4.287 4.470 -0.000 0.000 0.239 103 S C 0.730 175.063 174.600 -0.446 0.000 0.989 103 S CA 1.059 59.089 58.200 -0.283 0.000 0.951 103 S CB -0.387 62.630 63.200 -0.307 0.000 0.759 103 S HN 0.372 nan 8.310 nan 0.000 0.523 104 H N -0.148 118.684 119.070 -0.397 0.000 2.539 104 H HA 0.292 4.848 4.556 -0.000 0.000 0.267 104 H C 1.710 176.862 175.328 -0.293 0.000 0.982 104 H CA 0.359 56.188 56.048 -0.365 0.000 1.146 104 H CB -0.219 29.208 29.762 -0.558 0.000 1.382 104 H HN 0.371 nan 8.280 nan 0.000 0.577 105 G N 0.280 108.899 108.800 -0.303 0.000 2.168 105 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.263 105 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.263 105 G C 0.325 175.061 174.900 -0.273 0.000 0.977 105 G CA 0.562 45.473 45.100 -0.315 0.000 0.659 105 G HN 0.415 nan 8.290 nan 0.000 0.533 106 K N -0.873 119.387 120.400 -0.233 0.000 2.303 106 K HA 0.675 4.995 4.320 -0.000 0.000 0.233 106 K C 0.438 176.962 176.600 -0.127 0.000 1.046 106 K CA -1.012 55.208 56.287 -0.111 0.000 0.895 106 K CB 1.910 34.431 32.500 0.035 0.000 1.220 106 K HN -0.001 nan 8.250 nan 0.000 0.470 107 V N 1.968 121.888 119.914 0.010 0.000 2.655 107 V HA 0.046 4.166 4.120 -0.000 0.000 0.300 107 V C -0.189 176.020 176.094 0.191 0.000 1.044 107 V CA -0.115 62.253 62.300 0.112 0.000 1.095 107 V CB 0.864 32.760 31.823 0.121 0.000 0.952 107 V HN 0.345 nan 8.190 nan 0.000 0.485 108 V N 5.762 125.877 119.914 0.335 0.000 2.495 108 V HA 0.466 4.586 4.120 -0.000 0.000 0.298 108 V C -0.218 176.058 176.094 0.303 0.000 1.031 108 V CA -0.564 61.951 62.300 0.357 0.000 0.871 108 V CB 1.956 34.066 31.823 0.477 0.000 0.988 108 V HN 0.606 nan 8.190 nan 0.000 0.432 109 V N 3.494 123.504 119.914 0.159 0.000 2.417 109 V HA 0.662 4.782 4.120 -0.000 0.000 0.291 109 V C 0.097 176.177 176.094 -0.023 0.000 1.024 109 V CA -0.255 62.071 62.300 0.043 0.000 0.861 109 V CB 1.722 33.515 31.823 -0.050 0.000 0.985 109 V HN 0.928 nan 8.190 nan 0.000 0.436 110 T N 2.958 117.486 114.554 -0.043 0.000 2.916 110 T HA 0.779 5.129 4.350 -0.000 0.000 0.292 110 T C 0.332 174.906 174.700 -0.211 0.000 1.055 110 T CA 0.348 62.397 62.100 -0.085 0.000 1.009 110 T CB 1.838 70.731 68.868 0.042 0.000 1.118 110 T HN 0.901 nan 8.240 nan 0.000 0.497 111 G N 1.075 109.726 108.800 -0.249 0.000 2.940 111 G HA2 0.647 4.607 3.960 -0.000 0.000 0.164 111 G HA3 0.647 4.607 3.960 -0.000 0.000 0.164 111 G C 0.521 175.189 174.900 -0.387 0.000 1.326 111 G CA -0.197 44.727 45.100 -0.293 0.000 1.020 111 G HN 0.988 nan 8.290 nan 0.000 0.586 112 G N -1.704 106.890 108.800 -0.343 0.000 2.667 112 G HA2 0.390 4.350 3.960 -0.000 0.000 0.250 112 G HA3 0.390 4.350 3.960 -0.000 0.000 0.250 112 G C -0.172 174.606 174.900 -0.203 0.000 1.212 112 G CA -0.129 44.755 45.100 -0.361 0.000 0.874 112 G HN 0.192 nan 8.290 nan 0.000 0.561 113 F N -1.282 118.558 119.950 -0.182 0.000 2.537 113 F HA 0.365 4.892 4.527 -0.000 0.000 0.275 113 F C 1.080 176.789 175.800 -0.152 0.000 0.947 113 F CA 0.082 57.985 58.000 -0.161 0.000 1.238 113 F CB -0.051 38.877 39.000 -0.120 0.000 1.071 113 F HN 0.404 nan 8.300 nan 0.000 0.749 114 Q N 0.435 120.274 119.800 0.066 0.000 2.320 114 Q HA 0.356 4.696 4.340 -0.000 0.000 0.272 114 Q C -2.915 173.066 176.000 -0.032 0.000 1.023 114 Q CA -2.009 53.798 55.803 0.007 0.000 0.855 114 Q CB 2.789 31.547 28.738 0.033 0.000 1.367 114 Q HN -0.170 nan 8.270 nan 0.000 0.406 115 P HA 0.085 nan 4.420 nan 0.000 0.267 115 P C 0.257 177.532 177.300 -0.040 0.000 1.201 115 P CA 1.528 64.594 63.100 -0.057 0.000 0.775 115 P CB 0.428 32.080 31.700 -0.080 0.000 0.854 116 G N -0.231 108.548 108.800 -0.035 0.000 2.141 116 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.231 116 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.231 116 G C -0.094 174.789 174.900 -0.028 0.000 0.984 116 G CA 0.340 45.424 45.100 -0.027 0.000 0.660 116 G HN 0.828 nan 8.290 nan 0.000 0.525 117 Q N -0.790 118.988 119.800 -0.037 0.000 2.687 117 Q HA 0.781 5.121 4.340 -0.000 0.000 0.305 117 Q C -0.135 175.828 176.000 -0.061 0.000 1.006 117 Q CA -0.210 55.565 55.803 -0.046 0.000 0.763 117 Q CB 1.287 29.997 28.738 -0.048 0.000 1.506 117 Q HN 0.892 nan 8.270 nan 0.000 0.459 118 S N -0.930 114.726 115.700 -0.072 0.000 2.747 118 S HA 0.350 4.820 4.470 -0.000 0.000 0.300 118 S C 0.907 175.427 174.600 -0.134 0.000 1.121 118 S CA 0.118 58.268 58.200 -0.084 0.000 0.995 118 S CB 1.154 64.318 63.200 -0.060 0.000 1.113 118 S HN 0.821 nan 8.310 nan 0.000 0.547 119 T N -2.033 112.435 114.554 -0.144 0.000 3.007 119 T HA 0.047 4.397 4.350 -0.000 0.000 0.270 119 T C 1.860 176.447 174.700 -0.187 0.000 1.107 119 T CA 0.860 62.838 62.100 -0.203 0.000 1.118 119 T CB -0.846 67.915 68.868 -0.179 0.000 0.889 119 T HN 0.862 nan 8.240 nan 0.000 0.506 120 A N 1.719 124.463 122.820 -0.127 0.000 1.930 120 A HA 0.377 4.696 4.320 -0.000 0.000 0.217 120 A C 2.792 180.300 177.584 -0.127 0.000 1.175 120 A CA 1.547 53.518 52.037 -0.110 0.000 0.627 120 A CB -1.289 17.670 19.000 -0.069 0.000 0.815 120 A HN 0.703 nan 8.150 nan 0.000 0.443 121 A N -0.499 122.246 122.820 -0.125 0.000 1.898 121 A HA 0.028 4.348 4.320 -0.000 0.000 0.216 121 A C 2.205 179.688 177.584 -0.169 0.000 1.181 121 A CA 1.659 53.625 52.037 -0.119 0.000 0.620 121 A CB -0.894 18.053 19.000 -0.090 0.000 0.819 121 A HN 0.362 nan 8.150 nan 0.000 0.442 122 V N 0.004 119.756 119.914 -0.270 0.000 2.287 122 V HA -0.296 3.824 4.120 -0.000 0.000 0.248 122 V C 3.071 178.934 176.094 -0.386 0.000 1.053 122 V CA 2.059 64.079 62.300 -0.466 0.000 1.027 122 V CB -1.295 30.047 31.823 -0.801 0.000 0.646 122 V HN 0.619 nan 8.190 nan 0.000 0.447 123 A N -0.098 122.537 122.820 -0.309 0.000 1.908 123 A HA -0.147 4.173 4.320 -0.000 0.000 0.218 123 A C 2.428 179.877 177.584 -0.225 0.000 1.181 123 A CA 2.232 54.111 52.037 -0.263 0.000 0.627 123 A CB -0.805 18.081 19.000 -0.191 0.000 0.818 123 A HN 0.593 nan 8.150 nan 0.000 0.445 124 A N -0.315 122.402 122.820 -0.173 0.000 1.902 124 A HA -0.039 4.280 4.320 -0.000 0.000 0.217 124 A C 2.174 179.673 177.584 -0.141 0.000 1.181 124 A CA 1.509 53.466 52.037 -0.133 0.000 0.623 124 A CB -0.625 18.317 19.000 -0.096 0.000 0.818 124 A HN 0.470 nan 8.150 nan 0.000 0.443 125 L N -0.815 120.325 121.223 -0.138 0.000 2.046 125 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 125 L C 2.505 179.265 176.870 -0.184 0.000 1.077 125 L CA 1.057 55.836 54.840 -0.103 0.000 0.747 125 L CB -0.461 41.595 42.059 -0.005 0.000 0.896 125 L HN 0.251 nan 8.230 nan 0.000 0.432 126 V N -0.346 119.363 119.914 -0.341 0.000 2.453 126 V HA -0.212 3.908 4.120 -0.000 0.000 0.247 126 V C 2.666 178.448 176.094 -0.521 0.000 1.048 126 V CA 1.551 63.421 62.300 -0.717 0.000 1.049 126 V CB -0.407 30.820 31.823 -0.993 0.000 0.672 126 V HN 0.457 nan 8.190 nan 0.000 0.457 127 A N -0.380 122.242 122.820 -0.331 0.000 1.883 127 A HA -0.305 4.015 4.320 -0.000 0.000 0.217 127 A C 2.254 179.746 177.584 -0.155 0.000 1.186 127 A CA 2.206 54.115 52.037 -0.214 0.000 0.624 127 A CB -0.551 18.362 19.000 -0.144 0.000 0.822 127 A HN 0.631 nan 8.150 nan 0.000 0.444 128 E N -0.293 119.829 120.200 -0.130 0.000 2.077 128 E HA -0.125 4.225 4.350 -0.000 0.000 0.193 128 E C 2.079 178.640 176.600 -0.065 0.000 0.989 128 E CA 1.075 57.428 56.400 -0.078 0.000 0.800 128 E CB -0.252 29.411 29.700 -0.062 0.000 0.746 128 E HN 0.539 nan 8.360 nan 0.000 0.452 129 A N 0.625 123.395 122.820 -0.083 0.000 2.014 129 A HA -0.103 4.217 4.320 -0.000 0.000 0.218 129 A C 2.158 179.727 177.584 -0.024 0.000 1.163 129 A CA 1.478 53.506 52.037 -0.014 0.000 0.652 129 A CB -0.305 18.730 19.000 0.058 0.000 0.808 129 A HN 0.368 nan 8.150 nan 0.000 0.449 130 S N -1.432 114.183 115.700 -0.142 0.000 2.605 130 S HA 0.216 4.686 4.470 -0.000 0.000 0.217 130 S C 0.582 175.164 174.600 -0.030 0.000 0.958 130 S CA 0.632 58.672 58.200 -0.267 0.000 0.919 130 S CB -0.467 62.270 63.200 -0.771 0.000 0.780 130 S HN 0.657 nan 8.310 nan 0.000 0.507 131 S N 1.001 116.695 115.700 -0.010 0.000 3.581 131 S HA -0.148 4.322 4.470 -0.000 0.000 0.354 131 S C 0.160 174.785 174.600 0.042 0.000 1.059 131 S CA 0.612 58.830 58.200 0.028 0.000 1.060 131 S CB -2.180 61.058 63.200 0.064 0.000 0.908 131 S HN 0.709 nan 8.310 nan 0.000 0.475 132 S N 0.539 116.241 115.700 0.004 0.000 2.523 132 S HA 0.255 4.725 4.470 -0.000 0.000 0.275 132 S C 1.273 175.886 174.600 0.022 0.000 1.281 132 S CA -0.692 57.526 58.200 0.031 0.000 1.050 132 S CB 1.277 64.469 63.200 -0.014 0.000 0.937 132 S HN 0.436 nan 8.310 nan 0.000 0.492 133 K N 1.157 121.588 120.400 0.052 0.000 2.356 133 K HA 0.086 4.406 4.320 -0.000 0.000 0.195 133 K C -0.017 176.598 176.600 0.026 0.000 1.037 133 K CA 0.638 56.948 56.287 0.039 0.000 1.014 133 K CB 0.390 32.923 32.500 0.056 0.000 0.815 133 K HN 0.457 nan 8.250 nan 0.000 0.507 134 T N 1.301 115.872 114.554 0.028 0.000 2.848 134 T HA 0.375 4.725 4.350 -0.000 0.000 0.285 134 T C -1.460 173.224 174.700 -0.027 0.000 0.995 134 T CA -0.710 61.391 62.100 0.002 0.000 0.970 134 T CB 1.864 70.737 68.868 0.008 0.000 0.976 134 T HN -0.096 nan 8.240 nan 0.000 0.441 135 L N 4.368 125.565 121.223 -0.042 0.000 2.325 135 L HA 0.734 5.074 4.340 -0.000 0.000 0.281 135 L C -1.080 175.755 176.870 -0.059 0.000 1.004 135 L CA -0.602 54.201 54.840 -0.061 0.000 0.823 135 L CB 1.296 43.314 42.059 -0.069 0.000 1.236 135 L HN 0.449 nan 8.230 nan 0.000 0.415 136 V N 5.997 125.869 119.914 -0.069 0.000 2.370 136 V HA 0.416 4.536 4.120 -0.000 0.000 0.279 136 V C -0.166 175.895 176.094 -0.055 0.000 1.029 136 V CA -0.636 61.626 62.300 -0.064 0.000 0.870 136 V CB 1.543 33.319 31.823 -0.079 0.000 0.984 136 V HN 0.540 nan 8.190 nan 0.000 0.451 137 V N 4.916 124.807 119.914 -0.038 0.000 2.318 137 V HA 0.567 4.687 4.120 -0.000 0.000 0.271 137 V C 0.578 176.672 176.094 0.000 0.000 1.030 137 V CA -0.440 61.846 62.300 -0.023 0.000 0.844 137 V CB 1.275 33.088 31.823 -0.016 0.000 1.015 137 V HN 0.949 nan 8.190 nan 0.000 0.460 138 A N 3.979 126.808 122.820 0.015 0.000 2.294 138 A HA 0.717 5.037 4.320 -0.000 0.000 0.316 138 A C 0.180 177.880 177.584 0.193 0.000 1.359 138 A CA -0.123 51.959 52.037 0.074 0.000 0.956 138 A CB 0.867 19.903 19.000 0.060 0.000 1.155 138 A HN 0.716 nan 8.150 nan 0.000 0.544 139 T N 0.478 115.103 114.554 0.118 0.000 2.693 139 T HA 0.339 4.689 4.350 -0.000 0.000 0.278 139 T C 0.496 175.036 174.700 -0.267 0.000 0.994 139 T CA -0.175 61.998 62.100 0.122 0.000 1.033 139 T CB 0.806 69.719 68.868 0.076 0.000 1.342 139 T HN 0.653 nan 8.240 nan 0.000 0.538 140 N N 1.167 119.748 118.700 -0.197 0.000 2.410 140 N HA 0.250 4.989 4.740 -0.000 0.000 0.231 140 N C -0.630 174.733 175.510 -0.244 0.000 1.172 140 N CA -0.090 52.718 53.050 -0.403 0.000 0.849 140 N CB -0.104 38.334 38.487 -0.082 0.000 1.116 140 N HN 0.257 nan 8.380 nan 0.000 0.485 141 V N -0.269 119.537 119.914 -0.181 0.000 3.147 141 V HA 0.087 4.207 4.120 -0.000 0.000 0.299 141 V C -0.377 175.739 176.094 0.037 0.000 1.302 141 V CA -0.633 61.639 62.300 -0.047 0.000 1.015 141 V CB 2.439 34.255 31.823 -0.013 0.000 1.086 141 V HN -0.059 nan 8.190 nan 0.000 0.437 142 D N 1.590 122.102 120.400 0.185 0.000 2.277 142 D HA 0.310 4.950 4.640 -0.000 0.000 0.208 142 D C 0.645 176.981 176.300 0.061 0.000 0.962 142 D CA 1.783 55.852 54.000 0.116 0.000 0.865 142 D CB 0.765 41.652 40.800 0.145 0.000 0.939 142 D HN 0.850 nan 8.370 nan 0.000 0.510 143 G N -1.267 107.605 108.800 0.121 0.000 2.348 143 G HA2 0.254 4.214 3.960 -0.000 0.000 0.296 143 G HA3 0.254 4.214 3.960 -0.000 0.000 0.296 143 G C -1.547 173.380 174.900 0.045 0.000 1.258 143 G CA -0.648 44.446 45.100 -0.009 0.000 0.868 143 G HN -0.093 nan 8.290 nan 0.000 0.488 144 V N 1.273 121.163 119.914 -0.040 0.000 2.455 144 V HA 0.414 4.534 4.120 -0.000 0.000 0.273 144 V C -0.420 175.614 176.094 -0.100 0.000 1.045 144 V CA -0.017 62.289 62.300 0.010 0.000 0.976 144 V CB -0.077 31.743 31.823 -0.005 0.000 0.993 144 V HN 0.502 nan 8.190 nan 0.000 0.475 145 Y N 2.233 122.528 120.300 -0.008 0.000 2.458 145 Y HA 0.247 4.797 4.550 -0.000 0.000 0.322 145 Y C 1.475 177.361 175.900 -0.023 0.000 1.259 145 Y CA -0.552 57.542 58.100 -0.011 0.000 1.302 145 Y CB 1.064 39.523 38.460 -0.002 0.000 1.314 145 Y HN 0.588 nan 8.280 nan 0.000 0.509 146 E N 0.605 120.873 120.200 0.113 0.000 2.204 146 E HA -0.132 4.218 4.350 -0.000 0.000 0.195 146 E C -0.006 176.590 176.600 -0.007 0.000 0.990 146 E CA 1.178 57.592 56.400 0.024 0.000 0.821 146 E CB 0.176 29.874 29.700 -0.002 0.000 0.750 146 E HN 0.412 nan 8.360 nan 0.000 0.477 147 K N -0.807 119.603 120.400 0.017 0.000 2.544 147 K HA 0.164 4.484 4.320 -0.000 0.000 0.282 147 K C -1.306 175.334 176.600 0.066 0.000 1.020 147 K CA -0.819 55.453 56.287 -0.026 0.000 0.830 147 K CB 0.325 32.682 32.500 -0.238 0.000 1.521 147 K HN -0.302 nan 8.250 nan 0.000 0.376 148 D N 2.661 123.135 120.400 0.124 0.000 2.368 148 D HA 0.073 4.713 4.640 -0.000 0.000 0.268 148 D C -1.388 174.981 176.300 0.114 0.000 1.298 148 D CA -1.704 52.379 54.000 0.139 0.000 0.938 148 D CB 0.907 41.811 40.800 0.173 0.000 1.101 148 D HN 0.184 nan 8.370 nan 0.000 0.509 149 P HA -0.112 nan 4.420 nan 0.000 0.226 149 P C 1.342 178.559 177.300 -0.138 0.000 1.153 149 P CA 0.467 63.426 63.100 -0.234 0.000 0.777 149 P CB 0.321 31.594 31.700 -0.712 0.000 0.794 150 R N 0.428 120.875 120.500 -0.089 0.000 2.091 150 R HA -0.092 4.248 4.340 -0.000 0.000 0.238 150 R C 2.174 178.421 176.300 -0.088 0.000 1.136 150 R CA 1.636 57.693 56.100 -0.071 0.000 0.959 150 R CB -0.612 29.662 30.300 -0.043 0.000 0.856 150 R HN 0.162 nan 8.270 nan 0.000 0.437 151 I N -1.455 119.057 120.570 -0.097 0.000 2.556 151 I HA -0.002 4.168 4.170 -0.000 0.000 0.251 151 I C 0.099 175.988 176.117 -0.381 0.000 1.105 151 I CA 0.186 61.315 61.300 -0.285 0.000 1.436 151 I CB 0.127 37.874 38.000 -0.421 0.000 1.139 151 I HN 0.005 nan 8.210 nan 0.000 0.438 152 Y N 1.391 121.662 120.300 -0.049 0.000 2.331 152 Y HA 0.630 5.180 4.550 -0.000 0.000 0.338 152 Y C 0.423 176.292 175.900 -0.052 0.000 0.992 152 Y CA -1.038 57.040 58.100 -0.037 0.000 1.121 152 Y CB 1.044 39.492 38.460 -0.020 0.000 1.184 152 Y HN -0.030 nan 8.280 nan 0.000 0.469 153 A N 1.502 124.373 122.820 0.085 0.000 2.271 153 A HA 0.383 4.703 4.320 -0.000 0.000 0.288 153 A C 0.713 178.338 177.584 0.068 0.000 1.094 153 A CA -0.150 51.911 52.037 0.041 0.000 0.828 153 A CB 0.070 19.079 19.000 0.015 0.000 1.091 153 A HN 0.971 nan 8.150 nan 0.000 0.493 154 D N -1.750 118.680 120.400 0.051 0.000 3.028 154 D HA -0.180 4.460 4.640 -0.000 0.000 0.211 154 D C 0.619 176.971 176.300 0.087 0.000 1.136 154 D CA 1.496 55.534 54.000 0.063 0.000 0.987 154 D CB -2.045 38.785 40.800 0.049 0.000 1.128 154 D HN 0.905 nan 8.370 nan 0.000 0.406 155 V N -1.236 118.744 119.914 0.109 0.000 2.872 155 V HA 0.168 4.288 4.120 -0.000 0.000 0.307 155 V C 0.832 177.076 176.094 0.250 0.000 1.072 155 V CA 0.051 62.437 62.300 0.143 0.000 1.148 155 V CB 0.894 32.800 31.823 0.138 0.000 0.954 155 V HN -0.036 nan 8.190 nan 0.000 0.490 156 K N 3.196 123.698 120.400 0.169 0.000 2.139 156 K HA 0.669 4.989 4.320 -0.000 0.000 0.243 156 K C -0.639 175.903 176.600 -0.097 0.000 0.983 156 K CA -0.862 55.475 56.287 0.084 0.000 0.890 156 K CB 2.114 34.620 32.500 0.009 0.000 1.090 156 K HN 0.717 nan 8.250 nan 0.000 0.445 157 L N 2.190 123.194 121.223 -0.365 0.000 2.326 157 L HA 0.367 4.707 4.340 -0.000 0.000 0.278 157 L C -0.861 175.836 176.870 -0.289 0.000 1.092 157 L CA -0.401 54.056 54.840 -0.639 0.000 0.810 157 L CB 0.560 42.212 42.059 -0.677 0.000 1.153 157 L HN 0.488 nan 8.230 nan 0.000 0.439 158 I N 7.157 127.584 120.570 -0.238 0.000 2.307 158 I HA 0.255 4.425 4.170 -0.000 0.000 0.287 158 I C -1.472 174.596 176.117 -0.083 0.000 1.054 158 I CA -1.645 59.587 61.300 -0.114 0.000 1.218 158 I CB 1.096 39.052 38.000 -0.074 0.000 1.398 158 I HN 0.553 nan 8.210 nan 0.000 0.475 159 P HA -0.117 nan 4.420 nan 0.000 0.226 159 P C 0.031 177.361 177.300 0.049 0.000 1.153 159 P CA 1.385 64.467 63.100 -0.029 0.000 0.777 159 P CB 0.169 31.853 31.700 -0.027 0.000 0.794 160 H N -1.021 118.015 119.070 -0.057 0.000 3.026 160 H HA 0.522 5.078 4.556 -0.000 0.000 0.352 160 H C -0.918 174.387 175.328 -0.039 0.000 1.090 160 H CA -0.894 55.129 56.048 -0.042 0.000 1.268 160 H CB 1.411 31.153 29.762 -0.034 0.000 1.816 160 H HN -0.169 nan 8.280 nan 0.000 0.518 161 L N 0.902 122.168 121.223 0.072 0.000 3.041 161 L HA 0.613 4.953 4.340 -0.000 0.000 0.278 161 L C -1.009 175.832 176.870 -0.048 0.000 1.051 161 L CA -0.991 53.810 54.840 -0.064 0.000 0.957 161 L CB 1.859 43.905 42.059 -0.021 0.000 1.538 161 L HN 0.617 nan 8.230 nan 0.000 0.393 162 T N -3.990 110.528 114.554 -0.061 0.000 2.949 162 T HA 0.423 4.773 4.350 -0.000 0.000 0.287 162 T C 1.065 175.753 174.700 -0.020 0.000 1.034 162 T CA 0.126 62.203 62.100 -0.038 0.000 1.018 162 T CB 1.431 70.268 68.868 -0.052 0.000 1.135 162 T HN 0.942 nan 8.240 nan 0.000 0.532 163 T N -1.117 113.429 114.554 -0.013 0.000 2.881 163 T HA -0.201 4.149 4.350 -0.000 0.000 0.270 163 T C 1.864 176.555 174.700 -0.015 0.000 1.068 163 T CA 1.538 63.631 62.100 -0.012 0.000 1.131 163 T CB -0.635 68.227 68.868 -0.011 0.000 0.871 163 T HN 0.838 nan 8.240 nan 0.000 0.479 164 Q N 1.076 120.864 119.800 -0.019 0.000 2.137 164 Q HA -0.086 4.254 4.340 -0.000 0.000 0.198 164 Q C 1.530 177.517 176.000 -0.021 0.000 0.960 164 Q CA 1.216 57.008 55.803 -0.019 0.000 0.847 164 Q CB -0.356 28.370 28.738 -0.020 0.000 0.915 164 Q HN 0.327 nan 8.270 nan 0.000 0.448 165 D N 1.445 121.829 120.400 -0.026 0.000 2.116 165 D HA -0.181 4.459 4.640 -0.000 0.000 0.193 165 D C 1.971 178.260 176.300 -0.019 0.000 0.998 165 D CA 1.120 55.104 54.000 -0.027 0.000 0.836 165 D CB -0.201 40.578 40.800 -0.036 0.000 0.951 165 D HN 0.226 nan 8.370 nan 0.000 0.449 166 L N 0.832 122.046 121.223 -0.015 0.000 2.017 166 L HA -0.113 4.227 4.340 -0.000 0.000 0.208 166 L C 2.399 179.264 176.870 -0.008 0.000 1.073 166 L CA 1.572 56.407 54.840 -0.008 0.000 0.745 166 L CB -0.338 41.718 42.059 -0.005 0.000 0.894 166 L HN -0.160 nan 8.230 nan 0.000 0.432 167 R N -0.387 120.107 120.500 -0.010 0.000 2.083 167 R HA -0.216 4.124 4.340 -0.000 0.000 0.237 167 R C 2.323 178.618 176.300 -0.009 0.000 1.137 167 R CA 2.064 58.159 56.100 -0.009 0.000 0.951 167 R CB -0.147 30.147 30.300 -0.011 0.000 0.851 167 R HN 0.325 nan 8.270 nan 0.000 0.434 168 K N -0.100 120.292 120.400 -0.012 0.000 2.063 168 K HA -0.128 4.192 4.320 -0.000 0.000 0.208 168 K C 2.041 178.634 176.600 -0.013 0.000 1.048 168 K CA 1.787 58.066 56.287 -0.013 0.000 0.928 168 K CB -0.181 32.309 32.500 -0.017 0.000 0.713 168 K HN 0.209 nan 8.250 nan 0.000 0.442 169 I N 0.813 121.375 120.570 -0.012 0.000 2.286 169 I HA -0.272 3.898 4.170 -0.000 0.000 0.248 169 I C 1.839 177.954 176.117 -0.003 0.000 1.115 169 I CA 1.283 62.578 61.300 -0.010 0.000 1.392 169 I CB -0.076 37.920 38.000 -0.005 0.000 1.065 169 I HN 0.127 nan 8.210 nan 0.000 0.418 170 L N -0.693 120.530 121.223 0.000 0.000 2.529 170 L HA 0.130 4.470 4.340 -0.000 0.000 0.223 170 L C 0.131 177.003 176.870 0.003 0.000 1.113 170 L CA -0.020 54.823 54.840 0.005 0.000 0.861 170 L CB -0.117 41.946 42.059 0.006 0.000 1.012 170 L HN 0.167 nan 8.230 nan 0.000 0.461 183 L N -1.007 120.226 121.223 0.017 0.000 3.730 183 L HA -0.322 4.018 4.340 -0.000 0.000 0.053 183 L C -0.193 176.675 176.870 -0.003 0.000 4.266 183 L CA 1.661 56.509 54.840 0.014 0.000 0.726 183 L CB -0.748 41.324 42.059 0.022 0.000 3.467 183 L HN 0.535 nan 8.230 nan 0.000 0.870 184 L N 0.828 122.047 121.223 -0.006 0.000 2.410 184 L HA 0.367 4.707 4.340 -0.000 0.000 0.270 184 L C -0.721 176.138 176.870 -0.018 0.000 0.983 184 L CA -0.867 53.962 54.840 -0.019 0.000 0.822 184 L CB 1.872 43.919 42.059 -0.019 0.000 1.285 184 L HN 0.356 nan 8.230 nan 0.000 0.409 185 D N 2.584 122.969 120.400 -0.026 0.000 2.432 185 D HA 0.327 4.967 4.640 -0.000 0.000 0.258 185 D C -2.212 174.074 176.300 -0.023 0.000 1.146 185 D CA -2.013 51.973 54.000 -0.023 0.000 1.015 185 D CB 0.746 41.530 40.800 -0.027 0.000 1.107 185 D HN 0.099 nan 8.370 nan 0.000 0.529 186 P HA -0.121 nan 4.420 nan 0.000 0.216 186 P C 1.610 178.897 177.300 -0.022 0.000 1.153 186 P CA 0.763 63.852 63.100 -0.018 0.000 0.858 186 P CB 0.059 31.751 31.700 -0.014 0.000 0.789 187 L N -0.362 120.846 121.223 -0.025 0.000 2.056 187 L HA -0.057 4.283 4.340 -0.000 0.000 0.207 187 L C 2.201 179.049 176.870 -0.035 0.000 1.078 187 L CA 1.987 56.810 54.840 -0.028 0.000 0.749 187 L CB -1.600 40.441 42.059 -0.030 0.000 0.901 187 L HN -0.122 nan 8.230 nan 0.000 0.433 188 A N -0.076 122.718 122.820 -0.043 0.000 1.883 188 A HA -0.219 4.101 4.320 -0.000 0.000 0.217 188 A C 2.271 179.832 177.584 -0.039 0.000 1.186 188 A CA 2.333 54.340 52.037 -0.050 0.000 0.624 188 A CB -0.938 18.029 19.000 -0.055 0.000 0.822 188 A HN 0.528 nan 8.150 nan 0.000 0.444 189 I N -0.527 120.025 120.570 -0.030 0.000 2.252 189 I HA -0.250 3.920 4.170 -0.000 0.000 0.245 189 I C 2.526 178.629 176.117 -0.022 0.000 1.102 189 I CA 1.790 63.076 61.300 -0.024 0.000 1.385 189 I CB -0.268 37.721 38.000 -0.018 0.000 1.064 189 I HN 0.399 nan 8.210 nan 0.000 0.414 190 K N 1.348 121.735 120.400 -0.022 0.000 2.063 190 K HA -0.209 4.110 4.320 -0.000 0.000 0.208 190 K C 2.150 178.737 176.600 -0.021 0.000 1.048 190 K CA 1.561 57.837 56.287 -0.019 0.000 0.928 190 K CB 0.052 32.541 32.500 -0.018 0.000 0.713 190 K HN 0.167 nan 8.250 nan 0.000 0.442 191 I N 1.646 122.200 120.570 -0.027 0.000 2.202 191 I HA -0.206 3.964 4.170 -0.000 0.000 0.242 191 I C 2.578 178.677 176.117 -0.031 0.000 1.091 191 I CA 1.160 62.442 61.300 -0.031 0.000 1.368 191 I CB -1.217 36.758 38.000 -0.041 0.000 1.058 191 I HN 0.193 nan 8.210 nan 0.000 0.410 192 V N -1.150 118.745 119.914 -0.032 0.000 2.626 192 V HA -0.161 3.958 4.120 -0.000 0.000 0.252 192 V C 2.101 178.184 176.094 -0.019 0.000 1.067 192 V CA 1.360 63.643 62.300 -0.028 0.000 1.081 192 V CB -0.910 30.896 31.823 -0.029 0.000 0.686 192 V HN 0.366 nan 8.190 nan 0.000 0.468 193 E N 1.432 121.622 120.200 -0.017 0.000 2.046 193 E HA -0.191 4.159 4.350 -0.000 0.000 0.190 193 E C 2.457 179.050 176.600 -0.011 0.000 0.982 193 E CA 1.598 57.991 56.400 -0.012 0.000 0.800 193 E CB -0.258 29.435 29.700 -0.012 0.000 0.756 193 E HN 0.801 nan 8.360 nan 0.000 0.449 194 R N 0.234 120.727 120.500 -0.013 0.000 2.148 194 R HA 0.047 4.387 4.340 -0.000 0.000 0.227 194 R C 1.616 177.910 176.300 -0.010 0.000 1.103 194 R CA 1.453 57.547 56.100 -0.011 0.000 0.983 194 R CB -0.047 30.246 30.300 -0.011 0.000 0.874 194 R HN -0.113 nan 8.270 nan 0.000 0.451 195 S N 0.121 115.814 115.700 -0.012 0.000 2.539 195 S HA 0.202 4.672 4.470 -0.000 0.000 0.221 195 S C -0.554 174.042 174.600 -0.007 0.000 0.987 195 S CA -0.374 57.819 58.200 -0.011 0.000 0.929 195 S CB 0.350 63.539 63.200 -0.017 0.000 0.832 195 S HN 0.340 nan 8.310 nan 0.000 0.492 196 K N 1.096 121.492 120.400 -0.007 0.000 3.239 196 K HA -0.150 4.170 4.320 -0.000 0.000 0.270 196 K C -0.913 175.687 176.600 0.000 0.000 1.049 196 K CA 0.381 56.668 56.287 -0.001 0.000 0.769 196 K CB -1.874 30.628 32.500 0.003 0.000 1.305 196 K HN 0.395 nan 8.250 nan 0.000 0.469 197 I N 1.512 122.078 120.570 -0.007 0.000 2.336 197 I HA 0.199 4.369 4.170 -0.000 0.000 0.292 197 I C 0.785 176.899 176.117 -0.005 0.000 0.991 197 I CA -0.701 60.593 61.300 -0.009 0.000 1.227 197 I CB 1.120 39.105 38.000 -0.025 0.000 1.366 197 I HN 0.088 nan 8.210 nan 0.000 0.466 198 R N 4.807 125.308 120.500 0.001 0.000 2.441 198 R HA 0.551 4.890 4.340 -0.000 0.000 0.284 198 R C -0.982 175.313 176.300 -0.009 0.000 1.070 198 R CA -0.605 55.497 56.100 0.004 0.000 1.047 198 R CB 1.258 31.564 30.300 0.010 0.000 1.016 198 R HN 0.335 nan 8.270 nan 0.000 0.477 199 V N 4.917 124.826 119.914 -0.008 0.000 2.448 199 V HA 0.393 4.513 4.120 -0.000 0.000 0.295 199 V C -0.018 176.065 176.094 -0.019 0.000 1.025 199 V CA -0.674 61.615 62.300 -0.019 0.000 0.859 199 V CB 1.777 33.589 31.823 -0.018 0.000 0.988 199 V HN 0.610 nan 8.190 nan 0.000 0.431 200 I N 4.919 125.471 120.570 -0.030 0.000 2.355 200 I HA 0.413 4.583 4.170 -0.000 0.000 0.288 200 I C -0.455 175.644 176.117 -0.029 0.000 0.999 200 I CA -0.730 60.550 61.300 -0.034 0.000 1.163 200 I CB 1.868 39.841 38.000 -0.046 0.000 1.316 200 I HN 0.277 nan 8.210 nan 0.000 0.454 201 V N 7.795 127.696 119.914 -0.022 0.000 2.407 201 V HA 0.520 4.640 4.120 -0.000 0.000 0.278 201 V C 0.157 176.242 176.094 -0.015 0.000 1.037 201 V CA -0.346 61.947 62.300 -0.012 0.000 0.900 201 V CB 1.205 33.029 31.823 0.001 0.000 0.983 201 V HN 0.805 nan 8.190 nan 0.000 0.459 202 M N 2.760 122.354 119.600 -0.010 0.000 2.683 202 M HA 0.636 5.116 4.480 -0.000 0.000 0.274 202 M C -0.906 175.380 176.300 -0.024 0.000 1.272 202 M CA -0.763 54.527 55.300 -0.015 0.000 0.833 202 M CB 2.050 34.639 32.600 -0.018 0.000 1.708 202 M HN 0.342 nan 8.290 nan 0.000 0.463 203 N N 1.012 119.685 118.700 -0.046 0.000 2.488 203 N HA 0.151 4.891 4.740 -0.000 0.000 0.274 203 N C 0.105 175.574 175.510 -0.069 0.000 1.111 203 N CA -0.025 52.947 53.050 -0.129 0.000 0.974 203 N CB 0.794 39.207 38.487 -0.122 0.000 1.089 203 N HN 0.843 nan 8.380 nan 0.000 0.465 204 Y N 3.299 123.628 120.300 0.047 0.000 2.333 204 Y HA 0.055 4.605 4.550 -0.000 0.000 0.290 204 Y C 1.809 177.759 175.900 0.083 0.000 1.144 204 Y CA 0.566 58.709 58.100 0.072 0.000 1.228 204 Y CB -0.314 38.237 38.460 0.153 0.000 0.985 204 Y HN 0.355 nan 8.280 nan 0.000 0.542 205 R N 1.563 122.163 120.500 0.166 0.000 2.117 205 R HA -0.141 4.199 4.340 -0.000 0.000 0.243 205 R C 1.335 177.687 176.300 0.086 0.000 1.143 205 R CA 1.568 57.742 56.100 0.125 0.000 0.968 205 R CB -0.590 29.725 30.300 0.026 0.000 0.863 205 R HN 0.512 nan 8.270 nan 0.000 0.444 206 K N 1.085 121.517 120.400 0.053 0.000 2.504 206 K HA 0.135 4.455 4.320 -0.000 0.000 0.199 206 K C 1.715 178.340 176.600 0.043 0.000 1.028 206 K CA -0.141 56.167 56.287 0.035 0.000 1.164 206 K CB 0.011 32.517 32.500 0.010 0.000 0.877 206 K HN 0.115 nan 8.250 nan 0.000 0.508 207 L N 1.449 122.717 121.223 0.075 0.000 2.261 207 L HA -0.273 4.067 4.340 -0.000 0.000 0.216 207 L C 1.772 178.666 176.870 0.039 0.000 1.114 207 L CA 1.369 56.244 54.840 0.058 0.000 0.777 207 L CB -0.667 41.445 42.059 0.087 0.000 0.910 207 L HN 0.425 nan 8.230 nan 0.000 0.440 208 N N -0.198 118.528 118.700 0.043 0.000 2.120 208 N HA -0.209 4.531 4.740 -0.000 0.000 0.188 208 N C 1.420 176.943 175.510 0.022 0.000 1.024 208 N CA 1.038 54.107 53.050 0.033 0.000 0.852 208 N CB -0.242 38.265 38.487 0.033 0.000 1.003 208 N HN 0.068 nan 8.380 nan 0.000 0.424 209 R N -0.071 120.439 120.500 0.017 0.000 2.449 209 R HA 0.173 4.513 4.340 -0.000 0.000 0.262 209 R C 1.080 177.379 176.300 -0.001 0.000 1.006 209 R CA -0.327 55.779 56.100 0.010 0.000 1.104 209 R CB -0.946 29.359 30.300 0.007 0.000 1.206 209 R HN 0.343 nan 8.270 nan 0.000 0.538 210 I N 1.020 121.586 120.570 -0.006 0.000 2.236 210 I HA -0.305 3.865 4.170 -0.000 0.000 0.249 210 I C 1.606 177.699 176.117 -0.039 0.000 1.102 210 I CA 1.516 62.796 61.300 -0.032 0.000 1.365 210 I CB 0.053 38.024 38.000 -0.048 0.000 1.051 210 I HN 0.044 nan 8.210 nan 0.000 0.420 211 I N 0.310 120.874 120.570 -0.010 0.000 2.252 211 I HA -0.239 3.931 4.170 -0.000 0.000 0.245 211 I C 2.158 178.285 176.117 0.018 0.000 1.102 211 I CA 1.393 62.704 61.300 0.017 0.000 1.385 211 I CB -1.583 36.447 38.000 0.050 0.000 1.064 211 I HN 0.285 nan 8.210 nan 0.000 0.414 212 D N 0.889 121.296 120.400 0.011 0.000 2.117 212 D HA -0.133 4.507 4.640 -0.000 0.000 0.197 212 D C 2.354 178.651 176.300 -0.006 0.000 0.987 212 D CA 1.130 55.134 54.000 0.006 0.000 0.829 212 D CB 0.002 40.805 40.800 0.005 0.000 0.961 212 D HN 0.311 nan 8.370 nan 0.000 0.460 213 I N 0.820 121.381 120.570 -0.015 0.000 2.226 213 I HA -0.248 3.921 4.170 -0.000 0.000 0.245 213 I C 2.429 178.527 176.117 -0.032 0.000 1.100 213 I CA 0.698 61.981 61.300 -0.028 0.000 1.374 213 I CB -0.091 37.889 38.000 -0.033 0.000 1.057 213 I HN -0.039 nan 8.210 nan 0.000 0.413 214 L N 0.141 121.345 121.223 -0.032 0.000 2.131 214 L HA -0.212 4.128 4.340 -0.000 0.000 0.210 214 L C 2.296 179.171 176.870 0.008 0.000 1.092 214 L CA 1.363 56.191 54.840 -0.021 0.000 0.759 214 L CB -0.464 41.577 42.059 -0.029 0.000 0.903 214 L HN 0.149 nan 8.230 nan 0.000 0.435 215 K N -0.159 120.250 120.400 0.014 0.000 2.365 215 K HA 0.049 4.369 4.320 -0.000 0.000 0.199 215 K C 1.118 177.712 176.600 -0.010 0.000 1.045 215 K CA 0.710 57.005 56.287 0.014 0.000 0.962 215 K CB 0.070 32.582 32.500 0.020 0.000 0.759 215 K HN 0.385 nan 8.250 nan 0.000 0.469 216 G N 1.402 110.187 108.800 -0.024 0.000 2.140 216 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.211 216 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.211 216 G C -0.112 174.767 174.900 -0.035 0.000 1.013 216 G CA -0.028 45.046 45.100 -0.044 0.000 0.705 216 G HN 0.403 nan 8.290 nan 0.000 0.508 217 E N -0.515 119.672 120.200 -0.023 0.000 2.789 217 E HA 0.388 4.738 4.350 -0.000 0.000 0.208 217 E C 0.229 176.821 176.600 -0.015 0.000 0.988 217 E CA -0.049 56.342 56.400 -0.016 0.000 1.092 217 E CB 0.882 30.578 29.700 -0.007 0.000 1.066 217 E HN 0.440 nan 8.360 nan 0.000 0.465 218 E N -0.267 119.920 120.200 -0.021 0.000 2.433 218 E HA 0.233 4.583 4.350 -0.000 0.000 0.278 218 E C -1.189 175.395 176.600 -0.027 0.000 0.976 218 E CA -0.871 55.518 56.400 -0.019 0.000 0.793 218 E CB 1.595 31.287 29.700 -0.014 0.000 1.311 218 E HN -0.136 nan 8.360 nan 0.000 0.460 219 V N 2.976 122.875 119.914 -0.025 0.000 2.493 219 V HA 0.443 4.563 4.120 -0.000 0.000 0.292 219 V C 0.096 176.168 176.094 -0.038 0.000 1.016 219 V CA 1.182 63.463 62.300 -0.033 0.000 1.097 219 V CB -0.321 31.488 31.823 -0.024 0.000 0.947 219 V HN 0.711 nan 8.190 nan 0.000 0.479 220 S N 3.543 119.211 115.700 -0.053 0.000 2.615 220 S HA 0.581 5.051 4.470 -0.000 0.000 0.268 220 S C -0.996 173.563 174.600 -0.068 0.000 1.146 220 S CA -0.877 57.290 58.200 -0.054 0.000 0.818 220 S CB 1.894 65.065 63.200 -0.048 0.000 1.111 220 S HN 0.511 nan 8.310 nan 0.000 0.465 221 S N 0.700 116.365 115.700 -0.058 0.000 2.478 221 S HA 0.629 5.098 4.470 -0.000 0.000 0.312 221 S C -0.645 173.935 174.600 -0.033 0.000 1.094 221 S CA -0.667 57.503 58.200 -0.049 0.000 1.081 221 S CB 0.587 63.759 63.200 -0.047 0.000 1.007 221 S HN 0.616 nan 8.310 nan 0.000 0.475 222 I N 3.503 124.054 120.570 -0.032 0.000 2.336 222 I HA 0.422 4.591 4.170 -0.000 0.000 0.292 222 I C -0.701 175.473 176.117 0.095 0.000 0.991 222 I CA -0.504 60.778 61.300 -0.029 0.000 1.227 222 I CB 1.042 38.938 38.000 -0.174 0.000 1.366 222 I HN 0.466 nan 8.210 nan 0.000 0.466 223 I N 6.197 126.805 120.570 0.064 0.000 2.355 223 I HA 0.257 4.427 4.170 -0.000 0.000 0.288 223 I C -0.142 176.016 176.117 0.067 0.000 0.999 223 I CA -0.672 60.671 61.300 0.070 0.000 1.163 223 I CB 1.071 39.086 38.000 0.026 0.000 1.316 223 I HN 0.454 nan 8.210 nan 0.000 0.454 224 E N 7.994 128.245 120.200 0.085 0.000 2.249 224 E HA 0.330 4.680 4.350 -0.000 0.000 0.280 224 E C -2.406 174.208 176.600 0.023 0.000 1.016 224 E CA -1.990 54.450 56.400 0.066 0.000 0.830 224 E CB 1.034 30.785 29.700 0.086 0.000 1.081 224 E HN 0.258 nan 8.360 nan 0.000 0.395 225 P HA 0.083 nan 4.420 nan 0.000 0.282 225 P C -0.212 177.087 177.300 -0.001 0.000 1.262 225 P CA -0.225 62.877 63.100 0.003 0.000 0.773 225 P CB 1.018 32.719 31.700 0.001 0.000 0.879 226 V N 0.000 119.909 119.914 -0.008 0.000 2.409 226 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 226 V CA 0.000 62.294 62.300 -0.010 0.000 1.235 226 V CB 0.000 31.813 31.823 -0.017 0.000 1.184 226 V HN 0.000 nan 8.190 nan 0.000 0.556