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 3bdm_1_R DATA FIRST_RESID 9 DATA SEQUENCE DRGESDFSPS GNLFQVEYSL EAIKLGSTAI GIATKEGVVL GVEKRATSPL DATA SEQUENCE LESDSIEKIV EIDRHIGCAM SGLTADARSM IEHARTAAVT HNLYYDEDIN DATA SEQUENCE VESLTQSVCD LALRFXERLM SRPFGVALLI AGHDADGYQL FHAEPSGTFY DATA SEQUENCE RYNAKAIGSG SEGAQAELLN EWXXXLTLKE AELLVLKILK QVMEXXEKLD DATA SEQUENCE EAQLSCITKQ DGFKIYDNEK TAELIXKELK EKEAAE 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 9 D HA 0.000 nan 4.640 nan 0.000 0.175 9 D C 0.000 176.297 176.300 -0.005 0.000 2.045 9 D CA 0.000 53.996 54.000 -0.007 0.000 0.868 9 D CB 0.000 40.796 40.800 -0.006 0.000 0.688 10 R N 0.723 121.224 120.500 0.002 0.000 3.008 10 R HA 0.530 4.870 4.340 0.000 0.000 0.284 10 R C 0.439 176.760 176.300 0.036 0.000 1.187 10 R CA 0.177 56.285 56.100 0.013 0.000 1.139 10 R CB 0.739 31.024 30.300 -0.026 0.000 1.273 10 R HN 0.369 nan 8.270 nan 0.000 0.410 11 G N 1.482 110.311 108.800 0.048 0.000 2.347 11 G HA2 -0.263 3.697 3.960 0.000 0.000 0.824 11 G HA3 -0.263 3.697 3.960 0.000 0.000 0.824 11 G C 0.550 175.493 174.900 0.073 0.000 1.218 11 G CA 0.822 45.953 45.100 0.052 0.000 1.407 11 G HN 0.966 nan 8.290 nan 0.000 0.794 12 E N -2.318 117.861 120.200 -0.035 0.000 4.809 12 E HA -0.397 3.953 4.350 0.000 0.000 0.177 12 E C 0.557 177.142 176.600 -0.024 0.000 0.994 12 E CA 2.318 58.703 56.400 -0.025 0.000 1.398 12 E CB -0.699 28.987 29.700 -0.024 0.000 1.720 12 E HN 1.823 nan 8.360 nan 0.000 0.335 13 S N -2.005 113.723 115.700 0.046 0.000 2.791 13 S HA 0.253 4.723 4.470 0.000 0.000 0.261 13 S C -0.344 174.185 174.600 -0.119 0.000 0.684 13 S CA -0.092 58.067 58.200 -0.068 0.000 1.126 13 S CB 0.195 63.302 63.200 -0.156 0.000 1.400 13 S HN 0.301 nan 8.310 nan 0.000 0.522 14 D N 0.115 120.456 120.400 -0.099 0.000 5.123 14 D HA 0.057 4.697 4.640 0.000 0.000 0.133 14 D C -1.023 175.203 176.300 -0.124 0.000 0.613 14 D CA 1.221 55.181 54.000 -0.066 0.000 0.974 14 D CB -1.146 39.653 40.800 -0.000 0.000 0.718 14 D HN 0.837 nan 8.370 nan 0.000 0.591 15 F N 0.417 120.346 119.950 -0.034 0.000 2.581 15 F HA 0.504 5.031 4.527 0.000 0.000 0.311 15 F C 0.073 175.679 175.800 -0.323 0.000 1.113 15 F CA -0.534 57.343 58.000 -0.204 0.000 0.935 15 F CB 1.965 40.895 39.000 -0.117 0.000 1.232 15 F HN 0.212 nan 8.300 nan 0.000 0.445 16 S N 2.374 117.792 115.700 -0.469 0.000 2.617 16 S HA 0.421 4.891 4.470 0.000 0.000 0.269 16 S C -2.248 172.304 174.600 -0.081 0.000 1.292 16 S CA -1.169 56.717 58.200 -0.524 0.000 1.010 16 S CB 1.466 64.180 63.200 -0.810 0.000 0.944 16 S HN 0.397 nan 8.310 nan 0.000 0.536 17 P HA -0.025 nan 4.420 nan 0.000 0.240 17 P C 0.903 178.195 177.300 -0.012 0.000 1.186 17 P CA 0.733 63.848 63.100 0.025 0.000 0.755 17 P CB -0.542 31.196 31.700 0.063 0.000 0.870 18 S N -1.568 113.915 115.700 -0.362 0.000 2.693 18 S HA -0.165 4.305 4.470 0.000 0.000 0.261 18 S C 2.048 176.525 174.600 -0.206 0.000 0.981 18 S CA 0.794 58.871 58.200 -0.206 0.000 0.984 18 S CB -1.874 61.238 63.200 -0.147 0.000 0.763 18 S HN 0.376 nan 8.310 nan 0.000 0.546 19 G N 2.284 111.052 108.800 -0.052 0.000 2.719 19 G HA2 -0.529 3.431 3.960 0.000 0.000 0.243 19 G HA3 -0.529 3.431 3.960 0.000 0.000 0.243 19 G C 0.262 175.232 174.900 0.117 0.000 1.031 19 G CA 0.992 46.063 45.100 -0.048 0.000 0.685 19 G HN 1.164 nan 8.290 nan 0.000 0.561 20 N N 0.683 119.386 118.700 0.006 0.000 2.028 20 N HA 0.037 4.777 4.740 0.000 0.000 0.268 20 N C 0.588 176.100 175.510 0.003 0.000 1.217 20 N CA 0.993 54.045 53.050 0.004 0.000 0.849 20 N CB -0.292 38.197 38.487 0.003 0.000 1.050 20 N HN 1.501 nan 8.380 nan 0.000 0.479 21 L N -1.570 119.476 121.223 -0.295 0.000 3.260 21 L HA -0.293 4.047 4.340 0.000 0.000 0.527 21 L C 0.837 177.490 176.870 -0.362 0.000 1.002 21 L CA 0.193 54.777 54.840 -0.427 0.000 1.246 21 L CB -0.923 40.931 42.059 -0.341 0.000 1.077 21 L HN 0.585 nan 8.230 nan 0.000 0.594 22 F N 0.684 120.451 119.950 -0.305 0.000 2.032 22 F HA -0.351 4.176 4.527 0.000 0.000 0.297 22 F C 2.414 177.742 175.800 -0.787 0.000 1.125 22 F CA 2.002 59.623 58.000 -0.631 0.000 1.202 22 F CB -0.289 38.417 39.000 -0.490 0.000 0.958 22 F HN 0.642 nan 8.300 nan 0.000 0.491 23 Q N 0.362 120.058 119.800 -0.173 0.000 2.133 23 Q HA -0.186 4.154 4.340 0.000 0.000 0.208 23 Q C 2.502 178.421 176.000 -0.136 0.000 0.991 23 Q CA 1.655 57.397 55.803 -0.102 0.000 0.867 23 Q CB -1.114 27.599 28.738 -0.041 0.000 0.911 23 Q HN 0.358 nan 8.270 nan 0.000 0.417 24 V N 1.387 121.225 119.914 -0.127 0.000 2.343 24 V HA -0.213 3.907 4.120 0.000 0.000 0.247 24 V C 2.293 178.353 176.094 -0.057 0.000 1.051 24 V CA 1.692 63.941 62.300 -0.085 0.000 1.036 24 V CB -0.440 31.368 31.823 -0.026 0.000 0.654 24 V HN 0.278 nan 8.190 nan 0.000 0.451 25 E N -0.209 119.926 120.200 -0.109 0.000 2.017 25 E HA -0.200 4.150 4.350 0.000 0.000 0.193 25 E C 2.227 178.893 176.600 0.109 0.000 0.997 25 E CA 1.597 57.977 56.400 -0.032 0.000 0.804 25 E CB -0.608 29.041 29.700 -0.086 0.000 0.757 25 E HN 0.666 nan 8.360 nan 0.000 0.448 26 Y N 1.323 121.660 120.300 0.061 0.000 2.193 26 Y HA -0.178 4.372 4.550 0.000 0.000 0.285 26 Y C 2.755 178.664 175.900 0.015 0.000 1.166 26 Y CA 0.926 59.051 58.100 0.041 0.000 1.181 26 Y CB -1.370 37.112 38.460 0.037 0.000 0.976 26 Y HN 0.020 nan 8.280 nan 0.000 0.520 27 S N -0.137 115.648 115.700 0.142 0.000 2.383 27 S HA -0.131 4.339 4.470 0.000 0.000 0.229 27 S C 1.932 176.575 174.600 0.072 0.000 1.030 27 S CA 1.003 59.241 58.200 0.063 0.000 1.002 27 S CB -0.285 62.907 63.200 -0.014 0.000 0.829 27 S HN 0.234 nan 8.310 nan 0.000 0.467 28 L N 1.822 123.092 121.223 0.078 0.000 2.201 28 L HA 0.094 4.434 4.340 0.000 0.000 0.212 28 L C 2.583 179.502 176.870 0.082 0.000 1.105 28 L CA 1.383 56.270 54.840 0.079 0.000 0.775 28 L CB -1.476 40.630 42.059 0.077 0.000 0.913 28 L HN 0.327 nan 8.230 nan 0.000 0.440 29 E N 0.067 120.326 120.200 0.097 0.000 2.047 29 E HA -0.101 4.249 4.350 0.000 0.000 0.191 29 E C 2.336 178.969 176.600 0.055 0.000 0.987 29 E CA 1.321 57.768 56.400 0.079 0.000 0.799 29 E CB -0.273 29.481 29.700 0.090 0.000 0.752 29 E HN 0.369 nan 8.360 nan 0.000 0.449 30 A N 1.698 124.551 122.820 0.055 0.000 1.986 30 A HA -0.177 4.143 4.320 0.000 0.000 0.220 30 A C 2.240 179.847 177.584 0.038 0.000 1.171 30 A CA 1.159 53.220 52.037 0.039 0.000 0.640 30 A CB -0.611 18.412 19.000 0.038 0.000 0.811 30 A HN 0.174 nan 8.150 nan 0.000 0.451 31 I N -0.535 120.065 120.570 0.049 0.000 2.315 31 I HA -0.226 3.944 4.170 0.000 0.000 0.248 31 I C 2.133 178.274 176.117 0.039 0.000 1.117 31 I CA 1.509 62.839 61.300 0.050 0.000 1.404 31 I CB -0.853 37.190 38.000 0.071 0.000 1.071 31 I HN 0.391 nan 8.210 nan 0.000 0.419 32 K N 0.989 121.412 120.400 0.038 0.000 2.209 32 K HA -0.081 4.239 4.320 0.000 0.000 0.204 32 K C 1.932 178.542 176.600 0.017 0.000 1.048 32 K CA 1.030 57.333 56.287 0.026 0.000 0.940 32 K CB -0.112 32.405 32.500 0.028 0.000 0.729 32 K HN 0.333 nan 8.250 nan 0.000 0.451 33 L N 0.551 121.785 121.223 0.018 0.000 2.552 33 L HA 0.045 4.385 4.340 0.000 0.000 0.227 33 L C 1.313 178.189 176.870 0.010 0.000 1.146 33 L CA -0.328 54.519 54.840 0.012 0.000 0.858 33 L CB -0.499 41.566 42.059 0.011 0.000 0.969 33 L HN 0.106 nan 8.230 nan 0.000 0.451 34 G N -0.428 108.379 108.800 0.012 0.000 2.562 34 G HA2 0.278 4.238 3.960 0.000 0.000 0.275 34 G HA3 0.278 4.238 3.960 0.000 0.000 0.275 34 G C 0.051 174.953 174.900 0.003 0.000 1.196 34 G CA -0.379 44.727 45.100 0.010 0.000 0.908 34 G HN 0.084 nan 8.290 nan 0.000 0.524 35 S N -0.908 114.793 115.700 0.001 0.000 2.560 35 S HA 0.175 4.645 4.470 0.000 0.000 0.276 35 S C 0.825 175.420 174.600 -0.010 0.000 1.350 35 S CA -0.029 58.169 58.200 -0.004 0.000 1.024 35 S CB 0.574 63.772 63.200 -0.002 0.000 0.864 35 S HN 0.639 nan 8.310 nan 0.000 0.536 36 T N 1.984 116.530 114.554 -0.014 0.000 2.910 36 T HA 0.569 4.919 4.350 0.000 0.000 0.293 36 T C -0.037 174.646 174.700 -0.027 0.000 1.015 36 T CA -0.251 61.834 62.100 -0.025 0.000 1.094 36 T CB 0.876 69.729 68.868 -0.025 0.000 0.968 36 T HN 0.769 nan 8.240 nan 0.000 0.521 37 A N 2.988 125.782 122.820 -0.042 0.000 2.437 37 A HA 0.758 5.078 4.320 0.000 0.000 0.293 37 A C -1.063 176.480 177.584 -0.069 0.000 1.038 37 A CA -0.683 51.328 52.037 -0.044 0.000 0.708 37 A CB 0.914 19.894 19.000 -0.034 0.000 1.251 37 A HN 0.772 nan 8.150 nan 0.000 0.409 38 I N 1.132 121.667 120.570 -0.060 0.000 2.730 38 I HA 0.756 4.926 4.170 0.000 0.000 0.298 38 I C 0.432 176.515 176.117 -0.057 0.000 1.089 38 I CA -0.826 60.431 61.300 -0.073 0.000 1.041 38 I CB 2.843 40.811 38.000 -0.054 0.000 1.235 38 I HN 0.777 nan 8.210 nan 0.000 0.423 39 G N 5.630 114.390 108.800 -0.067 0.000 2.719 39 G HA2 0.752 4.712 3.960 0.000 0.000 0.298 39 G HA3 0.752 4.712 3.960 0.000 0.000 0.298 39 G C -1.232 173.654 174.900 -0.024 0.000 1.433 39 G CA -0.337 44.741 45.100 -0.036 0.000 1.034 39 G HN 0.373 nan 8.290 nan 0.000 0.517 40 I N 1.416 121.997 120.570 0.019 0.000 2.498 40 I HA 0.591 4.761 4.170 0.000 0.000 0.290 40 I C 0.084 176.261 176.117 0.100 0.000 1.032 40 I CA -0.956 60.394 61.300 0.084 0.000 1.073 40 I CB 1.966 40.047 38.000 0.136 0.000 1.251 40 I HN 0.599 nan 8.210 nan 0.000 0.426 41 A N 4.411 127.321 122.820 0.149 0.000 2.317 41 A HA 0.877 5.197 4.320 0.000 0.000 0.327 41 A C -0.040 177.705 177.584 0.269 0.000 1.178 41 A CA -0.407 51.717 52.037 0.145 0.000 0.817 41 A CB 1.266 20.325 19.000 0.098 0.000 1.189 41 A HN 0.809 nan 8.150 nan 0.000 0.489 42 T N -1.146 113.466 114.554 0.097 0.000 2.896 42 T HA 0.435 4.785 4.350 0.000 0.000 0.297 42 T C 0.175 174.867 174.700 -0.014 0.000 1.108 42 T CA -0.824 61.318 62.100 0.070 0.000 1.004 42 T CB 1.368 70.227 68.868 -0.015 0.000 1.159 42 T HN 0.502 nan 8.240 nan 0.000 0.499 43 K N 0.275 120.710 120.400 0.058 0.000 2.633 43 K HA 0.003 4.323 4.320 0.000 0.000 0.193 43 K C 0.915 177.553 176.600 0.064 0.000 1.033 43 K CA 0.888 57.255 56.287 0.134 0.000 0.980 43 K CB 0.023 32.599 32.500 0.127 0.000 0.800 43 K HN 0.659 nan 8.250 nan 0.000 0.493 44 E N -0.255 119.851 120.200 -0.158 0.000 2.562 44 E HA 0.131 4.481 4.350 0.000 0.000 0.214 44 E C 0.252 176.536 176.600 -0.526 0.000 0.979 44 E CA -0.329 55.956 56.400 -0.191 0.000 1.002 44 E CB 1.218 30.864 29.700 -0.090 0.000 1.048 44 E HN 0.339 nan 8.360 nan 0.000 0.488 45 G N -0.090 108.046 108.800 -1.106 0.000 2.369 45 G HA2 0.037 3.997 3.960 0.000 0.000 0.295 45 G HA3 0.037 3.997 3.960 0.000 0.000 0.295 45 G C -1.555 173.045 174.900 -0.499 0.000 1.298 45 G CA -0.918 43.509 45.100 -1.122 0.000 0.940 45 G HN -0.024 nan 8.290 nan 0.000 0.536 46 V N -0.352 119.453 119.914 -0.182 0.000 2.604 46 V HA 0.717 4.837 4.120 0.000 0.000 0.305 46 V C 0.057 176.142 176.094 -0.015 0.000 1.043 46 V CA -0.778 61.506 62.300 -0.026 0.000 0.888 46 V CB 1.715 33.589 31.823 0.086 0.000 0.995 46 V HN 0.892 nan 8.190 nan 0.000 0.429 47 V N 5.473 125.378 119.914 -0.015 0.000 2.459 47 V HA 0.540 4.660 4.120 0.000 0.000 0.295 47 V C -0.615 175.453 176.094 -0.043 0.000 1.029 47 V CA -0.589 61.680 62.300 -0.052 0.000 0.874 47 V CB 1.619 33.420 31.823 -0.036 0.000 0.985 47 V HN 0.561 nan 8.190 nan 0.000 0.438 48 L N 3.774 124.949 121.223 -0.080 0.000 2.346 48 L HA 0.929 5.269 4.340 0.000 0.000 0.276 48 L C 0.379 177.198 176.870 -0.085 0.000 1.006 48 L CA 0.202 55.014 54.840 -0.046 0.000 0.817 48 L CB 1.859 43.928 42.059 0.017 0.000 1.272 48 L HN 0.801 nan 8.230 nan 0.000 0.421 49 G N 2.227 110.994 108.800 -0.055 0.000 2.638 49 G HA2 0.680 4.640 3.960 0.000 0.000 0.302 49 G HA3 0.680 4.640 3.960 0.000 0.000 0.302 49 G C -1.613 173.266 174.900 -0.035 0.000 1.365 49 G CA -0.462 44.605 45.100 -0.054 0.000 0.987 49 G HN 0.664 nan 8.290 nan 0.000 0.495 50 V N -1.038 118.859 119.914 -0.028 0.000 3.078 50 V HA 0.792 4.912 4.120 0.000 0.000 0.311 50 V C -0.554 175.532 176.094 -0.013 0.000 1.138 50 V CA -1.218 61.071 62.300 -0.017 0.000 1.007 50 V CB 2.065 33.883 31.823 -0.009 0.000 1.045 50 V HN 0.849 nan 8.190 nan 0.000 0.432 51 E N 1.670 121.864 120.200 -0.010 0.000 2.081 51 E HA 0.334 4.684 4.350 0.000 0.000 0.281 51 E C 0.296 176.894 176.600 -0.003 0.000 0.986 51 E CA -0.587 55.809 56.400 -0.006 0.000 0.796 51 E CB 1.624 31.320 29.700 -0.007 0.000 1.085 51 E HN 0.718 nan 8.360 nan 0.000 0.398 52 K N 2.782 123.182 120.400 -0.000 0.000 2.001 52 K HA -0.155 4.165 4.320 0.000 0.000 0.214 52 K C 0.229 176.830 176.600 0.002 0.000 1.050 52 K CA 1.422 57.711 56.287 0.002 0.000 0.934 52 K CB -0.165 32.337 32.500 0.004 0.000 0.718 52 K HN 0.669 nan 8.250 nan 0.000 0.443 53 R N -0.630 119.871 120.500 0.001 0.000 2.650 53 R HA -0.174 4.166 4.340 0.000 0.000 0.315 53 R C -1.554 174.747 176.300 0.002 0.000 0.986 53 R CA 0.218 56.319 56.100 0.001 0.000 0.744 53 R CB -1.572 28.728 30.300 0.000 0.000 2.072 53 R HN 0.290 nan 8.270 nan 0.000 0.477 54 A N 3.113 125.934 122.820 0.002 0.000 2.320 54 A HA 0.317 4.637 4.320 0.000 0.000 0.287 54 A C 1.403 178.988 177.584 0.002 0.000 1.181 54 A CA 0.189 52.227 52.037 0.003 0.000 0.831 54 A CB 0.887 19.889 19.000 0.003 0.000 1.102 54 A HN 0.740 nan 8.150 nan 0.000 0.513 55 T N -0.590 113.965 114.554 0.002 0.000 3.284 55 T HA 0.322 4.672 4.350 0.000 0.000 0.252 55 T C 0.470 175.171 174.700 0.002 0.000 1.144 55 T CA 0.637 62.738 62.100 0.002 0.000 1.021 55 T CB -0.540 68.329 68.868 0.002 0.000 0.984 55 T HN 1.232 nan 8.240 nan 0.000 0.545 56 S N 0.489 116.190 115.700 0.002 0.000 2.622 56 S HA 0.415 4.885 4.470 0.000 0.000 0.275 56 S C -2.509 172.092 174.600 0.002 0.000 1.112 56 S CA -0.768 57.433 58.200 0.002 0.000 0.837 56 S CB 1.429 64.630 63.200 0.002 0.000 1.082 56 S HN -0.010 nan 8.310 nan 0.000 0.456 57 P HA 0.149 nan 4.420 nan 0.000 0.224 57 P C 1.407 178.709 177.300 0.003 0.000 1.157 57 P CA 0.560 63.661 63.100 0.002 0.000 0.799 57 P CB 0.024 31.725 31.700 0.002 0.000 0.809 58 L N -0.691 120.533 121.223 0.003 0.000 2.376 58 L HA 0.039 4.379 4.340 0.000 0.000 0.219 58 L C 1.507 178.379 176.870 0.003 0.000 1.133 58 L CA 0.027 54.868 54.840 0.003 0.000 0.816 58 L CB -0.385 41.676 42.059 0.003 0.000 0.933 58 L HN 0.052 nan 8.230 nan 0.000 0.449 59 L N 2.183 123.408 121.223 0.004 0.000 2.418 59 L HA 0.080 4.420 4.340 0.000 0.000 0.274 59 L C 0.164 177.037 176.870 0.005 0.000 1.135 59 L CA 0.403 55.246 54.840 0.004 0.000 0.870 59 L CB 0.442 42.503 42.059 0.004 0.000 1.154 59 L HN 0.237 nan 8.230 nan 0.000 0.462 60 E N 3.524 123.727 120.200 0.006 0.000 1.881 60 E HA -0.049 4.301 4.350 0.000 0.000 0.264 60 E C 1.412 178.016 176.600 0.007 0.000 1.243 60 E CA 0.297 56.701 56.400 0.006 0.000 0.965 60 E CB 0.373 30.077 29.700 0.007 0.000 1.055 60 E HN 0.763 nan 8.360 nan 0.000 0.412 61 S N 2.936 118.640 115.700 0.007 0.000 2.444 61 S HA -0.234 4.236 4.470 0.000 0.000 0.244 61 S C 1.193 175.799 174.600 0.009 0.000 1.025 61 S CA 1.735 59.940 58.200 0.008 0.000 0.995 61 S CB -0.171 63.033 63.200 0.007 0.000 0.781 61 S HN 0.561 nan 8.310 nan 0.000 0.496 62 D N 1.469 121.875 120.400 0.011 0.000 2.339 62 D HA 0.066 4.706 4.640 0.000 0.000 0.217 62 D C 1.451 177.759 176.300 0.014 0.000 1.050 62 D CA 0.659 54.667 54.000 0.013 0.000 0.856 62 D CB -0.503 40.306 40.800 0.014 0.000 0.922 62 D HN 0.611 nan 8.370 nan 0.000 0.518 63 S N -0.160 115.547 115.700 0.012 0.000 2.634 63 S HA 0.167 4.637 4.470 0.000 0.000 0.221 63 S C 0.621 175.228 174.600 0.012 0.000 0.952 63 S CA -0.675 57.532 58.200 0.012 0.000 0.930 63 S CB -0.534 62.672 63.200 0.010 0.000 0.780 63 S HN 0.201 nan 8.310 nan 0.000 0.498 64 I N 2.500 123.077 120.570 0.012 0.000 2.307 64 I HA 0.308 4.478 4.170 0.000 0.000 0.287 64 I C 0.045 176.170 176.117 0.014 0.000 1.054 64 I CA -0.094 61.213 61.300 0.011 0.000 1.218 64 I CB 0.995 39.001 38.000 0.009 0.000 1.398 64 I HN 0.342 nan 8.210 nan 0.000 0.475 65 E N 6.990 127.199 120.200 0.015 0.000 2.028 65 E HA 0.221 4.571 4.350 0.000 0.000 0.266 65 E C -0.016 176.594 176.600 0.017 0.000 0.962 65 E CA -0.236 56.176 56.400 0.021 0.000 0.784 65 E CB 0.650 30.362 29.700 0.021 0.000 1.114 65 E HN 0.471 nan 8.360 nan 0.000 0.414 66 K N 3.817 124.229 120.400 0.020 0.000 2.413 66 K HA 0.322 4.642 4.320 0.000 0.000 0.204 66 K C -0.268 176.348 176.600 0.027 0.000 1.041 66 K CA -0.001 56.295 56.287 0.015 0.000 1.082 66 K CB 0.771 33.277 32.500 0.009 0.000 0.871 66 K HN 0.462 nan 8.250 nan 0.000 0.535 67 I N 1.996 122.598 120.570 0.053 0.000 2.500 67 I HA 0.196 4.366 4.170 0.000 0.000 0.286 67 I C -0.603 175.601 176.117 0.144 0.000 1.063 67 I CA -1.157 60.208 61.300 0.109 0.000 1.062 67 I CB 1.911 39.992 38.000 0.136 0.000 1.223 67 I HN -0.261 nan 8.210 nan 0.000 0.435 68 V N 1.710 121.659 119.914 0.059 0.000 3.046 68 V HA 0.607 4.727 4.120 0.000 0.000 0.316 68 V C -0.461 175.431 176.094 -0.336 0.000 1.104 68 V CA -0.764 61.520 62.300 -0.026 0.000 1.006 68 V CB 2.061 33.849 31.823 -0.059 0.000 1.058 68 V HN 0.792 nan 8.190 nan 0.000 0.440 69 E N 0.970 120.958 120.200 -0.354 0.000 2.197 69 E HA 0.377 4.727 4.350 0.000 0.000 0.281 69 E C -0.200 176.185 176.600 -0.359 0.000 0.995 69 E CA -0.799 55.210 56.400 -0.652 0.000 0.808 69 E CB 1.562 31.104 29.700 -0.264 0.000 1.093 69 E HN 0.663 nan 8.360 nan 0.000 0.394 70 I N 2.552 122.891 120.570 -0.384 0.000 2.512 70 I HA 0.129 4.299 4.170 0.000 0.000 0.247 70 I C 0.827 176.851 176.117 -0.156 0.000 1.094 70 I CA 0.850 62.009 61.300 -0.235 0.000 1.427 70 I CB -0.573 37.279 38.000 -0.246 0.000 1.149 70 I HN 0.589 nan 8.210 nan 0.000 0.438 71 D N -1.368 118.945 120.400 -0.145 0.000 2.752 71 D HA 0.280 4.920 4.640 0.000 0.000 0.313 71 D C 0.845 177.199 176.300 0.090 0.000 1.225 71 D CA -0.554 53.455 54.000 0.015 0.000 0.976 71 D CB 1.553 42.436 40.800 0.138 0.000 1.443 71 D HN -0.265 nan 8.370 nan 0.000 0.515 72 R N -0.744 119.885 120.500 0.216 0.000 2.237 72 R HA -0.100 4.240 4.340 0.000 0.000 0.219 72 R C 0.812 177.299 176.300 0.312 0.000 1.080 72 R CA 1.129 57.363 56.100 0.222 0.000 0.995 72 R CB -0.085 30.304 30.300 0.148 0.000 0.875 72 R HN 0.411 nan 8.270 nan 0.000 0.462 73 H N -2.276 116.842 119.070 0.079 0.000 2.662 73 H HA 0.340 4.896 4.556 0.000 0.000 0.268 73 H C -0.160 175.228 175.328 0.100 0.000 1.152 73 H CA -0.440 55.679 56.048 0.118 0.000 1.072 73 H CB 0.033 29.860 29.762 0.108 0.000 1.660 73 H HN -0.001 nan 8.280 nan 0.000 0.584 74 I N 0.817 121.270 120.570 -0.195 0.000 2.610 74 I HA 0.551 4.721 4.170 0.000 0.000 0.289 74 I C -0.382 175.499 176.117 -0.394 0.000 1.163 74 I CA -0.809 60.321 61.300 -0.284 0.000 1.044 74 I CB 2.503 40.244 38.000 -0.432 0.000 1.251 74 I HN 0.310 nan 8.210 nan 0.000 0.424 75 G N 3.817 112.396 108.800 -0.369 0.000 2.672 75 G HA2 0.747 4.707 3.960 0.000 0.000 0.292 75 G HA3 0.747 4.707 3.960 0.000 0.000 0.292 75 G C -1.355 173.403 174.900 -0.236 0.000 1.375 75 G CA -0.630 44.007 45.100 -0.771 0.000 0.890 75 G HN 0.869 nan 8.290 nan 0.000 0.476 76 C N -1.149 118.043 119.300 -0.179 0.000 3.241 76 C HA 0.981 5.441 4.460 0.000 0.000 0.312 76 C C -0.073 174.928 174.990 0.017 0.000 1.350 76 C CA -0.293 58.703 59.018 -0.038 0.000 1.415 76 C CB 1.130 28.830 27.740 -0.067 0.000 1.770 76 C HN 1.727 nan 8.230 nan 0.000 0.466 77 A N 2.869 125.706 122.820 0.030 0.000 2.365 77 A HA 0.904 5.224 4.320 0.000 0.000 0.318 77 A C -0.483 177.110 177.584 0.015 0.000 1.091 77 A CA -0.571 51.482 52.037 0.027 0.000 0.763 77 A CB 1.218 20.234 19.000 0.025 0.000 1.248 77 A HN 1.558 nan 8.150 nan 0.000 0.442 78 M N 0.657 120.261 119.600 0.007 0.000 2.528 78 M HA 0.808 5.288 4.480 0.000 0.000 0.321 78 M C -0.622 175.682 176.300 0.007 0.000 1.153 78 M CA -0.477 54.826 55.300 0.004 0.000 0.951 78 M CB 2.037 34.629 32.600 -0.013 0.000 1.705 78 M HN 0.518 nan 8.290 nan 0.000 0.451 79 S N 1.205 116.915 115.700 0.017 0.000 2.571 79 S HA 0.917 5.387 4.470 0.000 0.000 0.284 79 S C -0.219 174.396 174.600 0.025 0.000 1.128 79 S CA 0.653 58.863 58.200 0.017 0.000 0.970 79 S CB 1.460 64.669 63.200 0.015 0.000 1.039 79 S HN 1.572 nan 8.310 nan 0.000 0.485 80 G N 3.113 111.925 108.800 0.020 0.000 2.384 80 G HA2 -0.104 3.856 3.960 0.000 0.000 0.200 80 G HA3 -0.104 3.856 3.960 0.000 0.000 0.200 80 G C -1.145 173.767 174.900 0.020 0.000 1.205 80 G CA -0.549 44.566 45.100 0.025 0.000 1.116 80 G HN 0.978 nan 8.290 nan 0.000 0.547 81 L N 2.360 123.599 121.223 0.026 0.000 2.623 81 L HA 0.231 4.571 4.340 0.000 0.000 0.281 81 L C 2.312 179.192 176.870 0.017 0.000 1.150 81 L CA 0.538 55.393 54.840 0.024 0.000 0.965 81 L CB 0.282 42.361 42.059 0.035 0.000 1.303 81 L HN 0.898 nan 8.230 nan 0.000 0.467 82 T N -1.583 112.976 114.554 0.008 0.000 2.985 82 T HA -0.086 4.264 4.350 0.000 0.000 0.266 82 T C 1.826 176.521 174.700 -0.008 0.000 1.076 82 T CA 0.664 62.761 62.100 -0.004 0.000 1.135 82 T CB 0.118 68.984 68.868 -0.003 0.000 0.890 82 T HN 0.593 nan 8.240 nan 0.000 0.480 83 A N 2.109 124.932 122.820 0.005 0.000 2.019 83 A HA -0.102 4.218 4.320 0.000 0.000 0.219 83 A C 2.040 179.630 177.584 0.010 0.000 1.164 83 A CA 1.671 53.713 52.037 0.008 0.000 0.644 83 A CB -0.771 18.239 19.000 0.017 0.000 0.805 83 A HN 0.451 nan 8.150 nan 0.000 0.449 84 D N 0.054 120.466 120.400 0.020 0.000 2.144 84 D HA -0.001 4.639 4.640 0.000 0.000 0.200 84 D C 2.136 178.372 176.300 -0.106 0.000 0.978 84 D CA 1.338 55.363 54.000 0.041 0.000 0.833 84 D CB -0.320 40.549 40.800 0.116 0.000 0.961 84 D HN 0.430 nan 8.370 nan 0.000 0.470 85 A N 0.942 123.690 122.820 -0.120 0.000 2.070 85 A HA -0.173 4.147 4.320 0.000 0.000 0.220 85 A C 2.013 179.506 177.584 -0.153 0.000 1.159 85 A CA 0.871 52.798 52.037 -0.183 0.000 0.656 85 A CB -0.196 18.737 19.000 -0.113 0.000 0.800 85 A HN -0.007 nan 8.150 nan 0.000 0.453 86 R N 0.997 121.445 120.500 -0.086 0.000 2.115 86 R HA -0.170 4.170 4.340 0.000 0.000 0.239 86 R C 2.502 178.768 176.300 -0.057 0.000 1.133 86 R CA 2.056 58.124 56.100 -0.054 0.000 0.935 86 R CB -1.665 28.623 30.300 -0.020 0.000 0.853 86 R HN 0.722 nan 8.270 nan 0.000 0.433 87 S N 0.226 115.896 115.700 -0.050 0.000 2.447 87 S HA -0.067 4.403 4.470 0.000 0.000 0.233 87 S C 2.091 176.657 174.600 -0.057 0.000 1.006 87 S CA 1.053 59.244 58.200 -0.015 0.000 0.957 87 S CB -0.242 62.993 63.200 0.059 0.000 0.773 87 S HN 0.224 nan 8.310 nan 0.000 0.507 88 M N 0.664 120.141 119.600 -0.205 0.000 2.200 88 M HA 0.056 4.536 4.480 0.000 0.000 0.265 88 M C 1.791 178.040 176.300 -0.086 0.000 1.066 88 M CA 1.020 56.185 55.300 -0.226 0.000 1.127 88 M CB -0.437 31.909 32.600 -0.423 0.000 1.379 88 M HN 0.268 nan 8.290 nan 0.000 0.420 89 I N 0.388 120.901 120.570 -0.095 0.000 2.202 89 I HA -0.219 3.951 4.170 0.000 0.000 0.242 89 I C 2.395 178.483 176.117 -0.048 0.000 1.091 89 I CA 1.572 62.826 61.300 -0.076 0.000 1.368 89 I CB -1.427 36.527 38.000 -0.077 0.000 1.058 89 I HN 0.288 nan 8.210 nan 0.000 0.410 90 E N 0.953 121.139 120.200 -0.023 0.000 2.070 90 E HA -0.311 4.039 4.350 0.000 0.000 0.197 90 E C 2.311 178.913 176.600 0.003 0.000 1.004 90 E CA 2.001 58.397 56.400 -0.007 0.000 0.805 90 E CB -0.458 29.251 29.700 0.014 0.000 0.744 90 E HN 0.572 nan 8.360 nan 0.000 0.451 91 H N -0.459 118.583 119.070 -0.048 0.000 2.321 91 H HA 0.001 4.557 4.556 0.000 0.000 0.300 91 H C 1.817 177.111 175.328 -0.056 0.000 1.087 91 H CA 2.446 58.472 56.048 -0.037 0.000 1.319 91 H CB -0.514 29.233 29.762 -0.025 0.000 1.379 91 H HN 0.234 nan 8.280 nan 0.000 0.501 92 A N 0.822 123.611 122.820 -0.051 0.000 1.908 92 A HA -0.203 4.117 4.320 0.000 0.000 0.218 92 A C 2.454 179.939 177.584 -0.165 0.000 1.181 92 A CA 1.840 53.802 52.037 -0.125 0.000 0.627 92 A CB -0.532 18.413 19.000 -0.091 0.000 0.818 92 A HN 0.517 nan 8.150 nan 0.000 0.445 93 R N -1.195 119.228 120.500 -0.129 0.000 2.066 93 R HA -0.067 4.273 4.340 0.000 0.000 0.232 93 R C 2.350 178.579 176.300 -0.118 0.000 1.131 93 R CA 1.782 57.816 56.100 -0.111 0.000 0.955 93 R CB -0.733 29.517 30.300 -0.083 0.000 0.851 93 R HN 0.524 nan 8.270 nan 0.000 0.432 94 T N 0.946 115.417 114.554 -0.138 0.000 2.684 94 T HA -0.167 4.183 4.350 0.000 0.000 0.267 94 T C 1.946 176.537 174.700 -0.182 0.000 1.036 94 T CA 1.491 63.504 62.100 -0.144 0.000 1.148 94 T CB -0.304 68.481 68.868 -0.138 0.000 0.863 94 T HN 0.386 nan 8.240 nan 0.000 0.436 95 A N 1.435 124.092 122.820 -0.272 0.000 1.908 95 A HA 0.076 4.396 4.320 0.000 0.000 0.218 95 A C 2.631 180.143 177.584 -0.120 0.000 1.181 95 A CA 1.999 53.894 52.037 -0.237 0.000 0.627 95 A CB -1.112 17.689 19.000 -0.332 0.000 0.818 95 A HN 0.524 nan 8.150 nan 0.000 0.445 96 A N -0.735 122.017 122.820 -0.113 0.000 1.873 96 A HA 0.037 4.357 4.320 0.000 0.000 0.215 96 A C 2.229 179.812 177.584 -0.000 0.000 1.186 96 A CA 1.753 53.763 52.037 -0.044 0.000 0.616 96 A CB -0.879 18.092 19.000 -0.048 0.000 0.823 96 A HN 0.402 nan 8.150 nan 0.000 0.442 97 V N -0.527 119.360 119.914 -0.044 0.000 2.358 97 V HA -0.188 3.932 4.120 0.000 0.000 0.246 97 V C 2.709 178.740 176.094 -0.106 0.000 1.047 97 V CA 2.371 64.640 62.300 -0.051 0.000 1.035 97 V CB -1.184 30.602 31.823 -0.062 0.000 0.658 97 V HN 0.577 nan 8.190 nan 0.000 0.452 98 T N -0.985 113.469 114.554 -0.167 0.000 2.708 98 T HA -0.257 4.093 4.350 0.000 0.000 0.266 98 T C 1.877 176.355 174.700 -0.370 0.000 1.037 98 T CA 2.128 64.009 62.100 -0.365 0.000 1.146 98 T CB -0.368 68.287 68.868 -0.355 0.000 0.865 98 T HN 0.719 nan 8.240 nan 0.000 0.435 99 H N 1.351 120.321 119.070 -0.168 0.000 2.426 99 H HA -0.041 4.515 4.556 0.000 0.000 0.298 99 H C 2.371 177.757 175.328 0.096 0.000 1.107 99 H CA 1.717 57.784 56.048 0.033 0.000 1.298 99 H CB -0.137 29.632 29.762 0.012 0.000 1.377 99 H HN 0.207 nan 8.280 nan 0.000 0.519 100 N N -0.007 118.749 118.700 0.093 0.000 2.171 100 N HA -0.136 4.604 4.740 0.000 0.000 0.184 100 N C 2.013 177.513 175.510 -0.017 0.000 1.021 100 N CA 1.032 54.124 53.050 0.070 0.000 0.854 100 N CB -0.137 38.382 38.487 0.054 0.000 0.994 100 N HN 0.386 nan 8.380 nan 0.000 0.426 101 L N 0.937 122.095 121.223 -0.109 0.000 2.042 101 L HA -0.155 4.185 4.340 0.000 0.000 0.210 101 L C 1.644 178.529 176.870 0.025 0.000 1.076 101 L CA 1.714 56.498 54.840 -0.092 0.000 0.749 101 L CB -1.071 40.867 42.059 -0.202 0.000 0.893 101 L HN 0.189 nan 8.230 nan 0.000 0.432 102 Y N -2.179 118.031 120.300 -0.149 0.000 2.420 102 Y HA -0.010 4.540 4.550 0.000 0.000 0.292 102 Y C 1.613 177.110 175.900 -0.672 0.000 1.119 102 Y CA 0.386 58.261 58.100 -0.375 0.000 1.229 102 Y CB -0.750 37.462 38.460 -0.412 0.000 1.026 102 Y HN 0.228 nan 8.280 nan 0.000 0.554 103 Y N -0.818 119.420 120.300 -0.104 0.000 2.500 103 Y HA 0.230 4.780 4.550 0.000 0.000 0.246 103 Y C 0.262 176.128 175.900 -0.057 0.000 1.146 103 Y CA -0.760 57.260 58.100 -0.134 0.000 1.230 103 Y CB 0.310 38.578 38.460 -0.320 0.000 1.214 103 Y HN -0.072 nan 8.280 nan 0.000 0.526 104 D N 2.386 122.818 120.400 0.052 0.000 2.735 104 D HA -0.216 4.424 4.640 0.000 0.000 0.235 104 D C -0.307 176.043 176.300 0.084 0.000 1.175 104 D CA 1.651 55.681 54.000 0.050 0.000 0.683 104 D CB -0.659 40.157 40.800 0.026 0.000 1.008 104 D HN 0.742 nan 8.370 nan 0.000 0.416 105 E N -1.251 119.024 120.200 0.126 0.000 2.409 105 E HA 0.406 4.756 4.350 0.000 0.000 0.280 105 E C -1.453 175.255 176.600 0.179 0.000 1.079 105 E CA -1.132 55.349 56.400 0.135 0.000 0.840 105 E CB 0.588 30.390 29.700 0.169 0.000 1.309 105 E HN -0.129 nan 8.360 nan 0.000 0.447 106 D N 1.037 121.476 120.400 0.065 0.000 2.372 106 D HA 0.233 4.873 4.640 0.000 0.000 0.243 106 D C -0.337 175.981 176.300 0.031 0.000 1.121 106 D CA -0.191 53.808 54.000 -0.001 0.000 0.898 106 D CB 1.046 41.696 40.800 -0.249 0.000 1.202 106 D HN 0.456 nan 8.370 nan 0.000 0.428 107 I N 1.668 122.246 120.570 0.013 0.000 2.496 107 I HA 0.014 4.184 4.170 0.000 0.000 0.285 107 I C 0.217 176.257 176.117 -0.129 0.000 1.080 107 I CA -0.205 60.903 61.300 -0.320 0.000 1.404 107 I CB 0.155 37.994 38.000 -0.267 0.000 1.403 107 I HN 0.172 nan 8.210 nan 0.000 0.539 108 N N 5.059 123.618 118.700 -0.236 0.000 2.483 108 N HA 0.025 4.765 4.740 0.000 0.000 0.264 108 N C 1.209 176.612 175.510 -0.178 0.000 1.197 108 N CA -0.406 52.559 53.050 -0.141 0.000 0.927 108 N CB 1.233 39.636 38.487 -0.141 0.000 1.065 108 N HN 0.556 nan 8.380 nan 0.000 0.461 109 V N 2.097 121.935 119.914 -0.126 0.000 2.370 109 V HA -0.295 3.825 4.120 0.000 0.000 0.252 109 V C 2.204 178.051 176.094 -0.411 0.000 1.068 109 V CA 1.749 63.949 62.300 -0.167 0.000 1.061 109 V CB -0.586 31.271 31.823 0.057 0.000 0.656 109 V HN 0.800 nan 8.190 nan 0.000 0.455 110 E N 0.148 120.114 120.200 -0.389 0.000 2.072 110 E HA -0.180 4.170 4.350 0.000 0.000 0.191 110 E C 2.367 178.603 176.600 -0.607 0.000 0.985 110 E CA 1.497 57.466 56.400 -0.719 0.000 0.801 110 E CB -0.047 29.529 29.700 -0.206 0.000 0.750 110 E HN 0.629 nan 8.360 nan 0.000 0.452 111 S N 1.566 117.052 115.700 -0.355 0.000 2.368 111 S HA -0.129 4.341 4.470 0.000 0.000 0.225 111 S C 1.841 176.257 174.600 -0.308 0.000 1.030 111 S CA 0.706 58.738 58.200 -0.280 0.000 0.999 111 S CB -0.294 62.766 63.200 -0.233 0.000 0.844 111 S HN 0.334 nan 8.310 nan 0.000 0.459 112 L N 2.030 123.050 121.223 -0.338 0.000 2.012 112 L HA -0.137 4.203 4.340 0.000 0.000 0.210 112 L C 2.063 178.726 176.870 -0.345 0.000 1.073 112 L CA 2.020 56.683 54.840 -0.295 0.000 0.748 112 L CB -1.941 39.945 42.059 -0.289 0.000 0.891 112 L HN 0.286 nan 8.230 nan 0.000 0.431 113 T N -0.097 114.121 114.554 -0.561 0.000 2.652 113 T HA -0.257 4.093 4.350 0.000 0.000 0.267 113 T C 1.725 176.026 174.700 -0.665 0.000 1.039 113 T CA 1.839 63.503 62.100 -0.727 0.000 1.153 113 T CB -0.226 67.835 68.868 -1.344 0.000 0.863 113 T HN 0.320 nan 8.240 nan 0.000 0.428 114 Q N 1.221 120.589 119.800 -0.720 0.000 2.197 114 Q HA -0.103 4.237 4.340 0.000 0.000 0.207 114 Q C 2.365 178.308 176.000 -0.095 0.000 0.984 114 Q CA 2.008 57.638 55.803 -0.288 0.000 0.869 114 Q CB -0.817 27.863 28.738 -0.098 0.000 0.906 114 Q HN 0.457 nan 8.270 nan 0.000 0.426 115 S N -1.571 114.064 115.700 -0.108 0.000 2.368 115 S HA -0.094 4.376 4.470 0.000 0.000 0.224 115 S C 1.794 176.454 174.600 0.100 0.000 1.029 115 S CA 1.275 59.498 58.200 0.038 0.000 0.988 115 S CB -0.327 62.892 63.200 0.031 0.000 0.838 115 S HN 0.312 nan 8.310 nan 0.000 0.462 116 V N 1.127 121.056 119.914 0.025 0.000 2.358 116 V HA -0.177 3.943 4.120 0.000 0.000 0.246 116 V C 2.625 178.723 176.094 0.008 0.000 1.047 116 V CA 1.741 64.051 62.300 0.017 0.000 1.035 116 V CB -1.106 30.689 31.823 -0.046 0.000 0.658 116 V HN 0.656 nan 8.190 nan 0.000 0.452 117 C N 0.254 119.565 119.300 0.017 0.000 2.419 117 C HA -0.126 4.334 4.460 0.000 0.000 0.283 117 C C 2.343 177.388 174.990 0.092 0.000 1.373 117 C CA 0.661 59.735 59.018 0.093 0.000 1.781 117 C CB -1.158 26.694 27.740 0.188 0.000 1.886 117 C HN 0.578 nan 8.230 nan 0.000 0.520 118 D N 0.789 121.223 120.400 0.057 0.000 2.310 118 D HA -0.023 4.617 4.640 0.000 0.000 0.212 118 D C 1.944 178.258 176.300 0.024 0.000 0.965 118 D CA 0.839 54.864 54.000 0.041 0.000 0.879 118 D CB -0.182 40.641 40.800 0.039 0.000 0.921 118 D HN 0.496 nan 8.370 nan 0.000 0.510 119 L N -0.044 121.194 121.223 0.025 0.000 2.249 119 L HA 0.115 4.455 4.340 0.000 0.000 0.207 119 L C 2.481 179.445 176.870 0.157 0.000 1.090 119 L CA 0.415 55.294 54.840 0.065 0.000 0.802 119 L CB -0.521 41.598 42.059 0.100 0.000 0.947 119 L HN -0.082 nan 8.230 nan 0.000 0.453 120 A N 1.469 124.422 122.820 0.222 0.000 1.883 120 A HA -0.266 4.054 4.320 0.000 0.000 0.222 120 A C 2.069 179.790 177.584 0.228 0.000 1.339 120 A CA 2.063 54.237 52.037 0.228 0.000 0.692 120 A CB -1.098 18.024 19.000 0.203 0.000 0.845 120 A HN 0.414 nan 8.150 nan 0.000 0.467 121 L N -0.656 120.682 121.223 0.191 0.000 2.650 121 L HA 0.016 4.356 4.340 0.000 0.000 0.235 121 L C 0.878 177.655 176.870 -0.155 0.000 1.149 121 L CA -0.067 54.844 54.840 0.119 0.000 0.887 121 L CB -0.327 41.698 42.059 -0.057 0.000 1.021 121 L HN 0.301 nan 8.230 nan 0.000 0.441 122 R N 1.476 121.987 120.500 0.018 0.000 4.559 122 R HA 0.142 4.482 4.340 0.000 0.000 0.177 122 R C -0.679 175.625 176.300 0.006 0.000 1.875 122 R CA 0.082 56.151 56.100 -0.051 0.000 1.509 122 R CB -0.640 29.648 30.300 -0.020 0.000 1.395 122 R HN 0.139 nan 8.270 nan 0.000 0.830 126 R N 1.660 122.135 120.500 -0.041 0.000 2.488 126 R HA 0.141 4.481 4.340 0.000 0.000 0.306 126 R C -0.426 175.856 176.300 -0.030 0.000 1.271 126 R CA -0.307 55.764 56.100 -0.048 0.000 1.022 126 R CB -0.133 30.106 30.300 -0.101 0.000 1.054 126 R HN 0.057 nan 8.270 nan 0.000 0.500 127 L N 4.858 126.074 121.223 -0.012 0.000 2.262 127 L HA 0.502 4.842 4.340 0.000 0.000 0.288 127 L C -0.689 176.182 176.870 0.002 0.000 1.035 127 L CA -0.502 54.337 54.840 -0.001 0.000 0.820 127 L CB 0.919 42.980 42.059 0.003 0.000 1.204 127 L HN 0.826 nan 8.230 nan 0.000 0.424 128 M N 3.165 122.770 119.600 0.008 0.000 2.438 128 M HA 0.054 4.534 4.480 0.000 0.000 0.215 128 M C 0.322 176.635 176.300 0.021 0.000 0.924 128 M CA 0.162 55.456 55.300 -0.011 0.000 0.783 128 M CB 1.402 33.966 32.600 -0.061 0.000 2.350 128 M HN 0.643 nan 8.290 nan 0.000 0.448 129 S N 4.110 119.809 115.700 -0.001 0.000 2.402 129 S HA 0.024 4.494 4.470 0.000 0.000 0.229 129 S C 0.598 175.200 174.600 0.003 0.000 1.021 129 S CA 1.021 59.229 58.200 0.014 0.000 0.974 129 S CB -0.064 63.136 63.200 0.001 0.000 0.800 129 S HN 0.806 nan 8.310 nan 0.000 0.484 130 R N -0.230 120.207 120.500 -0.105 0.000 2.869 130 R HA 0.746 5.086 4.340 0.000 0.000 0.263 130 R C -3.565 172.379 176.300 -0.592 0.000 1.066 130 R CA -2.328 53.613 56.100 -0.265 0.000 0.960 130 R CB 0.074 30.270 30.300 -0.173 0.000 1.221 130 R HN -0.007 nan 8.270 nan 0.000 0.474 131 P HA 0.187 nan 4.420 nan 0.000 0.277 131 P C -0.959 176.053 177.300 -0.479 0.000 1.271 131 P CA -0.431 62.081 63.100 -0.979 0.000 0.795 131 P CB 0.332 31.472 31.700 -0.932 0.000 1.101 132 F N -0.495 119.333 119.950 -0.202 0.000 2.429 132 F HA 0.325 4.852 4.527 0.000 0.000 0.348 132 F C 1.777 177.528 175.800 -0.082 0.000 1.109 132 F CA -0.040 57.899 58.000 -0.102 0.000 1.232 132 F CB 0.445 39.409 39.000 -0.059 0.000 1.157 132 F HN 0.302 nan 8.300 nan 0.000 0.564 133 G N 2.506 111.402 108.800 0.160 0.000 3.814 133 G HA2 0.379 4.339 3.960 0.000 0.000 0.293 133 G HA3 0.379 4.339 3.960 0.000 0.000 0.293 133 G C -1.011 173.935 174.900 0.076 0.000 1.243 133 G CA -0.035 45.114 45.100 0.083 0.000 1.053 133 G HN 0.474 nan 8.290 nan 0.000 0.562 134 V N -0.443 119.523 119.914 0.086 0.000 2.971 134 V HA 0.854 4.974 4.120 0.000 0.000 0.309 134 V C -0.875 175.250 176.094 0.052 0.000 1.130 134 V CA -0.529 61.799 62.300 0.047 0.000 0.964 134 V CB 2.003 33.827 31.823 0.001 0.000 1.029 134 V HN 0.463 nan 8.190 nan 0.000 0.427 135 A N 5.855 128.715 122.820 0.067 0.000 2.299 135 A HA 0.989 5.309 4.320 0.000 0.000 0.332 135 A C -1.247 176.393 177.584 0.093 0.000 1.131 135 A CA -0.736 51.366 52.037 0.108 0.000 0.844 135 A CB 1.397 20.523 19.000 0.209 0.000 1.251 135 A HN 0.925 nan 8.150 nan 0.000 0.486 136 L N 0.200 121.502 121.223 0.132 0.000 2.388 136 L HA 0.525 4.865 4.340 0.000 0.000 0.264 136 L C -1.175 175.800 176.870 0.174 0.000 0.998 136 L CA -0.407 54.493 54.840 0.099 0.000 0.817 136 L CB 2.100 44.175 42.059 0.027 0.000 1.338 136 L HN 0.564 nan 8.230 nan 0.000 0.414 137 L N 3.632 124.921 121.223 0.110 0.000 2.316 137 L HA 0.544 4.884 4.340 0.000 0.000 0.280 137 L C -0.746 176.185 176.870 0.102 0.000 1.006 137 L CA -0.255 54.657 54.840 0.120 0.000 0.836 137 L CB 1.663 43.751 42.059 0.048 0.000 1.221 137 L HN 0.441 nan 8.230 nan 0.000 0.418 138 I N 3.322 123.982 120.570 0.150 0.000 2.354 138 I HA 0.628 4.798 4.170 0.000 0.000 0.292 138 I C 0.068 176.295 176.117 0.182 0.000 0.989 138 I CA -0.314 61.055 61.300 0.114 0.000 1.188 138 I CB 1.807 39.846 38.000 0.064 0.000 1.342 138 I HN 0.597 nan 8.210 nan 0.000 0.457 139 A N 4.603 127.499 122.820 0.126 0.000 2.414 139 A HA 0.981 5.301 4.320 0.000 0.000 0.306 139 A C -0.313 177.361 177.584 0.151 0.000 1.054 139 A CA -0.383 51.749 52.037 0.159 0.000 0.724 139 A CB 1.850 20.940 19.000 0.149 0.000 1.267 139 A HN 0.874 nan 8.150 nan 0.000 0.418 140 G N 0.319 109.236 108.800 0.195 0.000 2.428 140 G HA2 0.539 4.499 3.960 0.000 0.000 0.304 140 G HA3 0.539 4.499 3.960 0.000 0.000 0.304 140 G C -1.825 173.239 174.900 0.275 0.000 1.303 140 G CA -0.401 44.814 45.100 0.190 0.000 0.825 140 G HN 1.243 nan 8.290 nan 0.000 0.484 141 H N 0.274 119.415 119.070 0.118 0.000 2.851 141 H HA 0.674 5.230 4.556 0.000 0.000 0.372 141 H C -1.732 173.635 175.328 0.065 0.000 1.158 141 H CA -0.116 55.930 56.048 -0.003 0.000 1.159 141 H CB 2.626 32.245 29.762 -0.237 0.000 1.757 141 H HN 0.795 nan 8.280 nan 0.000 0.546 142 D N 1.591 121.663 120.400 -0.546 0.000 2.655 142 D HA 0.336 4.976 4.640 0.000 0.000 0.229 142 D C 0.360 176.404 176.300 -0.428 0.000 1.229 142 D CA -0.231 53.631 54.000 -0.230 0.000 0.807 142 D CB 0.949 41.726 40.800 -0.038 0.000 1.514 142 D HN 0.467 nan 8.370 nan 0.000 0.444 143 A N 0.863 123.594 122.820 -0.149 0.000 2.131 143 A HA -0.122 4.198 4.320 0.000 0.000 0.220 143 A C 0.999 178.525 177.584 -0.096 0.000 1.158 143 A CA 1.566 53.550 52.037 -0.089 0.000 0.665 143 A CB -0.735 18.260 19.000 -0.009 0.000 0.795 143 A HN 0.633 nan 8.150 nan 0.000 0.460 144 D N -1.445 118.893 120.400 -0.103 0.000 2.340 144 D HA 0.321 4.961 4.640 0.000 0.000 0.220 144 D C 1.162 177.422 176.300 -0.067 0.000 1.039 144 D CA 0.868 54.829 54.000 -0.064 0.000 0.866 144 D CB 0.381 41.156 40.800 -0.042 0.000 0.913 144 D HN 0.454 nan 8.370 nan 0.000 0.523 145 G N -0.868 107.752 108.800 -0.301 0.000 3.291 145 G HA2 0.278 4.238 3.960 0.000 0.000 0.173 145 G HA3 0.278 4.238 3.960 0.000 0.000 0.173 145 G C -1.177 173.499 174.900 -0.373 0.000 1.099 145 G CA -0.673 44.136 45.100 -0.485 0.000 0.794 145 G HN -0.042 nan 8.290 nan 0.000 0.651 146 Y N 1.256 121.621 120.300 0.108 0.000 2.442 146 Y HA 0.508 5.058 4.550 0.000 0.000 0.330 146 Y C 0.791 176.726 175.900 0.057 0.000 1.129 146 Y CA 0.386 58.575 58.100 0.148 0.000 1.365 146 Y CB 0.855 39.422 38.460 0.178 0.000 1.233 146 Y HN 0.233 nan 8.280 nan 0.000 0.529 147 Q N 2.273 122.199 119.800 0.210 0.000 2.379 147 Q HA 0.605 4.945 4.340 0.000 0.000 0.278 147 Q C -1.928 174.069 176.000 -0.004 0.000 1.068 147 Q CA -1.150 54.669 55.803 0.027 0.000 0.816 147 Q CB 3.013 31.787 28.738 0.061 0.000 1.387 147 Q HN 0.543 nan 8.270 nan 0.000 0.413 148 L N 1.833 122.923 121.223 -0.222 0.000 2.385 148 L HA 0.699 5.039 4.340 0.000 0.000 0.273 148 L C -1.978 174.704 176.870 -0.313 0.000 0.990 148 L CA -0.179 54.596 54.840 -0.108 0.000 0.821 148 L CB 1.202 43.239 42.059 -0.037 0.000 1.279 148 L HN 0.551 nan 8.230 nan 0.000 0.412 149 F N 3.028 123.067 119.950 0.148 0.000 2.576 149 F HA 0.450 4.977 4.527 0.000 0.000 0.313 149 F C -0.418 175.564 175.800 0.303 0.000 1.078 149 F CA -0.547 57.581 58.000 0.214 0.000 0.921 149 F CB 1.764 40.800 39.000 0.060 0.000 1.232 149 F HN 0.503 nan 8.300 nan 0.000 0.459 150 H N 1.666 121.040 119.070 0.507 0.000 2.587 150 H HA 0.776 5.332 4.556 0.000 0.000 0.325 150 H C -1.473 174.088 175.328 0.389 0.000 1.012 150 H CA -0.820 55.459 56.048 0.385 0.000 1.213 150 H CB 1.163 31.204 29.762 0.464 0.000 1.431 150 H HN 0.799 nan 8.280 nan 0.000 0.492 151 A N 5.414 128.354 122.820 0.200 0.000 2.303 151 A HA 0.381 4.701 4.320 0.000 0.000 0.320 151 A C -0.567 176.998 177.584 -0.032 0.000 1.192 151 A CA -0.733 51.357 52.037 0.089 0.000 0.821 151 A CB 1.056 20.096 19.000 0.066 0.000 1.188 151 A HN 0.859 nan 8.150 nan 0.000 0.492 152 E N 2.524 122.695 120.200 -0.049 0.000 2.299 152 E HA 0.346 4.696 4.350 0.000 0.000 0.260 152 E C -2.100 174.539 176.600 0.065 0.000 0.944 152 E CA -1.959 54.425 56.400 -0.028 0.000 0.815 152 E CB 1.301 30.953 29.700 -0.081 0.000 1.252 152 E HN 0.315 nan 8.360 nan 0.000 0.418 153 P HA -0.145 nan 4.420 nan 0.000 0.231 153 P C 1.106 178.459 177.300 0.088 0.000 1.158 153 P CA 1.009 64.176 63.100 0.112 0.000 0.763 153 P CB 0.130 31.872 31.700 0.069 0.000 0.805 154 S N -1.650 114.095 115.700 0.075 0.000 2.406 154 S HA 0.097 4.567 4.470 0.000 0.000 0.228 154 S C 1.811 176.466 174.600 0.092 0.000 1.020 154 S CA 1.076 59.321 58.200 0.075 0.000 0.965 154 S CB -1.196 62.037 63.200 0.055 0.000 0.798 154 S HN 0.263 nan 8.310 nan 0.000 0.488 155 G N 0.707 109.566 108.800 0.097 0.000 2.192 155 G HA2 -0.135 3.825 3.960 0.000 0.000 0.193 155 G HA3 -0.135 3.825 3.960 0.000 0.000 0.193 155 G C 0.177 175.131 174.900 0.090 0.000 0.999 155 G CA 0.159 45.321 45.100 0.104 0.000 0.659 155 G HN 1.205 nan 8.290 nan 0.000 0.503 156 T N -0.892 113.698 114.554 0.061 0.000 2.952 156 T HA 0.879 5.229 4.350 0.000 0.000 0.286 156 T C -0.375 174.371 174.700 0.077 0.000 1.024 156 T CA -0.287 61.800 62.100 -0.023 0.000 1.029 156 T CB 2.345 71.164 68.868 -0.081 0.000 1.094 156 T HN 1.577 nan 8.240 nan 0.000 0.515 157 F N -1.016 118.887 119.950 -0.078 0.000 2.641 157 F HA 0.793 5.320 4.527 0.000 0.000 0.308 157 F C -2.150 173.627 175.800 -0.039 0.000 1.105 157 F CA -1.766 56.244 58.000 0.018 0.000 0.964 157 F CB 0.942 39.968 39.000 0.043 0.000 1.294 157 F HN 0.641 nan 8.300 nan 0.000 0.442 158 Y N 0.982 121.484 120.300 0.337 0.000 2.602 158 Y HA 0.653 5.203 4.550 0.000 0.000 0.342 158 Y C -0.374 175.645 175.900 0.198 0.000 1.029 158 Y CA -1.085 57.080 58.100 0.108 0.000 1.080 158 Y CB 2.150 40.520 38.460 -0.150 0.000 1.284 158 Y HN 0.799 nan 8.280 nan 0.000 0.485 159 R N 1.477 122.018 120.500 0.069 0.000 2.460 159 R HA 0.522 4.862 4.340 0.000 0.000 0.303 159 R C -2.050 174.053 176.300 -0.328 0.000 0.968 159 R CA -0.421 55.553 56.100 -0.210 0.000 0.889 159 R CB 0.786 30.898 30.300 -0.313 0.000 1.123 159 R HN 0.732 nan 8.270 nan 0.000 0.455 160 Y N 1.415 121.611 120.300 -0.172 0.000 2.536 160 Y HA 0.271 4.821 4.550 0.000 0.000 0.347 160 Y C 0.733 176.447 175.900 -0.311 0.000 1.000 160 Y CA -0.717 57.261 58.100 -0.204 0.000 1.051 160 Y CB 2.394 40.758 38.460 -0.161 0.000 1.259 160 Y HN 0.663 nan 8.280 nan 0.000 0.468 161 N N 0.751 119.265 118.700 -0.310 0.000 2.395 161 N HA 0.333 5.073 4.740 0.000 0.000 0.175 161 N C -0.593 174.552 175.510 -0.607 0.000 1.029 161 N CA 0.530 53.183 53.050 -0.662 0.000 0.897 161 N CB 0.426 37.976 38.487 -1.562 0.000 0.991 161 N HN 0.568 nan 8.380 nan 0.000 0.441 162 A N 0.523 123.095 122.820 -0.413 0.000 2.577 162 A HA 0.663 4.983 4.320 0.000 0.000 0.297 162 A C -1.487 175.961 177.584 -0.227 0.000 1.060 162 A CA -0.550 51.339 52.037 -0.248 0.000 0.697 162 A CB 1.660 20.528 19.000 -0.219 0.000 1.281 162 A HN 0.018 nan 8.150 nan 0.000 0.402 163 K N 0.619 120.861 120.400 -0.263 0.000 2.572 163 K HA 0.775 5.095 4.320 0.000 0.000 0.263 163 K C -1.424 174.968 176.600 -0.345 0.000 0.932 163 K CA 0.483 56.482 56.287 -0.480 0.000 0.838 163 K CB 1.965 33.945 32.500 -0.867 0.000 1.366 163 K HN 1.849 nan 8.250 nan 0.000 0.425 164 A N 4.339 126.952 122.820 -0.345 0.000 2.371 164 A HA 0.843 5.163 4.320 0.000 0.000 0.311 164 A C -0.906 176.519 177.584 -0.265 0.000 1.068 164 A CA -0.790 51.106 52.037 -0.235 0.000 0.744 164 A CB 0.382 19.291 19.000 -0.151 0.000 1.239 164 A HN 0.800 nan 8.150 nan 0.000 0.435 165 I N -0.709 119.738 120.570 -0.205 0.000 2.828 165 I HA 0.977 5.147 4.170 0.000 0.000 0.302 165 I C 0.191 176.261 176.117 -0.077 0.000 1.101 165 I CA -0.365 60.838 61.300 -0.162 0.000 1.031 165 I CB 2.273 40.170 38.000 -0.171 0.000 1.231 165 I HN 1.639 nan 8.210 nan 0.000 0.427 166 G N 3.069 111.844 108.800 -0.041 0.000 2.373 166 G HA2 -0.096 3.864 3.960 0.000 0.000 0.634 166 G HA3 -0.096 3.864 3.960 0.000 0.000 0.634 166 G C 0.287 175.177 174.900 -0.017 0.000 1.267 166 G CA -0.059 45.029 45.100 -0.020 0.000 1.008 166 G HN 1.326 nan 8.290 nan 0.000 0.497 167 S N -1.068 114.625 115.700 -0.011 0.000 2.387 167 S HA 0.042 4.512 4.470 0.000 0.000 0.230 167 S C 2.254 176.846 174.600 -0.013 0.000 1.035 167 S CA 2.345 60.540 58.200 -0.008 0.000 1.014 167 S CB -0.415 62.782 63.200 -0.005 0.000 0.836 167 S HN 2.172 nan 8.310 nan 0.000 0.466 168 G N 0.976 109.764 108.800 -0.020 0.000 3.088 168 G HA2 0.231 4.191 3.960 0.000 0.000 0.217 168 G HA3 0.231 4.191 3.960 0.000 0.000 0.217 168 G C 1.355 176.235 174.900 -0.033 0.000 1.159 168 G CA 0.479 45.566 45.100 -0.022 0.000 0.760 168 G HN 0.667 nan 8.290 nan 0.000 0.550 169 S N 2.466 118.140 115.700 -0.044 0.000 2.389 169 S HA -0.313 4.157 4.470 0.000 0.000 0.229 169 S C 2.187 176.752 174.600 -0.059 0.000 1.048 169 S CA 1.975 60.135 58.200 -0.066 0.000 1.117 169 S CB -0.625 62.527 63.200 -0.080 0.000 1.020 169 S HN 0.514 nan 8.310 nan 0.000 0.430 170 E N 2.677 122.853 120.200 -0.040 0.000 2.108 170 E HA -0.191 4.159 4.350 0.000 0.000 0.203 170 E C 2.155 178.739 176.600 -0.027 0.000 1.022 170 E CA 1.992 58.373 56.400 -0.030 0.000 0.823 170 E CB -1.636 28.054 29.700 -0.015 0.000 0.744 170 E HN 0.643 nan 8.360 nan 0.000 0.456 171 G N 1.082 109.868 108.800 -0.023 0.000 2.395 171 G HA2 0.008 3.968 3.960 0.000 0.000 0.214 171 G HA3 0.008 3.968 3.960 0.000 0.000 0.214 171 G C 1.887 176.774 174.900 -0.021 0.000 1.177 171 G CA 1.604 46.694 45.100 -0.017 0.000 0.794 171 G HN 0.541 nan 8.290 nan 0.000 0.532 172 A N 0.282 123.084 122.820 -0.030 0.000 1.940 172 A HA -0.142 4.178 4.320 0.000 0.000 0.219 172 A C 2.306 179.865 177.584 -0.041 0.000 1.176 172 A CA 2.364 54.381 52.037 -0.033 0.000 0.631 172 A CB -0.448 18.526 19.000 -0.043 0.000 0.814 172 A HN 0.402 nan 8.150 nan 0.000 0.446 173 Q N -0.168 119.596 119.800 -0.060 0.000 2.124 173 Q HA -0.025 4.315 4.340 0.000 0.000 0.202 173 Q C 2.057 178.036 176.000 -0.035 0.000 0.977 173 Q CA 2.046 57.804 55.803 -0.074 0.000 0.850 173 Q CB -0.656 28.022 28.738 -0.100 0.000 0.901 173 Q HN 0.571 nan 8.270 nan 0.000 0.429 174 A N -0.031 122.776 122.820 -0.022 0.000 1.902 174 A HA -0.219 4.101 4.320 0.000 0.000 0.217 174 A C 2.037 179.625 177.584 0.007 0.000 1.181 174 A CA 1.789 53.823 52.037 -0.005 0.000 0.623 174 A CB -0.730 18.268 19.000 -0.004 0.000 0.818 174 A HN 0.485 nan 8.150 nan 0.000 0.443 175 E N 0.216 120.419 120.200 0.004 0.000 2.038 175 E HA -0.167 4.183 4.350 0.000 0.000 0.195 175 E C 1.859 178.480 176.600 0.035 0.000 1.000 175 E CA 1.538 57.947 56.400 0.015 0.000 0.803 175 E CB -0.427 29.277 29.700 0.007 0.000 0.750 175 E HN 0.579 nan 8.360 nan 0.000 0.448 176 L N 0.100 121.342 121.223 0.033 0.000 2.043 176 L HA -0.210 4.130 4.340 0.000 0.000 0.212 176 L C 2.459 179.394 176.870 0.108 0.000 1.075 176 L CA 0.584 55.468 54.840 0.072 0.000 0.752 176 L CB -0.581 41.492 42.059 0.023 0.000 0.891 176 L HN 0.300 nan 8.230 nan 0.000 0.432 177 L N 0.243 121.504 121.223 0.063 0.000 2.089 177 L HA -0.257 4.083 4.340 0.000 0.000 0.213 177 L C 2.296 179.227 176.870 0.101 0.000 1.079 177 L CA 1.944 56.829 54.840 0.074 0.000 0.758 177 L CB -1.179 40.904 42.059 0.040 0.000 0.891 177 L HN 0.476 nan 8.230 nan 0.000 0.433 178 N N -0.968 117.780 118.700 0.080 0.000 2.278 178 N HA -0.086 4.654 4.740 0.000 0.000 0.181 178 N C 1.590 177.145 175.510 0.076 0.000 1.023 178 N CA 0.589 53.680 53.050 0.068 0.000 0.862 178 N CB -0.076 38.435 38.487 0.040 0.000 1.003 178 N HN 0.297 nan 8.380 nan 0.000 0.431 179 E N 0.597 120.844 120.200 0.079 0.000 2.085 179 E HA -0.150 4.200 4.350 0.000 0.000 0.194 179 E C 0.795 177.439 176.600 0.074 0.000 0.994 179 E CA 0.457 56.895 56.400 0.063 0.000 0.801 179 E CB -0.331 29.407 29.700 0.062 0.000 0.743 179 E HN 0.351 nan 8.360 nan 0.000 0.453 185 T N -1.425 113.078 114.554 -0.084 0.000 2.936 185 T HA 0.428 4.778 4.350 0.000 0.000 0.282 185 T C 0.656 175.330 174.700 -0.043 0.000 1.003 185 T CA -0.657 61.410 62.100 -0.055 0.000 1.005 185 T CB 1.589 70.430 68.868 -0.044 0.000 1.097 185 T HN 0.476 nan 8.240 nan 0.000 0.532 186 L N 0.965 122.165 121.223 -0.038 0.000 2.012 186 L HA 0.033 4.373 4.340 0.000 0.000 0.210 186 L C 2.673 179.544 176.870 0.001 0.000 1.073 186 L CA 1.842 56.667 54.840 -0.025 0.000 0.748 186 L CB -0.786 41.257 42.059 -0.027 0.000 0.891 186 L HN 0.719 nan 8.230 nan 0.000 0.431 187 K N -0.340 120.057 120.400 -0.005 0.000 2.032 187 K HA -0.228 4.092 4.320 0.000 0.000 0.209 187 K C 1.997 178.597 176.600 -0.000 0.000 1.048 187 K CA 2.064 58.351 56.287 0.000 0.000 0.927 187 K CB -0.223 32.268 32.500 -0.015 0.000 0.712 187 K HN 0.526 nan 8.250 nan 0.000 0.441 188 E N 0.159 120.350 120.200 -0.016 0.000 2.049 188 E HA -0.221 4.129 4.350 0.000 0.000 0.198 188 E C 2.003 178.599 176.600 -0.005 0.000 1.007 188 E CA 1.345 57.732 56.400 -0.021 0.000 0.809 188 E CB -0.172 29.500 29.700 -0.046 0.000 0.749 188 E HN 0.332 nan 8.360 nan 0.000 0.450 189 A N 1.278 124.098 122.820 0.001 0.000 1.940 189 A HA -0.266 4.054 4.320 0.000 0.000 0.219 189 A C 1.914 179.517 177.584 0.032 0.000 1.176 189 A CA 1.688 53.742 52.037 0.027 0.000 0.631 189 A CB -0.469 18.555 19.000 0.039 0.000 0.814 189 A HN 0.213 nan 8.150 nan 0.000 0.446 190 E N -0.382 119.842 120.200 0.039 0.000 2.031 190 E HA -0.172 4.178 4.350 0.000 0.000 0.193 190 E C 1.867 178.493 176.600 0.045 0.000 0.994 190 E CA 1.183 57.621 56.400 0.063 0.000 0.800 190 E CB -0.227 29.539 29.700 0.110 0.000 0.752 190 E HN 0.408 nan 8.360 nan 0.000 0.447 191 L N 0.547 121.788 121.223 0.030 0.000 2.046 191 L HA -0.143 4.197 4.340 0.000 0.000 0.208 191 L C 2.455 179.335 176.870 0.016 0.000 1.077 191 L CA 1.150 56.001 54.840 0.019 0.000 0.747 191 L CB -1.240 40.823 42.059 0.007 0.000 0.896 191 L HN 0.236 nan 8.230 nan 0.000 0.432 192 L N -0.433 120.800 121.223 0.016 0.000 2.012 192 L HA -0.172 4.168 4.340 0.000 0.000 0.210 192 L C 2.519 179.401 176.870 0.019 0.000 1.073 192 L CA 1.599 56.450 54.840 0.019 0.000 0.748 192 L CB -0.689 41.387 42.059 0.028 0.000 0.891 192 L HN -0.011 nan 8.230 nan 0.000 0.431 193 V N -0.733 119.193 119.914 0.020 0.000 2.295 193 V HA -0.275 3.845 4.120 0.000 0.000 0.246 193 V C 2.535 178.631 176.094 0.004 0.000 1.049 193 V CA 1.618 63.923 62.300 0.008 0.000 1.024 193 V CB -0.691 31.133 31.823 0.001 0.000 0.648 193 V HN 0.410 nan 8.190 nan 0.000 0.447 194 L N 0.218 121.448 121.223 0.011 0.000 2.083 194 L HA -0.167 4.173 4.340 0.000 0.000 0.209 194 L C 2.403 179.277 176.870 0.007 0.000 1.083 194 L CA 1.992 56.839 54.840 0.012 0.000 0.752 194 L CB -0.986 41.086 42.059 0.022 0.000 0.899 194 L HN 0.358 nan 8.230 nan 0.000 0.433 195 K N -0.364 120.040 120.400 0.007 0.000 2.025 195 K HA -0.129 4.191 4.320 0.000 0.000 0.207 195 K C 2.029 178.630 176.600 0.002 0.000 1.049 195 K CA 1.432 57.721 56.287 0.004 0.000 0.933 195 K CB -0.096 32.407 32.500 0.005 0.000 0.714 195 K HN 0.313 nan 8.250 nan 0.000 0.438 196 I N 1.505 122.076 120.570 0.001 0.000 2.286 196 I HA -0.268 3.902 4.170 0.000 0.000 0.248 196 I C 2.355 178.468 176.117 -0.008 0.000 1.115 196 I CA 1.014 62.312 61.300 -0.004 0.000 1.392 196 I CB -0.475 37.521 38.000 -0.006 0.000 1.065 196 I HN 0.223 nan 8.210 nan 0.000 0.418 197 L N 0.901 122.120 121.223 -0.008 0.000 2.083 197 L HA -0.216 4.124 4.340 0.000 0.000 0.209 197 L C 2.728 179.595 176.870 -0.006 0.000 1.083 197 L CA 1.439 56.273 54.840 -0.009 0.000 0.752 197 L CB -0.496 41.558 42.059 -0.008 0.000 0.899 197 L HN 0.261 nan 8.230 nan 0.000 0.433 198 K N -0.073 120.325 120.400 -0.003 0.000 2.057 198 K HA -0.213 4.107 4.320 0.000 0.000 0.207 198 K C 2.094 178.693 176.600 -0.003 0.000 1.049 198 K CA 1.383 57.669 56.287 -0.002 0.000 0.931 198 K CB 0.052 32.552 32.500 0.000 0.000 0.714 198 K HN 0.369 nan 8.250 nan 0.000 0.440 199 Q N 0.149 119.947 119.800 -0.003 0.000 2.020 199 Q HA -0.137 4.203 4.340 0.000 0.000 0.202 199 Q C 2.160 178.156 176.000 -0.005 0.000 0.982 199 Q CA 1.949 57.750 55.803 -0.004 0.000 0.838 199 Q CB -0.163 28.573 28.738 -0.004 0.000 0.899 199 Q HN 0.373 nan 8.270 nan 0.000 0.423 200 V N -2.110 117.800 119.914 -0.008 0.000 3.041 200 V HA 0.033 4.153 4.120 0.000 0.000 0.260 200 V C 1.078 177.167 176.094 -0.008 0.000 1.105 200 V CA 0.473 62.767 62.300 -0.009 0.000 1.125 200 V CB -0.472 31.343 31.823 -0.014 0.000 0.730 200 V HN 0.172 nan 8.190 nan 0.000 0.479 201 M N 1.665 121.261 119.600 -0.007 0.000 2.200 201 M HA 0.270 4.750 4.480 0.000 0.000 0.355 201 M C 0.600 176.898 176.300 -0.004 0.000 1.283 201 M CA 0.129 55.426 55.300 -0.005 0.000 1.124 201 M CB 0.606 33.204 32.600 -0.004 0.000 1.625 201 M HN 0.301 nan 8.290 nan 0.000 0.463 206 K N 1.583 121.983 120.400 -0.000 0.000 2.349 206 K HA 0.283 4.603 4.320 0.000 0.000 0.289 206 K C 0.101 176.701 176.600 0.001 0.000 1.064 206 K CA -0.347 55.940 56.287 0.000 0.000 0.947 206 K CB 0.371 32.871 32.500 0.000 0.000 1.007 206 K HN 0.540 nan 8.250 nan 0.000 0.478 207 L N 5.881 127.104 121.223 0.001 0.000 2.513 207 L HA 0.012 4.352 4.340 0.000 0.000 0.272 207 L C -0.456 176.416 176.870 0.004 0.000 1.187 207 L CA 0.655 55.496 54.840 0.002 0.000 0.895 207 L CB 0.180 42.240 42.059 0.003 0.000 1.147 207 L HN 0.826 nan 8.230 nan 0.000 0.483 208 D N 3.938 124.341 120.400 0.005 0.000 2.626 208 D HA 0.101 4.741 4.640 0.000 0.000 0.278 208 D C -1.058 175.248 176.300 0.010 0.000 1.211 208 D CA -0.672 53.332 54.000 0.006 0.000 0.903 208 D CB 0.908 41.710 40.800 0.005 0.000 1.408 208 D HN 0.510 nan 8.370 nan 0.000 0.454 209 E N 1.079 121.286 120.200 0.011 0.000 1.774 209 E HA 0.391 4.741 4.350 0.000 0.000 0.265 209 E C 0.403 177.012 176.600 0.014 0.000 1.207 209 E CA -0.009 56.401 56.400 0.016 0.000 1.054 209 E CB -1.089 28.621 29.700 0.017 0.000 1.074 209 E HN 0.830 nan 8.360 nan 0.000 0.433 210 A N 2.459 125.282 122.820 0.005 0.000 5.197 210 A HA -0.223 4.097 4.320 0.000 0.000 0.455 210 A C -0.068 177.518 177.584 0.004 0.000 1.860 210 A CA 1.230 53.269 52.037 0.003 0.000 1.705 210 A CB -0.697 18.305 19.000 0.004 0.000 1.857 210 A HN 0.888 nan 8.150 nan 0.000 0.554 211 Q N -0.505 119.291 119.800 -0.005 0.000 2.403 211 Q HA 0.686 5.026 4.340 0.000 0.000 0.267 211 Q C -1.554 174.412 176.000 -0.056 0.000 0.991 211 Q CA -0.760 55.035 55.803 -0.013 0.000 0.906 211 Q CB 1.183 29.915 28.738 -0.011 0.000 1.422 211 Q HN 0.950 nan 8.270 nan 0.000 0.400 212 L N 1.568 122.734 121.223 -0.095 0.000 2.298 212 L HA 0.855 5.195 4.340 0.000 0.000 0.268 212 L C -0.390 176.132 176.870 -0.579 0.000 1.010 212 L CA -0.713 53.960 54.840 -0.279 0.000 0.812 212 L CB 2.118 44.044 42.059 -0.223 0.000 1.331 212 L HN 0.971 nan 8.230 nan 0.000 0.450 213 S N -0.767 114.393 115.700 -0.900 0.000 2.688 213 S HA 0.577 5.047 4.470 0.000 0.000 0.269 213 S C -1.098 173.081 174.600 -0.702 0.000 1.060 213 S CA -0.803 56.824 58.200 -0.956 0.000 0.844 213 S CB 0.961 63.799 63.200 -0.602 0.000 1.095 213 S HN 1.104 nan 8.310 nan 0.000 0.466 214 C N 0.090 119.076 119.300 -0.524 0.000 3.295 214 C HA 0.921 5.381 4.460 0.000 0.000 0.341 214 C C -1.664 173.276 174.990 -0.084 0.000 1.418 214 C CA -0.637 58.255 59.018 -0.210 0.000 1.240 214 C CB 0.204 27.887 27.740 -0.095 0.000 1.562 214 C HN 1.673 nan 8.230 nan 0.000 0.457 215 I N 2.244 122.859 120.570 0.076 0.000 2.478 215 I HA 0.753 4.923 4.170 0.000 0.000 0.287 215 I C -0.105 176.156 176.117 0.240 0.000 1.042 215 I CA 0.027 61.453 61.300 0.211 0.000 1.067 215 I CB 2.017 40.215 38.000 0.331 0.000 1.233 215 I HN 1.188 nan 8.210 nan 0.000 0.431 216 T N 2.566 117.263 114.554 0.239 0.000 2.893 216 T HA 0.389 4.739 4.350 0.000 0.000 0.291 216 T C 0.666 175.487 174.700 0.201 0.000 1.028 216 T CA -0.819 61.448 62.100 0.277 0.000 0.995 216 T CB 1.849 70.794 68.868 0.127 0.000 1.051 216 T HN 0.745 nan 8.240 nan 0.000 0.470 217 K N 0.612 121.065 120.400 0.088 0.000 2.211 217 K HA -0.184 4.136 4.320 0.000 0.000 0.204 217 K C 2.016 178.564 176.600 -0.085 0.000 1.047 217 K CA 1.401 57.515 56.287 -0.289 0.000 0.935 217 K CB 0.000 32.108 32.500 -0.653 0.000 0.728 217 K HN 0.765 nan 8.250 nan 0.000 0.452 218 Q N 0.104 119.904 119.800 -0.001 0.000 2.062 218 Q HA -0.115 4.225 4.340 0.000 0.000 0.196 218 Q C 0.303 176.321 176.000 0.030 0.000 0.967 218 Q CA 1.913 57.723 55.803 0.012 0.000 0.832 218 Q CB 0.338 29.088 28.738 0.022 0.000 0.899 218 Q HN 0.364 nan 8.270 nan 0.000 0.442 219 D N -0.918 119.512 120.400 0.051 0.000 2.433 219 D HA 0.251 4.891 4.640 0.000 0.000 0.211 219 D C 0.386 176.739 176.300 0.088 0.000 1.114 219 D CA 0.569 54.604 54.000 0.058 0.000 0.837 219 D CB 1.010 41.838 40.800 0.047 0.000 0.984 219 D HN 0.458 nan 8.370 nan 0.000 0.505 220 G N 1.475 110.344 108.800 0.116 0.000 2.569 220 G HA2 -0.312 3.648 3.960 0.000 0.000 0.259 220 G HA3 -0.312 3.648 3.960 0.000 0.000 0.259 220 G C -0.380 174.647 174.900 0.211 0.000 1.263 220 G CA -0.491 44.718 45.100 0.182 0.000 0.928 220 G HN 0.286 nan 8.290 nan 0.000 0.572 221 F N 2.560 122.566 119.950 0.094 0.000 2.444 221 F HA 0.636 5.163 4.527 0.000 0.000 0.360 221 F C 0.402 176.238 175.800 0.060 0.000 1.106 221 F CA -0.239 57.803 58.000 0.069 0.000 1.170 221 F CB 0.563 39.594 39.000 0.052 0.000 1.113 221 F HN 0.336 nan 8.300 nan 0.000 0.521 222 K N 7.929 128.015 120.400 -0.523 0.000 2.422 222 K HA 0.472 4.792 4.320 0.000 0.000 0.251 222 K C -1.052 175.211 176.600 -0.562 0.000 0.933 222 K CA -0.616 55.452 56.287 -0.365 0.000 0.798 222 K CB 2.623 35.082 32.500 -0.068 0.000 1.238 222 K HN 0.631 nan 8.250 nan 0.000 0.428 223 I N 3.147 123.513 120.570 -0.341 0.000 2.339 223 I HA 0.260 4.430 4.170 0.000 0.000 0.290 223 I C 0.028 176.153 176.117 0.013 0.000 0.994 223 I CA -0.903 60.241 61.300 -0.261 0.000 1.191 223 I CB 0.638 38.549 38.000 -0.148 0.000 1.343 223 I HN 0.394 nan 8.210 nan 0.000 0.458 224 Y N 5.241 125.466 120.300 -0.124 0.000 2.721 224 Y HA -0.059 4.491 4.550 0.000 0.000 0.329 224 Y C 1.006 176.875 175.900 -0.051 0.000 1.211 224 Y CA -1.033 57.021 58.100 -0.078 0.000 1.512 224 Y CB 0.315 38.735 38.460 -0.066 0.000 1.249 224 Y HN 0.573 nan 8.280 nan 0.000 0.549 225 D N 2.500 122.966 120.400 0.109 0.000 2.344 225 D HA -0.029 4.611 4.640 0.000 0.000 0.244 225 D C 0.232 176.560 176.300 0.048 0.000 1.134 225 D CA -0.353 53.679 54.000 0.055 0.000 0.930 225 D CB 0.715 41.530 40.800 0.025 0.000 1.175 225 D HN 0.639 nan 8.370 nan 0.000 0.437 226 N N 0.465 119.185 118.700 0.034 0.000 2.089 226 N HA -0.273 4.467 4.740 0.000 0.000 0.198 226 N C 1.147 176.666 175.510 0.015 0.000 1.017 226 N CA 1.785 54.850 53.050 0.026 0.000 0.880 226 N CB -0.064 38.433 38.487 0.017 0.000 1.042 226 N HN 0.494 nan 8.380 nan 0.000 0.446 227 E N 1.073 121.274 120.200 0.002 0.000 2.033 227 E HA -0.199 4.151 4.350 0.000 0.000 0.199 227 E C 1.835 178.419 176.600 -0.026 0.000 1.011 227 E CA 1.142 57.535 56.400 -0.012 0.000 0.815 227 E CB -0.192 29.497 29.700 -0.018 0.000 0.755 227 E HN 0.289 nan 8.360 nan 0.000 0.451 228 K N -0.113 120.259 120.400 -0.046 0.000 2.074 228 K HA -0.195 4.125 4.320 0.000 0.000 0.209 228 K C 2.020 178.577 176.600 -0.072 0.000 1.048 228 K CA 1.886 58.111 56.287 -0.104 0.000 0.926 228 K CB -0.203 32.175 32.500 -0.203 0.000 0.713 228 K HN 0.114 nan 8.250 nan 0.000 0.444 229 T N 0.476 115.035 114.554 0.008 0.000 2.701 229 T HA -0.077 4.273 4.350 0.000 0.000 0.263 229 T C 1.838 176.553 174.700 0.024 0.000 1.040 229 T CA 1.256 63.392 62.100 0.060 0.000 1.147 229 T CB -0.406 68.520 68.868 0.096 0.000 0.865 229 T HN 0.438 nan 8.240 nan 0.000 0.426 230 A N 1.860 124.688 122.820 0.013 0.000 1.915 230 A HA -0.288 4.032 4.320 0.000 0.000 0.220 230 A C 2.140 179.722 177.584 -0.003 0.000 1.198 230 A CA 2.283 54.323 52.037 0.005 0.000 0.647 230 A CB -0.763 18.237 19.000 0.000 0.000 0.825 230 A HN 0.670 nan 8.150 nan 0.000 0.456 231 E N -0.358 119.833 120.200 -0.015 0.000 2.031 231 E HA -0.155 4.195 4.350 0.000 0.000 0.193 231 E C 2.008 178.597 176.600 -0.018 0.000 0.994 231 E CA 1.196 57.583 56.400 -0.022 0.000 0.800 231 E CB -0.370 29.307 29.700 -0.038 0.000 0.752 231 E HN 0.625 nan 8.360 nan 0.000 0.447 232 L N 1.144 122.357 121.223 -0.017 0.000 2.081 232 L HA -0.151 4.189 4.340 0.000 0.000 0.212 232 L C 1.684 178.557 176.870 0.005 0.000 1.080 232 L CA 0.576 55.413 54.840 -0.005 0.000 0.754 232 L CB -0.335 41.734 42.059 0.017 0.000 0.893 232 L HN 0.126 nan 8.230 nan 0.000 0.433 236 E N 1.417 121.612 120.200 -0.009 0.000 2.267 236 E HA -0.167 4.183 4.350 0.000 0.000 0.197 236 E C 1.727 178.322 176.600 -0.007 0.000 0.998 236 E CA 1.124 57.518 56.400 -0.010 0.000 0.830 236 E CB 0.156 29.847 29.700 -0.014 0.000 0.751 236 E HN 0.353 nan 8.360 nan 0.000 0.491 237 L N 1.073 122.294 121.223 -0.003 0.000 2.102 237 L HA -0.089 4.251 4.340 0.000 0.000 0.202 237 L C 2.286 179.155 176.870 -0.002 0.000 1.076 237 L CA 1.708 56.547 54.840 -0.001 0.000 0.761 237 L CB -0.692 41.369 42.059 0.003 0.000 0.921 237 L HN 0.073 nan 8.230 nan 0.000 0.444 238 K N 0.224 120.623 120.400 -0.002 0.000 2.063 238 K HA -0.234 4.086 4.320 0.000 0.000 0.208 238 K C 1.784 178.382 176.600 -0.004 0.000 1.048 238 K CA 1.921 58.206 56.287 -0.003 0.000 0.928 238 K CB -0.001 32.498 32.500 -0.002 0.000 0.713 238 K HN 0.434 nan 8.250 nan 0.000 0.442 239 E N 0.491 120.688 120.200 -0.005 0.000 2.031 239 E HA -0.176 4.174 4.350 0.000 0.000 0.193 239 E C 2.006 178.602 176.600 -0.007 0.000 0.994 239 E CA 1.510 57.906 56.400 -0.006 0.000 0.800 239 E CB 0.039 29.735 29.700 -0.008 0.000 0.752 239 E HN 0.272 nan 8.360 nan 0.000 0.447 240 K N 0.685 121.080 120.400 -0.007 0.000 2.280 240 K HA -0.147 4.173 4.320 0.000 0.000 0.202 240 K C 1.996 178.592 176.600 -0.007 0.000 1.047 240 K CA 0.889 57.172 56.287 -0.008 0.000 0.942 240 K CB 0.004 32.499 32.500 -0.009 0.000 0.739 240 K HN 0.204 nan 8.250 nan 0.000 0.457 241 E N 0.591 120.788 120.200 -0.005 0.000 2.028 241 E HA -0.110 4.240 4.350 0.000 0.000 0.190 241 E C 2.032 178.630 176.600 -0.004 0.000 0.984 241 E CA 0.886 57.283 56.400 -0.004 0.000 0.800 241 E CB -0.049 29.650 29.700 -0.003 0.000 0.758 241 E HN 0.277 nan 8.360 nan 0.000 0.448 242 A N 1.404 124.221 122.820 -0.004 0.000 2.121 242 A HA -0.011 4.309 4.320 0.000 0.000 0.218 242 A C 2.271 179.853 177.584 -0.005 0.000 1.154 242 A CA 1.205 53.240 52.037 -0.004 0.000 0.679 242 A CB -0.405 18.593 19.000 -0.004 0.000 0.795 242 A HN 0.258 nan 8.150 nan 0.000 0.458 243 A N -1.647 121.170 122.820 -0.005 0.000 2.131 243 A HA 0.100 4.420 4.320 0.000 0.000 0.220 243 A C 0.947 178.527 177.584 -0.006 0.000 1.158 243 A CA 1.498 53.531 52.037 -0.006 0.000 0.665 243 A CB -0.070 18.926 19.000 -0.007 0.000 0.795 243 A HN 0.452 nan 8.150 nan 0.000 0.460 244 E N 0.000 120.197 120.200 -0.005 0.000 2.725 244 E HA 0.000 4.350 4.350 0.000 0.000 0.291 244 E CA 0.000 56.397 56.400 -0.005 0.000 0.976 244 E CB 0.000 29.697 29.700 -0.006 0.000 0.812 244 E HN 0.000 nan 8.360 nan 0.000 0.440