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 2obx_1_H DATA FIRST_RESID 10 DATA SEQUENCE ETVRIAVVRA RWHADIVDQC VSAFEAEMAD IGGDRFAVDV FDVPGAYEIP DATA SEQUENCE LHARTLAETG RYGAVLGTAF VVNGGIYRHE FVASAVIDGM MNVQLSTGVP DATA SEQUENCE VLSAVLTPHN YHDSAEHHRF FFEHFTVKGK EAARACVEIL AAREKIA 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 10 E HA 0.000 nan 4.350 nan 0.000 0.291 10 E C 0.000 176.481 176.600 -0.198 0.000 1.382 10 E CA 0.000 56.324 56.400 -0.127 0.000 0.976 10 E CB 0.000 29.642 29.700 -0.097 0.000 0.812 11 T N 1.801 116.258 114.554 -0.162 0.000 2.933 11 T HA 0.214 4.562 4.350 -0.005 0.000 0.306 11 T C -0.199 174.376 174.700 -0.209 0.000 1.045 11 T CA 0.081 62.072 62.100 -0.182 0.000 1.143 11 T CB 0.381 69.184 68.868 -0.110 0.000 1.003 11 T HN 0.214 nan 8.240 nan 0.000 0.540 12 V N 4.227 123.979 119.914 -0.269 0.000 2.733 12 V HA 0.423 4.540 4.120 -0.005 0.000 0.306 12 V C -0.043 176.049 176.094 -0.004 0.000 1.084 12 V CA -1.005 61.186 62.300 -0.181 0.000 0.905 12 V CB 2.242 33.866 31.823 -0.332 0.000 1.010 12 V HN 0.745 nan 8.190 nan 0.000 0.424 13 R N 3.358 123.900 120.500 0.070 0.000 2.346 13 R HA 0.704 5.041 4.340 -0.005 0.000 0.311 13 R C -1.432 175.121 176.300 0.421 0.000 0.983 13 R CA -0.729 55.485 56.100 0.190 0.000 0.880 13 R CB 1.793 32.077 30.300 -0.027 0.000 1.100 13 R HN 0.479 nan 8.270 nan 0.000 0.453 14 I N 1.975 122.835 120.570 0.482 0.000 2.436 14 I HA 0.335 4.503 4.170 -0.005 0.000 0.289 14 I C -0.223 176.122 176.117 0.381 0.000 1.010 14 I CA -0.298 61.265 61.300 0.438 0.000 1.098 14 I CB 1.976 40.218 38.000 0.402 0.000 1.266 14 I HN 0.627 nan 8.210 nan 0.000 0.434 15 A N 6.026 128.923 122.820 0.129 0.000 2.317 15 A HA 0.839 5.156 4.320 -0.005 0.000 0.327 15 A C -0.818 176.796 177.584 0.049 0.000 1.178 15 A CA -0.561 51.461 52.037 -0.025 0.000 0.817 15 A CB 1.046 19.649 19.000 -0.661 0.000 1.189 15 A HN 0.433 nan 8.150 nan 0.000 0.489 16 V N 2.965 122.952 119.914 0.122 0.000 2.417 16 V HA 0.371 4.488 4.120 -0.005 0.000 0.291 16 V C -0.435 175.733 176.094 0.123 0.000 1.024 16 V CA -0.397 61.914 62.300 0.018 0.000 0.861 16 V CB 1.700 33.498 31.823 -0.040 0.000 0.985 16 V HN 0.620 nan 8.190 nan 0.000 0.436 17 V N 6.723 126.668 119.914 0.052 0.000 2.275 17 V HA 0.446 4.563 4.120 -0.005 0.000 0.272 17 V C 0.218 176.332 176.094 0.033 0.000 1.028 17 V CA -0.690 61.666 62.300 0.093 0.000 0.810 17 V CB 0.898 32.759 31.823 0.063 0.000 1.043 17 V HN 0.961 nan 8.190 nan 0.000 0.453 18 R N 3.800 124.328 120.500 0.047 0.000 2.393 18 R HA 0.880 5.217 4.340 -0.005 0.000 0.310 18 R C -0.007 176.331 176.300 0.063 0.000 0.968 18 R CA -0.401 55.726 56.100 0.045 0.000 0.867 18 R CB 1.670 31.997 30.300 0.045 0.000 1.124 18 R HN 0.533 nan 8.270 nan 0.000 0.450 19 A N 2.483 125.358 122.820 0.092 0.000 2.327 19 A HA 0.278 4.596 4.320 -0.005 0.000 0.255 19 A C 0.405 178.082 177.584 0.155 0.000 1.099 19 A CA -0.669 51.445 52.037 0.128 0.000 0.801 19 A CB 0.396 19.493 19.000 0.161 0.000 1.062 19 A HN 0.854 nan 8.150 nan 0.000 0.496 20 R N -1.096 119.515 120.500 0.185 0.000 2.404 20 R HA 0.041 4.378 4.340 -0.005 0.000 0.237 20 R C -0.967 175.417 176.300 0.140 0.000 0.907 20 R CA -0.168 56.012 56.100 0.133 0.000 1.063 20 R CB -0.049 30.290 30.300 0.066 0.000 1.134 20 R HN 0.730 nan 8.270 nan 0.000 0.529 21 W N 2.988 124.282 121.300 -0.010 0.000 2.253 21 W HA 0.097 4.754 4.660 -0.006 0.000 0.322 21 W C 0.806 177.292 176.519 -0.055 0.000 1.342 21 W CA 0.811 58.078 57.345 -0.131 0.000 1.218 21 W CB 0.199 29.580 29.460 -0.131 0.000 1.205 21 W HN 0.289 nan 8.180 nan 0.000 0.551 22 H N 1.170 120.380 119.070 0.233 0.000 2.820 22 H HA -0.261 4.292 4.556 -0.005 0.000 0.295 22 H C 1.515 176.929 175.328 0.143 0.000 1.187 22 H CA 0.785 56.950 56.048 0.195 0.000 1.144 22 H CB -1.679 28.234 29.762 0.251 0.000 1.354 22 H HN 0.634 nan 8.280 nan 0.000 0.395 23 A N 0.535 123.459 122.820 0.173 0.000 1.929 23 A HA -0.346 3.972 4.320 -0.005 0.000 0.221 23 A C 2.341 180.018 177.584 0.154 0.000 1.211 23 A CA 2.455 54.577 52.037 0.141 0.000 0.657 23 A CB -0.340 18.714 19.000 0.089 0.000 0.827 23 A HN 0.560 nan 8.150 nan 0.000 0.462 24 D N -0.106 120.405 120.400 0.185 0.000 2.269 24 D HA -0.223 4.414 4.640 -0.005 0.000 0.191 24 D C 1.736 178.193 176.300 0.261 0.000 1.007 24 D CA 2.300 56.453 54.000 0.255 0.000 0.855 24 D CB -0.435 40.554 40.800 0.316 0.000 0.979 24 D HN 0.509 nan 8.370 nan 0.000 0.452 25 I N -0.124 120.508 120.570 0.104 0.000 2.179 25 I HA -0.237 3.931 4.170 -0.005 0.000 0.242 25 I C 2.669 178.619 176.117 -0.278 0.000 1.088 25 I CA 0.488 61.639 61.300 -0.249 0.000 1.357 25 I CB -0.211 37.354 38.000 -0.725 0.000 1.051 25 I HN -0.024 nan 8.210 nan 0.000 0.409 26 V N 0.856 120.732 119.914 -0.063 0.000 2.282 26 V HA -0.338 3.779 4.120 -0.005 0.000 0.249 26 V C 2.058 178.249 176.094 0.163 0.000 1.057 26 V CA 2.162 64.570 62.300 0.179 0.000 1.032 26 V CB -0.731 31.214 31.823 0.203 0.000 0.645 26 V HN 0.414 nan 8.190 nan 0.000 0.447 27 D N -0.670 119.793 120.400 0.106 0.000 2.221 27 D HA -0.161 4.476 4.640 -0.005 0.000 0.204 27 D C 2.330 178.654 176.300 0.040 0.000 0.982 27 D CA 0.843 54.892 54.000 0.082 0.000 0.857 27 D CB -0.237 40.620 40.800 0.094 0.000 0.934 27 D HN 0.395 nan 8.370 nan 0.000 0.475 28 Q N -0.150 119.638 119.800 -0.021 0.000 2.124 28 Q HA -0.108 4.229 4.340 -0.005 0.000 0.202 28 Q C 2.403 178.379 176.000 -0.041 0.000 0.977 28 Q CA 0.543 56.257 55.803 -0.148 0.000 0.850 28 Q CB -0.867 27.609 28.738 -0.437 0.000 0.901 28 Q HN 0.411 nan 8.270 nan 0.000 0.429 29 C N -0.357 118.986 119.300 0.071 0.000 2.476 29 C HA -0.026 4.431 4.460 -0.005 0.000 0.278 29 C C 2.714 177.731 174.990 0.045 0.000 1.274 29 C CA 0.526 59.556 59.018 0.021 0.000 1.713 29 C CB -0.856 26.865 27.740 -0.032 0.000 2.039 29 C HN 0.286 nan 8.230 nan 0.000 0.484 30 V N 2.398 122.347 119.914 0.057 0.000 2.332 30 V HA -0.186 3.931 4.120 -0.005 0.000 0.248 30 V C 2.872 179.049 176.094 0.138 0.000 1.055 30 V CA 2.639 64.990 62.300 0.086 0.000 1.038 30 V CB -1.026 30.831 31.823 0.057 0.000 0.651 30 V HN 0.836 nan 8.190 nan 0.000 0.450 31 S N 0.990 116.733 115.700 0.072 0.000 2.371 31 S HA -0.067 4.400 4.470 -0.005 0.000 0.224 31 S C 2.135 176.753 174.600 0.029 0.000 1.029 31 S CA 1.113 59.341 58.200 0.048 0.000 0.978 31 S CB -0.556 62.655 63.200 0.018 0.000 0.833 31 S HN 0.562 nan 8.310 nan 0.000 0.466 32 A N 1.198 124.026 122.820 0.013 0.000 1.972 32 A HA 0.043 4.360 4.320 -0.005 0.000 0.219 32 A C 1.928 179.515 177.584 0.006 0.000 1.169 32 A CA 1.451 53.478 52.037 -0.017 0.000 0.635 32 A CB -1.057 17.915 19.000 -0.046 0.000 0.810 32 A HN 0.573 nan 8.150 nan 0.000 0.446 33 F N 0.873 120.773 119.950 -0.084 0.000 2.075 33 F HA -0.140 4.384 4.527 -0.004 0.000 0.297 33 F C 2.195 177.951 175.800 -0.074 0.000 1.113 33 F CA 2.195 60.144 58.000 -0.086 0.000 1.218 33 F CB -0.359 38.596 39.000 -0.076 0.000 0.984 33 F HN 0.352 nan 8.300 nan 0.000 0.472 34 E N 0.147 120.305 120.200 -0.069 0.000 2.077 34 E HA -0.197 4.151 4.350 -0.005 0.000 0.193 34 E C 2.360 178.855 176.600 -0.174 0.000 0.989 34 E CA 0.965 57.274 56.400 -0.152 0.000 0.800 34 E CB -0.422 29.283 29.700 0.008 0.000 0.746 34 E HN 0.509 nan 8.360 nan 0.000 0.452 35 A N 1.636 124.387 122.820 -0.115 0.000 1.845 35 A HA -0.224 4.093 4.320 -0.005 0.000 0.215 35 A C 2.090 179.589 177.584 -0.142 0.000 1.195 35 A CA 1.285 53.262 52.037 -0.099 0.000 0.616 35 A CB -0.416 18.544 19.000 -0.066 0.000 0.832 35 A HN 0.074 nan 8.150 nan 0.000 0.443 36 E N -0.927 119.167 120.200 -0.175 0.000 2.070 36 E HA -0.239 4.108 4.350 -0.005 0.000 0.197 36 E C 1.946 178.387 176.600 -0.265 0.000 1.004 36 E CA 1.652 57.935 56.400 -0.195 0.000 0.805 36 E CB -0.421 29.160 29.700 -0.198 0.000 0.744 36 E HN 0.481 nan 8.360 nan 0.000 0.451 37 M N 0.460 119.808 119.600 -0.419 0.000 2.106 37 M HA -0.183 4.294 4.480 -0.005 0.000 0.259 37 M C 2.029 178.165 176.300 -0.272 0.000 1.068 37 M CA 1.797 56.796 55.300 -0.502 0.000 1.100 37 M CB -0.662 31.515 32.600 -0.705 0.000 1.351 37 M HN 0.117 nan 8.290 nan 0.000 0.404 38 A N -0.394 122.318 122.820 -0.180 0.000 1.873 38 A HA -0.171 4.146 4.320 -0.005 0.000 0.215 38 A C 1.908 179.457 177.584 -0.060 0.000 1.186 38 A CA 1.988 53.977 52.037 -0.080 0.000 0.616 38 A CB -0.963 18.001 19.000 -0.060 0.000 0.823 38 A HN 0.524 nan 8.150 nan 0.000 0.442 39 D N 0.415 120.767 120.400 -0.080 0.000 2.077 39 D HA -0.155 4.482 4.640 -0.005 0.000 0.193 39 D C 1.846 178.115 176.300 -0.051 0.000 0.989 39 D CA 1.879 55.844 54.000 -0.058 0.000 0.831 39 D CB -0.595 40.167 40.800 -0.064 0.000 0.979 39 D HN 0.684 nan 8.370 nan 0.000 0.449 40 I N -1.691 118.830 120.570 -0.081 0.000 3.646 40 I HA 0.221 4.388 4.170 -0.005 0.000 0.301 40 I C 1.660 177.751 176.117 -0.045 0.000 1.276 40 I CA 0.489 61.748 61.300 -0.068 0.000 1.254 40 I CB -0.254 37.686 38.000 -0.099 0.000 1.020 40 I HN -0.164 nan 8.210 nan 0.000 0.473 41 G N 1.088 109.874 108.800 -0.022 0.000 2.595 41 G HA2 0.229 4.186 3.960 -0.005 0.000 0.213 41 G HA3 0.229 4.186 3.960 -0.005 0.000 0.213 41 G C 1.343 176.387 174.900 0.240 0.000 1.141 41 G CA 0.443 45.625 45.100 0.137 0.000 0.806 41 G HN 0.710 nan 8.290 nan 0.000 0.530 42 G N 0.603 109.469 108.800 0.111 0.000 2.176 42 G HA2 -0.232 3.725 3.960 -0.005 0.000 0.252 42 G HA3 -0.232 3.725 3.960 -0.005 0.000 0.252 42 G C 0.384 175.324 174.900 0.066 0.000 1.024 42 G CA 0.594 45.739 45.100 0.075 0.000 0.755 42 G HN 0.527 nan 8.290 nan 0.000 0.507 43 D N -2.122 118.330 120.400 0.087 0.000 3.077 43 D HA -0.187 4.450 4.640 -0.005 0.000 0.217 43 D C 1.704 178.025 176.300 0.035 0.000 1.162 43 D CA 1.514 55.551 54.000 0.062 0.000 0.943 43 D CB -0.734 40.080 40.800 0.023 0.000 1.122 43 D HN 0.726 nan 8.370 nan 0.000 0.413 44 R N -0.919 119.596 120.500 0.025 0.000 2.193 44 R HA 0.031 4.368 4.340 -0.005 0.000 0.213 44 R C 0.581 176.626 176.300 -0.425 0.000 1.055 44 R CA 0.645 56.590 56.100 -0.258 0.000 0.995 44 R CB 0.159 30.158 30.300 -0.502 0.000 0.893 44 R HN 0.077 nan 8.270 nan 0.000 0.459 45 F N -0.067 119.879 119.950 -0.008 0.000 2.450 45 F HA 0.515 5.040 4.527 -0.004 0.000 0.332 45 F C 0.225 176.033 175.800 0.013 0.000 1.093 45 F CA -1.321 56.683 58.000 0.007 0.000 1.003 45 F CB 1.353 40.350 39.000 -0.004 0.000 1.151 45 F HN -0.180 nan 8.300 nan 0.000 0.474 46 A N 2.049 124.989 122.820 0.200 0.000 2.342 46 A HA 0.855 5.172 4.320 -0.005 0.000 0.323 46 A C -1.345 176.361 177.584 0.203 0.000 1.125 46 A CA -0.722 51.403 52.037 0.146 0.000 0.785 46 A CB 1.214 20.269 19.000 0.092 0.000 1.221 46 A HN 0.562 nan 8.150 nan 0.000 0.463 47 V N 2.662 122.676 119.914 0.167 0.000 2.487 47 V HA 0.403 4.521 4.120 -0.005 0.000 0.298 47 V C -1.193 174.983 176.094 0.136 0.000 1.028 47 V CA -0.804 61.615 62.300 0.199 0.000 0.860 47 V CB 1.755 33.694 31.823 0.194 0.000 0.991 47 V HN 0.874 nan 8.190 nan 0.000 0.427 48 D N 3.203 123.699 120.400 0.159 0.000 2.217 48 D HA 0.587 5.224 4.640 -0.005 0.000 0.243 48 D C -0.490 175.655 176.300 -0.259 0.000 1.054 48 D CA -0.190 53.774 54.000 -0.059 0.000 0.838 48 D CB 2.469 43.319 40.800 0.084 0.000 1.162 48 D HN 0.266 nan 8.370 nan 0.000 0.472 49 V N 2.325 121.969 119.914 -0.451 0.000 2.547 49 V HA 0.528 4.645 4.120 -0.005 0.000 0.299 49 V C -0.564 175.139 176.094 -0.651 0.000 1.040 49 V CA -0.691 61.405 62.300 -0.339 0.000 0.913 49 V CB 0.991 32.736 31.823 -0.131 0.000 0.992 49 V HN 0.343 nan 8.190 nan 0.000 0.449 50 F N 1.117 121.084 119.950 0.028 0.000 2.547 50 F HA 0.513 5.037 4.527 -0.005 0.000 0.316 50 F C -0.111 175.682 175.800 -0.011 0.000 1.121 50 F CA -0.889 57.136 58.000 0.041 0.000 0.911 50 F CB 1.624 40.692 39.000 0.113 0.000 1.179 50 F HN 0.385 nan 8.300 nan 0.000 0.443 51 D N 1.929 122.404 120.400 0.125 0.000 2.256 51 D HA 0.567 5.204 4.640 -0.005 0.000 0.250 51 D C -0.897 175.376 176.300 -0.045 0.000 1.093 51 D CA 0.081 54.105 54.000 0.041 0.000 0.882 51 D CB 1.883 42.704 40.800 0.036 0.000 1.185 51 D HN 0.184 nan 8.370 nan 0.000 0.437 52 V N 4.419 124.302 119.914 -0.052 0.000 2.760 52 V HA 0.233 4.350 4.120 -0.005 0.000 0.309 52 V C -1.690 174.414 176.094 0.017 0.000 1.077 52 V CA -1.703 60.534 62.300 -0.106 0.000 0.910 52 V CB 2.382 34.097 31.823 -0.180 0.000 1.008 52 V HN 0.406 nan 8.190 nan 0.000 0.424 53 P HA -0.053 nan 4.420 nan 0.000 0.211 53 P C 0.486 177.945 177.300 0.264 0.000 1.181 53 P CA 1.627 64.808 63.100 0.136 0.000 0.929 53 P CB 0.172 31.948 31.700 0.127 0.000 0.789 54 G N -3.355 105.566 108.800 0.201 0.000 3.042 54 G HA2 0.491 4.448 3.960 -0.005 0.000 0.278 54 G HA3 0.491 4.448 3.960 -0.005 0.000 0.278 54 G C 0.586 175.526 174.900 0.067 0.000 1.371 54 G CA 0.066 45.251 45.100 0.141 0.000 1.009 54 G HN 0.146 nan 8.290 nan 0.000 0.523 55 A N -1.065 121.761 122.820 0.009 0.000 1.933 55 A HA -0.037 4.280 4.320 -0.005 0.000 0.218 55 A C 1.982 179.607 177.584 0.069 0.000 1.175 55 A CA 1.800 53.859 52.037 0.037 0.000 0.628 55 A CB -0.799 18.212 19.000 0.019 0.000 0.814 55 A HN 0.724 nan 8.150 nan 0.000 0.444 56 Y N 0.827 121.090 120.300 -0.062 0.000 2.384 56 Y HA -0.161 4.387 4.550 -0.004 0.000 0.289 56 Y C 1.447 177.336 175.900 -0.018 0.000 1.152 56 Y CA 1.942 60.017 58.100 -0.041 0.000 1.258 56 Y CB -0.052 38.376 38.460 -0.053 0.000 0.979 56 Y HN 0.373 nan 8.280 nan 0.000 0.549 57 E N -0.644 119.588 120.200 0.053 0.000 2.465 57 E HA 0.101 4.448 4.350 -0.005 0.000 0.191 57 E C 1.739 178.326 176.600 -0.021 0.000 1.053 57 E CA 0.164 56.563 56.400 -0.002 0.000 0.869 57 E CB -0.161 29.553 29.700 0.023 0.000 0.977 57 E HN 0.530 nan 8.360 nan 0.000 0.483 58 I N 0.676 121.229 120.570 -0.028 0.000 2.339 58 I HA -0.070 4.097 4.170 -0.005 0.000 0.245 58 I C -0.861 175.242 176.117 -0.023 0.000 1.096 58 I CA 0.513 61.806 61.300 -0.012 0.000 1.408 58 I CB -0.943 37.049 38.000 -0.013 0.000 1.092 58 I HN 0.080 nan 8.210 nan 0.000 0.423 59 P HA -0.199 nan 4.420 nan 0.000 0.213 59 P C 1.862 179.122 177.300 -0.067 0.000 1.170 59 P CA 1.187 64.238 63.100 -0.081 0.000 0.898 59 P CB -0.016 31.608 31.700 -0.126 0.000 0.787 60 L N -1.245 119.933 121.223 -0.075 0.000 2.079 60 L HA -0.200 4.137 4.340 -0.005 0.000 0.210 60 L C 2.246 179.096 176.870 -0.035 0.000 1.081 60 L CA 2.087 56.894 54.840 -0.055 0.000 0.752 60 L CB -1.573 40.458 42.059 -0.047 0.000 0.896 60 L HN -0.002 nan 8.230 nan 0.000 0.433 61 H N -0.796 118.214 119.070 -0.100 0.000 2.363 61 H HA 0.059 4.612 4.556 -0.004 0.000 0.301 61 H C 2.155 177.390 175.328 -0.156 0.000 1.074 61 H CA 1.539 57.515 56.048 -0.120 0.000 1.354 61 H CB -0.059 29.645 29.762 -0.097 0.000 1.397 61 H HN 0.454 nan 8.280 nan 0.000 0.516 62 A N 0.513 123.311 122.820 -0.037 0.000 1.933 62 A HA -0.191 4.126 4.320 -0.005 0.000 0.218 62 A C 2.348 179.860 177.584 -0.121 0.000 1.175 62 A CA 1.734 53.714 52.037 -0.095 0.000 0.628 62 A CB -0.544 18.421 19.000 -0.059 0.000 0.814 62 A HN 0.449 nan 8.150 nan 0.000 0.444 63 R N -0.867 119.572 120.500 -0.101 0.000 2.066 63 R HA -0.102 4.235 4.340 -0.005 0.000 0.232 63 R C 2.151 178.381 176.300 -0.115 0.000 1.131 63 R CA 1.984 58.030 56.100 -0.090 0.000 0.955 63 R CB -0.665 29.591 30.300 -0.073 0.000 0.851 63 R HN 0.443 nan 8.270 nan 0.000 0.432 64 T N 1.594 116.049 114.554 -0.165 0.000 2.720 64 T HA -0.154 4.193 4.350 -0.005 0.000 0.268 64 T C 1.792 176.372 174.700 -0.200 0.000 1.037 64 T CA 1.524 63.509 62.100 -0.191 0.000 1.144 64 T CB -0.155 68.547 68.868 -0.276 0.000 0.864 64 T HN 0.159 nan 8.240 nan 0.000 0.444 65 L N 0.596 121.650 121.223 -0.281 0.000 2.027 65 L HA -0.053 4.285 4.340 -0.005 0.000 0.206 65 L C 3.007 179.846 176.870 -0.053 0.000 1.074 65 L CA 1.256 55.941 54.840 -0.259 0.000 0.745 65 L CB -0.639 41.118 42.059 -0.504 0.000 0.898 65 L HN 0.229 nan 8.230 nan 0.000 0.433 66 A N -0.160 122.623 122.820 -0.062 0.000 1.948 66 A HA -0.259 4.058 4.320 -0.005 0.000 0.220 66 A C 2.123 179.722 177.584 0.025 0.000 1.177 66 A CA 1.926 53.971 52.037 0.013 0.000 0.636 66 A CB -0.530 18.461 19.000 -0.015 0.000 0.815 66 A HN 0.506 nan 8.150 nan 0.000 0.449 67 E N -0.589 119.603 120.200 -0.013 0.000 2.268 67 E HA -0.120 4.227 4.350 -0.005 0.000 0.195 67 E C 2.053 178.654 176.600 0.002 0.000 0.995 67 E CA 1.256 57.650 56.400 -0.011 0.000 0.836 67 E CB -0.333 29.349 29.700 -0.032 0.000 0.763 67 E HN 0.890 nan 8.360 nan 0.000 0.491 68 T N -2.478 112.088 114.554 0.020 0.000 2.915 68 T HA -0.036 4.311 4.350 -0.005 0.000 0.269 68 T C 1.785 176.495 174.700 0.017 0.000 1.071 68 T CA 0.886 63.001 62.100 0.025 0.000 1.132 68 T CB -0.193 68.713 68.868 0.064 0.000 0.878 68 T HN 0.305 nan 8.240 nan 0.000 0.479 69 G N 1.393 110.215 108.800 0.037 0.000 2.184 69 G HA2 -0.321 3.636 3.960 -0.005 0.000 0.264 69 G HA3 -0.321 3.636 3.960 -0.005 0.000 0.264 69 G C 1.023 175.908 174.900 -0.025 0.000 0.975 69 G CA 0.428 45.537 45.100 0.015 0.000 0.642 69 G HN 0.565 nan 8.290 nan 0.000 0.536 70 R N -1.184 119.272 120.500 -0.073 0.000 2.240 70 R HA 0.215 4.552 4.340 -0.005 0.000 0.203 70 R C 0.228 176.246 176.300 -0.470 0.000 1.011 70 R CA 0.634 56.553 56.100 -0.303 0.000 1.007 70 R CB 0.096 30.114 30.300 -0.469 0.000 0.911 70 R HN 0.508 nan 8.270 nan 0.000 0.468 71 Y N -1.972 118.350 120.300 0.036 0.000 2.487 71 Y HA 0.352 4.900 4.550 -0.004 0.000 0.337 71 Y C 1.433 177.367 175.900 0.056 0.000 1.076 71 Y CA -0.805 57.332 58.100 0.061 0.000 1.115 71 Y CB 1.419 39.925 38.460 0.076 0.000 1.235 71 Y HN -0.133 nan 8.280 nan 0.000 0.468 72 G N 0.383 109.326 108.800 0.239 0.000 2.492 72 G HA2 0.408 4.365 3.960 -0.005 0.000 0.214 72 G HA3 0.408 4.365 3.960 -0.005 0.000 0.214 72 G C 0.125 175.127 174.900 0.170 0.000 1.147 72 G CA 0.788 45.989 45.100 0.169 0.000 0.809 72 G HN 0.791 nan 8.290 nan 0.000 0.533 73 A N -1.602 121.341 122.820 0.205 0.000 2.581 73 A HA 0.722 5.039 4.320 -0.005 0.000 0.290 73 A C -1.831 175.820 177.584 0.111 0.000 1.119 73 A CA -0.390 51.731 52.037 0.140 0.000 0.670 73 A CB 1.320 20.402 19.000 0.137 0.000 1.280 73 A HN 0.506 nan 8.150 nan 0.000 0.425 74 V N 0.004 119.943 119.914 0.041 0.000 2.925 74 V HA 0.675 4.792 4.120 -0.005 0.000 0.311 74 V C -1.317 174.745 176.094 -0.054 0.000 1.104 74 V CA -0.456 61.831 62.300 -0.022 0.000 0.954 74 V CB 1.769 33.555 31.823 -0.063 0.000 1.022 74 V HN 1.007 nan 8.190 nan 0.000 0.427 75 L N 3.243 124.395 121.223 -0.118 0.000 2.345 75 L HA 0.877 5.214 4.340 -0.005 0.000 0.274 75 L C 0.281 177.040 176.870 -0.184 0.000 0.999 75 L CA 0.206 54.913 54.840 -0.222 0.000 0.849 75 L CB 1.134 42.874 42.059 -0.532 0.000 1.220 75 L HN 0.758 nan 8.230 nan 0.000 0.422 76 G N 2.168 110.891 108.800 -0.129 0.000 2.338 76 G HA2 0.507 4.465 3.960 -0.005 0.000 0.298 76 G HA3 0.507 4.465 3.960 -0.005 0.000 0.298 76 G C -0.774 174.067 174.900 -0.098 0.000 1.140 76 G CA -0.201 44.849 45.100 -0.085 0.000 0.860 76 G HN 0.600 nan 8.290 nan 0.000 0.470 77 T N -0.195 114.319 114.554 -0.066 0.000 2.971 77 T HA 0.733 5.080 4.350 -0.005 0.000 0.304 77 T C -0.464 174.270 174.700 0.057 0.000 1.038 77 T CA 0.222 62.294 62.100 -0.047 0.000 1.007 77 T CB 1.168 69.972 68.868 -0.107 0.000 1.055 77 T HN 1.498 nan 8.240 nan 0.000 0.451 78 A N 3.854 126.746 122.820 0.119 0.000 2.599 78 A HA 0.753 5.070 4.320 -0.005 0.000 0.290 78 A C -1.948 175.861 177.584 0.374 0.000 1.101 78 A CA -0.790 51.380 52.037 0.222 0.000 0.674 78 A CB 1.168 20.254 19.000 0.144 0.000 1.277 78 A HN 0.880 nan 8.150 nan 0.000 0.419 79 F N 1.929 121.992 119.950 0.188 0.000 2.430 79 F HA 0.551 5.076 4.527 -0.004 0.000 0.362 79 F C -0.977 174.847 175.800 0.039 0.000 1.103 79 F CA -0.745 57.320 58.000 0.110 0.000 1.045 79 F CB 1.156 40.094 39.000 -0.103 0.000 1.276 79 F HN 0.350 nan 8.300 nan 0.000 0.444 80 V N 7.271 127.205 119.914 0.033 0.000 2.328 80 V HA 0.372 4.489 4.120 -0.005 0.000 0.278 80 V C -0.170 175.766 176.094 -0.264 0.000 1.021 80 V CA -0.563 61.672 62.300 -0.109 0.000 0.838 80 V CB 1.075 32.891 31.823 -0.012 0.000 0.999 80 V HN 0.556 nan 8.190 nan 0.000 0.447 81 V N 2.080 121.735 119.914 -0.432 0.000 3.113 81 V HA 0.689 4.806 4.120 -0.005 0.000 0.316 81 V C -0.127 175.595 176.094 -0.619 0.000 1.125 81 V CA -1.060 60.894 62.300 -0.575 0.000 1.026 81 V CB 2.276 33.625 31.823 -0.791 0.000 1.080 81 V HN 0.651 nan 8.190 nan 0.000 0.444 82 N N 1.599 119.793 118.700 -0.844 0.000 2.482 82 N HA 0.335 5.072 4.740 -0.005 0.000 0.242 82 N C 1.077 176.411 175.510 -0.294 0.000 1.100 82 N CA 0.450 53.019 53.050 -0.803 0.000 0.946 82 N CB 0.823 38.889 38.487 -0.702 0.000 1.227 82 N HN 1.043 nan 8.380 nan 0.000 0.508 83 G N 1.560 110.264 108.800 -0.160 0.000 2.625 83 G HA2 0.065 4.022 3.960 -0.005 0.000 0.214 83 G HA3 0.065 4.022 3.960 -0.005 0.000 0.214 83 G C 1.003 175.851 174.900 -0.087 0.000 1.132 83 G CA 0.316 45.391 45.100 -0.042 0.000 0.782 83 G HN 0.968 nan 8.290 nan 0.000 0.538 84 G N -0.563 108.165 108.800 -0.121 0.000 2.176 84 G HA2 -0.294 3.663 3.960 -0.005 0.000 0.253 84 G HA3 -0.294 3.663 3.960 -0.005 0.000 0.253 84 G C 1.013 175.827 174.900 -0.143 0.000 0.979 84 G CA 0.576 45.593 45.100 -0.139 0.000 0.641 84 G HN 0.476 nan 8.290 nan 0.000 0.530 85 I N -1.909 118.557 120.570 -0.173 0.000 3.570 85 I HA 0.315 4.482 4.170 -0.005 0.000 0.270 85 I C 0.887 176.732 176.117 -0.453 0.000 1.162 85 I CA 0.052 61.133 61.300 -0.365 0.000 1.413 85 I CB 0.281 37.967 38.000 -0.523 0.000 1.437 85 I HN 0.109 nan 8.210 nan 0.000 0.457 86 Y N 0.912 121.224 120.300 0.019 0.000 2.528 86 Y HA 0.506 5.055 4.550 -0.003 0.000 0.335 86 Y C 0.162 176.093 175.900 0.052 0.000 1.093 86 Y CA -1.022 57.100 58.100 0.037 0.000 1.134 86 Y CB 0.905 39.384 38.460 0.030 0.000 1.253 86 Y HN -0.181 nan 8.280 nan 0.000 0.478 87 R N 1.783 122.435 120.500 0.254 0.000 2.390 87 R HA 0.101 4.439 4.340 -0.005 0.000 0.291 87 R C 0.360 176.739 176.300 0.131 0.000 1.070 87 R CA -0.346 55.848 56.100 0.155 0.000 1.014 87 R CB 0.407 30.742 30.300 0.059 0.000 1.007 87 R HN 0.828 nan 8.270 nan 0.000 0.466 88 H N 0.959 119.956 119.070 -0.121 0.000 2.740 88 H HA 0.126 4.680 4.556 -0.004 0.000 0.265 88 H C 0.415 175.628 175.328 -0.192 0.000 0.978 88 H CA 0.061 56.028 56.048 -0.134 0.000 1.198 88 H CB 0.336 30.018 29.762 -0.133 0.000 1.467 88 H HN 0.529 nan 8.280 nan 0.000 0.511 89 E N 1.423 121.121 120.200 -0.837 0.000 2.058 89 E HA -0.104 4.244 4.350 -0.005 0.000 0.194 89 E C 1.730 178.075 176.600 -0.425 0.000 0.997 89 E CA 1.831 57.786 56.400 -0.743 0.000 0.801 89 E CB -0.627 28.583 29.700 -0.816 0.000 0.746 89 E HN 0.436 nan 8.360 nan 0.000 0.450 90 F N 0.248 120.127 119.950 -0.119 0.000 2.043 90 F HA -0.281 4.243 4.527 -0.006 0.000 0.297 90 F C 2.397 178.177 175.800 -0.034 0.000 1.121 90 F CA 0.870 58.831 58.000 -0.065 0.000 1.199 90 F CB -0.887 38.076 39.000 -0.062 0.000 0.968 90 F HN -0.098 nan 8.300 nan 0.000 0.478 91 V N 0.287 120.280 119.914 0.131 0.000 2.287 91 V HA -0.350 3.767 4.120 -0.005 0.000 0.248 91 V C 2.573 178.718 176.094 0.085 0.000 1.053 91 V CA 1.863 64.223 62.300 0.100 0.000 1.027 91 V CB -1.370 30.443 31.823 -0.016 0.000 0.646 91 V HN 0.429 nan 8.190 nan 0.000 0.447 92 A N -0.522 122.295 122.820 -0.005 0.000 1.883 92 A HA -0.276 4.042 4.320 -0.005 0.000 0.217 92 A C 2.588 180.166 177.584 -0.010 0.000 1.186 92 A CA 2.524 54.548 52.037 -0.021 0.000 0.624 92 A CB -0.943 18.005 19.000 -0.086 0.000 0.822 92 A HN 0.514 nan 8.150 nan 0.000 0.444 93 S N -0.427 115.260 115.700 -0.021 0.000 2.356 93 S HA -0.045 4.422 4.470 -0.005 0.000 0.223 93 S C 2.203 176.825 174.600 0.036 0.000 1.032 93 S CA 1.672 59.873 58.200 0.001 0.000 1.005 93 S CB -0.566 62.638 63.200 0.008 0.000 0.867 93 S HN 0.900 nan 8.310 nan 0.000 0.449 94 A N 0.773 123.644 122.820 0.085 0.000 1.940 94 A HA -0.024 4.293 4.320 -0.005 0.000 0.219 94 A C 2.333 179.934 177.584 0.028 0.000 1.176 94 A CA 1.920 54.011 52.037 0.090 0.000 0.631 94 A CB -0.999 18.132 19.000 0.218 0.000 0.814 94 A HN 0.492 nan 8.150 nan 0.000 0.446 95 V N -0.417 119.522 119.914 0.041 0.000 2.323 95 V HA -0.209 3.908 4.120 -0.005 0.000 0.244 95 V C 2.338 178.423 176.094 -0.015 0.000 1.041 95 V CA 1.909 64.207 62.300 -0.004 0.000 1.025 95 V CB -0.693 31.144 31.823 0.024 0.000 0.656 95 V HN 0.488 nan 8.190 nan 0.000 0.451 96 I N 0.355 120.922 120.570 -0.006 0.000 2.315 96 I HA -0.167 4.000 4.170 -0.005 0.000 0.248 96 I C 2.101 178.209 176.117 -0.015 0.000 1.117 96 I CA 1.437 62.729 61.300 -0.013 0.000 1.404 96 I CB -0.604 37.389 38.000 -0.012 0.000 1.071 96 I HN 0.260 nan 8.210 nan 0.000 0.419 97 D N 0.325 120.720 120.400 -0.009 0.000 2.117 97 D HA -0.096 4.541 4.640 -0.005 0.000 0.198 97 D C 2.344 178.631 176.300 -0.022 0.000 0.982 97 D CA 1.525 55.520 54.000 -0.010 0.000 0.828 97 D CB -0.594 40.206 40.800 0.001 0.000 0.967 97 D HN 0.370 nan 8.370 nan 0.000 0.464 98 G N 0.570 109.349 108.800 -0.034 0.000 2.440 98 G HA2 -0.254 3.703 3.960 -0.005 0.000 0.218 98 G HA3 -0.254 3.703 3.960 -0.005 0.000 0.218 98 G C 1.673 176.543 174.900 -0.050 0.000 1.154 98 G CA 0.579 45.645 45.100 -0.056 0.000 0.767 98 G HN 0.212 nan 8.290 nan 0.000 0.552 99 M N -0.677 118.896 119.600 -0.044 0.000 2.175 99 M HA 0.062 4.539 4.480 -0.005 0.000 0.264 99 M C 2.512 178.794 176.300 -0.030 0.000 1.063 99 M CA 1.239 56.516 55.300 -0.039 0.000 1.119 99 M CB -0.214 32.364 32.600 -0.037 0.000 1.377 99 M HN 0.315 nan 8.290 nan 0.000 0.415 100 M N 1.163 120.748 119.600 -0.025 0.000 2.086 100 M HA -0.208 4.270 4.480 -0.005 0.000 0.261 100 M C 1.804 178.093 176.300 -0.018 0.000 1.067 100 M CA 1.827 57.116 55.300 -0.018 0.000 1.116 100 M CB -0.901 31.691 32.600 -0.014 0.000 1.348 100 M HN 0.199 nan 8.290 nan 0.000 0.407 101 N N 0.036 118.723 118.700 -0.022 0.000 2.061 101 N HA -0.157 4.580 4.740 -0.005 0.000 0.193 101 N C 1.605 177.100 175.510 -0.025 0.000 1.030 101 N CA 2.070 55.107 53.050 -0.023 0.000 0.856 101 N CB -0.306 38.164 38.487 -0.028 0.000 1.023 101 N HN 0.354 nan 8.380 nan 0.000 0.424 102 V N 2.038 121.934 119.914 -0.031 0.000 2.358 102 V HA -0.238 3.880 4.120 -0.005 0.000 0.246 102 V C 2.630 178.710 176.094 -0.023 0.000 1.047 102 V CA 2.154 64.434 62.300 -0.032 0.000 1.035 102 V CB -0.645 31.152 31.823 -0.042 0.000 0.658 102 V HN 0.573 nan 8.190 nan 0.000 0.452 103 Q N -0.302 119.487 119.800 -0.019 0.000 2.224 103 Q HA -0.112 4.225 4.340 -0.005 0.000 0.203 103 Q C 2.112 178.108 176.000 -0.006 0.000 0.970 103 Q CA 1.599 57.396 55.803 -0.010 0.000 0.865 103 Q CB -0.370 28.364 28.738 -0.006 0.000 0.922 103 Q HN 0.528 nan 8.270 nan 0.000 0.445 104 L N 1.551 122.768 121.223 -0.009 0.000 2.109 104 L HA -0.083 4.254 4.340 -0.005 0.000 0.207 104 L C 2.681 179.546 176.870 -0.007 0.000 1.086 104 L CA 1.316 56.152 54.840 -0.006 0.000 0.760 104 L CB -0.318 41.737 42.059 -0.007 0.000 0.910 104 L HN 0.395 nan 8.230 nan 0.000 0.437 105 S N -1.886 113.807 115.700 -0.011 0.000 2.470 105 S HA -0.094 4.373 4.470 -0.005 0.000 0.225 105 S C 1.784 176.378 174.600 -0.010 0.000 1.006 105 S CA 0.933 59.126 58.200 -0.012 0.000 0.934 105 S CB -0.367 62.823 63.200 -0.016 0.000 0.778 105 S HN 0.520 nan 8.310 nan 0.000 0.517 106 T N -3.608 110.941 114.554 -0.009 0.000 2.990 106 T HA 0.508 4.855 4.350 -0.005 0.000 0.250 106 T C 1.652 176.354 174.700 0.002 0.000 1.041 106 T CA 0.682 62.778 62.100 -0.005 0.000 1.010 106 T CB -0.112 68.751 68.868 -0.008 0.000 1.003 106 T HN 1.136 nan 8.240 nan 0.000 0.499 107 G N 1.052 109.854 108.800 0.003 0.000 2.162 107 G HA2 -0.226 3.731 3.960 -0.005 0.000 0.260 107 G HA3 -0.226 3.731 3.960 -0.005 0.000 0.260 107 G C 0.043 174.952 174.900 0.016 0.000 0.976 107 G CA 0.138 45.243 45.100 0.008 0.000 0.655 107 G HN 0.746 nan 8.290 nan 0.000 0.533 108 V N 1.892 121.816 119.914 0.017 0.000 2.370 108 V HA 0.411 4.528 4.120 -0.005 0.000 0.279 108 V C -1.594 174.515 176.094 0.026 0.000 1.029 108 V CA -1.694 60.624 62.300 0.030 0.000 0.870 108 V CB 1.605 33.450 31.823 0.036 0.000 0.984 108 V HN 0.066 nan 8.190 nan 0.000 0.451 109 P HA 0.039 nan 4.420 nan 0.000 0.262 109 P C -0.777 176.535 177.300 0.020 0.000 1.182 109 P CA 0.361 63.479 63.100 0.030 0.000 0.761 109 P CB 0.401 32.129 31.700 0.047 0.000 0.795 110 V N 5.438 125.353 119.914 0.002 0.000 2.419 110 V HA 0.221 4.338 4.120 -0.005 0.000 0.287 110 V C -0.082 175.997 176.094 -0.025 0.000 1.017 110 V CA -0.591 61.700 62.300 -0.016 0.000 0.844 110 V CB 1.207 33.015 31.823 -0.026 0.000 1.011 110 V HN 0.299 nan 8.190 nan 0.000 0.429 111 L N 3.346 124.547 121.223 -0.036 0.000 2.350 111 L HA 0.546 4.883 4.340 -0.005 0.000 0.275 111 L C 0.682 177.505 176.870 -0.078 0.000 1.099 111 L CA 0.462 55.272 54.840 -0.049 0.000 0.808 111 L CB 1.591 43.623 42.059 -0.045 0.000 1.149 111 L HN 0.646 nan 8.230 nan 0.000 0.442 112 S N 1.558 117.216 115.700 -0.070 0.000 2.480 112 S HA 0.731 5.198 4.470 -0.005 0.000 0.286 112 S C 0.314 174.849 174.600 -0.108 0.000 1.180 112 S CA -0.024 58.130 58.200 -0.077 0.000 1.075 112 S CB 0.937 64.107 63.200 -0.051 0.000 0.996 112 S HN 0.738 nan 8.310 nan 0.000 0.487 113 A N 4.483 127.226 122.820 -0.128 0.000 2.568 113 A HA 0.434 4.752 4.320 -0.005 0.000 0.287 113 A C -0.396 177.109 177.584 -0.132 0.000 0.967 113 A CA -0.254 51.673 52.037 -0.185 0.000 1.004 113 A CB 0.334 19.190 19.000 -0.240 0.000 1.233 113 A HN 0.662 nan 8.150 nan 0.000 0.513 114 V N 2.838 122.717 119.914 -0.059 0.000 2.322 114 V HA 0.281 4.398 4.120 -0.005 0.000 0.258 114 V C -0.455 175.662 176.094 0.039 0.000 1.074 114 V CA -0.144 62.166 62.300 0.016 0.000 0.909 114 V CB 0.572 32.404 31.823 0.014 0.000 1.090 114 V HN 0.366 nan 8.190 nan 0.000 0.486 115 L N 4.273 125.563 121.223 0.111 0.000 2.325 115 L HA 0.616 4.953 4.340 -0.005 0.000 0.278 115 L C 0.300 177.332 176.870 0.269 0.000 1.023 115 L CA 0.107 55.046 54.840 0.164 0.000 0.811 115 L CB 1.844 43.978 42.059 0.125 0.000 1.249 115 L HN 0.480 nan 8.230 nan 0.000 0.431 116 T N 4.053 118.708 114.554 0.168 0.000 2.815 116 T HA 0.532 4.879 4.350 -0.005 0.000 0.289 116 T C -2.195 172.561 174.700 0.094 0.000 1.000 116 T CA -0.845 61.316 62.100 0.100 0.000 0.958 116 T CB 2.059 70.973 68.868 0.076 0.000 0.944 116 T HN 0.435 nan 8.240 nan 0.000 0.442 117 P HA 0.404 nan 4.420 nan 0.000 0.280 117 P C 0.560 177.881 177.300 0.035 0.000 1.272 117 P CA -0.571 62.609 63.100 0.134 0.000 0.819 117 P CB 1.317 33.092 31.700 0.125 0.000 1.122 118 H N 0.050 119.206 119.070 0.144 0.000 2.357 118 H HA 0.029 4.582 4.556 -0.005 0.000 0.301 118 H C 0.053 175.420 175.328 0.066 0.000 1.082 118 H CA 1.336 57.443 56.048 0.098 0.000 1.342 118 H CB 0.177 29.992 29.762 0.088 0.000 1.389 118 H HN 0.503 nan 8.280 nan 0.000 0.511 119 N N -0.922 117.878 118.700 0.167 0.000 2.478 119 N HA 0.135 4.872 4.740 -0.005 0.000 0.291 119 N C -1.900 173.507 175.510 -0.172 0.000 1.090 119 N CA -0.470 52.609 53.050 0.048 0.000 0.911 119 N CB 2.040 40.538 38.487 0.018 0.000 1.546 119 N HN 0.077 nan 8.380 nan 0.000 0.500 120 Y N 1.413 121.624 120.300 -0.148 0.000 2.344 120 Y HA 0.312 4.860 4.550 -0.004 0.000 0.328 120 Y C -0.607 175.474 175.900 0.302 0.000 1.067 120 Y CA -0.394 57.594 58.100 -0.187 0.000 1.247 120 Y CB 0.651 38.846 38.460 -0.442 0.000 1.113 120 Y HN 0.744 nan 8.280 nan 0.000 0.465 121 H N 3.879 122.986 119.070 0.062 0.000 2.488 121 H HA 0.117 4.670 4.556 -0.004 0.000 0.294 121 H C -0.218 175.025 175.328 -0.140 0.000 1.088 121 H CA -0.229 55.818 56.048 -0.001 0.000 1.086 121 H CB 0.449 30.242 29.762 0.052 0.000 1.569 121 H HN 0.715 nan 8.280 nan 0.000 0.548 122 D N 2.458 122.660 120.400 -0.330 0.000 2.704 122 D HA -0.150 4.487 4.640 -0.005 0.000 0.232 122 D C -0.030 176.250 176.300 -0.033 0.000 1.183 122 D CA 0.968 54.889 54.000 -0.132 0.000 0.647 122 D CB -0.520 40.360 40.800 0.133 0.000 1.013 122 D HN 0.533 nan 8.370 nan 0.000 0.415 123 S N -1.852 113.806 115.700 -0.069 0.000 2.718 123 S HA 0.766 5.233 4.470 -0.005 0.000 0.300 123 S C 1.501 176.114 174.600 0.020 0.000 1.117 123 S CA -0.171 57.999 58.200 -0.050 0.000 1.002 123 S CB 2.149 65.259 63.200 -0.150 0.000 1.092 123 S HN 0.131 nan 8.310 nan 0.000 0.542 124 A N 0.964 123.792 122.820 0.012 0.000 1.908 124 A HA -0.094 4.223 4.320 -0.005 0.000 0.218 124 A C 1.903 179.563 177.584 0.127 0.000 1.181 124 A CA 2.023 54.094 52.037 0.057 0.000 0.627 124 A CB -1.290 17.720 19.000 0.017 0.000 0.818 124 A HN 0.907 nan 8.150 nan 0.000 0.445 125 E N -0.565 119.674 120.200 0.065 0.000 2.031 125 E HA -0.162 4.186 4.350 -0.005 0.000 0.193 125 E C 1.864 178.626 176.600 0.271 0.000 0.994 125 E CA 1.679 58.141 56.400 0.103 0.000 0.800 125 E CB -0.547 29.139 29.700 -0.023 0.000 0.752 125 E HN 0.847 nan 8.360 nan 0.000 0.447 126 H N -0.842 118.321 119.070 0.155 0.000 2.290 126 H HA -0.141 4.412 4.556 -0.005 0.000 0.298 126 H C 2.290 177.977 175.328 0.598 0.000 1.087 126 H CA 1.282 57.513 56.048 0.305 0.000 1.291 126 H CB -0.061 29.659 29.762 -0.070 0.000 1.369 126 H HN 0.243 nan 8.280 nan 0.000 0.492 127 H N 1.458 120.801 119.070 0.456 0.000 2.353 127 H HA -0.150 4.404 4.556 -0.004 0.000 0.298 127 H C 2.494 178.107 175.328 0.475 0.000 1.103 127 H CA 1.887 58.270 56.048 0.558 0.000 1.293 127 H CB -0.061 29.899 29.762 0.330 0.000 1.372 127 H HN 0.271 nan 8.280 nan 0.000 0.501 128 R N -0.564 120.233 120.500 0.496 0.000 2.066 128 R HA -0.152 4.185 4.340 -0.005 0.000 0.232 128 R C 2.476 178.984 176.300 0.345 0.000 1.131 128 R CA 1.479 57.810 56.100 0.386 0.000 0.955 128 R CB -0.666 29.803 30.300 0.281 0.000 0.851 128 R HN 0.277 nan 8.270 nan 0.000 0.432 129 F N 0.932 121.000 119.950 0.197 0.000 2.043 129 F HA -0.253 4.271 4.527 -0.005 0.000 0.297 129 F C 1.707 177.487 175.800 -0.033 0.000 1.121 129 F CA 1.937 59.947 58.000 0.016 0.000 1.199 129 F CB -0.636 38.280 39.000 -0.140 0.000 0.968 129 F HN -0.013 nan 8.300 nan 0.000 0.478 130 F N -0.994 119.058 119.950 0.170 0.000 2.234 130 F HA -0.128 4.396 4.527 -0.005 0.000 0.299 130 F C 2.220 177.879 175.800 -0.234 0.000 1.087 130 F CA 1.197 59.148 58.000 -0.082 0.000 1.340 130 F CB -1.127 37.788 39.000 -0.142 0.000 1.031 130 F HN 0.072 nan 8.300 nan 0.000 0.500 131 F N 1.259 121.134 119.950 -0.125 0.000 2.202 131 F HA -0.177 4.348 4.527 -0.004 0.000 0.301 131 F C 2.071 177.819 175.800 -0.085 0.000 1.082 131 F CA 1.673 59.567 58.000 -0.177 0.000 1.313 131 F CB -0.373 38.560 39.000 -0.110 0.000 1.024 131 F HN -0.008 nan 8.300 nan 0.000 0.495 132 E N -1.583 118.570 120.200 -0.079 0.000 2.102 132 E HA -0.160 4.187 4.350 -0.005 0.000 0.190 132 E C 2.135 178.619 176.600 -0.193 0.000 0.971 132 E CA 0.683 56.988 56.400 -0.159 0.000 0.821 132 E CB -0.394 29.248 29.700 -0.096 0.000 0.777 132 E HN 0.517 nan 8.360 nan 0.000 0.460 133 H N -0.783 118.040 119.070 -0.412 0.000 2.423 133 H HA -0.091 4.462 4.556 -0.005 0.000 0.297 133 H C 1.492 176.761 175.328 -0.099 0.000 1.075 133 H CA 0.744 56.579 56.048 -0.355 0.000 1.342 133 H CB 0.181 29.586 29.762 -0.596 0.000 1.395 133 H HN 0.149 nan 8.280 nan 0.000 0.530 134 F N 0.784 120.549 119.950 -0.308 0.000 2.307 134 F HA -0.164 4.361 4.527 -0.004 0.000 0.301 134 F C 2.562 178.187 175.800 -0.293 0.000 1.076 134 F CA 1.122 58.936 58.000 -0.310 0.000 1.383 134 F CB -0.582 38.240 39.000 -0.297 0.000 1.055 134 F HN 0.106 nan 8.300 nan 0.000 0.526 135 T N -0.822 113.646 114.554 -0.143 0.000 2.857 135 T HA -0.095 4.252 4.350 -0.005 0.000 0.266 135 T C 2.326 176.918 174.700 -0.180 0.000 1.048 135 T CA 1.187 63.192 62.100 -0.158 0.000 1.139 135 T CB -0.351 68.419 68.868 -0.164 0.000 0.874 135 T HN 0.023 nan 8.240 nan 0.000 0.455 136 V N 1.733 121.496 119.914 -0.251 0.000 2.307 136 V HA -0.133 3.984 4.120 -0.005 0.000 0.245 136 V C 2.552 178.463 176.094 -0.304 0.000 1.045 136 V CA 1.340 63.475 62.300 -0.274 0.000 1.024 136 V CB -0.384 31.224 31.823 -0.360 0.000 0.651 136 V HN 0.350 nan 8.190 nan 0.000 0.449 137 K N 0.842 120.983 120.400 -0.433 0.000 2.025 137 K HA -0.042 4.275 4.320 -0.005 0.000 0.207 137 K C 2.315 178.766 176.600 -0.249 0.000 1.049 137 K CA 1.492 57.549 56.287 -0.383 0.000 0.933 137 K CB -1.263 30.896 32.500 -0.567 0.000 0.714 137 K HN 0.497 nan 8.250 nan 0.000 0.438 138 G N 2.205 110.872 108.800 -0.222 0.000 2.469 138 G HA2 -0.289 3.668 3.960 -0.005 0.000 0.220 138 G HA3 -0.289 3.668 3.960 -0.005 0.000 0.220 138 G C 1.582 176.494 174.900 0.019 0.000 1.136 138 G CA 0.932 45.990 45.100 -0.071 0.000 0.759 138 G HN 0.334 nan 8.290 nan 0.000 0.562 139 K N 0.128 120.492 120.400 -0.060 0.000 2.103 139 K HA 0.020 4.337 4.320 -0.005 0.000 0.204 139 K C 2.427 178.997 176.600 -0.051 0.000 1.052 139 K CA 0.973 57.224 56.287 -0.061 0.000 0.945 139 K CB -0.098 32.351 32.500 -0.085 0.000 0.722 139 K HN 0.364 nan 8.250 nan 0.000 0.443 140 E N 0.801 120.958 120.200 -0.072 0.000 2.085 140 E HA -0.205 4.143 4.350 -0.005 0.000 0.194 140 E C 2.057 178.645 176.600 -0.020 0.000 0.994 140 E CA 1.139 57.502 56.400 -0.061 0.000 0.801 140 E CB -0.122 29.522 29.700 -0.093 0.000 0.743 140 E HN 0.318 nan 8.360 nan 0.000 0.453 141 A N 1.501 124.329 122.820 0.013 0.000 1.902 141 A HA -0.136 4.181 4.320 -0.005 0.000 0.217 141 A C 2.392 180.135 177.584 0.265 0.000 1.181 141 A CA 1.702 53.792 52.037 0.088 0.000 0.623 141 A CB -0.637 18.373 19.000 0.017 0.000 0.818 141 A HN 0.302 nan 8.150 nan 0.000 0.443 142 A N 0.032 123.008 122.820 0.259 0.000 1.865 142 A HA -0.200 4.118 4.320 -0.005 0.000 0.217 142 A C 2.253 179.770 177.584 -0.113 0.000 1.191 142 A CA 1.626 53.610 52.037 -0.089 0.000 0.623 142 A CB -0.544 18.227 19.000 -0.382 0.000 0.826 142 A HN 0.558 nan 8.150 nan 0.000 0.444 143 R N -0.543 119.907 120.500 -0.084 0.000 2.091 143 R HA -0.116 4.221 4.340 -0.005 0.000 0.238 143 R C 2.492 178.766 176.300 -0.044 0.000 1.136 143 R CA 1.246 57.298 56.100 -0.079 0.000 0.959 143 R CB -0.566 29.699 30.300 -0.059 0.000 0.856 143 R HN 0.528 nan 8.270 nan 0.000 0.437 144 A N 0.877 123.690 122.820 -0.011 0.000 1.883 144 A HA -0.243 4.074 4.320 -0.005 0.000 0.217 144 A C 2.457 180.050 177.584 0.014 0.000 1.186 144 A CA 1.660 53.699 52.037 0.003 0.000 0.624 144 A CB -1.133 17.871 19.000 0.007 0.000 0.822 144 A HN 0.572 nan 8.150 nan 0.000 0.444 145 C N -1.117 118.207 119.300 0.040 0.000 2.413 145 C HA -0.067 4.390 4.460 -0.005 0.000 0.276 145 C C 2.667 177.647 174.990 -0.017 0.000 1.236 145 C CA 1.433 60.481 59.018 0.049 0.000 1.735 145 C CB -1.322 26.505 27.740 0.145 0.000 2.031 145 C HN 0.400 nan 8.230 nan 0.000 0.474 146 V N 0.338 120.179 119.914 -0.121 0.000 2.548 146 V HA -0.135 3.983 4.120 -0.005 0.000 0.249 146 V C 2.382 178.480 176.094 0.005 0.000 1.055 146 V CA 2.234 64.462 62.300 -0.120 0.000 1.065 146 V CB -0.640 31.047 31.823 -0.227 0.000 0.681 146 V HN 0.599 nan 8.190 nan 0.000 0.462 147 E N -0.385 119.811 120.200 -0.006 0.000 2.028 147 E HA -0.193 4.154 4.350 -0.005 0.000 0.190 147 E C 2.097 178.715 176.600 0.031 0.000 0.984 147 E CA 1.346 57.754 56.400 0.013 0.000 0.800 147 E CB -0.168 29.533 29.700 0.001 0.000 0.758 147 E HN 0.442 nan 8.360 nan 0.000 0.448 148 I N 0.987 121.576 120.570 0.032 0.000 2.286 148 I HA -0.219 3.948 4.170 -0.005 0.000 0.248 148 I C 1.870 178.020 176.117 0.056 0.000 1.115 148 I CA 1.194 62.517 61.300 0.038 0.000 1.392 148 I CB -0.121 37.900 38.000 0.035 0.000 1.065 148 I HN 0.124 nan 8.210 nan 0.000 0.418 149 L N 0.012 121.285 121.223 0.083 0.000 2.012 149 L HA -0.227 4.110 4.340 -0.005 0.000 0.210 149 L C 2.579 179.503 176.870 0.091 0.000 1.073 149 L CA 1.595 56.501 54.840 0.110 0.000 0.748 149 L CB -0.847 41.328 42.059 0.194 0.000 0.891 149 L HN 0.314 nan 8.230 nan 0.000 0.431 150 A N -0.469 122.406 122.820 0.091 0.000 1.968 150 A HA -0.074 4.244 4.320 -0.005 0.000 0.217 150 A C 2.485 180.096 177.584 0.045 0.000 1.169 150 A CA 1.375 53.453 52.037 0.069 0.000 0.638 150 A CB -0.536 18.506 19.000 0.071 0.000 0.812 150 A HN 0.415 nan 8.150 nan 0.000 0.446 151 A N -0.080 122.764 122.820 0.040 0.000 1.902 151 A HA -0.169 4.149 4.320 -0.005 0.000 0.217 151 A C 2.218 179.818 177.584 0.027 0.000 1.181 151 A CA 1.565 53.620 52.037 0.028 0.000 0.623 151 A CB -0.461 18.554 19.000 0.025 0.000 0.818 151 A HN 0.508 nan 8.150 nan 0.000 0.443 152 R N -0.849 119.671 120.500 0.032 0.000 2.152 152 R HA -0.081 4.256 4.340 -0.005 0.000 0.232 152 R C 2.303 178.618 176.300 0.025 0.000 1.117 152 R CA 1.361 57.478 56.100 0.028 0.000 0.981 152 R CB -0.290 30.030 30.300 0.035 0.000 0.870 152 R HN 0.704 nan 8.270 nan 0.000 0.451 153 E N 0.831 121.048 120.200 0.027 0.000 2.347 153 E HA -0.108 4.239 4.350 -0.005 0.000 0.196 153 E C 1.811 178.421 176.600 0.016 0.000 1.008 153 E CA 1.454 57.866 56.400 0.020 0.000 0.852 153 E CB -0.557 29.156 29.700 0.023 0.000 0.783 153 E HN 0.564 nan 8.360 nan 0.000 0.505 154 K N 0.152 120.562 120.400 0.017 0.000 2.444 154 K HA 0.455 4.773 4.320 -0.005 0.000 0.193 154 K C 0.802 177.409 176.600 0.011 0.000 1.024 154 K CA 0.418 56.713 56.287 0.013 0.000 1.077 154 K CB -0.326 32.183 32.500 0.014 0.000 0.833 154 K HN 0.534 nan 8.250 nan 0.000 0.517 155 I N 1.756 122.333 120.570 0.011 0.000 2.307 155 I HA 0.396 4.563 4.170 -0.005 0.000 0.289 155 I C 0.713 176.834 176.117 0.008 0.000 1.021 155 I CA -1.010 60.296 61.300 0.009 0.000 1.224 155 I CB 1.448 39.455 38.000 0.010 0.000 1.376 155 I HN 0.307 nan 8.210 nan 0.000 0.470 156 A N 0.000 122.823 122.820 0.006 0.000 2.254 156 A HA 0.000 4.317 4.320 -0.005 0.000 0.244 156 A CA 0.000 52.039 52.037 0.004 0.000 0.836 156 A CB 0.000 19.002 19.000 0.003 0.000 0.831 156 A HN 0.000 nan 8.150 nan 0.000 0.486