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 1mg3_1_F DATA FIRST_RESID 7 DATA SEQUENCE TDPRAKWVPQ DNDIQAcDYW RHcSIDGNIc DCSGGSLTNC PPGTKLATAS DATA SEQUENCE XVAScYNPTD GQSYLIAYRD CCGYNVSGRC PcLNTEGELP VYRPEFANDI DATA SEQUENCE IWCFGAEDDA MTYHcTISPI VGKAS 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 7 T HA 0.000 nan 4.350 nan 0.000 0.228 7 T C 0.000 174.719 174.700 0.032 0.000 1.109 7 T CA 0.000 62.116 62.100 0.027 0.000 1.349 7 T CB 0.000 68.887 68.868 0.032 0.000 0.612 8 D N 1.831 122.252 120.400 0.034 0.000 2.313 8 D HA 0.416 5.055 4.640 -0.001 0.000 0.239 8 D C -0.729 175.601 176.300 0.051 0.000 1.142 8 D CA -2.291 51.731 54.000 0.037 0.000 0.847 8 D CB 1.503 42.322 40.800 0.032 0.000 1.082 8 D HN 0.322 nan 8.370 nan 0.000 0.480 9 P HA -0.073 nan 4.420 nan 0.000 0.219 9 P C 0.927 178.265 177.300 0.063 0.000 1.150 9 P CA 0.644 63.780 63.100 0.060 0.000 0.814 9 P CB 0.542 32.268 31.700 0.044 0.000 0.787 10 R N -0.256 120.274 120.500 0.050 0.000 2.240 10 R HA 0.264 4.604 4.340 -0.001 0.000 0.203 10 R C 1.251 177.585 176.300 0.055 0.000 1.011 10 R CA 0.067 56.194 56.100 0.046 0.000 1.007 10 R CB -0.246 30.073 30.300 0.032 0.000 0.911 10 R HN 0.148 nan 8.270 nan 0.000 0.468 11 A N 1.926 124.782 122.820 0.060 0.000 2.425 11 A HA 0.051 4.371 4.320 -0.001 0.000 0.242 11 A C -0.013 177.627 177.584 0.093 0.000 1.077 11 A CA -0.262 51.812 52.037 0.062 0.000 0.781 11 A CB 0.215 19.244 19.000 0.049 0.000 1.020 11 A HN 0.170 nan 8.150 nan 0.000 0.494 12 K N 0.505 120.957 120.400 0.086 0.000 2.518 12 K HA -0.063 4.257 4.320 -0.001 0.000 0.276 12 K C -0.637 176.074 176.600 0.185 0.000 0.974 12 K CA 0.112 56.473 56.287 0.123 0.000 0.986 12 K CB 0.258 32.809 32.500 0.085 0.000 0.901 12 K HN 0.653 nan 8.250 nan 0.000 0.497 13 W N 4.845 126.166 121.300 0.035 0.000 2.356 13 W HA 0.211 4.871 4.660 -0.000 0.000 0.311 13 W C -1.057 175.502 176.519 0.067 0.000 1.328 13 W CA -0.332 57.046 57.345 0.055 0.000 1.251 13 W CB 0.605 30.104 29.460 0.065 0.000 1.280 13 W HN 0.140 nan 8.180 nan 0.000 0.524 14 V N 10.134 129.840 119.914 -0.347 0.000 2.293 14 V HA 0.245 4.365 4.120 -0.001 0.000 0.275 14 V C -1.504 174.193 176.094 -0.662 0.000 1.021 14 V CA -1.873 60.227 62.300 -0.335 0.000 0.815 14 V CB 0.549 32.265 31.823 -0.179 0.000 1.025 14 V HN 0.441 nan 8.190 nan 0.000 0.448 15 P HA 0.324 nan 4.420 nan 0.000 0.272 15 P C -1.120 176.039 177.300 -0.235 0.000 1.223 15 P CA -0.281 62.433 63.100 -0.643 0.000 0.784 15 P CB 1.187 32.765 31.700 -0.203 0.000 0.923 16 Q N -0.029 119.702 119.800 -0.115 0.000 2.456 16 Q HA 0.561 4.900 4.340 -0.001 0.000 0.283 16 Q C -1.324 174.789 176.000 0.188 0.000 1.084 16 Q CA -0.618 55.197 55.803 0.019 0.000 0.801 16 Q CB 1.178 29.933 28.738 0.028 0.000 1.434 16 Q HN 0.191 nan 8.270 nan 0.000 0.419 17 D N 0.300 120.816 120.400 0.193 0.000 2.963 17 D HA 0.260 4.899 4.640 -0.001 0.000 0.361 17 D C -0.706 175.770 176.300 0.294 0.000 1.317 17 D CA -0.138 54.081 54.000 0.365 0.000 0.832 17 D CB -0.144 40.736 40.800 0.133 0.000 1.135 17 D HN 0.708 nan 8.370 nan 0.000 0.476 18 N N -0.711 118.145 118.700 0.260 0.000 2.036 18 N HA 0.133 4.872 4.740 -0.001 0.000 0.228 18 N C -0.928 174.617 175.510 0.059 0.000 1.368 18 N CA -0.403 52.723 53.050 0.127 0.000 0.846 18 N CB 0.719 39.252 38.487 0.078 0.000 1.145 18 N HN -0.037 nan 8.380 nan 0.000 0.502 19 D N 0.842 121.270 120.400 0.046 0.000 2.354 19 D HA 0.113 4.752 4.640 -0.001 0.000 0.230 19 D C 0.429 176.601 176.300 -0.213 0.000 1.361 19 D CA -0.540 53.425 54.000 -0.058 0.000 0.992 19 D CB 0.976 41.785 40.800 0.015 0.000 1.409 19 D HN 0.234 nan 8.370 nan 0.000 0.573 20 I N 0.253 120.533 120.570 -0.483 0.000 3.334 20 I HA 0.041 4.210 4.170 -0.001 0.000 0.282 20 I C 0.890 176.963 176.117 -0.074 0.000 1.313 20 I CA 0.583 61.470 61.300 -0.689 0.000 1.396 20 I CB 0.100 37.661 38.000 -0.731 0.000 1.054 20 I HN 0.183 nan 8.210 nan 0.000 0.495 21 Q N 1.488 121.272 119.800 -0.026 0.000 2.319 21 Q HA 0.407 4.747 4.340 -0.001 0.000 0.202 21 Q C 0.618 176.668 176.000 0.083 0.000 0.896 21 Q CA -0.066 55.760 55.803 0.038 0.000 0.942 21 Q CB 0.758 29.498 28.738 0.004 0.000 1.083 21 Q HN 0.681 nan 8.270 nan 0.000 0.510 22 A N -0.396 122.506 122.820 0.138 0.000 2.303 22 A HA 0.208 4.527 4.320 -0.001 0.000 0.317 22 A C 0.777 178.537 177.584 0.293 0.000 1.149 22 A CA -0.627 51.509 52.037 0.166 0.000 0.822 22 A CB 0.805 19.889 19.000 0.140 0.000 1.131 22 A HN 0.388 nan 8.150 nan 0.000 0.493 23 c N 0.651 119.398 118.600 0.245 0.000 2.437 23 c HA -0.035 4.535 4.570 -0.001 0.000 0.283 23 c C 1.508 175.909 174.090 0.518 0.000 1.424 23 c CA 0.973 57.500 56.329 0.330 0.000 1.782 23 c CB -1.218 41.431 42.510 0.233 0.000 1.833 23 c HN 0.892 nan 8.230 nan 0.000 0.532 24 D N -1.026 119.580 120.400 0.343 0.000 2.325 24 D HA -0.044 4.595 4.640 -0.001 0.000 0.225 24 D C 0.305 176.678 176.300 0.121 0.000 1.096 24 D CA -0.358 53.712 54.000 0.117 0.000 0.844 24 D CB -0.662 40.050 40.800 -0.146 0.000 0.925 24 D HN 0.502 nan 8.370 nan 0.000 0.513 25 Y N 2.599 123.048 120.300 0.247 0.000 2.526 25 Y HA 0.058 4.607 4.550 -0.001 0.000 0.330 25 Y C 1.716 177.750 175.900 0.223 0.000 1.156 25 Y CA -1.252 56.923 58.100 0.125 0.000 1.419 25 Y CB 0.527 38.971 38.460 -0.026 0.000 1.250 25 Y HN 0.129 nan 8.280 nan 0.000 0.540 26 W N 6.450 127.443 121.300 -0.512 0.000 2.331 26 W HA -0.223 4.437 4.660 0.001 0.000 0.291 26 W C 0.690 177.135 176.519 -0.123 0.000 1.214 26 W CA 1.698 58.930 57.345 -0.188 0.000 1.228 26 W CB -0.418 28.867 29.460 -0.291 0.000 1.135 26 W HN 0.595 nan 8.180 nan 0.000 0.537 27 R N 0.061 119.676 120.500 -1.475 0.000 2.307 27 R HA -0.054 4.285 4.340 -0.001 0.000 0.199 27 R C 1.026 177.216 176.300 -0.185 0.000 1.000 27 R CA 0.733 56.212 56.100 -1.035 0.000 1.023 27 R CB -0.742 28.843 30.300 -1.192 0.000 0.908 27 R HN 0.351 nan 8.270 nan 0.000 0.473 28 H N 0.326 119.462 119.070 0.110 0.000 2.524 28 H HA 0.048 4.604 4.556 -0.000 0.000 0.280 28 H C 1.984 177.301 175.328 -0.017 0.000 1.018 28 H CA -0.434 55.755 56.048 0.234 0.000 1.165 28 H CB -0.476 29.464 29.762 0.296 0.000 1.411 28 H HN 0.305 nan 8.280 nan 0.000 0.569 29 c N -0.567 117.961 118.600 -0.120 0.000 2.400 29 c HA -0.014 4.556 4.570 -0.001 0.000 0.291 29 c C 1.704 175.452 174.090 -0.570 0.000 1.372 29 c CA 0.905 56.678 56.329 -0.927 0.000 1.800 29 c CB -0.781 41.357 42.510 -0.621 0.000 1.869 29 c HN 0.396 nan 8.230 nan 0.000 0.533 30 S N -0.822 114.696 115.700 -0.303 0.000 2.941 30 S HA 0.430 4.899 4.470 -0.001 0.000 0.248 30 S C -0.268 173.782 174.600 -0.916 0.000 0.962 30 S CA -0.540 57.393 58.200 -0.444 0.000 1.092 30 S CB -0.456 62.637 63.200 -0.179 0.000 1.113 30 S HN 0.612 nan 8.310 nan 0.000 0.512 31 I N 1.755 121.886 120.570 -0.732 0.000 2.532 31 I HA 0.482 4.652 4.170 -0.001 0.000 0.292 31 I C -0.866 175.045 176.117 -0.344 0.000 1.014 31 I CA -0.176 60.734 61.300 -0.649 0.000 1.340 31 I CB 1.017 38.884 38.000 -0.221 0.000 1.422 31 I HN 0.196 nan 8.210 nan 0.000 0.528 32 D N 4.631 124.874 120.400 -0.261 0.000 2.757 32 D HA 0.669 5.309 4.640 -0.001 0.000 0.249 32 D C -0.135 176.052 176.300 -0.188 0.000 1.168 32 D CA 0.664 54.541 54.000 -0.204 0.000 0.870 32 D CB 1.662 42.334 40.800 -0.213 0.000 1.411 32 D HN 0.884 nan 8.370 nan 0.000 0.525 33 G N 3.678 112.394 108.800 -0.140 0.000 2.541 33 G HA2 -0.091 3.869 3.960 -0.001 0.000 0.208 33 G HA3 -0.091 3.869 3.960 -0.001 0.000 0.208 33 G C -1.068 173.884 174.900 0.087 0.000 1.191 33 G CA -0.658 44.419 45.100 -0.038 0.000 1.217 33 G HN 0.610 nan 8.290 nan 0.000 0.566 34 N N 0.131 118.950 118.700 0.199 0.000 2.240 34 N HA 0.539 5.279 4.740 -0.001 0.000 0.302 34 N C -0.678 174.820 175.510 -0.021 0.000 1.106 34 N CA -0.627 52.444 53.050 0.035 0.000 0.778 34 N CB 2.303 40.775 38.487 -0.025 0.000 1.431 34 N HN 0.480 nan 8.380 nan 0.000 0.479 35 I N 1.607 122.132 120.570 -0.075 0.000 2.421 35 I HA 0.031 4.201 4.170 -0.001 0.000 0.291 35 I C 1.550 177.637 176.117 -0.051 0.000 1.089 35 I CA -0.469 60.779 61.300 -0.086 0.000 1.354 35 I CB 0.213 38.145 38.000 -0.113 0.000 1.413 35 I HN 0.586 nan 8.210 nan 0.000 0.513 36 c N 3.656 122.239 118.600 -0.030 0.000 2.396 36 c HA -0.229 4.341 4.570 -0.001 0.000 0.277 36 c C 2.326 176.410 174.090 -0.009 0.000 1.231 36 c CA 1.321 57.633 56.329 -0.027 0.000 1.775 36 c CB -1.030 41.481 42.510 0.001 0.000 2.036 36 c HN 0.890 nan 8.230 nan 0.000 0.484 37 D N -0.708 119.691 120.400 -0.000 0.000 2.389 37 D HA -0.118 4.522 4.640 -0.001 0.000 0.221 37 D C 1.402 177.699 176.300 -0.006 0.000 0.974 37 D CA 0.891 54.889 54.000 -0.003 0.000 0.923 37 D CB -0.142 40.654 40.800 -0.007 0.000 0.892 37 D HN 0.548 nan 8.370 nan 0.000 0.518 38 C N -0.390 118.903 119.300 -0.012 0.000 2.855 38 C HA 0.297 4.757 4.460 -0.001 0.000 0.279 38 C C 1.385 176.376 174.990 0.002 0.000 1.270 38 C CA 0.282 59.295 59.018 -0.009 0.000 1.702 38 C CB -1.053 26.676 27.740 -0.018 0.000 1.949 38 C HN 0.410 nan 8.230 nan 0.000 0.618 39 S N -1.211 114.499 115.700 0.017 0.000 3.031 39 S HA 0.487 4.956 4.470 -0.001 0.000 0.253 39 S C 0.850 175.503 174.600 0.088 0.000 0.996 39 S CA 0.634 58.877 58.200 0.071 0.000 1.098 39 S CB 0.079 63.345 63.200 0.111 0.000 1.042 39 S HN 0.833 nan 8.310 nan 0.000 0.593 40 G N -0.052 108.773 108.800 0.042 0.000 2.211 40 G HA2 -0.012 3.948 3.960 -0.001 0.000 0.201 40 G HA3 -0.012 3.948 3.960 -0.001 0.000 0.201 40 G C 0.548 175.452 174.900 0.006 0.000 0.997 40 G CA -0.114 45.000 45.100 0.025 0.000 0.652 40 G HN 1.084 nan 8.290 nan 0.000 0.500 41 G N -0.139 108.666 108.800 0.008 0.000 2.641 41 G HA2 0.840 4.800 3.960 -0.001 0.000 0.239 41 G HA3 0.840 4.800 3.960 -0.001 0.000 0.239 41 G C 0.338 175.235 174.900 -0.005 0.000 1.402 41 G CA 0.855 45.953 45.100 -0.004 0.000 1.046 41 G HN 1.666 nan 8.290 nan 0.000 0.565 42 S N -2.107 113.590 115.700 -0.005 0.000 2.732 42 S HA 0.398 4.868 4.470 -0.001 0.000 0.293 42 S C 1.194 175.795 174.600 0.002 0.000 1.159 42 S CA -0.598 57.597 58.200 -0.008 0.000 0.847 42 S CB 1.120 64.312 63.200 -0.013 0.000 1.169 42 S HN 0.516 nan 8.310 nan 0.000 0.501 43 L N 0.890 122.108 121.223 -0.007 0.000 2.089 43 L HA -0.106 4.233 4.340 -0.001 0.000 0.213 43 L C 1.878 178.761 176.870 0.021 0.000 1.079 43 L CA 2.429 57.276 54.840 0.011 0.000 0.758 43 L CB -0.718 41.322 42.059 -0.030 0.000 0.891 43 L HN 1.089 nan 8.230 nan 0.000 0.433 44 T N -4.895 109.659 114.554 -0.000 0.000 3.170 44 T HA 0.241 4.591 4.350 -0.001 0.000 0.288 44 T C 0.096 174.792 174.700 -0.006 0.000 0.992 44 T CA -0.548 61.548 62.100 -0.007 0.000 0.909 44 T CB -0.099 68.755 68.868 -0.022 0.000 1.133 44 T HN 0.230 nan 8.240 nan 0.000 0.530 45 N N -0.178 118.519 118.700 -0.005 0.000 2.229 45 N HA 0.592 5.331 4.740 -0.001 0.000 0.298 45 N C -1.053 174.449 175.510 -0.013 0.000 1.114 45 N CA -0.770 52.273 53.050 -0.011 0.000 0.776 45 N CB 1.645 40.123 38.487 -0.016 0.000 1.501 45 N HN 0.149 nan 8.380 nan 0.000 0.474 46 C N 1.668 120.953 119.300 -0.025 0.000 2.657 46 C HA 0.365 4.825 4.460 -0.001 0.000 0.404 46 C C -1.826 173.127 174.990 -0.060 0.000 1.291 46 C CA -0.653 58.340 59.018 -0.041 0.000 2.218 46 C CB -0.173 27.528 27.740 -0.064 0.000 2.687 46 C HN 0.571 nan 8.230 nan 0.000 0.634 47 P HA 0.280 nan 4.420 nan 0.000 0.276 47 P C -2.576 174.623 177.300 -0.169 0.000 1.244 47 P CA -1.007 62.039 63.100 -0.089 0.000 0.801 47 P CB -0.157 31.517 31.700 -0.044 0.000 1.006 48 P HA 0.008 nan 4.420 nan 0.000 0.264 48 P C 1.023 178.197 177.300 -0.211 0.000 1.183 48 P CA 1.469 64.498 63.100 -0.118 0.000 0.763 48 P CB -0.051 31.619 31.700 -0.050 0.000 0.807 49 G N 1.412 110.103 108.800 -0.182 0.000 2.267 49 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.257 49 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.257 49 G C 0.455 175.103 174.900 -0.419 0.000 0.998 49 G CA 0.519 45.499 45.100 -0.200 0.000 0.620 49 G HN 0.831 nan 8.290 nan 0.000 0.529 50 T N -1.164 113.044 114.554 -0.576 0.000 2.847 50 T HA 0.688 5.038 4.350 -0.001 0.000 0.279 50 T C -0.201 174.354 174.700 -0.242 0.000 0.984 50 T CA -0.356 61.415 62.100 -0.547 0.000 0.988 50 T CB 1.989 70.515 68.868 -0.569 0.000 1.040 50 T HN 0.165 nan 8.240 nan 0.000 0.528 51 K N 1.334 121.637 120.400 -0.162 0.000 2.244 51 K HA 0.491 4.811 4.320 -0.001 0.000 0.260 51 K C -0.886 175.684 176.600 -0.051 0.000 0.951 51 K CA -1.057 55.182 56.287 -0.079 0.000 0.826 51 K CB 1.638 34.112 32.500 -0.043 0.000 1.108 51 K HN 0.598 nan 8.250 nan 0.000 0.433 52 L N 2.554 123.758 121.223 -0.032 0.000 2.281 52 L HA 0.374 4.713 4.340 -0.001 0.000 0.285 52 L C -0.147 176.735 176.870 0.019 0.000 1.074 52 L CA -0.146 54.689 54.840 -0.008 0.000 0.817 52 L CB 0.487 42.539 42.059 -0.011 0.000 1.168 52 L HN 0.767 nan 8.230 nan 0.000 0.434 53 A N 3.368 126.214 122.820 0.043 0.000 2.366 53 A HA 0.484 4.804 4.320 -0.001 0.000 0.249 53 A C 1.126 178.752 177.584 0.070 0.000 1.084 53 A CA 0.311 52.394 52.037 0.077 0.000 0.794 53 A CB 0.139 19.211 19.000 0.120 0.000 1.034 53 A HN 0.946 nan 8.150 nan 0.000 0.491 54 T N -0.880 113.725 114.554 0.086 0.000 3.045 54 T HA 0.446 4.796 4.350 -0.001 0.000 0.239 54 T C 1.013 175.736 174.700 0.038 0.000 1.008 54 T CA 0.745 62.876 62.100 0.053 0.000 1.143 54 T CB -0.554 68.345 68.868 0.051 0.000 0.894 54 T HN 1.216 nan 8.240 nan 0.000 0.451 55 A N 1.504 124.377 122.820 0.089 0.000 2.272 55 A HA 0.780 5.100 4.320 -0.001 0.000 0.275 55 A C 0.492 178.035 177.584 -0.067 0.000 1.096 55 A CA 0.049 52.094 52.037 0.014 0.000 0.822 55 A CB 0.397 19.474 19.000 0.129 0.000 1.088 55 A HN 1.338 nan 8.150 nan 0.000 0.495 59 A N 0.215 123.227 122.820 0.320 0.000 2.590 59 A HA 0.837 5.157 4.320 -0.001 0.000 0.296 59 A C -0.678 177.025 177.584 0.200 0.000 1.050 59 A CA 0.226 52.443 52.037 0.299 0.000 0.697 59 A CB 1.251 20.451 19.000 0.333 0.000 1.277 59 A HN 2.272 nan 8.150 nan 0.000 0.411 60 S N 0.560 116.348 115.700 0.147 0.000 2.411 60 S HA 0.500 4.970 4.470 -0.001 0.000 0.294 60 S C -0.238 174.481 174.600 0.199 0.000 1.115 60 S CA -0.317 57.973 58.200 0.151 0.000 1.071 60 S CB -0.897 62.359 63.200 0.093 0.000 0.967 60 S HN 0.913 nan 8.310 nan 0.000 0.488 61 c N 5.715 124.490 118.600 0.291 0.000 2.319 61 c HA 0.426 4.996 4.570 -0.001 0.000 0.335 61 c C -0.167 174.251 174.090 0.546 0.000 1.274 61 c CA -1.044 55.534 56.329 0.415 0.000 1.806 61 c CB -0.541 42.216 42.510 0.412 0.000 2.329 61 c HN 0.877 nan 8.230 nan 0.000 0.524 62 Y N 3.422 123.938 120.300 0.360 0.000 2.335 62 Y HA 0.297 4.846 4.550 -0.001 0.000 0.331 62 Y C 0.339 176.285 175.900 0.077 0.000 1.094 62 Y CA 0.110 58.327 58.100 0.196 0.000 1.253 62 Y CB 0.322 38.863 38.460 0.135 0.000 1.203 62 Y HN 0.734 nan 8.280 nan 0.000 0.508 63 N N 8.774 126.924 118.700 -0.917 0.000 2.527 63 N HA 0.244 4.983 4.740 -0.001 0.000 0.236 63 N C -2.061 172.683 175.510 -1.276 0.000 0.999 63 N CA -2.564 49.623 53.050 -1.438 0.000 0.935 63 N CB 1.321 38.817 38.487 -1.652 0.000 1.132 63 N HN 0.447 nan 8.380 nan 0.000 0.511 64 P HA -0.110 nan 4.420 nan 0.000 0.221 64 P C 0.931 178.008 177.300 -0.371 0.000 1.145 64 P CA 1.122 63.927 63.100 -0.490 0.000 0.795 64 P CB 0.425 32.017 31.700 -0.179 0.000 0.775 65 T N 0.914 115.200 114.554 -0.446 0.000 2.701 65 T HA -0.115 4.235 4.350 -0.001 0.000 0.263 65 T C 1.086 175.645 174.700 -0.234 0.000 1.040 65 T CA 2.110 64.039 62.100 -0.284 0.000 1.147 65 T CB -0.631 68.075 68.868 -0.271 0.000 0.865 65 T HN 0.364 nan 8.240 nan 0.000 0.426 66 D N -0.747 119.478 120.400 -0.291 0.000 2.431 66 D HA 0.310 4.950 4.640 -0.001 0.000 0.213 66 D C 1.308 177.502 176.300 -0.176 0.000 1.130 66 D CA 0.455 54.350 54.000 -0.175 0.000 0.834 66 D CB -0.517 40.223 40.800 -0.100 0.000 0.985 66 D HN 0.372 nan 8.370 nan 0.000 0.504 67 G N -0.005 108.614 108.800 -0.302 0.000 2.180 67 G HA2 -0.313 3.647 3.960 -0.001 0.000 0.263 67 G HA3 -0.313 3.647 3.960 -0.001 0.000 0.263 67 G C 0.156 174.999 174.900 -0.096 0.000 0.989 67 G CA 0.409 45.403 45.100 -0.176 0.000 0.692 67 G HN 0.384 nan 8.290 nan 0.000 0.526 68 Q N -0.161 119.502 119.800 -0.228 0.000 2.193 68 Q HA 0.693 5.032 4.340 -0.001 0.000 0.246 68 Q C -0.174 175.683 176.000 -0.239 0.000 0.959 68 Q CA -0.301 55.371 55.803 -0.218 0.000 0.904 68 Q CB 1.708 30.240 28.738 -0.345 0.000 1.238 68 Q HN 0.220 nan 8.270 nan 0.000 0.469 69 S N 0.773 116.323 115.700 -0.249 0.000 2.473 69 S HA 0.636 5.106 4.470 -0.001 0.000 0.307 69 S C -1.161 173.300 174.600 -0.232 0.000 1.094 69 S CA -0.525 57.648 58.200 -0.046 0.000 1.070 69 S CB 0.446 63.700 63.200 0.089 0.000 1.019 69 S HN 0.312 nan 8.310 nan 0.000 0.480 70 Y N 1.054 121.467 120.300 0.188 0.000 2.509 70 Y HA 0.596 5.145 4.550 -0.001 0.000 0.341 70 Y C -0.259 175.723 175.900 0.137 0.000 1.038 70 Y CA -1.274 56.930 58.100 0.173 0.000 1.089 70 Y CB 0.822 39.438 38.460 0.259 0.000 1.241 70 Y HN 0.466 nan 8.280 nan 0.000 0.468 71 L N 3.951 125.304 121.223 0.216 0.000 2.278 71 L HA 0.420 4.760 4.340 -0.001 0.000 0.287 71 L C -1.069 175.821 176.870 0.034 0.000 1.072 71 L CA -0.195 54.716 54.840 0.118 0.000 0.819 71 L CB -0.121 41.988 42.059 0.082 0.000 1.176 71 L HN 0.380 nan 8.230 nan 0.000 0.435 72 I N 5.084 125.613 120.570 -0.068 0.000 2.359 72 I HA 0.389 4.559 4.170 -0.001 0.000 0.294 72 I C 0.381 176.246 176.117 -0.420 0.000 0.987 72 I CA -0.584 60.519 61.300 -0.328 0.000 1.225 72 I CB 1.225 38.870 38.000 -0.593 0.000 1.366 72 I HN 0.699 nan 8.210 nan 0.000 0.466 73 A N 7.078 129.680 122.820 -0.363 0.000 2.444 73 A HA 0.414 4.734 4.320 -0.001 0.000 0.332 73 A C -0.815 176.611 177.584 -0.263 0.000 1.430 73 A CA -0.436 51.447 52.037 -0.256 0.000 0.975 73 A CB -0.443 18.462 19.000 -0.157 0.000 1.147 73 A HN 0.522 nan 8.150 nan 0.000 0.524 74 Y N 2.778 123.060 120.300 -0.029 0.000 2.518 74 Y HA 0.089 4.638 4.550 -0.001 0.000 0.337 74 Y C 1.183 177.114 175.900 0.051 0.000 1.261 74 Y CA 0.345 58.462 58.100 0.029 0.000 1.856 74 Y CB -0.295 38.205 38.460 0.067 0.000 1.798 74 Y HN 0.535 nan 8.280 nan 0.000 0.440 75 R N 1.436 122.013 120.500 0.129 0.000 2.441 75 R HA 0.155 4.495 4.340 -0.001 0.000 0.284 75 R C -0.565 175.848 176.300 0.188 0.000 1.070 75 R CA -0.590 55.589 56.100 0.133 0.000 1.047 75 R CB 0.710 31.045 30.300 0.059 0.000 1.016 75 R HN 0.402 nan 8.270 nan 0.000 0.477 76 D N 0.994 121.526 120.400 0.219 0.000 2.229 76 D HA 0.190 4.830 4.640 -0.001 0.000 0.249 76 D C -0.407 175.946 176.300 0.088 0.000 1.027 76 D CA -0.276 53.849 54.000 0.207 0.000 0.923 76 D CB 1.509 42.495 40.800 0.311 0.000 1.174 76 D HN 0.414 nan 8.370 nan 0.000 0.443 77 C N 1.986 121.294 119.300 0.015 0.000 2.273 77 C HA 0.568 5.027 4.460 -0.001 0.000 0.328 77 C C 0.517 175.472 174.990 -0.059 0.000 1.275 77 C CA -0.749 58.249 59.018 -0.033 0.000 1.704 77 C CB -0.679 27.042 27.740 -0.032 0.000 2.326 77 C HN 0.562 nan 8.230 nan 0.000 0.517 78 C N 0.852 120.118 119.300 -0.057 0.000 3.028 78 C HA 0.953 5.413 4.460 -0.001 0.000 0.338 78 C C 1.229 176.194 174.990 -0.043 0.000 1.366 78 C CA 0.394 59.392 59.018 -0.034 0.000 1.610 78 C CB 0.631 28.369 27.740 -0.003 0.000 2.063 78 C HN 1.232 nan 8.230 nan 0.000 0.463 79 G N -0.650 108.167 108.800 0.029 0.000 2.157 79 G HA2 -0.158 3.802 3.960 -0.001 0.000 0.239 79 G HA3 -0.158 3.802 3.960 -0.001 0.000 0.239 79 G C -0.646 174.408 174.900 0.256 0.000 0.982 79 G CA 0.412 45.563 45.100 0.084 0.000 0.650 79 G HN 0.649 nan 8.290 nan 0.000 0.527 80 Y N -0.280 119.964 120.300 -0.094 0.000 2.581 80 Y HA 0.673 5.223 4.550 -0.000 0.000 0.345 80 Y C 0.220 176.133 175.900 0.021 0.000 1.036 80 Y CA -2.113 55.919 58.100 -0.113 0.000 1.042 80 Y CB 1.494 39.701 38.460 -0.422 0.000 1.289 80 Y HN 0.138 nan 8.280 nan 0.000 0.471 81 N N 0.143 118.923 118.700 0.133 0.000 2.482 81 N HA 0.208 4.948 4.740 -0.001 0.000 0.260 81 N C -0.968 174.669 175.510 0.211 0.000 1.236 81 N CA -0.138 52.983 53.050 0.119 0.000 0.938 81 N CB 0.794 39.301 38.487 0.033 0.000 1.128 81 N HN 0.351 nan 8.380 nan 0.000 0.448 82 V N 2.024 122.017 119.914 0.131 0.000 2.678 82 V HA -0.127 3.992 4.120 -0.001 0.000 0.304 82 V C 1.867 177.963 176.094 0.003 0.000 1.086 82 V CA 0.704 63.042 62.300 0.063 0.000 1.246 82 V CB -0.532 31.360 31.823 0.114 0.000 0.861 82 V HN 0.854 nan 8.190 nan 0.000 0.491 83 S N 3.148 118.702 115.700 -0.243 0.000 2.383 83 S HA -0.072 4.397 4.470 -0.001 0.000 0.229 83 S C 1.845 176.414 174.600 -0.051 0.000 1.030 83 S CA 1.482 59.562 58.200 -0.199 0.000 1.002 83 S CB -0.732 62.195 63.200 -0.456 0.000 0.829 83 S HN 2.533 nan 8.310 nan 0.000 0.467 84 G N 0.977 109.750 108.800 -0.044 0.000 2.184 84 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.264 84 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.264 84 G C 0.125 175.018 174.900 -0.012 0.000 0.975 84 G CA 0.331 45.426 45.100 -0.008 0.000 0.642 84 G HN 0.643 nan 8.290 nan 0.000 0.536 85 R N -0.937 119.544 120.500 -0.031 0.000 2.514 85 R HA 0.533 4.872 4.340 -0.001 0.000 0.301 85 R C 0.654 176.939 176.300 -0.026 0.000 0.962 85 R CA -0.011 56.076 56.100 -0.021 0.000 0.882 85 R CB 1.223 31.512 30.300 -0.018 0.000 1.143 85 R HN 0.685 nan 8.270 nan 0.000 0.452 86 C N 2.604 121.897 119.300 -0.012 0.000 3.442 86 C HA -0.083 4.377 4.460 -0.001 0.000 0.288 86 C C -1.878 173.101 174.990 -0.017 0.000 1.238 86 C CA -0.666 58.346 59.018 -0.011 0.000 2.320 86 C CB -1.995 25.734 27.740 -0.018 0.000 1.459 86 C HN 0.618 nan 8.230 nan 0.000 0.544 87 P HA 0.609 nan 4.420 nan 0.000 0.284 87 P C -0.325 176.971 177.300 -0.006 0.000 1.253 87 P CA -0.054 63.043 63.100 -0.004 0.000 0.800 87 P CB 1.226 32.928 31.700 0.002 0.000 0.961 88 c N 2.721 121.308 118.600 -0.023 0.000 3.086 88 c HA 0.640 5.210 4.570 -0.001 0.000 0.311 88 c C -0.836 173.225 174.090 -0.049 0.000 1.260 88 c CA -0.409 55.910 56.329 -0.017 0.000 1.426 88 c CB 1.563 44.057 42.510 -0.026 0.000 1.826 88 c HN 0.576 nan 8.230 nan 0.000 0.474 89 L N 3.921 125.120 121.223 -0.040 0.000 2.568 89 L HA 0.558 4.898 4.340 -0.001 0.000 0.262 89 L C -1.358 175.457 176.870 -0.091 0.000 0.980 89 L CA 0.074 54.864 54.840 -0.082 0.000 0.882 89 L CB 0.537 42.555 42.059 -0.068 0.000 1.198 89 L HN 0.740 nan 8.230 nan 0.000 0.425 90 N N 1.986 120.584 118.700 -0.171 0.000 2.328 90 N HA 0.726 5.465 4.740 -0.001 0.000 0.299 90 N C -0.253 175.092 175.510 -0.275 0.000 1.179 90 N CA -0.040 52.848 53.050 -0.271 0.000 0.793 90 N CB 2.217 40.421 38.487 -0.472 0.000 1.366 90 N HN 0.543 nan 8.380 nan 0.000 0.493 91 T N -2.840 111.555 114.554 -0.264 0.000 3.672 91 T HA 0.170 4.519 4.350 -0.001 0.000 0.296 91 T C -0.400 174.197 174.700 -0.171 0.000 0.979 91 T CA -0.563 61.425 62.100 -0.188 0.000 1.013 91 T CB -0.006 68.791 68.868 -0.117 0.000 1.184 91 T HN 0.152 nan 8.240 nan 0.000 0.477 92 E N 1.914 121.970 120.200 -0.241 0.000 2.491 92 E HA 0.339 4.688 4.350 -0.001 0.000 0.250 92 E C 1.457 177.993 176.600 -0.107 0.000 1.061 92 E CA 1.047 57.350 56.400 -0.163 0.000 0.942 92 E CB 0.234 29.816 29.700 -0.198 0.000 0.957 92 E HN 0.815 nan 8.360 nan 0.000 0.480 93 G N 3.308 112.048 108.800 -0.101 0.000 2.155 93 G HA2 -0.308 3.651 3.960 -0.001 0.000 0.257 93 G HA3 -0.308 3.651 3.960 -0.001 0.000 0.257 93 G C 0.298 175.115 174.900 -0.138 0.000 0.983 93 G CA 0.313 45.327 45.100 -0.144 0.000 0.676 93 G HN 0.503 nan 8.290 nan 0.000 0.528 94 E N 0.277 120.430 120.200 -0.077 0.000 2.299 94 E HA 0.391 4.741 4.350 -0.001 0.000 0.272 94 E C 0.009 176.591 176.600 -0.029 0.000 1.043 94 E CA -0.227 56.160 56.400 -0.023 0.000 0.895 94 E CB 0.380 30.055 29.700 -0.042 0.000 1.011 94 E HN 0.184 nan 8.360 nan 0.000 0.432 95 L N 6.338 127.569 121.223 0.013 0.000 2.334 95 L HA 0.455 4.795 4.340 -0.001 0.000 0.270 95 L C -2.058 174.757 176.870 -0.092 0.000 1.018 95 L CA -2.267 52.543 54.840 -0.051 0.000 0.811 95 L CB 0.742 42.781 42.059 -0.033 0.000 1.271 95 L HN 0.447 nan 8.230 nan 0.000 0.443 96 P HA -0.042 nan 4.420 nan 0.000 0.270 96 P C 0.970 178.141 177.300 -0.215 0.000 1.227 96 P CA -0.076 62.902 63.100 -0.203 0.000 0.788 96 P CB 0.524 32.089 31.700 -0.224 0.000 0.926 97 V N 2.010 121.894 119.914 -0.049 0.000 2.688 97 V HA -0.240 3.879 4.120 -0.001 0.000 0.256 97 V C 1.412 177.536 176.094 0.051 0.000 1.084 97 V CA 1.812 64.119 62.300 0.013 0.000 1.103 97 V CB -1.528 30.321 31.823 0.043 0.000 0.688 97 V HN 0.575 nan 8.190 nan 0.000 0.480 98 Y N -0.676 119.657 120.300 0.054 0.000 2.578 98 Y HA 0.360 4.909 4.550 -0.001 0.000 0.297 98 Y C 1.346 177.287 175.900 0.069 0.000 1.176 98 Y CA -0.206 57.924 58.100 0.051 0.000 1.315 98 Y CB -0.155 38.328 38.460 0.038 0.000 1.031 98 Y HN 0.042 nan 8.280 nan 0.000 0.524 99 R N 1.738 122.143 120.500 -0.159 0.000 2.782 99 R HA 0.218 4.558 4.340 -0.001 0.000 0.293 99 R C -2.166 174.145 176.300 0.019 0.000 1.333 99 R CA -2.025 54.040 56.100 -0.058 0.000 1.479 99 R CB 0.140 30.365 30.300 -0.124 0.000 1.306 99 R HN 0.213 nan 8.270 nan 0.000 0.654 100 P HA -0.279 nan 4.420 nan 0.000 0.218 100 P C 1.029 178.417 177.300 0.148 0.000 1.154 100 P CA 1.520 64.730 63.100 0.182 0.000 0.872 100 P CB 0.237 32.072 31.700 0.224 0.000 0.790 101 E N -0.201 119.932 120.200 -0.113 0.000 2.339 101 E HA -0.193 4.157 4.350 -0.001 0.000 0.201 101 E C 0.764 176.993 176.600 -0.620 0.000 1.015 101 E CA 1.235 57.360 56.400 -0.457 0.000 0.841 101 E CB -0.902 28.379 29.700 -0.699 0.000 0.754 101 E HN 0.335 nan 8.360 nan 0.000 0.508 102 F N 0.263 120.246 119.950 0.055 0.000 2.772 102 F HA 0.441 4.968 4.527 -0.000 0.000 0.316 102 F C 0.589 176.432 175.800 0.073 0.000 1.114 102 F CA -0.470 57.558 58.000 0.047 0.000 1.191 102 F CB 0.659 39.660 39.000 0.002 0.000 1.065 102 F HN 0.002 nan 8.300 nan 0.000 0.534 103 A N 1.237 124.216 122.820 0.265 0.000 2.289 103 A HA 0.396 4.716 4.320 -0.001 0.000 0.298 103 A C 0.746 178.492 177.584 0.271 0.000 1.208 103 A CA -0.430 51.729 52.037 0.203 0.000 0.845 103 A CB -0.140 18.943 19.000 0.139 0.000 1.125 103 A HN 0.561 nan 8.150 nan 0.000 0.517 104 N N 1.118 119.891 118.700 0.122 0.000 2.273 104 N HA 0.035 4.774 4.740 -0.001 0.000 0.231 104 N C -0.856 174.618 175.510 -0.059 0.000 1.134 104 N CA -0.363 52.735 53.050 0.079 0.000 0.856 104 N CB 0.532 39.004 38.487 -0.025 0.000 1.068 104 N HN 0.503 nan 8.380 nan 0.000 0.510 105 D N 0.754 121.100 120.400 -0.089 0.000 2.367 105 D HA 0.202 4.841 4.640 -0.001 0.000 0.207 105 D C 0.628 176.792 176.300 -0.227 0.000 1.034 105 D CA 0.017 53.929 54.000 -0.146 0.000 0.861 105 D CB 0.918 41.655 40.800 -0.104 0.000 0.943 105 D HN 0.383 nan 8.370 nan 0.000 0.515 106 I N 1.825 122.203 120.570 -0.320 0.000 2.575 106 I HA -0.008 4.162 4.170 -0.001 0.000 0.285 106 I C 0.531 176.246 176.117 -0.669 0.000 1.085 106 I CA -0.378 60.580 61.300 -0.571 0.000 1.403 106 I CB 1.253 38.669 38.000 -0.973 0.000 1.409 106 I HN -0.252 nan 8.210 nan 0.000 0.557 107 I N 5.743 125.991 120.570 -0.535 0.000 2.311 107 I HA -0.008 4.162 4.170 -0.001 0.000 0.297 107 I C -0.291 175.559 176.117 -0.445 0.000 1.131 107 I CA -0.124 60.949 61.300 -0.379 0.000 1.289 107 I CB -0.577 37.266 38.000 -0.261 0.000 1.446 107 I HN 0.578 nan 8.210 nan 0.000 0.524 108 W N 5.709 126.980 121.300 -0.048 0.000 1.564 108 W HA 0.150 4.810 4.660 0.001 0.000 0.480 108 W C 0.770 177.248 176.519 -0.069 0.000 0.699 108 W CA -0.598 56.741 57.345 -0.010 0.000 1.985 108 W CB 0.353 29.870 29.460 0.095 0.000 1.738 108 W HN 0.560 nan 8.180 nan 0.000 0.218 109 C N 0.739 119.966 119.300 -0.121 0.000 3.183 109 C HA 0.198 4.657 4.460 -0.001 0.000 0.285 109 C C 0.738 175.672 174.990 -0.094 0.000 1.313 109 C CA -0.716 58.243 59.018 -0.100 0.000 1.711 109 C CB -1.376 26.271 27.740 -0.156 0.000 2.135 109 C HN 0.226 nan 8.230 nan 0.000 0.651 110 F N 1.508 121.572 119.950 0.189 0.000 2.607 110 F HA 0.395 4.921 4.527 -0.001 0.000 0.374 110 F C 1.611 177.477 175.800 0.110 0.000 1.104 110 F CA 1.836 59.925 58.000 0.147 0.000 1.296 110 F CB -0.228 38.890 39.000 0.196 0.000 1.085 110 F HN 0.422 nan 8.300 nan 0.000 0.584 111 G N 0.993 109.941 108.800 0.248 0.000 2.199 111 G HA2 -0.148 3.811 3.960 -0.001 0.000 0.254 111 G HA3 -0.148 3.811 3.960 -0.001 0.000 0.254 111 G C 0.342 175.298 174.900 0.092 0.000 0.982 111 G CA -0.190 44.998 45.100 0.147 0.000 0.632 111 G HN 1.099 nan 8.290 nan 0.000 0.529 112 A N 0.214 123.082 122.820 0.080 0.000 2.425 112 A HA 0.590 4.909 4.320 -0.001 0.000 0.242 112 A C 0.539 178.142 177.584 0.032 0.000 1.077 112 A CA 0.525 52.588 52.037 0.042 0.000 0.781 112 A CB 0.211 19.226 19.000 0.024 0.000 1.020 112 A HN 0.576 nan 8.150 nan 0.000 0.494 113 E N 0.881 121.091 120.200 0.016 0.000 2.415 113 E HA 0.247 4.596 4.350 -0.001 0.000 0.262 113 E C -0.160 176.447 176.600 0.012 0.000 1.038 113 E CA 0.740 57.147 56.400 0.012 0.000 0.921 113 E CB 0.152 29.852 29.700 0.001 0.000 0.950 113 E HN 0.570 nan 8.360 nan 0.000 0.438 114 D N 1.915 122.324 120.400 0.016 0.000 3.059 114 D HA -0.201 4.438 4.640 -0.001 0.000 0.220 114 D C -0.680 175.632 176.300 0.021 0.000 1.169 114 D CA 1.240 55.249 54.000 0.016 0.000 0.902 114 D CB -1.060 39.747 40.800 0.011 0.000 1.116 114 D HN 0.688 nan 8.370 nan 0.000 0.417 115 D N -2.479 117.938 120.400 0.029 0.000 2.911 115 D HA -0.210 4.430 4.640 -0.001 0.000 0.227 115 D C 0.487 176.798 176.300 0.019 0.000 1.164 115 D CA 1.298 55.319 54.000 0.035 0.000 0.782 115 D CB -1.491 39.332 40.800 0.039 0.000 1.094 115 D HN 0.706 nan 8.370 nan 0.000 0.425 116 A N 0.120 122.946 122.820 0.011 0.000 2.566 116 A HA 0.196 4.516 4.320 -0.001 0.000 0.245 116 A C 1.335 178.908 177.584 -0.019 0.000 1.056 116 A CA 0.596 52.634 52.037 0.003 0.000 0.757 116 A CB 0.287 19.288 19.000 0.001 0.000 0.979 116 A HN 0.181 nan 8.150 nan 0.000 0.508 117 M N 2.034 121.619 119.600 -0.024 0.000 2.340 117 M HA 0.084 4.563 4.480 -0.001 0.000 0.345 117 M C 0.574 176.854 176.300 -0.034 0.000 1.008 117 M CA 0.333 55.592 55.300 -0.068 0.000 0.987 117 M CB -0.449 32.103 32.600 -0.081 0.000 1.598 117 M HN 0.808 nan 8.290 nan 0.000 0.569 118 T N -1.330 113.231 114.554 0.012 0.000 2.882 118 T HA 0.408 4.758 4.350 -0.001 0.000 0.287 118 T C -0.617 174.142 174.700 0.099 0.000 0.992 118 T CA -0.477 61.656 62.100 0.055 0.000 1.076 118 T CB 1.621 70.525 68.868 0.060 0.000 0.961 118 T HN 0.165 nan 8.240 nan 0.000 0.490 119 Y N 2.151 122.461 120.300 0.017 0.000 2.335 119 Y HA 0.326 4.875 4.550 -0.002 0.000 0.331 119 Y C 0.943 176.911 175.900 0.113 0.000 1.094 119 Y CA -0.245 57.878 58.100 0.037 0.000 1.253 119 Y CB 0.886 39.341 38.460 -0.008 0.000 1.203 119 Y HN 1.001 nan 8.280 nan 0.000 0.508 120 H N 3.801 122.370 119.070 -0.834 0.000 2.326 120 H HA 0.299 4.854 4.556 -0.001 0.000 0.272 120 H C -0.328 174.488 175.328 -0.853 0.000 0.949 120 H CA 0.848 56.551 56.048 -0.574 0.000 1.175 120 H CB 0.453 30.063 29.762 -0.254 0.000 1.462 120 H HN 0.725 nan 8.280 nan 0.000 0.514 121 c N -1.397 116.591 118.600 -1.020 0.000 3.259 121 c HA 0.744 5.313 4.570 -0.001 0.000 0.344 121 c C -0.946 173.043 174.090 -0.168 0.000 1.401 121 c CA -0.589 55.390 56.329 -0.583 0.000 1.219 121 c CB 1.401 43.694 42.510 -0.361 0.000 1.521 121 c HN 0.418 nan 8.230 nan 0.000 0.455 122 T N 1.693 116.302 114.554 0.091 0.000 2.876 122 T HA 0.690 5.039 4.350 -0.001 0.000 0.289 122 T C -0.132 174.658 174.700 0.150 0.000 1.014 122 T CA -0.323 61.895 62.100 0.197 0.000 0.986 122 T CB 1.269 70.318 68.868 0.301 0.000 1.021 122 T HN 0.989 nan 8.240 nan 0.000 0.458 123 I N -0.877 119.784 120.570 0.151 0.000 2.793 123 I HA 0.766 4.936 4.170 -0.001 0.000 0.313 123 I C -0.201 176.002 176.117 0.143 0.000 0.998 123 I CA -0.749 60.623 61.300 0.120 0.000 1.140 123 I CB 1.764 39.798 38.000 0.056 0.000 1.327 123 I HN 0.431 nan 8.210 nan 0.000 0.491 124 S N 3.559 119.315 115.700 0.095 0.000 2.139 124 S HA 0.370 4.839 4.470 -0.001 0.000 0.183 124 S C -2.430 172.073 174.600 -0.162 0.000 1.473 124 S CA -0.907 57.271 58.200 -0.036 0.000 1.263 124 S CB -0.060 63.223 63.200 0.138 0.000 1.170 124 S HN 0.575 nan 8.310 nan 0.000 0.430 125 P HA 0.380 nan 4.420 nan 0.000 0.282 125 P C -0.552 176.649 177.300 -0.165 0.000 1.249 125 P CA -0.472 62.547 63.100 -0.133 0.000 0.806 125 P CB 1.047 32.696 31.700 -0.085 0.000 0.984 126 I N 2.583 123.083 120.570 -0.117 0.000 2.365 126 I HA 0.080 4.250 4.170 -0.001 0.000 0.291 126 I C 1.477 177.587 176.117 -0.013 0.000 1.004 126 I CA -0.455 60.810 61.300 -0.058 0.000 1.311 126 I CB 1.619 39.602 38.000 -0.027 0.000 1.401 126 I HN 0.186 nan 8.210 nan 0.000 0.491 127 V N 2.133 122.052 119.914 0.008 0.000 3.477 127 V HA 0.709 4.829 4.120 -0.001 0.000 0.297 127 V C 0.440 176.561 176.094 0.045 0.000 1.433 127 V CA 0.216 62.521 62.300 0.009 0.000 1.052 127 V CB -0.213 31.595 31.823 -0.025 0.000 0.895 127 V HN 0.949 nan 8.190 nan 0.000 0.438 128 G N -0.244 108.616 108.800 0.101 0.000 2.336 128 G HA2 0.254 4.214 3.960 -0.001 0.000 0.300 128 G HA3 0.254 4.214 3.960 -0.001 0.000 0.300 128 G C -1.528 173.453 174.900 0.136 0.000 1.375 128 G CA -0.969 44.194 45.100 0.106 0.000 0.885 128 G HN 0.170 nan 8.290 nan 0.000 0.599 129 K N -0.291 120.135 120.400 0.044 0.000 2.118 129 K HA 0.740 5.059 4.320 -0.001 0.000 0.264 129 K C 0.495 177.062 176.600 -0.055 0.000 1.000 129 K CA 0.225 56.450 56.287 -0.102 0.000 0.929 129 K CB 1.600 34.000 32.500 -0.167 0.000 1.021 129 K HN 0.863 nan 8.250 nan 0.000 0.463 130 A N 1.210 123.981 122.820 -0.081 0.000 2.793 130 A HA 0.625 4.944 4.320 -0.001 0.000 0.236 130 A C -0.545 177.020 177.584 -0.032 0.000 1.242 130 A CA -0.541 51.486 52.037 -0.016 0.000 0.885 130 A CB 0.908 19.931 19.000 0.037 0.000 1.436 130 A HN 0.634 nan 8.150 nan 0.000 0.483 131 S N 0.000 115.697 115.700 -0.005 0.000 2.498 131 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 131 S CA 0.000 58.194 58.200 -0.009 0.000 1.107 131 S CB 0.000 63.197 63.200 -0.004 0.000 0.593 131 S HN 0.000 nan 8.310 nan 0.000 0.517