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 2bjm_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVQLQQSGAE LVKPGASVKL ScKASGYTFT SYWMHWVKQR PGRGLEWIGR DATA SEQUENCE IDPNGGGTKY NEKFKSKATL TVDKPSSTAY MQLSSLTSED SAVYYcARMW DATA SEQUENCE YYGTYYFDYW GQGTTLTVSS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.527 176.600 -0.122 0.000 1.382 1 E CA 0.000 56.199 56.400 -0.334 0.000 0.976 1 E CB 0.000 29.590 29.700 -0.183 0.000 0.812 2 V N 1.123 120.964 119.914 -0.122 0.000 3.139 2 V HA 0.060 4.180 4.120 -0.000 0.000 0.307 2 V C 0.393 176.246 176.094 -0.402 0.000 1.095 2 V CA -0.080 62.115 62.300 -0.175 0.000 1.160 2 V CB 0.276 32.093 31.823 -0.010 0.000 1.003 2 V HN 0.680 nan 8.190 nan 0.000 0.489 3 Q N 2.148 121.747 119.800 -0.335 0.000 2.345 3 Q HA 0.783 5.123 4.340 -0.000 0.000 0.268 3 Q C -1.336 174.622 176.000 -0.070 0.000 1.054 3 Q CA -0.893 54.667 55.803 -0.405 0.000 0.835 3 Q CB 2.293 30.830 28.738 -0.334 0.000 1.339 3 Q HN 0.625 nan 8.270 nan 0.000 0.447 4 L N 1.631 122.907 121.223 0.087 0.000 2.325 4 L HA 0.430 4.769 4.340 -0.000 0.000 0.278 4 L C -0.785 176.127 176.870 0.070 0.000 1.023 4 L CA -0.795 54.096 54.840 0.086 0.000 0.811 4 L CB 2.015 44.129 42.059 0.092 0.000 1.249 4 L HN 0.730 nan 8.230 nan 0.000 0.431 5 Q N 2.944 122.757 119.800 0.022 0.000 2.303 5 Q HA 0.425 4.765 4.340 -0.000 0.000 0.267 5 Q C -1.422 174.585 176.000 0.013 0.000 1.011 5 Q CA -0.360 55.456 55.803 0.022 0.000 0.740 5 Q CB 2.452 31.194 28.738 0.006 0.000 1.250 5 Q HN 0.436 nan 8.270 nan 0.000 0.458 6 Q N 0.282 120.100 119.800 0.030 0.000 2.416 6 Q HA 0.652 4.992 4.340 -0.000 0.000 0.279 6 Q C -0.552 175.474 176.000 0.044 0.000 1.101 6 Q CA -1.056 54.773 55.803 0.044 0.000 0.830 6 Q CB 2.050 30.822 28.738 0.056 0.000 1.402 6 Q HN 0.698 nan 8.270 nan 0.000 0.445 7 S N -0.534 115.195 115.700 0.048 0.000 2.576 7 S HA 0.224 4.694 4.470 -0.000 0.000 0.276 7 S C 1.047 175.669 174.600 0.036 0.000 1.339 7 S CA -0.200 58.021 58.200 0.036 0.000 1.039 7 S CB 1.089 64.306 63.200 0.029 0.000 0.902 7 S HN 0.833 nan 8.310 nan 0.000 0.516 8 G N 1.678 110.496 108.800 0.030 0.000 2.453 8 G HA2 0.349 4.309 3.960 -0.000 0.000 0.215 8 G HA3 0.349 4.309 3.960 -0.000 0.000 0.215 8 G C 0.389 175.305 174.900 0.027 0.000 1.201 8 G CA 0.605 45.722 45.100 0.029 0.000 0.784 8 G HN 1.454 nan 8.290 nan 0.000 0.545 9 A N -1.448 121.388 122.820 0.025 0.000 2.594 9 A HA 0.714 5.034 4.320 -0.000 0.000 0.295 9 A C -1.407 176.188 177.584 0.019 0.000 1.071 9 A CA -0.580 51.472 52.037 0.026 0.000 0.685 9 A CB 1.793 20.807 19.000 0.024 0.000 1.285 9 A HN 0.071 nan 8.150 nan 0.000 0.405 10 E N 0.779 120.990 120.200 0.018 0.000 2.292 10 E HA 0.537 4.887 4.350 -0.000 0.000 0.272 10 E C -1.491 175.112 176.600 0.006 0.000 0.881 10 E CA -0.482 55.921 56.400 0.005 0.000 0.754 10 E CB 2.052 31.745 29.700 -0.011 0.000 1.201 10 E HN 0.719 nan 8.360 nan 0.000 0.425 11 L N 0.026 121.248 121.223 -0.000 0.000 2.313 11 L HA 0.858 5.198 4.340 -0.000 0.000 0.283 11 L C -0.272 176.593 176.870 -0.009 0.000 1.013 11 L CA -0.862 53.978 54.840 0.000 0.000 0.816 11 L CB 1.584 43.644 42.059 0.002 0.000 1.236 11 L HN 0.222 nan 8.230 nan 0.000 0.419 12 V N 2.577 122.485 119.914 -0.009 0.000 3.165 12 V HA 0.675 4.795 4.120 -0.000 0.000 0.309 12 V C -1.239 174.847 176.094 -0.013 0.000 1.267 12 V CA -0.629 61.660 62.300 -0.017 0.000 1.067 12 V CB 2.932 34.736 31.823 -0.031 0.000 1.082 12 V HN 1.020 nan 8.190 nan 0.000 0.451 13 K N 1.838 122.228 120.400 -0.017 0.000 2.385 13 K HA 0.707 5.027 4.320 -0.000 0.000 0.248 13 K C -3.059 173.530 176.600 -0.018 0.000 0.955 13 K CA -2.044 54.235 56.287 -0.014 0.000 0.816 13 K CB 1.683 34.175 32.500 -0.013 0.000 1.250 13 K HN 0.305 nan 8.250 nan 0.000 0.434 14 P HA -0.013 nan 4.420 nan 0.000 0.262 14 P C 0.585 177.872 177.300 -0.022 0.000 1.182 14 P CA 1.303 64.392 63.100 -0.018 0.000 0.761 14 P CB 0.566 32.258 31.700 -0.014 0.000 0.795 15 G N 1.705 110.488 108.800 -0.027 0.000 2.254 15 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.225 15 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.225 15 G C 0.498 175.376 174.900 -0.035 0.000 1.003 15 G CA 0.043 45.126 45.100 -0.030 0.000 0.622 15 G HN 0.835 nan 8.290 nan 0.000 0.507 16 A N -0.140 122.658 122.820 -0.036 0.000 2.267 16 A HA 0.814 5.134 4.320 -0.000 0.000 0.271 16 A C 0.677 178.228 177.584 -0.055 0.000 1.131 16 A CA 1.012 53.023 52.037 -0.042 0.000 0.818 16 A CB 0.933 19.911 19.000 -0.038 0.000 1.118 16 A HN 1.598 nan 8.150 nan 0.000 0.501 17 S N -1.174 114.489 115.700 -0.062 0.000 2.502 17 S HA 0.562 5.032 4.470 -0.000 0.000 0.304 17 S C -1.150 173.398 174.600 -0.086 0.000 1.097 17 S CA -0.496 57.656 58.200 -0.080 0.000 1.045 17 S CB 0.982 64.134 63.200 -0.081 0.000 1.019 17 S HN 1.164 nan 8.310 nan 0.000 0.481 18 V N 4.893 124.739 119.914 -0.112 0.000 2.769 18 V HA 0.792 4.912 4.120 -0.000 0.000 0.312 18 V C -1.384 174.619 176.094 -0.152 0.000 1.061 18 V CA -0.889 61.341 62.300 -0.117 0.000 0.931 18 V CB 2.178 33.931 31.823 -0.117 0.000 1.010 18 V HN 0.969 nan 8.190 nan 0.000 0.433 19 K N 5.036 125.366 120.400 -0.116 0.000 2.376 19 K HA 0.805 5.125 4.320 -0.000 0.000 0.257 19 K C -1.748 174.794 176.600 -0.097 0.000 0.939 19 K CA -0.534 55.692 56.287 -0.103 0.000 0.809 19 K CB 1.767 34.261 32.500 -0.009 0.000 1.121 19 K HN 0.328 nan 8.250 nan 0.000 0.425 20 L N 1.967 123.072 121.223 -0.196 0.000 2.334 20 L HA 0.580 4.920 4.340 -0.000 0.000 0.276 20 L C -0.163 176.689 176.870 -0.029 0.000 1.014 20 L CA -0.249 54.502 54.840 -0.148 0.000 0.815 20 L CB 2.017 43.918 42.059 -0.264 0.000 1.268 20 L HN 0.968 nan 8.230 nan 0.000 0.428 21 S N 0.500 116.260 115.700 0.100 0.000 2.568 21 S HA 0.744 5.214 4.470 -0.000 0.000 0.302 21 S C -0.786 173.925 174.600 0.185 0.000 1.082 21 S CA -0.739 57.494 58.200 0.056 0.000 1.009 21 S CB 1.793 64.921 63.200 -0.121 0.000 1.069 21 S HN 0.730 nan 8.310 nan 0.000 0.500 22 c N 3.018 121.669 118.600 0.084 0.000 2.478 22 c HA 0.629 5.199 4.570 -0.000 0.000 0.334 22 c C -0.797 173.298 174.090 0.008 0.000 1.106 22 c CA -0.494 55.829 56.329 -0.010 0.000 1.363 22 c CB -0.418 41.962 42.510 -0.216 0.000 1.941 22 c HN 1.041 nan 8.230 nan 0.000 0.436 23 K N 3.651 124.047 120.400 -0.007 0.000 2.138 23 K HA 0.751 5.071 4.320 -0.000 0.000 0.263 23 K C -0.278 176.307 176.600 -0.025 0.000 0.965 23 K CA -0.178 56.108 56.287 -0.002 0.000 0.868 23 K CB 1.791 34.270 32.500 -0.036 0.000 1.083 23 K HN 0.736 nan 8.250 nan 0.000 0.443 24 A N 1.438 124.192 122.820 -0.109 0.000 2.260 24 A HA 0.252 4.572 4.320 -0.000 0.000 0.308 24 A C -0.150 177.274 177.584 -0.266 0.000 1.254 24 A CA -0.490 51.326 52.037 -0.368 0.000 0.874 24 A CB 0.509 18.629 19.000 -1.466 0.000 1.153 24 A HN 0.599 nan 8.150 nan 0.000 0.527 25 S N 2.886 118.503 115.700 -0.138 0.000 2.695 25 S HA 0.518 4.988 4.470 -0.000 0.000 0.275 25 S C 0.596 175.159 174.600 -0.061 0.000 1.203 25 S CA 0.306 58.450 58.200 -0.094 0.000 1.061 25 S CB -0.618 62.543 63.200 -0.064 0.000 1.152 25 S HN 2.470 nan 8.310 nan 0.000 0.495 26 G N 3.163 111.925 108.800 -0.063 0.000 2.455 26 G HA2 -0.082 3.877 3.960 -0.000 0.000 0.169 26 G HA3 -0.082 3.877 3.960 -0.000 0.000 0.169 26 G C -0.608 174.374 174.900 0.137 0.000 1.074 26 G CA -0.068 45.044 45.100 0.019 0.000 0.796 26 G HN 1.501 nan 8.290 nan 0.000 0.489 27 Y N -2.028 118.324 120.300 0.088 0.000 2.967 27 Y HA 0.808 5.357 4.550 -0.000 0.000 0.311 27 Y C -0.335 175.647 175.900 0.136 0.000 1.555 27 Y CA -0.804 57.385 58.100 0.148 0.000 1.084 27 Y CB 0.724 39.298 38.460 0.191 0.000 1.508 27 Y HN 0.176 nan 8.280 nan 0.000 0.457 28 T N 2.204 117.235 114.554 0.795 0.000 2.874 28 T HA 0.260 4.610 4.350 -0.000 0.000 0.321 28 T C -0.156 174.657 174.700 0.190 0.000 1.075 28 T CA -0.335 61.923 62.100 0.264 0.000 0.966 28 T CB 0.345 69.121 68.868 -0.154 0.000 1.001 28 T HN 0.618 nan 8.240 nan 0.000 0.476 29 F N 2.517 122.630 119.950 0.272 0.000 2.216 29 F HA -0.131 4.396 4.527 -0.000 0.000 0.300 29 F C 2.819 178.619 175.800 0.000 0.000 1.085 29 F CA 1.479 59.625 58.000 0.244 0.000 1.326 29 F CB -0.194 38.898 39.000 0.153 0.000 1.027 29 F HN 0.563 nan 8.300 nan 0.000 0.497 30 T N -3.883 110.731 114.554 0.100 0.000 3.007 30 T HA -0.148 4.202 4.350 -0.000 0.000 0.270 30 T C 2.018 176.637 174.700 -0.134 0.000 1.107 30 T CA 1.194 63.297 62.100 0.005 0.000 1.118 30 T CB -0.296 68.568 68.868 -0.007 0.000 0.889 30 T HN 0.202 nan 8.240 nan 0.000 0.506 31 S N -0.397 115.051 115.700 -0.419 0.000 2.441 31 S HA 0.280 4.750 4.470 -0.000 0.000 0.224 31 S C 0.357 174.845 174.600 -0.187 0.000 1.043 31 S CA -0.481 57.412 58.200 -0.512 0.000 0.948 31 S CB -0.088 62.457 63.200 -1.092 0.000 0.810 31 S HN 0.668 nan 8.310 nan 0.000 0.504 32 Y N -1.290 119.003 120.300 -0.012 0.000 2.771 32 Y HA 0.537 5.087 4.550 -0.000 0.000 0.359 32 Y C -0.095 175.869 175.900 0.107 0.000 1.247 32 Y CA -1.549 56.550 58.100 -0.001 0.000 1.324 32 Y CB 0.287 38.624 38.460 -0.206 0.000 1.539 32 Y HN 0.384 nan 8.280 nan 0.000 0.698 33 W N 0.691 122.033 121.300 0.069 0.000 3.032 33 W HA 0.644 5.304 4.660 0.000 0.000 0.341 33 W C -2.035 174.462 176.519 -0.036 0.000 1.202 33 W CA -1.245 56.109 57.345 0.016 0.000 1.132 33 W CB 1.924 31.377 29.460 -0.010 0.000 1.465 33 W HN 0.325 nan 8.180 nan 0.000 0.576 34 M N 3.539 122.325 119.600 -1.356 0.000 2.433 34 M HA 0.343 4.823 4.480 -0.000 0.000 0.290 34 M C -1.909 173.277 176.300 -1.857 0.000 1.173 34 M CA -0.326 54.085 55.300 -1.483 0.000 0.905 34 M CB 1.772 33.996 32.600 -0.627 0.000 1.692 34 M HN 0.602 nan 8.290 nan 0.000 0.462 35 H N 1.320 119.405 119.070 -1.642 0.000 2.710 35 H HA 0.774 5.330 4.556 -0.000 0.000 0.361 35 H C -1.981 172.972 175.328 -0.625 0.000 1.175 35 H CA 0.022 55.622 56.048 -0.746 0.000 1.206 35 H CB 1.345 31.006 29.762 -0.169 0.000 1.750 35 H HN 0.723 nan 8.280 nan 0.000 0.553 36 W N 2.547 123.678 121.300 -0.282 0.000 2.781 36 W HA 0.548 5.208 4.660 -0.000 0.000 0.333 36 W C -1.426 175.160 176.519 0.112 0.000 1.047 36 W CA -0.635 56.686 57.345 -0.041 0.000 1.236 36 W CB 1.672 31.113 29.460 -0.031 0.000 1.394 36 W HN 0.258 nan 8.180 nan 0.000 0.466 37 V N 3.536 123.775 119.914 0.541 0.000 2.444 37 V HA 0.352 4.472 4.120 -0.000 0.000 0.294 37 V C -0.118 176.229 176.094 0.421 0.000 1.022 37 V CA -1.527 61.105 62.300 0.554 0.000 0.850 37 V CB 1.442 33.731 31.823 0.776 0.000 0.992 37 V HN 0.428 nan 8.190 nan 0.000 0.426 38 K N 4.774 125.291 120.400 0.194 0.000 2.248 38 K HA 0.386 4.706 4.320 -0.000 0.000 0.281 38 K C -0.390 176.202 176.600 -0.014 0.000 1.054 38 K CA -0.367 55.846 56.287 -0.124 0.000 0.903 38 K CB 1.082 33.444 32.500 -0.230 0.000 1.077 38 K HN 0.815 nan 8.250 nan 0.000 0.474 39 Q N 6.000 125.808 119.800 0.014 0.000 2.372 39 Q HA 0.215 4.555 4.340 -0.000 0.000 0.259 39 Q C -0.981 175.007 176.000 -0.020 0.000 0.993 39 Q CA -0.727 55.113 55.803 0.062 0.000 0.854 39 Q CB 0.968 29.833 28.738 0.211 0.000 1.231 39 Q HN 0.575 nan 8.270 nan 0.000 0.462 40 R N 3.740 124.224 120.500 -0.027 0.000 2.643 40 R HA 0.472 4.812 4.340 -0.000 0.000 0.272 40 R C -2.474 173.830 176.300 0.006 0.000 0.995 40 R CA -2.102 53.986 56.100 -0.021 0.000 1.032 40 R CB 0.992 31.274 30.300 -0.030 0.000 1.126 40 R HN 0.528 nan 8.270 nan 0.000 0.505 41 P HA 0.046 nan 4.420 nan 0.000 0.265 41 P C 0.490 177.798 177.300 0.013 0.000 1.222 41 P CA 0.689 63.800 63.100 0.017 0.000 0.767 41 P CB 0.377 32.087 31.700 0.017 0.000 0.801 42 G N 3.708 112.517 108.800 0.016 0.000 2.179 42 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.260 42 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.260 42 G C 1.017 175.925 174.900 0.015 0.000 0.977 42 G CA -0.061 45.048 45.100 0.015 0.000 0.641 42 G HN 0.517 nan 8.290 nan 0.000 0.533 43 R N 0.123 120.629 120.500 0.010 0.000 2.362 43 R HA 0.455 4.795 4.340 -0.000 0.000 0.227 43 R C 1.918 178.228 176.300 0.015 0.000 0.905 43 R CA 0.883 56.985 56.100 0.004 0.000 1.067 43 R CB 0.227 30.518 30.300 -0.016 0.000 1.078 43 R HN 1.306 nan 8.270 nan 0.000 0.516 44 G N 1.453 110.269 108.800 0.027 0.000 2.547 44 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.271 44 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.271 44 G C -0.588 174.341 174.900 0.047 0.000 1.209 44 G CA -0.423 44.702 45.100 0.042 0.000 0.959 44 G HN 0.128 nan 8.290 nan 0.000 0.563 45 L N 0.950 122.222 121.223 0.081 0.000 2.305 45 L HA 0.556 4.896 4.340 -0.000 0.000 0.284 45 L C 0.013 176.961 176.870 0.130 0.000 1.013 45 L CA -0.357 54.553 54.840 0.116 0.000 0.819 45 L CB 1.847 43.981 42.059 0.126 0.000 1.227 45 L HN 0.557 nan 8.230 nan 0.000 0.417 46 E N 3.234 123.427 120.200 -0.012 0.000 2.092 46 E HA 0.166 4.516 4.350 -0.000 0.000 0.271 46 E C -1.259 175.274 176.600 -0.110 0.000 0.919 46 E CA -0.832 55.350 56.400 -0.364 0.000 0.760 46 E CB 0.942 30.363 29.700 -0.465 0.000 1.106 46 E HN 0.434 nan 8.360 nan 0.000 0.408 47 W N 4.177 125.619 121.300 0.237 0.000 2.409 47 W HA 0.048 4.708 4.660 0.000 0.000 0.338 47 W C -0.184 176.318 176.519 -0.028 0.000 1.273 47 W CA -0.201 57.312 57.345 0.281 0.000 1.299 47 W CB 0.019 29.674 29.460 0.325 0.000 1.192 47 W HN 0.511 nan 8.180 nan 0.000 0.565 48 I N 2.515 123.021 120.570 -0.108 0.000 3.632 48 I HA 0.411 4.581 4.170 -0.000 0.000 0.246 48 I C 1.516 177.376 176.117 -0.427 0.000 1.125 48 I CA 0.311 61.246 61.300 -0.609 0.000 1.519 48 I CB -0.138 37.711 38.000 -0.251 0.000 1.555 48 I HN 0.698 nan 8.210 nan 0.000 0.452 49 G N 0.192 108.878 108.800 -0.190 0.000 3.135 49 G HA2 0.671 4.631 3.960 -0.000 0.000 0.278 49 G HA3 0.671 4.631 3.960 -0.000 0.000 0.278 49 G C -1.213 173.700 174.900 0.023 0.000 1.302 49 G CA -0.310 44.829 45.100 0.064 0.000 0.880 49 G HN 0.296 nan 8.290 nan 0.000 0.574 50 R N -2.381 118.190 120.500 0.119 0.000 2.909 50 R HA 0.815 5.154 4.340 -0.000 0.000 0.262 50 R C -2.060 174.279 176.300 0.064 0.000 1.095 50 R CA -0.624 55.533 56.100 0.094 0.000 0.965 50 R CB 1.148 31.662 30.300 0.357 0.000 1.300 50 R HN 1.231 nan 8.270 nan 0.000 0.442 51 I N 0.065 120.635 120.570 -0.000 0.000 2.771 51 I HA 0.468 4.638 4.170 -0.000 0.000 0.291 51 I C -2.294 173.888 176.117 0.107 0.000 1.527 51 I CA -0.115 61.230 61.300 0.076 0.000 1.024 51 I CB 2.474 40.560 38.000 0.144 0.000 1.388 51 I HN 0.851 nan 8.210 nan 0.000 0.447 52 D N 7.322 127.804 120.400 0.136 0.000 2.936 52 D HA 0.627 5.267 4.640 -0.000 0.000 0.238 52 D C -2.423 173.960 176.300 0.139 0.000 1.248 52 D CA -1.609 52.480 54.000 0.149 0.000 0.903 52 D CB 3.045 43.920 40.800 0.124 0.000 1.544 52 D HN 0.252 nan 8.370 nan 0.000 0.543 53 P HA 0.009 nan 4.420 nan 0.000 0.219 53 P C 0.715 178.058 177.300 0.071 0.000 1.154 53 P CA 0.645 63.816 63.100 0.118 0.000 0.826 53 P CB 0.209 31.997 31.700 0.146 0.000 0.795 54 N N 0.085 118.827 118.700 0.069 0.000 2.073 54 N HA -0.084 4.656 4.740 -0.000 0.000 0.190 54 N C 2.080 177.612 175.510 0.037 0.000 1.075 54 N CA 1.704 54.782 53.050 0.046 0.000 0.866 54 N CB -1.448 37.066 38.487 0.044 0.000 1.051 54 N HN 0.056 nan 8.380 nan 0.000 0.437 55 G N -0.109 108.714 108.800 0.038 0.000 2.404 55 G HA2 0.363 4.323 3.960 -0.000 0.000 0.213 55 G HA3 0.363 4.323 3.960 -0.000 0.000 0.213 55 G C 0.572 175.494 174.900 0.038 0.000 1.189 55 G CA 0.834 45.953 45.100 0.032 0.000 0.796 55 G HN 0.837 nan 8.290 nan 0.000 0.532 56 G N -2.922 105.907 108.800 0.048 0.000 2.335 56 G HA2 0.527 4.487 3.960 -0.000 0.000 0.592 56 G HA3 0.527 4.487 3.960 -0.000 0.000 0.592 56 G C -0.382 174.547 174.900 0.048 0.000 1.442 56 G CA -0.122 45.010 45.100 0.053 0.000 0.976 56 G HN 1.482 nan 8.290 nan 0.000 0.652 57 G N -0.170 108.659 108.800 0.050 0.000 3.967 57 G HA2 0.633 4.593 3.960 -0.000 0.000 0.275 57 G HA3 0.633 4.593 3.960 -0.000 0.000 0.275 57 G C -0.249 174.663 174.900 0.019 0.000 3.717 57 G CA 0.894 46.012 45.100 0.031 0.000 0.565 57 G HN 1.852 nan 8.290 nan 0.000 0.255 58 T N -0.846 113.677 114.554 -0.052 0.000 2.874 58 T HA 0.659 5.009 4.350 -0.000 0.000 0.321 58 T C -0.429 173.936 174.700 -0.558 0.000 1.075 58 T CA -0.843 61.191 62.100 -0.111 0.000 0.966 58 T CB 1.949 70.854 68.868 0.062 0.000 1.001 58 T HN 0.088 nan 8.240 nan 0.000 0.476 59 K N 3.795 123.951 120.400 -0.407 0.000 2.274 59 K HA 0.450 4.770 4.320 -0.000 0.000 0.262 59 K C -0.770 175.634 176.600 -0.326 0.000 0.961 59 K CA -0.549 55.452 56.287 -0.476 0.000 0.833 59 K CB 1.701 34.122 32.500 -0.132 0.000 1.102 59 K HN 0.725 nan 8.250 nan 0.000 0.436 60 Y N 0.959 121.313 120.300 0.091 0.000 3.263 60 Y HA 0.427 4.977 4.550 0.000 0.000 0.347 60 Y C 0.466 176.475 175.900 0.181 0.000 1.338 60 Y CA -1.091 57.056 58.100 0.078 0.000 0.884 60 Y CB 0.641 39.187 38.460 0.144 0.000 1.199 60 Y HN 0.502 nan 8.280 nan 0.000 0.852 61 N N -1.072 117.997 118.700 0.614 0.000 2.591 61 N HA 0.167 4.907 4.740 -0.000 0.000 0.263 61 N C -1.379 174.402 175.510 0.451 0.000 1.308 61 N CA -0.589 52.811 53.050 0.584 0.000 0.837 61 N CB 1.299 40.270 38.487 0.807 0.000 1.548 61 N HN 0.450 nan 8.380 nan 0.000 0.493 62 E N 0.540 120.893 120.200 0.255 0.000 2.428 62 E HA 0.026 4.376 4.350 -0.000 0.000 0.199 62 E C 0.509 177.122 176.600 0.021 0.000 1.172 62 E CA 0.587 57.066 56.400 0.131 0.000 0.941 62 E CB 0.005 29.765 29.700 0.100 0.000 1.001 62 E HN 0.303 nan 8.360 nan 0.000 0.501 63 K N -0.579 119.770 120.400 -0.086 0.000 2.424 63 K HA 0.177 4.497 4.320 -0.000 0.000 0.198 63 K C 0.789 177.158 176.600 -0.384 0.000 1.190 63 K CA 0.332 56.417 56.287 -0.337 0.000 0.935 63 K CB 0.213 32.339 32.500 -0.624 0.000 1.087 63 K HN 0.229 nan 8.250 nan 0.000 0.524 64 F N 1.778 121.752 119.950 0.039 0.000 2.317 64 F HA 0.127 4.654 4.527 -0.000 0.000 0.293 64 F C 1.865 177.623 175.800 -0.070 0.000 1.085 64 F CA 0.285 58.278 58.000 -0.011 0.000 1.390 64 F CB -0.066 38.965 39.000 0.053 0.000 1.077 64 F HN -0.260 nan 8.300 nan 0.000 0.517 65 K N 0.493 121.049 120.400 0.259 0.000 2.448 65 K HA -0.177 4.143 4.320 -0.000 0.000 0.200 65 K C 1.882 178.512 176.600 0.051 0.000 1.045 65 K CA 1.079 57.495 56.287 0.215 0.000 0.933 65 K CB -0.503 32.137 32.500 0.233 0.000 0.755 65 K HN 0.307 nan 8.250 nan 0.000 0.481 66 S N 1.005 116.702 115.700 -0.005 0.000 2.400 66 S HA -0.027 4.443 4.470 -0.000 0.000 0.170 66 S C 1.359 175.903 174.600 -0.093 0.000 0.917 66 S CA 0.349 58.525 58.200 -0.040 0.000 1.028 66 S CB 0.171 63.347 63.200 -0.039 0.000 0.810 66 S HN 0.152 nan 8.310 nan 0.000 0.504 67 K N 1.737 122.080 120.400 -0.095 0.000 2.288 67 K HA 0.338 4.658 4.320 -0.000 0.000 0.201 67 K C 0.521 177.018 176.600 -0.172 0.000 1.048 67 K CA 0.746 56.964 56.287 -0.115 0.000 0.956 67 K CB -0.325 32.119 32.500 -0.094 0.000 0.746 67 K HN 0.332 nan 8.250 nan 0.000 0.461 68 A N 1.076 123.774 122.820 -0.204 0.000 2.289 68 A HA 0.523 4.843 4.320 -0.000 0.000 0.298 68 A C -0.492 176.692 177.584 -0.667 0.000 1.208 68 A CA -0.264 51.590 52.037 -0.306 0.000 0.845 68 A CB 0.654 19.586 19.000 -0.114 0.000 1.125 68 A HN 0.090 nan 8.150 nan 0.000 0.517 69 T N 2.739 116.959 114.554 -0.556 0.000 2.956 69 T HA 0.577 4.927 4.350 -0.000 0.000 0.312 69 T C -0.702 173.891 174.700 -0.178 0.000 1.151 69 T CA -0.311 61.494 62.100 -0.491 0.000 1.024 69 T CB 0.908 69.632 68.868 -0.239 0.000 1.140 69 T HN 0.531 nan 8.240 nan 0.000 0.473 70 L N 1.746 123.065 121.223 0.160 0.000 2.301 70 L HA 0.924 5.264 4.340 -0.000 0.000 0.264 70 L C -0.104 176.884 176.870 0.197 0.000 1.016 70 L CA -0.990 53.950 54.840 0.166 0.000 0.821 70 L CB 2.460 44.689 42.059 0.284 0.000 1.346 70 L HN 0.644 nan 8.230 nan 0.000 0.429 71 T N -0.497 114.200 114.554 0.238 0.000 2.739 71 T HA 0.576 4.926 4.350 -0.000 0.000 0.303 71 T C -0.751 174.148 174.700 0.332 0.000 1.389 71 T CA -0.578 61.656 62.100 0.224 0.000 1.001 71 T CB 2.216 71.144 68.868 0.100 0.000 1.436 71 T HN 0.520 nan 8.240 nan 0.000 0.500 72 V N -1.512 118.558 119.914 0.259 0.000 3.145 72 V HA 1.014 5.134 4.120 -0.000 0.000 0.311 72 V C -1.581 174.631 176.094 0.196 0.000 1.238 72 V CA -0.934 61.467 62.300 0.168 0.000 1.066 72 V CB 1.982 33.819 31.823 0.023 0.000 1.144 72 V HN 0.947 nan 8.190 nan 0.000 0.465 73 D N -1.372 119.002 120.400 -0.043 0.000 2.861 73 D HA 0.400 5.040 4.640 -0.000 0.000 0.216 73 D C -0.001 176.192 176.300 -0.178 0.000 1.323 73 D CA -0.482 53.520 54.000 0.004 0.000 0.917 73 D CB 2.489 43.401 40.800 0.185 0.000 1.582 73 D HN 0.572 nan 8.370 nan 0.000 0.576 74 K N 2.726 123.061 120.400 -0.108 0.000 2.017 74 K HA 0.135 4.455 4.320 -0.000 0.000 0.207 74 K C -0.848 175.696 176.600 -0.093 0.000 1.035 74 K CA 0.714 56.932 56.287 -0.115 0.000 0.947 74 K CB -0.402 32.060 32.500 -0.064 0.000 0.749 74 K HN 0.395 nan 8.250 nan 0.000 0.443 75 P HA -0.178 nan 4.420 nan 0.000 0.216 75 P C 1.293 178.563 177.300 -0.051 0.000 1.150 75 P CA 1.703 64.777 63.100 -0.044 0.000 0.837 75 P CB 0.058 31.741 31.700 -0.030 0.000 0.786 76 S N -0.573 115.090 115.700 -0.061 0.000 2.388 76 S HA 0.041 4.511 4.470 -0.000 0.000 0.223 76 S C 0.688 175.226 174.600 -0.103 0.000 1.034 76 S CA 0.833 58.993 58.200 -0.067 0.000 0.963 76 S CB -1.178 61.989 63.200 -0.056 0.000 0.827 76 S HN 0.411 nan 8.310 nan 0.000 0.481 77 S N -0.405 115.193 115.700 -0.170 0.000 3.740 77 S HA -0.003 4.467 4.470 -0.000 0.000 0.713 77 S C -0.434 173.959 174.600 -0.346 0.000 0.505 77 S CA -0.018 57.987 58.200 -0.325 0.000 1.448 77 S CB -2.317 60.777 63.200 -0.176 0.000 0.874 77 S HN 0.823 nan 8.310 nan 0.000 1.048 78 T N 2.507 116.760 114.554 -0.502 0.000 2.916 78 T HA 0.847 5.197 4.350 -0.000 0.000 0.305 78 T C 0.104 174.601 174.700 -0.338 0.000 1.119 78 T CA -0.192 61.693 62.100 -0.358 0.000 1.008 78 T CB 1.785 70.432 68.868 -0.368 0.000 1.129 78 T HN 1.815 nan 8.240 nan 0.000 0.480 79 A N 1.649 124.472 122.820 0.004 0.000 2.303 79 A HA 0.824 5.144 4.320 -0.000 0.000 0.317 79 A C -1.505 176.123 177.584 0.074 0.000 1.149 79 A CA -0.489 51.662 52.037 0.189 0.000 0.822 79 A CB 0.386 19.605 19.000 0.366 0.000 1.131 79 A HN 0.778 nan 8.150 nan 0.000 0.493 80 Y N 0.145 120.616 120.300 0.285 0.000 2.485 80 Y HA 0.621 5.171 4.550 -0.000 0.000 0.345 80 Y C 0.094 175.914 175.900 -0.134 0.000 0.998 80 Y CA -0.530 57.634 58.100 0.106 0.000 1.059 80 Y CB 2.344 40.797 38.460 -0.011 0.000 1.234 80 Y HN 0.719 nan 8.280 nan 0.000 0.461 81 M N 2.733 122.048 119.600 -0.475 0.000 2.259 81 M HA 0.493 4.973 4.480 -0.000 0.000 0.304 81 M C -1.868 174.128 176.300 -0.508 0.000 1.019 81 M CA -0.663 54.110 55.300 -0.878 0.000 0.922 81 M CB 1.345 32.765 32.600 -1.967 0.000 1.600 81 M HN 0.665 nan 8.290 nan 0.000 0.433 82 Q N 3.919 123.498 119.800 -0.369 0.000 2.282 82 Q HA 0.610 4.950 4.340 -0.000 0.000 0.260 82 Q C -1.480 174.340 176.000 -0.300 0.000 0.964 82 Q CA -0.061 55.571 55.803 -0.284 0.000 0.880 82 Q CB 2.295 30.910 28.738 -0.204 0.000 1.286 82 Q HN 0.805 nan 8.270 nan 0.000 0.445 83 L N 2.030 123.094 121.223 -0.265 0.000 2.337 83 L HA 0.442 4.782 4.340 -0.000 0.000 0.269 83 L C -0.632 176.145 176.870 -0.156 0.000 1.018 83 L CA -0.305 54.403 54.840 -0.220 0.000 0.876 83 L CB 1.258 43.169 42.059 -0.246 0.000 1.236 83 L HN 0.560 nan 8.230 nan 0.000 0.436 84 S N 0.647 116.265 115.700 -0.136 0.000 2.617 84 S HA 0.229 4.699 4.470 -0.000 0.000 0.269 84 S C 0.574 175.124 174.600 -0.084 0.000 1.292 84 S CA -0.101 58.037 58.200 -0.103 0.000 1.010 84 S CB 1.337 64.480 63.200 -0.096 0.000 0.944 84 S HN 0.802 nan 8.310 nan 0.000 0.536 85 S N 0.304 115.964 115.700 -0.067 0.000 3.608 85 S HA -0.190 4.280 4.470 -0.000 0.000 0.382 85 S C -0.129 174.440 174.600 -0.052 0.000 0.945 85 S CA 0.005 58.173 58.200 -0.054 0.000 1.256 85 S CB -2.245 60.925 63.200 -0.050 0.000 0.913 85 S HN 0.586 nan 8.310 nan 0.000 0.518 86 L N 1.956 123.147 121.223 -0.053 0.000 2.525 86 L HA 0.298 4.638 4.340 -0.000 0.000 0.278 86 L C 1.374 178.226 176.870 -0.029 0.000 1.218 86 L CA 1.082 55.895 54.840 -0.045 0.000 0.878 86 L CB 0.401 42.431 42.059 -0.047 0.000 1.127 86 L HN 0.779 nan 8.230 nan 0.000 0.492 87 T N -1.847 112.695 114.554 -0.020 0.000 2.949 87 T HA 0.260 4.610 4.350 -0.000 0.000 0.287 87 T C 0.994 175.693 174.700 -0.001 0.000 1.034 87 T CA -0.231 61.861 62.100 -0.013 0.000 1.018 87 T CB 1.637 70.496 68.868 -0.016 0.000 1.135 87 T HN 0.582 nan 8.240 nan 0.000 0.532 88 S N -0.242 115.457 115.700 -0.001 0.000 2.447 88 S HA -0.087 4.383 4.470 -0.000 0.000 0.233 88 S C 1.245 175.853 174.600 0.013 0.000 1.006 88 S CA 0.657 58.861 58.200 0.006 0.000 0.957 88 S CB -0.661 62.540 63.200 0.002 0.000 0.773 88 S HN 0.773 nan 8.310 nan 0.000 0.507 89 E N 1.485 121.691 120.200 0.008 0.000 2.427 89 E HA 0.045 4.395 4.350 -0.000 0.000 0.196 89 E C 0.993 177.612 176.600 0.033 0.000 1.028 89 E CA 0.650 57.056 56.400 0.010 0.000 0.864 89 E CB -0.159 29.538 29.700 -0.005 0.000 0.813 89 E HN 0.512 nan 8.360 nan 0.000 0.514 90 D N 0.032 120.463 120.400 0.052 0.000 2.355 90 D HA -0.024 4.616 4.640 -0.000 0.000 0.218 90 D C 0.249 176.655 176.300 0.177 0.000 1.004 90 D CA 0.360 54.431 54.000 0.118 0.000 0.880 90 D CB 0.025 40.873 40.800 0.080 0.000 0.911 90 D HN -0.025 nan 8.370 nan 0.000 0.528 91 S N 0.090 115.852 115.700 0.102 0.000 2.481 91 S HA 0.432 4.902 4.470 -0.000 0.000 0.282 91 S C -0.110 174.530 174.600 0.067 0.000 1.243 91 S CA -0.202 58.057 58.200 0.098 0.000 1.078 91 S CB 0.119 63.351 63.200 0.054 0.000 0.916 91 S HN 0.273 nan 8.310 nan 0.000 0.495 92 A N 4.216 127.082 122.820 0.077 0.000 2.457 92 A HA 0.611 4.931 4.320 -0.000 0.000 0.305 92 A C -1.503 176.051 177.584 -0.051 0.000 1.110 92 A CA -0.662 51.338 52.037 -0.062 0.000 0.616 92 A CB 0.744 19.584 19.000 -0.268 0.000 1.371 92 A HN 0.718 nan 8.150 nan 0.000 0.525 93 V N 0.987 120.824 119.914 -0.128 0.000 2.347 93 V HA 0.441 4.561 4.120 -0.000 0.000 0.280 93 V C -1.380 174.594 176.094 -0.200 0.000 1.021 93 V CA -0.131 62.107 62.300 -0.103 0.000 0.847 93 V CB 0.537 32.306 31.823 -0.090 0.000 0.990 93 V HN 0.623 nan 8.190 nan 0.000 0.444 94 Y N 4.365 124.659 120.300 -0.009 0.000 2.367 94 Y HA 0.509 5.059 4.550 -0.000 0.000 0.342 94 Y C -0.178 175.777 175.900 0.091 0.000 0.979 94 Y CA -0.424 57.765 58.100 0.149 0.000 1.161 94 Y CB 0.827 39.416 38.460 0.214 0.000 1.155 94 Y HN 0.528 nan 8.280 nan 0.000 0.503 95 Y N 2.511 123.047 120.300 0.394 0.000 2.323 95 Y HA 0.405 4.955 4.550 0.000 0.000 0.331 95 Y C 0.478 176.324 175.900 -0.089 0.000 1.092 95 Y CA -1.095 57.153 58.100 0.246 0.000 1.150 95 Y CB 0.998 39.810 38.460 0.587 0.000 1.200 95 Y HN 0.702 nan 8.280 nan 0.000 0.472 96 c N 1.800 120.163 118.600 -0.396 0.000 2.376 96 c HA 0.986 5.556 4.570 -0.000 0.000 0.335 96 c C -0.190 173.277 174.090 -1.038 0.000 1.229 96 c CA -0.638 55.089 56.329 -1.003 0.000 1.867 96 c CB -0.091 41.585 42.510 -1.390 0.000 2.319 96 c HN 0.986 nan 8.230 nan 0.000 0.515 97 A N 3.842 125.984 122.820 -1.129 0.000 2.398 97 A HA 0.840 5.160 4.320 -0.000 0.000 0.301 97 A C 0.261 177.526 177.584 -0.532 0.000 1.041 97 A CA -0.636 50.726 52.037 -1.125 0.000 0.711 97 A CB 1.064 18.638 19.000 -2.377 0.000 1.240 97 A HN 1.160 nan 8.150 nan 0.000 0.420 98 R N 1.512 121.918 120.500 -0.155 0.000 2.470 98 R HA 0.482 4.822 4.340 -0.000 0.000 0.210 98 R C 0.507 176.698 176.300 -0.182 0.000 0.873 98 R CA 0.794 56.812 56.100 -0.136 0.000 1.015 98 R CB 0.080 30.347 30.300 -0.054 0.000 1.348 98 R HN 0.787 nan 8.270 nan 0.000 0.650 99 M N -1.287 118.248 119.600 -0.108 0.000 2.744 99 M HA 0.475 4.955 4.480 -0.000 0.000 0.283 99 M C -0.967 175.143 176.300 -0.318 0.000 1.275 99 M CA -0.895 54.162 55.300 -0.405 0.000 0.796 99 M CB 1.756 34.022 32.600 -0.557 0.000 1.739 99 M HN 0.234 nan 8.290 nan 0.000 0.454 100 W N -0.311 120.331 121.300 -1.097 0.000 2.611 100 W HA -0.389 4.271 4.660 -0.000 0.000 0.197 100 W C -1.066 175.296 176.519 -0.261 0.000 0.651 100 W CA 1.482 58.390 57.345 -0.728 0.000 0.717 100 W CB -1.700 27.442 29.460 -0.529 0.000 1.073 100 W HN 1.330 nan 8.180 nan 0.000 0.375 101 Y N -2.239 117.562 120.300 -0.831 0.000 4.950 101 Y HA -0.316 4.234 4.550 -0.000 0.000 0.263 101 Y C 1.230 176.973 175.900 -0.261 0.000 0.909 101 Y CA 1.981 59.533 58.100 -0.913 0.000 1.862 101 Y CB -3.076 34.933 38.460 -0.751 0.000 1.328 101 Y HN 0.649 nan 8.280 nan 0.000 0.547 102 Y N -0.154 120.150 120.300 0.008 0.000 2.389 102 Y HA 0.528 5.078 4.550 -0.000 0.000 0.292 102 Y C 1.795 177.735 175.900 0.067 0.000 1.117 102 Y CA 1.554 59.717 58.100 0.106 0.000 1.195 102 Y CB 0.525 39.140 38.460 0.258 0.000 1.076 102 Y HN 0.190 nan 8.280 nan 0.000 0.548 103 G N 0.117 108.713 108.800 -0.341 0.000 2.789 103 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.218 103 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.218 103 G C 0.136 174.844 174.900 -0.320 0.000 0.980 103 G CA 0.043 44.888 45.100 -0.426 0.000 0.848 103 G HN 0.573 nan 8.290 nan 0.000 0.591 104 T N -0.883 113.664 114.554 -0.011 0.000 2.892 104 T HA 0.707 5.057 4.350 -0.000 0.000 0.280 104 T C 0.743 175.339 174.700 -0.173 0.000 1.004 104 T CA -0.354 61.732 62.100 -0.024 0.000 0.950 104 T CB 0.879 69.940 68.868 0.322 0.000 1.309 104 T HN 0.113 nan 8.240 nan 0.000 0.592 105 Y N -0.726 119.423 120.300 -0.251 0.000 2.370 105 Y HA 0.478 5.028 4.550 -0.000 0.000 0.377 105 Y C 0.740 176.184 175.900 -0.759 0.000 1.371 105 Y CA -0.248 57.468 58.100 -0.641 0.000 1.756 105 Y CB -0.244 37.579 38.460 -1.061 0.000 1.693 105 Y HN 0.805 nan 8.280 nan 0.000 0.595 106 Y N -1.706 118.369 120.300 -0.374 0.000 2.922 106 Y HA -0.280 4.270 4.550 -0.000 0.000 0.464 106 Y C -0.445 175.017 175.900 -0.730 0.000 1.226 106 Y CA -0.039 57.837 58.100 -0.373 0.000 2.409 106 Y CB -1.155 37.254 38.460 -0.084 0.000 1.270 106 Y HN 0.505 nan 8.280 nan 0.000 0.632 107 F N 0.039 119.771 119.950 -0.364 0.000 2.645 107 F HA 0.601 5.128 4.527 -0.000 0.000 0.310 107 F C -1.016 174.837 175.800 0.089 0.000 1.102 107 F CA -1.894 55.960 58.000 -0.243 0.000 0.952 107 F CB 0.320 39.284 39.000 -0.059 0.000 1.326 107 F HN 0.428 nan 8.300 nan 0.000 0.456 108 D N 0.404 120.823 120.400 0.031 0.000 2.406 108 D HA 0.135 4.775 4.640 -0.000 0.000 0.234 108 D C -1.359 174.587 176.300 -0.590 0.000 1.196 108 D CA 0.527 54.457 54.000 -0.116 0.000 0.881 108 D CB 0.305 41.251 40.800 0.242 0.000 1.205 108 D HN 0.675 nan 8.370 nan 0.000 0.453 109 Y N 0.246 120.289 120.300 -0.429 0.000 2.332 109 Y HA 0.209 4.759 4.550 -0.000 0.000 0.326 109 Y C -0.735 175.156 175.900 -0.016 0.000 0.978 109 Y CA -1.275 56.635 58.100 -0.316 0.000 1.205 109 Y CB 0.799 39.107 38.460 -0.254 0.000 1.131 109 Y HN 0.484 nan 8.280 nan 0.000 0.462 110 W N 6.799 127.988 121.300 -0.185 0.000 2.347 110 W HA 0.137 4.796 4.660 -0.000 0.000 0.333 110 W C 0.827 177.363 176.519 0.027 0.000 1.383 110 W CA 0.786 58.097 57.345 -0.057 0.000 1.283 110 W CB 0.563 29.968 29.460 -0.091 0.000 1.253 110 W HN 0.888 nan 8.180 nan 0.000 0.563 111 G N 3.754 112.560 108.800 0.011 0.000 2.714 111 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.278 111 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.278 111 G C 0.387 175.447 174.900 0.267 0.000 1.288 111 G CA 0.126 45.282 45.100 0.095 0.000 1.027 111 G HN 0.633 nan 8.290 nan 0.000 0.607 112 Q N -0.748 119.168 119.800 0.193 0.000 2.384 112 Q HA 0.411 4.751 4.340 -0.000 0.000 0.207 112 Q C 0.995 177.050 176.000 0.091 0.000 0.904 112 Q CA 0.526 56.463 55.803 0.223 0.000 0.933 112 Q CB 0.550 29.374 28.738 0.145 0.000 1.077 112 Q HN 1.388 nan 8.270 nan 0.000 0.522 113 G N 0.429 109.156 108.800 -0.122 0.000 3.190 113 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.686 113 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.686 113 G C -0.580 174.196 174.900 -0.207 0.000 1.033 113 G CA -0.541 44.217 45.100 -0.569 0.000 0.797 113 G HN 0.013 nan 8.290 nan 0.000 0.567 114 T N 2.971 117.492 114.554 -0.056 0.000 2.728 114 T HA 0.545 4.894 4.350 -0.000 0.000 0.296 114 T C 0.829 175.573 174.700 0.073 0.000 0.940 114 T CA 0.162 62.289 62.100 0.047 0.000 1.013 114 T CB 0.972 69.910 68.868 0.117 0.000 0.912 114 T HN 0.719 nan 8.240 nan 0.000 0.484 115 T N 4.747 119.326 114.554 0.042 0.000 2.738 115 T HA 0.270 4.620 4.350 -0.000 0.000 0.293 115 T C -0.012 174.738 174.700 0.083 0.000 0.913 115 T CA -0.437 61.699 62.100 0.059 0.000 1.103 115 T CB -0.026 68.863 68.868 0.035 0.000 0.880 115 T HN 0.315 nan 8.240 nan 0.000 0.526 116 L N 5.041 126.345 121.223 0.135 0.000 2.265 116 L HA 0.450 4.790 4.340 -0.000 0.000 0.289 116 L C 0.080 177.000 176.870 0.083 0.000 1.033 116 L CA 0.020 54.924 54.840 0.107 0.000 0.814 116 L CB 0.973 43.116 42.059 0.140 0.000 1.203 116 L HN 0.518 nan 8.230 nan 0.000 0.423 117 T N 4.333 118.915 114.554 0.047 0.000 2.875 117 T HA 0.724 5.074 4.350 -0.000 0.000 0.284 117 T C -0.784 173.931 174.700 0.025 0.000 0.995 117 T CA -0.488 61.633 62.100 0.035 0.000 1.060 117 T CB 1.470 70.353 68.868 0.025 0.000 0.967 117 T HN 0.392 nan 8.240 nan 0.000 0.476 118 V N 2.312 122.240 119.914 0.023 0.000 2.653 118 V HA 0.631 4.751 4.120 -0.000 0.000 0.298 118 V C -0.432 175.669 176.094 0.010 0.000 1.097 118 V CA -1.037 61.271 62.300 0.013 0.000 0.908 118 V CB 1.594 33.425 31.823 0.013 0.000 1.024 118 V HN 1.071 nan 8.190 nan 0.000 0.435 119 S N 2.396 118.099 115.700 0.006 0.000 2.570 119 S HA 0.961 5.431 4.470 -0.000 0.000 0.286 119 S C -0.595 174.007 174.600 0.003 0.000 1.099 119 S CA -0.518 57.684 58.200 0.003 0.000 0.913 119 S CB 2.390 65.589 63.200 -0.002 0.000 1.085 119 S HN 1.114 nan 8.310 nan 0.000 0.480 120 S N 0.000 115.702 115.700 0.003 0.000 2.498 120 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 120 S CA 0.000 58.202 58.200 0.003 0.000 1.107 120 S CB 0.000 63.203 63.200 0.005 0.000 0.593 120 S HN 0.000 nan 8.310 nan 0.000 0.517