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 2j56_1_M 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 0.000 174.722 174.700 0.037 0.000 1.109 7 T CA 0.000 62.120 62.100 0.034 0.000 1.349 7 T CB 0.000 68.895 68.868 0.045 0.000 0.612 8 D N 3.544 123.966 120.400 0.037 0.000 2.346 8 D HA 0.236 4.876 4.640 0.000 0.000 0.260 8 D C -0.837 175.494 176.300 0.052 0.000 1.252 8 D CA -1.843 52.179 54.000 0.038 0.000 0.895 8 D CB 1.279 42.099 40.800 0.033 0.000 1.097 8 D HN 0.107 nan 8.370 nan 0.000 0.489 9 P HA -0.088 nan 4.420 nan 0.000 0.220 9 P C 0.921 178.260 177.300 0.065 0.000 1.148 9 P CA 0.794 63.930 63.100 0.061 0.000 0.803 9 P CB 0.403 32.130 31.700 0.045 0.000 0.782 10 R N -0.630 119.900 120.500 0.051 0.000 2.280 10 R HA 0.299 4.639 4.340 0.000 0.000 0.195 10 R C 1.088 177.421 176.300 0.054 0.000 0.935 10 R CA -0.065 56.063 56.100 0.046 0.000 1.033 10 R CB -0.100 30.219 30.300 0.032 0.000 0.964 10 R HN 0.112 nan 8.270 nan 0.000 0.489 11 A N 1.874 124.730 122.820 0.060 0.000 2.425 11 A HA 0.050 4.370 4.320 0.000 0.000 0.242 11 A C -0.147 177.493 177.584 0.092 0.000 1.077 11 A CA -0.248 51.825 52.037 0.061 0.000 0.781 11 A CB 0.188 19.217 19.000 0.049 0.000 1.020 11 A HN 0.178 nan 8.150 nan 0.000 0.494 12 K N 1.015 121.465 120.400 0.083 0.000 2.530 12 K HA -0.052 4.268 4.320 0.000 0.000 0.280 12 K C -0.363 176.340 176.600 0.172 0.000 1.004 12 K CA 0.229 56.587 56.287 0.118 0.000 1.071 12 K CB 0.210 32.757 32.500 0.078 0.000 0.876 12 K HN 0.640 nan 8.250 nan 0.000 0.487 13 W N 5.041 126.359 121.300 0.031 0.000 2.210 13 W HA 0.254 4.915 4.660 0.000 0.000 0.330 13 W C -1.125 175.429 176.519 0.058 0.000 1.334 13 W CA -0.274 57.100 57.345 0.049 0.000 1.227 13 W CB 0.648 30.142 29.460 0.057 0.000 1.178 13 W HN 0.183 nan 8.180 nan 0.000 0.560 14 V N 9.364 128.997 119.914 -0.470 0.000 2.380 14 V HA 0.273 4.393 4.120 0.000 0.000 0.286 14 V C -1.692 173.954 176.094 -0.746 0.000 1.015 14 V CA -1.901 60.160 62.300 -0.398 0.000 0.834 14 V CB 1.081 32.783 31.823 -0.201 0.000 1.009 14 V HN 0.465 nan 8.190 nan 0.000 0.428 15 P HA 0.371 nan 4.420 nan 0.000 0.274 15 P C -1.194 175.968 177.300 -0.230 0.000 1.231 15 P CA -0.292 62.435 63.100 -0.623 0.000 0.790 15 P CB 1.171 32.774 31.700 -0.161 0.000 0.951 16 Q N -0.050 119.687 119.800 -0.105 0.000 2.484 16 Q HA 0.555 4.895 4.340 0.000 0.000 0.285 16 Q C -1.008 175.103 176.000 0.185 0.000 1.097 16 Q CA -0.586 55.232 55.803 0.024 0.000 0.802 16 Q CB 0.883 29.638 28.738 0.029 0.000 1.444 16 Q HN 0.162 nan 8.270 nan 0.000 0.429 17 D N -0.486 120.034 120.400 0.201 0.000 2.788 17 D HA 0.181 4.821 4.640 0.000 0.000 0.289 17 D C -0.476 176.004 176.300 0.300 0.000 1.340 17 D CA -0.033 54.188 54.000 0.369 0.000 0.831 17 D CB 0.054 40.968 40.800 0.191 0.000 1.103 17 D HN 0.698 nan 8.370 nan 0.000 0.476 18 N N -1.070 117.773 118.700 0.238 0.000 2.166 18 N HA 0.040 4.781 4.740 0.000 0.000 0.213 18 N C -0.579 174.975 175.510 0.073 0.000 1.222 18 N CA -0.234 52.893 53.050 0.128 0.000 0.900 18 N CB 1.155 39.688 38.487 0.077 0.000 1.055 18 N HN -0.049 nan 8.380 nan 0.000 0.515 19 D N 1.348 121.793 120.400 0.076 0.000 2.452 19 D HA 0.127 4.767 4.640 0.000 0.000 0.226 19 D C 0.854 177.057 176.300 -0.163 0.000 1.366 19 D CA -0.635 53.347 54.000 -0.030 0.000 0.986 19 D CB 1.298 42.112 40.800 0.023 0.000 1.420 19 D HN 0.185 nan 8.370 nan 0.000 0.583 20 I N 0.454 120.764 120.570 -0.434 0.000 2.756 20 I HA -0.067 4.103 4.170 0.000 0.000 0.262 20 I C 1.026 177.102 176.117 -0.068 0.000 1.225 20 I CA 0.759 61.658 61.300 -0.668 0.000 1.472 20 I CB 0.067 37.650 38.000 -0.695 0.000 1.094 20 I HN 0.245 nan 8.210 nan 0.000 0.454 21 Q N 1.678 121.465 119.800 -0.021 0.000 2.403 21 Q HA 0.326 4.666 4.340 0.000 0.000 0.203 21 Q C 0.762 176.826 176.000 0.107 0.000 0.932 21 Q CA 0.240 56.075 55.803 0.053 0.000 0.945 21 Q CB 0.354 29.100 28.738 0.013 0.000 1.045 21 Q HN 0.692 nan 8.270 nan 0.000 0.511 22 A N -0.327 122.581 122.820 0.147 0.000 2.303 22 A HA 0.191 4.511 4.320 0.000 0.000 0.317 22 A C 0.739 178.506 177.584 0.305 0.000 1.149 22 A CA -0.653 51.488 52.037 0.174 0.000 0.822 22 A CB 0.824 19.903 19.000 0.132 0.000 1.131 22 A HN 0.371 nan 8.150 nan 0.000 0.493 23 c N 0.669 119.434 118.600 0.275 0.000 2.466 23 c HA -0.020 4.550 4.570 0.000 0.000 0.283 23 c C 1.306 175.728 174.090 0.552 0.000 1.472 23 c CA 0.977 57.530 56.329 0.374 0.000 1.765 23 c CB -1.476 41.192 42.510 0.262 0.000 1.724 23 c HN 0.891 nan 8.230 nan 0.000 0.560 24 D N -1.479 119.140 120.400 0.366 0.000 2.368 24 D HA -0.003 4.637 4.640 0.000 0.000 0.218 24 D C 0.286 176.657 176.300 0.118 0.000 1.112 24 D CA -0.455 53.627 54.000 0.136 0.000 0.834 24 D CB -0.674 39.995 40.800 -0.218 0.000 0.953 24 D HN 0.484 nan 8.370 nan 0.000 0.505 25 Y N 2.398 122.793 120.300 0.159 0.000 2.597 25 Y HA 0.033 4.583 4.550 0.000 0.000 0.336 25 Y C 1.716 177.670 175.900 0.089 0.000 1.216 25 Y CA -0.872 57.223 58.100 -0.009 0.000 1.463 25 Y CB 0.586 38.889 38.460 -0.262 0.000 1.303 25 Y HN 0.148 nan 8.280 nan 0.000 0.576 26 W N 5.708 126.559 121.300 -0.747 0.000 2.363 26 W HA -0.125 4.535 4.660 0.000 0.000 0.296 26 W C 0.880 177.341 176.519 -0.096 0.000 1.212 26 W CA 1.293 58.479 57.345 -0.265 0.000 1.260 26 W CB -0.468 28.791 29.460 -0.336 0.000 1.131 26 W HN 0.590 nan 8.180 nan 0.000 0.530 27 R N 0.089 119.757 120.500 -1.387 0.000 2.280 27 R HA -0.081 4.260 4.340 0.000 0.000 0.207 27 R C 0.981 177.257 176.300 -0.040 0.000 1.043 27 R CA 0.810 56.384 56.100 -0.878 0.000 1.006 27 R CB -0.506 29.174 30.300 -1.032 0.000 0.885 27 R HN 0.252 nan 8.270 nan 0.000 0.467 28 H N -0.229 118.935 119.070 0.156 0.000 2.567 28 H HA 0.040 4.596 4.556 0.000 0.000 0.294 28 H C 1.904 177.228 175.328 -0.006 0.000 1.050 28 H CA -0.678 55.521 56.048 0.251 0.000 1.168 28 H CB -0.567 29.374 29.762 0.297 0.000 1.422 28 H HN 0.338 nan 8.280 nan 0.000 0.562 29 c N -1.326 117.259 118.600 -0.025 0.000 2.410 29 c HA 0.008 4.578 4.570 0.000 0.000 0.281 29 c C 1.866 175.648 174.090 -0.514 0.000 1.318 29 c CA 0.721 56.627 56.329 -0.704 0.000 1.776 29 c CB -0.567 41.724 42.510 -0.365 0.000 1.942 29 c HN 0.396 nan 8.230 nan 0.000 0.508 30 S N -0.531 114.980 115.700 -0.314 0.000 2.809 30 S HA 0.442 4.912 4.470 0.000 0.000 0.248 30 S C -0.039 173.995 174.600 -0.943 0.000 1.071 30 S CA -0.529 57.364 58.200 -0.513 0.000 1.059 30 S CB -0.509 62.522 63.200 -0.282 0.000 0.923 30 S HN 0.604 nan 8.310 nan 0.000 0.516 31 I N 2.210 122.338 120.570 -0.736 0.000 2.634 31 I HA 0.227 4.397 4.170 0.000 0.000 0.284 31 I C -0.557 175.365 176.117 -0.325 0.000 1.124 31 I CA 0.280 61.246 61.300 -0.556 0.000 1.417 31 I CB 0.657 38.546 38.000 -0.185 0.000 1.396 31 I HN 0.168 nan 8.210 nan 0.000 0.571 32 D N 5.474 125.726 120.400 -0.247 0.000 2.402 32 D HA 0.621 5.261 4.640 0.000 0.000 0.252 32 D C -0.261 175.913 176.300 -0.209 0.000 1.294 32 D CA 0.397 54.279 54.000 -0.196 0.000 0.948 32 D CB 1.042 41.725 40.800 -0.194 0.000 1.202 32 D HN 0.800 nan 8.370 nan 0.000 0.561 33 G N 3.292 112.009 108.800 -0.138 0.000 2.272 33 G HA2 0.020 3.980 3.960 0.000 0.000 0.068 33 G HA3 0.020 3.980 3.960 0.000 0.000 0.068 33 G C -1.271 173.679 174.900 0.083 0.000 1.073 33 G CA -0.727 44.332 45.100 -0.069 0.000 1.154 33 G HN 0.492 nan 8.290 nan 0.000 0.429 34 N N -0.021 118.796 118.700 0.194 0.000 2.235 34 N HA 0.491 5.231 4.740 0.000 0.000 0.293 34 N C -0.916 174.579 175.510 -0.026 0.000 1.083 34 N CA -0.620 52.454 53.050 0.040 0.000 0.801 34 N CB 2.595 41.074 38.487 -0.012 0.000 1.559 34 N HN 0.409 nan 8.380 nan 0.000 0.472 35 I N 1.529 122.051 120.570 -0.080 0.000 2.436 35 I HA 0.016 4.186 4.170 0.000 0.000 0.289 35 I C 1.553 177.626 176.117 -0.072 0.000 1.083 35 I CA -0.370 60.862 61.300 -0.113 0.000 1.372 35 I CB 0.394 38.320 38.000 -0.124 0.000 1.408 35 I HN 0.618 nan 8.210 nan 0.000 0.516 36 c N 3.815 122.383 118.600 -0.054 0.000 2.410 36 c HA -0.177 4.393 4.570 0.000 0.000 0.281 36 c C 2.277 176.354 174.090 -0.023 0.000 1.318 36 c CA 0.953 57.257 56.329 -0.042 0.000 1.776 36 c CB -1.080 41.419 42.510 -0.018 0.000 1.942 36 c HN 0.877 nan 8.230 nan 0.000 0.508 37 D N -0.454 119.935 120.400 -0.018 0.000 2.263 37 D HA -0.113 4.527 4.640 0.000 0.000 0.208 37 D C 1.585 177.877 176.300 -0.014 0.000 0.971 37 D CA 0.980 54.971 54.000 -0.016 0.000 0.867 37 D CB -0.122 40.666 40.800 -0.021 0.000 0.929 37 D HN 0.494 nan 8.370 nan 0.000 0.492 38 c N -0.150 118.439 118.600 -0.018 0.000 2.613 38 c HA 0.241 4.812 4.570 0.000 0.000 0.273 38 c C 1.390 175.478 174.090 -0.002 0.000 1.304 38 c CA 0.429 56.751 56.329 -0.012 0.000 1.702 38 c CB -1.277 41.223 42.510 -0.017 0.000 1.792 38 c HN 0.385 nan 8.230 nan 0.000 0.588 39 S N -1.195 114.511 115.700 0.010 0.000 3.021 39 S HA 0.484 4.954 4.470 0.000 0.000 0.252 39 S C 0.852 175.495 174.600 0.072 0.000 0.996 39 S CA 0.566 58.805 58.200 0.065 0.000 1.084 39 S CB 0.046 63.321 63.200 0.124 0.000 1.021 39 S HN 0.850 nan 8.310 nan 0.000 0.566 40 G N 0.001 108.819 108.800 0.029 0.000 2.159 40 G HA2 -0.078 3.883 3.960 0.000 0.000 0.227 40 G HA3 -0.078 3.883 3.960 0.000 0.000 0.227 40 G C 0.578 175.474 174.900 -0.007 0.000 0.986 40 G CA -0.134 44.973 45.100 0.012 0.000 0.651 40 G HN 1.086 nan 8.290 nan 0.000 0.523 41 G N -0.227 108.570 108.800 -0.005 0.000 2.531 41 G HA2 0.843 4.803 3.960 0.000 0.000 0.253 41 G HA3 0.843 4.803 3.960 0.000 0.000 0.253 41 G C 0.499 175.388 174.900 -0.018 0.000 1.439 41 G CA 0.977 46.066 45.100 -0.018 0.000 1.056 41 G HN 1.765 nan 8.290 nan 0.000 0.555 42 S N -2.291 113.397 115.700 -0.020 0.000 2.840 42 S HA 0.383 4.853 4.470 0.000 0.000 0.307 42 S C 0.946 175.536 174.600 -0.018 0.000 1.180 42 S CA -0.114 58.073 58.200 -0.023 0.000 0.846 42 S CB 0.950 64.134 63.200 -0.026 0.000 1.233 42 S HN 0.727 nan 8.310 nan 0.000 0.548 43 L N 1.491 122.698 121.223 -0.027 0.000 2.043 43 L HA 0.025 4.365 4.340 0.000 0.000 0.212 43 L C 2.036 178.908 176.870 0.003 0.000 1.075 43 L CA 3.037 57.870 54.840 -0.011 0.000 0.752 43 L CB -1.061 40.968 42.059 -0.051 0.000 0.891 43 L HN 1.099 nan 8.230 nan 0.000 0.432 44 T N -4.274 110.270 114.554 -0.017 0.000 3.091 44 T HA 0.318 4.668 4.350 0.000 0.000 0.277 44 T C 0.372 175.059 174.700 -0.022 0.000 0.996 44 T CA -0.593 61.493 62.100 -0.023 0.000 0.897 44 T CB -0.285 68.562 68.868 -0.034 0.000 1.109 44 T HN 0.198 nan 8.240 nan 0.000 0.534 45 N N 0.061 118.749 118.700 -0.020 0.000 2.265 45 N HA 0.485 5.225 4.740 0.000 0.000 0.300 45 N C -0.987 174.506 175.510 -0.028 0.000 1.148 45 N CA -0.425 52.610 53.050 -0.024 0.000 0.772 45 N CB 1.930 40.401 38.487 -0.027 0.000 1.434 45 N HN 0.157 nan 8.380 nan 0.000 0.481 46 c N 1.352 119.928 118.600 -0.039 0.000 2.459 46 c HA 0.435 5.005 4.570 0.000 0.000 0.374 46 c C -1.783 172.261 174.090 -0.077 0.000 1.241 46 c CA -0.746 55.549 56.329 -0.057 0.000 2.352 46 c CB 0.572 43.035 42.510 -0.078 0.000 2.490 46 c HN 0.546 nan 8.230 nan 0.000 0.583 47 P HA 0.206 nan 4.420 nan 0.000 0.272 47 P C -2.535 174.653 177.300 -0.187 0.000 1.230 47 P CA -0.778 62.251 63.100 -0.118 0.000 0.788 47 P CB -0.358 31.276 31.700 -0.109 0.000 0.949 48 P HA 0.033 nan 4.420 nan 0.000 0.265 48 P C 1.056 178.230 177.300 -0.211 0.000 1.187 48 P CA 1.210 64.235 63.100 -0.125 0.000 0.766 48 P CB 0.003 31.668 31.700 -0.059 0.000 0.820 49 G N 1.191 109.891 108.800 -0.166 0.000 2.253 49 G HA2 -0.235 3.725 3.960 0.000 0.000 0.251 49 G HA3 -0.235 3.725 3.960 0.000 0.000 0.251 49 G C 0.423 175.127 174.900 -0.327 0.000 0.998 49 G CA 0.509 45.525 45.100 -0.140 0.000 0.621 49 G HN 0.868 nan 8.290 nan 0.000 0.524 50 T N -1.166 113.059 114.554 -0.548 0.000 2.881 50 T HA 0.714 5.064 4.350 0.000 0.000 0.278 50 T C -0.265 174.300 174.700 -0.224 0.000 0.982 50 T CA -0.409 61.381 62.100 -0.517 0.000 0.989 50 T CB 2.154 70.654 68.868 -0.613 0.000 1.058 50 T HN 0.192 nan 8.240 nan 0.000 0.529 51 K N 1.136 121.447 120.400 -0.147 0.000 2.270 51 K HA 0.509 4.829 4.320 0.000 0.000 0.255 51 K C -1.028 175.542 176.600 -0.051 0.000 0.936 51 K CA -0.981 55.264 56.287 -0.072 0.000 0.809 51 K CB 1.963 34.442 32.500 -0.034 0.000 1.131 51 K HN 0.616 nan 8.250 nan 0.000 0.427 52 L N 2.324 123.529 121.223 -0.031 0.000 2.260 52 L HA 0.388 4.728 4.340 0.000 0.000 0.289 52 L C -0.114 176.767 176.870 0.017 0.000 1.057 52 L CA -0.158 54.675 54.840 -0.012 0.000 0.811 52 L CB 0.641 42.691 42.059 -0.016 0.000 1.184 52 L HN 0.773 nan 8.230 nan 0.000 0.429 53 A N 3.272 126.116 122.820 0.039 0.000 2.483 53 A HA 0.377 4.697 4.320 0.000 0.000 0.238 53 A C 1.187 178.813 177.584 0.071 0.000 1.070 53 A CA 0.475 52.557 52.037 0.076 0.000 0.770 53 A CB -0.064 19.008 19.000 0.120 0.000 1.008 53 A HN 0.957 nan 8.150 nan 0.000 0.497 54 T N -1.142 113.465 114.554 0.089 0.000 3.015 54 T HA 0.501 4.851 4.350 0.000 0.000 0.250 54 T C 0.619 175.352 174.700 0.056 0.000 1.057 54 T CA 0.643 62.779 62.100 0.060 0.000 1.066 54 T CB -0.063 68.837 68.868 0.054 0.000 0.959 54 T HN 1.301 nan 8.240 nan 0.000 0.488 55 A N 1.318 124.208 122.820 0.117 0.000 2.337 55 A HA 0.877 5.197 4.320 0.000 0.000 0.331 55 A C 0.079 177.693 177.584 0.050 0.000 1.137 55 A CA -0.388 51.702 52.037 0.087 0.000 0.807 55 A CB 1.467 20.605 19.000 0.231 0.000 1.250 55 A HN 0.839 nan 8.150 nan 0.000 0.468 59 A N 0.525 123.556 122.820 0.352 0.000 2.604 59 A HA 0.899 5.219 4.320 0.000 0.000 0.295 59 A C -0.531 177.209 177.584 0.259 0.000 1.067 59 A CA 0.084 52.334 52.037 0.353 0.000 0.683 59 A CB 1.650 20.851 19.000 0.336 0.000 1.281 59 A HN 2.225 nan 8.150 nan 0.000 0.407 60 S N 0.247 116.071 115.700 0.206 0.000 2.474 60 S HA 0.492 4.962 4.470 0.000 0.000 0.276 60 S C -0.299 174.437 174.600 0.227 0.000 1.227 60 S CA -0.240 58.072 58.200 0.187 0.000 1.050 60 S CB -0.714 62.558 63.200 0.120 0.000 0.939 60 S HN 0.858 nan 8.310 nan 0.000 0.490 61 c N 5.448 124.242 118.600 0.322 0.000 2.417 61 c HA 0.440 5.010 4.570 0.000 0.000 0.324 61 c C -0.481 173.912 174.090 0.505 0.000 1.240 61 c CA -0.969 55.622 56.329 0.438 0.000 1.632 61 c CB 0.266 43.077 42.510 0.502 0.000 2.241 61 c HN 0.914 nan 8.230 nan 0.000 0.499 62 Y N 3.427 123.919 120.300 0.320 0.000 2.393 62 Y HA 0.302 4.852 4.550 0.000 0.000 0.338 62 Y C 0.359 176.241 175.900 -0.029 0.000 1.029 62 Y CA 0.188 58.366 58.100 0.129 0.000 1.239 62 Y CB 0.216 38.731 38.460 0.093 0.000 1.170 62 Y HN 0.730 nan 8.280 nan 0.000 0.515 63 N N 8.844 126.919 118.700 -1.041 0.000 2.420 63 N HA 0.239 4.979 4.740 0.000 0.000 0.249 63 N C -2.080 172.654 175.510 -1.295 0.000 1.033 63 N CA -2.549 49.566 53.050 -1.559 0.000 0.944 63 N CB 1.358 38.786 38.487 -1.765 0.000 1.113 63 N HN 0.405 nan 8.380 nan 0.000 0.502 64 P HA -0.049 nan 4.420 nan 0.000 0.223 64 P C 0.887 177.989 177.300 -0.329 0.000 1.151 64 P CA 0.930 63.777 63.100 -0.423 0.000 0.787 64 P CB 0.369 31.986 31.700 -0.138 0.000 0.788 65 T N 0.876 115.195 114.554 -0.391 0.000 2.777 65 T HA -0.113 4.237 4.350 0.000 0.000 0.266 65 T C 1.114 175.689 174.700 -0.208 0.000 1.040 65 T CA 2.064 64.019 62.100 -0.241 0.000 1.141 65 T CB -0.537 68.204 68.868 -0.211 0.000 0.868 65 T HN 0.355 nan 8.240 nan 0.000 0.444 66 D N -0.937 119.294 120.400 -0.282 0.000 2.469 66 D HA 0.259 4.899 4.640 0.000 0.000 0.213 66 D C 1.318 177.500 176.300 -0.197 0.000 1.135 66 D CA 0.513 54.405 54.000 -0.180 0.000 0.834 66 D CB -0.539 40.195 40.800 -0.109 0.000 1.009 66 D HN 0.354 nan 8.370 nan 0.000 0.507 67 G N 0.403 109.008 108.800 -0.325 0.000 2.180 67 G HA2 -0.300 3.660 3.960 0.000 0.000 0.263 67 G HA3 -0.300 3.660 3.960 0.000 0.000 0.263 67 G C 0.030 174.822 174.900 -0.181 0.000 0.989 67 G CA 0.387 45.357 45.100 -0.217 0.000 0.692 67 G HN 0.414 nan 8.290 nan 0.000 0.526 68 Q N 0.011 119.606 119.800 -0.342 0.000 2.226 68 Q HA 0.618 4.958 4.340 0.000 0.000 0.256 68 Q C -0.227 175.508 176.000 -0.442 0.000 0.962 68 Q CA -0.316 55.275 55.803 -0.354 0.000 0.887 68 Q CB 1.830 30.288 28.738 -0.467 0.000 1.282 68 Q HN 0.204 nan 8.270 nan 0.000 0.449 69 S N 1.373 116.874 115.700 -0.332 0.000 2.489 69 S HA 0.576 5.046 4.470 0.000 0.000 0.291 69 S C -1.005 173.390 174.600 -0.342 0.000 1.151 69 S CA -0.442 57.671 58.200 -0.145 0.000 1.082 69 S CB 0.329 63.558 63.200 0.048 0.000 1.019 69 S HN 0.309 nan 8.310 nan 0.000 0.492 70 Y N 1.130 121.527 120.300 0.161 0.000 2.485 70 Y HA 0.508 5.059 4.550 0.000 0.000 0.345 70 Y C -0.223 175.770 175.900 0.156 0.000 0.998 70 Y CA -1.116 57.086 58.100 0.169 0.000 1.059 70 Y CB 0.934 39.553 38.460 0.264 0.000 1.234 70 Y HN 0.427 nan 8.280 nan 0.000 0.461 71 L N 4.511 125.880 121.223 0.244 0.000 2.325 71 L HA 0.303 4.643 4.340 0.000 0.000 0.284 71 L C -0.919 176.000 176.870 0.082 0.000 1.089 71 L CA -0.051 54.881 54.840 0.153 0.000 0.836 71 L CB -0.332 41.789 42.059 0.104 0.000 1.184 71 L HN 0.367 nan 8.230 nan 0.000 0.444 72 I N 4.915 125.487 120.570 0.003 0.000 2.365 72 I HA 0.359 4.529 4.170 0.000 0.000 0.291 72 I C 0.505 176.396 176.117 -0.378 0.000 1.004 72 I CA -0.578 60.570 61.300 -0.253 0.000 1.311 72 I CB 1.024 38.735 38.000 -0.482 0.000 1.401 72 I HN 0.658 nan 8.210 nan 0.000 0.491 73 A N 6.915 129.520 122.820 -0.358 0.000 2.280 73 A HA 0.430 4.750 4.320 0.000 0.000 0.320 73 A C -0.814 176.570 177.584 -0.334 0.000 1.366 73 A CA -0.414 51.454 52.037 -0.282 0.000 0.938 73 A CB -0.282 18.620 19.000 -0.164 0.000 1.157 73 A HN 0.537 nan 8.150 nan 0.000 0.536 74 Y N 2.689 122.961 120.300 -0.048 0.000 2.724 74 Y HA 0.144 4.694 4.550 0.000 0.000 0.354 74 Y C 0.999 176.922 175.900 0.040 0.000 1.270 74 Y CA 0.203 58.309 58.100 0.010 0.000 1.902 74 Y CB -0.392 38.089 38.460 0.034 0.000 1.981 74 Y HN 0.587 nan 8.280 nan 0.000 0.428 75 R N 1.000 121.559 120.500 0.098 0.000 2.438 75 R HA 0.120 4.460 4.340 0.000 0.000 0.287 75 R C -0.501 175.903 176.300 0.173 0.000 1.077 75 R CA -0.486 55.685 56.100 0.119 0.000 1.034 75 R CB 0.470 30.798 30.300 0.047 0.000 0.993 75 R HN 0.319 nan 8.270 nan 0.000 0.459 76 D N 1.280 121.811 120.400 0.219 0.000 2.283 76 D HA 0.153 4.793 4.640 0.000 0.000 0.248 76 D C -0.358 175.989 176.300 0.078 0.000 1.072 76 D CA -0.315 53.809 54.000 0.207 0.000 0.929 76 D CB 1.065 42.056 40.800 0.319 0.000 1.182 76 D HN 0.421 nan 8.370 nan 0.000 0.433 77 c N 1.718 120.315 118.600 -0.005 0.000 2.319 77 c HA 0.624 5.194 4.570 0.000 0.000 0.335 77 c C 0.306 174.341 174.090 -0.091 0.000 1.274 77 c CA -0.660 55.636 56.329 -0.055 0.000 1.806 77 c CB -0.178 42.295 42.510 -0.061 0.000 2.329 77 c HN 0.558 nan 8.230 nan 0.000 0.524 78 c N 0.928 119.480 118.600 -0.079 0.000 3.044 78 c HA 0.898 5.468 4.570 0.000 0.000 0.315 78 c C 1.092 175.167 174.090 -0.026 0.000 1.320 78 c CA 0.465 56.770 56.329 -0.039 0.000 1.582 78 c CB 0.996 43.498 42.510 -0.013 0.000 2.039 78 c HN 1.244 nan 8.230 nan 0.000 0.466 79 G N 0.059 108.881 108.800 0.037 0.000 2.141 79 G HA2 -0.181 3.779 3.960 0.000 0.000 0.242 79 G HA3 -0.181 3.779 3.960 0.000 0.000 0.242 79 G C -0.635 174.416 174.900 0.251 0.000 0.982 79 G CA 0.394 45.549 45.100 0.092 0.000 0.662 79 G HN 0.624 nan 8.290 nan 0.000 0.527 80 Y N -0.316 119.930 120.300 -0.090 0.000 2.545 80 Y HA 0.663 5.213 4.550 0.000 0.000 0.348 80 Y C 0.354 176.259 175.900 0.009 0.000 1.002 80 Y CA -2.179 55.862 58.100 -0.098 0.000 1.039 80 Y CB 1.324 39.591 38.460 -0.321 0.000 1.271 80 Y HN 0.108 nan 8.280 nan 0.000 0.467 81 N N 0.362 119.137 118.700 0.125 0.000 2.416 81 N HA 0.016 4.756 4.740 0.000 0.000 0.246 81 N C -0.575 175.069 175.510 0.223 0.000 1.260 81 N CA 0.101 53.224 53.050 0.121 0.000 0.897 81 N CB 0.806 39.318 38.487 0.042 0.000 1.110 81 N HN 0.537 nan 8.380 nan 0.000 0.439 82 V N 2.270 122.270 119.914 0.142 0.000 2.694 82 V HA -0.060 4.060 4.120 0.000 0.000 0.306 82 V C 1.680 177.784 176.094 0.017 0.000 1.054 82 V CA 0.991 63.339 62.300 0.080 0.000 1.161 82 V CB 0.412 32.331 31.823 0.160 0.000 0.916 82 V HN 0.914 nan 8.190 nan 0.000 0.490 83 S N 4.312 119.874 115.700 -0.229 0.000 2.402 83 S HA 0.038 4.508 4.470 0.000 0.000 0.229 83 S C 1.692 176.268 174.600 -0.041 0.000 1.021 83 S CA 1.155 59.243 58.200 -0.187 0.000 0.974 83 S CB -0.535 62.385 63.200 -0.467 0.000 0.800 83 S HN 2.555 nan 8.310 nan 0.000 0.484 84 G N 1.250 110.029 108.800 -0.034 0.000 2.184 84 G HA2 -0.272 3.688 3.960 0.000 0.000 0.264 84 G HA3 -0.272 3.688 3.960 0.000 0.000 0.264 84 G C 0.121 175.016 174.900 -0.008 0.000 0.975 84 G CA 0.332 45.430 45.100 -0.002 0.000 0.642 84 G HN 0.674 nan 8.290 nan 0.000 0.536 85 R N -1.174 119.309 120.500 -0.029 0.000 2.532 85 R HA 0.553 4.893 4.340 0.000 0.000 0.295 85 R C 0.868 177.155 176.300 -0.022 0.000 0.968 85 R CA -0.235 55.854 56.100 -0.018 0.000 0.916 85 R CB 1.168 31.459 30.300 -0.015 0.000 1.124 85 R HN 0.616 nan 8.270 nan 0.000 0.463 86 c N 1.983 120.580 118.600 -0.005 0.000 3.727 86 c HA -0.070 4.500 4.570 0.000 0.000 0.293 86 c C -1.891 172.197 174.090 -0.003 0.000 1.339 86 c CA -0.760 55.569 56.329 0.001 0.000 2.150 86 c CB -2.389 40.118 42.510 -0.004 0.000 1.383 86 c HN 0.645 nan 8.230 nan 0.000 0.614 87 P HA 0.481 nan 4.420 nan 0.000 0.275 87 P C -0.143 177.162 177.300 0.009 0.000 1.227 87 P CA 0.237 63.341 63.100 0.006 0.000 0.781 87 P CB 0.834 32.540 31.700 0.009 0.000 0.906 88 c N 3.103 121.700 118.600 -0.006 0.000 2.994 88 c HA 0.647 5.218 4.570 0.000 0.000 0.305 88 c C -0.736 173.333 174.090 -0.036 0.000 1.251 88 c CA -0.391 55.940 56.329 0.003 0.000 1.478 88 c CB 1.677 44.196 42.510 0.015 0.000 1.922 88 c HN 0.548 nan 8.230 nan 0.000 0.472 89 L N 4.017 125.220 121.223 -0.032 0.000 2.568 89 L HA 0.561 4.901 4.340 0.000 0.000 0.262 89 L C -1.302 175.510 176.870 -0.098 0.000 0.980 89 L CA 0.033 54.825 54.840 -0.080 0.000 0.882 89 L CB 0.495 42.513 42.059 -0.069 0.000 1.198 89 L HN 0.728 nan 8.230 nan 0.000 0.425 90 N N 2.035 120.625 118.700 -0.185 0.000 2.362 90 N HA 0.732 5.472 4.740 0.000 0.000 0.299 90 N C -0.204 175.125 175.510 -0.302 0.000 1.170 90 N CA -0.019 52.847 53.050 -0.306 0.000 0.825 90 N CB 2.172 40.329 38.487 -0.550 0.000 1.299 90 N HN 0.546 nan 8.380 nan 0.000 0.502 91 T N -2.986 111.392 114.554 -0.294 0.000 3.604 91 T HA 0.171 4.521 4.350 0.000 0.000 0.305 91 T C -0.475 174.118 174.700 -0.179 0.000 0.978 91 T CA -0.544 61.437 62.100 -0.198 0.000 0.999 91 T CB -0.012 68.782 68.868 -0.123 0.000 1.204 91 T HN 0.154 nan 8.240 nan 0.000 0.476 92 E N 1.882 121.934 120.200 -0.247 0.000 2.292 92 E HA 0.398 4.748 4.350 0.000 0.000 0.265 92 E C 1.396 177.937 176.600 -0.098 0.000 1.093 92 E CA 0.845 57.150 56.400 -0.159 0.000 0.922 92 E CB 0.413 30.004 29.700 -0.180 0.000 1.001 92 E HN 0.792 nan 8.360 nan 0.000 0.444 93 G N 3.227 111.971 108.800 -0.093 0.000 2.143 93 G HA2 -0.289 3.671 3.960 0.000 0.000 0.249 93 G HA3 -0.289 3.671 3.960 0.000 0.000 0.249 93 G C 0.284 175.102 174.900 -0.136 0.000 0.981 93 G CA 0.260 45.279 45.100 -0.135 0.000 0.665 93 G HN 0.492 nan 8.290 nan 0.000 0.528 94 E N 0.544 120.695 120.200 -0.083 0.000 2.316 94 E HA 0.481 4.831 4.350 0.000 0.000 0.275 94 E C 0.516 177.095 176.600 -0.035 0.000 1.029 94 E CA -0.227 56.153 56.400 -0.034 0.000 0.871 94 E CB 0.343 30.014 29.700 -0.049 0.000 1.022 94 E HN 0.446 nan 8.360 nan 0.000 0.418 95 L N 5.118 126.345 121.223 0.007 0.000 2.332 95 L HA 0.477 4.817 4.340 0.000 0.000 0.269 95 L C -2.048 174.778 176.870 -0.073 0.000 1.016 95 L CA -2.299 52.514 54.840 -0.046 0.000 0.809 95 L CB 1.315 43.354 42.059 -0.035 0.000 1.280 95 L HN 0.396 nan 8.230 nan 0.000 0.447 96 P HA -0.000 nan 4.420 nan 0.000 0.275 96 P C 0.673 177.861 177.300 -0.186 0.000 1.270 96 P CA -0.396 62.611 63.100 -0.155 0.000 0.791 96 P CB 0.715 32.347 31.700 -0.113 0.000 1.089 97 V N 0.629 120.526 119.914 -0.029 0.000 2.720 97 V HA -0.215 3.905 4.120 0.000 0.000 0.256 97 V C 1.392 177.521 176.094 0.059 0.000 1.082 97 V CA 1.677 63.997 62.300 0.034 0.000 1.101 97 V CB -1.508 30.353 31.823 0.063 0.000 0.693 97 V HN 0.549 nan 8.190 nan 0.000 0.479 98 Y N -0.810 119.528 120.300 0.064 0.000 2.529 98 Y HA 0.403 4.953 4.550 0.000 0.000 0.290 98 Y C 1.295 177.243 175.900 0.080 0.000 1.177 98 Y CA -0.378 57.758 58.100 0.060 0.000 1.305 98 Y CB -0.146 38.340 38.460 0.043 0.000 1.047 98 Y HN 0.016 nan 8.280 nan 0.000 0.522 99 R N 1.617 121.966 120.500 -0.251 0.000 2.868 99 R HA 0.270 4.610 4.340 0.000 0.000 0.289 99 R C -2.345 173.971 176.300 0.028 0.000 1.443 99 R CA -2.091 53.965 56.100 -0.074 0.000 1.651 99 R CB 0.307 30.553 30.300 -0.091 0.000 1.242 99 R HN 0.208 nan 8.270 nan 0.000 0.621 100 P HA -0.184 nan 4.420 nan 0.000 0.219 100 P C 1.183 178.602 177.300 0.197 0.000 1.146 100 P CA 1.012 64.243 63.100 0.217 0.000 0.808 100 P CB 0.293 32.163 31.700 0.283 0.000 0.779 101 E N -0.530 119.631 120.200 -0.066 0.000 2.267 101 E HA -0.172 4.178 4.350 0.000 0.000 0.197 101 E C 0.567 176.864 176.600 -0.505 0.000 0.998 101 E CA 1.257 57.429 56.400 -0.381 0.000 0.830 101 E CB -0.819 28.549 29.700 -0.553 0.000 0.751 101 E HN 0.284 nan 8.360 nan 0.000 0.491 102 F N 0.525 120.484 119.950 0.016 0.000 2.724 102 F HA 0.432 4.959 4.527 0.000 0.000 0.310 102 F C 0.564 176.385 175.800 0.036 0.000 1.107 102 F CA -0.467 57.539 58.000 0.009 0.000 1.218 102 F CB 0.784 39.773 39.000 -0.019 0.000 1.042 102 F HN -0.014 nan 8.300 nan 0.000 0.540 103 A N 1.096 124.060 122.820 0.240 0.000 2.260 103 A HA 0.469 4.789 4.320 0.000 0.000 0.308 103 A C 0.775 178.535 177.584 0.293 0.000 1.254 103 A CA -0.349 51.812 52.037 0.207 0.000 0.874 103 A CB 0.093 19.198 19.000 0.175 0.000 1.153 103 A HN 0.297 nan 8.150 nan 0.000 0.527 104 N N 1.116 119.899 118.700 0.138 0.000 2.205 104 N HA -0.026 4.714 4.740 0.000 0.000 0.201 104 N C -0.175 175.326 175.510 -0.015 0.000 1.128 104 N CA 0.249 53.361 53.050 0.104 0.000 0.867 104 N CB 0.382 38.853 38.487 -0.028 0.000 0.996 104 N HN 0.533 nan 8.380 nan 0.000 0.503 105 D N 0.554 120.924 120.400 -0.050 0.000 2.323 105 D HA 0.074 4.714 4.640 0.000 0.000 0.209 105 D C 0.559 176.740 176.300 -0.198 0.000 0.973 105 D CA 0.161 54.089 54.000 -0.120 0.000 0.874 105 D CB 0.742 41.487 40.800 -0.091 0.000 0.930 105 D HN 0.387 nan 8.370 nan 0.000 0.521 106 I N 1.940 122.350 120.570 -0.267 0.000 2.692 106 I HA -0.085 4.085 4.170 0.000 0.000 0.284 106 I C 0.615 176.374 176.117 -0.597 0.000 1.159 106 I CA -0.304 60.673 61.300 -0.540 0.000 1.423 106 I CB 0.896 38.321 38.000 -0.958 0.000 1.380 106 I HN -0.235 nan 8.210 nan 0.000 0.580 107 I N 5.936 126.201 120.570 -0.507 0.000 2.389 107 I HA -0.050 4.120 4.170 0.000 0.000 0.295 107 I C -0.182 175.659 176.117 -0.461 0.000 1.117 107 I CA -0.081 60.998 61.300 -0.368 0.000 1.317 107 I CB -0.656 37.195 38.000 -0.249 0.000 1.431 107 I HN 0.583 nan 8.210 nan 0.000 0.521 108 W N 5.653 126.917 121.300 -0.061 0.000 1.518 108 W HA 0.181 4.841 4.660 0.000 0.000 0.426 108 W C 0.910 177.378 176.519 -0.084 0.000 0.675 108 W CA -0.531 56.794 57.345 -0.034 0.000 1.936 108 W CB 0.435 29.942 29.460 0.077 0.000 1.749 108 W HN 0.564 nan 8.180 nan 0.000 0.247 109 c N 0.391 118.899 118.600 -0.153 0.000 2.926 109 c HA 0.176 4.746 4.570 0.000 0.000 0.272 109 c C 0.943 174.969 174.090 -0.106 0.000 1.249 109 c CA -0.621 55.633 56.329 -0.125 0.000 1.691 109 c CB -1.434 40.976 42.510 -0.167 0.000 1.983 109 c HN 0.195 nan 8.230 nan 0.000 0.615 110 F N 1.186 121.246 119.950 0.184 0.000 2.602 110 F HA 0.395 4.922 4.527 0.000 0.000 0.367 110 F C 1.628 177.496 175.800 0.112 0.000 1.126 110 F CA 1.708 59.794 58.000 0.142 0.000 1.321 110 F CB -0.221 38.888 39.000 0.182 0.000 1.094 110 F HN 0.390 nan 8.300 nan 0.000 0.594 111 G N 0.769 109.722 108.800 0.255 0.000 2.225 111 G HA2 -0.181 3.780 3.960 0.000 0.000 0.254 111 G HA3 -0.181 3.780 3.960 0.000 0.000 0.254 111 G C 0.403 175.360 174.900 0.095 0.000 0.988 111 G CA -0.178 45.013 45.100 0.152 0.000 0.625 111 G HN 1.139 nan 8.290 nan 0.000 0.527 112 A N 0.476 123.344 122.820 0.081 0.000 2.531 112 A HA 0.512 4.832 4.320 0.000 0.000 0.236 112 A C 0.643 178.248 177.584 0.034 0.000 1.062 112 A CA 0.876 52.938 52.037 0.041 0.000 0.760 112 A CB 0.121 19.133 19.000 0.021 0.000 0.995 112 A HN 0.666 nan 8.150 nan 0.000 0.501 113 E N 1.065 121.277 120.200 0.019 0.000 2.467 113 E HA 0.177 4.527 4.350 0.000 0.000 0.264 113 E C 0.128 176.738 176.600 0.017 0.000 1.020 113 E CA 1.128 57.537 56.400 0.016 0.000 0.945 113 E CB 0.100 29.803 29.700 0.004 0.000 0.942 113 E HN 0.601 nan 8.360 nan 0.000 0.449 114 D N 1.489 121.901 120.400 0.019 0.000 3.076 114 D HA -0.187 4.453 4.640 0.000 0.000 0.218 114 D C -0.752 175.562 176.300 0.024 0.000 1.156 114 D CA 1.268 55.279 54.000 0.019 0.000 0.921 114 D CB -1.135 39.674 40.800 0.015 0.000 1.113 114 D HN 0.658 nan 8.370 nan 0.000 0.418 115 D N -2.153 118.266 120.400 0.031 0.000 2.751 115 D HA -0.195 4.445 4.640 0.000 0.000 0.233 115 D C 0.426 176.740 176.300 0.024 0.000 1.149 115 D CA 1.269 55.292 54.000 0.038 0.000 0.682 115 D CB -1.482 39.343 40.800 0.042 0.000 1.068 115 D HN 0.705 nan 8.370 nan 0.000 0.429 116 A N 0.038 122.868 122.820 0.016 0.000 2.524 116 A HA 0.276 4.596 4.320 0.000 0.000 0.250 116 A C 1.312 178.888 177.584 -0.013 0.000 1.078 116 A CA 0.456 52.498 52.037 0.008 0.000 0.761 116 A CB 0.341 19.345 19.000 0.007 0.000 1.012 116 A HN 0.194 nan 8.150 nan 0.000 0.500 117 M N 1.732 121.321 119.600 -0.019 0.000 2.268 117 M HA 0.074 4.554 4.480 0.000 0.000 0.355 117 M C 0.719 177.002 176.300 -0.029 0.000 0.938 117 M CA 0.389 55.651 55.300 -0.062 0.000 1.025 117 M CB -0.494 32.063 32.600 -0.072 0.000 1.773 117 M HN 0.823 nan 8.290 nan 0.000 0.613 118 T N -1.143 113.419 114.554 0.014 0.000 2.904 118 T HA 0.344 4.695 4.350 0.000 0.000 0.290 118 T C -0.576 174.178 174.700 0.091 0.000 1.018 118 T CA -0.368 61.765 62.100 0.054 0.000 1.075 118 T CB 1.474 70.378 68.868 0.060 0.000 0.986 118 T HN 0.173 nan 8.240 nan 0.000 0.523 119 Y N 1.491 121.803 120.300 0.019 0.000 2.350 119 Y HA 0.343 4.893 4.550 0.000 0.000 0.340 119 Y C 0.872 176.838 175.900 0.109 0.000 1.006 119 Y CA -0.626 57.493 58.100 0.033 0.000 1.166 119 Y CB 0.825 39.278 38.460 -0.012 0.000 1.168 119 Y HN 0.987 nan 8.280 nan 0.000 0.502 120 H N 4.147 122.719 119.070 -0.829 0.000 2.367 120 H HA 0.286 4.842 4.556 0.000 0.000 0.304 120 H C -0.111 174.701 175.328 -0.861 0.000 1.023 120 H CA 1.030 56.712 56.048 -0.610 0.000 1.342 120 H CB 0.454 30.040 29.762 -0.292 0.000 1.486 120 H HN 0.697 nan 8.280 nan 0.000 0.596 121 c N -1.664 116.352 118.600 -0.974 0.000 3.295 121 c HA 0.728 5.299 4.570 0.000 0.000 0.341 121 c C -0.841 173.155 174.090 -0.157 0.000 1.418 121 c CA -0.668 55.336 56.329 -0.543 0.000 1.240 121 c CB 1.416 43.714 42.510 -0.354 0.000 1.562 121 c HN 0.397 nan 8.230 nan 0.000 0.457 122 T N 1.667 116.271 114.554 0.083 0.000 2.841 122 T HA 0.688 5.038 4.350 0.000 0.000 0.283 122 T C -0.100 174.665 174.700 0.108 0.000 1.000 122 T CA -0.267 61.941 62.100 0.180 0.000 0.977 122 T CB 1.144 70.181 68.868 0.281 0.000 0.979 122 T HN 0.910 nan 8.240 nan 0.000 0.446 123 I N -0.754 119.879 120.570 0.105 0.000 2.924 123 I HA 0.766 4.936 4.170 0.000 0.000 0.316 123 I C 0.018 176.172 176.117 0.062 0.000 1.014 123 I CA -0.727 60.612 61.300 0.064 0.000 1.106 123 I CB 1.755 39.766 38.000 0.019 0.000 1.311 123 I HN 0.409 nan 8.210 nan 0.000 0.502 124 S N 2.898 118.612 115.700 0.024 0.000 2.327 124 S HA 0.356 4.826 4.470 0.000 0.000 0.203 124 S C -2.442 172.057 174.600 -0.169 0.000 1.326 124 S CA -0.860 57.288 58.200 -0.088 0.000 1.248 124 S CB -0.090 63.200 63.200 0.150 0.000 1.199 124 S HN 0.568 nan 8.310 nan 0.000 0.422 125 P HA 0.324 nan 4.420 nan 0.000 0.278 125 P C -0.434 176.773 177.300 -0.156 0.000 1.238 125 P CA -0.415 62.606 63.100 -0.132 0.000 0.794 125 P CB 0.889 32.533 31.700 -0.093 0.000 0.955 126 I N 2.307 122.811 120.570 -0.109 0.000 2.416 126 I HA 0.021 4.191 4.170 0.000 0.000 0.288 126 I C 1.504 177.611 176.117 -0.016 0.000 1.051 126 I CA -0.181 61.089 61.300 -0.051 0.000 1.375 126 I CB 1.205 39.176 38.000 -0.049 0.000 1.407 126 I HN 0.180 nan 8.210 nan 0.000 0.516 127 V N 2.485 122.403 119.914 0.007 0.000 3.427 127 V HA 0.709 4.829 4.120 0.000 0.000 0.305 127 V C 0.490 176.612 176.094 0.047 0.000 1.412 127 V CA 0.180 62.485 62.300 0.008 0.000 1.086 127 V CB -0.456 31.351 31.823 -0.027 0.000 0.964 127 V HN 0.940 nan 8.190 nan 0.000 0.439 128 G N -0.060 108.804 108.800 0.107 0.000 2.339 128 G HA2 0.290 4.250 3.960 0.000 0.000 0.302 128 G HA3 0.290 4.250 3.960 0.000 0.000 0.302 128 G C -1.561 173.449 174.900 0.183 0.000 1.425 128 G CA -0.965 44.206 45.100 0.120 0.000 0.899 128 G HN 0.192 nan 8.290 nan 0.000 0.619 129 K N 0.528 120.988 120.400 0.100 0.000 2.262 129 K HA 0.550 4.870 4.320 0.000 0.000 0.282 129 K C 1.219 177.787 176.600 -0.053 0.000 1.066 129 K CA 0.836 57.101 56.287 -0.038 0.000 0.901 129 K CB 0.854 33.303 32.500 -0.084 0.000 1.089 129 K HN 1.968 nan 8.250 nan 0.000 0.476 130 A N 2.135 124.910 122.820 -0.075 0.000 3.716 130 A HA -0.322 3.998 4.320 0.000 0.000 0.269 130 A C 0.615 178.225 177.584 0.043 0.000 1.016 130 A CA 2.110 54.143 52.037 -0.007 0.000 1.012 130 A CB -2.147 16.830 19.000 -0.038 0.000 0.981 130 A HN 1.042 nan 8.150 nan 0.000 0.715 131 S N 0.000 115.729 115.700 0.048 0.000 2.498 131 S HA 0.000 4.470 4.470 0.000 0.000 0.327 131 S CA 0.000 nan 58.200 nan 0.000 1.107 131 S CB 0.000 nan 63.200 nan 0.000 0.593 131 S HN 0.000 nan 8.310 nan 0.000 0.517