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 2j57_1_K 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 0.000 174.725 174.700 0.042 0.000 1.109 7 T CA 0.000 62.126 62.100 0.043 0.000 1.349 7 T CB 0.000 68.887 68.868 0.032 0.000 0.612 8 D N 5.017 125.441 120.400 0.040 0.000 2.342 8 D HA 0.273 4.913 4.640 -0.000 0.000 0.260 8 D C -0.929 175.402 176.300 0.052 0.000 1.278 8 D CA -1.714 52.309 54.000 0.039 0.000 0.910 8 D CB 1.500 42.319 40.800 0.033 0.000 1.079 8 D HN 0.171 nan 8.370 nan 0.000 0.496 9 P HA -0.042 nan 4.420 nan 0.000 0.221 9 P C 1.098 178.433 177.300 0.058 0.000 1.150 9 P CA 0.646 63.780 63.100 0.057 0.000 0.800 9 P CB 0.452 32.176 31.700 0.040 0.000 0.787 10 R N -0.467 120.060 120.500 0.046 0.000 2.246 10 R HA 0.279 4.619 4.340 -0.000 0.000 0.199 10 R C 1.083 177.413 176.300 0.050 0.000 0.984 10 R CA 0.039 56.164 56.100 0.042 0.000 1.015 10 R CB -0.198 30.119 30.300 0.029 0.000 0.930 10 R HN 0.114 nan 8.270 nan 0.000 0.475 11 A N 1.844 124.697 122.820 0.055 0.000 2.483 11 A HA 0.032 4.352 4.320 -0.000 0.000 0.238 11 A C -0.032 177.603 177.584 0.085 0.000 1.070 11 A CA -0.179 51.891 52.037 0.056 0.000 0.770 11 A CB 0.214 19.243 19.000 0.047 0.000 1.008 11 A HN 0.118 nan 8.150 nan 0.000 0.497 12 K N 0.792 121.240 120.400 0.079 0.000 2.550 12 K HA -0.104 4.216 4.320 -0.000 0.000 0.280 12 K C -0.478 176.221 176.600 0.165 0.000 0.987 12 K CA 0.305 56.659 56.287 0.112 0.000 1.048 12 K CB 0.220 32.764 32.500 0.074 0.000 0.879 12 K HN 0.677 nan 8.250 nan 0.000 0.491 13 W N 4.953 126.272 121.300 0.031 0.000 2.253 13 W HA 0.170 4.830 4.660 -0.000 0.000 0.322 13 W C -0.935 175.620 176.519 0.059 0.000 1.342 13 W CA -0.281 57.093 57.345 0.048 0.000 1.218 13 W CB 0.547 30.041 29.460 0.057 0.000 1.205 13 W HN 0.137 nan 8.180 nan 0.000 0.551 14 V N 9.598 129.245 119.914 -0.445 0.000 2.350 14 V HA 0.310 4.430 4.120 -0.000 0.000 0.285 14 V C -1.817 173.812 176.094 -0.774 0.000 1.014 14 V CA -2.035 60.004 62.300 -0.436 0.000 0.831 14 V CB 0.960 32.654 31.823 -0.215 0.000 1.000 14 V HN 0.457 nan 8.190 nan 0.000 0.433 15 P HA 0.508 nan 4.420 nan 0.000 0.276 15 P C -1.048 176.087 177.300 -0.275 0.000 1.244 15 P CA -0.454 62.234 63.100 -0.686 0.000 0.801 15 P CB 0.839 32.337 31.700 -0.338 0.000 1.006 16 Q N -0.406 119.302 119.800 -0.153 0.000 2.544 16 Q HA 0.626 4.966 4.340 -0.000 0.000 0.291 16 Q C -1.174 174.873 176.000 0.078 0.000 1.068 16 Q CA -0.549 55.239 55.803 -0.026 0.000 0.785 16 Q CB 0.859 29.604 28.738 0.011 0.000 1.481 16 Q HN 0.117 nan 8.270 nan 0.000 0.430 17 D N -0.834 119.636 120.400 0.118 0.000 2.720 17 D HA 0.218 4.858 4.640 -0.000 0.000 0.285 17 D C -0.516 175.936 176.300 0.254 0.000 1.359 17 D CA -0.005 54.143 54.000 0.247 0.000 0.818 17 D CB 0.163 41.009 40.800 0.076 0.000 1.108 17 D HN 0.667 nan 8.370 nan 0.000 0.474 18 N N -1.138 117.702 118.700 0.233 0.000 2.210 18 N HA 0.046 4.786 4.740 -0.000 0.000 0.203 18 N C -0.507 175.072 175.510 0.116 0.000 1.175 18 N CA -0.188 52.952 53.050 0.149 0.000 0.894 18 N CB 1.297 39.834 38.487 0.082 0.000 1.041 18 N HN -0.042 nan 8.380 nan 0.000 0.506 19 D N 1.246 121.737 120.400 0.152 0.000 2.470 19 D HA 0.171 4.811 4.640 -0.000 0.000 0.233 19 D C 0.765 177.014 176.300 -0.086 0.000 1.372 19 D CA -0.605 53.412 54.000 0.029 0.000 0.994 19 D CB 1.518 42.352 40.800 0.057 0.000 1.377 19 D HN 0.165 nan 8.370 nan 0.000 0.586 20 I N 0.335 120.681 120.570 -0.374 0.000 3.001 20 I HA 0.025 4.195 4.170 -0.000 0.000 0.268 20 I C 1.153 177.218 176.117 -0.087 0.000 1.267 20 I CA 0.577 61.482 61.300 -0.657 0.000 1.472 20 I CB 0.036 37.589 38.000 -0.745 0.000 1.089 20 I HN 0.206 nan 8.210 nan 0.000 0.468 21 Q N 1.685 121.474 119.800 -0.019 0.000 2.365 21 Q HA 0.364 4.704 4.340 -0.000 0.000 0.203 21 Q C 0.457 176.519 176.000 0.104 0.000 0.929 21 Q CA 0.033 55.865 55.803 0.049 0.000 0.948 21 Q CB 0.387 29.135 28.738 0.016 0.000 1.043 21 Q HN 0.701 nan 8.270 nan 0.000 0.505 22 A N -0.724 122.197 122.820 0.169 0.000 2.337 22 A HA 0.239 4.559 4.320 -0.000 0.000 0.329 22 A C 0.649 178.429 177.584 0.327 0.000 1.146 22 A CA -0.705 51.450 52.037 0.197 0.000 0.800 22 A CB 1.004 20.102 19.000 0.164 0.000 1.220 22 A HN 0.346 nan 8.150 nan 0.000 0.472 23 c N 0.613 119.385 118.600 0.287 0.000 2.419 23 c HA -0.075 4.495 4.570 -0.000 0.000 0.283 23 c C 1.743 176.193 174.090 0.600 0.000 1.373 23 c CA 1.350 57.904 56.329 0.375 0.000 1.781 23 c CB -1.175 41.492 42.510 0.261 0.000 1.886 23 c HN 0.929 nan 8.230 nan 0.000 0.520 24 D N -1.217 119.457 120.400 0.456 0.000 2.340 24 D HA -0.050 4.590 4.640 -0.000 0.000 0.220 24 D C 0.502 176.937 176.300 0.224 0.000 1.039 24 D CA -0.352 53.826 54.000 0.297 0.000 0.866 24 D CB -0.808 39.922 40.800 -0.118 0.000 0.913 24 D HN 0.521 nan 8.370 nan 0.000 0.523 25 Y N 2.436 122.865 120.300 0.215 0.000 2.805 25 Y HA -0.065 4.485 4.550 -0.000 0.000 0.337 25 Y C 1.786 177.753 175.900 0.112 0.000 1.252 25 Y CA -0.742 57.375 58.100 0.028 0.000 1.515 25 Y CB 0.533 38.858 38.460 -0.224 0.000 1.305 25 Y HN 0.172 nan 8.280 nan 0.000 0.600 26 W N 5.981 126.812 121.300 -0.781 0.000 2.342 26 W HA -0.180 4.480 4.660 -0.000 0.000 0.297 26 W C 0.845 177.308 176.519 -0.094 0.000 1.213 26 W CA 1.579 58.714 57.345 -0.351 0.000 1.251 26 W CB -0.429 28.770 29.460 -0.435 0.000 1.136 26 W HN 0.607 nan 8.180 nan 0.000 0.526 27 R N -0.099 119.563 120.500 -1.397 0.000 2.276 27 R HA -0.074 4.266 4.340 -0.000 0.000 0.203 27 R C 1.029 177.287 176.300 -0.070 0.000 1.017 27 R CA 0.728 56.232 56.100 -0.992 0.000 1.010 27 R CB -0.426 29.279 30.300 -0.992 0.000 0.900 27 R HN 0.225 nan 8.270 nan 0.000 0.469 28 H N -0.538 118.620 119.070 0.147 0.000 2.567 28 H HA 0.029 4.585 4.556 -0.000 0.000 0.294 28 H C 1.748 177.037 175.328 -0.063 0.000 1.050 28 H CA -0.676 55.505 56.048 0.222 0.000 1.168 28 H CB -0.575 29.349 29.762 0.270 0.000 1.422 28 H HN 0.330 nan 8.280 nan 0.000 0.562 29 c N -1.640 116.955 118.600 -0.009 0.000 2.437 29 c HA 0.125 4.695 4.570 -0.000 0.000 0.283 29 c C 1.691 175.468 174.090 -0.521 0.000 1.424 29 c CA 0.490 56.406 56.329 -0.688 0.000 1.782 29 c CB -0.457 41.946 42.510 -0.178 0.000 1.833 29 c HN 0.417 nan 8.230 nan 0.000 0.532 30 S N -0.647 114.858 115.700 -0.324 0.000 3.025 30 S HA 0.390 4.860 4.470 -0.000 0.000 0.251 30 S C -0.148 173.826 174.600 -1.043 0.000 0.954 30 S CA -0.494 57.377 58.200 -0.549 0.000 1.092 30 S CB -0.485 62.542 63.200 -0.288 0.000 1.079 30 S HN 0.604 nan 8.310 nan 0.000 0.543 31 I N 2.257 122.340 120.570 -0.811 0.000 2.588 31 I HA 0.281 4.451 4.170 -0.000 0.000 0.283 31 I C -0.661 175.253 176.117 -0.339 0.000 1.119 31 I CA 0.222 61.173 61.300 -0.581 0.000 1.419 31 I CB 0.651 38.550 38.000 -0.169 0.000 1.394 31 I HN 0.224 nan 8.210 nan 0.000 0.562 32 D N 5.200 125.453 120.400 -0.246 0.000 2.549 32 D HA 0.650 5.290 4.640 -0.000 0.000 0.251 32 D C -0.025 176.163 176.300 -0.187 0.000 1.153 32 D CA 0.555 54.436 54.000 -0.199 0.000 0.861 32 D CB 1.446 42.126 40.800 -0.199 0.000 1.207 32 D HN 0.818 nan 8.370 nan 0.000 0.543 33 G N 3.882 112.586 108.800 -0.160 0.000 2.039 33 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.207 33 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.207 33 G C -0.988 173.939 174.900 0.046 0.000 1.133 33 G CA -0.631 44.397 45.100 -0.120 0.000 1.296 33 G HN 0.584 nan 8.290 nan 0.000 0.459 34 N N 0.109 118.907 118.700 0.163 0.000 2.287 34 N HA 0.488 5.228 4.740 -0.000 0.000 0.289 34 N C -1.037 174.448 175.510 -0.042 0.000 1.066 34 N CA -0.553 52.517 53.050 0.033 0.000 0.841 34 N CB 2.494 40.986 38.487 0.008 0.000 1.599 34 N HN 0.422 nan 8.380 nan 0.000 0.476 35 I N 1.539 122.055 120.570 -0.089 0.000 2.505 35 I HA -0.003 4.167 4.170 -0.000 0.000 0.287 35 I C 1.620 177.689 176.117 -0.080 0.000 1.104 35 I CA -0.242 60.983 61.300 -0.126 0.000 1.387 35 I CB 0.361 38.290 38.000 -0.118 0.000 1.404 35 I HN 0.612 nan 8.210 nan 0.000 0.528 36 c N 3.865 122.425 118.600 -0.067 0.000 2.410 36 c HA -0.164 4.406 4.570 -0.000 0.000 0.281 36 c C 2.273 176.351 174.090 -0.020 0.000 1.318 36 c CA 0.865 57.168 56.329 -0.043 0.000 1.776 36 c CB -1.044 41.449 42.510 -0.028 0.000 1.942 36 c HN 0.889 nan 8.230 nan 0.000 0.508 37 D N -0.668 119.719 120.400 -0.022 0.000 2.311 37 D HA -0.123 4.517 4.640 -0.000 0.000 0.212 37 D C 1.652 177.947 176.300 -0.009 0.000 0.972 37 D CA 0.988 54.978 54.000 -0.017 0.000 0.887 37 D CB -0.094 40.690 40.800 -0.026 0.000 0.915 37 D HN 0.487 nan 8.370 nan 0.000 0.497 38 c N -0.565 118.029 118.600 -0.010 0.000 2.791 38 c HA 0.226 4.796 4.570 -0.000 0.000 0.270 38 c C 1.626 175.727 174.090 0.018 0.000 1.257 38 c CA 0.477 56.806 56.329 -0.001 0.000 1.699 38 c CB -0.862 41.643 42.510 -0.009 0.000 1.904 38 c HN 0.404 nan 8.230 nan 0.000 0.603 39 S N -1.046 114.676 115.700 0.036 0.000 2.843 39 S HA 0.471 4.941 4.470 -0.000 0.000 0.249 39 S C 0.952 175.611 174.600 0.098 0.000 1.047 39 S CA 0.653 58.913 58.200 0.100 0.000 1.042 39 S CB 0.069 63.379 63.200 0.184 0.000 0.936 39 S HN 0.841 nan 8.310 nan 0.000 0.531 40 G N 0.038 108.865 108.800 0.045 0.000 2.176 40 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.232 40 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.232 40 G C 0.578 175.479 174.900 0.002 0.000 0.986 40 G CA -0.171 44.943 45.100 0.022 0.000 0.643 40 G HN 1.086 nan 8.290 nan 0.000 0.522 41 G N -0.195 108.608 108.800 0.004 0.000 2.494 41 G HA2 0.798 4.758 3.960 -0.000 0.000 0.270 41 G HA3 0.798 4.758 3.960 -0.000 0.000 0.270 41 G C 0.510 175.400 174.900 -0.016 0.000 1.423 41 G CA 0.970 46.062 45.100 -0.013 0.000 1.055 41 G HN 1.696 nan 8.290 nan 0.000 0.536 42 S N -2.063 113.624 115.700 -0.021 0.000 2.851 42 S HA 0.399 4.869 4.470 -0.000 0.000 0.317 42 S C 1.049 175.635 174.600 -0.024 0.000 1.144 42 S CA -0.388 57.797 58.200 -0.026 0.000 0.862 42 S CB 1.024 64.208 63.200 -0.027 0.000 1.259 42 S HN 0.553 nan 8.310 nan 0.000 0.564 43 L N 1.493 122.695 121.223 -0.034 0.000 2.064 43 L HA -0.049 4.291 4.340 -0.000 0.000 0.216 43 L C 2.048 178.913 176.870 -0.008 0.000 1.077 43 L CA 3.019 57.846 54.840 -0.022 0.000 0.766 43 L CB -1.130 40.895 42.059 -0.056 0.000 0.890 43 L HN 1.120 nan 8.230 nan 0.000 0.435 44 T N -5.284 109.256 114.554 -0.022 0.000 3.144 44 T HA 0.292 4.642 4.350 -0.000 0.000 0.290 44 T C 0.379 175.063 174.700 -0.026 0.000 0.966 44 T CA -0.571 61.512 62.100 -0.027 0.000 0.907 44 T CB -0.164 68.683 68.868 -0.034 0.000 1.152 44 T HN 0.147 nan 8.240 nan 0.000 0.532 45 N N 0.183 118.867 118.700 -0.026 0.000 2.292 45 N HA 0.515 5.255 4.740 -0.000 0.000 0.303 45 N C -0.965 174.525 175.510 -0.034 0.000 1.140 45 N CA -0.404 52.628 53.050 -0.030 0.000 0.788 45 N CB 1.851 40.320 38.487 -0.029 0.000 1.361 45 N HN 0.163 nan 8.380 nan 0.000 0.489 46 c N 1.457 120.029 118.600 -0.046 0.000 2.459 46 c HA 0.427 4.997 4.570 -0.000 0.000 0.374 46 c C -1.813 172.230 174.090 -0.079 0.000 1.241 46 c CA -0.767 55.524 56.329 -0.064 0.000 2.352 46 c CB 0.592 43.051 42.510 -0.086 0.000 2.490 46 c HN 0.553 nan 8.230 nan 0.000 0.583 47 P HA 0.203 nan 4.420 nan 0.000 0.269 47 P C -2.537 174.650 177.300 -0.187 0.000 1.215 47 P CA -0.822 62.208 63.100 -0.117 0.000 0.780 47 P CB -0.321 31.316 31.700 -0.105 0.000 0.898 48 P HA 0.041 nan 4.420 nan 0.000 0.266 48 P C 1.067 178.240 177.300 -0.210 0.000 1.195 48 P CA 1.130 64.156 63.100 -0.122 0.000 0.768 48 P CB 0.053 31.721 31.700 -0.054 0.000 0.838 49 G N 1.091 109.778 108.800 -0.189 0.000 2.268 49 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.240 49 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.240 49 G C 0.441 175.079 174.900 -0.436 0.000 1.010 49 G CA 0.471 45.465 45.100 -0.178 0.000 0.618 49 G HN 0.867 nan 8.290 nan 0.000 0.516 50 T N -1.180 113.000 114.554 -0.624 0.000 2.824 50 T HA 0.713 5.063 4.350 -0.000 0.000 0.277 50 T C -0.307 174.233 174.700 -0.268 0.000 0.975 50 T CA -0.268 61.481 62.100 -0.584 0.000 0.966 50 T CB 2.066 70.550 68.868 -0.640 0.000 1.054 50 T HN 0.192 nan 8.240 nan 0.000 0.533 51 K N 1.082 121.368 120.400 -0.189 0.000 2.397 51 K HA 0.494 4.814 4.320 -0.000 0.000 0.253 51 K C -1.182 175.372 176.600 -0.077 0.000 0.932 51 K CA -0.908 55.319 56.287 -0.100 0.000 0.795 51 K CB 1.928 34.391 32.500 -0.061 0.000 1.159 51 K HN 0.617 nan 8.250 nan 0.000 0.424 52 L N 2.480 123.672 121.223 -0.052 0.000 2.260 52 L HA 0.398 4.738 4.340 -0.000 0.000 0.289 52 L C -0.110 176.760 176.870 -0.000 0.000 1.057 52 L CA -0.144 54.678 54.840 -0.031 0.000 0.811 52 L CB 0.641 42.682 42.059 -0.031 0.000 1.184 52 L HN 0.767 nan 8.230 nan 0.000 0.429 53 A N 3.233 126.064 122.820 0.018 0.000 2.498 53 A HA 0.364 4.684 4.320 -0.000 0.000 0.239 53 A C 1.196 178.814 177.584 0.057 0.000 1.068 53 A CA 0.454 52.526 52.037 0.058 0.000 0.766 53 A CB -0.092 18.966 19.000 0.097 0.000 1.003 53 A HN 0.951 nan 8.150 nan 0.000 0.497 54 T N -1.033 113.568 114.554 0.078 0.000 3.044 54 T HA 0.505 4.855 4.350 -0.000 0.000 0.250 54 T C 0.483 175.218 174.700 0.060 0.000 1.081 54 T CA 0.635 62.769 62.100 0.057 0.000 1.040 54 T CB -0.038 68.859 68.868 0.049 0.000 0.962 54 T HN 1.448 nan 8.240 nan 0.000 0.506 55 A N 1.167 124.061 122.820 0.124 0.000 2.393 55 A HA 0.824 5.144 4.320 -0.000 0.000 0.306 55 A C -0.132 177.489 177.584 0.061 0.000 1.050 55 A CA -0.640 51.453 52.037 0.093 0.000 0.724 55 A CB 1.629 20.757 19.000 0.215 0.000 1.248 55 A HN 0.606 nan 8.150 nan 0.000 0.424 59 A N 0.537 123.576 122.820 0.364 0.000 2.594 59 A HA 0.885 5.205 4.320 -0.000 0.000 0.296 59 A C -0.565 177.170 177.584 0.251 0.000 1.061 59 A CA 0.131 52.371 52.037 0.337 0.000 0.689 59 A CB 1.465 20.666 19.000 0.336 0.000 1.280 59 A HN 2.349 nan 8.150 nan 0.000 0.406 60 S N 0.350 116.164 115.700 0.190 0.000 2.465 60 S HA 0.520 4.990 4.470 -0.000 0.000 0.279 60 S C -0.336 174.414 174.600 0.251 0.000 1.201 60 S CA -0.241 58.076 58.200 0.194 0.000 1.053 60 S CB -0.439 62.836 63.200 0.124 0.000 0.953 60 S HN 0.975 nan 8.310 nan 0.000 0.488 61 c N 5.650 124.469 118.600 0.366 0.000 2.408 61 c HA 0.407 4.977 4.570 -0.000 0.000 0.321 61 c C -0.521 173.928 174.090 0.599 0.000 1.245 61 c CA -0.954 55.679 56.329 0.507 0.000 1.523 61 c CB 0.073 42.898 42.510 0.524 0.000 2.178 61 c HN 0.939 nan 8.230 nan 0.000 0.488 62 Y N 3.790 124.312 120.300 0.371 0.000 2.569 62 Y HA 0.196 4.746 4.550 -0.000 0.000 0.332 62 Y C 0.481 176.381 175.900 0.001 0.000 1.120 62 Y CA 0.514 58.713 58.100 0.164 0.000 1.416 62 Y CB 0.131 38.651 38.460 0.100 0.000 1.210 62 Y HN 0.727 nan 8.280 nan 0.000 0.528 63 N N 8.928 126.996 118.700 -1.053 0.000 2.462 63 N HA 0.245 4.985 4.740 -0.000 0.000 0.242 63 N C -2.129 172.504 175.510 -1.462 0.000 1.010 63 N CA -2.560 49.509 53.050 -1.636 0.000 0.939 63 N CB 1.234 38.633 38.487 -1.814 0.000 1.127 63 N HN 0.402 nan 8.380 nan 0.000 0.509 64 P HA -0.021 nan 4.420 nan 0.000 0.234 64 P C 0.773 177.839 177.300 -0.390 0.000 1.167 64 P CA 0.807 63.555 63.100 -0.587 0.000 0.763 64 P CB 0.496 32.061 31.700 -0.225 0.000 0.835 65 T N 0.519 114.792 114.554 -0.469 0.000 2.937 65 T HA -0.045 4.305 4.350 -0.000 0.000 0.260 65 T C 1.067 175.634 174.700 -0.222 0.000 1.051 65 T CA 1.716 63.647 62.100 -0.282 0.000 1.141 65 T CB -0.285 68.431 68.868 -0.253 0.000 0.879 65 T HN 0.307 nan 8.240 nan 0.000 0.459 66 D N -0.920 119.312 120.400 -0.279 0.000 2.469 66 D HA 0.279 4.919 4.640 -0.000 0.000 0.213 66 D C 1.348 177.556 176.300 -0.154 0.000 1.135 66 D CA 0.645 54.546 54.000 -0.165 0.000 0.834 66 D CB -0.335 40.407 40.800 -0.096 0.000 1.009 66 D HN 0.366 nan 8.370 nan 0.000 0.507 67 G N 0.026 108.681 108.800 -0.242 0.000 2.179 67 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.260 67 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.260 67 G C -0.057 174.814 174.900 -0.050 0.000 0.977 67 G CA -0.001 45.054 45.100 -0.074 0.000 0.641 67 G HN 0.359 nan 8.290 nan 0.000 0.533 68 Q N 0.497 120.142 119.800 -0.258 0.000 2.282 68 Q HA 0.611 4.951 4.340 -0.000 0.000 0.260 68 Q C -0.087 175.723 176.000 -0.317 0.000 0.964 68 Q CA -0.294 55.338 55.803 -0.284 0.000 0.880 68 Q CB 1.791 30.257 28.738 -0.454 0.000 1.286 68 Q HN 0.202 nan 8.270 nan 0.000 0.445 69 S N 1.852 117.444 115.700 -0.180 0.000 2.565 69 S HA 0.459 4.929 4.470 -0.000 0.000 0.274 69 S C -0.886 173.587 174.600 -0.212 0.000 1.309 69 S CA -0.173 58.012 58.200 -0.024 0.000 1.043 69 S CB 0.208 63.454 63.200 0.076 0.000 0.939 69 S HN 0.292 nan 8.310 nan 0.000 0.504 70 Y N 1.161 121.584 120.300 0.205 0.000 2.477 70 Y HA 0.441 4.991 4.550 -0.000 0.000 0.347 70 Y C -0.304 175.705 175.900 0.180 0.000 0.981 70 Y CA -1.022 57.203 58.100 0.209 0.000 1.033 70 Y CB 1.001 39.661 38.460 0.333 0.000 1.245 70 Y HN 0.398 nan 8.280 nan 0.000 0.455 71 L N 4.786 126.166 121.223 0.262 0.000 2.433 71 L HA 0.235 4.575 4.340 -0.000 0.000 0.275 71 L C -0.836 176.083 176.870 0.081 0.000 1.128 71 L CA 0.150 55.085 54.840 0.158 0.000 0.875 71 L CB -0.264 41.861 42.059 0.109 0.000 1.171 71 L HN 0.364 nan 8.230 nan 0.000 0.463 72 I N 5.005 125.562 120.570 -0.023 0.000 2.321 72 I HA 0.362 4.532 4.170 -0.000 0.000 0.291 72 I C 0.422 176.315 176.117 -0.373 0.000 0.998 72 I CA -0.616 60.512 61.300 -0.286 0.000 1.227 72 I CB 1.057 38.734 38.000 -0.538 0.000 1.368 72 I HN 0.622 nan 8.210 nan 0.000 0.466 73 A N 6.875 129.506 122.820 -0.315 0.000 2.260 73 A HA 0.421 4.741 4.320 -0.000 0.000 0.312 73 A C -0.706 176.706 177.584 -0.287 0.000 1.321 73 A CA -0.384 51.505 52.037 -0.247 0.000 0.928 73 A CB -0.256 18.655 19.000 -0.148 0.000 1.158 73 A HN 0.541 nan 8.150 nan 0.000 0.542 74 Y N 2.634 122.906 120.300 -0.047 0.000 2.889 74 Y HA 0.110 4.660 4.550 0.000 0.000 0.367 74 Y C 0.951 176.871 175.900 0.033 0.000 1.197 74 Y CA 0.110 58.213 58.100 0.004 0.000 1.993 74 Y CB -0.565 37.916 38.460 0.035 0.000 2.112 74 Y HN 0.586 nan 8.280 nan 0.000 0.413 75 R N 1.000 121.554 120.500 0.089 0.000 2.449 75 R HA 0.052 4.392 4.340 -0.000 0.000 0.296 75 R C -0.447 175.933 176.300 0.133 0.000 1.047 75 R CA -0.192 55.969 56.100 0.102 0.000 1.018 75 R CB 0.290 30.611 30.300 0.035 0.000 0.962 75 R HN 0.292 nan 8.270 nan 0.000 0.428 76 D N 1.570 122.071 120.400 0.169 0.000 2.312 76 D HA 0.166 4.806 4.640 -0.000 0.000 0.248 76 D C -0.294 176.004 176.300 -0.004 0.000 1.086 76 D CA -0.362 53.701 54.000 0.106 0.000 0.948 76 D CB 1.094 42.009 40.800 0.192 0.000 1.162 76 D HN 0.441 nan 8.370 nan 0.000 0.446 77 c N 1.461 120.003 118.600 -0.096 0.000 2.329 77 c HA 0.632 5.202 4.570 -0.000 0.000 0.329 77 c C 0.225 174.232 174.090 -0.139 0.000 1.275 77 c CA -0.677 55.588 56.329 -0.106 0.000 1.726 77 c CB -0.040 42.416 42.510 -0.090 0.000 2.291 77 c HN 0.548 nan 8.230 nan 0.000 0.514 78 c N 0.975 119.505 118.600 -0.117 0.000 2.971 78 c HA 0.905 5.475 4.570 -0.000 0.000 0.310 78 c C 1.070 175.123 174.090 -0.061 0.000 1.285 78 c CA 0.477 56.761 56.329 -0.076 0.000 1.593 78 c CB 0.984 43.465 42.510 -0.050 0.000 2.076 78 c HN 1.256 nan 8.230 nan 0.000 0.472 79 G N 0.091 108.900 108.800 0.015 0.000 2.157 79 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.239 79 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.239 79 G C -0.615 174.427 174.900 0.237 0.000 0.982 79 G CA 0.272 45.415 45.100 0.072 0.000 0.650 79 G HN 0.614 nan 8.290 nan 0.000 0.527 80 Y N -0.124 120.137 120.300 -0.064 0.000 2.570 80 Y HA 0.693 5.243 4.550 -0.000 0.000 0.345 80 Y C 0.355 176.283 175.900 0.047 0.000 1.014 80 Y CA -2.211 55.851 58.100 -0.064 0.000 1.063 80 Y CB 1.400 39.696 38.460 -0.273 0.000 1.272 80 Y HN 0.130 nan 8.280 nan 0.000 0.477 81 N N 0.160 118.969 118.700 0.180 0.000 2.415 81 N HA 0.075 4.815 4.740 -0.000 0.000 0.248 81 N C -0.708 174.955 175.510 0.255 0.000 1.271 81 N CA -0.034 53.108 53.050 0.154 0.000 0.913 81 N CB 0.846 39.371 38.487 0.063 0.000 1.129 81 N HN 0.506 nan 8.380 nan 0.000 0.444 82 V N 2.119 122.139 119.914 0.175 0.000 2.694 82 V HA -0.045 4.075 4.120 -0.000 0.000 0.306 82 V C 1.627 177.754 176.094 0.056 0.000 1.054 82 V CA 0.997 63.371 62.300 0.123 0.000 1.161 82 V CB 0.409 32.341 31.823 0.180 0.000 0.916 82 V HN 0.923 nan 8.190 nan 0.000 0.490 83 S N 4.358 119.959 115.700 -0.165 0.000 2.423 83 S HA 0.028 4.498 4.470 -0.000 0.000 0.231 83 S C 1.697 176.293 174.600 -0.008 0.000 1.014 83 S CA 1.113 59.252 58.200 -0.102 0.000 0.965 83 S CB -0.556 62.420 63.200 -0.372 0.000 0.785 83 S HN 2.525 nan 8.310 nan 0.000 0.495 84 G N 1.302 110.095 108.800 -0.012 0.000 2.196 84 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.268 84 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.268 84 G C 0.128 175.027 174.900 -0.002 0.000 0.975 84 G CA 0.495 45.597 45.100 0.004 0.000 0.648 84 G HN 0.674 nan 8.290 nan 0.000 0.538 85 R N -1.390 119.099 120.500 -0.018 0.000 2.589 85 R HA 0.562 4.902 4.340 -0.000 0.000 0.293 85 R C 0.755 177.045 176.300 -0.015 0.000 0.963 85 R CA -0.234 55.860 56.100 -0.009 0.000 0.905 85 R CB 1.249 31.548 30.300 -0.002 0.000 1.144 85 R HN 0.592 nan 8.270 nan 0.000 0.459 86 c N 2.177 120.776 118.600 -0.001 0.000 4.067 86 c HA -0.064 4.506 4.570 -0.000 0.000 0.305 86 c C -2.005 172.082 174.090 -0.004 0.000 1.305 86 c CA -0.764 55.567 56.329 0.003 0.000 2.111 86 c CB -2.194 40.314 42.510 -0.005 0.000 1.339 86 c HN 0.660 nan 8.230 nan 0.000 0.668 87 P HA 0.445 nan 4.420 nan 0.000 0.276 87 P C -0.127 177.172 177.300 -0.001 0.000 1.235 87 P CA 0.333 63.431 63.100 -0.004 0.000 0.772 87 P CB 0.744 32.443 31.700 -0.002 0.000 0.871 88 c N 3.815 122.403 118.600 -0.020 0.000 2.898 88 c HA 0.662 5.232 4.570 -0.000 0.000 0.304 88 c C -0.489 173.565 174.090 -0.060 0.000 1.237 88 c CA -0.425 55.895 56.329 -0.016 0.000 1.529 88 c CB 1.657 44.164 42.510 -0.004 0.000 2.021 88 c HN 0.532 nan 8.230 nan 0.000 0.474 89 L N 4.027 125.213 121.223 -0.062 0.000 2.518 89 L HA 0.553 4.893 4.340 -0.000 0.000 0.262 89 L C -1.194 175.588 176.870 -0.146 0.000 0.982 89 L CA 0.079 54.852 54.840 -0.111 0.000 0.873 89 L CB 0.488 42.491 42.059 -0.093 0.000 1.198 89 L HN 0.707 nan 8.230 nan 0.000 0.427 90 N N 2.103 120.656 118.700 -0.245 0.000 2.362 90 N HA 0.684 5.424 4.740 -0.000 0.000 0.299 90 N C -0.278 175.034 175.510 -0.330 0.000 1.170 90 N CA -0.084 52.740 53.050 -0.377 0.000 0.825 90 N CB 2.126 40.179 38.487 -0.724 0.000 1.299 90 N HN 0.558 nan 8.380 nan 0.000 0.502 91 T N -2.849 111.529 114.554 -0.294 0.000 3.571 91 T HA 0.193 4.543 4.350 -0.000 0.000 0.292 91 T C -0.347 174.256 174.700 -0.162 0.000 0.994 91 T CA -0.585 61.397 62.100 -0.196 0.000 0.996 91 T CB 0.059 68.853 68.868 -0.123 0.000 1.185 91 T HN 0.145 nan 8.240 nan 0.000 0.482 92 E N 1.657 121.733 120.200 -0.206 0.000 2.299 92 E HA 0.408 4.758 4.350 -0.000 0.000 0.272 92 E C 1.431 177.981 176.600 -0.084 0.000 1.043 92 E CA 0.792 57.129 56.400 -0.106 0.000 0.895 92 E CB 0.749 30.409 29.700 -0.066 0.000 1.011 92 E HN 0.720 nan 8.360 nan 0.000 0.432 93 G N 3.244 111.991 108.800 -0.089 0.000 2.166 93 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.260 93 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.260 93 G C 0.347 175.139 174.900 -0.180 0.000 0.986 93 G CA 0.578 45.581 45.100 -0.162 0.000 0.683 93 G HN 0.507 nan 8.290 nan 0.000 0.527 94 E N 0.400 120.536 120.200 -0.106 0.000 2.290 94 E HA 0.447 4.797 4.350 -0.000 0.000 0.277 94 E C 0.625 177.194 176.600 -0.052 0.000 1.035 94 E CA -0.231 56.134 56.400 -0.058 0.000 0.873 94 E CB 0.266 29.929 29.700 -0.061 0.000 1.029 94 E HN 0.463 nan 8.360 nan 0.000 0.419 95 L N 5.353 126.571 121.223 -0.007 0.000 2.334 95 L HA 0.485 4.825 4.340 -0.000 0.000 0.270 95 L C -2.048 174.772 176.870 -0.084 0.000 1.018 95 L CA -2.394 52.413 54.840 -0.055 0.000 0.811 95 L CB 1.109 43.137 42.059 -0.052 0.000 1.271 95 L HN 0.385 nan 8.230 nan 0.000 0.443 96 P HA -0.047 nan 4.420 nan 0.000 0.271 96 P C 0.775 177.960 177.300 -0.193 0.000 1.244 96 P CA -0.283 62.712 63.100 -0.174 0.000 0.793 96 P CB 0.699 32.309 31.700 -0.150 0.000 0.984 97 V N 1.359 121.267 119.914 -0.010 0.000 2.469 97 V HA -0.267 3.853 4.120 -0.000 0.000 0.251 97 V C 1.819 177.960 176.094 0.078 0.000 1.064 97 V CA 1.959 64.288 62.300 0.050 0.000 1.066 97 V CB -1.605 30.262 31.823 0.073 0.000 0.667 97 V HN 0.580 nan 8.190 nan 0.000 0.461 98 Y N 0.398 120.735 120.300 0.062 0.000 2.497 98 Y HA 0.144 4.694 4.550 -0.000 0.000 0.292 98 Y C 1.526 177.473 175.900 0.078 0.000 1.137 98 Y CA 0.283 58.418 58.100 0.058 0.000 1.285 98 Y CB -0.481 38.005 38.460 0.043 0.000 0.991 98 Y HN 0.096 nan 8.280 nan 0.000 0.556 99 R N 2.384 122.728 120.500 -0.261 0.000 3.559 99 R HA 0.217 4.557 4.340 -0.000 0.000 0.273 99 R C -2.168 174.158 176.300 0.043 0.000 1.423 99 R CA -1.958 54.096 56.100 -0.077 0.000 1.581 99 R CB -0.088 30.159 30.300 -0.089 0.000 1.338 99 R HN 0.288 nan 8.270 nan 0.000 0.667 100 P HA -0.190 nan 4.420 nan 0.000 0.218 100 P C 1.140 178.569 177.300 0.214 0.000 1.149 100 P CA 1.017 64.253 63.100 0.226 0.000 0.817 100 P CB 0.237 32.099 31.700 0.270 0.000 0.785 101 E N -0.381 119.798 120.200 -0.035 0.000 2.301 101 E HA -0.214 4.136 4.350 -0.000 0.000 0.202 101 E C 0.588 176.946 176.600 -0.402 0.000 1.017 101 E CA 1.397 57.591 56.400 -0.344 0.000 0.831 101 E CB -0.919 28.444 29.700 -0.562 0.000 0.742 101 E HN 0.275 nan 8.360 nan 0.000 0.491 102 F N -0.111 119.859 119.950 0.033 0.000 2.856 102 F HA 0.443 4.970 4.527 -0.000 0.000 0.338 102 F C 0.582 176.415 175.800 0.055 0.000 1.100 102 F CA -0.495 57.519 58.000 0.024 0.000 1.150 102 F CB 0.645 39.641 39.000 -0.007 0.000 1.101 102 F HN 0.036 nan 8.300 nan 0.000 0.548 103 A N 1.122 124.116 122.820 0.290 0.000 2.274 103 A HA 0.495 4.815 4.320 -0.000 0.000 0.309 103 A C 0.786 178.568 177.584 0.331 0.000 1.226 103 A CA -0.273 51.904 52.037 0.233 0.000 0.853 103 A CB 0.130 19.234 19.000 0.173 0.000 1.146 103 A HN 0.254 nan 8.150 nan 0.000 0.518 104 N N 1.051 119.851 118.700 0.166 0.000 2.214 104 N HA -0.015 4.725 4.740 -0.000 0.000 0.214 104 N C -0.301 175.211 175.510 0.003 0.000 1.132 104 N CA 0.147 53.271 53.050 0.124 0.000 0.856 104 N CB 0.437 38.912 38.487 -0.020 0.000 1.020 104 N HN 0.549 nan 8.380 nan 0.000 0.509 105 D N 0.444 120.824 120.400 -0.032 0.000 2.333 105 D HA 0.121 4.761 4.640 -0.000 0.000 0.208 105 D C 0.625 176.820 176.300 -0.176 0.000 0.984 105 D CA 0.044 53.979 54.000 -0.107 0.000 0.873 105 D CB 0.963 41.711 40.800 -0.086 0.000 0.935 105 D HN 0.361 nan 8.370 nan 0.000 0.521 106 I N 2.197 122.628 120.570 -0.232 0.000 2.752 106 I HA -0.094 4.076 4.170 -0.000 0.000 0.287 106 I C 0.590 176.387 176.117 -0.534 0.000 1.188 106 I CA -0.320 60.696 61.300 -0.474 0.000 1.427 106 I CB 0.797 38.272 38.000 -0.874 0.000 1.365 106 I HN -0.225 nan 8.210 nan 0.000 0.585 107 I N 6.159 126.461 120.570 -0.446 0.000 2.471 107 I HA -0.083 4.087 4.170 -0.000 0.000 0.294 107 I C -0.128 175.725 176.117 -0.440 0.000 1.123 107 I CA -0.089 61.023 61.300 -0.313 0.000 1.336 107 I CB -1.026 36.851 38.000 -0.205 0.000 1.430 107 I HN 0.533 nan 8.210 nan 0.000 0.533 108 W N 5.820 127.099 121.300 -0.035 0.000 1.606 108 W HA 0.185 4.845 4.660 0.000 0.000 0.455 108 W C 0.846 177.302 176.519 -0.105 0.000 0.711 108 W CA -0.529 56.791 57.345 -0.042 0.000 1.876 108 W CB 0.423 29.935 29.460 0.086 0.000 1.776 108 W HN 0.566 nan 8.180 nan 0.000 0.229 109 c N 0.684 119.178 118.600 -0.177 0.000 3.228 109 c HA 0.194 4.764 4.570 -0.000 0.000 0.290 109 c C 0.800 174.819 174.090 -0.117 0.000 1.301 109 c CA -0.660 55.585 56.329 -0.139 0.000 1.703 109 c CB -1.228 41.175 42.510 -0.178 0.000 2.141 109 c HN 0.234 nan 8.230 nan 0.000 0.656 110 F N 1.472 121.528 119.950 0.176 0.000 2.623 110 F HA 0.376 4.903 4.527 -0.000 0.000 0.383 110 F C 1.587 177.455 175.800 0.114 0.000 1.077 110 F CA 1.580 59.666 58.000 0.143 0.000 1.268 110 F CB -0.397 38.712 39.000 0.182 0.000 1.053 110 F HN 0.408 nan 8.300 nan 0.000 0.571 111 G N 0.829 109.774 108.800 0.241 0.000 2.195 111 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.246 111 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.246 111 G C 0.301 175.251 174.900 0.085 0.000 0.984 111 G CA -0.252 44.932 45.100 0.141 0.000 0.633 111 G HN 1.122 nan 8.290 nan 0.000 0.525 112 A N 0.228 123.090 122.820 0.069 0.000 2.445 112 A HA 0.608 4.928 4.320 -0.000 0.000 0.242 112 A C 0.599 178.196 177.584 0.023 0.000 1.075 112 A CA 0.479 52.534 52.037 0.030 0.000 0.777 112 A CB 0.222 19.226 19.000 0.007 0.000 1.013 112 A HN 0.586 nan 8.150 nan 0.000 0.493 113 E N 0.971 121.175 120.200 0.008 0.000 2.436 113 E HA 0.169 4.519 4.350 -0.000 0.000 0.262 113 E C 0.017 176.621 176.600 0.007 0.000 1.063 113 E CA 0.923 57.327 56.400 0.006 0.000 0.944 113 E CB 0.107 29.804 29.700 -0.006 0.000 0.950 113 E HN 0.585 nan 8.360 nan 0.000 0.444 114 D N 1.601 122.008 120.400 0.011 0.000 2.955 114 D HA -0.223 4.417 4.640 -0.000 0.000 0.226 114 D C -0.701 175.610 176.300 0.019 0.000 1.178 114 D CA 1.346 55.355 54.000 0.014 0.000 0.808 114 D CB -1.065 39.741 40.800 0.010 0.000 1.099 114 D HN 0.648 nan 8.370 nan 0.000 0.421 115 D N -2.467 117.949 120.400 0.026 0.000 2.837 115 D HA -0.190 4.450 4.640 -0.000 0.000 0.230 115 D C 0.467 176.779 176.300 0.020 0.000 1.152 115 D CA 1.267 55.287 54.000 0.034 0.000 0.736 115 D CB -1.498 39.324 40.800 0.038 0.000 1.084 115 D HN 0.702 nan 8.370 nan 0.000 0.429 116 A N -0.072 122.753 122.820 0.009 0.000 2.477 116 A HA 0.372 4.692 4.320 -0.000 0.000 0.246 116 A C 1.290 178.863 177.584 -0.019 0.000 1.078 116 A CA 0.358 52.395 52.037 0.000 0.000 0.770 116 A CB 0.453 19.449 19.000 -0.006 0.000 1.011 116 A HN 0.173 nan 8.150 nan 0.000 0.494 117 M N 1.347 120.934 119.600 -0.022 0.000 2.231 117 M HA 0.071 4.551 4.480 -0.000 0.000 0.347 117 M C 0.780 177.058 176.300 -0.036 0.000 0.901 117 M CA 0.431 55.693 55.300 -0.063 0.000 1.064 117 M CB -0.507 32.054 32.600 -0.065 0.000 1.861 117 M HN 0.851 nan 8.290 nan 0.000 0.638 118 T N -0.950 113.609 114.554 0.008 0.000 2.899 118 T HA 0.303 4.653 4.350 -0.000 0.000 0.295 118 T C -0.531 174.214 174.700 0.075 0.000 1.033 118 T CA -0.297 61.833 62.100 0.049 0.000 1.084 118 T CB 1.325 70.232 68.868 0.064 0.000 0.979 118 T HN 0.194 nan 8.240 nan 0.000 0.532 119 Y N 1.337 121.646 120.300 0.014 0.000 2.327 119 Y HA 0.368 4.918 4.550 -0.000 0.000 0.336 119 Y C 0.875 176.826 175.900 0.085 0.000 1.035 119 Y CA -0.510 57.602 58.100 0.019 0.000 1.165 119 Y CB 1.043 39.489 38.460 -0.023 0.000 1.181 119 Y HN 0.990 nan 8.280 nan 0.000 0.494 120 H N 4.156 122.758 119.070 -0.781 0.000 2.338 120 H HA 0.302 4.858 4.556 -0.000 0.000 0.291 120 H C -0.190 174.713 175.328 -0.708 0.000 0.989 120 H CA 0.973 56.730 56.048 -0.485 0.000 1.281 120 H CB 0.484 30.102 29.762 -0.240 0.000 1.484 120 H HN 0.725 nan 8.280 nan 0.000 0.576 121 c N -1.619 116.369 118.600 -1.019 0.000 3.259 121 c HA 0.714 5.284 4.570 -0.000 0.000 0.344 121 c C -1.058 172.853 174.090 -0.298 0.000 1.401 121 c CA -0.590 55.406 56.329 -0.555 0.000 1.219 121 c CB 1.340 43.631 42.510 -0.364 0.000 1.521 121 c HN 0.424 nan 8.230 nan 0.000 0.455 122 T N 1.649 116.188 114.554 -0.025 0.000 2.886 122 T HA 0.677 5.027 4.350 -0.000 0.000 0.292 122 T C -0.224 174.511 174.700 0.058 0.000 1.012 122 T CA -0.249 61.907 62.100 0.094 0.000 0.982 122 T CB 1.151 70.163 68.868 0.240 0.000 1.018 122 T HN 0.956 nan 8.240 nan 0.000 0.451 123 I N -0.572 120.036 120.570 0.064 0.000 2.783 123 I HA 0.754 4.924 4.170 -0.000 0.000 0.312 123 I C 0.162 176.307 176.117 0.046 0.000 0.988 123 I CA -0.602 60.719 61.300 0.036 0.000 1.182 123 I CB 1.604 39.605 38.000 0.001 0.000 1.368 123 I HN 0.394 nan 8.210 nan 0.000 0.511 124 S N 3.511 119.228 115.700 0.029 0.000 2.143 124 S HA 0.371 4.840 4.470 -0.000 0.000 0.188 124 S C -2.436 172.079 174.600 -0.142 0.000 1.431 124 S CA -0.930 57.238 58.200 -0.052 0.000 1.253 124 S CB -0.104 63.187 63.200 0.153 0.000 1.137 124 S HN 0.558 nan 8.310 nan 0.000 0.457 125 P HA 0.356 nan 4.420 nan 0.000 0.282 125 P C -0.438 176.775 177.300 -0.144 0.000 1.249 125 P CA -0.501 62.527 63.100 -0.120 0.000 0.806 125 P CB 0.878 32.529 31.700 -0.082 0.000 0.984 126 I N 2.635 123.144 120.570 -0.100 0.000 2.416 126 I HA 0.013 4.183 4.170 -0.000 0.000 0.288 126 I C 1.885 178.000 176.117 -0.004 0.000 1.051 126 I CA -0.346 60.929 61.300 -0.041 0.000 1.375 126 I CB 1.069 39.051 38.000 -0.029 0.000 1.407 126 I HN 0.150 nan 8.210 nan 0.000 0.516 127 V N 5.692 125.618 119.914 0.018 0.000 2.256 127 V HA 0.159 4.279 4.120 -0.000 0.000 0.240 127 V C 1.025 177.163 176.094 0.074 0.000 1.036 127 V CA 1.528 63.844 62.300 0.027 0.000 1.008 127 V CB -0.361 31.469 31.823 0.012 0.000 0.648 127 V HN 0.958 nan 8.190 nan 0.000 0.453 128 G N -1.688 107.188 108.800 0.128 0.000 2.663 128 G HA2 0.355 4.315 3.960 -0.000 0.000 0.299 128 G HA3 0.355 4.315 3.960 -0.000 0.000 0.299 128 G C -0.379 174.650 174.900 0.216 0.000 1.372 128 G CA -0.304 44.890 45.100 0.156 0.000 0.781 128 G HN -0.045 nan 8.290 nan 0.000 0.491 129 K N -0.582 119.889 120.400 0.119 0.000 2.569 129 K HA 0.436 4.756 4.320 -0.000 0.000 0.193 129 K C 1.016 177.469 176.600 -0.243 0.000 1.026 129 K CA 1.075 57.320 56.287 -0.070 0.000 1.093 129 K CB -0.129 32.344 32.500 -0.045 0.000 0.849 129 K HN 0.620 nan 8.250 nan 0.000 0.509 130 A N -1.186 121.583 122.820 -0.085 0.000 2.486 130 A HA 0.144 4.464 4.320 -0.000 0.000 0.120 130 A C 0.200 177.796 177.584 0.020 0.000 1.491 130 A CA 0.368 52.360 52.037 -0.075 0.000 2.442 130 A CB 0.006 18.954 19.000 -0.086 0.000 2.498 130 A HN 0.185 nan 8.150 nan 0.000 1.090 131 S N 0.000 115.718 115.700 0.030 0.000 2.498 131 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 131 S CA 0.000 58.234 58.200 0.056 0.000 1.107 131 S CB 0.000 63.266 63.200 0.109 0.000 0.593 131 S HN 0.000 nan 8.310 nan 0.000 0.517