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 1mae_1_L DATA FIRST_RESID 7 DATA SEQUENCE VDPRAKWQPQ DNDIQAcDYW RHcSIDGNIc DcSGGSLTNc PPGTKLATAS DATA SEQUENCE XVAScYNPTD GQSYLIAYRD ccGYNVSGRc PcLNTEGELP VYRPEFANDI DATA SEQUENCE IWcFGAEDDA MTYHcTISPI VGKA 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 V HA 0.000 nan 4.120 nan 0.000 0.244 7 V C 0.000 176.114 176.094 0.033 0.000 1.182 7 V CA 0.000 62.317 62.300 0.029 0.000 1.235 7 V CB 0.000 31.836 31.823 0.021 0.000 1.184 8 D N 6.408 126.827 120.400 0.031 0.000 3.908 8 D HA -0.078 4.562 4.640 0.000 0.000 0.237 8 D C -1.291 175.037 176.300 0.047 0.000 1.091 8 D CA 1.019 55.040 54.000 0.034 0.000 1.147 8 D CB 0.436 41.255 40.800 0.031 0.000 0.857 8 D HN 0.622 nan 8.370 nan 0.000 0.410 9 P HA -0.082 nan 4.420 nan 0.000 0.230 9 P C 0.867 178.202 177.300 0.057 0.000 1.158 9 P CA 0.782 63.914 63.100 0.054 0.000 0.769 9 P CB 0.228 31.952 31.700 0.040 0.000 0.807 10 R N -0.673 119.857 120.500 0.049 0.000 2.427 10 R HA 0.417 4.757 4.340 0.000 0.000 0.262 10 R C 0.702 177.036 176.300 0.056 0.000 0.943 10 R CA -0.298 55.831 56.100 0.048 0.000 1.081 10 R CB 0.391 30.712 30.300 0.035 0.000 1.166 10 R HN 0.105 nan 8.270 nan 0.000 0.534 11 A N 1.193 124.053 122.820 0.067 0.000 2.271 11 A HA 0.318 4.638 4.320 0.000 0.000 0.288 11 A C -0.239 177.406 177.584 0.101 0.000 1.094 11 A CA -0.544 51.533 52.037 0.068 0.000 0.828 11 A CB 0.572 19.605 19.000 0.054 0.000 1.091 11 A HN 0.050 nan 8.150 nan 0.000 0.493 12 K N 1.304 121.759 120.400 0.093 0.000 2.485 12 K HA 0.009 4.329 4.320 0.000 0.000 0.277 12 K C 0.171 176.883 176.600 0.187 0.000 0.990 12 K CA -0.050 56.320 56.287 0.137 0.000 0.994 12 K CB 0.278 32.842 32.500 0.106 0.000 0.906 12 K HN 0.694 nan 8.250 nan 0.000 0.488 13 W N 5.130 126.457 121.300 0.045 0.000 2.170 13 W HA 0.025 4.685 4.660 0.000 0.000 0.342 13 W C -0.813 175.749 176.519 0.072 0.000 1.294 13 W CA -0.121 57.263 57.345 0.064 0.000 1.246 13 W CB 0.672 30.176 29.460 0.074 0.000 1.156 13 W HN 0.574 nan 8.180 nan 0.000 0.572 14 Q N 5.398 124.746 119.800 -0.754 0.000 3.147 14 Q HA 0.313 4.653 4.340 0.000 0.000 0.224 14 Q C -2.858 172.681 176.000 -0.768 0.000 0.901 14 Q CA -2.261 53.207 55.803 -0.558 0.000 0.729 14 Q CB 0.228 28.803 28.738 -0.271 0.000 1.363 14 Q HN 0.203 nan 8.270 nan 0.000 0.467 15 P HA 0.209 nan 4.420 nan 0.000 0.272 15 P C -0.670 176.525 177.300 -0.176 0.000 1.230 15 P CA 0.044 62.850 63.100 -0.489 0.000 0.788 15 P CB 0.828 32.512 31.700 -0.028 0.000 0.949 16 Q N 0.023 119.793 119.800 -0.049 0.000 2.552 16 Q HA 0.651 4.991 4.340 0.000 0.000 0.289 16 Q C -1.043 175.074 176.000 0.195 0.000 1.097 16 Q CA -0.561 55.270 55.803 0.047 0.000 0.812 16 Q CB 0.789 29.558 28.738 0.051 0.000 1.460 16 Q HN 0.219 nan 8.270 nan 0.000 0.452 17 D N -1.045 119.489 120.400 0.224 0.000 2.992 17 D HA 0.219 4.859 4.640 0.000 0.000 0.372 17 D C -0.871 175.619 176.300 0.317 0.000 1.374 17 D CA -0.068 54.172 54.000 0.400 0.000 0.769 17 D CB -0.264 40.672 40.800 0.226 0.000 1.215 17 D HN 0.681 nan 8.370 nan 0.000 0.473 18 N N -1.009 117.842 118.700 0.252 0.000 2.113 18 N HA 0.167 4.907 4.740 0.000 0.000 0.223 18 N C -0.678 174.867 175.510 0.058 0.000 1.310 18 N CA -0.370 52.756 53.050 0.126 0.000 0.896 18 N CB 0.753 39.286 38.487 0.076 0.000 1.097 18 N HN -0.027 nan 8.380 nan 0.000 0.507 19 D N 0.771 121.200 120.400 0.048 0.000 2.375 19 D HA 0.143 4.783 4.640 0.000 0.000 0.241 19 D C 0.724 176.917 176.300 -0.178 0.000 1.361 19 D CA -0.653 53.319 54.000 -0.046 0.000 0.995 19 D CB 1.039 41.849 40.800 0.015 0.000 1.312 19 D HN 0.219 nan 8.370 nan 0.000 0.576 20 I N 0.275 120.597 120.570 -0.414 0.000 2.916 20 I HA -0.067 4.103 4.170 0.000 0.000 0.267 20 I C 0.799 176.848 176.117 -0.112 0.000 1.263 20 I CA 0.779 61.705 61.300 -0.625 0.000 1.471 20 I CB 0.009 37.628 38.000 -0.635 0.000 1.089 20 I HN 0.217 nan 8.210 nan 0.000 0.468 21 Q N 1.643 121.415 119.800 -0.047 0.000 2.246 21 Q HA 0.441 4.781 4.340 0.000 0.000 0.202 21 Q C 0.409 176.443 176.000 0.058 0.000 0.883 21 Q CA -0.131 55.678 55.803 0.011 0.000 0.952 21 Q CB 0.652 29.381 28.738 -0.016 0.000 1.078 21 Q HN 0.652 nan 8.270 nan 0.000 0.493 22 A N -0.321 122.565 122.820 0.110 0.000 2.324 22 A HA 0.251 4.571 4.320 0.000 0.000 0.330 22 A C 0.520 178.269 177.584 0.275 0.000 1.165 22 A CA -0.675 51.449 52.037 0.145 0.000 0.813 22 A CB 0.938 20.009 19.000 0.118 0.000 1.197 22 A HN 0.404 nan 8.150 nan 0.000 0.484 23 c N 0.943 119.683 118.600 0.233 0.000 2.485 23 c HA 0.005 4.575 4.570 0.000 0.000 0.283 23 c C 1.120 175.483 174.090 0.455 0.000 1.478 23 c CA 1.030 57.550 56.329 0.318 0.000 1.741 23 c CB -1.730 40.907 42.510 0.212 0.000 1.675 23 c HN 0.881 nan 8.230 nan 0.000 0.573 24 D N -2.031 118.561 120.400 0.319 0.000 2.440 24 D HA 0.018 4.658 4.640 0.000 0.000 0.216 24 D C 0.208 176.581 176.300 0.122 0.000 1.150 24 D CA -0.471 53.591 54.000 0.103 0.000 0.832 24 D CB -0.660 40.046 40.800 -0.156 0.000 0.992 24 D HN 0.425 nan 8.370 nan 0.000 0.502 25 Y N 2.803 123.191 120.300 0.148 0.000 2.620 25 Y HA 0.038 4.588 4.550 0.000 0.000 0.330 25 Y C 1.840 177.760 175.900 0.035 0.000 1.186 25 Y CA -1.025 57.072 58.100 -0.005 0.000 1.467 25 Y CB 0.549 38.869 38.460 -0.234 0.000 1.262 25 Y HN 0.178 nan 8.280 nan 0.000 0.550 26 W N 6.224 127.161 121.300 -0.604 0.000 2.290 26 W HA -0.289 4.371 4.660 0.000 0.000 0.311 26 W C 0.833 177.216 176.519 -0.227 0.000 1.238 26 W CA 1.974 59.115 57.345 -0.339 0.000 1.255 26 W CB -0.563 28.679 29.460 -0.363 0.000 1.145 26 W HN 0.633 nan 8.180 nan 0.000 0.506 27 R N -0.251 119.334 120.500 -1.525 0.000 2.189 27 R HA -0.091 4.249 4.340 0.000 0.000 0.218 27 R C 1.415 177.661 176.300 -0.091 0.000 1.074 27 R CA 1.070 56.616 56.100 -0.922 0.000 0.991 27 R CB -0.541 29.173 30.300 -0.976 0.000 0.883 27 R HN 0.272 nan 8.270 nan 0.000 0.457 28 H N -0.176 118.966 119.070 0.120 0.000 2.592 28 H HA 0.022 4.578 4.556 0.000 0.000 0.291 28 H C 1.979 177.319 175.328 0.021 0.000 1.052 28 H CA -0.357 55.808 56.048 0.195 0.000 1.175 28 H CB -0.731 29.165 29.762 0.222 0.000 1.378 28 H HN 0.357 nan 8.280 nan 0.000 0.576 29 c N -1.191 117.447 118.600 0.063 0.000 2.403 29 c HA -0.047 4.523 4.570 0.000 0.000 0.279 29 c C 2.101 175.949 174.090 -0.403 0.000 1.269 29 c CA 0.918 56.949 56.329 -0.497 0.000 1.774 29 c CB -0.713 41.593 42.510 -0.339 0.000 1.993 29 c HN 0.412 nan 8.230 nan 0.000 0.496 30 S N -0.658 114.997 115.700 -0.075 0.000 2.754 30 S HA 0.436 4.907 4.470 0.000 0.000 0.247 30 S C 0.134 174.341 174.600 -0.655 0.000 1.031 30 S CA -0.545 57.530 58.200 -0.207 0.000 1.014 30 S CB -0.513 62.726 63.200 0.065 0.000 0.918 30 S HN 0.620 nan 8.310 nan 0.000 0.519 31 I N 2.257 122.434 120.570 -0.655 0.000 2.634 31 I HA 0.196 4.366 4.170 0.000 0.000 0.284 31 I C -0.590 175.321 176.117 -0.343 0.000 1.124 31 I CA 0.279 61.204 61.300 -0.624 0.000 1.417 31 I CB 0.634 38.430 38.000 -0.340 0.000 1.396 31 I HN 0.130 nan 8.210 nan 0.000 0.571 32 D N 5.289 125.513 120.400 -0.293 0.000 2.602 32 D HA 0.623 5.263 4.640 0.000 0.000 0.245 32 D C -0.193 175.981 176.300 -0.210 0.000 1.325 32 D CA 0.588 54.461 54.000 -0.213 0.000 0.952 32 D CB 1.271 41.949 40.800 -0.204 0.000 1.317 32 D HN 0.825 nan 8.370 nan 0.000 0.577 33 G N 3.592 112.310 108.800 -0.138 0.000 2.246 33 G HA2 -0.049 3.911 3.960 0.000 0.000 0.196 33 G HA3 -0.049 3.911 3.960 0.000 0.000 0.196 33 G C -1.143 173.792 174.900 0.060 0.000 1.180 33 G CA -0.686 44.402 45.100 -0.020 0.000 1.291 33 G HN 0.587 nan 8.290 nan 0.000 0.508 34 N N -0.069 118.701 118.700 0.116 0.000 2.264 34 N HA 0.520 5.260 4.740 0.000 0.000 0.288 34 N C -0.816 174.638 175.510 -0.093 0.000 1.094 34 N CA -0.633 52.402 53.050 -0.025 0.000 0.817 34 N CB 2.459 40.904 38.487 -0.070 0.000 1.604 34 N HN 0.477 nan 8.380 nan 0.000 0.473 35 I N 1.171 121.655 120.570 -0.144 0.000 2.556 35 I HA 0.028 4.198 4.170 0.000 0.000 0.284 35 I C 1.521 177.562 176.117 -0.127 0.000 1.114 35 I CA -0.389 60.809 61.300 -0.170 0.000 1.418 35 I CB 0.564 38.443 38.000 -0.201 0.000 1.394 35 I HN 0.608 nan 8.210 nan 0.000 0.552 36 c N 3.281 121.822 118.600 -0.098 0.000 2.432 36 c HA -0.120 4.450 4.570 0.000 0.000 0.282 36 c C 2.208 176.261 174.090 -0.062 0.000 1.388 36 c CA 0.462 56.739 56.329 -0.088 0.000 1.777 36 c CB -1.147 41.332 42.510 -0.052 0.000 1.882 36 c HN 0.882 nan 8.230 nan 0.000 0.520 37 D N -0.120 120.249 120.400 -0.051 0.000 2.263 37 D HA -0.096 4.545 4.640 0.000 0.000 0.208 37 D C 1.505 177.779 176.300 -0.042 0.000 0.971 37 D CA 0.926 54.901 54.000 -0.042 0.000 0.867 37 D CB -0.123 40.653 40.800 -0.041 0.000 0.929 37 D HN 0.479 nan 8.370 nan 0.000 0.492 38 c N -0.096 118.472 118.600 -0.054 0.000 2.625 38 c HA 0.310 4.880 4.570 0.000 0.000 0.285 38 c C 1.210 175.279 174.090 -0.035 0.000 1.279 38 c CA 0.337 56.640 56.329 -0.044 0.000 1.698 38 c CB -1.382 41.097 42.510 -0.050 0.000 1.821 38 c HN 0.379 nan 8.230 nan 0.000 0.600 39 S N -1.324 114.358 115.700 -0.030 0.000 3.041 39 S HA 0.473 4.943 4.470 0.000 0.000 0.250 39 S C 0.724 175.344 174.600 0.033 0.000 0.898 39 S CA 0.615 58.822 58.200 0.012 0.000 1.100 39 S CB -0.148 63.064 63.200 0.020 0.000 1.149 39 S HN 0.931 nan 8.310 nan 0.000 0.540 40 G N -0.072 108.729 108.800 0.002 0.000 2.195 40 G HA2 -0.087 3.873 3.960 0.000 0.000 0.224 40 G HA3 -0.087 3.873 3.960 0.000 0.000 0.224 40 G C 0.699 175.585 174.900 -0.022 0.000 0.990 40 G CA -0.001 45.094 45.100 -0.007 0.000 0.639 40 G HN 1.187 nan 8.290 nan 0.000 0.514 41 G N -0.112 108.673 108.800 -0.024 0.000 2.829 41 G HA2 0.832 4.792 3.960 0.000 0.000 0.173 41 G HA3 0.832 4.792 3.960 0.000 0.000 0.173 41 G C 0.459 175.344 174.900 -0.026 0.000 1.476 41 G CA 1.118 46.201 45.100 -0.030 0.000 1.072 41 G HN 1.861 nan 8.290 nan 0.000 0.577 42 S N -2.434 113.252 115.700 -0.023 0.000 2.727 42 S HA 0.331 4.801 4.470 0.000 0.000 0.278 42 S C 0.653 175.246 174.600 -0.011 0.000 1.186 42 S CA 0.001 58.189 58.200 -0.020 0.000 0.836 42 S CB 1.074 64.263 63.200 -0.019 0.000 1.186 42 S HN 0.846 nan 8.310 nan 0.000 0.499 43 L N 1.024 122.240 121.223 -0.012 0.000 2.201 43 L HA 0.131 4.471 4.340 0.000 0.000 0.212 43 L C 1.922 178.810 176.870 0.030 0.000 1.105 43 L CA 2.599 57.447 54.840 0.013 0.000 0.775 43 L CB -0.444 41.605 42.059 -0.017 0.000 0.913 43 L HN 1.084 nan 8.230 nan 0.000 0.440 44 T N -4.780 109.780 114.554 0.009 0.000 3.058 44 T HA 0.309 4.660 4.350 0.000 0.000 0.278 44 T C 0.414 175.115 174.700 0.002 0.000 0.974 44 T CA -0.572 61.532 62.100 0.007 0.000 0.893 44 T CB -0.188 68.679 68.868 -0.003 0.000 1.138 44 T HN 0.124 nan 8.240 nan 0.000 0.529 45 N N 0.253 118.951 118.700 -0.004 0.000 2.328 45 N HA 0.546 5.286 4.740 0.000 0.000 0.299 45 N C -0.857 174.643 175.510 -0.017 0.000 1.179 45 N CA -0.426 52.618 53.050 -0.010 0.000 0.793 45 N CB 1.801 40.279 38.487 -0.015 0.000 1.366 45 N HN 0.206 nan 8.380 nan 0.000 0.493 46 c N 1.370 119.954 118.600 -0.025 0.000 2.443 46 c HA 0.487 5.057 4.570 0.000 0.000 0.369 46 c C -1.794 172.258 174.090 -0.064 0.000 1.241 46 c CA -0.853 55.450 56.329 -0.043 0.000 2.413 46 c CB 0.704 43.181 42.510 -0.056 0.000 2.451 46 c HN 0.560 nan 8.230 nan 0.000 0.595 47 P HA 0.218 nan 4.420 nan 0.000 0.272 47 P C -2.556 174.650 177.300 -0.158 0.000 1.230 47 P CA -1.094 61.942 63.100 -0.106 0.000 0.788 47 P CB -0.565 31.068 31.700 -0.111 0.000 0.949 48 P HA 0.007 nan 4.420 nan 0.000 0.264 48 P C 1.091 178.289 177.300 -0.171 0.000 1.183 48 P CA 1.221 64.259 63.100 -0.103 0.000 0.763 48 P CB -0.090 31.579 31.700 -0.050 0.000 0.807 49 G N 1.536 110.267 108.800 -0.114 0.000 2.299 49 G HA2 -0.232 3.729 3.960 0.000 0.000 0.237 49 G HA3 -0.232 3.729 3.960 0.000 0.000 0.237 49 G C 0.405 175.224 174.900 -0.136 0.000 1.027 49 G CA 0.417 45.481 45.100 -0.060 0.000 0.619 49 G HN 0.864 nan 8.290 nan 0.000 0.513 50 T N -0.838 113.501 114.554 -0.359 0.000 2.847 50 T HA 0.694 5.044 4.350 0.000 0.000 0.279 50 T C -0.276 174.352 174.700 -0.119 0.000 0.984 50 T CA -0.283 61.629 62.100 -0.314 0.000 0.988 50 T CB 1.993 70.606 68.868 -0.425 0.000 1.040 50 T HN 0.147 nan 8.240 nan 0.000 0.528 51 K N 1.426 121.787 120.400 -0.065 0.000 2.307 51 K HA 0.426 4.746 4.320 0.000 0.000 0.263 51 K C -0.547 176.050 176.600 -0.005 0.000 0.973 51 K CA -0.892 55.384 56.287 -0.018 0.000 0.846 51 K CB 1.402 33.908 32.500 0.009 0.000 1.100 51 K HN 0.659 nan 8.250 nan 0.000 0.438 52 L N 2.733 123.958 121.223 0.003 0.000 2.418 52 L HA 0.210 4.550 4.340 0.000 0.000 0.274 52 L C 0.263 177.161 176.870 0.046 0.000 1.135 52 L CA -0.233 54.619 54.840 0.020 0.000 0.870 52 L CB 0.767 42.834 42.059 0.014 0.000 1.154 52 L HN 0.714 nan 8.230 nan 0.000 0.462 53 A N 2.929 125.792 122.820 0.071 0.000 2.313 53 A HA 0.364 4.684 4.320 0.000 0.000 0.261 53 A C 1.089 178.730 177.584 0.093 0.000 1.090 53 A CA 0.166 52.266 52.037 0.104 0.000 0.807 53 A CB 0.602 19.697 19.000 0.157 0.000 1.055 53 A HN 0.857 nan 8.150 nan 0.000 0.492 54 T N -1.172 113.449 114.554 0.112 0.000 3.031 54 T HA 0.420 4.770 4.350 0.000 0.000 0.254 54 T C 0.991 175.734 174.700 0.071 0.000 1.060 54 T CA 0.662 62.807 62.100 0.076 0.000 1.135 54 T CB -0.423 68.487 68.868 0.072 0.000 0.896 54 T HN 1.126 nan 8.240 nan 0.000 0.472 55 A N 1.711 124.622 122.820 0.152 0.000 2.280 55 A HA 0.753 5.073 4.320 0.000 0.000 0.268 55 A C 0.576 178.170 177.584 0.016 0.000 1.111 55 A CA 0.022 52.130 52.037 0.118 0.000 0.814 55 A CB 0.327 19.579 19.000 0.421 0.000 1.093 55 A HN 1.135 nan 8.150 nan 0.000 0.498 59 A N 1.004 123.912 122.820 0.147 0.000 2.604 59 A HA 0.967 5.287 4.320 0.000 0.000 0.295 59 A C -0.505 177.173 177.584 0.156 0.000 1.067 59 A CA -0.008 52.172 52.037 0.237 0.000 0.683 59 A CB 1.655 20.833 19.000 0.296 0.000 1.281 59 A HN 2.525 nan 8.150 nan 0.000 0.407 60 S N 0.487 116.288 115.700 0.169 0.000 2.474 60 S HA 0.602 5.072 4.470 0.000 0.000 0.321 60 S C -0.474 174.249 174.600 0.204 0.000 1.080 60 S CA -0.465 57.836 58.200 0.168 0.000 1.106 60 S CB -0.025 63.257 63.200 0.136 0.000 0.984 60 S HN 1.030 nan 8.310 nan 0.000 0.464 61 c N 4.699 123.472 118.600 0.289 0.000 2.417 61 c HA 0.507 5.077 4.570 0.000 0.000 0.324 61 c C -0.454 173.949 174.090 0.523 0.000 1.240 61 c CA -0.928 55.638 56.329 0.396 0.000 1.632 61 c CB 0.094 42.838 42.510 0.389 0.000 2.241 61 c HN 0.916 nan 8.230 nan 0.000 0.499 62 Y N 3.307 123.816 120.300 0.349 0.000 2.436 62 Y HA 0.221 4.771 4.550 0.000 0.000 0.336 62 Y C 0.523 176.432 175.900 0.014 0.000 1.049 62 Y CA 0.186 58.400 58.100 0.189 0.000 1.294 62 Y CB 0.178 38.731 38.460 0.155 0.000 1.179 62 Y HN 0.724 nan 8.280 nan 0.000 0.520 63 N N 9.162 127.176 118.700 -1.143 0.000 2.602 63 N HA 0.201 4.941 4.740 0.000 0.000 0.238 63 N C -2.019 172.606 175.510 -1.475 0.000 1.084 63 N CA -2.483 49.537 53.050 -1.715 0.000 0.952 63 N CB 0.954 38.479 38.487 -1.603 0.000 1.244 63 N HN 0.397 nan 8.380 nan 0.000 0.512 64 P HA -0.117 nan 4.420 nan 0.000 0.220 64 P C 0.976 178.035 177.300 -0.402 0.000 1.144 64 P CA 1.258 64.002 63.100 -0.593 0.000 0.800 64 P CB 0.348 31.916 31.700 -0.221 0.000 0.772 65 T N 0.189 114.454 114.554 -0.481 0.000 2.851 65 T HA -0.084 4.266 4.350 0.000 0.000 0.262 65 T C 1.077 175.640 174.700 -0.229 0.000 1.043 65 T CA 1.832 63.760 62.100 -0.287 0.000 1.140 65 T CB -0.546 68.166 68.868 -0.260 0.000 0.872 65 T HN 0.345 nan 8.240 nan 0.000 0.446 66 D N -0.591 119.629 120.400 -0.300 0.000 2.395 66 D HA 0.261 4.901 4.640 0.000 0.000 0.213 66 D C 1.395 177.611 176.300 -0.140 0.000 1.110 66 D CA 0.578 54.477 54.000 -0.168 0.000 0.835 66 D CB -0.506 40.236 40.800 -0.097 0.000 0.965 66 D HN 0.362 nan 8.370 nan 0.000 0.505 67 G N 0.106 108.776 108.800 -0.217 0.000 2.196 67 G HA2 -0.333 3.627 3.960 0.000 0.000 0.268 67 G HA3 -0.333 3.627 3.960 0.000 0.000 0.268 67 G C 0.193 175.168 174.900 0.124 0.000 0.975 67 G CA 0.689 45.818 45.100 0.050 0.000 0.648 67 G HN 0.504 nan 8.290 nan 0.000 0.538 68 Q N -0.282 119.444 119.800 -0.123 0.000 2.180 68 Q HA 0.687 5.027 4.340 0.000 0.000 0.241 68 Q C -0.527 175.431 176.000 -0.070 0.000 0.970 68 Q CA -0.407 55.339 55.803 -0.095 0.000 0.919 68 Q CB 1.618 30.193 28.738 -0.273 0.000 1.222 68 Q HN 0.199 nan 8.270 nan 0.000 0.482 69 S N 0.284 115.917 115.700 -0.113 0.000 2.502 69 S HA 0.613 5.083 4.470 0.000 0.000 0.304 69 S C -1.450 173.087 174.600 -0.106 0.000 1.097 69 S CA -0.571 57.675 58.200 0.076 0.000 1.045 69 S CB 0.465 63.748 63.200 0.138 0.000 1.019 69 S HN 0.332 nan 8.310 nan 0.000 0.481 70 Y N 0.882 121.272 120.300 0.151 0.000 2.570 70 Y HA 0.517 5.067 4.550 0.000 0.000 0.345 70 Y C -0.183 175.789 175.900 0.120 0.000 1.014 70 Y CA -1.402 56.782 58.100 0.140 0.000 1.063 70 Y CB 0.768 39.339 38.460 0.186 0.000 1.272 70 Y HN 0.375 nan 8.280 nan 0.000 0.477 71 L N 4.537 125.900 121.223 0.234 0.000 2.261 71 L HA 0.388 4.728 4.340 0.000 0.000 0.289 71 L C -1.121 175.765 176.870 0.027 0.000 1.059 71 L CA -0.423 54.482 54.840 0.109 0.000 0.816 71 L CB -0.000 42.102 42.059 0.073 0.000 1.191 71 L HN 0.530 nan 8.230 nan 0.000 0.431 72 I N 4.627 125.147 120.570 -0.084 0.000 2.342 72 I HA 0.280 4.450 4.170 0.000 0.000 0.291 72 I C 0.629 176.467 176.117 -0.466 0.000 1.010 72 I CA -0.463 60.638 61.300 -0.331 0.000 1.308 72 I CB 1.224 38.911 38.000 -0.522 0.000 1.400 72 I HN 0.553 nan 8.210 nan 0.000 0.488 73 A N 7.204 129.794 122.820 -0.382 0.000 2.322 73 A HA 0.474 4.794 4.320 0.000 0.000 0.327 73 A C -0.930 176.499 177.584 -0.257 0.000 1.394 73 A CA -0.453 51.410 52.037 -0.290 0.000 0.921 73 A CB -0.245 18.656 19.000 -0.165 0.000 1.153 73 A HN 0.506 nan 8.150 nan 0.000 0.523 74 Y N 2.806 123.086 120.300 -0.034 0.000 2.620 74 Y HA 0.175 4.725 4.550 0.000 0.000 0.352 74 Y C 1.082 177.003 175.900 0.036 0.000 1.140 74 Y CA 0.249 58.360 58.100 0.019 0.000 1.529 74 Y CB 0.120 38.611 38.460 0.051 0.000 1.321 74 Y HN 0.517 nan 8.280 nan 0.000 0.501 75 R N 2.003 122.605 120.500 0.169 0.000 2.368 75 R HA 0.250 4.590 4.340 0.000 0.000 0.302 75 R C -0.879 175.534 176.300 0.190 0.000 1.002 75 R CA -0.856 55.335 56.100 0.152 0.000 0.929 75 R CB 1.129 31.477 30.300 0.080 0.000 1.073 75 R HN 0.491 nan 8.270 nan 0.000 0.464 76 D N 1.199 121.731 120.400 0.221 0.000 2.210 76 D HA 0.191 4.831 4.640 0.000 0.000 0.249 76 D C -0.342 176.018 176.300 0.099 0.000 1.062 76 D CA -0.235 53.890 54.000 0.208 0.000 0.891 76 D CB 1.225 42.211 40.800 0.310 0.000 1.186 76 D HN 0.388 nan 8.370 nan 0.000 0.432 77 c N 2.217 120.830 118.600 0.023 0.000 2.307 77 c HA 0.647 5.218 4.570 0.000 0.000 0.340 77 c C 0.426 174.495 174.090 -0.035 0.000 1.275 77 c CA -0.787 55.534 56.329 -0.015 0.000 1.811 77 c CB -0.583 41.904 42.510 -0.037 0.000 2.372 77 c HN 0.579 nan 8.230 nan 0.000 0.531 78 c N 0.711 119.300 118.600 -0.019 0.000 3.161 78 c HA 0.959 5.529 4.570 0.000 0.000 0.330 78 c C 0.953 175.055 174.090 0.020 0.000 1.396 78 c CA 0.299 56.630 56.329 0.003 0.000 1.536 78 c CB 0.774 43.301 42.510 0.029 0.000 1.978 78 c HN 1.295 nan 8.230 nan 0.000 0.454 79 G N -0.242 108.597 108.800 0.064 0.000 2.141 79 G HA2 -0.096 3.864 3.960 0.000 0.000 0.195 79 G HA3 -0.096 3.864 3.960 0.000 0.000 0.195 79 G C -0.846 174.177 174.900 0.206 0.000 1.012 79 G CA 0.195 45.353 45.100 0.098 0.000 0.696 79 G HN 0.720 nan 8.290 nan 0.000 0.508 80 Y N -0.438 119.803 120.300 -0.099 0.000 2.638 80 Y HA 0.520 5.070 4.550 0.000 0.000 0.335 80 Y C 0.133 176.009 175.900 -0.040 0.000 1.155 80 Y CA -1.078 56.938 58.100 -0.141 0.000 1.046 80 Y CB 1.180 39.389 38.460 -0.418 0.000 1.303 80 Y HN 0.202 nan 8.280 nan 0.000 0.460 81 N N 0.370 119.133 118.700 0.104 0.000 2.467 81 N HA 0.282 5.022 4.740 0.000 0.000 0.262 81 N C -0.788 174.866 175.510 0.239 0.000 1.234 81 N CA -0.287 52.832 53.050 0.115 0.000 0.952 81 N CB 1.082 39.592 38.487 0.038 0.000 1.158 81 N HN 0.522 nan 8.380 nan 0.000 0.463 82 V N 2.498 122.500 119.914 0.147 0.000 2.681 82 V HA -0.136 3.984 4.120 0.000 0.000 0.306 82 V C 1.706 177.834 176.094 0.058 0.000 1.077 82 V CA 0.910 63.260 62.300 0.083 0.000 1.224 82 V CB 0.831 32.731 31.823 0.129 0.000 0.879 82 V HN 0.911 nan 8.190 nan 0.000 0.494 83 S N 4.443 120.044 115.700 -0.166 0.000 2.382 83 S HA 0.001 4.471 4.470 0.000 0.000 0.228 83 S C 1.718 176.302 174.600 -0.026 0.000 1.027 83 S CA 1.223 59.354 58.200 -0.114 0.000 0.991 83 S CB -0.576 62.400 63.200 -0.374 0.000 0.823 83 S HN 2.532 nan 8.310 nan 0.000 0.469 84 G N 1.186 109.964 108.800 -0.037 0.000 2.179 84 G HA2 -0.263 3.697 3.960 0.000 0.000 0.260 84 G HA3 -0.263 3.697 3.960 0.000 0.000 0.260 84 G C 0.142 175.031 174.900 -0.019 0.000 0.977 84 G CA 0.269 45.364 45.100 -0.009 0.000 0.641 84 G HN 0.670 nan 8.290 nan 0.000 0.533 85 R N -1.046 119.429 120.500 -0.042 0.000 2.604 85 R HA 0.564 4.904 4.340 0.000 0.000 0.287 85 R C 0.679 176.951 176.300 -0.046 0.000 0.970 85 R CA -0.157 55.922 56.100 -0.035 0.000 0.946 85 R CB 1.203 31.482 30.300 -0.035 0.000 1.127 85 R HN 0.642 nan 8.270 nan 0.000 0.473 86 c N 2.214 120.796 118.600 -0.030 0.000 3.165 86 c HA -0.068 4.502 4.570 0.000 0.000 0.279 86 c C -2.178 171.890 174.090 -0.037 0.000 1.188 86 c CA -0.796 55.514 56.329 -0.031 0.000 2.448 86 c CB -2.047 40.434 42.510 -0.048 0.000 1.516 86 c HN 0.613 nan 8.230 nan 0.000 0.491 87 P HA 0.674 nan 4.420 nan 0.000 0.292 87 P C -0.348 176.945 177.300 -0.012 0.000 1.283 87 P CA -0.250 62.840 63.100 -0.016 0.000 0.835 87 P CB 1.159 32.856 31.700 -0.005 0.000 1.017 88 c N 2.198 120.782 118.600 -0.027 0.000 3.171 88 c HA 0.629 5.199 4.570 0.000 0.000 0.308 88 c C -0.590 173.473 174.090 -0.043 0.000 1.334 88 c CA -0.565 55.754 56.329 -0.016 0.000 1.473 88 c CB 1.952 44.449 42.510 -0.021 0.000 1.866 88 c HN 0.542 nan 8.230 nan 0.000 0.465 89 L N 3.377 124.581 121.223 -0.031 0.000 2.595 89 L HA 0.381 4.721 4.340 0.000 0.000 0.259 89 L C -1.583 175.255 176.870 -0.053 0.000 1.033 89 L CA 0.197 54.999 54.840 -0.062 0.000 0.901 89 L CB 0.552 42.580 42.059 -0.053 0.000 1.151 89 L HN 0.789 nan 8.230 nan 0.000 0.453 90 N N 1.516 120.149 118.700 -0.112 0.000 2.361 90 N HA 0.535 5.275 4.740 0.000 0.000 0.302 90 N C 0.116 175.504 175.510 -0.205 0.000 1.074 90 N CA -0.237 52.705 53.050 -0.181 0.000 0.850 90 N CB 2.210 40.496 38.487 -0.335 0.000 1.228 90 N HN 0.471 nan 8.380 nan 0.000 0.491 91 T N -2.111 112.330 114.554 -0.189 0.000 3.624 91 T HA 0.199 4.549 4.350 0.000 0.000 0.244 91 T C -0.316 174.300 174.700 -0.140 0.000 1.063 91 T CA -0.666 61.353 62.100 -0.135 0.000 1.252 91 T CB -0.069 68.752 68.868 -0.078 0.000 1.021 91 T HN 0.115 nan 8.240 nan 0.000 0.590 92 E N 1.893 121.953 120.200 -0.233 0.000 1.985 92 E HA 0.370 4.721 4.350 0.000 0.000 0.268 92 E C 1.333 177.880 176.600 -0.088 0.000 1.219 92 E CA 0.572 56.849 56.400 -0.205 0.000 0.942 92 E CB 0.221 29.690 29.700 -0.385 0.000 1.045 92 E HN 0.929 nan 8.360 nan 0.000 0.413 93 G N 3.303 112.062 108.800 -0.067 0.000 2.160 93 G HA2 -0.275 3.685 3.960 0.000 0.000 0.244 93 G HA3 -0.275 3.685 3.960 0.000 0.000 0.244 93 G C 0.203 175.067 174.900 -0.060 0.000 1.022 93 G CA 0.175 45.233 45.100 -0.071 0.000 0.741 93 G HN 0.468 nan 8.290 nan 0.000 0.508 94 E N 0.148 120.331 120.200 -0.027 0.000 2.289 94 E HA 0.506 4.856 4.350 0.000 0.000 0.278 94 E C 0.670 177.262 176.600 -0.014 0.000 1.032 94 E CA -0.324 56.087 56.400 0.019 0.000 0.854 94 E CB 0.477 30.182 29.700 0.007 0.000 1.046 94 E HN 0.450 nan 8.360 nan 0.000 0.409 95 L N 4.764 125.992 121.223 0.009 0.000 2.365 95 L HA 0.488 4.828 4.340 0.000 0.000 0.267 95 L C -1.979 174.834 176.870 -0.095 0.000 1.033 95 L CA -2.303 52.503 54.840 -0.058 0.000 0.802 95 L CB 0.856 42.881 42.059 -0.057 0.000 1.267 95 L HN 0.421 nan 8.230 nan 0.000 0.457 96 P HA -0.033 nan 4.420 nan 0.000 0.271 96 P C 0.708 177.818 177.300 -0.316 0.000 1.244 96 P CA -0.276 62.632 63.100 -0.320 0.000 0.793 96 P CB 0.660 32.067 31.700 -0.488 0.000 0.984 97 V N 1.221 121.032 119.914 -0.171 0.000 2.688 97 V HA -0.225 3.896 4.120 0.000 0.000 0.256 97 V C 1.392 177.488 176.094 0.004 0.000 1.084 97 V CA 1.730 64.006 62.300 -0.039 0.000 1.103 97 V CB -1.505 30.329 31.823 0.018 0.000 0.688 97 V HN 0.562 nan 8.190 nan 0.000 0.480 98 Y N -0.278 120.067 120.300 0.076 0.000 2.477 98 Y HA 0.431 4.981 4.550 0.000 0.000 0.303 98 Y C 1.144 177.101 175.900 0.094 0.000 1.202 98 Y CA -0.599 57.545 58.100 0.073 0.000 1.282 98 Y CB -0.240 38.250 38.460 0.050 0.000 1.071 98 Y HN 0.051 nan 8.280 nan 0.000 0.510 99 R N 1.302 121.778 120.500 -0.040 0.000 2.701 99 R HA 0.223 4.564 4.340 0.000 0.000 0.281 99 R C -2.350 174.034 176.300 0.140 0.000 1.367 99 R CA -1.552 54.602 56.100 0.089 0.000 1.510 99 R CB 0.517 30.847 30.300 0.051 0.000 1.306 99 R HN 0.174 nan 8.270 nan 0.000 0.682 100 P HA -0.232 nan 4.420 nan 0.000 0.216 100 P C 1.149 178.549 177.300 0.166 0.000 1.154 100 P CA 1.073 64.335 63.100 0.269 0.000 0.865 100 P CB 0.326 32.264 31.700 0.397 0.000 0.789 101 E N -1.351 118.783 120.200 -0.110 0.000 2.284 101 E HA -0.192 4.158 4.350 0.000 0.000 0.200 101 E C 0.386 176.596 176.600 -0.650 0.000 1.008 101 E CA 0.964 57.054 56.400 -0.517 0.000 0.829 101 E CB -0.229 29.016 29.700 -0.758 0.000 0.744 101 E HN 0.295 nan 8.360 nan 0.000 0.491 102 F N -1.178 118.800 119.950 0.048 0.000 2.775 102 F HA 0.355 4.882 4.527 0.000 0.000 0.313 102 F C 0.138 175.989 175.800 0.085 0.000 1.121 102 F CA -0.362 57.669 58.000 0.052 0.000 1.206 102 F CB 0.823 39.832 39.000 0.015 0.000 1.052 102 F HN -0.124 nan 8.300 nan 0.000 0.524 103 A N 1.108 124.101 122.820 0.289 0.000 2.274 103 A HA 0.493 4.813 4.320 0.000 0.000 0.309 103 A C 0.716 178.484 177.584 0.308 0.000 1.226 103 A CA -0.410 51.768 52.037 0.235 0.000 0.853 103 A CB 0.240 19.355 19.000 0.192 0.000 1.146 103 A HN 0.291 nan 8.150 nan 0.000 0.518 104 N N 0.833 119.622 118.700 0.148 0.000 2.214 104 N HA 0.019 4.759 4.740 0.000 0.000 0.214 104 N C -0.448 175.029 175.510 -0.056 0.000 1.132 104 N CA 0.113 53.217 53.050 0.090 0.000 0.856 104 N CB 0.548 39.045 38.487 0.017 0.000 1.020 104 N HN 0.481 nan 8.380 nan 0.000 0.509 105 D N 0.208 120.554 120.400 -0.090 0.000 2.360 105 D HA 0.218 4.858 4.640 0.000 0.000 0.210 105 D C 0.386 176.531 176.300 -0.259 0.000 1.047 105 D CA 0.018 53.922 54.000 -0.160 0.000 0.854 105 D CB 0.926 41.658 40.800 -0.113 0.000 0.936 105 D HN 0.361 nan 8.370 nan 0.000 0.514 106 I N 1.474 121.822 120.570 -0.371 0.000 2.581 106 I HA 0.024 4.194 4.170 0.000 0.000 0.288 106 I C 0.356 175.988 176.117 -0.808 0.000 1.047 106 I CA -0.498 60.414 61.300 -0.646 0.000 1.374 106 I CB 1.271 38.683 38.000 -0.981 0.000 1.423 106 I HN -0.259 nan 8.210 nan 0.000 0.549 107 I N 5.064 125.237 120.570 -0.662 0.000 2.291 107 I HA 0.018 4.188 4.170 0.000 0.000 0.292 107 I C -0.252 175.556 176.117 -0.514 0.000 1.064 107 I CA -0.324 60.684 61.300 -0.485 0.000 1.269 107 I CB -0.154 37.661 38.000 -0.308 0.000 1.418 107 I HN 0.630 nan 8.210 nan 0.000 0.485 108 W N 5.166 126.440 121.300 -0.044 0.000 1.992 108 W HA 0.165 4.825 4.660 0.000 0.000 0.449 108 W C 1.047 177.576 176.519 0.017 0.000 0.617 108 W CA -0.546 56.827 57.345 0.047 0.000 2.341 108 W CB 0.309 29.838 29.460 0.114 0.000 1.156 108 W HN 0.551 nan 8.180 nan 0.000 0.538 109 c N -0.231 118.367 118.600 -0.003 0.000 2.799 109 c HA 0.137 4.707 4.570 0.000 0.000 0.267 109 c C 1.004 175.115 174.090 0.035 0.000 1.257 109 c CA -0.619 55.708 56.329 -0.004 0.000 1.702 109 c CB -1.437 41.025 42.510 -0.080 0.000 1.934 109 c HN 0.168 nan 8.230 nan 0.000 0.594 110 F N 1.430 121.484 119.950 0.174 0.000 2.604 110 F HA 0.345 4.872 4.527 0.000 0.000 0.393 110 F C 1.597 177.462 175.800 0.108 0.000 1.043 110 F CA 1.897 59.981 58.000 0.139 0.000 1.227 110 F CB -0.321 38.791 39.000 0.185 0.000 1.016 110 F HN 0.432 nan 8.300 nan 0.000 0.556 111 G N 1.205 110.163 108.800 0.262 0.000 2.234 111 G HA2 -0.121 3.839 3.960 0.000 0.000 0.235 111 G HA3 -0.121 3.839 3.960 0.000 0.000 0.235 111 G C 0.339 175.303 174.900 0.106 0.000 0.997 111 G CA -0.279 44.916 45.100 0.159 0.000 0.623 111 G HN 1.100 nan 8.290 nan 0.000 0.514 112 A N 0.529 123.407 122.820 0.098 0.000 2.498 112 A HA 0.564 4.884 4.320 0.000 0.000 0.239 112 A C 0.624 178.239 177.584 0.052 0.000 1.068 112 A CA 0.772 52.847 52.037 0.063 0.000 0.766 112 A CB 0.178 19.208 19.000 0.050 0.000 1.003 112 A HN 0.592 nan 8.150 nan 0.000 0.497 113 E N 0.126 120.349 120.200 0.038 0.000 2.447 113 E HA 0.006 4.356 4.350 0.000 0.000 0.259 113 E C 0.013 176.632 176.600 0.031 0.000 1.196 113 E CA 0.635 57.054 56.400 0.032 0.000 0.995 113 E CB 0.145 29.859 29.700 0.023 0.000 0.974 113 E HN 0.712 nan 8.360 nan 0.000 0.465 114 D N 1.017 121.433 120.400 0.028 0.000 3.068 114 D HA -0.234 4.406 4.640 0.000 0.000 0.219 114 D C -0.561 175.756 176.300 0.027 0.000 1.175 114 D CA 1.565 55.580 54.000 0.025 0.000 0.942 114 D CB -0.647 40.166 40.800 0.021 0.000 1.127 114 D HN 0.583 nan 8.370 nan 0.000 0.404 115 D N -2.971 117.450 120.400 0.035 0.000 3.068 115 D HA -0.177 4.463 4.640 0.000 0.000 0.218 115 D C 0.352 176.667 176.300 0.025 0.000 1.145 115 D CA 1.138 55.160 54.000 0.036 0.000 0.896 115 D CB -1.616 39.204 40.800 0.033 0.000 1.105 115 D HN 0.627 nan 8.370 nan 0.000 0.423 116 A N 0.179 123.013 122.820 0.025 0.000 2.524 116 A HA 0.324 4.644 4.320 0.000 0.000 0.250 116 A C 1.292 178.877 177.584 0.001 0.000 1.078 116 A CA 0.557 52.606 52.037 0.019 0.000 0.761 116 A CB 0.273 19.290 19.000 0.028 0.000 1.012 116 A HN 0.168 nan 8.150 nan 0.000 0.500 117 M N 1.991 121.581 119.600 -0.016 0.000 2.327 117 M HA 0.084 4.564 4.480 0.000 0.000 0.365 117 M C 0.503 176.784 176.300 -0.032 0.000 0.992 117 M CA 0.273 55.535 55.300 -0.063 0.000 0.985 117 M CB -0.408 32.134 32.600 -0.096 0.000 1.673 117 M HN 0.788 nan 8.290 nan 0.000 0.586 118 T N -1.132 113.431 114.554 0.014 0.000 2.882 118 T HA 0.414 4.764 4.350 0.000 0.000 0.287 118 T C -0.667 174.089 174.700 0.093 0.000 0.992 118 T CA -0.436 61.694 62.100 0.050 0.000 1.076 118 T CB 1.664 70.560 68.868 0.046 0.000 0.961 118 T HN 0.177 nan 8.240 nan 0.000 0.490 119 Y N 2.142 122.451 120.300 0.014 0.000 2.350 119 Y HA 0.356 4.906 4.550 0.000 0.000 0.340 119 Y C 0.810 176.772 175.900 0.104 0.000 1.006 119 Y CA -0.559 57.558 58.100 0.029 0.000 1.166 119 Y CB 0.794 39.239 38.460 -0.024 0.000 1.168 119 Y HN 0.974 nan 8.280 nan 0.000 0.502 120 H N 4.303 122.876 119.070 -0.827 0.000 2.348 120 H HA 0.283 4.839 4.556 0.000 0.000 0.306 120 H C -0.051 174.782 175.328 -0.825 0.000 1.034 120 H CA 1.045 56.742 56.048 -0.584 0.000 1.395 120 H CB 0.352 29.938 29.762 -0.293 0.000 1.495 120 H HN 0.713 nan 8.280 nan 0.000 0.616 121 c N -1.619 116.474 118.600 -0.845 0.000 3.314 121 c HA 0.783 5.353 4.570 0.000 0.000 0.344 121 c C -0.887 173.094 174.090 -0.182 0.000 1.461 121 c CA -0.552 55.442 56.329 -0.557 0.000 1.249 121 c CB 1.493 43.750 42.510 -0.421 0.000 1.632 121 c HN 0.417 nan 8.230 nan 0.000 0.452 122 T N 1.668 116.231 114.554 0.014 0.000 2.881 122 T HA 0.632 4.983 4.350 0.000 0.000 0.290 122 T C -0.145 174.613 174.700 0.097 0.000 1.000 122 T CA -0.233 61.948 62.100 0.136 0.000 0.978 122 T CB 1.060 70.048 68.868 0.200 0.000 0.997 122 T HN 0.881 nan 8.240 nan 0.000 0.443 123 I N -0.369 120.277 120.570 0.127 0.000 2.934 123 I HA 0.749 4.919 4.170 0.000 0.000 0.315 123 I C 0.120 176.350 176.117 0.189 0.000 0.997 123 I CA -0.639 60.729 61.300 0.114 0.000 1.184 123 I CB 1.400 39.437 38.000 0.063 0.000 1.400 123 I HN 0.413 nan 8.210 nan 0.000 0.549 124 S N 2.762 118.550 115.700 0.147 0.000 2.327 124 S HA 0.360 4.830 4.470 0.000 0.000 0.203 124 S C -2.471 172.099 174.600 -0.051 0.000 1.326 124 S CA -0.846 57.413 58.200 0.099 0.000 1.248 124 S CB -0.006 63.368 63.200 0.291 0.000 1.199 124 S HN 0.557 nan 8.310 nan 0.000 0.422 125 P HA 0.353 nan 4.420 nan 0.000 0.277 125 P C -0.380 176.856 177.300 -0.106 0.000 1.240 125 P CA -0.458 62.600 63.100 -0.070 0.000 0.798 125 P CB 0.836 32.511 31.700 -0.042 0.000 0.979 126 I N 2.098 122.626 120.570 -0.071 0.000 2.395 126 I HA 0.056 4.226 4.170 0.000 0.000 0.289 126 I C 1.518 177.635 176.117 -0.000 0.000 1.023 126 I CA -0.049 61.230 61.300 -0.033 0.000 1.350 126 I CB 1.420 39.419 38.000 -0.002 0.000 1.409 126 I HN 0.096 nan 8.210 nan 0.000 0.507 127 V N 5.105 125.026 119.914 0.011 0.000 3.605 127 V HA 0.476 4.596 4.120 0.000 0.000 0.284 127 V C 0.520 176.641 176.094 0.045 0.000 1.386 127 V CA 0.792 63.096 62.300 0.007 0.000 1.053 127 V CB 0.381 32.181 31.823 -0.037 0.000 0.857 127 V HN 0.986 nan 8.190 nan 0.000 0.436 128 G N -0.202 108.662 108.800 0.106 0.000 2.350 128 G HA2 0.173 4.133 3.960 0.000 0.000 0.305 128 G HA3 0.173 4.133 3.960 0.000 0.000 0.305 128 G C -1.192 173.795 174.900 0.145 0.000 1.479 128 G CA -0.835 44.334 45.100 0.116 0.000 0.949 128 G HN 0.048 nan 8.290 nan 0.000 0.651 129 K N -0.368 120.058 120.400 0.043 0.000 2.219 129 K HA 0.720 5.040 4.320 0.000 0.000 0.258 129 K C 0.545 177.104 176.600 -0.068 0.000 1.008 129 K CA 0.529 56.714 56.287 -0.170 0.000 0.928 129 K CB 1.042 33.390 32.500 -0.254 0.000 0.983 129 K HN 1.071 nan 8.250 nan 0.000 0.484 130 A N 0.000 122.784 122.820 -0.061 0.000 2.254 130 A HA 0.000 4.320 4.320 0.000 0.000 0.244 130 A CA 0.000 51.987 52.037 -0.083 0.000 0.836 130 A CB 0.000 18.951 19.000 -0.082 0.000 0.831 130 A HN 0.000 nan 8.150 nan 0.000 0.486