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 2roy_1_B DATA FIRST_RESID 7 DATA SEQUENCE ESKCPLMVKV LDAVRGSPAI NVAVHVFRKA ADDTWEPFAS GKTSESGELH DATA SEQUENCE GLTTEEEFVE GIYKVEIDTK SYWKALGISP FHEHAEVVFT ANDSGPRRYT DATA SEQUENCE IAALLSPYSY STTAVVTNP 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 E HA 0.000 nan 4.350 nan 0.000 0.291 7 E C 0.000 176.581 176.600 -0.032 0.000 1.382 7 E CA 0.000 56.372 56.400 -0.046 0.000 0.976 7 E CB 0.000 29.676 29.700 -0.040 0.000 0.812 8 S N 1.396 117.077 115.700 -0.030 0.000 2.561 8 S HA 0.319 4.789 4.470 0.000 0.000 0.303 8 S C -0.774 173.817 174.600 -0.015 0.000 1.110 8 S CA -0.737 57.452 58.200 -0.019 0.000 1.034 8 S CB 1.972 65.162 63.200 -0.017 0.000 1.010 8 S HN 0.273 nan 8.310 nan 0.000 0.482 9 K N 1.432 121.828 120.400 -0.007 0.000 2.539 9 K HA -0.126 4.194 4.320 0.000 0.000 0.271 9 K C -1.079 175.517 176.600 -0.006 0.000 1.004 9 K CA 0.652 56.939 56.287 -0.001 0.000 1.117 9 K CB -0.097 32.411 32.500 0.015 0.000 0.815 9 K HN 0.697 nan 8.250 nan 0.000 0.481 10 C N 8.513 127.809 119.300 -0.006 0.000 2.816 10 C HA 0.256 4.716 4.460 0.000 0.000 0.255 10 C C -1.356 173.618 174.990 -0.027 0.000 1.141 10 C CA -1.278 57.732 59.018 -0.013 0.000 1.554 10 C CB 0.739 28.502 27.740 0.038 0.000 1.778 10 C HN 0.783 nan 8.230 nan 0.000 0.429 11 P HA -0.013 nan 4.420 nan 0.000 0.234 11 P C 0.006 177.267 177.300 -0.065 0.000 1.167 11 P CA 0.811 63.897 63.100 -0.024 0.000 0.763 11 P CB 0.594 32.305 31.700 0.018 0.000 0.835 12 L N -0.469 120.647 121.223 -0.178 0.000 2.476 12 L HA 0.526 4.866 4.340 0.000 0.000 0.269 12 L C -1.092 175.705 176.870 -0.121 0.000 0.965 12 L CA -0.584 54.144 54.840 -0.187 0.000 0.845 12 L CB 1.973 43.746 42.059 -0.477 0.000 1.259 12 L HN -0.269 nan 8.230 nan 0.000 0.403 13 M N 4.492 124.039 119.600 -0.089 0.000 2.446 13 M HA 0.682 5.162 4.480 0.000 0.000 0.294 13 M C -1.410 174.805 176.300 -0.141 0.000 1.158 13 M CA -0.730 54.487 55.300 -0.140 0.000 0.899 13 M CB 2.562 35.109 32.600 -0.089 0.000 1.687 13 M HN 0.247 nan 8.290 nan 0.000 0.455 14 V N 1.747 121.543 119.914 -0.196 0.000 2.715 14 V HA 0.708 4.828 4.120 0.000 0.000 0.310 14 V C -0.816 175.180 176.094 -0.164 0.000 1.054 14 V CA -0.801 61.412 62.300 -0.145 0.000 0.928 14 V CB 2.044 33.794 31.823 -0.121 0.000 1.007 14 V HN 0.753 nan 8.190 nan 0.000 0.437 15 K N 2.837 123.167 120.400 -0.116 0.000 2.507 15 K HA 0.714 5.034 4.320 0.000 0.000 0.252 15 K C -1.620 174.922 176.600 -0.097 0.000 0.943 15 K CA -0.361 55.863 56.287 -0.105 0.000 0.808 15 K CB 1.881 34.339 32.500 -0.070 0.000 1.142 15 K HN 0.466 nan 8.250 nan 0.000 0.426 16 V N 5.595 125.439 119.914 -0.118 0.000 2.513 16 V HA 0.618 4.738 4.120 0.000 0.000 0.299 16 V C -0.471 175.544 176.094 -0.131 0.000 1.035 16 V CA -0.823 61.390 62.300 -0.144 0.000 0.889 16 V CB 1.248 32.942 31.823 -0.215 0.000 0.988 16 V HN 0.694 nan 8.190 nan 0.000 0.440 17 L N 2.631 123.795 121.223 -0.100 0.000 2.393 17 L HA 0.634 4.974 4.340 0.000 0.000 0.260 17 L C -1.207 175.655 176.870 -0.014 0.000 1.002 17 L CA -0.621 54.190 54.840 -0.049 0.000 0.818 17 L CB 2.585 44.641 42.059 -0.004 0.000 1.369 17 L HN 0.539 nan 8.230 nan 0.000 0.412 18 D N 0.842 121.269 120.400 0.044 0.000 2.349 18 D HA 0.444 5.084 4.640 0.000 0.000 0.232 18 D C 0.237 176.667 176.300 0.217 0.000 1.071 18 D CA -0.287 53.817 54.000 0.173 0.000 0.832 18 D CB 2.332 43.232 40.800 0.167 0.000 1.086 18 D HN 0.625 nan 8.370 nan 0.000 0.504 19 A N 3.276 126.269 122.820 0.289 0.000 2.218 19 A HA 0.094 4.414 4.320 0.000 0.000 0.209 19 A C 1.735 179.435 177.584 0.193 0.000 1.168 19 A CA 0.276 52.437 52.037 0.206 0.000 0.804 19 A CB 0.224 19.331 19.000 0.179 0.000 0.834 19 A HN 0.468 nan 8.150 nan 0.000 0.482 20 V N -0.468 119.601 119.914 0.258 0.000 2.426 20 V HA -0.056 4.064 4.120 0.000 0.000 0.242 20 V C 2.343 178.542 176.094 0.175 0.000 1.036 20 V CA 1.629 64.057 62.300 0.213 0.000 1.044 20 V CB -0.513 31.493 31.823 0.305 0.000 0.688 20 V HN 0.504 nan 8.190 nan 0.000 0.462 21 R N -0.081 120.539 120.500 0.200 0.000 2.265 21 R HA 0.288 4.628 4.340 0.000 0.000 0.194 21 R C 1.423 177.786 176.300 0.104 0.000 0.931 21 R CA 0.660 56.843 56.100 0.139 0.000 1.032 21 R CB 0.395 30.776 30.300 0.136 0.000 0.980 21 R HN 0.553 nan 8.270 nan 0.000 0.497 22 G N 1.816 110.682 108.800 0.109 0.000 2.225 22 G HA2 -0.266 3.694 3.960 0.000 0.000 0.264 22 G HA3 -0.266 3.694 3.960 0.000 0.000 0.264 22 G C -0.216 174.721 174.900 0.063 0.000 1.060 22 G CA 0.471 45.618 45.100 0.078 0.000 0.833 22 G HN 0.373 nan 8.290 nan 0.000 0.498 23 S N -0.987 114.754 115.700 0.067 0.000 2.704 23 S HA 0.860 5.330 4.470 0.000 0.000 0.296 23 S C -2.894 171.723 174.600 0.028 0.000 1.138 23 S CA -1.694 56.534 58.200 0.047 0.000 0.875 23 S CB 2.708 65.940 63.200 0.053 0.000 1.151 23 S HN 0.109 nan 8.310 nan 0.000 0.500 24 P HA 0.465 nan 4.420 nan 0.000 0.274 24 P C -1.384 175.889 177.300 -0.044 0.000 1.246 24 P CA -0.448 62.636 63.100 -0.026 0.000 0.795 24 P CB 0.323 32.010 31.700 -0.023 0.000 1.006 25 A N 2.481 125.218 122.820 -0.138 0.000 2.249 25 A HA 0.591 4.911 4.320 0.000 0.000 0.314 25 A C 0.100 177.575 177.584 -0.181 0.000 1.290 25 A CA -0.657 51.219 52.037 -0.268 0.000 0.893 25 A CB -0.452 18.073 19.000 -0.791 0.000 1.165 25 A HN 0.585 nan 8.150 nan 0.000 0.530 26 I N -0.137 120.411 120.570 -0.038 0.000 2.525 26 I HA 0.510 4.680 4.170 0.000 0.000 0.301 26 I C 0.019 176.138 176.117 0.003 0.000 0.992 26 I CA -0.599 60.683 61.300 -0.031 0.000 1.162 26 I CB 1.622 39.620 38.000 -0.005 0.000 1.332 26 I HN 0.733 nan 8.210 nan 0.000 0.458 27 N N 2.397 121.081 118.700 -0.027 0.000 2.815 27 N HA -0.111 4.629 4.740 0.000 0.000 0.249 27 N C -0.805 174.701 175.510 -0.006 0.000 1.114 27 N CA 0.381 53.424 53.050 -0.011 0.000 0.717 27 N CB -0.691 37.804 38.487 0.013 0.000 1.074 27 N HN 0.512 nan 8.380 nan 0.000 0.555 28 V N 0.896 120.773 119.914 -0.061 0.000 2.465 28 V HA 0.592 4.712 4.120 0.000 0.000 0.279 28 V C 0.864 176.914 176.094 -0.074 0.000 1.045 28 V CA -0.451 61.792 62.300 -0.094 0.000 0.938 28 V CB 1.616 33.300 31.823 -0.232 0.000 0.986 28 V HN 0.325 nan 8.190 nan 0.000 0.467 29 A N 5.303 128.104 122.820 -0.032 0.000 2.289 29 A HA 0.733 5.053 4.320 0.000 0.000 0.298 29 A C -0.588 176.986 177.584 -0.016 0.000 1.208 29 A CA -0.368 51.657 52.037 -0.021 0.000 0.845 29 A CB 0.720 19.765 19.000 0.076 0.000 1.125 29 A HN 0.702 nan 8.150 nan 0.000 0.517 30 V N 3.749 123.604 119.914 -0.098 0.000 2.483 30 V HA 0.368 4.488 4.120 0.000 0.000 0.297 30 V C -0.974 174.989 176.094 -0.219 0.000 1.027 30 V CA -0.508 61.739 62.300 -0.089 0.000 0.855 30 V CB 1.399 33.156 31.823 -0.109 0.000 0.995 30 V HN 0.966 nan 8.190 nan 0.000 0.424 31 H N 2.056 121.053 119.070 -0.122 0.000 2.505 31 H HA 0.723 5.280 4.556 0.001 0.000 0.338 31 H C -0.419 174.704 175.328 -0.342 0.000 1.057 31 H CA -0.374 55.522 56.048 -0.253 0.000 1.202 31 H CB 2.025 31.659 29.762 -0.213 0.000 1.466 31 H HN 0.483 nan 8.280 nan 0.000 0.499 32 V N 4.029 123.759 119.914 -0.306 0.000 2.850 32 V HA 0.489 4.610 4.120 0.000 0.000 0.315 32 V C -0.689 175.189 176.094 -0.359 0.000 1.064 32 V CA -0.620 61.602 62.300 -0.130 0.000 0.979 32 V CB 1.202 33.094 31.823 0.115 0.000 1.039 32 V HN 0.567 nan 8.190 nan 0.000 0.452 33 F N 1.228 121.259 119.950 0.135 0.000 2.608 33 F HA 0.598 5.126 4.527 0.001 0.000 0.309 33 F C -0.087 175.784 175.800 0.118 0.000 1.103 33 F CA -0.715 57.383 58.000 0.164 0.000 0.954 33 F CB 1.946 40.981 39.000 0.058 0.000 1.267 33 F HN 0.244 nan 8.300 nan 0.000 0.444 34 R N 2.415 123.071 120.500 0.260 0.000 2.295 34 R HA 0.337 4.677 4.340 0.000 0.000 0.324 34 R C -0.527 175.769 176.300 -0.005 0.000 0.968 34 R CA -0.814 55.162 56.100 -0.208 0.000 0.837 34 R CB 1.101 31.214 30.300 -0.311 0.000 1.133 34 R HN 0.703 nan 8.270 nan 0.000 0.450 35 K N 3.215 123.496 120.400 -0.198 0.000 2.412 35 K HA 0.163 4.483 4.320 0.000 0.000 0.284 35 K C -0.744 175.647 176.600 -0.348 0.000 1.046 35 K CA -0.044 55.935 56.287 -0.512 0.000 0.999 35 K CB 0.807 32.844 32.500 -0.771 0.000 0.941 35 K HN 0.635 nan 8.250 nan 0.000 0.474 36 A N 3.638 126.294 122.820 -0.273 0.000 2.264 36 A HA 0.521 4.841 4.320 0.000 0.000 0.304 36 A C 1.038 178.506 177.584 -0.193 0.000 1.100 36 A CA 0.096 52.027 52.037 -0.177 0.000 0.839 36 A CB 0.936 19.881 19.000 -0.092 0.000 1.121 36 A HN 0.952 nan 8.150 nan 0.000 0.496 37 A N 0.316 123.053 122.820 -0.139 0.000 1.883 37 A HA -0.166 4.154 4.320 0.000 0.000 0.217 37 A C 1.455 178.964 177.584 -0.126 0.000 1.186 37 A CA 2.284 54.244 52.037 -0.127 0.000 0.624 37 A CB -1.092 17.853 19.000 -0.093 0.000 0.822 37 A HN 0.907 nan 8.150 nan 0.000 0.444 38 D N -0.724 119.612 120.400 -0.105 0.000 2.401 38 D HA -0.156 4.484 4.640 0.000 0.000 0.217 38 D C 0.346 176.566 176.300 -0.135 0.000 0.978 38 D CA 1.318 55.260 54.000 -0.096 0.000 0.951 38 D CB -0.155 40.601 40.800 -0.074 0.000 0.879 38 D HN 0.478 nan 8.370 nan 0.000 0.497 39 D N -0.866 119.420 120.400 -0.189 0.000 2.945 39 D HA -0.165 4.475 4.640 0.000 0.000 0.225 39 D C -0.317 175.755 176.300 -0.380 0.000 1.158 39 D CA 1.174 55.007 54.000 -0.278 0.000 0.805 39 D CB -1.021 39.644 40.800 -0.225 0.000 1.098 39 D HN 0.404 nan 8.370 nan 0.000 0.426 40 T N -3.263 111.096 114.554 -0.325 0.000 2.910 40 T HA 0.598 4.948 4.350 0.000 0.000 0.279 40 T C 0.399 174.855 174.700 -0.407 0.000 0.989 40 T CA -0.801 61.105 62.100 -0.323 0.000 0.968 40 T CB 1.080 69.873 68.868 -0.124 0.000 1.135 40 T HN 0.182 nan 8.240 nan 0.000 0.562 41 W N 1.051 122.288 121.300 -0.106 0.000 2.381 41 W HA 0.486 5.146 4.660 -0.001 0.000 0.329 41 W C 0.343 176.899 176.519 0.061 0.000 1.157 41 W CA -0.678 56.617 57.345 -0.083 0.000 1.240 41 W CB 0.842 30.111 29.460 -0.318 0.000 1.199 41 W HN 0.837 nan 8.180 nan 0.000 0.579 42 E N 1.942 122.418 120.200 0.459 0.000 2.234 42 E HA 0.474 4.824 4.350 0.000 0.000 0.266 42 E C -2.738 174.173 176.600 0.518 0.000 0.877 42 E CA -2.620 54.005 56.400 0.374 0.000 0.758 42 E CB 1.836 31.661 29.700 0.208 0.000 1.170 42 E HN -0.026 nan 8.360 nan 0.000 0.415 43 P HA -0.076 nan 4.420 nan 0.000 0.266 43 P C -1.147 176.257 177.300 0.173 0.000 1.186 43 P CA 0.294 63.488 63.100 0.157 0.000 0.767 43 P CB 0.258 32.036 31.700 0.130 0.000 0.820 44 F N 2.121 121.995 119.950 -0.127 0.000 2.411 44 F HA 0.573 5.099 4.527 -0.000 0.000 0.286 44 F C -0.345 175.429 175.800 -0.044 0.000 0.858 44 F CA 0.523 58.519 58.000 -0.006 0.000 1.080 44 F CB 0.279 39.347 39.000 0.113 0.000 0.961 44 F HN 0.370 nan 8.300 nan 0.000 0.742 45 A N 0.033 122.789 122.820 -0.106 0.000 2.610 45 A HA 0.730 5.050 4.320 0.000 0.000 0.291 45 A C -1.111 176.353 177.584 -0.199 0.000 1.086 45 A CA 0.124 52.049 52.037 -0.187 0.000 0.677 45 A CB 0.945 19.866 19.000 -0.132 0.000 1.278 45 A HN 0.623 nan 8.150 nan 0.000 0.414 46 S N -0.721 114.842 115.700 -0.229 0.000 2.588 46 S HA 0.972 5.442 4.470 0.000 0.000 0.269 46 S C -0.273 174.166 174.600 -0.268 0.000 1.157 46 S CA 0.002 57.996 58.200 -0.344 0.000 0.824 46 S CB 1.190 64.069 63.200 -0.535 0.000 1.126 46 S HN 2.711 nan 8.310 nan 0.000 0.464 47 G N 0.411 109.041 108.800 -0.282 0.000 2.322 47 G HA2 0.506 4.466 3.960 0.000 0.000 0.295 47 G HA3 0.506 4.466 3.960 0.000 0.000 0.295 47 G C -2.414 172.387 174.900 -0.165 0.000 1.369 47 G CA -0.945 44.044 45.100 -0.185 0.000 0.821 47 G HN 0.700 nan 8.290 nan 0.000 0.536 48 K N 0.719 121.049 120.400 -0.116 0.000 2.324 48 K HA 0.571 4.891 4.320 0.000 0.000 0.253 48 K C 0.115 176.663 176.600 -0.086 0.000 0.932 48 K CA -0.654 55.578 56.287 -0.091 0.000 0.799 48 K CB 2.092 34.554 32.500 -0.062 0.000 1.154 48 K HN 0.841 nan 8.250 nan 0.000 0.425 49 T N -0.551 113.945 114.554 -0.096 0.000 2.940 49 T HA 0.045 4.395 4.350 0.000 0.000 0.309 49 T C 0.919 175.582 174.700 -0.061 0.000 1.056 49 T CA -0.533 61.509 62.100 -0.096 0.000 1.137 49 T CB 0.565 69.357 68.868 -0.127 0.000 0.976 49 T HN 0.573 nan 8.240 nan 0.000 0.547 50 S N 2.507 118.180 115.700 -0.044 0.000 2.562 50 S HA 0.136 4.607 4.470 0.000 0.000 0.256 50 S C 1.211 175.800 174.600 -0.017 0.000 1.248 50 S CA -0.774 57.415 58.200 -0.017 0.000 0.988 50 S CB 0.124 63.331 63.200 0.011 0.000 1.035 50 S HN 0.811 nan 8.310 nan 0.000 0.548 51 E N 0.846 121.043 120.200 -0.005 0.000 2.358 51 E HA -0.024 4.326 4.350 0.000 0.000 0.195 51 E C 1.495 178.093 176.600 -0.002 0.000 1.010 51 E CA 0.979 57.377 56.400 -0.003 0.000 0.856 51 E CB -0.262 29.439 29.700 0.001 0.000 0.795 51 E HN 0.698 nan 8.360 nan 0.000 0.504 52 S N -0.385 115.314 115.700 -0.001 0.000 2.572 52 S HA 0.322 4.792 4.470 0.000 0.000 0.228 52 S C 1.413 176.003 174.600 -0.016 0.000 0.963 52 S CA 0.163 58.364 58.200 0.001 0.000 0.939 52 S CB 0.335 63.546 63.200 0.019 0.000 0.804 52 S HN 0.256 nan 8.310 nan 0.000 0.480 53 G N 0.911 109.688 108.800 -0.038 0.000 2.258 53 G HA2 -0.256 3.705 3.960 0.000 0.000 0.274 53 G HA3 -0.256 3.705 3.960 0.000 0.000 0.274 53 G C -0.289 174.555 174.900 -0.093 0.000 1.021 53 G CA 0.462 45.516 45.100 -0.076 0.000 0.798 53 G HN 0.646 nan 8.290 nan 0.000 0.507 54 E N -1.088 119.062 120.200 -0.083 0.000 2.227 54 E HA 0.734 5.084 4.350 0.000 0.000 0.268 54 E C -0.357 176.102 176.600 -0.234 0.000 0.907 54 E CA -0.887 55.414 56.400 -0.164 0.000 0.786 54 E CB 2.155 31.817 29.700 -0.063 0.000 1.191 54 E HN 0.146 nan 8.360 nan 0.000 0.411 55 L N 2.863 123.847 121.223 -0.399 0.000 2.386 55 L HA 0.492 4.832 4.340 0.000 0.000 0.271 55 L C -0.895 175.650 176.870 -0.542 0.000 0.993 55 L CA -0.559 54.096 54.840 -0.309 0.000 0.819 55 L CB 1.368 43.301 42.059 -0.209 0.000 1.294 55 L HN 0.628 nan 8.230 nan 0.000 0.414 56 H N 1.613 120.642 119.070 -0.069 0.000 2.943 56 H HA 0.301 4.858 4.556 0.000 0.000 0.323 56 H C 0.022 175.305 175.328 -0.075 0.000 1.296 56 H CA -0.182 55.825 56.048 -0.069 0.000 1.155 56 H CB 1.927 31.654 29.762 -0.058 0.000 1.882 56 H HN 0.723 nan 8.280 nan 0.000 0.553 57 G N 1.181 110.023 108.800 0.071 0.000 2.370 57 G HA2 -0.235 3.726 3.960 0.000 0.000 0.293 57 G HA3 -0.235 3.726 3.960 0.000 0.000 0.293 57 G C 0.444 175.314 174.900 -0.049 0.000 0.992 57 G CA 0.720 45.818 45.100 -0.003 0.000 1.247 57 G HN 0.449 nan 8.290 nan 0.000 0.505 58 L N -0.924 120.255 121.223 -0.073 0.000 2.388 58 L HA 0.295 4.635 4.340 0.000 0.000 0.209 58 L C 1.519 178.313 176.870 -0.127 0.000 1.061 58 L CA 1.404 56.184 54.840 -0.100 0.000 0.834 58 L CB 0.472 42.475 42.059 -0.093 0.000 1.029 58 L HN 0.467 nan 8.230 nan 0.000 0.473 59 T N -1.848 112.642 114.554 -0.107 0.000 2.648 59 T HA 0.385 4.735 4.350 0.000 0.000 0.304 59 T C -0.931 173.743 174.700 -0.043 0.000 1.312 59 T CA -0.302 61.749 62.100 -0.081 0.000 1.023 59 T CB 2.111 71.009 68.868 0.049 0.000 1.612 59 T HN 0.146 nan 8.240 nan 0.000 0.487 60 T N -1.539 113.028 114.554 0.021 0.000 2.883 60 T HA 0.500 4.850 4.350 0.000 0.000 0.296 60 T C 0.437 175.214 174.700 0.128 0.000 1.117 60 T CA -0.738 61.390 62.100 0.047 0.000 1.006 60 T CB 1.685 70.573 68.868 0.034 0.000 1.191 60 T HN 0.600 nan 8.240 nan 0.000 0.508 61 E N 0.312 120.585 120.200 0.121 0.000 2.409 61 E HA -0.072 4.278 4.350 0.000 0.000 0.198 61 E C 1.422 178.131 176.600 0.182 0.000 1.024 61 E CA 0.819 57.323 56.400 0.174 0.000 0.861 61 E CB 0.059 29.837 29.700 0.130 0.000 0.788 61 E HN 0.698 nan 8.360 nan 0.000 0.521 62 E N 0.779 121.069 120.200 0.149 0.000 2.190 62 E HA -0.065 4.286 4.350 0.000 0.000 0.191 62 E C 1.548 178.252 176.600 0.173 0.000 0.978 62 E CA 0.463 56.943 56.400 0.133 0.000 0.839 62 E CB 0.195 29.949 29.700 0.089 0.000 0.787 62 E HN 0.251 nan 8.360 nan 0.000 0.473 63 E N 0.158 120.489 120.200 0.218 0.000 2.371 63 E HA -0.026 4.324 4.350 0.000 0.000 0.194 63 E C 0.096 177.011 176.600 0.525 0.000 1.012 63 E CA 0.145 56.725 56.400 0.301 0.000 0.860 63 E CB -0.073 29.756 29.700 0.215 0.000 0.811 63 E HN 0.049 nan 8.360 nan 0.000 0.502 64 F N 2.710 122.824 119.950 0.274 0.000 2.406 64 F HA 0.131 4.658 4.527 -0.000 0.000 0.358 64 F C 0.197 176.096 175.800 0.166 0.000 1.161 64 F CA -1.306 56.832 58.000 0.230 0.000 1.185 64 F CB 0.013 39.094 39.000 0.135 0.000 1.421 64 F HN -0.335 nan 8.300 nan 0.000 0.576 65 V N 1.436 121.355 119.914 0.007 0.000 3.096 65 V HA 0.514 4.634 4.120 0.000 0.000 0.319 65 V C 0.286 176.301 176.094 -0.130 0.000 1.082 65 V CA -1.278 61.005 62.300 -0.028 0.000 1.022 65 V CB 1.034 32.875 31.823 0.029 0.000 1.103 65 V HN 0.514 nan 8.190 nan 0.000 0.455 66 E N 0.718 120.871 120.200 -0.078 0.000 2.458 66 E HA 0.434 4.784 4.350 0.000 0.000 0.264 66 E C 0.393 176.935 176.600 -0.096 0.000 1.097 66 E CA 0.984 57.342 56.400 -0.071 0.000 0.973 66 E CB 0.213 29.895 29.700 -0.030 0.000 0.963 66 E HN 1.304 nan 8.360 nan 0.000 0.451 67 G N 0.276 109.016 108.800 -0.101 0.000 2.359 67 G HA2 0.156 4.116 3.960 0.000 0.000 0.296 67 G HA3 0.156 4.116 3.960 0.000 0.000 0.296 67 G C -1.392 173.321 174.900 -0.313 0.000 1.308 67 G CA -1.100 43.838 45.100 -0.271 0.000 0.894 67 G HN 0.377 nan 8.290 nan 0.000 0.564 68 I N 0.942 121.253 120.570 -0.432 0.000 2.321 68 I HA 0.480 4.651 4.170 0.000 0.000 0.291 68 I C -0.741 175.102 176.117 -0.456 0.000 0.998 68 I CA -0.558 60.564 61.300 -0.296 0.000 1.227 68 I CB 1.063 38.970 38.000 -0.155 0.000 1.368 68 I HN 0.408 nan 8.210 nan 0.000 0.466 69 Y N 4.952 125.026 120.300 -0.378 0.000 2.524 69 Y HA 0.543 5.093 4.550 0.001 0.000 0.344 69 Y C -0.116 175.549 175.900 -0.391 0.000 1.012 69 Y CA -0.960 56.883 58.100 -0.427 0.000 1.068 69 Y CB 1.971 39.939 38.460 -0.820 0.000 1.249 69 Y HN 0.382 nan 8.280 nan 0.000 0.468 70 K N 1.450 121.771 120.400 -0.130 0.000 2.541 70 K HA 0.720 5.041 4.320 0.000 0.000 0.250 70 K C -2.291 174.308 176.600 -0.001 0.000 0.950 70 K CA -0.551 55.587 56.287 -0.249 0.000 0.805 70 K CB 1.458 33.398 32.500 -0.933 0.000 1.166 70 K HN 0.506 nan 8.250 nan 0.000 0.430 71 V N 3.461 123.421 119.914 0.077 0.000 2.398 71 V HA 0.351 4.471 4.120 0.000 0.000 0.286 71 V C -0.514 175.598 176.094 0.029 0.000 1.026 71 V CA -0.643 61.713 62.300 0.094 0.000 0.868 71 V CB 1.348 33.261 31.823 0.150 0.000 0.982 71 V HN 0.861 nan 8.190 nan 0.000 0.443 72 E N 4.736 124.950 120.200 0.024 0.000 2.155 72 E HA 0.534 4.884 4.350 0.000 0.000 0.264 72 E C -1.261 175.318 176.600 -0.034 0.000 0.886 72 E CA -0.606 55.760 56.400 -0.056 0.000 0.752 72 E CB 1.302 30.953 29.700 -0.081 0.000 1.133 72 E HN 0.667 nan 8.360 nan 0.000 0.414 73 I N 3.778 124.321 120.570 -0.046 0.000 2.315 73 I HA 0.099 4.269 4.170 0.000 0.000 0.291 73 I C 0.019 176.141 176.117 0.009 0.000 1.006 73 I CA -0.571 60.704 61.300 -0.043 0.000 1.265 73 I CB 1.177 39.113 38.000 -0.107 0.000 1.387 73 I HN 0.529 nan 8.210 nan 0.000 0.475 74 D N 4.840 125.259 120.400 0.032 0.000 2.545 74 D HA -0.010 4.631 4.640 0.000 0.000 0.227 74 D C 1.511 177.853 176.300 0.071 0.000 1.150 74 D CA -0.012 54.033 54.000 0.075 0.000 1.046 74 D CB 0.498 41.348 40.800 0.085 0.000 1.098 74 D HN 0.680 nan 8.370 nan 0.000 0.502 75 T N -0.028 114.577 114.554 0.085 0.000 2.777 75 T HA -0.200 4.150 4.350 0.000 0.000 0.266 75 T C 1.829 176.681 174.700 0.253 0.000 1.040 75 T CA 0.851 63.030 62.100 0.132 0.000 1.141 75 T CB -0.143 68.809 68.868 0.140 0.000 0.868 75 T HN 0.269 nan 8.240 nan 0.000 0.444 76 K N 1.198 121.738 120.400 0.234 0.000 2.032 76 K HA -0.142 4.178 4.320 0.000 0.000 0.209 76 K C 2.549 179.258 176.600 0.180 0.000 1.048 76 K CA 1.878 58.304 56.287 0.231 0.000 0.927 76 K CB -0.436 32.148 32.500 0.140 0.000 0.712 76 K HN 0.509 nan 8.250 nan 0.000 0.441 77 S N 0.140 115.914 115.700 0.124 0.000 2.399 77 S HA -0.173 4.297 4.470 0.000 0.000 0.231 77 S C 1.676 176.301 174.600 0.041 0.000 1.022 77 S CA 1.116 59.363 58.200 0.078 0.000 0.983 77 S CB -0.585 62.653 63.200 0.063 0.000 0.803 77 S HN 0.437 nan 8.310 nan 0.000 0.480 78 Y N 1.170 121.418 120.300 -0.088 0.000 2.097 78 Y HA -0.194 4.356 4.550 -0.000 0.000 0.282 78 Y C 1.863 177.594 175.900 -0.282 0.000 1.152 78 Y CA 1.279 59.221 58.100 -0.262 0.000 1.136 78 Y CB -0.560 37.661 38.460 -0.398 0.000 0.975 78 Y HN 0.259 nan 8.280 nan 0.000 0.498 79 W N 0.465 121.681 121.300 -0.141 0.000 2.476 79 W HA -0.020 4.640 4.660 -0.000 0.000 0.281 79 W C 2.419 178.874 176.519 -0.106 0.000 1.230 79 W CA 0.699 57.955 57.345 -0.149 0.000 1.287 79 W CB -0.097 29.382 29.460 0.032 0.000 1.108 79 W HN -0.103 nan 8.180 nan 0.000 0.567 80 K N 0.636 121.115 120.400 0.131 0.000 1.978 80 K HA -0.191 4.129 4.320 0.000 0.000 0.214 80 K C 2.273 178.878 176.600 0.010 0.000 1.049 80 K CA 1.805 58.137 56.287 0.075 0.000 0.939 80 K CB -0.769 31.770 32.500 0.065 0.000 0.721 80 K HN 0.059 nan 8.250 nan 0.000 0.441 81 A N 0.573 123.362 122.820 -0.051 0.000 2.093 81 A HA -0.178 4.143 4.320 0.000 0.000 0.222 81 A C 1.806 179.338 177.584 -0.086 0.000 1.162 81 A CA 1.501 53.492 52.037 -0.076 0.000 0.655 81 A CB -0.327 18.609 19.000 -0.107 0.000 0.805 81 A HN 0.183 nan 8.150 nan 0.000 0.461 82 L N -1.598 119.566 121.223 -0.099 0.000 2.585 82 L HA 0.291 4.631 4.340 0.000 0.000 0.226 82 L C 1.542 178.433 176.870 0.036 0.000 1.113 82 L CA 0.975 55.787 54.840 -0.047 0.000 0.876 82 L CB -0.462 41.565 42.059 -0.053 0.000 1.072 82 L HN 0.590 nan 8.230 nan 0.000 0.468 83 G N 1.032 109.860 108.800 0.046 0.000 2.338 83 G HA2 -0.290 3.671 3.960 0.000 0.000 0.296 83 G HA3 -0.290 3.671 3.960 0.000 0.000 0.296 83 G C 0.063 175.011 174.900 0.080 0.000 1.040 83 G CA 0.416 45.551 45.100 0.057 0.000 1.004 83 G HN 0.286 nan 8.290 nan 0.000 0.509 84 I N 0.118 120.762 120.570 0.125 0.000 2.465 84 I HA 0.397 4.567 4.170 0.000 0.000 0.291 84 I C 0.499 176.688 176.117 0.121 0.000 1.014 84 I CA -0.725 60.646 61.300 0.119 0.000 1.093 84 I CB 2.164 40.260 38.000 0.160 0.000 1.267 84 I HN 0.130 nan 8.210 nan 0.000 0.431 85 S N 7.129 122.881 115.700 0.088 0.000 2.448 85 S HA 0.420 4.890 4.470 0.000 0.000 0.279 85 S C -2.276 172.369 174.600 0.075 0.000 1.195 85 S CA -1.081 57.175 58.200 0.094 0.000 1.051 85 S CB 0.306 63.566 63.200 0.100 0.000 0.948 85 S HN 0.277 nan 8.310 nan 0.000 0.493 86 P HA 0.306 nan 4.420 nan 0.000 0.282 86 P C 0.195 177.348 177.300 -0.245 0.000 1.259 86 P CA -0.690 62.366 63.100 -0.074 0.000 0.826 86 P CB 0.553 32.334 31.700 0.135 0.000 1.064 87 F N 0.973 120.513 119.950 -0.684 0.000 2.123 87 F HA 0.065 4.593 4.527 0.001 0.000 0.289 87 F C 0.804 176.243 175.800 -0.601 0.000 1.099 87 F CA 1.011 58.465 58.000 -0.909 0.000 1.234 87 F CB -0.645 37.500 39.000 -1.424 0.000 1.034 87 F HN 0.290 nan 8.300 nan 0.000 0.479 88 H N 0.491 119.427 119.070 -0.222 0.000 2.551 88 H HA 0.191 4.747 4.556 0.000 0.000 0.358 88 H C 1.154 176.391 175.328 -0.152 0.000 1.151 88 H CA -0.073 55.856 56.048 -0.198 0.000 1.374 88 H CB 0.547 30.330 29.762 0.034 0.000 1.473 88 H HN 0.110 nan 8.280 nan 0.000 0.574 89 E N 1.202 121.341 120.200 -0.102 0.000 2.122 89 E HA -0.032 4.318 4.350 0.000 0.000 0.190 89 E C 0.364 176.972 176.600 0.014 0.000 0.977 89 E CA 0.966 57.318 56.400 -0.080 0.000 0.820 89 E CB 0.226 29.835 29.700 -0.151 0.000 0.770 89 E HN 0.798 nan 8.360 nan 0.000 0.462 90 H N -2.928 116.173 119.070 0.052 0.000 2.935 90 H HA 0.621 5.177 4.556 -0.000 0.000 0.297 90 H C -1.440 173.815 175.328 -0.122 0.000 1.423 90 H CA -0.797 55.239 56.048 -0.020 0.000 1.161 90 H CB 0.828 30.571 29.762 -0.032 0.000 1.841 90 H HN -0.040 nan 8.280 nan 0.000 0.506 91 A N 1.021 123.811 122.820 -0.050 0.000 2.317 91 A HA 0.547 4.867 4.320 0.000 0.000 0.327 91 A C -0.508 177.071 177.584 -0.009 0.000 1.178 91 A CA -0.560 51.227 52.037 -0.417 0.000 0.817 91 A CB 1.226 19.653 19.000 -0.955 0.000 1.189 91 A HN 0.655 nan 8.150 nan 0.000 0.489 92 E N 0.604 120.837 120.200 0.056 0.000 2.293 92 E HA 0.596 4.946 4.350 0.000 0.000 0.270 92 E C -1.594 175.065 176.600 0.100 0.000 0.879 92 E CA -0.579 55.867 56.400 0.076 0.000 0.756 92 E CB 2.481 32.261 29.700 0.134 0.000 1.208 92 E HN 0.414 nan 8.360 nan 0.000 0.428 93 V N 3.014 122.985 119.914 0.095 0.000 2.577 93 V HA 0.419 4.539 4.120 0.000 0.000 0.303 93 V C -0.753 175.464 176.094 0.205 0.000 1.042 93 V CA -0.862 61.543 62.300 0.175 0.000 0.872 93 V CB 1.694 33.629 31.823 0.187 0.000 0.998 93 V HN 0.410 nan 8.190 nan 0.000 0.423 94 V N 5.947 125.989 119.914 0.213 0.000 2.448 94 V HA 0.741 4.861 4.120 0.000 0.000 0.295 94 V C -0.528 175.739 176.094 0.287 0.000 1.025 94 V CA -0.521 61.880 62.300 0.169 0.000 0.859 94 V CB 1.276 33.188 31.823 0.149 0.000 0.988 94 V HN 0.847 nan 8.190 nan 0.000 0.431 95 F N 0.960 120.986 119.950 0.127 0.000 2.662 95 F HA 0.826 5.353 4.527 0.000 0.000 0.312 95 F C -0.428 175.437 175.800 0.107 0.000 1.113 95 F CA -0.866 57.193 58.000 0.098 0.000 0.951 95 F CB 1.695 40.735 39.000 0.067 0.000 1.344 95 F HN 0.238 nan 8.300 nan 0.000 0.462 96 T N 1.964 116.639 114.554 0.200 0.000 2.749 96 T HA 0.674 5.024 4.350 0.000 0.000 0.287 96 T C -0.281 174.524 174.700 0.174 0.000 0.970 96 T CA -0.344 61.808 62.100 0.087 0.000 0.980 96 T CB 1.098 70.013 68.868 0.079 0.000 0.924 96 T HN 0.891 nan 8.240 nan 0.000 0.456 97 A N 4.273 127.132 122.820 0.065 0.000 2.316 97 A HA 0.509 4.829 4.320 0.000 0.000 0.311 97 A C 0.191 177.817 177.584 0.070 0.000 1.339 97 A CA -0.645 51.391 52.037 -0.003 0.000 0.960 97 A CB -0.099 18.613 19.000 -0.479 0.000 1.152 97 A HN 0.665 nan 8.150 nan 0.000 0.547 98 N N 2.283 121.096 118.700 0.189 0.000 2.800 98 N HA 0.183 4.923 4.740 0.000 0.000 0.240 98 N C -1.578 174.026 175.510 0.156 0.000 1.096 98 N CA -0.216 52.911 53.050 0.129 0.000 0.877 98 N CB 1.397 39.944 38.487 0.100 0.000 1.138 98 N HN 0.653 nan 8.380 nan 0.000 0.509 99 D N 0.593 121.077 120.400 0.140 0.000 2.428 99 D HA 0.298 4.938 4.640 0.000 0.000 0.221 99 D C -0.063 176.286 176.300 0.082 0.000 1.123 99 D CA -0.195 53.884 54.000 0.133 0.000 0.869 99 D CB 0.259 41.154 40.800 0.158 0.000 1.032 99 D HN 0.357 nan 8.370 nan 0.000 0.506 100 S N 1.324 117.066 115.700 0.071 0.000 2.933 100 S HA 0.451 4.921 4.470 0.000 0.000 0.236 100 S C 0.778 175.405 174.600 0.045 0.000 0.836 100 S CA -0.199 58.031 58.200 0.050 0.000 1.298 100 S CB 0.572 63.800 63.200 0.046 0.000 1.243 100 S HN 0.494 nan 8.310 nan 0.000 0.607 101 G N 1.513 110.344 108.800 0.051 0.000 3.768 101 G HA2 0.303 4.263 3.960 0.000 0.000 0.109 101 G HA3 0.303 4.263 3.960 0.000 0.000 0.109 101 G C -3.001 171.912 174.900 0.023 0.000 1.126 101 G CA -0.280 44.840 45.100 0.033 0.000 1.143 101 G HN 0.242 nan 8.290 nan 0.000 0.407 102 P HA 0.046 nan 4.420 nan 0.000 0.260 102 P C 0.280 177.551 177.300 -0.048 0.000 1.147 102 P CA 0.735 63.798 63.100 -0.062 0.000 0.758 102 P CB 0.640 32.336 31.700 -0.007 0.000 0.744 103 R N 3.710 124.130 120.500 -0.132 0.000 1.970 103 R HA 0.240 4.580 4.340 0.000 0.000 0.200 103 R C 0.656 176.905 176.300 -0.085 0.000 1.457 103 R CA 0.555 56.619 56.100 -0.059 0.000 1.139 103 R CB -0.178 30.093 30.300 -0.049 0.000 0.977 103 R HN 0.412 nan 8.270 nan 0.000 0.477 104 R N 0.812 121.212 120.500 -0.167 0.000 2.540 104 R HA 0.385 4.725 4.340 0.000 0.000 0.287 104 R C -0.894 175.221 176.300 -0.310 0.000 0.980 104 R CA -0.504 55.515 56.100 -0.134 0.000 0.966 104 R CB 1.042 31.301 30.300 -0.067 0.000 1.106 104 R HN 0.169 nan 8.270 nan 0.000 0.480 105 Y N -0.101 120.165 120.300 -0.058 0.000 2.331 105 Y HA 0.276 4.826 4.550 0.001 0.000 0.334 105 Y C -0.030 175.790 175.900 -0.133 0.000 0.960 105 Y CA -0.440 57.594 58.100 -0.111 0.000 1.130 105 Y CB 2.388 40.760 38.460 -0.146 0.000 1.164 105 Y HN 0.381 nan 8.280 nan 0.000 0.458 106 T N 5.095 119.642 114.554 -0.012 0.000 2.812 106 T HA 0.514 4.864 4.350 0.000 0.000 0.282 106 T C -0.538 174.128 174.700 -0.058 0.000 0.990 106 T CA -0.598 61.477 62.100 -0.041 0.000 0.960 106 T CB 0.826 69.669 68.868 -0.042 0.000 0.948 106 T HN 0.294 nan 8.240 nan 0.000 0.438 107 I N 3.221 123.748 120.570 -0.072 0.000 2.328 107 I HA 0.575 4.745 4.170 0.000 0.000 0.287 107 I C 0.351 176.434 176.117 -0.055 0.000 1.012 107 I CA -0.682 60.572 61.300 -0.077 0.000 1.195 107 I CB 0.532 38.481 38.000 -0.084 0.000 1.350 107 I HN 0.696 nan 8.210 nan 0.000 0.464 108 A N 5.547 128.345 122.820 -0.036 0.000 2.340 108 A HA 0.956 5.276 4.320 0.000 0.000 0.331 108 A C -0.511 177.070 177.584 -0.004 0.000 1.140 108 A CA -0.534 51.486 52.037 -0.028 0.000 0.801 108 A CB 1.748 20.735 19.000 -0.021 0.000 1.234 108 A HN 0.795 nan 8.150 nan 0.000 0.469 109 A N 1.042 123.858 122.820 -0.007 0.000 2.427 109 A HA 0.622 4.942 4.320 0.000 0.000 0.298 109 A C -1.578 176.022 177.584 0.027 0.000 1.036 109 A CA -0.389 51.662 52.037 0.024 0.000 0.701 109 A CB 1.182 20.169 19.000 -0.022 0.000 1.250 109 A HN 1.338 nan 8.150 nan 0.000 0.412 110 L N 3.530 124.800 121.223 0.079 0.000 2.276 110 L HA 0.630 4.971 4.340 0.000 0.000 0.286 110 L C -0.886 176.084 176.870 0.166 0.000 1.024 110 L CA -0.337 54.561 54.840 0.097 0.000 0.826 110 L CB 0.378 42.496 42.059 0.097 0.000 1.211 110 L HN 0.622 nan 8.230 nan 0.000 0.422 111 L N 3.572 124.920 121.223 0.208 0.000 2.334 111 L HA 0.730 5.070 4.340 0.000 0.000 0.275 111 L C 0.218 177.407 176.870 0.531 0.000 1.036 111 L CA -0.421 54.648 54.840 0.380 0.000 0.807 111 L CB 1.718 43.998 42.059 0.369 0.000 1.231 111 L HN 0.551 nan 8.230 nan 0.000 0.438 112 S N 0.528 116.496 115.700 0.445 0.000 2.627 112 S HA 0.420 4.890 4.470 0.000 0.000 0.283 112 S C -2.131 172.361 174.600 -0.179 0.000 1.127 112 S CA -0.874 57.422 58.200 0.161 0.000 0.863 112 S CB 2.335 65.601 63.200 0.109 0.000 1.121 112 S HN 0.356 nan 8.310 nan 0.000 0.479 113 P HA -0.078 nan 4.420 nan 0.000 0.216 113 P C 0.081 177.328 177.300 -0.088 0.000 1.150 113 P CA 1.455 64.170 63.100 -0.642 0.000 0.843 113 P CB 0.065 31.502 31.700 -0.438 0.000 0.787 114 Y N -2.012 118.258 120.300 -0.050 0.000 2.557 114 Y HA 0.393 4.943 4.550 0.000 0.000 0.247 114 Y C 0.838 176.845 175.900 0.179 0.000 1.164 114 Y CA -0.106 58.021 58.100 0.045 0.000 1.218 114 Y CB 0.568 38.959 38.460 -0.115 0.000 1.210 114 Y HN -0.136 nan 8.280 nan 0.000 0.529 115 S N -0.103 115.796 115.700 0.332 0.000 2.588 115 S HA 0.654 5.124 4.470 0.000 0.000 0.269 115 S C -1.947 172.822 174.600 0.281 0.000 1.157 115 S CA -0.521 57.831 58.200 0.254 0.000 0.824 115 S CB 1.160 64.429 63.200 0.115 0.000 1.126 115 S HN 0.173 nan 8.310 nan 0.000 0.464 116 Y N -0.023 120.306 120.300 0.049 0.000 2.519 116 Y HA 0.797 5.347 4.550 -0.000 0.000 0.336 116 Y C -0.879 175.030 175.900 0.016 0.000 1.089 116 Y CA -0.697 57.417 58.100 0.022 0.000 1.025 116 Y CB 0.976 39.398 38.460 -0.065 0.000 1.318 116 Y HN 0.823 nan 8.280 nan 0.000 0.452 117 S N 1.652 117.470 115.700 0.196 0.000 2.664 117 S HA 0.877 5.347 4.470 0.000 0.000 0.304 117 S C -0.743 173.967 174.600 0.184 0.000 1.099 117 S CA -0.693 57.574 58.200 0.112 0.000 1.003 117 S CB 2.120 65.358 63.200 0.062 0.000 1.092 117 S HN 1.040 nan 8.310 nan 0.000 0.525 118 T N 0.158 114.791 114.554 0.132 0.000 2.956 118 T HA 0.660 5.010 4.350 0.000 0.000 0.312 118 T C -1.227 173.511 174.700 0.065 0.000 1.151 118 T CA -0.277 61.892 62.100 0.114 0.000 1.024 118 T CB 1.922 70.886 68.868 0.160 0.000 1.140 118 T HN 0.860 nan 8.240 nan 0.000 0.473 119 T N 1.597 116.173 114.554 0.037 0.000 2.864 119 T HA 0.815 5.166 4.350 0.000 0.000 0.299 119 T C -1.453 173.244 174.700 -0.005 0.000 1.166 119 T CA -0.197 61.914 62.100 0.018 0.000 1.007 119 T CB 1.405 70.281 68.868 0.012 0.000 1.219 119 T HN 1.011 nan 8.240 nan 0.000 0.506 120 A N 1.884 124.695 122.820 -0.015 0.000 2.350 120 A HA 0.780 5.101 4.320 0.000 0.000 0.324 120 A C -1.110 176.453 177.584 -0.036 0.000 1.118 120 A CA -0.545 51.468 52.037 -0.040 0.000 0.783 120 A CB 1.553 20.528 19.000 -0.042 0.000 1.236 120 A HN 0.709 nan 8.150 nan 0.000 0.457 121 V N 3.338 123.222 119.914 -0.050 0.000 2.325 121 V HA 0.337 4.457 4.120 0.000 0.000 0.280 121 V C -0.624 175.405 176.094 -0.108 0.000 1.016 121 V CA -0.387 61.877 62.300 -0.060 0.000 0.818 121 V CB 1.270 33.065 31.823 -0.047 0.000 1.019 121 V HN 0.645 nan 8.190 nan 0.000 0.434 122 V N 4.794 124.628 119.914 -0.134 0.000 2.347 122 V HA 0.724 4.844 4.120 0.000 0.000 0.280 122 V C 0.405 176.385 176.094 -0.189 0.000 1.021 122 V CA -0.168 61.980 62.300 -0.254 0.000 0.847 122 V CB 1.398 33.039 31.823 -0.303 0.000 0.990 122 V HN 0.958 nan 8.190 nan 0.000 0.444 123 T N 0.604 115.035 114.554 -0.205 0.000 2.804 123 T HA 0.448 4.798 4.350 0.000 0.000 0.290 123 T C 0.311 174.940 174.700 -0.118 0.000 1.099 123 T CA -0.528 61.494 62.100 -0.129 0.000 1.011 123 T CB 2.294 71.111 68.868 -0.085 0.000 1.291 123 T HN 0.301 nan 8.240 nan 0.000 0.523 124 N N 0.066 118.722 118.700 -0.074 0.000 2.508 124 N HA 0.322 5.062 4.740 0.000 0.000 0.186 124 N C -1.865 173.624 175.510 -0.036 0.000 1.034 124 N CA -0.294 52.726 53.050 -0.050 0.000 0.885 124 N CB -0.413 38.052 38.487 -0.036 0.000 1.135 124 N HN 0.537 nan 8.380 nan 0.000 0.435 125 P HA 0.000 nan 4.420 nan 0.000 0.216 125 P CA 0.000 63.085 63.100 -0.024 0.000 0.800 125 P CB 0.000 31.687 31.700 -0.022 0.000 0.726