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 1tyr_1_B DATA FIRST_RESID 1 DATA SEQUENCE GPTGTGESKC PLMVKVLDAV RGSPAINVAV HVFRKAADDT WEPFASGKTS DATA SEQUENCE ESGELHGLTT EEEFVEGIYK VEIDTKSYWK ALGISPFHEH AEVVFTANDS DATA SEQUENCE GPRRYTIAAL LSPYSYSTTA VVTNPKE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.906 174.900 0.009 0.000 0.946 1 G CA 0.000 45.109 45.100 0.015 0.000 0.502 2 P HA 0.850 nan 4.420 nan 0.000 0.352 2 P C -0.818 176.484 177.300 0.004 0.000 1.201 2 P CA -0.107 62.994 63.100 0.001 0.000 0.780 2 P CB 1.704 33.391 31.700 -0.022 0.000 1.573 3 T N -3.739 110.798 114.554 -0.027 0.000 2.686 3 T HA 0.563 4.913 4.350 0.000 0.000 0.289 3 T C -0.834 173.818 174.700 -0.079 0.000 1.783 3 T CA 0.182 62.259 62.100 -0.039 0.000 0.966 3 T CB 0.434 69.281 68.868 -0.036 0.000 2.034 3 T HN 0.806 nan 8.240 nan 0.000 0.436 4 G N 0.102 108.847 108.800 -0.092 0.000 2.726 4 G HA2 0.438 4.398 3.960 0.000 0.000 0.198 4 G HA3 0.438 4.398 3.960 0.000 0.000 0.198 4 G C 0.036 174.857 174.900 -0.132 0.000 1.195 4 G CA 0.572 45.595 45.100 -0.128 0.000 0.951 4 G HN 1.278 nan 8.290 nan 0.000 0.532 5 T N -0.271 114.174 114.554 -0.183 0.000 4.456 5 T HA 0.444 4.794 4.350 0.000 0.000 0.241 5 T C 1.052 175.659 174.700 -0.154 0.000 0.793 5 T CA 1.084 63.063 62.100 -0.202 0.000 0.924 5 T CB -1.161 67.515 68.868 -0.320 0.000 1.362 5 T HN 2.362 nan 8.240 nan 0.000 0.754 6 G N 1.041 109.778 108.800 -0.105 0.000 2.854 6 G HA2 -0.182 3.778 3.960 0.000 0.000 0.686 6 G HA3 -0.182 3.778 3.960 0.000 0.000 0.686 6 G C -0.599 174.263 174.900 -0.064 0.000 1.202 6 G CA -0.543 44.513 45.100 -0.074 0.000 0.878 6 G HN 0.843 nan 8.290 nan 0.000 0.583 7 E N 1.360 121.533 120.200 -0.045 0.000 2.152 7 E HA 0.547 4.898 4.350 0.000 0.000 0.285 7 E C 0.690 177.276 176.600 -0.022 0.000 1.043 7 E CA 0.239 56.620 56.400 -0.033 0.000 0.839 7 E CB 0.785 30.466 29.700 -0.032 0.000 1.069 7 E HN 0.681 nan 8.360 nan 0.000 0.399 8 S N 3.657 119.347 115.700 -0.016 0.000 4.163 8 S HA 0.248 4.718 4.470 0.000 0.000 0.246 8 S C 0.752 175.350 174.600 -0.004 0.000 1.069 8 S CA -0.386 57.812 58.200 -0.004 0.000 1.544 8 S CB 0.622 63.828 63.200 0.010 0.000 1.166 8 S HN 0.490 nan 8.310 nan 0.000 0.747 9 K N 0.003 120.408 120.400 0.009 0.000 2.486 9 K HA 0.274 4.595 4.320 0.000 0.000 0.194 9 K C -0.477 176.129 176.600 0.010 0.000 1.033 9 K CA 0.626 56.920 56.287 0.012 0.000 1.004 9 K CB -0.737 31.779 32.500 0.027 0.000 0.798 9 K HN 0.592 nan 8.250 nan 0.000 0.495 10 C N 0.964 120.265 119.300 0.002 0.000 3.756 10 C HA -0.044 4.417 4.460 0.000 0.000 0.306 10 C C -1.654 173.328 174.990 -0.012 0.000 1.131 10 C CA -0.562 58.453 59.018 -0.006 0.000 2.333 10 C CB -1.288 26.465 27.740 0.023 0.000 1.414 10 C HN 0.388 nan 8.230 nan 0.000 0.576 11 P HA 0.155 nan 4.420 nan 0.000 0.231 11 P C 0.212 177.429 177.300 -0.140 0.000 1.168 11 P CA 0.868 63.950 63.100 -0.030 0.000 0.779 11 P CB 0.404 32.090 31.700 -0.023 0.000 0.844 12 L N -0.709 120.359 121.223 -0.257 0.000 2.436 12 L HA 0.618 4.958 4.340 0.000 0.000 0.268 12 L C -1.096 175.691 176.870 -0.137 0.000 0.974 12 L CA -0.611 54.084 54.840 -0.242 0.000 0.826 12 L CB 2.185 43.917 42.059 -0.546 0.000 1.291 12 L HN -0.263 nan 8.230 nan 0.000 0.406 13 M N 4.560 124.105 119.600 -0.092 0.000 2.572 13 M HA 0.660 5.141 4.480 0.000 0.000 0.299 13 M C -1.893 174.326 176.300 -0.135 0.000 1.205 13 M CA -0.657 54.568 55.300 -0.124 0.000 0.876 13 M CB 2.419 34.976 32.600 -0.072 0.000 1.728 13 M HN 0.418 nan 8.290 nan 0.000 0.458 14 V N 2.963 122.766 119.914 -0.185 0.000 2.656 14 V HA 0.579 4.699 4.120 0.000 0.000 0.307 14 V C -0.850 175.137 176.094 -0.178 0.000 1.051 14 V CA -0.795 61.414 62.300 -0.152 0.000 0.893 14 V CB 2.375 34.114 31.823 -0.139 0.000 0.999 14 V HN 0.848 nan 8.190 nan 0.000 0.426 15 K N 2.974 123.294 120.400 -0.134 0.000 2.427 15 K HA 0.827 5.147 4.320 0.000 0.000 0.252 15 K C -2.018 174.514 176.600 -0.113 0.000 0.931 15 K CA -0.481 55.730 56.287 -0.126 0.000 0.793 15 K CB 2.323 34.768 32.500 -0.091 0.000 1.211 15 K HN 0.442 nan 8.250 nan 0.000 0.426 16 V N 5.570 125.405 119.914 -0.131 0.000 2.531 16 V HA 0.470 4.590 4.120 0.000 0.000 0.301 16 V C -0.658 175.345 176.094 -0.151 0.000 1.034 16 V CA -0.808 61.399 62.300 -0.155 0.000 0.865 16 V CB 1.454 33.142 31.823 -0.226 0.000 0.995 16 V HN 0.704 nan 8.190 nan 0.000 0.424 17 L N 3.035 124.192 121.223 -0.111 0.000 2.319 17 L HA 0.668 5.008 4.340 0.000 0.000 0.267 17 L C -0.699 176.133 176.870 -0.062 0.000 1.011 17 L CA -0.669 54.128 54.840 -0.072 0.000 0.818 17 L CB 2.226 44.275 42.059 -0.015 0.000 1.316 17 L HN 0.534 nan 8.230 nan 0.000 0.432 18 D N 0.900 121.295 120.400 -0.010 0.000 2.427 18 D HA 0.352 4.992 4.640 0.000 0.000 0.226 18 D C 0.400 176.809 176.300 0.182 0.000 1.076 18 D CA -0.329 53.734 54.000 0.106 0.000 0.849 18 D CB 2.133 43.001 40.800 0.114 0.000 1.052 18 D HN 0.602 nan 8.370 nan 0.000 0.515 19 A N 3.284 126.249 122.820 0.242 0.000 2.167 19 A HA 0.014 4.334 4.320 0.000 0.000 0.214 19 A C 1.895 179.592 177.584 0.188 0.000 1.151 19 A CA 0.503 52.653 52.037 0.189 0.000 0.735 19 A CB 0.163 19.265 19.000 0.170 0.000 0.802 19 A HN 0.479 nan 8.150 nan 0.000 0.467 20 V N -0.558 119.523 119.914 0.279 0.000 2.500 20 V HA -0.059 4.061 4.120 0.000 0.000 0.243 20 V C 2.302 178.512 176.094 0.194 0.000 1.039 20 V CA 1.642 64.084 62.300 0.236 0.000 1.053 20 V CB -0.470 31.562 31.823 0.349 0.000 0.695 20 V HN 0.515 nan 8.190 nan 0.000 0.463 21 R N -0.318 120.310 120.500 0.213 0.000 2.334 21 R HA 0.294 4.634 4.340 0.000 0.000 0.212 21 R C 1.327 177.691 176.300 0.106 0.000 0.897 21 R CA 0.637 56.824 56.100 0.145 0.000 1.056 21 R CB 0.660 31.051 30.300 0.152 0.000 1.046 21 R HN 0.526 nan 8.270 nan 0.000 0.513 22 G N 2.078 110.941 108.800 0.105 0.000 2.225 22 G HA2 -0.284 3.676 3.960 0.000 0.000 0.264 22 G HA3 -0.284 3.676 3.960 0.000 0.000 0.264 22 G C -0.104 174.832 174.900 0.060 0.000 1.060 22 G CA 0.540 45.684 45.100 0.074 0.000 0.833 22 G HN 0.442 nan 8.290 nan 0.000 0.498 23 S N -1.654 114.085 115.700 0.065 0.000 2.685 23 S HA 0.911 5.381 4.470 0.000 0.000 0.282 23 S C -3.166 171.448 174.600 0.024 0.000 1.159 23 S CA -1.539 56.688 58.200 0.046 0.000 0.833 23 S CB 3.100 66.336 63.200 0.060 0.000 1.151 23 S HN 0.112 nan 8.310 nan 0.000 0.485 24 P HA 0.428 nan 4.420 nan 0.000 0.274 24 P C -1.093 176.176 177.300 -0.052 0.000 1.231 24 P CA -0.300 62.781 63.100 -0.031 0.000 0.790 24 P CB 0.379 32.062 31.700 -0.028 0.000 0.951 25 A N 3.597 126.319 122.820 -0.163 0.000 2.316 25 A HA 0.436 4.756 4.320 0.000 0.000 0.311 25 A C 0.056 177.535 177.584 -0.175 0.000 1.339 25 A CA -0.395 51.444 52.037 -0.330 0.000 0.960 25 A CB -0.947 17.531 19.000 -0.870 0.000 1.152 25 A HN 0.436 nan 8.150 nan 0.000 0.547 26 I N 1.568 122.137 120.570 -0.002 0.000 2.488 26 I HA 0.230 4.400 4.170 0.000 0.000 0.299 26 I C 0.733 176.873 176.117 0.039 0.000 0.984 26 I CA -0.273 61.031 61.300 0.007 0.000 1.250 26 I CB 0.970 38.988 38.000 0.031 0.000 1.389 26 I HN 0.875 nan 8.210 nan 0.000 0.488 27 N N 1.464 120.163 118.700 -0.002 0.000 2.747 27 N HA -0.142 4.598 4.740 0.000 0.000 0.249 27 N C -0.943 174.573 175.510 0.009 0.000 1.107 27 N CA -0.009 53.042 53.050 0.003 0.000 0.707 27 N CB -0.691 37.808 38.487 0.020 0.000 1.054 27 N HN 0.200 nan 8.380 nan 0.000 0.555 28 V N 0.692 120.583 119.914 -0.038 0.000 2.465 28 V HA 0.616 4.736 4.120 0.000 0.000 0.279 28 V C 0.791 176.846 176.094 -0.064 0.000 1.045 28 V CA -0.449 61.816 62.300 -0.058 0.000 0.938 28 V CB 1.474 33.182 31.823 -0.192 0.000 0.986 28 V HN 0.301 nan 8.190 nan 0.000 0.467 29 A N 5.355 128.160 122.820 -0.026 0.000 2.401 29 A HA 0.652 4.972 4.320 0.000 0.000 0.259 29 A C -0.406 177.160 177.584 -0.031 0.000 1.103 29 A CA -0.222 51.794 52.037 -0.035 0.000 0.789 29 A CB 0.474 19.509 19.000 0.058 0.000 1.035 29 A HN 0.701 nan 8.150 nan 0.000 0.491 30 V N 4.358 124.194 119.914 -0.130 0.000 2.588 30 V HA 0.419 4.539 4.120 0.000 0.000 0.304 30 V C -0.440 175.506 176.094 -0.246 0.000 1.042 30 V CA -0.596 61.638 62.300 -0.111 0.000 0.877 30 V CB 1.629 33.376 31.823 -0.128 0.000 0.996 30 V HN 0.968 nan 8.190 nan 0.000 0.425 31 H N 2.398 121.392 119.070 -0.126 0.000 2.572 31 H HA 0.737 5.293 4.556 0.000 0.000 0.359 31 H C -1.204 173.922 175.328 -0.336 0.000 1.134 31 H CA -0.504 55.381 56.048 -0.271 0.000 1.187 31 H CB 2.698 32.286 29.762 -0.290 0.000 1.597 31 H HN 0.415 nan 8.280 nan 0.000 0.524 32 V N 3.408 123.107 119.914 -0.359 0.000 2.864 32 V HA 0.464 4.584 4.120 0.000 0.000 0.314 32 V C -0.850 175.064 176.094 -0.300 0.000 1.073 32 V CA -0.665 61.551 62.300 -0.139 0.000 0.956 32 V CB 1.876 33.770 31.823 0.119 0.000 1.023 32 V HN 0.519 nan 8.190 nan 0.000 0.435 33 F N 1.299 121.330 119.950 0.135 0.000 2.626 33 F HA 0.670 5.197 4.527 0.000 0.000 0.311 33 F C -0.084 175.776 175.800 0.100 0.000 1.088 33 F CA -0.761 57.331 58.000 0.154 0.000 0.949 33 F CB 2.065 41.080 39.000 0.025 0.000 1.322 33 F HN 0.269 nan 8.300 nan 0.000 0.461 34 R N 1.700 122.370 120.500 0.282 0.000 2.514 34 R HA 0.425 4.765 4.340 0.000 0.000 0.301 34 R C -0.891 175.471 176.300 0.103 0.000 0.962 34 R CA -0.911 55.114 56.100 -0.125 0.000 0.882 34 R CB 1.695 31.807 30.300 -0.313 0.000 1.143 34 R HN 0.731 nan 8.270 nan 0.000 0.452 35 K N 2.480 122.838 120.400 -0.069 0.000 2.322 35 K HA 0.306 4.627 4.320 0.000 0.000 0.283 35 K C -0.912 175.511 176.600 -0.295 0.000 1.042 35 K CA -0.166 55.901 56.287 -0.367 0.000 0.958 35 K CB 1.153 33.250 32.500 -0.672 0.000 0.984 35 K HN 0.633 nan 8.250 nan 0.000 0.473 36 A N 3.312 125.973 122.820 -0.265 0.000 2.295 36 A HA 0.521 4.841 4.320 0.000 0.000 0.318 36 A C 1.075 178.548 177.584 -0.185 0.000 1.134 36 A CA 0.033 51.965 52.037 -0.174 0.000 0.827 36 A CB 0.971 19.913 19.000 -0.097 0.000 1.136 36 A HN 0.965 nan 8.150 nan 0.000 0.493 37 A N 0.988 123.730 122.820 -0.131 0.000 1.971 37 A HA -0.235 4.086 4.320 0.000 0.000 0.222 37 A C 1.374 178.886 177.584 -0.120 0.000 1.182 37 A CA 2.367 54.335 52.037 -0.115 0.000 0.649 37 A CB -0.695 18.257 19.000 -0.080 0.000 0.818 37 A HN 0.913 nan 8.150 nan 0.000 0.458 38 D N -2.115 118.214 120.400 -0.118 0.000 2.336 38 D HA 0.039 4.679 4.640 0.000 0.000 0.229 38 D C -0.203 175.999 176.300 -0.163 0.000 1.061 38 D CA 0.688 54.619 54.000 -0.114 0.000 0.875 38 D CB -0.378 40.373 40.800 -0.083 0.000 0.904 38 D HN 0.356 nan 8.370 nan 0.000 0.525 39 D N -0.183 120.080 120.400 -0.228 0.000 3.076 39 D HA -0.146 4.494 4.640 0.000 0.000 0.218 39 D C -0.020 176.006 176.300 -0.456 0.000 1.156 39 D CA 1.449 55.243 54.000 -0.343 0.000 0.921 39 D CB -1.717 38.923 40.800 -0.267 0.000 1.113 39 D HN 0.596 nan 8.370 nan 0.000 0.418 40 T N -3.696 110.647 114.554 -0.352 0.000 2.923 40 T HA 0.613 4.963 4.350 0.000 0.000 0.281 40 T C 0.171 174.650 174.700 -0.368 0.000 0.995 40 T CA -0.781 61.109 62.100 -0.349 0.000 0.985 40 T CB 1.398 70.187 68.868 -0.133 0.000 1.114 40 T HN 0.149 nan 8.240 nan 0.000 0.548 41 W N 0.449 121.687 121.300 -0.104 0.000 2.417 41 W HA 0.548 5.208 4.660 0.000 0.000 0.317 41 W C 0.472 177.014 176.519 0.039 0.000 1.121 41 W CA -0.668 56.626 57.345 -0.084 0.000 1.208 41 W CB 0.988 30.279 29.460 -0.281 0.000 1.253 41 W HN 0.849 nan 8.180 nan 0.000 0.533 42 E N 4.254 124.704 120.200 0.417 0.000 2.195 42 E HA 0.416 4.766 4.350 0.000 0.000 0.271 42 E C -2.337 174.573 176.600 0.517 0.000 0.923 42 E CA -2.501 54.117 56.400 0.363 0.000 0.790 42 E CB 1.568 31.399 29.700 0.218 0.000 1.155 42 E HN -0.036 nan 8.360 nan 0.000 0.402 43 P HA 0.046 nan 4.420 nan 0.000 0.268 43 P C -1.004 176.426 177.300 0.217 0.000 1.205 43 P CA 0.260 63.491 63.100 0.218 0.000 0.771 43 P CB 0.418 32.203 31.700 0.143 0.000 0.858 44 F N 2.318 122.232 119.950 -0.060 0.000 2.421 44 F HA 0.592 5.120 4.527 0.000 0.000 0.270 44 F C -0.197 175.582 175.800 -0.035 0.000 0.894 44 F CA 0.464 58.473 58.000 0.015 0.000 1.128 44 F CB 0.297 39.370 39.000 0.122 0.000 1.011 44 F HN 0.387 nan 8.300 nan 0.000 0.788 45 A N -0.135 122.606 122.820 -0.133 0.000 2.599 45 A HA 0.746 5.066 4.320 0.000 0.000 0.290 45 A C -1.081 176.378 177.584 -0.208 0.000 1.101 45 A CA 0.097 52.001 52.037 -0.221 0.000 0.674 45 A CB 0.819 19.688 19.000 -0.218 0.000 1.277 45 A HN 0.660 nan 8.150 nan 0.000 0.419 46 S N -1.213 114.343 115.700 -0.241 0.000 2.636 46 S HA 0.961 5.431 4.470 0.000 0.000 0.266 46 S C -0.237 174.192 174.600 -0.285 0.000 1.147 46 S CA 0.028 58.012 58.200 -0.361 0.000 0.815 46 S CB 0.895 63.725 63.200 -0.616 0.000 1.119 46 S HN 2.763 nan 8.310 nan 0.000 0.470 47 G N 0.116 108.727 108.800 -0.315 0.000 2.315 47 G HA2 0.486 4.446 3.960 0.000 0.000 0.294 47 G HA3 0.486 4.446 3.960 0.000 0.000 0.294 47 G C -2.451 172.336 174.900 -0.188 0.000 1.300 47 G CA -0.876 44.101 45.100 -0.206 0.000 0.843 47 G HN 0.639 nan 8.290 nan 0.000 0.527 48 K N 0.735 121.059 120.400 -0.127 0.000 2.378 48 K HA 0.591 4.911 4.320 0.000 0.000 0.252 48 K C 0.232 176.777 176.600 -0.090 0.000 0.931 48 K CA -0.499 55.728 56.287 -0.099 0.000 0.794 48 K CB 1.973 34.432 32.500 -0.068 0.000 1.181 48 K HN 0.912 nan 8.250 nan 0.000 0.425 49 T N -0.711 113.785 114.554 -0.096 0.000 2.932 49 T HA 0.080 4.430 4.350 0.000 0.000 0.312 49 T C 0.896 175.559 174.700 -0.061 0.000 1.071 49 T CA -0.478 61.562 62.100 -0.099 0.000 1.128 49 T CB 0.714 69.508 68.868 -0.123 0.000 0.984 49 T HN 0.559 nan 8.240 nan 0.000 0.549 50 S N 1.595 117.268 115.700 -0.045 0.000 2.607 50 S HA 0.280 4.750 4.470 0.000 0.000 0.272 50 S C 1.211 175.803 174.600 -0.014 0.000 1.166 50 S CA -0.908 57.282 58.200 -0.015 0.000 1.021 50 S CB 0.369 63.579 63.200 0.016 0.000 1.113 50 S HN 0.756 nan 8.310 nan 0.000 0.531 51 E N 0.908 121.107 120.200 -0.001 0.000 2.209 51 E HA -0.118 4.232 4.350 0.000 0.000 0.196 51 E C 1.701 178.302 176.600 0.001 0.000 0.993 51 E CA 1.584 57.984 56.400 0.002 0.000 0.819 51 E CB -0.352 29.351 29.700 0.005 0.000 0.745 51 E HN 0.746 nan 8.360 nan 0.000 0.477 52 S N -1.163 114.540 115.700 0.004 0.000 2.572 52 S HA 0.313 4.783 4.470 0.000 0.000 0.228 52 S C 1.340 175.930 174.600 -0.018 0.000 0.963 52 S CA 0.320 58.522 58.200 0.004 0.000 0.939 52 S CB 0.596 63.811 63.200 0.026 0.000 0.804 52 S HN 0.269 nan 8.310 nan 0.000 0.480 53 G N 0.915 109.692 108.800 -0.038 0.000 2.168 53 G HA2 -0.251 3.709 3.960 0.000 0.000 0.257 53 G HA3 -0.251 3.709 3.960 0.000 0.000 0.257 53 G C -0.295 174.540 174.900 -0.108 0.000 0.997 53 G CA 0.401 45.453 45.100 -0.079 0.000 0.708 53 G HN 0.656 nan 8.290 nan 0.000 0.520 54 E N -0.990 119.145 120.200 -0.109 0.000 2.222 54 E HA 0.760 5.110 4.350 0.000 0.000 0.267 54 E C -0.408 175.998 176.600 -0.323 0.000 0.963 54 E CA -0.931 55.320 56.400 -0.249 0.000 0.837 54 E CB 2.330 31.855 29.700 -0.292 0.000 1.183 54 E HN 0.161 nan 8.360 nan 0.000 0.403 55 L N 2.583 123.514 121.223 -0.487 0.000 2.446 55 L HA 0.380 4.720 4.340 0.000 0.000 0.268 55 L C -1.538 175.066 176.870 -0.443 0.000 0.975 55 L CA -0.452 54.187 54.840 -0.334 0.000 0.848 55 L CB 0.796 42.726 42.059 -0.216 0.000 1.225 55 L HN 0.708 nan 8.230 nan 0.000 0.410 56 H N 2.047 121.073 119.070 -0.074 0.000 2.824 56 H HA 0.651 5.207 4.556 0.000 0.000 0.345 56 H C 0.699 175.979 175.328 -0.081 0.000 1.252 56 H CA -0.334 55.670 56.048 -0.074 0.000 1.246 56 H CB 1.396 31.122 29.762 -0.060 0.000 1.908 56 H HN 0.635 nan 8.280 nan 0.000 0.601 57 G N 0.091 108.930 108.800 0.064 0.000 2.273 57 G HA2 -0.271 3.689 3.960 0.000 0.000 0.280 57 G HA3 -0.271 3.689 3.960 0.000 0.000 0.280 57 G C 0.460 175.324 174.900 -0.061 0.000 1.047 57 G CA 0.741 45.835 45.100 -0.010 0.000 0.869 57 G HN 0.505 nan 8.290 nan 0.000 0.502 58 L N -1.420 119.753 121.223 -0.084 0.000 2.162 58 L HA 0.278 4.618 4.340 0.000 0.000 0.205 58 L C 1.662 178.439 176.870 -0.156 0.000 1.086 58 L CA 1.637 56.405 54.840 -0.120 0.000 0.778 58 L CB 0.237 42.230 42.059 -0.109 0.000 0.928 58 L HN 0.479 nan 8.230 nan 0.000 0.446 59 T N -1.925 112.550 114.554 -0.132 0.000 2.671 59 T HA 0.457 4.808 4.350 0.000 0.000 0.300 59 T C -0.988 173.677 174.700 -0.058 0.000 1.238 59 T CA -0.147 61.885 62.100 -0.115 0.000 1.020 59 T CB 1.763 70.628 68.868 -0.005 0.000 1.503 59 T HN 0.152 nan 8.240 nan 0.000 0.497 60 T N -1.159 113.404 114.554 0.015 0.000 2.887 60 T HA 0.549 4.899 4.350 0.000 0.000 0.292 60 T C 0.781 175.556 174.700 0.126 0.000 1.087 60 T CA -0.644 61.481 62.100 0.041 0.000 1.009 60 T CB 1.692 70.581 68.868 0.034 0.000 1.203 60 T HN 0.619 nan 8.240 nan 0.000 0.518 61 E N 0.010 120.283 120.200 0.123 0.000 2.160 61 E HA -0.157 4.193 4.350 0.000 0.000 0.195 61 E C 1.816 178.524 176.600 0.180 0.000 0.991 61 E CA 1.167 57.675 56.400 0.179 0.000 0.810 61 E CB 0.106 29.883 29.700 0.128 0.000 0.742 61 E HN 0.605 nan 8.360 nan 0.000 0.466 62 E N 0.476 120.756 120.200 0.134 0.000 2.072 62 E HA -0.197 4.154 4.350 0.000 0.000 0.191 62 E C 1.876 178.572 176.600 0.159 0.000 0.985 62 E CA 0.980 57.454 56.400 0.122 0.000 0.801 62 E CB -0.104 29.648 29.700 0.087 0.000 0.750 62 E HN 0.391 nan 8.360 nan 0.000 0.452 63 E N -0.022 120.297 120.200 0.199 0.000 2.152 63 E HA -0.085 4.265 4.350 0.000 0.000 0.192 63 E C 0.458 177.328 176.600 0.451 0.000 0.983 63 E CA 0.018 56.586 56.400 0.280 0.000 0.818 63 E CB -0.046 29.803 29.700 0.247 0.000 0.758 63 E HN 0.011 nan 8.360 nan 0.000 0.467 64 F N 2.620 122.717 119.950 0.244 0.000 2.677 64 F HA 0.046 4.573 4.527 0.000 0.000 0.358 64 F C 0.202 176.085 175.800 0.138 0.000 1.266 64 F CA -0.934 57.181 58.000 0.190 0.000 1.262 64 F CB -0.635 38.419 39.000 0.090 0.000 1.684 64 F HN -0.299 nan 8.300 nan 0.000 0.671 65 V N 0.123 120.095 119.914 0.097 0.000 3.262 65 V HA 0.423 4.543 4.120 0.000 0.000 0.313 65 V C 0.416 176.431 176.094 -0.132 0.000 1.070 65 V CA -1.300 60.984 62.300 -0.026 0.000 1.049 65 V CB 0.688 32.531 31.823 0.033 0.000 1.157 65 V HN 0.347 nan 8.190 nan 0.000 0.454 66 E N 0.722 120.856 120.200 -0.111 0.000 2.481 66 E HA 0.430 4.780 4.350 0.000 0.000 0.263 66 E C 0.348 176.879 176.600 -0.115 0.000 0.992 66 E CA 1.141 57.477 56.400 -0.107 0.000 0.938 66 E CB 0.292 29.954 29.700 -0.063 0.000 0.933 66 E HN 1.200 nan 8.360 nan 0.000 0.453 67 G N 1.732 110.452 108.800 -0.133 0.000 2.327 67 G HA2 0.214 4.175 3.960 0.000 0.000 0.291 67 G HA3 0.214 4.175 3.960 0.000 0.000 0.291 67 G C -1.421 173.300 174.900 -0.299 0.000 1.290 67 G CA -1.069 43.870 45.100 -0.268 0.000 0.857 67 G HN 0.390 nan 8.290 nan 0.000 0.520 68 I N 0.860 121.194 120.570 -0.393 0.000 2.354 68 I HA 0.488 4.658 4.170 0.000 0.000 0.292 68 I C -0.862 175.021 176.117 -0.390 0.000 0.989 68 I CA -0.644 60.495 61.300 -0.269 0.000 1.188 68 I CB 1.374 39.303 38.000 -0.118 0.000 1.342 68 I HN 0.412 nan 8.210 nan 0.000 0.457 69 Y N 4.841 124.895 120.300 -0.409 0.000 2.549 69 Y HA 0.541 5.091 4.550 0.000 0.000 0.339 69 Y C -0.030 175.681 175.900 -0.314 0.000 1.053 69 Y CA -0.840 57.029 58.100 -0.385 0.000 1.105 69 Y CB 1.837 39.878 38.460 -0.698 0.000 1.258 69 Y HN 0.372 nan 8.280 nan 0.000 0.478 70 K N 1.404 121.778 120.400 -0.043 0.000 2.471 70 K HA 0.676 4.996 4.320 0.000 0.000 0.252 70 K C -2.166 174.489 176.600 0.091 0.000 0.938 70 K CA -0.588 55.613 56.287 -0.143 0.000 0.796 70 K CB 1.423 33.429 32.500 -0.822 0.000 1.161 70 K HN 0.514 nan 8.250 nan 0.000 0.425 71 V N 3.961 123.956 119.914 0.136 0.000 2.347 71 V HA 0.284 4.405 4.120 0.000 0.000 0.280 71 V C -0.363 175.772 176.094 0.067 0.000 1.021 71 V CA -0.650 61.729 62.300 0.132 0.000 0.847 71 V CB 1.115 33.032 31.823 0.157 0.000 0.990 71 V HN 0.813 nan 8.190 nan 0.000 0.444 72 E N 5.470 125.717 120.200 0.078 0.000 2.158 72 E HA 0.575 4.925 4.350 0.000 0.000 0.271 72 E C -1.269 175.340 176.600 0.015 0.000 0.911 72 E CA -0.663 55.740 56.400 0.005 0.000 0.767 72 E CB 1.415 31.123 29.700 0.014 0.000 1.120 72 E HN 0.678 nan 8.360 nan 0.000 0.405 73 I N 3.833 124.390 120.570 -0.022 0.000 2.330 73 I HA 0.121 4.291 4.170 0.000 0.000 0.289 73 I C -0.203 175.917 176.117 0.004 0.000 1.001 73 I CA -0.805 60.474 61.300 -0.035 0.000 1.193 73 I CB 1.403 39.338 38.000 -0.108 0.000 1.345 73 I HN 0.528 nan 8.210 nan 0.000 0.461 74 D N 4.976 125.395 120.400 0.032 0.000 2.545 74 D HA -0.014 4.627 4.640 0.000 0.000 0.227 74 D C 1.486 177.816 176.300 0.051 0.000 1.150 74 D CA 0.003 54.045 54.000 0.070 0.000 1.046 74 D CB 0.559 41.412 40.800 0.088 0.000 1.098 74 D HN 0.681 nan 8.370 nan 0.000 0.502 75 T N -0.047 114.541 114.554 0.057 0.000 2.951 75 T HA -0.128 4.222 4.350 0.000 0.000 0.268 75 T C 1.770 176.589 174.700 0.199 0.000 1.073 75 T CA 0.664 62.807 62.100 0.071 0.000 1.134 75 T CB -0.023 68.901 68.868 0.094 0.000 0.884 75 T HN 0.271 nan 8.240 nan 0.000 0.479 76 K N 1.008 121.526 120.400 0.197 0.000 2.097 76 K HA -0.051 4.269 4.320 0.000 0.000 0.206 76 K C 2.472 179.173 176.600 0.167 0.000 1.049 76 K CA 1.382 57.797 56.287 0.212 0.000 0.933 76 K CB -0.282 32.296 32.500 0.130 0.000 0.717 76 K HN 0.333 nan 8.250 nan 0.000 0.442 77 S N -0.067 115.702 115.700 0.115 0.000 2.402 77 S HA -0.143 4.327 4.470 0.000 0.000 0.229 77 S C 1.483 176.114 174.600 0.051 0.000 1.021 77 S CA 0.932 59.177 58.200 0.076 0.000 0.974 77 S CB -0.355 62.883 63.200 0.062 0.000 0.800 77 S HN 0.430 nan 8.310 nan 0.000 0.484 78 Y N 0.739 120.979 120.300 -0.101 0.000 2.163 78 Y HA -0.161 4.389 4.550 0.000 0.000 0.288 78 Y C 1.742 177.497 175.900 -0.243 0.000 1.136 78 Y CA 1.351 59.302 58.100 -0.249 0.000 1.147 78 Y CB -0.423 37.771 38.460 -0.443 0.000 0.987 78 Y HN 0.282 nan 8.280 nan 0.000 0.509 79 W N 0.600 121.929 121.300 0.047 0.000 2.436 79 W HA -0.054 4.606 4.660 0.000 0.000 0.284 79 W C 2.361 178.837 176.519 -0.072 0.000 1.225 79 W CA 0.959 58.281 57.345 -0.038 0.000 1.271 79 W CB -0.146 29.361 29.460 0.079 0.000 1.114 79 W HN -0.123 nan 8.180 nan 0.000 0.559 80 K N 0.292 120.791 120.400 0.165 0.000 2.147 80 K HA -0.126 4.195 4.320 0.000 0.000 0.205 80 K C 2.197 178.807 176.600 0.018 0.000 1.049 80 K CA 1.386 57.725 56.287 0.087 0.000 0.936 80 K CB -0.420 32.122 32.500 0.070 0.000 0.722 80 K HN 0.096 nan 8.250 nan 0.000 0.446 81 A N 0.257 123.046 122.820 -0.053 0.000 2.067 81 A HA -0.089 4.231 4.320 0.000 0.000 0.219 81 A C 1.673 179.196 177.584 -0.103 0.000 1.158 81 A CA 1.157 53.139 52.037 -0.093 0.000 0.661 81 A CB -0.108 18.800 19.000 -0.154 0.000 0.801 81 A HN 0.123 nan 8.150 nan 0.000 0.452 82 L N -1.689 119.473 121.223 -0.103 0.000 2.585 82 L HA 0.298 4.638 4.340 0.000 0.000 0.226 82 L C 1.647 178.541 176.870 0.039 0.000 1.113 82 L CA 1.123 55.935 54.840 -0.047 0.000 0.876 82 L CB -0.068 41.982 42.059 -0.016 0.000 1.072 82 L HN 0.571 nan 8.230 nan 0.000 0.468 83 G N -0.061 108.768 108.800 0.049 0.000 2.132 83 G HA2 -0.261 3.699 3.960 0.000 0.000 0.234 83 G HA3 -0.261 3.699 3.960 0.000 0.000 0.234 83 G C 0.141 175.090 174.900 0.081 0.000 0.989 83 G CA 0.169 45.303 45.100 0.056 0.000 0.676 83 G HN 0.226 nan 8.290 nan 0.000 0.522 84 I N 0.862 121.511 120.570 0.131 0.000 2.460 84 I HA 0.578 4.748 4.170 0.000 0.000 0.298 84 I C 0.736 176.916 176.117 0.104 0.000 0.989 84 I CA -0.704 60.665 61.300 0.114 0.000 1.173 84 I CB 2.078 40.152 38.000 0.124 0.000 1.338 84 I HN 0.102 nan 8.210 nan 0.000 0.456 85 S N 7.000 122.737 115.700 0.061 0.000 2.439 85 S HA 0.517 4.988 4.470 0.000 0.000 0.282 85 S C -2.314 172.271 174.600 -0.026 0.000 1.170 85 S CA -1.108 57.121 58.200 0.047 0.000 1.054 85 S CB 0.233 63.471 63.200 0.063 0.000 0.956 85 S HN 0.371 nan 8.310 nan 0.000 0.490 86 P HA 0.332 nan 4.420 nan 0.000 0.285 86 P C 0.170 177.284 177.300 -0.310 0.000 1.285 86 P CA -0.750 62.234 63.100 -0.194 0.000 0.854 86 P CB 0.831 32.572 31.700 0.067 0.000 1.180 87 F N 0.559 120.087 119.950 -0.702 0.000 2.188 87 F HA 0.087 4.614 4.527 0.000 0.000 0.289 87 F C 0.959 176.475 175.800 -0.473 0.000 1.082 87 F CA 0.919 58.461 58.000 -0.763 0.000 1.282 87 F CB -0.649 37.668 39.000 -1.138 0.000 1.060 87 F HN 0.278 nan 8.300 nan 0.000 0.493 88 H N 0.578 119.596 119.070 -0.087 0.000 2.615 88 H HA 0.132 4.688 4.556 0.000 0.000 0.363 88 H C 1.239 176.466 175.328 -0.169 0.000 1.148 88 H CA 0.094 56.064 56.048 -0.131 0.000 1.401 88 H CB 0.568 30.396 29.762 0.110 0.000 1.461 88 H HN 0.104 nan 8.280 nan 0.000 0.588 89 E N 1.176 121.286 120.200 -0.149 0.000 2.112 89 E HA -0.049 4.301 4.350 0.000 0.000 0.190 89 E C 0.335 176.893 176.600 -0.070 0.000 0.979 89 E CA 1.071 57.369 56.400 -0.170 0.000 0.814 89 E CB 0.231 29.754 29.700 -0.295 0.000 0.762 89 E HN 0.766 nan 8.360 nan 0.000 0.460 90 H N -3.127 115.970 119.070 0.046 0.000 2.887 90 H HA 0.628 5.184 4.556 0.000 0.000 0.290 90 H C -1.389 173.860 175.328 -0.132 0.000 1.429 90 H CA -0.846 55.189 56.048 -0.021 0.000 1.137 90 H CB 0.879 30.624 29.762 -0.027 0.000 1.824 90 H HN -0.048 nan 8.280 nan 0.000 0.520 91 A N 0.942 123.739 122.820 -0.039 0.000 2.331 91 A HA 0.520 4.840 4.320 0.000 0.000 0.320 91 A C -0.548 177.001 177.584 -0.059 0.000 1.138 91 A CA -0.622 51.180 52.037 -0.393 0.000 0.790 91 A CB 1.362 19.707 19.000 -1.091 0.000 1.206 91 A HN 0.619 nan 8.150 nan 0.000 0.470 92 E N 0.618 120.853 120.200 0.058 0.000 2.256 92 E HA 0.629 4.980 4.350 0.000 0.000 0.267 92 E C -1.497 175.162 176.600 0.097 0.000 0.892 92 E CA -0.780 55.660 56.400 0.067 0.000 0.775 92 E CB 2.559 32.311 29.700 0.087 0.000 1.207 92 E HN 0.365 nan 8.360 nan 0.000 0.420 93 V N 2.635 122.609 119.914 0.100 0.000 2.569 93 V HA 0.293 4.414 4.120 0.000 0.000 0.301 93 V C -0.910 175.322 176.094 0.230 0.000 1.044 93 V CA -0.752 61.649 62.300 0.168 0.000 0.874 93 V CB 1.890 33.802 31.823 0.148 0.000 1.002 93 V HN 0.390 nan 8.190 nan 0.000 0.424 94 V N 6.629 126.687 119.914 0.240 0.000 2.409 94 V HA 0.717 4.837 4.120 0.000 0.000 0.291 94 V C -0.559 175.748 176.094 0.356 0.000 1.020 94 V CA -0.493 61.947 62.300 0.234 0.000 0.848 94 V CB 1.281 33.202 31.823 0.163 0.000 0.990 94 V HN 0.805 nan 8.190 nan 0.000 0.430 95 F N 1.387 121.412 119.950 0.125 0.000 2.685 95 F HA 0.844 5.371 4.527 0.000 0.000 0.315 95 F C -0.406 175.467 175.800 0.122 0.000 1.126 95 F CA -1.024 57.045 58.000 0.114 0.000 0.950 95 F CB 1.551 40.609 39.000 0.096 0.000 1.360 95 F HN 0.218 nan 8.300 nan 0.000 0.469 96 T N 1.564 116.226 114.554 0.181 0.000 2.824 96 T HA 0.732 5.082 4.350 0.000 0.000 0.280 96 T C -0.475 174.292 174.700 0.111 0.000 0.995 96 T CA -0.340 61.782 62.100 0.036 0.000 1.009 96 T CB 1.288 70.198 68.868 0.070 0.000 0.955 96 T HN 0.909 nan 8.240 nan 0.000 0.452 97 A N 3.961 126.750 122.820 -0.053 0.000 2.260 97 A HA 0.678 4.998 4.320 0.000 0.000 0.314 97 A C -0.130 177.438 177.584 -0.026 0.000 1.257 97 A CA -0.700 51.258 52.037 -0.132 0.000 0.871 97 A CB 0.062 18.687 19.000 -0.624 0.000 1.166 97 A HN 0.875 nan 8.150 nan 0.000 0.522 98 N N 1.475 120.247 118.700 0.120 0.000 2.269 98 N HA 0.386 5.126 4.740 0.000 0.000 0.304 98 N C -0.386 175.189 175.510 0.109 0.000 1.072 98 N CA -0.637 52.468 53.050 0.091 0.000 0.802 98 N CB 1.942 40.493 38.487 0.107 0.000 1.348 98 N HN 0.563 nan 8.380 nan 0.000 0.484 99 D N -0.080 120.355 120.400 0.059 0.000 2.097 99 D HA -0.118 4.522 4.640 0.000 0.000 0.197 99 D C 1.368 177.703 176.300 0.058 0.000 0.984 99 D CA 1.283 55.318 54.000 0.059 0.000 0.826 99 D CB -0.070 40.752 40.800 0.036 0.000 0.973 99 D HN 0.476 nan 8.370 nan 0.000 0.460 100 S N 0.653 116.381 115.700 0.048 0.000 2.414 100 S HA -0.198 4.273 4.470 0.000 0.000 0.238 100 S C 1.665 176.288 174.600 0.037 0.000 1.055 100 S CA 1.396 59.619 58.200 0.038 0.000 1.174 100 S CB -1.419 61.803 63.200 0.038 0.000 1.087 100 S HN 0.399 nan 8.310 nan 0.000 0.428 101 G N 3.554 112.382 108.800 0.046 0.000 2.379 101 G HA2 0.319 4.280 3.960 0.000 0.000 0.287 101 G HA3 0.319 4.280 3.960 0.000 0.000 0.287 101 G C -2.485 172.418 174.900 0.005 0.000 1.422 101 G CA -0.632 44.484 45.100 0.026 0.000 1.081 101 G HN 0.325 nan 8.290 nan 0.000 0.569 102 P HA 0.334 nan 4.420 nan 0.000 0.274 102 P C 0.076 177.317 177.300 -0.099 0.000 1.256 102 P CA -0.297 62.747 63.100 -0.092 0.000 0.795 102 P CB 0.842 32.459 31.700 -0.138 0.000 1.038 103 R N -0.855 119.612 120.500 -0.055 0.000 2.167 103 R HA 0.196 4.536 4.340 0.000 0.000 0.201 103 R C 0.939 177.291 176.300 0.087 0.000 1.024 103 R CA 0.262 56.402 56.100 0.066 0.000 1.053 103 R CB -0.178 30.190 30.300 0.113 0.000 0.987 103 R HN 0.207 nan 8.270 nan 0.000 0.493 104 R N 1.059 121.534 120.500 -0.043 0.000 2.340 104 R HA 0.202 4.542 4.340 0.000 0.000 0.300 104 R C -1.213 175.012 176.300 -0.125 0.000 1.069 104 R CA -0.264 55.837 56.100 0.000 0.000 0.984 104 R CB 0.433 30.727 30.300 -0.009 0.000 1.003 104 R HN 0.073 nan 8.270 nan 0.000 0.459 105 Y N 0.872 121.179 120.300 0.012 0.000 2.331 105 Y HA 0.270 4.820 4.550 0.000 0.000 0.334 105 Y C 0.091 175.938 175.900 -0.089 0.000 0.960 105 Y CA -0.406 57.675 58.100 -0.032 0.000 1.130 105 Y CB 2.383 40.850 38.460 0.013 0.000 1.164 105 Y HN 0.378 nan 8.280 nan 0.000 0.458 106 T N 5.457 120.022 114.554 0.017 0.000 2.772 106 T HA 0.466 4.817 4.350 0.000 0.000 0.288 106 T C -0.594 174.071 174.700 -0.058 0.000 0.994 106 T CA -0.486 61.597 62.100 -0.028 0.000 0.951 106 T CB 0.386 69.234 68.868 -0.032 0.000 0.933 106 T HN 0.208 nan 8.240 nan 0.000 0.447 107 I N 3.525 124.045 120.570 -0.083 0.000 2.330 107 I HA 0.597 4.768 4.170 0.000 0.000 0.289 107 I C 0.430 176.503 176.117 -0.073 0.000 1.001 107 I CA -1.253 59.988 61.300 -0.100 0.000 1.193 107 I CB 0.493 38.426 38.000 -0.113 0.000 1.345 107 I HN 0.676 nan 8.210 nan 0.000 0.461 108 A N 5.444 128.233 122.820 -0.052 0.000 2.340 108 A HA 0.970 5.290 4.320 0.000 0.000 0.331 108 A C -0.519 177.053 177.584 -0.020 0.000 1.140 108 A CA -0.518 51.494 52.037 -0.042 0.000 0.801 108 A CB 1.533 20.514 19.000 -0.031 0.000 1.234 108 A HN 0.791 nan 8.150 nan 0.000 0.469 109 A N 0.904 123.708 122.820 -0.026 0.000 2.422 109 A HA 0.673 4.993 4.320 0.000 0.000 0.302 109 A C -1.475 176.115 177.584 0.010 0.000 1.041 109 A CA -0.404 51.637 52.037 0.005 0.000 0.708 109 A CB 1.279 20.258 19.000 -0.034 0.000 1.257 109 A HN 1.600 nan 8.150 nan 0.000 0.414 110 L N 3.241 124.504 121.223 0.067 0.000 2.319 110 L HA 0.667 5.007 4.340 0.000 0.000 0.281 110 L C -1.262 175.702 176.870 0.157 0.000 1.005 110 L CA -0.247 54.642 54.840 0.081 0.000 0.828 110 L CB 0.871 42.979 42.059 0.081 0.000 1.227 110 L HN 0.618 nan 8.230 nan 0.000 0.415 111 L N 3.965 125.297 121.223 0.182 0.000 2.325 111 L HA 0.704 5.045 4.340 0.000 0.000 0.278 111 L C 0.104 177.310 176.870 0.562 0.000 1.023 111 L CA -0.421 54.640 54.840 0.369 0.000 0.811 111 L CB 1.699 43.968 42.059 0.351 0.000 1.249 111 L HN 0.598 nan 8.230 nan 0.000 0.431 112 S N 1.431 117.410 115.700 0.465 0.000 2.632 112 S HA 0.461 4.931 4.470 0.000 0.000 0.289 112 S C -2.029 172.482 174.600 -0.149 0.000 1.115 112 S CA -0.972 57.340 58.200 0.187 0.000 0.889 112 S CB 2.377 65.644 63.200 0.113 0.000 1.116 112 S HN 0.372 nan 8.310 nan 0.000 0.486 113 P HA -0.034 nan 4.420 nan 0.000 0.216 113 P C 0.096 177.248 177.300 -0.246 0.000 1.150 113 P CA 1.359 64.001 63.100 -0.763 0.000 0.837 113 P CB 0.060 31.412 31.700 -0.580 0.000 0.786 114 Y N -1.976 118.283 120.300 -0.068 0.000 2.531 114 Y HA 0.438 4.988 4.550 0.000 0.000 0.249 114 Y C 0.797 176.776 175.900 0.133 0.000 1.168 114 Y CA -0.100 57.997 58.100 -0.005 0.000 1.226 114 Y CB 0.566 38.931 38.460 -0.158 0.000 1.177 114 Y HN -0.160 nan 8.280 nan 0.000 0.527 115 S N -0.052 115.835 115.700 0.312 0.000 2.547 115 S HA 0.637 5.107 4.470 0.000 0.000 0.270 115 S C -1.850 172.913 174.600 0.272 0.000 1.150 115 S CA -0.534 57.822 58.200 0.259 0.000 0.850 115 S CB 0.851 64.127 63.200 0.126 0.000 1.118 115 S HN 0.178 nan 8.310 nan 0.000 0.461 116 Y N 0.122 120.455 120.300 0.055 0.000 2.534 116 Y HA 0.841 5.391 4.550 0.000 0.000 0.345 116 Y C -0.676 175.228 175.900 0.007 0.000 1.031 116 Y CA -0.822 57.289 58.100 0.017 0.000 1.022 116 Y CB 1.290 39.725 38.460 -0.041 0.000 1.292 116 Y HN 0.569 nan 8.280 nan 0.000 0.459 117 S N 1.661 117.471 115.700 0.183 0.000 2.542 117 S HA 0.761 5.231 4.470 0.000 0.000 0.293 117 S C -1.329 173.364 174.600 0.156 0.000 1.089 117 S CA -0.273 57.974 58.200 0.079 0.000 0.961 117 S CB 1.874 65.106 63.200 0.053 0.000 1.062 117 S HN 1.060 nan 8.310 nan 0.000 0.483 118 T N 2.317 116.940 114.554 0.115 0.000 2.912 118 T HA 0.743 5.093 4.350 0.000 0.000 0.299 118 T C -1.279 173.448 174.700 0.046 0.000 1.052 118 T CA -0.199 61.961 62.100 0.100 0.000 0.996 118 T CB 1.550 70.504 68.868 0.144 0.000 1.070 118 T HN 0.673 nan 8.240 nan 0.000 0.465 119 T N 2.467 117.032 114.554 0.019 0.000 2.903 119 T HA 0.810 5.160 4.350 0.000 0.000 0.299 119 T C -1.100 173.585 174.700 -0.025 0.000 1.093 119 T CA -0.718 61.382 62.100 0.000 0.000 1.002 119 T CB 1.676 70.543 68.868 -0.002 0.000 1.127 119 T HN 0.908 nan 8.240 nan 0.000 0.488 120 A N 1.445 124.246 122.820 -0.031 0.000 2.355 120 A HA 0.806 5.126 4.320 0.000 0.000 0.317 120 A C -0.960 176.599 177.584 -0.042 0.000 1.094 120 A CA -0.664 51.341 52.037 -0.054 0.000 0.764 120 A CB 1.213 20.171 19.000 -0.069 0.000 1.230 120 A HN 0.656 nan 8.150 nan 0.000 0.448 121 V N 2.895 122.779 119.914 -0.050 0.000 2.378 121 V HA 0.426 4.546 4.120 0.000 0.000 0.288 121 V C -0.493 175.545 176.094 -0.093 0.000 1.016 121 V CA -0.462 61.805 62.300 -0.056 0.000 0.840 121 V CB 1.384 33.181 31.823 -0.044 0.000 0.994 121 V HN 0.638 nan 8.190 nan 0.000 0.431 122 V N 4.814 124.651 119.914 -0.128 0.000 2.357 122 V HA 0.676 4.796 4.120 0.000 0.000 0.284 122 V C 0.414 176.397 176.094 -0.186 0.000 1.018 122 V CA -0.238 61.912 62.300 -0.251 0.000 0.841 122 V CB 1.373 33.010 31.823 -0.311 0.000 0.991 122 V HN 1.014 nan 8.190 nan 0.000 0.437 123 T N 0.732 115.182 114.554 -0.172 0.000 2.724 123 T HA 0.479 4.829 4.350 0.000 0.000 0.274 123 T C 0.393 175.037 174.700 -0.094 0.000 0.984 123 T CA -0.610 61.426 62.100 -0.106 0.000 1.024 123 T CB 2.059 70.887 68.868 -0.066 0.000 1.320 123 T HN 0.266 nan 8.240 nan 0.000 0.555 124 N N 0.479 119.146 118.700 -0.055 0.000 2.510 124 N HA 0.322 5.062 4.740 0.000 0.000 0.186 124 N C -1.688 173.811 175.510 -0.019 0.000 1.051 124 N CA -0.065 52.966 53.050 -0.032 0.000 0.877 124 N CB -0.567 37.907 38.487 -0.023 0.000 1.183 124 N HN 0.555 nan 8.380 nan 0.000 0.443 125 P HA 0.264 nan 4.420 nan 0.000 0.333 125 P C -0.806 176.488 177.300 -0.011 0.000 1.315 125 P CA -0.124 62.968 63.100 -0.012 0.000 0.746 125 P CB 0.656 32.348 31.700 -0.013 0.000 1.575 126 K N 0.048 120.443 120.400 -0.008 0.000 2.095 126 K HA 0.346 4.666 4.320 0.000 0.000 0.252 126 K C -0.017 176.581 176.600 -0.004 0.000 0.977 126 K CA -0.653 55.632 56.287 -0.004 0.000 0.900 126 K CB 0.463 32.962 32.500 -0.001 0.000 1.060 126 K HN 0.447 nan 8.250 nan 0.000 0.449 127 E N 0.000 120.203 120.200 0.005 0.000 2.725 127 E HA 0.000 4.350 4.350 0.000 0.000 0.291 127 E CA 0.000 56.407 56.400 0.012 0.000 0.976 127 E CB 0.000 29.715 29.700 0.025 0.000 0.812 127 E HN 0.000 nan 8.360 nan 0.000 0.440