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 2gfb_1_K DATA FIRST_RESID 1 DATA SEQUENCE QIQMTQSPSS LSASLGERVS LTcRASQEIS GYLSWLQQKP DGTIKRLIYA DATA SEQUENCE ASTLDSGVPK RFSGSRSGSD YSLTISSLES EDFADYYcLQ YASSPYTFGG DATA SEQUENCE GTKLEILRGG AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNEC 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.996 176.000 -0.006 0.000 1.003 1 Q CA 0.000 55.794 55.803 -0.015 0.000 1.022 1 Q CB 0.000 28.726 28.738 -0.020 0.000 1.108 2 I N 1.667 122.234 120.570 -0.006 0.000 2.472 2 I HA 0.311 4.481 4.170 -0.000 0.000 0.290 2 I C 0.402 176.519 176.117 -0.000 0.000 1.016 2 I CA -0.746 60.550 61.300 -0.007 0.000 1.348 2 I CB 1.145 39.133 38.000 -0.020 0.000 1.417 2 I HN 0.061 nan 8.210 nan 0.000 0.521 3 Q N 6.035 125.838 119.800 0.006 0.000 2.257 3 Q HA 0.461 4.801 4.340 -0.000 0.000 0.255 3 Q C -0.765 175.244 176.000 0.014 0.000 0.920 3 Q CA -0.522 55.291 55.803 0.017 0.000 0.927 3 Q CB 2.082 30.834 28.738 0.024 0.000 1.229 3 Q HN 0.423 nan 8.270 nan 0.000 0.433 4 M N 2.239 121.851 119.600 0.020 0.000 2.101 4 M HA 0.295 4.775 4.480 -0.000 0.000 0.340 4 M C -0.458 175.868 176.300 0.043 0.000 1.057 4 M CA -0.374 54.933 55.300 0.011 0.000 0.984 4 M CB 1.020 33.613 32.600 -0.011 0.000 1.560 4 M HN 0.289 nan 8.290 nan 0.000 0.435 5 T N 3.384 117.968 114.554 0.051 0.000 2.743 5 T HA 0.406 4.756 4.350 -0.000 0.000 0.292 5 T C -0.077 174.677 174.700 0.089 0.000 0.972 5 T CA -0.467 61.673 62.100 0.068 0.000 0.967 5 T CB 1.245 70.151 68.868 0.063 0.000 0.926 5 T HN 0.571 nan 8.240 nan 0.000 0.459 6 Q N 2.637 122.496 119.800 0.099 0.000 2.282 6 Q HA 0.626 4.966 4.340 -0.000 0.000 0.260 6 Q C -0.803 175.267 176.000 0.117 0.000 0.964 6 Q CA -0.664 55.221 55.803 0.137 0.000 0.880 6 Q CB 0.971 29.799 28.738 0.149 0.000 1.286 6 Q HN 0.765 nan 8.270 nan 0.000 0.445 7 S N 3.411 119.191 115.700 0.133 0.000 2.546 7 S HA 0.719 5.189 4.470 -0.000 0.000 0.274 7 S C -2.861 171.790 174.600 0.084 0.000 1.121 7 S CA -1.284 56.971 58.200 0.091 0.000 0.887 7 S CB 2.041 65.285 63.200 0.074 0.000 1.094 7 S HN 0.549 nan 8.310 nan 0.000 0.474 8 P HA 0.383 nan 4.420 nan 0.000 0.278 8 P C 0.311 177.634 177.300 0.038 0.000 1.266 8 P CA -0.564 62.560 63.100 0.039 0.000 0.807 8 P CB 0.968 32.684 31.700 0.025 0.000 1.094 9 S N -0.549 115.169 115.700 0.030 0.000 2.406 9 S HA 0.010 4.480 4.470 -0.000 0.000 0.228 9 S C 1.018 175.628 174.600 0.015 0.000 1.020 9 S CA 0.863 59.075 58.200 0.020 0.000 0.965 9 S CB -0.341 62.871 63.200 0.020 0.000 0.798 9 S HN 0.780 nan 8.310 nan 0.000 0.488 10 S N 0.201 115.915 115.700 0.024 0.000 2.588 10 S HA 0.760 5.230 4.470 -0.000 0.000 0.269 10 S C -1.454 173.170 174.600 0.040 0.000 1.157 10 S CA -1.207 57.014 58.200 0.035 0.000 0.824 10 S CB 1.895 65.117 63.200 0.037 0.000 1.126 10 S HN 0.455 nan 8.310 nan 0.000 0.464 11 L N -2.163 119.095 121.223 0.057 0.000 2.672 11 L HA 0.881 5.221 4.340 -0.000 0.000 0.256 11 L C -1.246 175.675 176.870 0.085 0.000 0.946 11 L CA -0.642 54.231 54.840 0.056 0.000 0.889 11 L CB 1.553 43.632 42.059 0.032 0.000 1.441 11 L HN 0.614 nan 8.230 nan 0.000 0.418 12 S N 0.977 116.728 115.700 0.085 0.000 2.475 12 S HA 0.984 5.454 4.470 -0.000 0.000 0.298 12 S C -0.333 174.314 174.600 0.078 0.000 1.119 12 S CA -0.070 58.198 58.200 0.114 0.000 1.085 12 S CB 1.621 64.905 63.200 0.140 0.000 1.028 12 S HN 1.117 nan 8.310 nan 0.000 0.489 13 A N 2.002 124.866 122.820 0.072 0.000 2.515 13 A HA 0.781 5.101 4.320 -0.000 0.000 0.298 13 A C -0.391 177.209 177.584 0.027 0.000 1.059 13 A CA -0.768 51.290 52.037 0.035 0.000 0.698 13 A CB 1.299 20.306 19.000 0.011 0.000 1.289 13 A HN 0.628 nan 8.150 nan 0.000 0.404 14 S N 1.057 116.761 115.700 0.007 0.000 2.584 14 S HA 0.517 4.987 4.470 -0.000 0.000 0.273 14 S C 0.320 174.908 174.600 -0.020 0.000 1.311 14 S CA -0.551 57.643 58.200 -0.011 0.000 1.034 14 S CB 0.470 63.662 63.200 -0.014 0.000 0.939 14 S HN 0.550 nan 8.310 nan 0.000 0.513 15 L N 1.746 122.952 121.223 -0.028 0.000 2.499 15 L HA 0.315 4.655 4.340 -0.000 0.000 0.281 15 L C 1.643 178.492 176.870 -0.035 0.000 1.234 15 L CA 0.577 55.399 54.840 -0.029 0.000 0.839 15 L CB -0.405 41.635 42.059 -0.031 0.000 1.104 15 L HN 1.048 nan 8.230 nan 0.000 0.500 16 G N 0.757 109.531 108.800 -0.042 0.000 2.217 16 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.246 16 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.246 16 G C 0.245 175.114 174.900 -0.053 0.000 0.990 16 G CA -0.122 44.951 45.100 -0.046 0.000 0.627 16 G HN 0.633 nan 8.290 nan 0.000 0.522 17 E N 0.141 120.309 120.200 -0.053 0.000 2.345 17 E HA 0.494 4.844 4.350 -0.000 0.000 0.259 17 E C 0.453 177.003 176.600 -0.082 0.000 1.117 17 E CA -0.734 55.633 56.400 -0.056 0.000 0.913 17 E CB 0.932 30.606 29.700 -0.042 0.000 1.057 17 E HN 0.316 nan 8.360 nan 0.000 0.432 18 R N 1.066 121.516 120.500 -0.083 0.000 2.368 18 R HA 0.371 4.711 4.340 -0.000 0.000 0.302 18 R C -1.303 174.929 176.300 -0.113 0.000 1.002 18 R CA -0.380 55.655 56.100 -0.109 0.000 0.929 18 R CB 0.830 31.076 30.300 -0.090 0.000 1.073 18 R HN 0.213 nan 8.270 nan 0.000 0.464 19 V N 2.685 122.505 119.914 -0.156 0.000 2.735 19 V HA 0.426 4.546 4.120 -0.000 0.000 0.310 19 V C -0.888 175.093 176.094 -0.188 0.000 1.061 19 V CA -0.696 61.508 62.300 -0.160 0.000 0.913 19 V CB 2.337 34.045 31.823 -0.192 0.000 1.005 19 V HN 0.858 nan 8.190 nan 0.000 0.428 20 S N 5.321 120.929 115.700 -0.153 0.000 2.756 20 S HA 0.643 5.113 4.470 -0.000 0.000 0.303 20 S C -0.682 173.836 174.600 -0.136 0.000 1.135 20 S CA -0.530 57.576 58.200 -0.156 0.000 1.066 20 S CB 0.911 64.052 63.200 -0.098 0.000 1.008 20 S HN 0.511 nan 8.310 nan 0.000 0.482 21 L N 2.721 123.814 121.223 -0.218 0.000 2.325 21 L HA 0.659 4.999 4.340 -0.000 0.000 0.279 21 L C 0.107 176.990 176.870 0.022 0.000 1.054 21 L CA -0.462 54.303 54.840 -0.124 0.000 0.804 21 L CB 1.296 43.205 42.059 -0.251 0.000 1.200 21 L HN 0.477 nan 8.230 nan 0.000 0.436 22 T N 0.146 114.831 114.554 0.219 0.000 2.893 22 T HA 0.518 4.868 4.350 -0.000 0.000 0.291 22 T C -0.925 174.023 174.700 0.413 0.000 1.028 22 T CA -0.447 61.842 62.100 0.316 0.000 0.995 22 T CB 1.894 70.865 68.868 0.171 0.000 1.051 22 T HN 0.540 nan 8.240 nan 0.000 0.470 23 c N 1.887 120.740 118.600 0.422 0.000 2.686 23 c HA 0.732 5.301 4.570 -0.000 0.000 0.318 23 c C -0.422 173.808 174.090 0.235 0.000 1.160 23 c CA -0.804 55.668 56.329 0.239 0.000 1.396 23 c CB 1.414 43.929 42.510 0.009 0.000 1.924 23 c HN 0.925 nan 8.230 nan 0.000 0.471 24 R N 1.707 122.298 120.500 0.151 0.000 2.807 24 R HA 0.832 5.172 4.340 -0.000 0.000 0.276 24 R C -0.880 175.471 176.300 0.085 0.000 0.979 24 R CA -0.411 55.787 56.100 0.164 0.000 0.928 24 R CB 1.785 32.160 30.300 0.125 0.000 1.191 24 R HN 0.761 nan 8.270 nan 0.000 0.471 25 A N 0.439 123.315 122.820 0.094 0.000 2.337 25 A HA 0.337 4.657 4.320 -0.000 0.000 0.329 25 A C 0.869 178.475 177.584 0.037 0.000 1.146 25 A CA -0.589 51.465 52.037 0.028 0.000 0.800 25 A CB 1.353 20.346 19.000 -0.012 0.000 1.220 25 A HN 0.873 nan 8.150 nan 0.000 0.472 26 S N 0.814 116.525 115.700 0.018 0.000 2.474 26 S HA -0.010 4.460 4.470 -0.000 0.000 0.235 26 S C 0.566 175.174 174.600 0.014 0.000 0.997 26 S CA 1.191 59.402 58.200 0.018 0.000 0.949 26 S CB -0.468 62.740 63.200 0.013 0.000 0.766 26 S HN 1.029 nan 8.310 nan 0.000 0.517 27 Q N -1.077 118.728 119.800 0.009 0.000 2.522 27 Q HA 0.413 4.753 4.340 -0.000 0.000 0.285 27 Q C -1.567 174.433 176.000 0.001 0.000 0.982 27 Q CA -1.060 54.745 55.803 0.004 0.000 0.805 27 Q CB 0.510 29.245 28.738 -0.006 0.000 1.457 27 Q HN -0.029 nan 8.270 nan 0.000 0.394 28 E N 1.728 121.928 120.200 -0.001 0.000 2.608 28 E HA -0.026 4.324 4.350 -0.000 0.000 0.259 28 E C 0.336 176.910 176.600 -0.044 0.000 0.951 28 E CA 0.797 57.194 56.400 -0.005 0.000 0.945 28 E CB 0.465 30.154 29.700 -0.017 0.000 0.916 28 E HN 0.629 nan 8.360 nan 0.000 0.477 29 I N -0.647 119.893 120.570 -0.049 0.000 4.338 29 I HA 0.120 4.290 4.170 -0.000 0.000 0.329 29 I C 0.118 176.102 176.117 -0.222 0.000 1.378 29 I CA -0.459 60.755 61.300 -0.144 0.000 1.170 29 I CB 0.339 38.224 38.000 -0.192 0.000 1.206 29 I HN 0.210 nan 8.210 nan 0.000 0.432 30 S N 1.873 117.500 115.700 -0.121 0.000 3.581 30 S HA -0.178 4.292 4.470 -0.000 0.000 0.354 30 S C 1.382 175.929 174.600 -0.089 0.000 1.059 30 S CA 0.931 59.035 58.200 -0.161 0.000 1.060 30 S CB -2.104 60.872 63.200 -0.373 0.000 0.908 30 S HN 1.526 nan 8.310 nan 0.000 0.475 31 G N -0.678 108.205 108.800 0.139 0.000 2.184 31 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.264 31 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.264 31 G C -0.102 174.905 174.900 0.179 0.000 0.975 31 G CA 0.363 45.628 45.100 0.276 0.000 0.642 31 G HN 0.678 nan 8.290 nan 0.000 0.536 32 Y N 0.386 120.464 120.300 -0.370 0.000 2.603 32 Y HA 0.573 5.123 4.550 -0.000 0.000 0.341 32 Y C 0.678 176.034 175.900 -0.906 0.000 1.272 32 Y CA -1.023 56.504 58.100 -0.955 0.000 1.891 32 Y CB -0.030 37.731 38.460 -1.165 0.000 1.910 32 Y HN 0.229 nan 8.280 nan 0.000 0.432 33 L N 1.415 122.498 121.223 -0.233 0.000 2.436 33 L HA 0.567 4.907 4.340 -0.000 0.000 0.268 33 L C -0.690 176.209 176.870 0.048 0.000 0.974 33 L CA -0.191 54.527 54.840 -0.203 0.000 0.826 33 L CB 2.099 43.835 42.059 -0.538 0.000 1.291 33 L HN 0.162 nan 8.230 nan 0.000 0.406 34 S N 3.275 118.977 115.700 0.004 0.000 2.607 34 S HA 0.656 5.126 4.470 -0.000 0.000 0.303 34 S C -1.578 172.964 174.600 -0.097 0.000 1.086 34 S CA -0.383 57.850 58.200 0.054 0.000 0.995 34 S CB 1.698 64.924 63.200 0.043 0.000 1.084 34 S HN 0.585 nan 8.310 nan 0.000 0.507 35 W N 2.211 123.604 121.300 0.156 0.000 2.554 35 W HA 0.594 5.253 4.660 -0.000 0.000 0.324 35 W C -0.904 175.714 176.519 0.166 0.000 1.018 35 W CA -0.563 56.894 57.345 0.187 0.000 1.243 35 W CB 0.798 30.372 29.460 0.189 0.000 1.345 35 W HN 0.341 nan 8.180 nan 0.000 0.441 36 L N 2.695 124.173 121.223 0.426 0.000 2.322 36 L HA 0.678 5.018 4.340 -0.000 0.000 0.269 36 L C -0.228 176.776 176.870 0.223 0.000 1.012 36 L CA -1.416 53.580 54.840 0.261 0.000 0.815 36 L CB 1.601 43.780 42.059 0.201 0.000 1.295 36 L HN 0.383 nan 8.230 nan 0.000 0.438 37 Q N 0.925 120.735 119.800 0.017 0.000 2.310 37 Q HA 0.351 4.691 4.340 -0.000 0.000 0.270 37 Q C -1.171 174.726 176.000 -0.171 0.000 1.025 37 Q CA -0.721 54.937 55.803 -0.242 0.000 0.772 37 Q CB 2.269 30.727 28.738 -0.467 0.000 1.253 37 Q HN 0.618 nan 8.270 nan 0.000 0.450 38 Q N 3.380 123.099 119.800 -0.136 0.000 2.441 38 Q HA 0.218 4.558 4.340 -0.000 0.000 0.234 38 Q C -0.909 174.993 176.000 -0.164 0.000 1.078 38 Q CA -0.539 55.197 55.803 -0.112 0.000 0.907 38 Q CB 0.763 29.465 28.738 -0.059 0.000 1.269 38 Q HN 0.490 nan 8.270 nan 0.000 0.502 39 K N 4.109 124.417 120.400 -0.153 0.000 2.397 39 K HA 0.025 4.345 4.320 -0.000 0.000 0.265 39 K C -1.827 174.689 176.600 -0.140 0.000 0.982 39 K CA -1.123 55.074 56.287 -0.150 0.000 0.931 39 K CB 0.478 32.923 32.500 -0.091 0.000 0.943 39 K HN 0.375 nan 8.250 nan 0.000 0.501 40 P HA -0.154 nan 4.420 nan 0.000 0.220 40 P C -0.184 177.087 177.300 -0.048 0.000 1.144 40 P CA 1.259 64.296 63.100 -0.105 0.000 0.800 40 P CB 0.089 31.768 31.700 -0.036 0.000 0.772 41 D N -2.392 117.984 120.400 -0.040 0.000 2.340 41 D HA 0.085 4.725 4.640 -0.000 0.000 0.220 41 D C 1.490 177.767 176.300 -0.039 0.000 1.039 41 D CA 0.696 54.679 54.000 -0.029 0.000 0.866 41 D CB -0.671 40.116 40.800 -0.021 0.000 0.913 41 D HN 0.236 nan 8.370 nan 0.000 0.523 42 G N -0.453 108.314 108.800 -0.055 0.000 2.259 42 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.217 42 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.217 42 G C 0.489 175.346 174.900 -0.072 0.000 1.001 42 G CA 0.034 45.097 45.100 -0.062 0.000 0.627 42 G HN 0.404 nan 8.290 nan 0.000 0.501 43 T N 2.289 116.805 114.554 -0.063 0.000 2.778 43 T HA 0.376 4.726 4.350 -0.000 0.000 0.282 43 T C 0.741 175.395 174.700 -0.077 0.000 0.983 43 T CA 0.595 62.657 62.100 -0.063 0.000 1.193 43 T CB 0.536 69.373 68.868 -0.053 0.000 0.938 43 T HN 0.360 nan 8.240 nan 0.000 0.523 44 I N 3.935 124.461 120.570 -0.074 0.000 2.385 44 I HA 0.408 4.578 4.170 -0.000 0.000 0.294 44 I C 0.489 176.575 176.117 -0.051 0.000 0.988 44 I CA -0.408 60.848 61.300 -0.073 0.000 1.265 44 I CB 1.071 39.026 38.000 -0.075 0.000 1.388 44 I HN 0.353 nan 8.210 nan 0.000 0.480 45 K N 6.983 127.356 120.400 -0.044 0.000 2.615 45 K HA 0.326 4.646 4.320 -0.000 0.000 0.249 45 K C -0.915 175.674 176.600 -0.017 0.000 0.977 45 K CA -0.783 55.480 56.287 -0.040 0.000 0.833 45 K CB 1.797 34.262 32.500 -0.058 0.000 1.208 45 K HN 0.585 nan 8.250 nan 0.000 0.443 46 R N 3.899 124.393 120.500 -0.010 0.000 2.442 46 R HA 0.079 4.419 4.340 -0.000 0.000 0.291 46 R C 0.409 176.724 176.300 0.026 0.000 1.069 46 R CA -0.179 55.937 56.100 0.026 0.000 1.022 46 R CB 0.562 30.858 30.300 -0.007 0.000 0.976 46 R HN 0.485 nan 8.270 nan 0.000 0.443 47 L N 4.920 126.187 121.223 0.072 0.000 2.467 47 L HA 0.376 4.716 4.340 -0.000 0.000 0.213 47 L C 0.356 177.293 176.870 0.112 0.000 1.053 47 L CA 0.845 55.690 54.840 0.008 0.000 0.847 47 L CB 0.183 42.188 42.059 -0.090 0.000 1.075 47 L HN 0.595 nan 8.230 nan 0.000 0.479 48 I N -1.073 119.634 120.570 0.229 0.000 2.686 48 I HA 0.265 4.435 4.170 -0.000 0.000 0.295 48 I C -1.280 175.029 176.117 0.321 0.000 1.114 48 I CA -0.963 60.496 61.300 0.265 0.000 1.038 48 I CB 2.400 40.588 38.000 0.314 0.000 1.238 48 I HN -0.015 nan 8.210 nan 0.000 0.420 49 Y N 3.338 123.706 120.300 0.114 0.000 2.605 49 Y HA 0.785 5.335 4.550 -0.000 0.000 0.343 49 Y C 0.352 176.346 175.900 0.157 0.000 1.036 49 Y CA -1.655 56.500 58.100 0.091 0.000 1.065 49 Y CB 1.127 39.559 38.460 -0.047 0.000 1.288 49 Y HN 0.739 nan 8.280 nan 0.000 0.481 50 A N 0.852 123.841 122.820 0.280 0.000 2.687 50 A HA 0.094 4.414 4.320 -0.000 0.000 0.299 50 A C 1.622 179.291 177.584 0.141 0.000 1.497 50 A CA 1.943 54.091 52.037 0.185 0.000 0.751 50 A CB -2.200 16.834 19.000 0.057 0.000 1.048 50 A HN 2.760 nan 8.150 nan 0.000 0.464 51 A N -2.505 120.440 122.820 0.210 0.000 4.411 51 A HA -0.224 4.096 4.320 -0.000 0.000 0.252 51 A C 2.055 179.796 177.584 0.262 0.000 0.659 51 A CA 2.915 55.129 52.037 0.294 0.000 1.147 51 A CB -2.196 17.046 19.000 0.404 0.000 1.142 51 A HN 2.584 nan 8.150 nan 0.000 0.682 52 S N -3.380 112.392 115.700 0.120 0.000 2.874 52 S HA 0.387 4.857 4.470 -0.000 0.000 0.257 52 S C 0.061 174.642 174.600 -0.031 0.000 0.975 52 S CA 0.749 58.995 58.200 0.078 0.000 1.326 52 S CB -0.086 63.157 63.200 0.072 0.000 1.215 52 S HN 0.855 nan 8.310 nan 0.000 0.679 53 T N 3.646 118.083 114.554 -0.196 0.000 2.744 53 T HA 0.549 4.899 4.350 -0.000 0.000 0.291 53 T C -0.361 174.181 174.700 -0.263 0.000 0.957 53 T CA -0.316 61.569 62.100 -0.359 0.000 1.002 53 T CB 0.894 69.271 68.868 -0.818 0.000 0.919 53 T HN 0.145 nan 8.240 nan 0.000 0.468 54 L N 4.087 125.282 121.223 -0.046 0.000 2.416 54 L HA 0.173 4.513 4.340 -0.000 0.000 0.272 54 L C 0.948 177.933 176.870 0.190 0.000 1.161 54 L CA 0.357 55.242 54.840 0.075 0.000 0.845 54 L CB 0.247 42.351 42.059 0.075 0.000 1.119 54 L HN 0.601 nan 8.230 nan 0.000 0.464 55 D N 0.752 121.290 120.400 0.231 0.000 2.360 55 D HA 0.119 4.759 4.640 -0.000 0.000 0.242 55 D C 0.062 176.432 176.300 0.115 0.000 1.184 55 D CA 0.001 54.136 54.000 0.225 0.000 0.930 55 D CB 0.987 41.850 40.800 0.105 0.000 1.161 55 D HN 0.638 nan 8.370 nan 0.000 0.447 56 S N -0.812 114.934 115.700 0.077 0.000 2.573 56 S HA 0.334 4.804 4.470 -0.000 0.000 0.277 56 S C 1.327 175.945 174.600 0.030 0.000 1.346 56 S CA 0.039 58.269 58.200 0.049 0.000 1.034 56 S CB 1.276 64.494 63.200 0.029 0.000 0.879 56 S HN 0.797 nan 8.310 nan 0.000 0.528 57 G N 0.415 109.233 108.800 0.031 0.000 2.245 57 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.264 57 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.264 57 G C 0.139 175.055 174.900 0.027 0.000 0.985 57 G CA 0.120 45.234 45.100 0.025 0.000 0.625 57 G HN 1.234 nan 8.290 nan 0.000 0.536 58 V N 3.195 123.124 119.914 0.025 0.000 2.470 58 V HA 0.345 4.464 4.120 -0.000 0.000 0.276 58 V C -1.116 175.025 176.094 0.079 0.000 1.040 58 V CA -0.999 61.304 62.300 0.005 0.000 1.008 58 V CB 0.968 32.769 31.823 -0.037 0.000 0.990 58 V HN 0.186 nan 8.190 nan 0.000 0.477 59 P HA -0.029 nan 4.420 nan 0.000 0.264 59 P C 0.480 177.918 177.300 0.230 0.000 1.173 59 P CA 0.013 63.237 63.100 0.207 0.000 0.761 59 P CB 0.499 32.389 31.700 0.316 0.000 0.794 60 K N 2.462 122.944 120.400 0.137 0.000 2.515 60 K HA -0.127 4.193 4.320 -0.000 0.000 0.196 60 K C 1.653 178.303 176.600 0.083 0.000 1.038 60 K CA 0.864 57.212 56.287 0.103 0.000 0.967 60 K CB -0.216 32.318 32.500 0.058 0.000 0.780 60 K HN 0.397 nan 8.250 nan 0.000 0.483 61 R N -0.947 119.594 120.500 0.068 0.000 2.323 61 R HA 0.059 4.398 4.340 -0.000 0.000 0.198 61 R C -0.416 175.763 176.300 -0.202 0.000 0.988 61 R CA 0.205 56.255 56.100 -0.083 0.000 1.041 61 R CB -0.101 30.102 30.300 -0.162 0.000 0.926 61 R HN -0.080 nan 8.270 nan 0.000 0.476 62 F N 1.229 121.165 119.950 -0.023 0.000 2.458 62 F HA 0.447 4.974 4.527 -0.000 0.000 0.330 62 F C 0.195 175.971 175.800 -0.039 0.000 1.082 62 F CA -0.421 57.552 58.000 -0.045 0.000 0.995 62 F CB 2.056 41.050 39.000 -0.010 0.000 1.170 62 F HN 0.074 nan 8.300 nan 0.000 0.478 63 S N 0.346 116.116 115.700 0.115 0.000 2.552 63 S HA 0.802 5.272 4.470 -0.000 0.000 0.272 63 S C -0.862 173.753 174.600 0.026 0.000 1.150 63 S CA -0.996 57.240 58.200 0.060 0.000 0.849 63 S CB 1.338 64.549 63.200 0.019 0.000 1.113 63 S HN 0.959 nan 8.310 nan 0.000 0.458 64 G N 0.484 109.325 108.800 0.068 0.000 2.473 64 G HA2 0.778 4.738 3.960 -0.000 0.000 0.321 64 G HA3 0.778 4.738 3.960 -0.000 0.000 0.321 64 G C -0.784 174.179 174.900 0.106 0.000 1.200 64 G CA -0.765 44.406 45.100 0.119 0.000 0.963 64 G HN 1.459 nan 8.290 nan 0.000 0.483 65 S N 0.118 115.896 115.700 0.130 0.000 2.570 65 S HA 0.729 5.199 4.470 -0.000 0.000 0.270 65 S C -1.091 173.536 174.600 0.046 0.000 1.149 65 S CA -1.064 57.177 58.200 0.068 0.000 0.837 65 S CB 2.545 65.759 63.200 0.023 0.000 1.124 65 S HN 0.653 nan 8.310 nan 0.000 0.465 66 R N 0.809 121.272 120.500 -0.062 0.000 2.439 66 R HA 0.583 4.923 4.340 -0.000 0.000 0.310 66 R C -1.417 174.763 176.300 -0.200 0.000 0.955 66 R CA -0.371 55.565 56.100 -0.273 0.000 0.853 66 R CB 1.821 31.897 30.300 -0.374 0.000 1.171 66 R HN 0.782 nan 8.270 nan 0.000 0.449 67 S N 2.323 117.903 115.700 -0.201 0.000 2.406 67 S HA 0.386 4.856 4.470 -0.000 0.000 0.224 67 S C 0.527 175.048 174.600 -0.131 0.000 1.426 67 S CA 0.088 58.217 58.200 -0.118 0.000 1.179 67 S CB 1.258 64.422 63.200 -0.061 0.000 1.042 67 S HN 1.015 nan 8.310 nan 0.000 0.479 68 G N 3.482 112.197 108.800 -0.142 0.000 2.602 68 G HA2 -0.401 3.559 3.960 -0.000 0.000 0.310 68 G HA3 -0.401 3.559 3.960 -0.000 0.000 0.310 68 G C 1.384 176.204 174.900 -0.133 0.000 1.183 68 G CA 0.833 45.869 45.100 -0.106 0.000 0.979 68 G HN 1.154 nan 8.290 nan 0.000 0.545 69 S N 0.585 116.253 115.700 -0.053 0.000 2.406 69 S HA 0.136 4.606 4.470 -0.000 0.000 0.228 69 S C 0.685 175.316 174.600 0.051 0.000 1.020 69 S CA 1.580 59.791 58.200 0.020 0.000 0.965 69 S CB -0.076 63.153 63.200 0.048 0.000 0.798 69 S HN 0.616 nan 8.310 nan 0.000 0.488 70 D N 1.398 121.793 120.400 -0.009 0.000 2.390 70 D HA 0.396 5.035 4.640 -0.000 0.000 0.249 70 D C -1.178 175.099 176.300 -0.037 0.000 1.144 70 D CA 0.300 54.333 54.000 0.055 0.000 0.880 70 D CB 0.269 41.093 40.800 0.038 0.000 1.182 70 D HN 0.343 nan 8.370 nan 0.000 0.451 71 Y N 0.594 120.985 120.300 0.153 0.000 2.331 71 Y HA 0.383 4.933 4.550 -0.000 0.000 0.334 71 Y C 0.059 176.183 175.900 0.374 0.000 0.960 71 Y CA -0.634 57.603 58.100 0.229 0.000 1.130 71 Y CB 1.700 40.277 38.460 0.194 0.000 1.164 71 Y HN 0.124 nan 8.280 nan 0.000 0.458 72 S N 4.035 119.977 115.700 0.405 0.000 2.502 72 S HA 0.513 4.983 4.470 -0.000 0.000 0.304 72 S C -1.407 173.186 174.600 -0.011 0.000 1.097 72 S CA -0.626 57.704 58.200 0.216 0.000 1.045 72 S CB 1.292 64.536 63.200 0.073 0.000 1.019 72 S HN 0.520 nan 8.310 nan 0.000 0.481 73 L N 3.693 124.645 121.223 -0.452 0.000 2.282 73 L HA 0.649 4.989 4.340 -0.000 0.000 0.288 73 L C -0.519 176.104 176.870 -0.412 0.000 1.033 73 L CA 0.386 54.791 54.840 -0.726 0.000 0.807 73 L CB 1.187 42.295 42.059 -1.586 0.000 1.209 73 L HN 0.583 nan 8.230 nan 0.000 0.423 74 T N 6.601 120.997 114.554 -0.262 0.000 2.792 74 T HA 0.570 4.920 4.350 -0.000 0.000 0.280 74 T C -0.147 174.392 174.700 -0.268 0.000 0.990 74 T CA -0.114 61.853 62.100 -0.222 0.000 0.960 74 T CB 0.764 69.546 68.868 -0.143 0.000 0.939 74 T HN 0.436 nan 8.240 nan 0.000 0.439 75 I N 3.484 123.850 120.570 -0.340 0.000 2.328 75 I HA 0.275 4.445 4.170 -0.000 0.000 0.287 75 I C 0.553 176.473 176.117 -0.328 0.000 1.012 75 I CA -0.703 60.298 61.300 -0.498 0.000 1.195 75 I CB 1.277 38.926 38.000 -0.585 0.000 1.350 75 I HN 0.619 nan 8.210 nan 0.000 0.464 76 S N 4.313 119.843 115.700 -0.283 0.000 2.411 76 S HA 0.406 4.876 4.470 -0.000 0.000 0.294 76 S C 0.152 174.643 174.600 -0.181 0.000 1.115 76 S CA -0.501 57.589 58.200 -0.183 0.000 1.071 76 S CB 1.138 64.258 63.200 -0.134 0.000 0.967 76 S HN 0.819 nan 8.310 nan 0.000 0.488 77 S N 3.275 118.886 115.700 -0.148 0.000 3.576 77 S HA -0.154 4.316 4.470 -0.000 0.000 0.658 77 S C -0.198 174.318 174.600 -0.140 0.000 0.560 77 S CA -0.544 57.585 58.200 -0.120 0.000 1.438 77 S CB -1.482 61.663 63.200 -0.091 0.000 0.937 77 S HN 0.911 nan 8.310 nan 0.000 0.998 78 L N 4.484 125.638 121.223 -0.115 0.000 2.455 78 L HA 0.293 4.633 4.340 -0.000 0.000 0.272 78 L C 0.792 177.636 176.870 -0.042 0.000 1.174 78 L CA 0.090 54.876 54.840 -0.089 0.000 0.869 78 L CB 0.430 42.459 42.059 -0.050 0.000 1.130 78 L HN 0.640 nan 8.230 nan 0.000 0.474 79 E N 1.451 121.645 120.200 -0.011 0.000 2.222 79 E HA 0.199 4.549 4.350 -0.000 0.000 0.267 79 E C 0.783 177.418 176.600 0.059 0.000 0.963 79 E CA -0.245 56.167 56.400 0.021 0.000 0.837 79 E CB 1.773 31.497 29.700 0.041 0.000 1.183 79 E HN 0.616 nan 8.360 nan 0.000 0.403 80 S N 0.660 116.387 115.700 0.044 0.000 2.419 80 S HA -0.215 4.255 4.470 -0.000 0.000 0.233 80 S C 1.342 176.010 174.600 0.113 0.000 1.016 80 S CA 1.422 59.652 58.200 0.050 0.000 0.974 80 S CB -0.341 62.861 63.200 0.004 0.000 0.786 80 S HN 0.649 nan 8.310 nan 0.000 0.492 81 E N 1.435 121.704 120.200 0.116 0.000 2.418 81 E HA -0.096 4.254 4.350 -0.000 0.000 0.197 81 E C 0.398 177.120 176.600 0.204 0.000 1.026 81 E CA 0.881 57.366 56.400 0.143 0.000 0.862 81 E CB -0.285 29.484 29.700 0.115 0.000 0.799 81 E HN 0.382 nan 8.360 nan 0.000 0.518 82 D N 0.703 121.252 120.400 0.248 0.000 2.340 82 D HA -0.016 4.624 4.640 -0.000 0.000 0.220 82 D C -0.324 176.200 176.300 0.373 0.000 1.039 82 D CA -0.004 54.211 54.000 0.358 0.000 0.866 82 D CB -0.239 40.774 40.800 0.355 0.000 0.913 82 D HN 0.175 nan 8.370 nan 0.000 0.523 83 F N 2.264 122.298 119.950 0.141 0.000 2.518 83 F HA 0.306 4.833 4.527 -0.000 0.000 0.375 83 F C 0.210 176.051 175.800 0.070 0.000 1.097 83 F CA -0.606 57.458 58.000 0.107 0.000 1.108 83 F CB -0.182 38.847 39.000 0.049 0.000 1.078 83 F HN -0.039 nan 8.300 nan 0.000 0.564 84 A N 4.346 126.976 122.820 -0.317 0.000 2.573 84 A HA 0.525 4.845 4.320 -0.000 0.000 0.310 84 A C -1.696 175.684 177.584 -0.341 0.000 1.142 84 A CA -0.911 50.839 52.037 -0.480 0.000 0.620 84 A CB 0.571 19.297 19.000 -0.455 0.000 1.382 84 A HN 0.416 nan 8.150 nan 0.000 0.545 85 D N -0.463 119.731 120.400 -0.343 0.000 2.248 85 D HA 0.689 5.329 4.640 -0.000 0.000 0.246 85 D C -1.653 174.464 176.300 -0.304 0.000 1.027 85 D CA 0.504 54.392 54.000 -0.186 0.000 0.853 85 D CB 1.127 41.895 40.800 -0.053 0.000 1.243 85 D HN 0.320 nan 8.370 nan 0.000 0.462 86 Y N 0.961 121.199 120.300 -0.104 0.000 2.446 86 Y HA 0.521 5.071 4.550 -0.000 0.000 0.345 86 Y C -0.604 175.258 175.900 -0.064 0.000 0.984 86 Y CA -0.733 57.412 58.100 0.075 0.000 1.058 86 Y CB 1.348 39.890 38.460 0.137 0.000 1.220 86 Y HN 0.258 nan 8.280 nan 0.000 0.455 87 Y N 0.539 121.063 120.300 0.374 0.000 2.581 87 Y HA 0.609 5.159 4.550 -0.000 0.000 0.345 87 Y C -0.269 175.794 175.900 0.271 0.000 1.036 87 Y CA -1.680 56.587 58.100 0.278 0.000 1.042 87 Y CB 1.611 40.121 38.460 0.083 0.000 1.289 87 Y HN 0.779 nan 8.280 nan 0.000 0.471 88 c N 1.622 120.288 118.600 0.110 0.000 2.529 88 c HA 0.940 5.510 4.570 -0.000 0.000 0.329 88 c C -1.119 172.907 174.090 -0.106 0.000 1.194 88 c CA -0.945 55.112 56.329 -0.453 0.000 1.779 88 c CB 0.821 42.553 42.510 -1.298 0.000 2.322 88 c HN 0.828 nan 8.230 nan 0.000 0.500 89 L N 2.679 123.774 121.223 -0.214 0.000 2.401 89 L HA 0.683 5.023 4.340 -0.000 0.000 0.266 89 L C -0.628 176.110 176.870 -0.220 0.000 0.991 89 L CA -0.138 54.558 54.840 -0.241 0.000 0.818 89 L CB 2.169 44.002 42.059 -0.375 0.000 1.321 89 L HN 0.985 nan 8.230 nan 0.000 0.413 90 Q N 3.002 122.682 119.800 -0.199 0.000 2.307 90 Q HA 0.451 4.791 4.340 -0.000 0.000 0.262 90 Q C -1.300 174.657 176.000 -0.072 0.000 0.961 90 Q CA -0.115 55.587 55.803 -0.168 0.000 0.882 90 Q CB 1.199 29.845 28.738 -0.153 0.000 1.264 90 Q HN 0.613 nan 8.270 nan 0.000 0.446 91 Y N 0.700 120.873 120.300 -0.211 0.000 2.699 91 Y HA 0.790 5.340 4.550 -0.000 0.000 0.282 91 Y C 0.536 176.463 175.900 0.045 0.000 1.058 91 Y CA -0.457 57.414 58.100 -0.382 0.000 1.194 91 Y CB 0.035 38.088 38.460 -0.679 0.000 1.193 91 Y HN 0.663 nan 8.280 nan 0.000 0.562 92 A N 0.056 122.894 122.820 0.030 0.000 1.924 92 A HA 0.193 4.513 4.320 -0.000 0.000 0.211 92 A C 1.033 178.704 177.584 0.146 0.000 1.198 92 A CA 0.776 52.852 52.037 0.065 0.000 0.657 92 A CB -0.298 18.636 19.000 -0.110 0.000 0.852 92 A HN 0.358 nan 8.150 nan 0.000 0.454 93 S N -0.901 114.891 115.700 0.153 0.000 2.472 93 S HA 0.413 4.883 4.470 -0.000 0.000 0.303 93 S C 1.098 175.725 174.600 0.046 0.000 1.099 93 S CA 0.082 58.335 58.200 0.088 0.000 1.077 93 S CB 1.331 64.543 63.200 0.020 0.000 1.031 93 S HN 0.374 nan 8.310 nan 0.000 0.487 94 S N 3.423 119.090 115.700 -0.055 0.000 2.448 94 S HA -0.119 4.351 4.470 -0.000 0.000 0.250 94 S C -1.897 172.420 174.600 -0.471 0.000 1.088 94 S CA 1.432 59.492 58.200 -0.233 0.000 1.058 94 S CB -1.155 61.967 63.200 -0.130 0.000 0.873 94 S HN 0.701 nan 8.310 nan 0.000 0.473 95 P HA 0.407 nan 4.420 nan 0.000 0.235 95 P C -1.032 176.160 177.300 -0.179 0.000 1.706 95 P CA -0.618 62.314 63.100 -0.280 0.000 1.212 95 P CB 0.293 31.913 31.700 -0.132 0.000 1.520 96 Y N 0.895 121.154 120.300 -0.068 0.000 2.497 96 Y HA 0.403 4.953 4.550 -0.000 0.000 0.334 96 Y C 1.530 177.336 175.900 -0.155 0.000 1.199 96 Y CA -0.291 57.736 58.100 -0.122 0.000 1.425 96 Y CB 0.027 38.384 38.460 -0.171 0.000 1.291 96 Y HN 0.228 nan 8.280 nan 0.000 0.562 97 T N 0.058 114.610 114.554 -0.003 0.000 2.893 97 T HA 0.717 5.067 4.350 -0.000 0.000 0.293 97 T C -0.913 173.734 174.700 -0.088 0.000 1.027 97 T CA -0.894 61.190 62.100 -0.026 0.000 0.988 97 T CB 1.107 69.988 68.868 0.021 0.000 1.043 97 T HN 0.218 nan 8.240 nan 0.000 0.461 98 F N 0.833 120.804 119.950 0.034 0.000 2.408 98 F HA 0.706 5.232 4.527 -0.000 0.000 0.325 98 F C 1.377 177.212 175.800 0.058 0.000 1.082 98 F CA -0.218 57.804 58.000 0.037 0.000 1.032 98 F CB 1.200 40.231 39.000 0.051 0.000 1.259 98 F HN 0.986 nan 8.300 nan 0.000 0.503 99 G N -0.168 108.824 108.800 0.320 0.000 2.580 99 G HA2 0.386 4.346 3.960 -0.000 0.000 0.278 99 G HA3 0.386 4.346 3.960 -0.000 0.000 0.278 99 G C 0.965 176.015 174.900 0.250 0.000 1.212 99 G CA -0.290 44.928 45.100 0.197 0.000 0.939 99 G HN 0.910 nan 8.290 nan 0.000 0.513 100 G N -1.234 107.660 108.800 0.157 0.000 2.498 100 G HA2 0.419 4.379 3.960 -0.000 0.000 0.219 100 G HA3 0.419 4.379 3.960 -0.000 0.000 0.219 100 G C 1.082 176.020 174.900 0.064 0.000 1.119 100 G CA 1.055 46.234 45.100 0.132 0.000 0.766 100 G HN 2.020 nan 8.290 nan 0.000 0.552 101 G N -2.195 106.575 108.800 -0.049 0.000 2.712 101 G HA2 0.180 4.140 3.960 -0.000 0.000 0.683 101 G HA3 0.180 4.140 3.960 -0.000 0.000 0.683 101 G C -0.575 174.183 174.900 -0.237 0.000 1.320 101 G CA -0.316 44.484 45.100 -0.498 0.000 0.847 101 G HN 0.777 nan 8.290 nan 0.000 0.553 102 T N 1.258 115.657 114.554 -0.258 0.000 3.050 102 T HA 0.510 4.860 4.350 -0.000 0.000 0.310 102 T C -0.352 174.328 174.700 -0.034 0.000 0.978 102 T CA -0.702 61.363 62.100 -0.057 0.000 1.013 102 T CB 1.443 70.339 68.868 0.046 0.000 1.000 102 T HN 0.583 nan 8.240 nan 0.000 0.447 103 K N 2.762 123.153 120.400 -0.015 0.000 2.310 103 K HA 0.408 4.728 4.320 -0.000 0.000 0.290 103 K C -0.426 176.224 176.600 0.083 0.000 1.077 103 K CA -0.359 55.940 56.287 0.020 0.000 0.922 103 K CB 0.396 32.914 32.500 0.029 0.000 1.057 103 K HN 0.521 nan 8.250 nan 0.000 0.479 104 L N 2.455 123.752 121.223 0.124 0.000 2.264 104 L HA 0.303 4.643 4.340 -0.000 0.000 0.289 104 L C -0.312 176.730 176.870 0.285 0.000 1.044 104 L CA -0.256 54.697 54.840 0.187 0.000 0.807 104 L CB 0.805 43.009 42.059 0.242 0.000 1.192 104 L HN 0.572 nan 8.230 nan 0.000 0.425 105 E N 5.802 126.161 120.200 0.265 0.000 2.166 105 E HA 0.303 4.653 4.350 -0.000 0.000 0.275 105 E C -0.978 175.765 176.600 0.238 0.000 0.941 105 E CA -0.732 55.858 56.400 0.317 0.000 0.784 105 E CB 1.682 31.555 29.700 0.287 0.000 1.115 105 E HN 0.637 nan 8.360 nan 0.000 0.399 106 I N 5.234 125.902 120.570 0.164 0.000 2.322 106 I HA 0.014 4.184 4.170 -0.000 0.000 0.292 106 I C 0.367 176.513 176.117 0.049 0.000 1.060 106 I CA -0.618 60.718 61.300 0.060 0.000 1.309 106 I CB 0.563 38.531 38.000 -0.053 0.000 1.415 106 I HN 0.393 nan 8.210 nan 0.000 0.492 107 L N 8.687 129.953 121.223 0.072 0.000 2.525 107 L HA 0.144 4.484 4.340 -0.000 0.000 0.278 107 L C 0.184 176.959 176.870 -0.159 0.000 1.218 107 L CA 1.001 55.887 54.840 0.076 0.000 0.878 107 L CB -0.058 42.049 42.059 0.080 0.000 1.127 107 L HN 0.661 nan 8.230 nan 0.000 0.492 108 R N 2.858 123.081 120.500 -0.461 0.000 2.734 108 R HA 0.540 4.880 4.340 -0.000 0.000 0.271 108 R C -0.495 175.497 176.300 -0.513 0.000 1.021 108 R CA -0.318 55.389 56.100 -0.657 0.000 0.893 108 R CB 1.170 30.887 30.300 -0.972 0.000 1.244 108 R HN 0.799 nan 8.270 nan 0.000 0.464 109 G N 0.035 108.673 108.800 -0.270 0.000 2.559 109 G HA2 0.288 4.247 3.960 -0.000 0.000 0.235 109 G HA3 0.288 4.247 3.960 -0.000 0.000 0.235 109 G C 0.174 175.099 174.900 0.041 0.000 1.266 109 G CA 0.101 45.156 45.100 -0.075 0.000 0.847 109 G HN 0.659 nan 8.290 nan 0.000 0.583 110 G N -0.612 108.287 108.800 0.165 0.000 2.432 110 G HA2 0.600 4.560 3.960 -0.000 0.000 0.239 110 G HA3 0.600 4.560 3.960 -0.000 0.000 0.239 110 G C 0.044 175.098 174.900 0.255 0.000 1.291 110 G CA 0.614 45.887 45.100 0.288 0.000 0.863 110 G HN 1.343 nan 8.290 nan 0.000 0.560 111 A N 1.051 124.094 122.820 0.371 0.000 2.381 111 A HA 0.809 5.129 4.320 -0.000 0.000 0.299 111 A C 0.088 177.868 177.584 0.326 0.000 1.049 111 A CA -0.029 52.178 52.037 0.283 0.000 0.715 111 A CB 1.479 20.628 19.000 0.248 0.000 1.222 111 A HN 1.852 nan 8.150 nan 0.000 0.428 112 A N 4.101 127.058 122.820 0.228 0.000 2.327 112 A HA 0.786 5.106 4.320 -0.000 0.000 0.283 112 A C -2.258 175.399 177.584 0.121 0.000 1.127 112 A CA -1.537 50.613 52.037 0.189 0.000 0.810 112 A CB -0.104 18.983 19.000 0.146 0.000 1.066 112 A HN 0.616 nan 8.150 nan 0.000 0.492 113 P HA 0.173 nan 4.420 nan 0.000 0.272 113 P C -0.459 176.875 177.300 0.058 0.000 1.230 113 P CA 0.097 63.234 63.100 0.062 0.000 0.788 113 P CB 0.665 32.225 31.700 -0.233 0.000 0.949 114 T N 1.652 116.264 114.554 0.098 0.000 2.801 114 T HA 0.293 4.643 4.350 -0.000 0.000 0.306 114 T C 0.135 174.883 174.700 0.080 0.000 1.020 114 T CA -0.335 61.810 62.100 0.076 0.000 0.948 114 T CB 0.169 69.089 68.868 0.086 0.000 0.962 114 T HN 0.069 nan 8.240 nan 0.000 0.465 115 V N 3.454 123.389 119.914 0.036 0.000 2.686 115 V HA 0.640 4.760 4.120 -0.000 0.000 0.295 115 V C 0.254 176.364 176.094 0.027 0.000 1.057 115 V CA -0.359 61.955 62.300 0.023 0.000 1.012 115 V CB 1.706 33.503 31.823 -0.043 0.000 1.006 115 V HN 0.916 nan 8.190 nan 0.000 0.477 116 S N 3.634 119.358 115.700 0.039 0.000 2.533 116 S HA 0.650 5.120 4.470 -0.000 0.000 0.271 116 S C -0.834 173.691 174.600 -0.125 0.000 1.143 116 S CA -0.411 57.757 58.200 -0.053 0.000 0.891 116 S CB 1.932 65.162 63.200 0.050 0.000 1.105 116 S HN 0.627 nan 8.310 nan 0.000 0.468 117 I N 2.094 122.479 120.570 -0.307 0.000 2.646 117 I HA 0.698 4.868 4.170 -0.000 0.000 0.299 117 I C -1.904 173.863 176.117 -0.583 0.000 1.036 117 I CA -1.067 60.124 61.300 -0.182 0.000 1.074 117 I CB 1.256 39.308 38.000 0.086 0.000 1.258 117 I HN 0.606 nan 8.210 nan 0.000 0.430 118 F N 6.200 126.088 119.950 -0.103 0.000 2.579 118 F HA 0.496 5.023 4.527 -0.000 0.000 0.325 118 F C -2.359 173.269 175.800 -0.286 0.000 1.162 118 F CA -1.945 55.921 58.000 -0.222 0.000 0.946 118 F CB 1.354 40.231 39.000 -0.205 0.000 1.211 118 F HN 0.206 nan 8.300 nan 0.000 0.447 119 P HA 0.237 nan 4.420 nan 0.000 0.273 119 P C -2.576 174.597 177.300 -0.211 0.000 1.250 119 P CA -1.198 61.618 63.100 -0.473 0.000 0.793 119 P CB 0.171 31.411 31.700 -0.767 0.000 1.011 120 P HA 0.033 nan 4.420 nan 0.000 0.269 120 P C -0.149 177.048 177.300 -0.172 0.000 1.209 120 P CA 0.191 63.117 63.100 -0.291 0.000 0.776 120 P CB 0.208 31.576 31.700 -0.554 0.000 0.876 121 S N 0.576 116.198 115.700 -0.130 0.000 2.617 121 S HA 0.166 4.636 4.470 -0.000 0.000 0.269 121 S C 1.155 175.715 174.600 -0.068 0.000 1.292 121 S CA -0.217 57.936 58.200 -0.079 0.000 1.010 121 S CB 0.607 63.768 63.200 -0.064 0.000 0.944 121 S HN 0.318 nan 8.310 nan 0.000 0.536 122 S N 1.707 117.384 115.700 -0.039 0.000 2.383 122 S HA -0.131 4.338 4.470 -0.000 0.000 0.229 122 S C 1.570 176.154 174.600 -0.026 0.000 1.030 122 S CA 1.620 59.807 58.200 -0.023 0.000 1.002 122 S CB -0.596 62.599 63.200 -0.009 0.000 0.829 122 S HN 0.863 nan 8.310 nan 0.000 0.467 123 E N 1.225 121.407 120.200 -0.031 0.000 2.106 123 E HA -0.147 4.203 4.350 -0.000 0.000 0.192 123 E C 2.196 178.774 176.600 -0.037 0.000 0.984 123 E CA 0.921 57.303 56.400 -0.029 0.000 0.806 123 E CB -0.140 29.543 29.700 -0.028 0.000 0.750 123 E HN 0.580 nan 8.360 nan 0.000 0.458 124 Q N 0.286 120.054 119.800 -0.054 0.000 2.083 124 Q HA -0.105 4.235 4.340 -0.000 0.000 0.198 124 Q C 2.099 178.062 176.000 -0.062 0.000 0.969 124 Q CA 0.799 56.562 55.803 -0.065 0.000 0.838 124 Q CB 0.032 28.713 28.738 -0.095 0.000 0.900 124 Q HN 0.278 nan 8.270 nan 0.000 0.436 125 L N 0.517 121.700 121.223 -0.066 0.000 1.990 125 L HA -0.226 4.114 4.340 -0.000 0.000 0.213 125 L C 2.794 179.653 176.870 -0.018 0.000 1.072 125 L CA 1.900 56.714 54.840 -0.044 0.000 0.755 125 L CB -1.086 40.959 42.059 -0.024 0.000 0.889 125 L HN 0.461 nan 8.230 nan 0.000 0.432 126 T N -4.391 110.154 114.554 -0.014 0.000 2.897 126 T HA -0.143 4.207 4.350 -0.000 0.000 0.271 126 T C 1.797 176.491 174.700 -0.010 0.000 1.084 126 T CA 1.532 63.627 62.100 -0.007 0.000 1.123 126 T CB -0.312 68.552 68.868 -0.006 0.000 0.865 126 T HN 0.201 nan 8.240 nan 0.000 0.496 127 S N 0.421 116.110 115.700 -0.018 0.000 2.522 127 S HA 0.388 4.858 4.470 -0.000 0.000 0.227 127 S C 1.703 176.293 174.600 -0.016 0.000 0.986 127 S CA 0.525 58.714 58.200 -0.018 0.000 0.929 127 S CB -0.293 62.892 63.200 -0.026 0.000 0.769 127 S HN 1.062 nan 8.310 nan 0.000 0.529 128 G N 0.457 109.247 108.800 -0.015 0.000 2.148 128 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.203 128 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.203 128 G C 0.108 174.998 174.900 -0.016 0.000 0.993 128 G CA -0.331 44.764 45.100 -0.008 0.000 0.661 128 G HN 0.841 nan 8.290 nan 0.000 0.518 129 G N -1.252 107.525 108.800 -0.038 0.000 2.818 129 G HA2 0.998 4.957 3.960 -0.000 0.000 0.286 129 G HA3 0.998 4.957 3.960 -0.000 0.000 0.286 129 G C -0.685 174.146 174.900 -0.115 0.000 1.364 129 G CA -0.019 45.045 45.100 -0.060 0.000 0.938 129 G HN 1.759 nan 8.290 nan 0.000 0.490 130 A N -0.066 122.655 122.820 -0.165 0.000 2.509 130 A HA 0.711 5.031 4.320 -0.000 0.000 0.282 130 A C -0.608 176.791 177.584 -0.308 0.000 1.054 130 A CA -0.375 51.464 52.037 -0.330 0.000 0.820 130 A CB 1.264 19.963 19.000 -0.501 0.000 1.333 130 A HN 0.852 nan 8.150 nan 0.000 0.409 131 S N 0.853 116.377 115.700 -0.294 0.000 2.454 131 S HA 0.628 5.098 4.470 -0.000 0.000 0.306 131 S C -0.387 174.059 174.600 -0.257 0.000 1.100 131 S CA -0.468 57.584 58.200 -0.246 0.000 1.087 131 S CB 1.533 64.632 63.200 -0.168 0.000 1.019 131 S HN 0.713 nan 8.310 nan 0.000 0.480 132 V N 4.245 123.998 119.914 -0.269 0.000 2.384 132 V HA 0.463 4.583 4.120 -0.000 0.000 0.287 132 V C -0.204 175.860 176.094 -0.051 0.000 1.020 132 V CA -0.585 61.636 62.300 -0.131 0.000 0.850 132 V CB 1.487 33.227 31.823 -0.139 0.000 0.987 132 V HN 0.650 nan 8.190 nan 0.000 0.436 133 V N 3.902 123.867 119.914 0.084 0.000 2.630 133 V HA 0.509 4.629 4.120 -0.000 0.000 0.305 133 V C -0.239 175.963 176.094 0.179 0.000 1.046 133 V CA -0.435 61.898 62.300 0.055 0.000 0.934 133 V CB 1.917 33.583 31.823 -0.262 0.000 1.003 133 V HN 0.979 nan 8.190 nan 0.000 0.451 134 c N 5.567 124.243 118.600 0.127 0.000 2.446 134 c HA 0.677 5.247 4.570 -0.000 0.000 0.329 134 c C -1.080 173.008 174.090 -0.004 0.000 1.166 134 c CA -0.722 55.635 56.329 0.047 0.000 1.341 134 c CB 0.087 42.573 42.510 -0.040 0.000 1.970 134 c HN 0.656 nan 8.230 nan 0.000 0.452 135 F N 6.635 126.703 119.950 0.196 0.000 2.404 135 F HA 0.563 5.090 4.527 -0.000 0.000 0.354 135 F C 0.089 175.935 175.800 0.078 0.000 1.122 135 F CA -1.135 56.941 58.000 0.127 0.000 1.080 135 F CB 1.196 40.295 39.000 0.166 0.000 1.131 135 F HN 0.229 nan 8.300 nan 0.000 0.471 136 L N 4.468 125.842 121.223 0.252 0.000 2.283 136 L HA 0.386 4.726 4.340 -0.000 0.000 0.281 136 L C -0.333 176.738 176.870 0.334 0.000 1.033 136 L CA -0.252 54.684 54.840 0.161 0.000 0.848 136 L CB 0.257 42.292 42.059 -0.041 0.000 1.226 136 L HN 0.614 nan 8.230 nan 0.000 0.429 137 N N 2.704 121.568 118.700 0.273 0.000 2.430 137 N HA 0.318 5.057 4.740 -0.000 0.000 0.298 137 N C -0.236 175.408 175.510 0.223 0.000 1.130 137 N CA -0.834 52.351 53.050 0.224 0.000 0.894 137 N CB 0.948 39.502 38.487 0.111 0.000 1.209 137 N HN 0.459 nan 8.380 nan 0.000 0.503 138 N N 0.174 118.925 118.700 0.085 0.000 2.705 138 N HA -0.211 4.529 4.740 -0.000 0.000 0.255 138 N C -1.410 174.168 175.510 0.113 0.000 1.008 138 N CA 0.531 53.599 53.050 0.031 0.000 0.742 138 N CB -1.306 37.201 38.487 0.035 0.000 0.906 138 N HN 0.384 nan 8.380 nan 0.000 0.541 139 F N -1.844 118.148 119.950 0.071 0.000 2.557 139 F HA 0.848 5.375 4.527 -0.000 0.000 0.336 139 F C -0.269 175.677 175.800 0.242 0.000 1.058 139 F CA -1.427 56.594 58.000 0.036 0.000 0.988 139 F CB 1.151 39.993 39.000 -0.263 0.000 1.275 139 F HN -0.004 nan 8.300 nan 0.000 0.488 140 Y N 1.769 122.292 120.300 0.371 0.000 2.424 140 Y HA 0.432 4.982 4.550 -0.000 0.000 0.323 140 Y C -2.965 173.264 175.900 0.548 0.000 1.174 140 Y CA -2.298 56.044 58.100 0.403 0.000 1.060 140 Y CB 2.099 40.703 38.460 0.238 0.000 1.314 140 Y HN 0.537 nan 8.280 nan 0.000 0.439 141 P HA 0.096 nan 4.420 nan 0.000 0.275 141 P C -0.062 177.229 177.300 -0.015 0.000 1.270 141 P CA -0.051 62.761 63.100 -0.481 0.000 0.791 141 P CB 1.296 32.797 31.700 -0.332 0.000 1.089 142 K N -0.533 119.615 120.400 -0.420 0.000 2.148 142 K HA -0.068 4.252 4.320 -0.000 0.000 0.204 142 K C 0.115 176.765 176.600 0.083 0.000 1.050 142 K CA 0.836 56.824 56.287 -0.499 0.000 0.942 142 K CB -0.295 31.576 32.500 -1.049 0.000 0.724 142 K HN 0.430 nan 8.250 nan 0.000 0.446 143 D N 1.473 121.885 120.400 0.021 0.000 2.389 143 D HA 0.020 4.659 4.640 -0.000 0.000 0.263 143 D C -0.221 176.230 176.300 0.252 0.000 1.255 143 D CA 0.759 54.807 54.000 0.080 0.000 0.914 143 D CB 0.654 41.446 40.800 -0.013 0.000 1.116 143 D HN 0.211 nan 8.370 nan 0.000 0.502 144 I N 1.970 122.677 120.570 0.228 0.000 3.006 144 I HA 0.258 4.428 4.170 -0.000 0.000 0.306 144 I C -1.488 174.699 176.117 0.118 0.000 1.250 144 I CA -0.801 60.567 61.300 0.114 0.000 0.996 144 I CB 2.589 40.450 38.000 -0.232 0.000 1.261 144 I HN 0.029 nan 8.210 nan 0.000 0.442 145 N N 3.603 122.322 118.700 0.032 0.000 2.410 145 N HA 0.627 5.366 4.740 -0.000 0.000 0.287 145 N C -1.827 173.664 175.510 -0.031 0.000 1.044 145 N CA -0.283 52.788 53.050 0.036 0.000 0.881 145 N CB 2.255 40.755 38.487 0.023 0.000 1.405 145 N HN 0.233 nan 8.380 nan 0.000 0.490 146 V N 2.930 122.828 119.914 -0.026 0.000 2.448 146 V HA 0.493 4.613 4.120 -0.000 0.000 0.295 146 V C -0.132 175.897 176.094 -0.108 0.000 1.025 146 V CA -0.668 61.556 62.300 -0.126 0.000 0.859 146 V CB 1.552 33.272 31.823 -0.172 0.000 0.988 146 V HN 0.516 nan 8.190 nan 0.000 0.431 147 K N 3.059 123.355 120.400 -0.174 0.000 2.259 147 K HA 0.525 4.845 4.320 -0.000 0.000 0.252 147 K C -1.554 174.941 176.600 -0.175 0.000 0.936 147 K CA -0.534 55.700 56.287 -0.087 0.000 0.810 147 K CB 2.146 34.617 32.500 -0.049 0.000 1.143 147 K HN 0.607 nan 8.250 nan 0.000 0.427 148 W N 1.792 123.092 121.300 0.001 0.000 2.570 148 W HA 0.407 5.067 4.660 -0.000 0.000 0.337 148 W C -0.353 176.148 176.519 -0.031 0.000 1.067 148 W CA -0.495 56.851 57.345 0.001 0.000 1.229 148 W CB 1.553 31.027 29.460 0.023 0.000 1.355 148 W HN 0.191 nan 8.180 nan 0.000 0.555 149 K N 3.620 124.159 120.400 0.232 0.000 2.601 149 K HA 0.405 4.724 4.320 -0.000 0.000 0.249 149 K C -1.074 175.491 176.600 -0.058 0.000 0.966 149 K CA -0.603 55.713 56.287 0.047 0.000 0.827 149 K CB 1.740 34.230 32.500 -0.016 0.000 1.178 149 K HN 0.322 nan 8.250 nan 0.000 0.437 150 I N 3.658 124.119 120.570 -0.182 0.000 2.325 150 I HA 0.049 4.219 4.170 -0.000 0.000 0.291 150 I C 0.312 176.189 176.117 -0.401 0.000 1.019 150 I CA 0.136 61.151 61.300 -0.475 0.000 1.302 150 I CB 0.851 38.507 38.000 -0.573 0.000 1.401 150 I HN 0.769 nan 8.210 nan 0.000 0.485 151 D N 4.530 124.674 120.400 -0.427 0.000 3.996 151 D HA -0.244 4.396 4.640 -0.000 0.000 0.140 151 D C 1.369 177.570 176.300 -0.166 0.000 0.829 151 D CA 2.007 55.861 54.000 -0.243 0.000 1.111 151 D CB -0.970 39.739 40.800 -0.153 0.000 0.516 151 D HN 0.743 nan 8.370 nan 0.000 0.517 152 G N -0.806 107.924 108.800 -0.117 0.000 2.510 152 G HA2 0.174 4.133 3.960 -0.000 0.000 0.212 152 G HA3 0.174 4.133 3.960 -0.000 0.000 0.212 152 G C 0.363 175.217 174.900 -0.076 0.000 1.151 152 G CA 0.903 45.953 45.100 -0.083 0.000 0.817 152 G HN 0.417 nan 8.290 nan 0.000 0.534 153 S N 0.913 116.562 115.700 -0.086 0.000 2.549 153 S HA 0.142 4.612 4.470 -0.000 0.000 0.286 153 S C 0.179 174.745 174.600 -0.056 0.000 1.314 153 S CA -0.169 57.990 58.200 -0.069 0.000 1.062 153 S CB 1.210 64.362 63.200 -0.079 0.000 0.865 153 S HN 0.469 nan 8.310 nan 0.000 0.498 154 E N 1.699 121.886 120.200 -0.022 0.000 2.316 154 E HA 0.168 4.517 4.350 -0.000 0.000 0.275 154 E C -0.111 176.504 176.600 0.024 0.000 1.029 154 E CA -0.547 55.861 56.400 0.014 0.000 0.871 154 E CB 0.530 30.241 29.700 0.019 0.000 1.022 154 E HN 0.317 nan 8.360 nan 0.000 0.418 155 R N 2.642 123.182 120.500 0.066 0.000 2.338 155 R HA 0.108 4.448 4.340 -0.000 0.000 0.317 155 R C -0.145 176.213 176.300 0.096 0.000 0.968 155 R CA -0.159 55.973 56.100 0.053 0.000 0.849 155 R CB 0.910 31.228 30.300 0.031 0.000 1.128 155 R HN 0.511 nan 8.270 nan 0.000 0.448 156 Q N 1.296 121.134 119.800 0.063 0.000 2.353 156 Q HA 0.346 4.686 4.340 -0.000 0.000 0.240 156 Q C -0.325 175.709 176.000 0.056 0.000 0.868 156 Q CA 0.155 56.003 55.803 0.075 0.000 0.944 156 Q CB 0.101 28.875 28.738 0.060 0.000 1.104 156 Q HN 0.380 nan 8.270 nan 0.000 0.531 157 N N 0.949 119.667 118.700 0.030 0.000 2.518 157 N HA 0.441 5.181 4.740 -0.000 0.000 0.283 157 N C 0.699 176.203 175.510 -0.010 0.000 1.119 157 N CA 0.858 53.917 53.050 0.015 0.000 0.983 157 N CB 1.312 39.806 38.487 0.011 0.000 1.139 157 N HN 0.425 nan 8.380 nan 0.000 0.465 158 G N -0.362 108.430 108.800 -0.012 0.000 2.176 158 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.253 158 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.253 158 G C -0.141 174.715 174.900 -0.073 0.000 0.979 158 G CA 0.183 45.256 45.100 -0.045 0.000 0.641 158 G HN 0.455 nan 8.290 nan 0.000 0.530 159 V N 1.880 121.778 119.914 -0.028 0.000 2.686 159 V HA 0.731 4.851 4.120 -0.000 0.000 0.295 159 V C 0.423 176.548 176.094 0.051 0.000 1.057 159 V CA -0.651 61.651 62.300 0.003 0.000 1.012 159 V CB 1.915 33.815 31.823 0.127 0.000 1.006 159 V HN 0.388 nan 8.190 nan 0.000 0.477 160 L N 4.663 125.924 121.223 0.063 0.000 2.504 160 L HA 0.599 4.939 4.340 -0.000 0.000 0.265 160 L C -1.001 175.925 176.870 0.093 0.000 0.975 160 L CA -0.154 54.731 54.840 0.075 0.000 0.864 160 L CB 1.485 43.569 42.059 0.041 0.000 1.212 160 L HN 0.657 nan 8.230 nan 0.000 0.416 161 N N 2.156 120.923 118.700 0.112 0.000 2.477 161 N HA 0.635 5.375 4.740 -0.000 0.000 0.284 161 N C -0.863 174.678 175.510 0.052 0.000 1.182 161 N CA -0.337 52.726 53.050 0.021 0.000 0.949 161 N CB 1.950 40.420 38.487 -0.030 0.000 1.204 161 N HN 0.511 nan 8.380 nan 0.000 0.526 162 S N -0.177 115.449 115.700 -0.123 0.000 2.605 162 S HA 0.354 4.824 4.470 -0.000 0.000 0.279 162 S C -1.752 172.834 174.600 -0.024 0.000 1.166 162 S CA -0.762 57.486 58.200 0.080 0.000 0.975 162 S CB 0.295 63.548 63.200 0.088 0.000 1.111 162 S HN 0.407 nan 8.310 nan 0.000 0.465 163 W N 2.303 123.680 121.300 0.128 0.000 2.436 163 W HA 0.404 5.064 4.660 -0.000 0.000 0.347 163 W C 0.361 176.955 176.519 0.125 0.000 1.136 163 W CA -0.674 56.757 57.345 0.143 0.000 1.286 163 W CB 1.894 31.436 29.460 0.137 0.000 1.253 163 W HN 0.452 nan 8.180 nan 0.000 0.617 164 T N 2.509 117.272 114.554 0.348 0.000 2.875 164 T HA 0.095 4.445 4.350 -0.000 0.000 0.284 164 T C -0.121 174.750 174.700 0.285 0.000 0.995 164 T CA -0.501 61.726 62.100 0.212 0.000 1.060 164 T CB 0.659 69.580 68.868 0.088 0.000 0.967 164 T HN 0.125 nan 8.240 nan 0.000 0.476 165 D N 2.136 122.651 120.400 0.192 0.000 2.368 165 D HA 0.032 4.672 4.640 -0.000 0.000 0.240 165 D C 0.553 176.869 176.300 0.027 0.000 1.169 165 D CA -0.052 54.068 54.000 0.199 0.000 0.906 165 D CB 0.508 41.409 40.800 0.168 0.000 1.187 165 D HN 0.493 nan 8.370 nan 0.000 0.435 166 Q N 1.288 121.019 119.800 -0.115 0.000 2.262 166 Q HA -0.114 4.226 4.340 -0.000 0.000 0.298 166 Q C -0.605 175.204 176.000 -0.319 0.000 1.083 166 Q CA 0.047 55.489 55.803 -0.601 0.000 0.962 166 Q CB 0.299 28.738 28.738 -0.497 0.000 1.104 166 Q HN 0.269 nan 8.270 nan 0.000 0.376 167 D N 1.948 122.126 120.400 -0.369 0.000 2.472 167 D HA -0.067 4.573 4.640 -0.000 0.000 0.248 167 D C 0.826 176.928 176.300 -0.329 0.000 1.174 167 D CA 0.706 54.566 54.000 -0.234 0.000 0.883 167 D CB 0.792 41.470 40.800 -0.204 0.000 1.149 167 D HN 0.602 nan 8.370 nan 0.000 0.488 168 S N 2.962 118.570 115.700 -0.155 0.000 2.469 168 S HA -0.188 4.282 4.470 -0.000 0.000 0.238 168 S C 1.329 175.834 174.600 -0.158 0.000 0.998 168 S CA 0.834 58.941 58.200 -0.155 0.000 0.957 168 S CB -0.015 63.323 63.200 0.229 0.000 0.764 168 S HN 0.508 nan 8.310 nan 0.000 0.514 169 K N 1.207 121.527 120.400 -0.134 0.000 2.214 169 K HA 0.081 4.401 4.320 -0.000 0.000 0.201 169 K C 1.068 177.590 176.600 -0.130 0.000 1.049 169 K CA 1.017 57.242 56.287 -0.103 0.000 0.978 169 K CB 0.090 32.552 32.500 -0.063 0.000 0.842 169 K HN 0.511 nan 8.250 nan 0.000 0.474 170 D N -1.160 119.146 120.400 -0.157 0.000 2.503 170 D HA 0.096 4.736 4.640 -0.000 0.000 0.218 170 D C -0.361 175.819 176.300 -0.200 0.000 1.183 170 D CA -0.119 53.791 54.000 -0.150 0.000 0.827 170 D CB 0.566 41.305 40.800 -0.102 0.000 1.034 170 D HN -0.117 nan 8.370 nan 0.000 0.510 171 S N -0.539 114.989 115.700 -0.287 0.000 3.561 171 S HA -0.158 4.312 4.470 -0.000 0.000 0.318 171 S C 0.398 174.853 174.600 -0.242 0.000 1.181 171 S CA 1.119 59.115 58.200 -0.340 0.000 0.916 171 S CB -2.453 60.554 63.200 -0.321 0.000 0.966 171 S HN 0.854 nan 8.310 nan 0.000 0.550 172 T N -1.235 113.171 114.554 -0.247 0.000 2.940 172 T HA 0.783 5.133 4.350 -0.000 0.000 0.288 172 T C -0.309 174.160 174.700 -0.386 0.000 1.033 172 T CA -0.734 61.268 62.100 -0.163 0.000 1.033 172 T CB 1.283 70.100 68.868 -0.084 0.000 1.079 172 T HN 0.133 nan 8.240 nan 0.000 0.496 173 Y N -0.049 120.035 120.300 -0.361 0.000 2.545 173 Y HA 0.731 5.281 4.550 -0.000 0.000 0.324 173 Y C 0.788 176.265 175.900 -0.704 0.000 1.220 173 Y CA -0.893 56.923 58.100 -0.474 0.000 1.290 173 Y CB 1.967 40.127 38.460 -0.500 0.000 1.355 173 Y HN 0.802 nan 8.280 nan 0.000 0.516 174 S N 0.985 116.556 115.700 -0.216 0.000 2.556 174 S HA 0.624 5.094 4.470 -0.000 0.000 0.271 174 S C -1.280 173.363 174.600 0.071 0.000 1.135 174 S CA -0.890 57.279 58.200 -0.051 0.000 0.858 174 S CB 2.014 65.194 63.200 -0.033 0.000 1.114 174 S HN 0.595 nan 8.310 nan 0.000 0.468 175 M N 1.560 121.259 119.600 0.166 0.000 2.658 175 M HA 0.660 5.140 4.480 -0.000 0.000 0.295 175 M C -1.494 174.831 176.300 0.042 0.000 1.248 175 M CA -0.463 54.775 55.300 -0.102 0.000 0.843 175 M CB 2.294 34.730 32.600 -0.273 0.000 1.749 175 M HN 0.642 nan 8.290 nan 0.000 0.464 176 S N 1.061 116.747 115.700 -0.023 0.000 2.677 176 S HA 0.525 4.995 4.470 -0.000 0.000 0.283 176 S C -1.609 173.033 174.600 0.071 0.000 1.159 176 S CA -0.424 57.904 58.200 0.213 0.000 1.001 176 S CB 1.634 65.023 63.200 0.315 0.000 1.032 176 S HN 0.667 nan 8.310 nan 0.000 0.487 177 S N 3.004 118.786 115.700 0.137 0.000 2.473 177 S HA 0.783 5.253 4.470 -0.000 0.000 0.307 177 S C -1.001 173.800 174.600 0.335 0.000 1.094 177 S CA -0.269 58.076 58.200 0.241 0.000 1.070 177 S CB 1.197 64.575 63.200 0.298 0.000 1.019 177 S HN 0.717 nan 8.310 nan 0.000 0.480 178 T N 4.870 119.543 114.554 0.198 0.000 2.890 178 T HA 0.395 4.745 4.350 -0.000 0.000 0.295 178 T C -1.159 173.396 174.700 -0.242 0.000 0.993 178 T CA -0.422 61.673 62.100 -0.008 0.000 0.979 178 T CB 1.079 69.932 68.868 -0.025 0.000 0.967 178 T HN 0.499 nan 8.240 nan 0.000 0.441 179 L N 3.974 124.813 121.223 -0.639 0.000 2.264 179 L HA 0.652 4.991 4.340 -0.000 0.000 0.289 179 L C -0.366 176.266 176.870 -0.397 0.000 1.044 179 L CA 0.278 54.692 54.840 -0.709 0.000 0.807 179 L CB 0.986 42.281 42.059 -1.272 0.000 1.192 179 L HN 0.587 nan 8.230 nan 0.000 0.425 180 T N 6.555 120.966 114.554 -0.238 0.000 2.786 180 T HA 0.690 5.040 4.350 -0.000 0.000 0.283 180 T C -0.342 174.293 174.700 -0.108 0.000 0.992 180 T CA -0.286 61.715 62.100 -0.164 0.000 0.954 180 T CB 0.877 69.676 68.868 -0.115 0.000 0.934 180 T HN 0.422 nan 8.240 nan 0.000 0.440 181 L N 1.801 122.971 121.223 -0.087 0.000 2.256 181 L HA 0.712 5.052 4.340 -0.000 0.000 0.261 181 L C 0.979 177.843 176.870 -0.010 0.000 1.022 181 L CA -1.230 53.600 54.840 -0.016 0.000 0.828 181 L CB 1.188 43.282 42.059 0.059 0.000 1.374 181 L HN 0.624 nan 8.230 nan 0.000 0.436 182 T N -3.453 111.118 114.554 0.028 0.000 2.849 182 T HA 0.182 4.532 4.350 -0.000 0.000 0.284 182 T C 0.821 175.554 174.700 0.056 0.000 1.004 182 T CA -0.567 61.549 62.100 0.026 0.000 1.021 182 T CB 1.053 69.941 68.868 0.034 0.000 1.013 182 T HN 0.665 nan 8.240 nan 0.000 0.527 183 K N 0.181 120.607 120.400 0.044 0.000 2.097 183 K HA -0.179 4.141 4.320 -0.000 0.000 0.206 183 K C 1.406 178.083 176.600 0.129 0.000 1.049 183 K CA 1.694 58.030 56.287 0.082 0.000 0.933 183 K CB -0.299 32.230 32.500 0.049 0.000 0.717 183 K HN 0.587 nan 8.250 nan 0.000 0.442 184 D N 0.907 121.358 120.400 0.085 0.000 2.123 184 D HA -0.158 4.482 4.640 -0.000 0.000 0.196 184 D C 1.714 178.067 176.300 0.090 0.000 0.992 184 D CA 1.273 55.316 54.000 0.071 0.000 0.833 184 D CB -0.019 40.807 40.800 0.043 0.000 0.954 184 D HN 0.425 nan 8.370 nan 0.000 0.455 185 E N -0.557 119.725 120.200 0.137 0.000 2.046 185 E HA -0.165 4.184 4.350 -0.000 0.000 0.190 185 E C 2.021 178.816 176.600 0.326 0.000 0.982 185 E CA 0.397 56.923 56.400 0.210 0.000 0.800 185 E CB -0.217 29.618 29.700 0.225 0.000 0.756 185 E HN 0.308 nan 8.360 nan 0.000 0.449 186 Y N 2.222 122.625 120.300 0.171 0.000 2.165 186 Y HA -0.243 4.307 4.550 -0.000 0.000 0.286 186 Y C 2.063 178.065 175.900 0.170 0.000 1.155 186 Y CA 1.867 60.077 58.100 0.184 0.000 1.164 186 Y CB -0.086 38.369 38.460 -0.009 0.000 0.978 186 Y HN -0.041 nan 8.280 nan 0.000 0.513 187 E N 0.612 120.886 120.200 0.124 0.000 2.501 187 E HA -0.191 4.159 4.350 -0.000 0.000 0.203 187 E C 0.947 177.506 176.600 -0.069 0.000 1.072 187 E CA 0.938 57.346 56.400 0.014 0.000 0.885 187 E CB -0.116 29.619 29.700 0.057 0.000 0.813 187 E HN 0.652 nan 8.360 nan 0.000 0.556 188 R N -1.011 119.417 120.500 -0.121 0.000 2.637 188 R HA 0.235 4.575 4.340 -0.000 0.000 0.446 188 R C -0.431 175.547 176.300 -0.538 0.000 1.024 188 R CA -0.525 55.409 56.100 -0.277 0.000 1.080 188 R CB 0.143 30.272 30.300 -0.285 0.000 1.421 188 R HN 0.016 nan 8.270 nan 0.000 0.593 189 H N -0.399 118.640 119.070 -0.052 0.000 2.931 189 H HA 0.430 4.986 4.556 -0.000 0.000 0.331 189 H C -0.079 175.182 175.328 -0.112 0.000 1.273 189 H CA -0.884 55.099 56.048 -0.108 0.000 1.171 189 H CB 1.875 31.528 29.762 -0.180 0.000 1.898 189 H HN 0.046 nan 8.280 nan 0.000 0.562 190 N N -0.136 118.540 118.700 -0.041 0.000 2.782 190 N HA -0.011 4.729 4.740 -0.000 0.000 0.244 190 N C 0.207 175.651 175.510 -0.109 0.000 1.029 190 N CA 0.165 53.181 53.050 -0.057 0.000 0.999 190 N CB 0.560 39.016 38.487 -0.052 0.000 1.634 190 N HN 0.414 nan 8.380 nan 0.000 0.478 191 S N 0.282 115.845 115.700 -0.228 0.000 2.541 191 S HA 0.522 4.992 4.470 -0.000 0.000 0.283 191 S C -1.131 173.163 174.600 -0.511 0.000 1.196 191 S CA -0.546 57.496 58.200 -0.265 0.000 1.062 191 S CB 0.908 64.003 63.200 -0.176 0.000 1.009 191 S HN 0.177 nan 8.310 nan 0.000 0.502 192 Y N 0.660 120.703 120.300 -0.428 0.000 2.326 192 Y HA 0.444 4.994 4.550 -0.000 0.000 0.329 192 Y C 0.246 176.106 175.900 -0.065 0.000 0.973 192 Y CA -0.526 57.428 58.100 -0.244 0.000 1.162 192 Y CB 2.135 40.367 38.460 -0.380 0.000 1.147 192 Y HN 0.726 nan 8.280 nan 0.000 0.456 193 T N 2.409 117.037 114.554 0.123 0.000 2.829 193 T HA 0.387 4.737 4.350 -0.000 0.000 0.280 193 T C -1.079 173.576 174.700 -0.074 0.000 0.999 193 T CA -0.604 61.519 62.100 0.039 0.000 0.983 193 T CB 1.106 69.953 68.868 -0.037 0.000 0.968 193 T HN 0.716 nan 8.240 nan 0.000 0.446 194 c N 5.138 123.547 118.600 -0.318 0.000 2.316 194 c HA 0.666 5.236 4.570 -0.000 0.000 0.324 194 c C -0.348 173.494 174.090 -0.413 0.000 1.226 194 c CA -0.621 55.249 56.329 -0.765 0.000 1.450 194 c CB -1.016 40.881 42.510 -1.022 0.000 2.123 194 c HN 1.032 nan 8.230 nan 0.000 0.454 195 E N 4.840 124.833 120.200 -0.345 0.000 2.199 195 E HA 0.719 5.068 4.350 -0.000 0.000 0.265 195 E C -0.681 175.799 176.600 -0.199 0.000 0.882 195 E CA -0.565 55.709 56.400 -0.211 0.000 0.759 195 E CB 1.804 31.422 29.700 -0.137 0.000 1.148 195 E HN 0.813 nan 8.360 nan 0.000 0.412 196 A N 2.978 125.697 122.820 -0.170 0.000 2.324 196 A HA 0.624 4.944 4.320 -0.000 0.000 0.330 196 A C -0.413 177.115 177.584 -0.093 0.000 1.165 196 A CA -0.697 51.248 52.037 -0.152 0.000 0.813 196 A CB 1.347 20.229 19.000 -0.197 0.000 1.197 196 A HN 0.629 nan 8.150 nan 0.000 0.484 197 T N 2.210 116.725 114.554 -0.065 0.000 2.815 197 T HA 0.493 4.843 4.350 -0.000 0.000 0.289 197 T C -0.610 174.100 174.700 0.017 0.000 1.000 197 T CA -0.229 61.855 62.100 -0.026 0.000 0.958 197 T CB 0.438 69.290 68.868 -0.026 0.000 0.944 197 T HN 0.730 nan 8.240 nan 0.000 0.442 198 H N 1.974 120.989 119.070 -0.092 0.000 2.747 198 H HA 0.365 4.921 4.556 -0.000 0.000 0.371 198 H C 0.973 176.282 175.328 -0.031 0.000 1.161 198 H CA -0.806 55.191 56.048 -0.085 0.000 1.167 198 H CB 1.989 31.670 29.762 -0.135 0.000 1.732 198 H HN 0.622 nan 8.280 nan 0.000 0.544 199 K N 1.106 121.117 120.400 -0.649 0.000 2.127 199 K HA -0.177 4.143 4.320 -0.000 0.000 0.208 199 K C 1.473 177.908 176.600 -0.276 0.000 1.047 199 K CA 2.358 58.394 56.287 -0.417 0.000 0.927 199 K CB -0.190 32.063 32.500 -0.411 0.000 0.716 199 K HN 0.709 nan 8.250 nan 0.000 0.450 200 T N -1.965 112.412 114.554 -0.295 0.000 2.977 200 T HA -0.017 4.333 4.350 -0.000 0.000 0.271 200 T C 0.603 175.319 174.700 0.026 0.000 1.105 200 T CA 0.683 62.786 62.100 0.005 0.000 1.116 200 T CB -0.037 68.968 68.868 0.228 0.000 0.878 200 T HN 0.057 nan 8.240 nan 0.000 0.509 201 S N 0.135 115.838 115.700 0.005 0.000 2.595 201 S HA 0.496 4.966 4.470 -0.000 0.000 0.281 201 S C 1.047 175.640 174.600 -0.010 0.000 1.117 201 S CA -0.426 57.780 58.200 0.010 0.000 0.873 201 S CB 2.103 65.318 63.200 0.026 0.000 1.108 201 S HN 0.444 nan 8.310 nan 0.000 0.477 202 T N -0.972 113.577 114.554 -0.008 0.000 2.939 202 T HA 0.076 4.426 4.350 -0.000 0.000 0.254 202 T C 0.889 175.581 174.700 -0.013 0.000 1.041 202 T CA 0.461 62.553 62.100 -0.012 0.000 1.142 202 T CB -0.369 68.493 68.868 -0.009 0.000 0.874 202 T HN 0.623 nan 8.240 nan 0.000 0.452 203 S N 2.467 118.161 115.700 -0.010 0.000 2.541 203 S HA 0.601 5.071 4.470 -0.000 0.000 0.283 203 S C -2.995 171.595 174.600 -0.018 0.000 1.196 203 S CA -1.646 56.546 58.200 -0.014 0.000 1.062 203 S CB 0.907 64.100 63.200 -0.012 0.000 1.009 203 S HN 0.080 nan 8.310 nan 0.000 0.502 204 P HA 0.272 nan 4.420 nan 0.000 0.268 204 P C -0.851 176.424 177.300 -0.043 0.000 1.204 204 P CA -0.348 62.729 63.100 -0.039 0.000 0.768 204 P CB 0.177 31.848 31.700 -0.048 0.000 0.842 205 I N 3.322 123.861 120.570 -0.052 0.000 2.471 205 I HA 0.098 4.268 4.170 -0.000 0.000 0.286 205 I C 0.120 176.191 176.117 -0.077 0.000 1.079 205 I CA 0.279 61.547 61.300 -0.054 0.000 1.398 205 I CB 0.518 38.482 38.000 -0.059 0.000 1.403 205 I HN 0.035 nan 8.210 nan 0.000 0.530 206 V N 6.665 126.541 119.914 -0.064 0.000 2.540 206 V HA 0.575 4.695 4.120 -0.000 0.000 0.302 206 V C -0.217 175.841 176.094 -0.059 0.000 1.035 206 V CA -0.792 61.464 62.300 -0.074 0.000 0.873 206 V CB 1.979 33.768 31.823 -0.057 0.000 0.992 206 V HN 0.545 nan 8.190 nan 0.000 0.428 207 K N 2.155 122.513 120.400 -0.070 0.000 2.443 207 K HA 0.854 5.173 4.320 -0.000 0.000 0.252 207 K C -0.889 175.719 176.600 0.013 0.000 0.933 207 K CA -0.184 56.084 56.287 -0.031 0.000 0.792 207 K CB 2.293 34.763 32.500 -0.050 0.000 1.185 207 K HN 0.818 nan 8.250 nan 0.000 0.425 208 S N 1.349 117.093 115.700 0.074 0.000 2.705 208 S HA 0.808 5.278 4.470 -0.000 0.000 0.280 208 S C -1.657 173.103 174.600 0.267 0.000 1.174 208 S CA -0.954 57.323 58.200 0.128 0.000 0.823 208 S CB 1.031 64.246 63.200 0.026 0.000 1.162 208 S HN 0.517 nan 8.310 nan 0.000 0.487 209 F N -0.203 119.810 119.950 0.105 0.000 2.690 209 F HA 0.704 5.231 4.527 -0.000 0.000 0.311 209 F C -1.520 174.364 175.800 0.140 0.000 1.111 209 F CA -0.881 57.176 58.000 0.096 0.000 1.003 209 F CB 0.800 39.850 39.000 0.084 0.000 1.283 209 F HN 0.502 nan 8.300 nan 0.000 0.442 210 N N 2.659 121.450 118.700 0.150 0.000 2.421 210 N HA 0.492 5.232 4.740 -0.000 0.000 0.285 210 N C -0.036 175.597 175.510 0.205 0.000 1.027 210 N CA -0.688 52.392 53.050 0.050 0.000 0.918 210 N CB 1.549 40.062 38.487 0.042 0.000 1.152 210 N HN 0.867 nan 8.380 nan 0.000 0.485 211 R N 2.978 123.565 120.500 0.144 0.000 2.244 211 R HA 0.365 4.705 4.340 -0.000 0.000 0.111 211 R C -0.379 175.985 176.300 0.107 0.000 0.601 211 R CA -0.472 55.750 56.100 0.203 0.000 1.800 211 R CB -0.740 29.567 30.300 0.011 0.000 0.620 211 R HN 0.716 nan 8.270 nan 0.000 0.671 212 N N 0.532 119.265 118.700 0.054 0.000 4.088 212 N HA -0.143 4.597 4.740 -0.000 0.000 0.318 212 N C -1.235 174.306 175.510 0.052 0.000 2.184 212 N CA 0.819 53.891 53.050 0.037 0.000 3.032 212 N CB -0.128 38.370 38.487 0.019 0.000 0.280 212 N HN 0.799 nan 8.380 nan 0.000 0.793 213 E N -1.936 118.288 120.200 0.039 0.000 2.645 213 E HA -0.236 4.114 4.350 -0.000 0.000 0.282 213 E C 0.502 177.128 176.600 0.043 0.000 1.013 213 E CA 0.981 57.403 56.400 0.036 0.000 0.842 213 E CB -2.260 27.460 29.700 0.034 0.000 1.396 213 E HN 1.449 nan 8.360 nan 0.000 0.404 214 C N 0.000 119.330 119.300 0.049 0.000 2.653 214 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 214 C CA 0.000 59.049 59.018 0.052 0.000 1.963 214 C CB 0.000 27.762 27.740 0.037 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568