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 1loc_1_E DATA FIRST_RESID 1 DATA SEQUENCE TETTSFSITK FGPDQQNLIF QGDGYTTKER LTLTKAVRNT VGRALYSSPI DATA SEQUENCE HIWDSKTGNV ANFVTSFTFV IDAPNSYNVA DGFTFFIAPV DTKPQTGGGY DATA SEQUENCE LGVFNSKDYD KTSQTVAVEF DTFYNTAWDP SNGDRHIGID VNSIKSINTK DATA SEQUENCE SWALQNGKEA NVVIAFNAAT NVLTVSLTYP 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.723 174.700 0.039 0.000 1.109 1 T CA 0.000 62.118 62.100 0.029 0.000 1.349 1 T CB 0.000 68.885 68.868 0.027 0.000 0.612 2 E N 0.793 121.020 120.200 0.045 0.000 2.292 2 E HA 0.675 5.031 4.350 0.011 0.000 0.272 2 E C -1.133 175.506 176.600 0.065 0.000 0.881 2 E CA -0.790 55.648 56.400 0.064 0.000 0.754 2 E CB 2.436 32.191 29.700 0.092 0.000 1.201 2 E HN 0.435 nan 8.360 nan 0.000 0.425 3 T N 1.311 115.906 114.554 0.068 0.000 2.893 3 T HA 0.522 4.878 4.350 0.011 0.000 0.293 3 T C -1.103 173.646 174.700 0.082 0.000 1.027 3 T CA -0.449 61.693 62.100 0.069 0.000 0.988 3 T CB 1.739 70.639 68.868 0.053 0.000 1.043 3 T HN 0.312 nan 8.240 nan 0.000 0.461 4 T N 2.651 117.260 114.554 0.091 0.000 2.937 4 T HA 0.652 5.009 4.350 0.011 0.000 0.297 4 T C -1.042 173.711 174.700 0.089 0.000 0.991 4 T CA -0.670 61.502 62.100 0.121 0.000 0.990 4 T CB 1.320 70.283 68.868 0.159 0.000 0.991 4 T HN 0.522 nan 8.240 nan 0.000 0.440 5 S N 2.683 118.437 115.700 0.091 0.000 2.549 5 S HA 0.928 5.404 4.470 0.011 0.000 0.280 5 S C -1.202 173.443 174.600 0.076 0.000 1.109 5 S CA -1.007 57.193 58.200 -0.001 0.000 0.905 5 S CB 1.419 64.612 63.200 -0.011 0.000 1.081 5 S HN 0.768 nan 8.310 nan 0.000 0.477 6 F N -1.054 118.800 119.950 -0.161 0.000 2.719 6 F HA 0.853 5.386 4.527 0.010 0.000 0.309 6 F C -0.971 174.749 175.800 -0.134 0.000 1.138 6 F CA -0.886 57.017 58.000 -0.162 0.000 0.943 6 F CB 1.032 39.833 39.000 -0.331 0.000 1.304 6 F HN 0.609 nan 8.300 nan 0.000 0.445 7 S N 1.669 117.402 115.700 0.054 0.000 2.548 7 S HA 0.853 5.330 4.470 0.011 0.000 0.276 7 S C -1.466 173.153 174.600 0.030 0.000 1.129 7 S CA -0.673 57.508 58.200 -0.031 0.000 0.931 7 S CB 1.593 64.758 63.200 -0.058 0.000 1.068 7 S HN 0.847 nan 8.310 nan 0.000 0.480 8 I N 2.468 123.016 120.570 -0.038 0.000 2.517 8 I HA 0.281 4.458 4.170 0.011 0.000 0.280 8 I C 0.579 176.541 176.117 -0.258 0.000 1.061 8 I CA -0.473 60.704 61.300 -0.206 0.000 1.091 8 I CB 1.977 39.716 38.000 -0.434 0.000 1.205 8 I HN 0.762 nan 8.210 nan 0.000 0.459 9 T N 3.548 118.003 114.554 -0.165 0.000 3.088 9 T HA 0.060 4.416 4.350 0.011 0.000 0.259 9 T C 0.377 175.017 174.700 -0.100 0.000 1.122 9 T CA 1.043 63.086 62.100 -0.096 0.000 1.095 9 T CB -0.038 68.800 68.868 -0.050 0.000 0.930 9 T HN 0.469 nan 8.240 nan 0.000 0.508 10 K N 0.272 120.560 120.400 -0.186 0.000 2.571 10 K HA 0.403 4.730 4.320 0.011 0.000 0.252 10 K C -1.712 174.785 176.600 -0.171 0.000 0.956 10 K CA -0.630 55.615 56.287 -0.070 0.000 0.822 10 K CB 0.775 33.272 32.500 -0.004 0.000 1.286 10 K HN -0.115 nan 8.250 nan 0.000 0.439 11 F N 1.362 121.358 119.950 0.076 0.000 2.370 11 F HA 0.663 5.196 4.527 0.010 0.000 0.324 11 F C 1.285 177.130 175.800 0.075 0.000 1.116 11 F CA 0.501 58.554 58.000 0.089 0.000 1.123 11 F CB 1.819 40.878 39.000 0.099 0.000 1.238 11 F HN 0.604 nan 8.300 nan 0.000 0.536 12 G N 0.504 109.452 108.800 0.247 0.000 2.680 12 G HA2 0.467 4.433 3.960 0.011 0.000 0.290 12 G HA3 0.467 4.433 3.960 0.011 0.000 0.290 12 G C -2.460 172.539 174.900 0.165 0.000 1.355 12 G CA -1.321 43.876 45.100 0.162 0.000 0.903 12 G HN 0.343 nan 8.290 nan 0.000 0.474 13 P HA 0.009 nan 4.420 nan 0.000 0.230 13 P C -0.239 177.117 177.300 0.093 0.000 1.158 13 P CA 0.980 64.138 63.100 0.097 0.000 0.769 13 P CB 0.569 32.312 31.700 0.072 0.000 0.807 14 D N 0.231 120.694 120.400 0.106 0.000 2.441 14 D HA 0.158 4.804 4.640 0.011 0.000 0.287 14 D C -0.607 175.779 176.300 0.144 0.000 1.198 14 D CA -0.393 53.670 54.000 0.105 0.000 0.894 14 D CB -0.026 40.817 40.800 0.071 0.000 1.070 14 D HN -0.266 nan 8.370 nan 0.000 0.499 15 Q N 1.832 121.771 119.800 0.231 0.000 2.673 15 Q HA 0.208 4.554 4.340 0.011 0.000 0.224 15 Q C 0.811 176.931 176.000 0.200 0.000 1.226 15 Q CA -0.004 55.948 55.803 0.248 0.000 1.019 15 Q CB 0.581 29.564 28.738 0.407 0.000 1.312 15 Q HN 0.393 nan 8.270 nan 0.000 0.566 16 Q N 0.636 120.499 119.800 0.106 0.000 2.364 16 Q HA -0.106 4.240 4.340 0.011 0.000 0.207 16 Q C 0.602 176.577 176.000 -0.043 0.000 0.970 16 Q CA 1.004 56.834 55.803 0.046 0.000 0.888 16 Q CB 0.278 29.029 28.738 0.021 0.000 0.951 16 Q HN 0.626 nan 8.270 nan 0.000 0.469 17 N N -0.180 118.479 118.700 -0.069 0.000 2.370 17 N HA 0.010 4.756 4.740 0.011 0.000 0.198 17 N C -0.424 174.918 175.510 -0.281 0.000 1.156 17 N CA 0.203 53.134 53.050 -0.198 0.000 0.839 17 N CB 0.229 38.634 38.487 -0.137 0.000 0.989 17 N HN 0.023 nan 8.380 nan 0.000 0.468 18 L N 0.542 121.619 121.223 -0.242 0.000 2.341 18 L HA 0.566 4.912 4.340 0.011 0.000 0.267 18 L C -0.433 176.115 176.870 -0.536 0.000 1.009 18 L CA -1.008 53.580 54.840 -0.421 0.000 0.819 18 L CB 2.064 43.813 42.059 -0.517 0.000 1.323 18 L HN -0.033 nan 8.230 nan 0.000 0.425 19 I N 2.430 122.685 120.570 -0.525 0.000 2.339 19 I HA 0.341 4.518 4.170 0.011 0.000 0.290 19 I C -0.992 174.854 176.117 -0.451 0.000 0.994 19 I CA -0.229 60.850 61.300 -0.370 0.000 1.191 19 I CB 0.949 38.817 38.000 -0.220 0.000 1.343 19 I HN 0.269 nan 8.210 nan 0.000 0.458 20 F N 4.905 124.852 119.950 -0.004 0.000 2.420 20 F HA 0.525 5.059 4.527 0.012 0.000 0.342 20 F C 0.342 176.150 175.800 0.013 0.000 1.113 20 F CA -0.401 57.608 58.000 0.015 0.000 1.059 20 F CB 1.196 40.218 39.000 0.037 0.000 1.128 20 F HN 0.369 nan 8.300 nan 0.000 0.475 21 Q N 0.937 120.849 119.800 0.187 0.000 2.433 21 Q HA 0.617 4.964 4.340 0.011 0.000 0.279 21 Q C 0.508 176.573 176.000 0.109 0.000 1.105 21 Q CA -0.501 55.368 55.803 0.110 0.000 0.815 21 Q CB 2.568 31.341 28.738 0.059 0.000 1.403 21 Q HN 0.875 nan 8.270 nan 0.000 0.435 22 G N 1.760 110.602 108.800 0.071 0.000 2.591 22 G HA2 -0.317 3.650 3.960 0.011 0.000 0.298 22 G HA3 -0.317 3.650 3.960 0.011 0.000 0.298 22 G C -0.071 174.876 174.900 0.079 0.000 1.195 22 G CA 0.491 45.627 45.100 0.060 0.000 0.989 22 G HN 0.740 nan 8.290 nan 0.000 0.551 23 D N 2.172 122.628 120.400 0.093 0.000 2.368 23 D HA 0.344 4.990 4.640 0.011 0.000 0.218 23 D C 1.347 177.762 176.300 0.191 0.000 1.112 23 D CA 0.821 54.891 54.000 0.115 0.000 0.834 23 D CB -0.209 40.655 40.800 0.107 0.000 0.953 23 D HN 0.697 nan 8.370 nan 0.000 0.505 24 G N 0.865 109.776 108.800 0.185 0.000 2.441 24 G HA2 0.332 4.298 3.960 0.011 0.000 0.243 24 G HA3 0.332 4.298 3.960 0.011 0.000 0.243 24 G C -0.508 174.480 174.900 0.147 0.000 1.281 24 G CA 0.092 45.315 45.100 0.205 0.000 0.854 24 G HN 0.157 nan 8.290 nan 0.000 0.560 25 Y N -1.856 118.333 120.300 -0.185 0.000 2.713 25 Y HA 0.691 5.247 4.550 0.011 0.000 0.335 25 Y C -0.523 175.178 175.900 -0.331 0.000 1.222 25 Y CA -1.465 56.299 58.100 -0.561 0.000 1.061 25 Y CB 0.575 38.811 38.460 -0.373 0.000 1.314 25 Y HN 0.483 nan 8.280 nan 0.000 0.453 26 T N 1.594 115.965 114.554 -0.304 0.000 2.824 26 T HA 0.531 4.888 4.350 0.011 0.000 0.280 26 T C -0.902 173.799 174.700 0.001 0.000 0.995 26 T CA -0.466 61.551 62.100 -0.138 0.000 1.009 26 T CB 1.240 70.160 68.868 0.087 0.000 0.955 26 T HN 0.769 nan 8.240 nan 0.000 0.452 27 T N 5.116 119.646 114.554 -0.039 0.000 3.135 27 T HA 0.302 4.658 4.350 0.011 0.000 0.357 27 T C -0.854 173.882 174.700 0.060 0.000 1.112 27 T CA -0.811 61.340 62.100 0.084 0.000 1.290 27 T CB -0.559 68.412 68.868 0.172 0.000 1.018 27 T HN 0.865 nan 8.240 nan 0.000 0.527 28 K N 3.910 124.365 120.400 0.090 0.000 6.310 28 K HA -0.261 4.066 4.320 0.011 0.000 0.657 28 K C 0.249 176.911 176.600 0.103 0.000 2.391 28 K CA 1.596 57.941 56.287 0.096 0.000 1.744 28 K CB -0.582 31.962 32.500 0.073 0.000 1.874 28 K HN 0.762 nan 8.250 nan 0.000 0.277 29 E N -0.623 119.656 120.200 0.132 0.000 5.229 29 E HA -0.312 4.045 4.350 0.011 0.000 0.167 29 E C -0.004 176.737 176.600 0.235 0.000 1.240 29 E CA 2.326 58.816 56.400 0.150 0.000 2.124 29 E CB -0.798 28.960 29.700 0.098 0.000 1.848 29 E HN 0.847 nan 8.360 nan 0.000 0.388 30 R N 0.480 121.071 120.500 0.151 0.000 2.778 30 R HA 0.540 4.886 4.340 0.011 0.000 0.277 30 R C -0.507 175.688 176.300 -0.175 0.000 0.977 30 R CA -0.878 55.255 56.100 0.056 0.000 0.950 30 R CB 1.342 31.626 30.300 -0.028 0.000 1.165 30 R HN 0.023 nan 8.270 nan 0.000 0.474 31 L N 1.931 122.843 121.223 -0.519 0.000 2.255 31 L HA 0.315 4.661 4.340 0.011 0.000 0.289 31 L C -0.398 176.258 176.870 -0.357 0.000 1.046 31 L CA 0.312 54.794 54.840 -0.596 0.000 0.816 31 L CB 1.300 42.717 42.059 -1.070 0.000 1.197 31 L HN 0.665 nan 8.230 nan 0.000 0.427 32 T N 4.096 118.407 114.554 -0.405 0.000 2.758 32 T HA 0.416 4.772 4.350 0.011 0.000 0.285 32 T C 1.034 175.611 174.700 -0.204 0.000 0.981 32 T CA -0.588 61.319 62.100 -0.321 0.000 0.965 32 T CB 0.614 69.233 68.868 -0.416 0.000 0.927 32 T HN 0.669 nan 8.240 nan 0.000 0.448 33 L N 3.068 124.263 121.223 -0.046 0.000 2.202 33 L HA 0.277 4.623 4.340 0.011 0.000 0.205 33 L C 1.313 178.229 176.870 0.076 0.000 1.083 33 L CA 0.410 55.283 54.840 0.055 0.000 0.790 33 L CB 0.057 42.199 42.059 0.137 0.000 0.942 33 L HN 0.635 nan 8.230 nan 0.000 0.452 34 T N -0.429 114.165 114.554 0.067 0.000 2.916 34 T HA 0.339 4.695 4.350 0.011 0.000 0.305 34 T C -0.649 174.087 174.700 0.061 0.000 1.119 34 T CA -0.767 61.381 62.100 0.080 0.000 1.008 34 T CB 2.213 71.140 68.868 0.098 0.000 1.129 34 T HN -0.155 nan 8.240 nan 0.000 0.480 35 K N 1.196 121.641 120.400 0.076 0.000 2.109 35 K HA 0.615 4.942 4.320 0.011 0.000 0.243 35 K C 0.165 176.800 176.600 0.057 0.000 1.006 35 K CA -0.689 55.638 56.287 0.067 0.000 0.917 35 K CB 0.920 33.472 32.500 0.087 0.000 1.081 35 K HN 0.639 nan 8.250 nan 0.000 0.468 36 A N 1.432 124.280 122.820 0.046 0.000 3.048 36 A HA 0.247 4.573 4.320 0.011 0.000 0.264 36 A C -0.146 177.461 177.584 0.038 0.000 1.796 36 A CA -0.113 51.950 52.037 0.042 0.000 1.445 36 A CB -0.542 18.477 19.000 0.032 0.000 1.074 36 A HN 0.318 nan 8.150 nan 0.000 0.621 37 V N 1.792 121.731 119.914 0.041 0.000 3.160 37 V HA 0.738 4.864 4.120 0.011 0.000 0.310 37 V C -0.369 175.744 176.094 0.032 0.000 1.181 37 V CA -1.091 61.230 62.300 0.034 0.000 1.047 37 V CB 2.340 34.184 31.823 0.035 0.000 1.068 37 V HN 0.926 nan 8.190 nan 0.000 0.441 38 R N 1.658 122.172 120.500 0.024 0.000 2.758 38 R HA 0.591 4.937 4.340 0.011 0.000 0.265 38 R C -0.012 176.299 176.300 0.017 0.000 1.016 38 R CA 0.057 56.167 56.100 0.017 0.000 1.040 38 R CB 0.610 30.915 30.300 0.009 0.000 1.152 38 R HN 0.786 nan 8.270 nan 0.000 0.503 39 N N -0.183 118.525 118.700 0.013 0.000 2.714 39 N HA -0.220 4.526 4.740 0.011 0.000 0.253 39 N C -1.282 174.243 175.510 0.025 0.000 1.024 39 N CA 1.390 54.449 53.050 0.016 0.000 0.726 39 N CB -0.796 37.698 38.487 0.012 0.000 0.908 39 N HN 0.863 nan 8.380 nan 0.000 0.542 40 T N -3.519 111.056 114.554 0.034 0.000 2.908 40 T HA 0.773 5.129 4.350 0.011 0.000 0.290 40 T C -0.259 174.471 174.700 0.050 0.000 1.034 40 T CA -0.788 61.337 62.100 0.042 0.000 1.010 40 T CB 2.409 71.307 68.868 0.050 0.000 1.068 40 T HN -0.060 nan 8.240 nan 0.000 0.481 41 V N 0.727 120.671 119.914 0.049 0.000 2.656 41 V HA 0.894 5.020 4.120 0.011 0.000 0.307 41 V C 0.409 176.541 176.094 0.063 0.000 1.051 41 V CA -0.658 61.671 62.300 0.048 0.000 0.893 41 V CB 1.697 33.535 31.823 0.025 0.000 0.999 41 V HN 1.394 nan 8.190 nan 0.000 0.426 42 G N 3.643 112.488 108.800 0.076 0.000 2.731 42 G HA2 0.762 4.728 3.960 0.011 0.000 0.298 42 G HA3 0.762 4.728 3.960 0.011 0.000 0.298 42 G C -1.202 173.757 174.900 0.099 0.000 1.424 42 G CA -0.819 44.340 45.100 0.098 0.000 1.029 42 G HN 0.604 nan 8.290 nan 0.000 0.518 43 R N 0.181 120.748 120.500 0.111 0.000 2.837 43 R HA 0.862 5.208 4.340 0.011 0.000 0.271 43 R C -1.065 175.303 176.300 0.113 0.000 0.993 43 R CA -1.069 55.101 56.100 0.117 0.000 0.931 43 R CB 2.595 32.970 30.300 0.124 0.000 1.206 43 R HN 0.787 nan 8.270 nan 0.000 0.474 44 A N 2.064 124.909 122.820 0.042 0.000 2.427 44 A HA 0.676 5.003 4.320 0.011 0.000 0.298 44 A C -1.260 176.221 177.584 -0.171 0.000 1.036 44 A CA -0.683 51.296 52.037 -0.097 0.000 0.701 44 A CB 1.240 20.193 19.000 -0.079 0.000 1.250 44 A HN 0.530 nan 8.150 nan 0.000 0.412 45 L N 1.446 122.524 121.223 -0.243 0.000 2.370 45 L HA 0.495 4.841 4.340 0.011 0.000 0.266 45 L C -0.534 176.211 176.870 -0.208 0.000 1.002 45 L CA -0.928 53.764 54.840 -0.247 0.000 0.818 45 L CB 1.733 43.651 42.059 -0.236 0.000 1.325 45 L HN 0.773 nan 8.230 nan 0.000 0.418 46 Y N 0.607 120.729 120.300 -0.297 0.000 2.411 46 Y HA 0.025 4.581 4.550 0.010 0.000 0.333 46 Y C 1.497 177.211 175.900 -0.310 0.000 1.186 46 Y CA 0.073 57.948 58.100 -0.374 0.000 1.381 46 Y CB 1.449 39.626 38.460 -0.471 0.000 1.273 46 Y HN 0.756 nan 8.280 nan 0.000 0.546 47 S N 1.451 116.612 115.700 -0.899 0.000 2.402 47 S HA -0.079 4.397 4.470 0.011 0.000 0.229 47 S C 1.017 175.284 174.600 -0.554 0.000 1.021 47 S CA 0.600 58.425 58.200 -0.624 0.000 0.974 47 S CB -0.494 62.382 63.200 -0.540 0.000 0.800 47 S HN 0.561 nan 8.310 nan 0.000 0.484 48 S N 3.105 118.367 115.700 -0.729 0.000 2.545 48 S HA 0.456 4.932 4.470 0.011 0.000 0.275 48 S C -2.653 171.872 174.600 -0.125 0.000 1.299 48 S CA -1.634 56.380 58.200 -0.309 0.000 1.048 48 S CB 0.054 63.152 63.200 -0.171 0.000 0.938 48 S HN 0.140 nan 8.310 nan 0.000 0.496 49 P HA 0.203 nan 4.420 nan 0.000 0.267 49 P C -0.657 176.639 177.300 -0.007 0.000 1.200 49 P CA -0.155 62.905 63.100 -0.067 0.000 0.772 49 P CB 0.174 31.818 31.700 -0.093 0.000 0.855 50 I N -1.295 119.280 120.570 0.007 0.000 2.530 50 I HA 0.387 4.563 4.170 0.011 0.000 0.297 50 I C -0.503 175.655 176.117 0.068 0.000 1.011 50 I CA -0.621 60.711 61.300 0.054 0.000 1.107 50 I CB 1.744 39.782 38.000 0.063 0.000 1.285 50 I HN 0.313 nan 8.210 nan 0.000 0.436 51 H N 5.291 124.352 119.070 -0.015 0.000 2.911 51 H HA 0.302 4.867 4.556 0.015 0.000 0.273 51 H C 0.476 175.805 175.328 0.001 0.000 1.157 51 H CA -0.358 55.665 56.048 -0.041 0.000 1.402 51 H CB 1.218 30.961 29.762 -0.033 0.000 1.463 51 H HN 0.839 nan 8.280 nan 0.000 0.475 52 I N 6.498 127.147 120.570 0.131 0.000 3.035 52 I HA 0.048 4.225 4.170 0.011 0.000 0.271 52 I C -0.337 175.916 176.117 0.226 0.000 1.190 52 I CA 0.211 61.606 61.300 0.158 0.000 1.472 52 I CB 0.237 38.327 38.000 0.150 0.000 1.116 52 I HN 0.546 nan 8.210 nan 0.000 0.443 53 W N -0.686 120.621 121.300 0.012 0.000 3.005 53 W HA 0.509 5.171 4.660 0.003 0.000 0.343 53 W C -1.925 174.546 176.519 -0.079 0.000 1.243 53 W CA -1.138 56.187 57.345 -0.033 0.000 1.186 53 W CB 0.221 29.704 29.460 0.038 0.000 1.453 53 W HN -0.120 nan 8.180 nan 0.000 0.575 54 D N -0.008 120.426 120.400 0.056 0.000 2.787 54 D HA 0.360 5.006 4.640 0.011 0.000 0.246 54 D C 0.741 177.135 176.300 0.157 0.000 1.150 54 D CA -0.289 53.678 54.000 -0.054 0.000 0.864 54 D CB 2.436 43.166 40.800 -0.116 0.000 1.481 54 D HN 0.329 nan 8.370 nan 0.000 0.509 55 S N 3.086 118.821 115.700 0.058 0.000 2.461 55 S HA -0.065 4.411 4.470 0.011 0.000 0.228 55 S C 1.441 176.126 174.600 0.142 0.000 1.005 55 S CA 0.184 58.516 58.200 0.219 0.000 0.942 55 S CB -0.055 63.240 63.200 0.159 0.000 0.776 55 S HN 0.394 nan 8.310 nan 0.000 0.514 56 K N 1.788 122.240 120.400 0.087 0.000 2.211 56 K HA -0.000 4.326 4.320 0.011 0.000 0.203 56 K C 2.030 178.673 176.600 0.072 0.000 1.050 56 K CA 1.696 58.024 56.287 0.068 0.000 0.945 56 K CB -0.755 31.775 32.500 0.050 0.000 0.732 56 K HN 0.784 nan 8.250 nan 0.000 0.451 57 T N -5.343 109.262 114.554 0.085 0.000 2.969 57 T HA 0.270 4.626 4.350 0.011 0.000 0.258 57 T C 1.383 176.141 174.700 0.097 0.000 0.962 57 T CA 0.630 62.775 62.100 0.075 0.000 0.903 57 T CB 0.645 69.547 68.868 0.056 0.000 1.177 57 T HN 0.215 nan 8.240 nan 0.000 0.511 58 G N 2.079 110.972 108.800 0.154 0.000 2.184 58 G HA2 -0.257 3.709 3.960 0.011 0.000 0.264 58 G HA3 -0.257 3.709 3.960 0.011 0.000 0.264 58 G C -0.118 174.878 174.900 0.161 0.000 0.975 58 G CA -0.010 45.196 45.100 0.177 0.000 0.642 58 G HN 0.651 nan 8.290 nan 0.000 0.536 59 N N -0.160 118.625 118.700 0.141 0.000 2.508 59 N HA 0.493 5.240 4.740 0.011 0.000 0.264 59 N C 0.185 175.807 175.510 0.186 0.000 1.216 59 N CA 0.193 53.316 53.050 0.120 0.000 0.943 59 N CB 1.546 40.076 38.487 0.072 0.000 1.113 59 N HN 0.255 nan 8.380 nan 0.000 0.447 60 V N 0.349 120.375 119.914 0.186 0.000 2.823 60 V HA 0.710 4.836 4.120 0.011 0.000 0.312 60 V C 0.220 176.461 176.094 0.244 0.000 1.072 60 V CA -1.212 61.249 62.300 0.269 0.000 0.937 60 V CB 1.691 33.686 31.823 0.286 0.000 1.013 60 V HN 0.780 nan 8.190 nan 0.000 0.430 61 A N 3.214 126.202 122.820 0.281 0.000 2.332 61 A HA 0.535 4.861 4.320 0.011 0.000 0.258 61 A C 0.112 177.914 177.584 0.363 0.000 1.087 61 A CA -0.466 51.731 52.037 0.266 0.000 0.802 61 A CB 0.132 19.286 19.000 0.256 0.000 1.042 61 A HN 0.837 nan 8.150 nan 0.000 0.489 62 N N -0.066 118.782 118.700 0.247 0.000 2.508 62 N HA 0.690 5.436 4.740 0.011 0.000 0.285 62 N C -0.967 174.714 175.510 0.285 0.000 1.144 62 N CA 0.268 53.432 53.050 0.191 0.000 0.978 62 N CB 1.417 39.941 38.487 0.063 0.000 1.180 62 N HN 0.610 nan 8.380 nan 0.000 0.484 63 F N -1.669 118.383 119.950 0.170 0.000 2.693 63 F HA 0.676 5.208 4.527 0.008 0.000 0.309 63 F C -1.473 174.367 175.800 0.067 0.000 1.129 63 F CA -1.076 56.986 58.000 0.103 0.000 0.948 63 F CB 0.808 39.877 39.000 0.115 0.000 1.315 63 F HN 0.161 nan 8.300 nan 0.000 0.447 64 V N 0.744 120.846 119.914 0.313 0.000 2.888 64 V HA 0.826 4.952 4.120 0.011 0.000 0.309 64 V C -1.517 174.654 176.094 0.129 0.000 1.114 64 V CA 0.130 62.524 62.300 0.157 0.000 0.940 64 V CB 2.165 34.002 31.823 0.024 0.000 1.021 64 V HN 1.305 nan 8.190 nan 0.000 0.426 65 T N 3.573 118.152 114.554 0.042 0.000 2.903 65 T HA 0.708 5.064 4.350 0.011 0.000 0.299 65 T C -1.321 173.346 174.700 -0.055 0.000 1.093 65 T CA -0.153 61.911 62.100 -0.059 0.000 1.002 65 T CB 1.755 70.506 68.868 -0.194 0.000 1.127 65 T HN 1.034 nan 8.240 nan 0.000 0.488 66 S N 2.305 117.995 115.700 -0.016 0.000 2.547 66 S HA 0.881 5.358 4.470 0.011 0.000 0.281 66 S C -1.676 172.987 174.600 0.105 0.000 1.118 66 S CA -0.688 57.476 58.200 -0.060 0.000 0.947 66 S CB 0.403 63.560 63.200 -0.072 0.000 1.053 66 S HN 0.622 nan 8.310 nan 0.000 0.482 67 F N 0.218 120.166 119.950 -0.004 0.000 2.654 67 F HA 0.742 5.275 4.527 0.009 0.000 0.308 67 F C -0.444 175.414 175.800 0.096 0.000 1.108 67 F CA -0.918 57.124 58.000 0.069 0.000 0.957 67 F CB 1.096 40.171 39.000 0.125 0.000 1.309 67 F HN 0.426 nan 8.300 nan 0.000 0.446 68 T N 0.454 115.187 114.554 0.298 0.000 2.823 68 T HA 0.810 5.166 4.350 0.011 0.000 0.279 68 T C -0.953 173.940 174.700 0.323 0.000 0.998 68 T CA -0.478 61.742 62.100 0.200 0.000 0.994 68 T CB 1.621 70.540 68.868 0.087 0.000 0.960 68 T HN 1.004 nan 8.240 nan 0.000 0.448 69 F N 0.660 120.595 119.950 -0.024 0.000 2.691 69 F HA 0.930 5.464 4.527 0.011 0.000 0.334 69 F C -1.883 173.839 175.800 -0.130 0.000 1.107 69 F CA -1.867 56.056 58.000 -0.128 0.000 0.991 69 F CB 0.957 39.722 39.000 -0.391 0.000 1.400 69 F HN 0.498 nan 8.300 nan 0.000 0.503 70 V N 1.961 121.714 119.914 -0.269 0.000 2.851 70 V HA 0.443 4.570 4.120 0.011 0.000 0.307 70 V C -0.771 175.243 176.094 -0.133 0.000 1.129 70 V CA -0.714 61.437 62.300 -0.249 0.000 0.932 70 V CB 1.932 33.693 31.823 -0.102 0.000 1.024 70 V HN 0.754 nan 8.190 nan 0.000 0.426 71 I N 3.275 123.796 120.570 -0.083 0.000 2.404 71 I HA 0.489 4.665 4.170 0.011 0.000 0.293 71 I C -0.751 175.374 176.117 0.013 0.000 0.992 71 I CA -0.253 61.071 61.300 0.040 0.000 1.149 71 I CB 1.735 39.828 38.000 0.156 0.000 1.315 71 I HN 0.530 nan 8.210 nan 0.000 0.446 72 D N 6.214 126.624 120.400 0.017 0.000 2.420 72 D HA 0.522 5.169 4.640 0.011 0.000 0.255 72 D C -0.805 175.500 176.300 0.008 0.000 1.185 72 D CA -0.050 53.950 54.000 0.000 0.000 0.904 72 D CB 1.967 42.765 40.800 -0.004 0.000 1.102 72 D HN 0.589 nan 8.370 nan 0.000 0.534 73 A N 3.374 126.192 122.820 -0.004 0.000 2.311 73 A HA 0.647 4.974 4.320 0.011 0.000 0.334 73 A C -1.701 175.865 177.584 -0.029 0.000 1.139 73 A CA -1.192 50.843 52.037 -0.003 0.000 0.830 73 A CB 1.147 20.146 19.000 -0.001 0.000 1.234 73 A HN 0.231 nan 8.150 nan 0.000 0.483 74 P HA -0.071 nan 4.420 nan 0.000 0.216 74 P C -0.212 177.040 177.300 -0.080 0.000 1.150 74 P CA 1.830 64.909 63.100 -0.035 0.000 0.837 74 P CB 0.048 31.741 31.700 -0.011 0.000 0.786 75 N N -4.490 114.135 118.700 -0.126 0.000 2.591 75 N HA 0.246 4.992 4.740 0.011 0.000 0.263 75 N C -0.405 174.894 175.510 -0.351 0.000 1.308 75 N CA -0.760 52.121 53.050 -0.280 0.000 0.837 75 N CB 0.443 38.751 38.487 -0.299 0.000 1.548 75 N HN -0.409 nan 8.380 nan 0.000 0.493 76 S N -0.431 114.919 115.700 -0.584 0.000 2.720 76 S HA 0.054 4.530 4.470 0.011 0.000 0.222 76 S C -0.170 174.282 174.600 -0.246 0.000 0.958 76 S CA 0.153 58.116 58.200 -0.396 0.000 0.943 76 S CB -0.797 62.203 63.200 -0.333 0.000 0.779 76 S HN 0.559 nan 8.310 nan 0.000 0.526 77 Y N 0.460 120.764 120.300 0.007 0.000 2.581 77 Y HA 0.356 4.912 4.550 0.011 0.000 0.271 77 Y C 0.666 176.595 175.900 0.048 0.000 1.100 77 Y CA -1.000 57.107 58.100 0.012 0.000 1.281 77 Y CB -0.189 38.276 38.460 0.008 0.000 1.237 77 Y HN 0.159 nan 8.280 nan 0.000 0.514 78 N N 1.350 120.144 118.700 0.157 0.000 3.044 78 N HA 0.355 5.101 4.740 0.011 0.000 0.254 78 N C -1.288 174.307 175.510 0.141 0.000 1.253 78 N CA 0.171 53.323 53.050 0.170 0.000 0.944 78 N CB 1.976 40.549 38.487 0.144 0.000 1.217 78 N HN -0.116 nan 8.380 nan 0.000 0.498 79 V N 0.701 120.724 119.914 0.182 0.000 2.487 79 V HA 0.881 5.008 4.120 0.011 0.000 0.298 79 V C -0.086 176.162 176.094 0.257 0.000 1.028 79 V CA -0.718 61.679 62.300 0.161 0.000 0.860 79 V CB 1.494 33.383 31.823 0.110 0.000 0.991 79 V HN 0.560 nan 8.190 nan 0.000 0.427 80 A N 2.746 125.679 122.820 0.188 0.000 2.609 80 A HA 0.672 4.998 4.320 0.011 0.000 0.291 80 A C -0.044 177.617 177.584 0.129 0.000 1.096 80 A CA -0.367 51.772 52.037 0.169 0.000 0.684 80 A CB 1.770 20.723 19.000 -0.079 0.000 1.282 80 A HN 0.654 nan 8.150 nan 0.000 0.412 81 D N -0.409 120.075 120.400 0.139 0.000 2.388 81 D HA 0.393 5.039 4.640 0.011 0.000 0.208 81 D C 0.877 177.343 176.300 0.277 0.000 1.035 81 D CA 1.828 55.939 54.000 0.186 0.000 0.875 81 D CB 1.067 41.939 40.800 0.119 0.000 0.984 81 D HN 1.245 nan 8.370 nan 0.000 0.508 82 G N 0.257 109.237 108.800 0.299 0.000 2.346 82 G HA2 0.129 4.095 3.960 0.011 0.000 0.294 82 G HA3 0.129 4.095 3.960 0.011 0.000 0.294 82 G C -1.867 173.291 174.900 0.430 0.000 1.294 82 G CA -0.668 44.676 45.100 0.407 0.000 0.962 82 G HN 0.099 nan 8.290 nan 0.000 0.508 83 F N -0.118 119.994 119.950 0.270 0.000 2.613 83 F HA 0.829 5.362 4.527 0.011 0.000 0.310 83 F C -0.533 175.411 175.800 0.240 0.000 1.085 83 F CA -0.291 57.828 58.000 0.199 0.000 0.945 83 F CB 2.494 41.593 39.000 0.165 0.000 1.298 83 F HN 0.705 nan 8.300 nan 0.000 0.455 84 T N 4.987 119.209 114.554 -0.553 0.000 2.893 84 T HA 0.433 4.790 4.350 0.011 0.000 0.293 84 T C -1.855 172.552 174.700 -0.489 0.000 1.027 84 T CA -0.351 61.551 62.100 -0.330 0.000 0.988 84 T CB 1.137 69.918 68.868 -0.145 0.000 1.043 84 T HN 0.491 nan 8.240 nan 0.000 0.461 85 F N 5.751 125.536 119.950 -0.276 0.000 2.408 85 F HA 0.732 5.265 4.527 0.009 0.000 0.344 85 F C -1.096 174.718 175.800 0.024 0.000 1.112 85 F CA -1.237 56.637 58.000 -0.210 0.000 1.096 85 F CB 0.408 39.366 39.000 -0.070 0.000 1.129 85 F HN 0.547 nan 8.300 nan 0.000 0.486 86 F N 4.964 124.304 119.950 -1.016 0.000 2.629 86 F HA 0.797 5.331 4.527 0.011 0.000 0.316 86 F C -1.953 173.396 175.800 -0.751 0.000 1.081 86 F CA -1.754 55.837 58.000 -0.681 0.000 0.954 86 F CB 1.130 39.863 39.000 -0.446 0.000 1.337 86 F HN 0.264 nan 8.300 nan 0.000 0.474 87 I N 2.275 122.670 120.570 -0.292 0.000 2.436 87 I HA 0.794 4.970 4.170 0.011 0.000 0.289 87 I C -0.423 175.658 176.117 -0.059 0.000 1.010 87 I CA -0.742 60.403 61.300 -0.258 0.000 1.098 87 I CB 1.546 39.460 38.000 -0.144 0.000 1.266 87 I HN 1.040 nan 8.210 nan 0.000 0.434 88 A N 6.605 129.388 122.820 -0.062 0.000 2.583 88 A HA 0.894 5.221 4.320 0.011 0.000 0.289 88 A C -2.827 174.740 177.584 -0.028 0.000 1.151 88 A CA -1.375 50.667 52.037 0.009 0.000 0.695 88 A CB 0.800 19.872 19.000 0.122 0.000 1.290 88 A HN 0.442 nan 8.150 nan 0.000 0.419 89 P HA 0.174 nan 4.420 nan 0.000 0.266 89 P C 1.091 178.360 177.300 -0.051 0.000 1.193 89 P CA -0.176 62.904 63.100 -0.034 0.000 0.770 89 P CB 0.423 32.105 31.700 -0.030 0.000 0.836 90 V N 1.664 121.538 119.914 -0.065 0.000 2.370 90 V HA -0.244 3.882 4.120 0.011 0.000 0.252 90 V C 1.403 177.452 176.094 -0.074 0.000 1.068 90 V CA 2.522 64.774 62.300 -0.080 0.000 1.061 90 V CB -1.010 30.761 31.823 -0.086 0.000 0.656 90 V HN 0.736 nan 8.190 nan 0.000 0.455 91 D N -1.361 119.003 120.400 -0.060 0.000 2.427 91 D HA 0.025 4.671 4.640 0.011 0.000 0.224 91 D C 0.810 177.083 176.300 -0.045 0.000 1.157 91 D CA -0.028 53.939 54.000 -0.054 0.000 0.828 91 D CB -0.492 40.278 40.800 -0.050 0.000 0.974 91 D HN 0.278 nan 8.370 nan 0.000 0.498 92 T N 0.891 115.423 114.554 -0.037 0.000 2.905 92 T HA 0.041 4.398 4.350 0.011 0.000 0.299 92 T C 0.032 174.716 174.700 -0.027 0.000 1.024 92 T CA 0.182 62.266 62.100 -0.026 0.000 1.151 92 T CB 0.257 69.142 68.868 0.028 0.000 0.987 92 T HN -0.029 nan 8.240 nan 0.000 0.535 93 K N 4.937 125.307 120.400 -0.050 0.000 2.295 93 K HA 0.484 4.810 4.320 0.011 0.000 0.239 93 K C -2.631 173.921 176.600 -0.080 0.000 0.991 93 K CA -2.494 53.764 56.287 -0.049 0.000 0.845 93 K CB 1.256 33.727 32.500 -0.048 0.000 1.197 93 K HN 0.348 nan 8.250 nan 0.000 0.441 94 P HA 0.045 nan 4.420 nan 0.000 0.264 94 P C -0.057 177.169 177.300 -0.124 0.000 1.193 94 P CA 0.161 63.197 63.100 -0.107 0.000 0.763 94 P CB 0.634 32.298 31.700 -0.059 0.000 0.810 95 Q N 1.053 120.750 119.800 -0.171 0.000 2.782 95 Q HA 0.269 4.615 4.340 0.011 0.000 0.186 95 Q C 0.203 176.136 176.000 -0.112 0.000 1.106 95 Q CA -0.097 55.614 55.803 -0.154 0.000 0.757 95 Q CB -0.605 28.007 28.738 -0.209 0.000 3.979 95 Q HN 0.310 nan 8.270 nan 0.000 0.389 96 T N 1.128 115.613 114.554 -0.115 0.000 2.916 96 T HA 0.333 4.689 4.350 0.011 0.000 0.303 96 T C 0.496 175.230 174.700 0.055 0.000 1.025 96 T CA 0.092 62.146 62.100 -0.076 0.000 1.142 96 T CB 0.463 69.166 68.868 -0.275 0.000 0.947 96 T HN 0.541 nan 8.240 nan 0.000 0.544 97 G N 0.848 109.690 108.800 0.069 0.000 2.489 97 G HA2 0.527 4.493 3.960 0.011 0.000 0.271 97 G HA3 0.527 4.493 3.960 0.011 0.000 0.271 97 G C 0.905 175.908 174.900 0.173 0.000 1.427 97 G CA -0.124 45.032 45.100 0.095 0.000 1.057 97 G HN 1.148 nan 8.290 nan 0.000 0.532 98 G N -0.721 108.148 108.800 0.115 0.000 2.591 98 G HA2 -0.005 3.961 3.960 0.011 0.000 0.298 98 G HA3 -0.005 3.961 3.960 0.011 0.000 0.298 98 G C 1.469 176.444 174.900 0.125 0.000 1.195 98 G CA 1.031 46.188 45.100 0.095 0.000 0.989 98 G HN 1.818 nan 8.290 nan 0.000 0.551 99 G N -1.303 107.578 108.800 0.135 0.000 2.679 99 G HA2 0.209 4.176 3.960 0.011 0.000 0.212 99 G HA3 0.209 4.176 3.960 0.011 0.000 0.212 99 G C 1.273 176.254 174.900 0.136 0.000 1.137 99 G CA 1.488 46.696 45.100 0.179 0.000 0.787 99 G HN 0.581 nan 8.290 nan 0.000 0.534 100 Y N -0.422 119.994 120.300 0.194 0.000 2.511 100 Y HA 0.322 4.878 4.550 0.010 0.000 0.279 100 Y C 1.696 177.639 175.900 0.071 0.000 1.157 100 Y CA -0.364 57.784 58.100 0.081 0.000 1.300 100 Y CB 0.183 38.662 38.460 0.033 0.000 1.052 100 Y HN 0.010 nan 8.280 nan 0.000 0.529 101 L N -0.555 120.774 121.223 0.175 0.000 4.625 101 L HA -0.359 3.987 4.340 0.011 0.000 0.428 101 L C 1.403 178.261 176.870 -0.019 0.000 1.129 101 L CA 0.754 55.650 54.840 0.094 0.000 0.978 101 L CB -1.916 40.206 42.059 0.106 0.000 2.043 101 L HN 0.481 nan 8.230 nan 0.000 0.847 102 G N -1.792 106.991 108.800 -0.028 0.000 2.159 102 G HA2 -0.280 3.686 3.960 0.011 0.000 0.256 102 G HA3 -0.280 3.686 3.960 0.011 0.000 0.256 102 G C 0.421 175.131 174.900 -0.316 0.000 0.977 102 G CA 0.373 45.394 45.100 -0.132 0.000 0.652 102 G HN 0.312 nan 8.290 nan 0.000 0.531 103 V N -1.352 118.331 119.914 -0.385 0.000 3.473 103 V HA 0.536 4.663 4.120 0.011 0.000 0.253 103 V C 0.507 176.077 176.094 -0.873 0.000 1.340 103 V CA 0.988 62.819 62.300 -0.782 0.000 1.103 103 V CB 0.146 31.410 31.823 -0.931 0.000 0.881 103 V HN 0.234 nan 8.190 nan 0.000 0.451 104 F N -0.385 119.479 119.950 -0.143 0.000 2.664 104 F HA 0.539 5.072 4.527 0.010 0.000 0.329 104 F C 0.909 176.627 175.800 -0.137 0.000 1.090 104 F CA -0.852 57.076 58.000 -0.120 0.000 0.978 104 F CB 1.226 40.171 39.000 -0.091 0.000 1.378 104 F HN -0.271 nan 8.300 nan 0.000 0.495 105 N N -0.629 118.082 118.700 0.019 0.000 2.145 105 N HA 0.105 4.852 4.740 0.011 0.000 0.219 105 N C -0.570 174.693 175.510 -0.411 0.000 1.266 105 N CA 0.366 53.227 53.050 -0.314 0.000 0.902 105 N CB 1.378 39.739 38.487 -0.211 0.000 1.078 105 N HN 0.528 nan 8.380 nan 0.000 0.513 106 S N -0.058 115.592 115.700 -0.083 0.000 2.636 106 S HA 0.300 4.776 4.470 0.011 0.000 0.268 106 S C -0.207 174.369 174.600 -0.039 0.000 1.159 106 S CA -0.668 57.552 58.200 0.033 0.000 0.815 106 S CB 1.358 64.541 63.200 -0.028 0.000 1.130 106 S HN 0.097 nan 8.310 nan 0.000 0.471 107 K N -0.038 120.334 120.400 -0.047 0.000 2.393 107 K HA 0.315 4.641 4.320 0.011 0.000 0.193 107 K C -0.387 176.180 176.600 -0.054 0.000 1.026 107 K CA -0.155 56.043 56.287 -0.148 0.000 1.064 107 K CB -0.214 32.306 32.500 0.034 0.000 0.833 107 K HN 0.451 nan 8.250 nan 0.000 0.521 108 D N 1.223 121.619 120.400 -0.007 0.000 2.313 108 D HA -0.006 4.640 4.640 0.011 0.000 0.247 108 D C -0.845 175.475 176.300 0.033 0.000 1.094 108 D CA -0.389 53.631 54.000 0.034 0.000 0.925 108 D CB 0.599 41.427 40.800 0.047 0.000 1.188 108 D HN 0.033 nan 8.370 nan 0.000 0.430 109 Y N 1.260 121.532 120.300 -0.048 0.000 2.632 109 Y HA 0.055 4.611 4.550 0.010 0.000 0.329 109 Y C -0.118 175.769 175.900 -0.022 0.000 1.174 109 Y CA 0.366 58.438 58.100 -0.046 0.000 1.469 109 Y CB 0.482 38.923 38.460 -0.031 0.000 1.242 109 Y HN 0.121 nan 8.280 nan 0.000 0.540 110 D N 5.209 125.345 120.400 -0.440 0.000 2.505 110 D HA 0.145 4.791 4.640 0.011 0.000 0.250 110 D C 0.399 176.459 176.300 -0.399 0.000 1.164 110 D CA -0.698 53.140 54.000 -0.269 0.000 0.870 110 D CB 1.178 41.899 40.800 -0.132 0.000 1.160 110 D HN 0.688 nan 8.370 nan 0.000 0.549 111 K N 1.087 121.360 120.400 -0.211 0.000 2.209 111 K HA -0.151 4.175 4.320 0.011 0.000 0.204 111 K C 1.311 177.878 176.600 -0.054 0.000 1.048 111 K CA 1.799 58.035 56.287 -0.085 0.000 0.940 111 K CB -0.339 32.226 32.500 0.108 0.000 0.729 111 K HN 0.340 nan 8.250 nan 0.000 0.451 112 T N -2.188 112.338 114.554 -0.046 0.000 3.085 112 T HA -0.023 4.333 4.350 0.011 0.000 0.263 112 T C 2.012 176.686 174.700 -0.043 0.000 1.127 112 T CA 0.921 63.004 62.100 -0.028 0.000 1.103 112 T CB -0.086 68.769 68.868 -0.022 0.000 0.921 112 T HN 0.283 nan 8.240 nan 0.000 0.510 113 S N 1.662 117.320 115.700 -0.069 0.000 2.353 113 S HA -0.192 4.284 4.470 0.011 0.000 0.222 113 S C 1.208 175.781 174.600 -0.044 0.000 1.035 113 S CA 1.673 59.841 58.200 -0.055 0.000 1.025 113 S CB -0.710 62.480 63.200 -0.017 0.000 0.902 113 S HN 0.746 nan 8.310 nan 0.000 0.440 114 Q N 0.549 120.332 119.800 -0.028 0.000 2.453 114 Q HA -0.133 4.213 4.340 0.011 0.000 0.294 114 Q C -0.828 175.177 176.000 0.008 0.000 1.295 114 Q CA 0.795 56.603 55.803 0.007 0.000 0.853 114 Q CB -2.265 26.485 28.738 0.021 0.000 1.193 114 Q HN 0.453 nan 8.270 nan 0.000 0.461 115 T N 0.101 114.660 114.554 0.010 0.000 2.848 115 T HA 0.587 4.943 4.350 0.011 0.000 0.285 115 T C -0.441 174.319 174.700 0.100 0.000 0.995 115 T CA -0.424 61.666 62.100 -0.017 0.000 0.970 115 T CB 2.020 70.741 68.868 -0.245 0.000 0.976 115 T HN 0.301 nan 8.240 nan 0.000 0.441 116 V N 0.950 120.923 119.914 0.098 0.000 2.604 116 V HA 1.021 5.147 4.120 0.011 0.000 0.305 116 V C -0.667 175.520 176.094 0.155 0.000 1.043 116 V CA -0.797 61.603 62.300 0.167 0.000 0.888 116 V CB 1.078 32.980 31.823 0.131 0.000 0.995 116 V HN 1.132 nan 8.190 nan 0.000 0.429 117 A N 4.438 127.391 122.820 0.222 0.000 2.454 117 A HA 0.907 5.233 4.320 0.011 0.000 0.302 117 A C -1.045 176.640 177.584 0.169 0.000 1.079 117 A CA -0.701 51.443 52.037 0.178 0.000 0.731 117 A CB 2.275 21.373 19.000 0.165 0.000 1.299 117 A HN 1.445 nan 8.150 nan 0.000 0.413 118 V N 2.438 122.447 119.914 0.157 0.000 2.378 118 V HA 0.413 4.539 4.120 0.011 0.000 0.288 118 V C -0.216 175.820 176.094 -0.097 0.000 1.016 118 V CA -0.388 61.943 62.300 0.052 0.000 0.840 118 V CB 1.161 33.083 31.823 0.165 0.000 0.994 118 V HN 1.023 nan 8.190 nan 0.000 0.431 119 E N 4.098 124.157 120.200 -0.236 0.000 2.202 119 E HA 0.672 5.028 4.350 0.011 0.000 0.272 119 E C -1.550 174.685 176.600 -0.609 0.000 0.951 119 E CA -0.742 55.522 56.400 -0.226 0.000 0.813 119 E CB 1.799 31.481 29.700 -0.030 0.000 1.151 119 E HN 0.419 nan 8.360 nan 0.000 0.398 120 F N 1.587 121.579 119.950 0.070 0.000 2.359 120 F HA 0.228 4.761 4.527 0.010 0.000 0.370 120 F C -0.301 175.699 175.800 0.333 0.000 1.077 120 F CA -0.934 57.103 58.000 0.062 0.000 1.136 120 F CB 1.086 40.127 39.000 0.068 0.000 1.387 120 F HN 0.442 nan 8.300 nan 0.000 0.468 121 D N 1.702 122.289 120.400 0.311 0.000 2.317 121 D HA 0.165 4.811 4.640 0.011 0.000 0.234 121 D C 0.896 177.390 176.300 0.324 0.000 1.112 121 D CA -0.065 54.059 54.000 0.207 0.000 0.840 121 D CB 1.405 42.084 40.800 -0.201 0.000 1.078 121 D HN 0.526 nan 8.370 nan 0.000 0.486 122 T N 0.847 115.623 114.554 0.371 0.000 3.092 122 T HA 0.247 4.604 4.350 0.011 0.000 0.258 122 T C 0.187 175.076 174.700 0.314 0.000 1.031 122 T CA -0.505 61.771 62.100 0.293 0.000 0.925 122 T CB -0.251 68.784 68.868 0.280 0.000 1.036 122 T HN 0.230 nan 8.240 nan 0.000 0.544 123 F N 1.582 121.650 119.950 0.197 0.000 2.588 123 F HA 0.533 5.066 4.527 0.010 0.000 0.314 123 F C -1.652 174.282 175.800 0.222 0.000 1.134 123 F CA -2.233 55.875 58.000 0.181 0.000 0.961 123 F CB 1.431 40.510 39.000 0.132 0.000 1.239 123 F HN 0.088 nan 8.300 nan 0.000 0.448 124 Y N 5.467 125.509 120.300 -0.429 0.000 2.393 124 Y HA 0.412 4.968 4.550 0.010 0.000 0.338 124 Y C -0.961 174.739 175.900 -0.333 0.000 1.029 124 Y CA -0.506 57.411 58.100 -0.306 0.000 1.239 124 Y CB 0.303 38.563 38.460 -0.333 0.000 1.170 124 Y HN 0.583 nan 8.280 nan 0.000 0.515 125 N N 3.244 121.572 118.700 -0.620 0.000 2.443 125 N HA 0.166 4.912 4.740 0.011 0.000 0.269 125 N C 0.676 175.503 175.510 -1.139 0.000 0.985 125 N CA -0.116 52.478 53.050 -0.758 0.000 0.921 125 N CB 1.524 39.418 38.487 -0.987 0.000 1.195 125 N HN 0.680 nan 8.380 nan 0.000 0.492 126 T N -1.236 112.695 114.554 -1.038 0.000 2.867 126 T HA -0.152 4.205 4.350 0.011 0.000 0.268 126 T C 1.860 176.254 174.700 -0.510 0.000 1.057 126 T CA 0.901 62.490 62.100 -0.852 0.000 1.136 126 T CB -0.208 68.367 68.868 -0.489 0.000 0.874 126 T HN 0.444 nan 8.240 nan 0.000 0.466 127 A N 0.869 123.360 122.820 -0.548 0.000 2.076 127 A HA 0.062 4.389 4.320 0.011 0.000 0.220 127 A C 1.883 179.415 177.584 -0.086 0.000 1.160 127 A CA 1.493 53.354 52.037 -0.292 0.000 0.653 127 A CB -0.930 17.914 19.000 -0.260 0.000 0.801 127 A HN 1.044 nan 8.150 nan 0.000 0.455 128 W N -3.170 118.085 121.300 -0.075 0.000 1.607 128 W HA 0.373 5.040 4.660 0.011 0.000 0.182 128 W C -0.940 175.581 176.519 0.003 0.000 0.797 128 W CA -0.495 56.831 57.345 -0.032 0.000 0.869 128 W CB -0.063 29.372 29.460 -0.041 0.000 0.804 128 W HN -0.137 nan 8.180 nan 0.000 0.549 129 D N 4.436 124.784 120.400 -0.086 0.000 2.362 129 D HA 0.174 4.820 4.640 0.011 0.000 0.242 129 D C -1.937 174.450 176.300 0.146 0.000 1.132 129 D CA -1.263 52.826 54.000 0.149 0.000 0.907 129 D CB 0.578 41.499 40.800 0.201 0.000 1.195 129 D HN -0.175 nan 8.370 nan 0.000 0.429 130 P HA 0.003 nan 4.420 nan 0.000 0.265 130 P C 0.406 177.718 177.300 0.021 0.000 1.193 130 P CA 0.008 63.097 63.100 -0.018 0.000 0.765 130 P CB 0.694 32.304 31.700 -0.150 0.000 0.823 131 S N 2.938 118.651 115.700 0.023 0.000 2.387 131 S HA -0.237 4.239 4.470 0.011 0.000 0.230 131 S C 1.499 176.003 174.600 -0.160 0.000 1.035 131 S CA 2.050 60.251 58.200 0.000 0.000 1.014 131 S CB -1.068 62.136 63.200 0.007 0.000 0.836 131 S HN 0.717 nan 8.310 nan 0.000 0.466 132 N N 1.406 120.008 118.700 -0.165 0.000 2.513 132 N HA 0.056 4.802 4.740 0.011 0.000 0.187 132 N C 1.178 176.486 175.510 -0.337 0.000 1.056 132 N CA 1.063 53.995 53.050 -0.197 0.000 0.907 132 N CB -0.851 37.561 38.487 -0.124 0.000 0.954 132 N HN 0.440 nan 8.380 nan 0.000 0.445 133 G N -1.120 107.324 108.800 -0.594 0.000 2.184 133 G HA2 -0.296 3.670 3.960 0.011 0.000 0.264 133 G HA3 -0.296 3.670 3.960 0.011 0.000 0.264 133 G C -0.582 174.091 174.900 -0.377 0.000 0.975 133 G CA 0.410 44.966 45.100 -0.907 0.000 0.642 133 G HN 0.504 nan 8.290 nan 0.000 0.536 134 D N 0.346 120.632 120.400 -0.190 0.000 2.357 134 D HA 0.390 5.036 4.640 0.011 0.000 0.242 134 D C 1.208 177.610 176.300 0.170 0.000 1.153 134 D CA -0.159 53.824 54.000 -0.028 0.000 0.918 134 D CB 0.512 41.316 40.800 0.007 0.000 1.181 134 D HN 0.404 nan 8.370 nan 0.000 0.435 135 R N 1.016 121.631 120.500 0.191 0.000 2.641 135 R HA 0.297 4.644 4.340 0.011 0.000 0.269 135 R C 0.235 176.893 176.300 0.596 0.000 1.074 135 R CA -0.166 56.133 56.100 0.331 0.000 1.133 135 R CB 0.508 30.780 30.300 -0.046 0.000 1.029 135 R HN 0.658 nan 8.270 nan 0.000 0.488 136 H N -0.593 118.807 119.070 0.551 0.000 3.003 136 H HA 0.321 4.883 4.556 0.010 0.000 0.327 136 H C -1.116 174.445 175.328 0.388 0.000 1.353 136 H CA -0.925 55.408 56.048 0.475 0.000 1.142 136 H CB 0.630 30.548 29.762 0.260 0.000 1.864 136 H HN 0.369 nan 8.280 nan 0.000 0.529 137 I N 0.924 121.636 120.570 0.237 0.000 2.392 137 I HA 0.576 4.752 4.170 0.011 0.000 0.295 137 I C 0.661 176.771 176.117 -0.011 0.000 0.985 137 I CA -0.188 61.033 61.300 -0.132 0.000 1.221 137 I CB 1.835 39.715 38.000 -0.200 0.000 1.366 137 I HN 0.776 nan 8.210 nan 0.000 0.467 138 G N 6.053 114.793 108.800 -0.100 0.000 2.612 138 G HA2 0.718 4.684 3.960 0.011 0.000 0.298 138 G HA3 0.718 4.684 3.960 0.011 0.000 0.298 138 G C -1.152 173.732 174.900 -0.026 0.000 1.336 138 G CA -0.528 44.584 45.100 0.020 0.000 0.953 138 G HN 0.442 nan 8.290 nan 0.000 0.482 139 I N 1.815 122.399 120.570 0.023 0.000 2.328 139 I HA 0.231 4.407 4.170 0.011 0.000 0.287 139 I C -0.941 175.205 176.117 0.048 0.000 1.012 139 I CA -0.700 60.627 61.300 0.046 0.000 1.195 139 I CB 1.574 39.611 38.000 0.063 0.000 1.350 139 I HN 0.227 nan 8.210 nan 0.000 0.464 140 D N 6.358 126.795 120.400 0.061 0.000 2.233 140 D HA 0.320 4.967 4.640 0.011 0.000 0.240 140 D C -0.534 175.807 176.300 0.068 0.000 1.074 140 D CA -0.109 53.889 54.000 -0.003 0.000 0.838 140 D CB 2.736 43.516 40.800 -0.034 0.000 1.124 140 D HN 0.159 nan 8.370 nan 0.000 0.475 141 V N 3.274 123.191 119.914 0.006 0.000 2.419 141 V HA 0.298 4.424 4.120 0.011 0.000 0.287 141 V C -0.457 175.626 176.094 -0.018 0.000 1.017 141 V CA -0.545 61.805 62.300 0.082 0.000 0.844 141 V CB 0.367 32.269 31.823 0.132 0.000 1.011 141 V HN 0.589 nan 8.190 nan 0.000 0.429 142 N N 3.066 121.768 118.700 0.003 0.000 2.776 142 N HA -0.157 4.590 4.740 0.011 0.000 0.250 142 N C -0.247 175.041 175.510 -0.371 0.000 1.112 142 N CA 1.537 54.494 53.050 -0.156 0.000 0.733 142 N CB -1.380 36.704 38.487 -0.671 0.000 1.097 142 N HN 1.210 nan 8.380 nan 0.000 0.558 143 S N -1.052 114.151 115.700 -0.828 0.000 2.608 143 S HA 0.369 4.846 4.470 0.011 0.000 0.285 143 S C 0.122 173.876 174.600 -1.410 0.000 1.108 143 S CA -0.652 57.021 58.200 -0.877 0.000 0.858 143 S CB 0.546 63.523 63.200 -0.371 0.000 1.077 143 S HN 0.022 nan 8.310 nan 0.000 0.450 144 I N 2.766 122.705 120.570 -1.051 0.000 3.291 144 I HA 0.317 4.493 4.170 0.011 0.000 0.279 144 I C 0.774 176.492 176.117 -0.665 0.000 1.294 144 I CA 0.839 61.621 61.300 -0.863 0.000 1.428 144 I CB -0.343 37.161 38.000 -0.826 0.000 1.070 144 I HN 0.537 nan 8.210 nan 0.000 0.478 145 K N 1.133 121.245 120.400 -0.480 0.000 2.253 145 K HA 0.276 4.602 4.320 0.011 0.000 0.277 145 K C -0.205 176.334 176.600 -0.101 0.000 1.053 145 K CA -0.280 55.905 56.287 -0.170 0.000 0.892 145 K CB 0.700 33.174 32.500 -0.044 0.000 1.102 145 K HN 0.077 nan 8.250 nan 0.000 0.469 146 S N 4.131 119.830 115.700 -0.003 0.000 2.572 146 S HA 0.042 4.518 4.470 0.011 0.000 0.279 146 S C 1.649 176.265 174.600 0.028 0.000 1.341 146 S CA -0.536 57.673 58.200 0.015 0.000 1.043 146 S CB 0.453 63.706 63.200 0.088 0.000 0.887 146 S HN 0.690 nan 8.310 nan 0.000 0.516 147 I N -0.564 120.024 120.570 0.029 0.000 2.928 147 I HA 0.178 4.354 4.170 0.011 0.000 0.266 147 I C 0.755 176.896 176.117 0.041 0.000 1.234 147 I CA 0.632 61.954 61.300 0.036 0.000 1.483 147 I CB -0.258 37.767 38.000 0.041 0.000 1.097 147 I HN 0.530 nan 8.210 nan 0.000 0.455 148 N N 0.299 119.029 118.700 0.050 0.000 2.935 148 N HA 0.314 5.060 4.740 0.011 0.000 0.248 148 N C -1.241 174.312 175.510 0.071 0.000 1.276 148 N CA -0.129 52.952 53.050 0.052 0.000 0.906 148 N CB 2.047 40.561 38.487 0.045 0.000 1.564 148 N HN 0.191 nan 8.380 nan 0.000 0.500 149 T N -0.737 113.864 114.554 0.079 0.000 2.864 149 T HA 0.603 4.959 4.350 0.011 0.000 0.299 149 T C -1.346 173.419 174.700 0.108 0.000 1.166 149 T CA -0.743 61.429 62.100 0.121 0.000 1.007 149 T CB 2.247 71.198 68.868 0.138 0.000 1.219 149 T HN 0.475 nan 8.240 nan 0.000 0.506 150 K N 0.635 121.127 120.400 0.153 0.000 2.507 150 K HA 0.621 4.948 4.320 0.011 0.000 0.251 150 K C -0.740 176.001 176.600 0.235 0.000 0.943 150 K CA -0.365 56.012 56.287 0.150 0.000 0.794 150 K CB 2.076 34.648 32.500 0.121 0.000 1.188 150 K HN 0.683 nan 8.250 nan 0.000 0.428 151 S N 3.297 119.121 115.700 0.207 0.000 2.549 151 S HA 0.296 4.772 4.470 0.011 0.000 0.283 151 S C -1.119 173.697 174.600 0.360 0.000 1.320 151 S CA -0.196 58.160 58.200 0.259 0.000 1.058 151 S CB -0.039 63.251 63.200 0.150 0.000 0.882 151 S HN 0.580 nan 8.310 nan 0.000 0.498 152 W N 2.670 124.080 121.300 0.184 0.000 2.883 152 W HA 0.663 5.330 4.660 0.012 0.000 0.335 152 W C -1.259 175.374 176.519 0.190 0.000 1.083 152 W CA -1.216 56.250 57.345 0.203 0.000 1.233 152 W CB 0.685 30.299 29.460 0.256 0.000 1.412 152 W HN 0.615 nan 8.180 nan 0.000 0.490 153 A N 7.115 129.937 122.820 0.004 0.000 2.249 153 A HA 0.508 4.834 4.320 0.011 0.000 0.314 153 A C -1.052 176.279 177.584 -0.422 0.000 1.290 153 A CA -0.789 51.119 52.037 -0.215 0.000 0.893 153 A CB 0.580 19.547 19.000 -0.055 0.000 1.165 153 A HN 0.864 nan 8.150 nan 0.000 0.530 154 L N 2.799 123.608 121.223 -0.690 0.000 2.410 154 L HA 0.166 4.512 4.340 0.011 0.000 0.273 154 L C -0.200 176.510 176.870 -0.267 0.000 1.152 154 L CA 0.274 54.787 54.840 -0.545 0.000 0.855 154 L CB 0.739 42.451 42.059 -0.579 0.000 1.129 154 L HN 0.771 nan 8.230 nan 0.000 0.463 155 Q N 4.333 123.977 119.800 -0.259 0.000 2.398 155 Q HA 0.163 4.509 4.340 0.011 0.000 0.251 155 Q C -0.514 175.377 176.000 -0.181 0.000 0.999 155 Q CA -0.528 55.061 55.803 -0.356 0.000 0.874 155 Q CB 1.045 29.344 28.738 -0.731 0.000 1.215 155 Q HN 0.518 nan 8.270 nan 0.000 0.470 156 N N 1.030 119.646 118.700 -0.140 0.000 2.483 156 N HA 0.087 4.833 4.740 0.011 0.000 0.264 156 N C 0.872 176.335 175.510 -0.078 0.000 1.197 156 N CA 1.657 54.653 53.050 -0.090 0.000 0.927 156 N CB 0.526 38.950 38.487 -0.105 0.000 1.065 156 N HN 0.783 nan 8.380 nan 0.000 0.461 157 G N 1.812 110.582 108.800 -0.051 0.000 2.162 157 G HA2 -0.275 3.691 3.960 0.011 0.000 0.260 157 G HA3 -0.275 3.691 3.960 0.011 0.000 0.260 157 G C 0.069 174.942 174.900 -0.044 0.000 0.976 157 G CA 0.363 45.436 45.100 -0.045 0.000 0.655 157 G HN 0.686 nan 8.290 nan 0.000 0.533 158 K N 0.577 120.954 120.400 -0.039 0.000 2.203 158 K HA 0.422 4.749 4.320 0.011 0.000 0.251 158 K C -0.053 176.561 176.600 0.024 0.000 0.944 158 K CA -0.677 55.605 56.287 -0.009 0.000 0.829 158 K CB 1.002 33.473 32.500 -0.048 0.000 1.125 158 K HN 0.334 nan 8.250 nan 0.000 0.430 159 E N 1.248 121.457 120.200 0.015 0.000 2.257 159 E HA 0.205 4.562 4.350 0.011 0.000 0.278 159 E C -0.809 175.757 176.600 -0.058 0.000 1.049 159 E CA -0.345 56.024 56.400 -0.051 0.000 0.876 159 E CB 1.195 30.882 29.700 -0.022 0.000 1.035 159 E HN 0.454 nan 8.360 nan 0.000 0.419 160 A N 4.133 126.770 122.820 -0.305 0.000 2.324 160 A HA 0.490 4.816 4.320 0.011 0.000 0.330 160 A C -0.652 176.753 177.584 -0.298 0.000 1.165 160 A CA -0.883 50.862 52.037 -0.487 0.000 0.813 160 A CB 0.739 19.230 19.000 -0.848 0.000 1.197 160 A HN 0.680 nan 8.150 nan 0.000 0.484 161 N N 0.121 118.665 118.700 -0.259 0.000 2.392 161 N HA 0.554 5.300 4.740 0.011 0.000 0.283 161 N C -1.226 174.128 175.510 -0.259 0.000 1.003 161 N CA -0.371 52.565 53.050 -0.190 0.000 0.892 161 N CB 2.190 40.597 38.487 -0.134 0.000 1.193 161 N HN 0.334 nan 8.380 nan 0.000 0.487 162 V N 2.156 121.821 119.914 -0.415 0.000 2.604 162 V HA 0.518 4.645 4.120 0.011 0.000 0.305 162 V C -0.457 175.335 176.094 -0.502 0.000 1.043 162 V CA -0.771 61.208 62.300 -0.536 0.000 0.888 162 V CB 1.945 33.200 31.823 -0.947 0.000 0.995 162 V HN 0.327 nan 8.190 nan 0.000 0.429 163 V N 5.822 125.567 119.914 -0.281 0.000 2.495 163 V HA 0.587 4.713 4.120 0.011 0.000 0.298 163 V C -0.428 175.589 176.094 -0.129 0.000 1.031 163 V CA -0.453 61.732 62.300 -0.191 0.000 0.871 163 V CB 1.923 33.675 31.823 -0.119 0.000 0.988 163 V HN 0.692 nan 8.190 nan 0.000 0.432 164 I N 3.541 124.056 120.570 -0.093 0.000 2.498 164 I HA 0.820 4.996 4.170 0.011 0.000 0.290 164 I C -0.032 176.075 176.117 -0.017 0.000 1.032 164 I CA -0.528 60.759 61.300 -0.021 0.000 1.073 164 I CB 2.031 40.035 38.000 0.008 0.000 1.251 164 I HN 0.716 nan 8.210 nan 0.000 0.426 165 A N 5.833 128.616 122.820 -0.061 0.000 2.435 165 A HA 0.837 5.163 4.320 0.011 0.000 0.304 165 A C -1.695 175.748 177.584 -0.235 0.000 1.064 165 A CA -0.420 51.529 52.037 -0.147 0.000 0.727 165 A CB 1.616 20.552 19.000 -0.107 0.000 1.284 165 A HN 0.575 nan 8.150 nan 0.000 0.415 166 F N 2.485 122.051 119.950 -0.639 0.000 2.539 166 F HA 0.571 5.103 4.527 0.008 0.000 0.318 166 F C -0.703 174.885 175.800 -0.353 0.000 1.135 166 F CA -0.694 56.957 58.000 -0.582 0.000 0.915 166 F CB 1.805 40.198 39.000 -1.012 0.000 1.176 166 F HN 0.545 nan 8.300 nan 0.000 0.440 167 N N 4.412 122.629 118.700 -0.805 0.000 2.444 167 N HA 0.420 5.166 4.740 0.011 0.000 0.262 167 N C 0.134 175.158 175.510 -0.810 0.000 0.974 167 N CA 0.139 52.854 53.050 -0.558 0.000 0.933 167 N CB 1.918 40.185 38.487 -0.366 0.000 1.137 167 N HN 0.788 nan 8.380 nan 0.000 0.498 168 A N 3.369 125.905 122.820 -0.474 0.000 2.119 168 A HA 0.139 4.465 4.320 0.011 0.000 0.216 168 A C 1.896 179.360 177.584 -0.201 0.000 1.152 168 A CA 1.253 53.107 52.037 -0.306 0.000 0.708 168 A CB -0.420 18.594 19.000 0.023 0.000 0.805 168 A HN 0.729 nan 8.150 nan 0.000 0.460 169 A N -0.116 122.593 122.820 -0.184 0.000 1.930 169 A HA -0.057 4.270 4.320 0.011 0.000 0.217 169 A C 2.203 179.707 177.584 -0.134 0.000 1.175 169 A CA 2.244 54.208 52.037 -0.121 0.000 0.627 169 A CB -0.757 18.182 19.000 -0.102 0.000 0.815 169 A HN 0.728 nan 8.150 nan 0.000 0.443 170 T N -5.281 109.155 114.554 -0.197 0.000 3.044 170 T HA 0.160 4.516 4.350 0.011 0.000 0.260 170 T C 0.511 175.102 174.700 -0.182 0.000 1.019 170 T CA 0.346 62.350 62.100 -0.160 0.000 0.921 170 T CB -0.069 68.711 68.868 -0.145 0.000 1.053 170 T HN 0.380 nan 8.240 nan 0.000 0.533 171 N N 1.123 119.636 118.700 -0.311 0.000 2.714 171 N HA -0.123 4.623 4.740 0.011 0.000 0.250 171 N C -0.127 175.245 175.510 -0.230 0.000 1.117 171 N CA 0.943 53.815 53.050 -0.297 0.000 0.719 171 N CB -1.902 36.600 38.487 0.024 0.000 1.081 171 N HN 0.643 nan 8.380 nan 0.000 0.557 172 V N -0.679 119.031 119.914 -0.339 0.000 2.498 172 V HA 0.491 4.617 4.120 0.011 0.000 0.279 172 V C 0.726 176.753 176.094 -0.112 0.000 1.048 172 V CA -0.908 61.300 62.300 -0.153 0.000 0.967 172 V CB 1.840 33.587 31.823 -0.128 0.000 0.988 172 V HN 0.155 nan 8.190 nan 0.000 0.473 173 L N 4.702 125.979 121.223 0.090 0.000 2.272 173 L HA 0.679 5.025 4.340 0.011 0.000 0.289 173 L C 0.239 177.139 176.870 0.051 0.000 1.032 173 L CA 0.722 55.653 54.840 0.152 0.000 0.810 173 L CB 1.484 43.682 42.059 0.232 0.000 1.205 173 L HN 0.895 nan 8.230 nan 0.000 0.422 174 T N 4.665 119.225 114.554 0.011 0.000 2.829 174 T HA 0.612 4.969 4.350 0.011 0.000 0.280 174 T C -1.095 173.609 174.700 0.007 0.000 0.999 174 T CA -0.390 61.708 62.100 -0.003 0.000 0.983 174 T CB 1.692 70.539 68.868 -0.035 0.000 0.968 174 T HN 0.503 nan 8.240 nan 0.000 0.446 175 V N 2.119 122.040 119.914 0.012 0.000 2.709 175 V HA 0.878 5.005 4.120 0.011 0.000 0.308 175 V C -0.861 175.236 176.094 0.004 0.000 1.062 175 V CA -0.351 61.959 62.300 0.017 0.000 0.901 175 V CB 2.169 34.018 31.823 0.043 0.000 1.003 175 V HN 0.821 nan 8.190 nan 0.000 0.425 176 S N 6.186 121.875 115.700 -0.018 0.000 2.521 176 S HA 0.797 5.273 4.470 0.011 0.000 0.295 176 S C -1.392 173.179 174.600 -0.048 0.000 1.098 176 S CA -0.645 57.539 58.200 -0.027 0.000 0.999 176 S CB 1.498 64.671 63.200 -0.045 0.000 1.034 176 S HN 1.182 nan 8.310 nan 0.000 0.483 177 L N 4.476 125.672 121.223 -0.045 0.000 2.362 177 L HA 0.789 5.135 4.340 0.011 0.000 0.275 177 L C -0.952 175.836 176.870 -0.136 0.000 0.998 177 L CA 0.063 54.832 54.840 -0.118 0.000 0.820 177 L CB 1.157 43.150 42.059 -0.110 0.000 1.270 177 L HN 0.669 nan 8.230 nan 0.000 0.415 178 T N 4.754 119.190 114.554 -0.196 0.000 2.861 178 T HA 0.576 4.932 4.350 0.011 0.000 0.287 178 T C -1.162 173.398 174.700 -0.234 0.000 1.003 178 T CA -0.140 61.877 62.100 -0.138 0.000 0.977 178 T CB 1.103 69.931 68.868 -0.067 0.000 0.996 178 T HN 0.382 nan 8.240 nan 0.000 0.448 179 Y N 2.993 123.311 120.300 0.030 0.000 2.360 179 Y HA 0.453 5.010 4.550 0.011 0.000 0.337 179 Y C -1.308 174.597 175.900 0.008 0.000 1.039 179 Y CA -2.083 56.026 58.100 0.015 0.000 1.109 179 Y CB 0.561 39.041 38.460 0.034 0.000 1.201 179 Y HN 0.487 nan 8.280 nan 0.000 0.458 180 P HA 0.000 nan 4.420 nan 0.000 0.216 180 P CA 0.000 63.149 63.100 0.082 0.000 0.800 180 P CB 0.000 31.734 31.700 0.057 0.000 0.726