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 2lal_1_C DATA FIRST_RESID 1 DATA SEQUENCE TETTSFSITK FSPDQQNLIF QGDGYTTKGK LTLTKAVKST VGRALYSTPI DATA SEQUENCE HIWDRDTGNV ANFVTSFTFV IDAPSSYNVA DGFTFFIAPV DTKPQTGGGY DATA SEQUENCE LGVFNSKEYD KTSQTVAVEF DTFYNAAWDP SNKERHIGID VNSIKSVNTK DATA SEQUENCE SWNLQNGERA NVVIAFNAAT NVLTVTLTYP N 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 0.000 174.733 174.700 0.054 0.000 1.109 1 T CA 0.000 62.124 62.100 0.041 0.000 1.349 1 T CB 0.000 68.888 68.868 0.034 0.000 0.612 2 E N 1.372 121.608 120.200 0.059 0.000 2.415 2 E HA 0.543 4.893 4.350 -0.000 0.000 0.302 2 E C -1.102 175.544 176.600 0.076 0.000 0.907 2 E CA -0.598 55.850 56.400 0.080 0.000 0.798 2 E CB 1.218 30.996 29.700 0.129 0.000 1.315 2 E HN 0.783 nan 8.360 nan 0.000 0.396 3 T N 0.546 115.142 114.554 0.070 0.000 2.916 3 T HA 0.775 5.125 4.350 -0.000 0.000 0.292 3 T C -0.618 174.125 174.700 0.072 0.000 1.055 3 T CA -0.519 61.621 62.100 0.066 0.000 1.009 3 T CB 2.080 70.978 68.868 0.050 0.000 1.118 3 T HN 0.214 nan 8.240 nan 0.000 0.497 4 T N 1.803 116.398 114.554 0.069 0.000 3.105 4 T HA 0.667 5.017 4.350 -0.000 0.000 0.321 4 T C -1.205 173.519 174.700 0.041 0.000 1.135 4 T CA -0.719 61.431 62.100 0.083 0.000 1.053 4 T CB 1.668 70.603 68.868 0.112 0.000 1.133 4 T HN 0.874 nan 8.240 nan 0.000 0.463 5 S N 2.470 118.195 115.700 0.042 0.000 2.569 5 S HA 0.943 5.413 4.470 -0.000 0.000 0.280 5 S C -1.383 173.263 174.600 0.077 0.000 1.111 5 S CA -1.007 57.174 58.200 -0.031 0.000 0.887 5 S CB 1.673 64.855 63.200 -0.030 0.000 1.095 5 S HN 0.802 nan 8.310 nan 0.000 0.476 6 F N -0.932 118.969 119.950 -0.083 0.000 2.672 6 F HA 0.790 5.317 4.527 -0.000 0.000 0.311 6 F C -1.123 174.624 175.800 -0.089 0.000 1.113 6 F CA -0.910 57.038 58.000 -0.087 0.000 0.996 6 F CB 0.947 39.855 39.000 -0.154 0.000 1.286 6 F HN 0.594 nan 8.300 nan 0.000 0.441 7 S N 4.360 120.204 115.700 0.240 0.000 2.672 7 S HA 0.805 5.275 4.470 -0.000 0.000 0.291 7 S C -1.388 173.292 174.600 0.133 0.000 1.145 7 S CA -0.557 57.722 58.200 0.133 0.000 1.013 7 S CB 0.836 64.049 63.200 0.021 0.000 1.017 7 S HN 0.785 nan 8.310 nan 0.000 0.487 8 I N 4.256 124.876 120.570 0.084 0.000 2.354 8 I HA 0.297 4.466 4.170 -0.000 0.000 0.286 8 I C 1.247 177.228 176.117 -0.225 0.000 1.007 8 I CA -0.674 60.521 61.300 -0.174 0.000 1.167 8 I CB 1.935 39.667 38.000 -0.447 0.000 1.320 8 I HN 0.900 nan 8.210 nan 0.000 0.458 9 T N 1.618 116.080 114.554 -0.154 0.000 3.086 9 T HA 0.180 4.530 4.350 -0.000 0.000 0.250 9 T C 0.272 174.911 174.700 -0.101 0.000 1.074 9 T CA -0.067 61.985 62.100 -0.080 0.000 0.988 9 T CB -0.157 68.695 68.868 -0.026 0.000 0.988 9 T HN 0.606 nan 8.240 nan 0.000 0.530 10 K N 0.237 120.476 120.400 -0.268 0.000 2.560 10 K HA 0.360 4.680 4.320 -0.000 0.000 0.276 10 K C -1.922 174.560 176.600 -0.196 0.000 1.025 10 K CA -0.681 55.523 56.287 -0.139 0.000 0.974 10 K CB -0.437 32.051 32.500 -0.020 0.000 1.347 10 K HN -0.006 nan 8.250 nan 0.000 0.447 11 F N 2.612 122.598 119.950 0.060 0.000 2.444 11 F HA 0.338 4.865 4.527 -0.000 0.000 0.360 11 F C 0.613 176.445 175.800 0.054 0.000 1.106 11 F CA -0.018 58.024 58.000 0.069 0.000 1.170 11 F CB 1.462 40.509 39.000 0.079 0.000 1.113 11 F HN 0.495 nan 8.300 nan 0.000 0.521 12 S N 5.879 121.691 115.700 0.187 0.000 2.560 12 S HA 0.038 4.508 4.470 -0.000 0.000 0.284 12 S C -1.201 173.490 174.600 0.151 0.000 1.327 12 S CA -0.864 57.417 58.200 0.135 0.000 1.055 12 S CB 0.697 63.953 63.200 0.095 0.000 0.868 12 S HN 0.500 nan 8.310 nan 0.000 0.506 13 P HA -0.030 nan 4.420 nan 0.000 0.230 13 P C -0.164 177.177 177.300 0.068 0.000 1.158 13 P CA 0.968 64.111 63.100 0.071 0.000 0.769 13 P CB 0.049 31.781 31.700 0.054 0.000 0.807 14 D N 0.040 120.493 120.400 0.087 0.000 2.408 14 D HA 0.172 4.812 4.640 -0.000 0.000 0.261 14 D C -0.718 175.658 176.300 0.126 0.000 1.190 14 D CA -0.411 53.647 54.000 0.096 0.000 0.910 14 D CB 0.192 41.029 40.800 0.062 0.000 1.097 14 D HN -0.338 nan 8.370 nan 0.000 0.522 15 Q N 2.268 122.193 119.800 0.208 0.000 2.655 15 Q HA 0.211 4.551 4.340 -0.000 0.000 0.228 15 Q C 0.550 176.633 176.000 0.138 0.000 1.186 15 Q CA -0.079 55.849 55.803 0.208 0.000 1.004 15 Q CB 0.802 29.761 28.738 0.367 0.000 1.242 15 Q HN 0.490 nan 8.270 nan 0.000 0.558 16 Q N 0.573 120.408 119.800 0.059 0.000 2.488 16 Q HA -0.069 4.271 4.340 -0.000 0.000 0.211 16 Q C 0.309 176.263 176.000 -0.077 0.000 0.967 16 Q CA 0.761 56.570 55.803 0.009 0.000 0.926 16 Q CB 0.311 29.048 28.738 -0.002 0.000 0.992 16 Q HN 0.529 nan 8.270 nan 0.000 0.506 17 N N 0.007 118.637 118.700 -0.118 0.000 2.314 17 N HA 0.061 4.801 4.740 -0.000 0.000 0.200 17 N C -0.392 174.899 175.510 -0.366 0.000 1.135 17 N CA 0.078 52.964 53.050 -0.273 0.000 0.835 17 N CB 0.146 38.464 38.487 -0.282 0.000 0.989 17 N HN 0.023 nan 8.380 nan 0.000 0.478 18 L N 0.676 121.725 121.223 -0.291 0.000 2.334 18 L HA 0.530 4.870 4.340 -0.000 0.000 0.276 18 L C -0.309 176.245 176.870 -0.526 0.000 1.014 18 L CA -0.783 53.785 54.840 -0.454 0.000 0.815 18 L CB 1.976 43.682 42.059 -0.588 0.000 1.268 18 L HN 0.028 nan 8.230 nan 0.000 0.428 19 I N 3.146 123.414 120.570 -0.503 0.000 2.321 19 I HA 0.265 4.435 4.170 -0.000 0.000 0.291 19 I C -0.891 174.953 176.117 -0.455 0.000 0.998 19 I CA -0.326 60.760 61.300 -0.357 0.000 1.227 19 I CB 0.605 38.477 38.000 -0.213 0.000 1.368 19 I HN 0.312 nan 8.210 nan 0.000 0.466 20 F N 4.892 124.834 119.950 -0.013 0.000 2.408 20 F HA 0.427 4.954 4.527 -0.000 0.000 0.344 20 F C 0.436 176.237 175.800 0.002 0.000 1.112 20 F CA -0.352 57.651 58.000 0.005 0.000 1.096 20 F CB 1.076 40.092 39.000 0.027 0.000 1.129 20 F HN 0.401 nan 8.300 nan 0.000 0.486 21 Q N 1.284 121.181 119.800 0.161 0.000 2.377 21 Q HA 0.603 4.942 4.340 -0.000 0.000 0.271 21 Q C 0.671 176.727 176.000 0.093 0.000 1.077 21 Q CA -0.494 55.364 55.803 0.092 0.000 0.820 21 Q CB 2.332 31.093 28.738 0.038 0.000 1.347 21 Q HN 0.878 nan 8.270 nan 0.000 0.444 22 G N 2.119 110.953 108.800 0.057 0.000 2.660 22 G HA2 -0.379 3.580 3.960 -0.000 0.000 0.321 22 G HA3 -0.379 3.580 3.960 -0.000 0.000 0.321 22 G C 0.187 175.123 174.900 0.060 0.000 1.246 22 G CA 0.773 45.900 45.100 0.045 0.000 1.000 22 G HN 0.742 nan 8.290 nan 0.000 0.550 23 D N 2.092 122.536 120.400 0.074 0.000 2.340 23 D HA 0.339 4.979 4.640 -0.000 0.000 0.220 23 D C 1.568 177.982 176.300 0.190 0.000 1.039 23 D CA 0.981 55.032 54.000 0.084 0.000 0.866 23 D CB -0.481 40.377 40.800 0.097 0.000 0.913 23 D HN 0.715 nan 8.370 nan 0.000 0.523 24 G N 0.537 109.458 108.800 0.202 0.000 2.353 24 G HA2 0.304 4.264 3.960 -0.000 0.000 0.239 24 G HA3 0.304 4.264 3.960 -0.000 0.000 0.239 24 G C -0.447 174.574 174.900 0.203 0.000 1.295 24 G CA 0.118 45.381 45.100 0.272 0.000 0.884 24 G HN 0.138 nan 8.290 nan 0.000 0.537 25 Y N -1.209 118.954 120.300 -0.229 0.000 2.705 25 Y HA 0.762 5.311 4.550 -0.000 0.000 0.332 25 Y C -0.190 175.476 175.900 -0.389 0.000 1.221 25 Y CA -1.513 56.234 58.100 -0.587 0.000 1.059 25 Y CB 0.593 38.823 38.460 -0.384 0.000 1.298 25 Y HN 0.674 nan 8.280 nan 0.000 0.459 26 T N -0.522 113.798 114.554 -0.390 0.000 2.794 26 T HA 0.724 5.074 4.350 -0.000 0.000 0.280 26 T C -0.782 173.836 174.700 -0.136 0.000 0.987 26 T CA -0.574 61.383 62.100 -0.239 0.000 0.993 26 T CB 1.243 70.114 68.868 0.004 0.000 0.939 26 T HN 0.755 nan 8.240 nan 0.000 0.449 27 T N 2.955 117.398 114.554 -0.185 0.000 2.840 27 T HA 0.515 4.865 4.350 -0.000 0.000 0.287 27 T C -0.053 174.631 174.700 -0.028 0.000 0.991 27 T CA -0.894 61.169 62.100 -0.062 0.000 0.964 27 T CB 1.206 70.022 68.868 -0.086 0.000 0.954 27 T HN 0.817 nan 8.240 nan 0.000 0.438 28 K N 1.583 121.997 120.400 0.024 0.000 3.291 28 K HA -0.183 4.137 4.320 -0.000 0.000 0.290 28 K C 1.016 177.649 176.600 0.055 0.000 1.235 28 K CA 1.005 57.312 56.287 0.034 0.000 0.848 28 K CB -1.465 31.046 32.500 0.019 0.000 1.295 28 K HN 1.240 nan 8.250 nan 0.000 0.497 29 G N -0.365 108.489 108.800 0.090 0.000 2.194 29 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.236 29 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.236 29 G C -0.226 174.824 174.900 0.251 0.000 0.987 29 G CA 0.538 45.728 45.100 0.150 0.000 0.635 29 G HN 0.401 nan 8.290 nan 0.000 0.520 30 K N -0.296 120.179 120.400 0.125 0.000 2.395 30 K HA 0.812 5.132 4.320 -0.000 0.000 0.247 30 K C -1.080 175.379 176.600 -0.235 0.000 0.973 30 K CA -1.338 54.971 56.287 0.036 0.000 0.828 30 K CB 2.625 35.126 32.500 0.001 0.000 1.272 30 K HN 0.466 nan 8.250 nan 0.000 0.439 31 L N 1.364 122.268 121.223 -0.531 0.000 2.268 31 L HA 0.274 4.614 4.340 -0.000 0.000 0.289 31 L C -0.957 175.721 176.870 -0.319 0.000 1.064 31 L CA 0.370 54.862 54.840 -0.579 0.000 0.824 31 L CB 0.974 42.486 42.059 -0.911 0.000 1.202 31 L HN 0.690 nan 8.230 nan 0.000 0.433 32 T N 6.646 120.980 114.554 -0.366 0.000 2.733 32 T HA 0.315 4.664 4.350 -0.000 0.000 0.294 32 T C 1.433 176.073 174.700 -0.100 0.000 0.956 32 T CA -0.277 61.651 62.100 -0.287 0.000 0.987 32 T CB 0.753 69.274 68.868 -0.579 0.000 0.920 32 T HN 0.548 nan 8.240 nan 0.000 0.470 33 L N 2.562 123.804 121.223 0.031 0.000 2.102 33 L HA 0.149 4.489 4.340 -0.000 0.000 0.202 33 L C 1.583 178.530 176.870 0.127 0.000 1.076 33 L CA 0.495 55.401 54.840 0.110 0.000 0.761 33 L CB -0.184 41.970 42.059 0.160 0.000 0.921 33 L HN 0.623 nan 8.230 nan 0.000 0.444 34 T N -2.170 112.457 114.554 0.122 0.000 2.876 34 T HA 0.420 4.770 4.350 -0.000 0.000 0.289 34 T C -0.437 174.331 174.700 0.113 0.000 1.014 34 T CA -1.012 61.161 62.100 0.121 0.000 0.986 34 T CB 2.269 71.201 68.868 0.107 0.000 1.021 34 T HN -0.048 nan 8.240 nan 0.000 0.458 35 K N 1.261 121.738 120.400 0.129 0.000 2.132 35 K HA 0.538 4.857 4.320 -0.000 0.000 0.240 35 K C 0.705 177.347 176.600 0.070 0.000 1.036 35 K CA -0.528 55.819 56.287 0.100 0.000 0.888 35 K CB 0.266 32.826 32.500 0.099 0.000 1.071 35 K HN 0.765 nan 8.250 nan 0.000 0.502 36 A N 1.511 124.362 122.820 0.053 0.000 3.077 36 A HA 0.256 4.576 4.320 -0.000 0.000 0.255 36 A C -0.356 177.245 177.584 0.029 0.000 1.728 36 A CA -0.371 51.688 52.037 0.038 0.000 1.383 36 A CB -0.893 18.122 19.000 0.026 0.000 1.097 36 A HN 0.319 nan 8.150 nan 0.000 0.634 37 V N 0.730 120.663 119.914 0.032 0.000 2.864 37 V HA 0.529 4.649 4.120 -0.000 0.000 0.314 37 V C 0.052 176.157 176.094 0.018 0.000 1.073 37 V CA -1.003 61.311 62.300 0.023 0.000 0.956 37 V CB 2.058 33.896 31.823 0.025 0.000 1.023 37 V HN 0.813 nan 8.190 nan 0.000 0.435 38 K N -0.172 120.234 120.400 0.010 0.000 2.211 38 K HA 0.677 4.997 4.320 -0.000 0.000 0.237 38 K C 0.082 176.684 176.600 0.002 0.000 1.002 38 K CA -0.332 55.956 56.287 0.002 0.000 0.885 38 K CB 1.294 33.791 32.500 -0.006 0.000 1.136 38 K HN 0.510 nan 8.250 nan 0.000 0.448 39 S N -0.435 115.263 115.700 -0.004 0.000 3.447 39 S HA -0.167 4.303 4.470 -0.000 0.000 0.371 39 S C -0.489 174.118 174.600 0.012 0.000 0.951 39 S CA 1.108 59.309 58.200 0.002 0.000 1.269 39 S CB -1.659 61.543 63.200 0.004 0.000 0.919 39 S HN 0.750 nan 8.310 nan 0.000 0.516 40 T N -0.062 114.504 114.554 0.020 0.000 2.916 40 T HA 0.743 5.092 4.350 -0.000 0.000 0.292 40 T C -0.809 173.911 174.700 0.034 0.000 1.064 40 T CA -0.274 61.842 62.100 0.026 0.000 1.011 40 T CB 1.886 70.773 68.868 0.032 0.000 1.152 40 T HN 0.400 nan 8.240 nan 0.000 0.510 41 V N 1.583 121.517 119.914 0.033 0.000 2.789 41 V HA 0.957 5.077 4.120 -0.000 0.000 0.311 41 V C -0.217 175.905 176.094 0.047 0.000 1.073 41 V CA 0.011 62.331 62.300 0.033 0.000 0.921 41 V CB 1.705 33.532 31.823 0.007 0.000 1.009 41 V HN 1.085 nan 8.190 nan 0.000 0.426 42 G N 5.442 114.278 108.800 0.061 0.000 2.571 42 G HA2 0.813 4.772 3.960 -0.000 0.000 0.304 42 G HA3 0.813 4.772 3.960 -0.000 0.000 0.304 42 G C -1.445 173.497 174.900 0.070 0.000 1.314 42 G CA -0.928 44.223 45.100 0.086 0.000 0.975 42 G HN 0.814 nan 8.290 nan 0.000 0.485 43 R N -0.325 120.225 120.500 0.085 0.000 2.740 43 R HA 0.768 5.108 4.340 -0.000 0.000 0.273 43 R C -1.295 175.053 176.300 0.080 0.000 0.998 43 R CA -1.046 55.101 56.100 0.079 0.000 0.900 43 R CB 2.620 32.966 30.300 0.077 0.000 1.223 43 R HN 0.756 nan 8.270 nan 0.000 0.466 44 A N 3.010 125.833 122.820 0.006 0.000 2.411 44 A HA 0.509 4.828 4.320 -0.000 0.000 0.285 44 A C -0.800 176.671 177.584 -0.188 0.000 1.129 44 A CA -0.729 51.220 52.037 -0.147 0.000 0.736 44 A CB 0.804 19.723 19.000 -0.134 0.000 1.186 44 A HN 0.545 nan 8.150 nan 0.000 0.445 45 L N 1.859 122.945 121.223 -0.229 0.000 2.325 45 L HA 0.396 4.736 4.340 -0.000 0.000 0.279 45 L C -0.118 176.632 176.870 -0.201 0.000 1.054 45 L CA -0.969 53.735 54.840 -0.227 0.000 0.804 45 L CB 0.971 42.911 42.059 -0.198 0.000 1.200 45 L HN 0.740 nan 8.230 nan 0.000 0.436 46 Y N 1.475 121.617 120.300 -0.264 0.000 2.620 46 Y HA -0.097 4.453 4.550 -0.000 0.000 0.330 46 Y C 1.635 177.399 175.900 -0.227 0.000 1.186 46 Y CA 0.278 58.217 58.100 -0.269 0.000 1.467 46 Y CB 1.209 39.537 38.460 -0.220 0.000 1.262 46 Y HN 0.767 nan 8.280 nan 0.000 0.550 47 S N 1.371 116.565 115.700 -0.843 0.000 2.428 47 S HA -0.028 4.442 4.470 -0.000 0.000 0.230 47 S C 0.597 174.960 174.600 -0.394 0.000 1.014 47 S CA 0.775 58.668 58.200 -0.511 0.000 0.957 47 S CB -0.525 62.415 63.200 -0.434 0.000 0.784 47 S HN 0.623 nan 8.310 nan 0.000 0.499 48 T N 4.335 118.604 114.554 -0.474 0.000 2.856 48 T HA 0.497 4.846 4.350 -0.000 0.000 0.292 48 T C -2.732 171.949 174.700 -0.032 0.000 0.980 48 T CA -1.198 60.793 62.100 -0.182 0.000 1.091 48 T CB 1.182 70.007 68.868 -0.072 0.000 0.936 48 T HN 0.144 nan 8.240 nan 0.000 0.503 49 P HA 0.304 nan 4.420 nan 0.000 0.271 49 P C -0.748 176.564 177.300 0.020 0.000 1.220 49 P CA -0.415 62.669 63.100 -0.027 0.000 0.768 49 P CB 0.298 31.960 31.700 -0.063 0.000 0.848 50 I N 2.292 122.883 120.570 0.035 0.000 2.385 50 I HA 0.173 4.342 4.170 -0.000 0.000 0.294 50 I C 0.783 176.957 176.117 0.094 0.000 0.988 50 I CA -0.223 61.118 61.300 0.068 0.000 1.265 50 I CB 0.496 38.524 38.000 0.046 0.000 1.388 50 I HN 0.377 nan 8.210 nan 0.000 0.480 51 H N 5.747 124.813 119.070 -0.007 0.000 2.969 51 H HA 0.214 4.769 4.556 -0.000 0.000 0.269 51 H C 0.754 176.098 175.328 0.027 0.000 1.223 51 H CA -0.224 55.811 56.048 -0.021 0.000 1.400 51 H CB 0.877 30.630 29.762 -0.014 0.000 1.500 51 H HN 0.629 nan 8.280 nan 0.000 0.486 52 I N 5.872 126.514 120.570 0.120 0.000 2.867 52 I HA 0.022 4.192 4.170 -0.000 0.000 0.265 52 I C -0.083 176.181 176.117 0.244 0.000 1.162 52 I CA 0.264 61.658 61.300 0.157 0.000 1.471 52 I CB 0.313 38.414 38.000 0.170 0.000 1.123 52 I HN 0.529 nan 8.210 nan 0.000 0.440 53 W N -0.717 120.565 121.300 -0.030 0.000 3.018 53 W HA 0.531 5.191 4.660 -0.000 0.000 0.352 53 W C -1.691 174.746 176.519 -0.136 0.000 1.230 53 W CA -1.178 56.127 57.345 -0.066 0.000 1.162 53 W CB 0.329 29.796 29.460 0.012 0.000 1.483 53 W HN -0.104 nan 8.180 nan 0.000 0.584 54 D N 1.007 121.486 120.400 0.132 0.000 2.549 54 D HA 0.199 4.839 4.640 -0.000 0.000 0.251 54 D C 1.447 177.818 176.300 0.117 0.000 1.153 54 D CA -0.456 53.512 54.000 -0.053 0.000 0.861 54 D CB 1.558 42.302 40.800 -0.093 0.000 1.207 54 D HN 0.351 nan 8.370 nan 0.000 0.543 55 R N 3.603 124.097 120.500 -0.009 0.000 2.096 55 R HA -0.150 4.190 4.340 -0.000 0.000 0.235 55 R C 0.618 177.007 176.300 0.149 0.000 1.127 55 R CA 1.028 57.217 56.100 0.148 0.000 0.968 55 R CB -0.692 29.617 30.300 0.016 0.000 0.861 55 R HN 0.462 nan 8.270 nan 0.000 0.440 56 D N 1.172 121.626 120.400 0.089 0.000 2.303 56 D HA -0.194 4.446 4.640 -0.000 0.000 0.190 56 D C 1.590 177.938 176.300 0.080 0.000 1.011 56 D CA 3.275 57.318 54.000 0.071 0.000 0.860 56 D CB -0.120 40.715 40.800 0.057 0.000 0.961 56 D HN 0.601 nan 8.370 nan 0.000 0.453 57 T N -4.232 110.376 114.554 0.090 0.000 3.001 57 T HA 0.336 4.686 4.350 -0.000 0.000 0.251 57 T C 1.593 176.356 174.700 0.105 0.000 1.040 57 T CA 0.836 62.985 62.100 0.081 0.000 0.985 57 T CB 0.651 69.556 68.868 0.061 0.000 1.011 57 T HN 0.239 nan 8.240 nan 0.000 0.509 58 G N 2.683 111.583 108.800 0.167 0.000 2.309 58 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.286 58 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.286 58 G C -0.104 174.886 174.900 0.151 0.000 1.002 58 G CA 0.245 45.465 45.100 0.200 0.000 0.786 58 G HN 0.675 nan 8.290 nan 0.000 0.511 59 N N -0.863 117.914 118.700 0.128 0.000 2.345 59 N HA 0.356 5.096 4.740 -0.000 0.000 0.243 59 N C 0.198 175.810 175.510 0.171 0.000 1.246 59 N CA 0.381 53.497 53.050 0.109 0.000 0.863 59 N CB 1.087 39.612 38.487 0.064 0.000 1.096 59 N HN 0.220 nan 8.380 nan 0.000 0.446 60 V N 0.113 120.119 119.914 0.155 0.000 2.656 60 V HA 0.643 4.763 4.120 -0.000 0.000 0.307 60 V C 0.134 176.354 176.094 0.209 0.000 1.051 60 V CA -1.380 61.053 62.300 0.222 0.000 0.893 60 V CB 1.688 33.647 31.823 0.227 0.000 0.999 60 V HN 0.813 nan 8.190 nan 0.000 0.426 61 A N 3.475 126.442 122.820 0.245 0.000 2.511 61 A HA 0.317 4.636 4.320 -0.000 0.000 0.242 61 A C 0.325 178.110 177.584 0.336 0.000 1.069 61 A CA 0.027 52.216 52.037 0.252 0.000 0.763 61 A CB -0.422 18.739 19.000 0.268 0.000 1.001 61 A HN 0.951 nan 8.150 nan 0.000 0.498 62 N N 0.504 119.335 118.700 0.217 0.000 2.530 62 N HA 0.543 5.282 4.740 -0.000 0.000 0.273 62 N C -0.666 175.010 175.510 0.278 0.000 1.173 62 N CA 0.209 53.360 53.050 0.169 0.000 0.967 62 N CB 0.659 39.175 38.487 0.047 0.000 1.109 62 N HN 0.647 nan 8.380 nan 0.000 0.453 63 F N -0.681 119.368 119.950 0.166 0.000 2.631 63 F HA 0.761 5.288 4.527 -0.000 0.000 0.308 63 F C -1.456 174.384 175.800 0.065 0.000 1.097 63 F CA -1.202 56.859 58.000 0.102 0.000 0.952 63 F CB 0.863 39.932 39.000 0.116 0.000 1.307 63 F HN 0.194 nan 8.300 nan 0.000 0.450 64 V N 1.230 121.335 119.914 0.319 0.000 2.808 64 V HA 0.746 4.865 4.120 -0.000 0.000 0.308 64 V C -1.485 174.666 176.094 0.095 0.000 1.099 64 V CA 0.024 62.423 62.300 0.166 0.000 0.920 64 V CB 2.075 33.915 31.823 0.029 0.000 1.014 64 V HN 1.253 nan 8.190 nan 0.000 0.425 65 T N 4.196 118.775 114.554 0.042 0.000 2.876 65 T HA 0.660 5.010 4.350 -0.000 0.000 0.289 65 T C -0.970 173.683 174.700 -0.079 0.000 1.014 65 T CA -0.213 61.842 62.100 -0.075 0.000 0.986 65 T CB 1.604 70.361 68.868 -0.186 0.000 1.021 65 T HN 0.840 nan 8.240 nan 0.000 0.458 66 S N 3.063 118.737 115.700 -0.044 0.000 2.502 66 S HA 0.873 5.343 4.470 -0.000 0.000 0.304 66 S C -1.419 173.242 174.600 0.102 0.000 1.097 66 S CA -0.668 57.488 58.200 -0.073 0.000 1.045 66 S CB 0.169 63.326 63.200 -0.072 0.000 1.019 66 S HN 0.585 nan 8.310 nan 0.000 0.481 67 F N 0.055 119.996 119.950 -0.014 0.000 2.668 67 F HA 0.710 5.236 4.527 -0.000 0.000 0.309 67 F C -0.639 175.206 175.800 0.074 0.000 1.117 67 F CA -0.869 57.164 58.000 0.055 0.000 0.951 67 F CB 1.210 40.268 39.000 0.096 0.000 1.323 67 F HN 0.249 nan 8.300 nan 0.000 0.451 68 T N 2.990 117.753 114.554 0.349 0.000 2.792 68 T HA 0.673 5.023 4.350 -0.000 0.000 0.280 68 T C -1.310 173.574 174.700 0.306 0.000 0.990 68 T CA -0.383 61.846 62.100 0.215 0.000 0.960 68 T CB 0.895 69.841 68.868 0.130 0.000 0.939 68 T HN 0.643 nan 8.240 nan 0.000 0.439 69 F N 1.649 121.579 119.950 -0.035 0.000 2.613 69 F HA 0.916 5.443 4.527 -0.000 0.000 0.314 69 F C -1.688 174.031 175.800 -0.134 0.000 1.075 69 F CA -1.435 56.469 58.000 -0.159 0.000 0.945 69 F CB 1.019 39.734 39.000 -0.474 0.000 1.310 69 F HN 0.259 nan 8.300 nan 0.000 0.467 70 V N 3.560 123.384 119.914 -0.151 0.000 2.577 70 V HA 0.443 4.563 4.120 -0.000 0.000 0.303 70 V C -0.468 175.582 176.094 -0.074 0.000 1.042 70 V CA -0.702 61.480 62.300 -0.197 0.000 0.872 70 V CB 1.825 33.600 31.823 -0.080 0.000 0.998 70 V HN 0.775 nan 8.190 nan 0.000 0.423 71 I N 3.597 124.132 120.570 -0.059 0.000 2.336 71 I HA 0.402 4.572 4.170 -0.000 0.000 0.292 71 I C -0.625 175.513 176.117 0.034 0.000 0.991 71 I CA -0.177 61.168 61.300 0.075 0.000 1.227 71 I CB 1.549 39.667 38.000 0.196 0.000 1.366 71 I HN 0.523 nan 8.210 nan 0.000 0.466 72 D N 6.411 126.831 120.400 0.033 0.000 2.462 72 D HA 0.525 5.164 4.640 -0.000 0.000 0.249 72 D C -0.567 175.738 176.300 0.008 0.000 1.117 72 D CA -0.060 53.946 54.000 0.009 0.000 0.900 72 D CB 1.232 42.035 40.800 0.005 0.000 1.039 72 D HN 0.553 nan 8.370 nan 0.000 0.516 73 A N 3.606 126.420 122.820 -0.010 0.000 2.311 73 A HA 0.634 4.954 4.320 -0.000 0.000 0.334 73 A C -1.640 175.906 177.584 -0.064 0.000 1.139 73 A CA -1.292 50.730 52.037 -0.026 0.000 0.830 73 A CB 1.075 20.059 19.000 -0.027 0.000 1.234 73 A HN 0.284 nan 8.150 nan 0.000 0.483 74 P HA -0.071 nan 4.420 nan 0.000 0.218 74 P C 0.316 177.510 177.300 -0.177 0.000 1.148 74 P CA 1.981 65.020 63.100 -0.102 0.000 0.822 74 P CB 0.191 31.833 31.700 -0.097 0.000 0.784 75 S N -4.359 111.176 115.700 -0.275 0.000 2.578 75 S HA 0.283 4.753 4.470 -0.000 0.000 0.272 75 S C 0.611 174.980 174.600 -0.385 0.000 1.145 75 S CA -0.524 57.420 58.200 -0.426 0.000 0.835 75 S CB 0.777 63.409 63.200 -0.947 0.000 1.104 75 S HN -0.242 nan 8.310 nan 0.000 0.458 76 S N 0.447 116.003 115.700 -0.239 0.000 2.528 76 S HA 0.002 4.472 4.470 -0.000 0.000 0.244 76 S C 0.719 175.301 174.600 -0.030 0.000 0.982 76 S CA 1.599 59.743 58.200 -0.093 0.000 0.953 76 S CB -0.742 62.454 63.200 -0.007 0.000 0.754 76 S HN 0.842 nan 8.310 nan 0.000 0.529 77 Y N -1.020 119.291 120.300 0.019 0.000 2.626 77 Y HA 0.558 5.107 4.550 -0.000 0.000 0.248 77 Y C -0.098 175.842 175.900 0.067 0.000 1.147 77 Y CA -1.152 56.969 58.100 0.036 0.000 1.219 77 Y CB -0.402 38.071 38.460 0.020 0.000 1.279 77 Y HN 0.068 nan 8.280 nan 0.000 0.541 78 N N 1.802 120.323 118.700 -0.299 0.000 2.746 78 N HA 0.459 5.199 4.740 -0.000 0.000 0.250 78 N C -1.930 173.558 175.510 -0.038 0.000 1.146 78 N CA -0.445 52.559 53.050 -0.076 0.000 0.828 78 N CB 1.132 39.524 38.487 -0.158 0.000 1.158 78 N HN 0.088 nan 8.380 nan 0.000 0.519 79 V N 0.482 120.442 119.914 0.077 0.000 2.817 79 V HA 0.974 5.094 4.120 -0.000 0.000 0.303 79 V C -0.553 175.649 176.094 0.179 0.000 1.151 79 V CA -1.016 61.341 62.300 0.095 0.000 0.929 79 V CB 0.902 32.776 31.823 0.085 0.000 1.030 79 V HN 0.708 nan 8.190 nan 0.000 0.427 80 A N 2.006 124.883 122.820 0.095 0.000 2.608 80 A HA 0.748 5.068 4.320 -0.000 0.000 0.292 80 A C -0.331 177.282 177.584 0.047 0.000 1.066 80 A CA -0.321 51.717 52.037 0.002 0.000 0.676 80 A CB 1.884 20.654 19.000 -0.384 0.000 1.277 80 A HN 0.687 nan 8.150 nan 0.000 0.413 81 D N -0.138 120.310 120.400 0.080 0.000 2.324 81 D HA 0.396 5.036 4.640 -0.000 0.000 0.212 81 D C 0.981 177.434 176.300 0.256 0.000 0.984 81 D CA 1.925 56.006 54.000 0.135 0.000 0.885 81 D CB 1.097 41.956 40.800 0.098 0.000 0.996 81 D HN 1.280 nan 8.370 nan 0.000 0.505 82 G N 0.202 109.163 108.800 0.268 0.000 2.320 82 G HA2 0.164 4.124 3.960 -0.000 0.000 0.274 82 G HA3 0.164 4.124 3.960 -0.000 0.000 0.274 82 G C -1.978 173.156 174.900 0.390 0.000 1.324 82 G CA -0.660 44.666 45.100 0.376 0.000 0.957 82 G HN 0.110 nan 8.290 nan 0.000 0.481 83 F N 0.952 121.048 119.950 0.243 0.000 2.591 83 F HA 0.779 5.306 4.527 -0.000 0.000 0.309 83 F C -0.040 175.883 175.800 0.205 0.000 1.098 83 F CA 0.347 58.443 58.000 0.160 0.000 0.937 83 F CB 2.367 41.415 39.000 0.080 0.000 1.250 83 F HN 1.108 nan 8.300 nan 0.000 0.447 84 T N 2.283 116.459 114.554 -0.630 0.000 2.906 84 T HA 0.586 4.936 4.350 -0.000 0.000 0.295 84 T C -1.439 172.964 174.700 -0.496 0.000 1.075 84 T CA -0.627 61.286 62.100 -0.313 0.000 1.005 84 T CB 1.637 70.441 68.868 -0.106 0.000 1.136 84 T HN 0.631 nan 8.240 nan 0.000 0.498 85 F N 4.026 123.859 119.950 -0.194 0.000 2.415 85 F HA 0.691 5.218 4.527 -0.000 0.000 0.348 85 F C -1.118 174.702 175.800 0.033 0.000 1.119 85 F CA -1.622 56.290 58.000 -0.147 0.000 1.069 85 F CB 0.635 39.662 39.000 0.046 0.000 1.124 85 F HN 0.725 nan 8.300 nan 0.000 0.472 86 F N 4.971 124.283 119.950 -1.064 0.000 2.650 86 F HA 0.831 5.358 4.527 -0.000 0.000 0.320 86 F C -1.872 173.438 175.800 -0.816 0.000 1.091 86 F CA -1.840 55.728 58.000 -0.721 0.000 0.962 86 F CB 1.119 39.834 39.000 -0.474 0.000 1.363 86 F HN 0.231 nan 8.300 nan 0.000 0.482 87 I N 1.889 122.276 120.570 -0.306 0.000 2.466 87 I HA 0.798 4.968 4.170 -0.000 0.000 0.289 87 I C -0.464 175.633 176.117 -0.034 0.000 1.026 87 I CA -0.760 60.367 61.300 -0.287 0.000 1.078 87 I CB 1.629 39.522 38.000 -0.179 0.000 1.249 87 I HN 1.053 nan 8.210 nan 0.000 0.429 88 A N 6.448 129.244 122.820 -0.041 0.000 2.568 88 A HA 0.927 5.247 4.320 -0.000 0.000 0.291 88 A C -2.891 174.698 177.584 0.008 0.000 1.159 88 A CA -1.235 50.834 52.037 0.053 0.000 0.679 88 A CB 0.932 20.046 19.000 0.189 0.000 1.285 88 A HN 0.437 nan 8.150 nan 0.000 0.428 89 P HA 0.293 nan 4.420 nan 0.000 0.272 89 P C 1.214 178.502 177.300 -0.021 0.000 1.240 89 P CA 0.082 63.180 63.100 -0.004 0.000 0.791 89 P CB 0.521 32.220 31.700 -0.002 0.000 0.978 90 V N -1.757 118.136 119.914 -0.035 0.000 2.626 90 V HA -0.142 3.978 4.120 -0.000 0.000 0.252 90 V C 1.006 177.072 176.094 -0.047 0.000 1.067 90 V CA 1.894 64.163 62.300 -0.050 0.000 1.081 90 V CB -1.065 30.723 31.823 -0.059 0.000 0.686 90 V HN 0.294 nan 8.190 nan 0.000 0.468 91 D N 0.728 121.105 120.400 -0.038 0.000 2.319 91 D HA 0.130 4.770 4.640 -0.000 0.000 0.230 91 D C 0.931 177.211 176.300 -0.033 0.000 1.094 91 D CA 0.436 54.413 54.000 -0.038 0.000 0.856 91 D CB -0.220 40.558 40.800 -0.036 0.000 0.915 91 D HN 0.554 nan 8.370 nan 0.000 0.517 92 T N 0.906 115.447 114.554 -0.022 0.000 2.934 92 T HA 0.062 4.412 4.350 -0.000 0.000 0.306 92 T C 0.064 174.747 174.700 -0.029 0.000 1.042 92 T CA 0.024 62.112 62.100 -0.019 0.000 1.145 92 T CB 0.186 69.083 68.868 0.049 0.000 0.982 92 T HN 0.058 nan 8.240 nan 0.000 0.544 93 K N 3.858 124.221 120.400 -0.061 0.000 2.349 93 K HA 0.576 4.896 4.320 -0.000 0.000 0.243 93 K C -3.180 173.352 176.600 -0.113 0.000 1.058 93 K CA -2.448 53.800 56.287 -0.065 0.000 0.871 93 K CB 0.277 32.744 32.500 -0.054 0.000 1.337 93 K HN 0.228 nan 8.250 nan 0.000 0.469 94 P HA 0.008 nan 4.420 nan 0.000 0.264 94 P C -0.355 176.854 177.300 -0.153 0.000 1.193 94 P CA 0.259 63.273 63.100 -0.144 0.000 0.763 94 P CB 0.493 32.140 31.700 -0.088 0.000 0.810 95 Q N 1.235 120.910 119.800 -0.209 0.000 2.782 95 Q HA 0.262 4.602 4.340 -0.000 0.000 0.186 95 Q C 0.338 176.251 176.000 -0.145 0.000 1.106 95 Q CA -0.030 55.663 55.803 -0.184 0.000 0.757 95 Q CB -0.705 27.894 28.738 -0.231 0.000 3.979 95 Q HN 0.306 nan 8.270 nan 0.000 0.389 96 T N 0.919 115.377 114.554 -0.160 0.000 2.926 96 T HA 0.384 4.734 4.350 -0.000 0.000 0.307 96 T C 0.398 175.106 174.700 0.013 0.000 1.059 96 T CA 0.085 62.114 62.100 -0.117 0.000 1.122 96 T CB 0.516 69.195 68.868 -0.316 0.000 0.972 96 T HN 0.533 nan 8.240 nan 0.000 0.545 97 G N -0.060 108.778 108.800 0.063 0.000 2.532 97 G HA2 0.589 4.549 3.960 -0.000 0.000 0.291 97 G HA3 0.589 4.549 3.960 -0.000 0.000 0.291 97 G C 0.708 175.708 174.900 0.167 0.000 1.349 97 G CA -0.095 45.056 45.100 0.084 0.000 1.038 97 G HN 1.125 nan 8.290 nan 0.000 0.518 98 G N -0.790 108.079 108.800 0.115 0.000 2.550 98 G HA2 0.055 4.014 3.960 -0.000 0.000 0.277 98 G HA3 0.055 4.014 3.960 -0.000 0.000 0.277 98 G C 1.481 176.481 174.900 0.167 0.000 1.190 98 G CA 0.851 46.017 45.100 0.111 0.000 0.971 98 G HN 1.829 nan 8.290 nan 0.000 0.559 99 G N -1.342 107.581 108.800 0.205 0.000 2.535 99 G HA2 0.067 4.027 3.960 -0.000 0.000 0.218 99 G HA3 0.067 4.027 3.960 -0.000 0.000 0.218 99 G C 1.301 176.324 174.900 0.206 0.000 1.122 99 G CA 1.774 47.048 45.100 0.291 0.000 0.769 99 G HN 0.625 nan 8.290 nan 0.000 0.549 100 Y N -0.780 119.635 120.300 0.191 0.000 2.466 100 Y HA 0.403 4.953 4.550 -0.000 0.000 0.272 100 Y C 1.546 177.453 175.900 0.012 0.000 1.169 100 Y CA -0.435 57.691 58.100 0.044 0.000 1.285 100 Y CB 0.309 38.761 38.460 -0.014 0.000 1.078 100 Y HN -0.002 nan 8.280 nan 0.000 0.523 101 L N -0.497 120.816 121.223 0.150 0.000 4.696 101 L HA -0.344 3.996 4.340 -0.000 0.000 0.425 101 L C 1.398 178.225 176.870 -0.071 0.000 1.115 101 L CA 0.716 55.587 54.840 0.051 0.000 0.996 101 L CB -1.766 40.318 42.059 0.042 0.000 2.077 101 L HN 0.497 nan 8.230 nan 0.000 0.792 102 G N -1.142 107.613 108.800 -0.074 0.000 2.179 102 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.260 102 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.260 102 G C 0.506 175.186 174.900 -0.366 0.000 0.977 102 G CA 0.652 45.647 45.100 -0.175 0.000 0.641 102 G HN 1.036 nan 8.290 nan 0.000 0.533 103 V N -4.738 114.891 119.914 -0.475 0.000 3.562 103 V HA 0.771 4.891 4.120 -0.000 0.000 0.270 103 V C 0.595 176.179 176.094 -0.850 0.000 1.418 103 V CA 0.247 62.029 62.300 -0.863 0.000 1.033 103 V CB -0.136 30.930 31.823 -1.261 0.000 0.820 103 V HN 0.338 nan 8.190 nan 0.000 0.441 104 F N 0.614 120.458 119.950 -0.177 0.000 2.650 104 F HA 0.589 5.116 4.527 -0.000 0.000 0.320 104 F C 0.655 176.310 175.800 -0.242 0.000 1.091 104 F CA -1.080 56.821 58.000 -0.165 0.000 0.962 104 F CB 1.812 40.744 39.000 -0.115 0.000 1.363 104 F HN -0.239 nan 8.300 nan 0.000 0.482 105 N N -1.038 117.604 118.700 -0.097 0.000 2.193 105 N HA 0.221 4.961 4.740 -0.000 0.000 0.210 105 N C -0.813 174.403 175.510 -0.490 0.000 1.215 105 N CA 0.136 52.914 53.050 -0.453 0.000 0.901 105 N CB 1.046 39.379 38.487 -0.256 0.000 1.060 105 N HN 0.309 nan 8.380 nan 0.000 0.508 106 S N -0.690 114.927 115.700 -0.137 0.000 2.550 106 S HA 0.196 4.666 4.470 -0.000 0.000 0.270 106 S C -0.043 174.525 174.600 -0.052 0.000 1.145 106 S CA -0.764 57.435 58.200 -0.002 0.000 0.852 106 S CB 1.226 64.400 63.200 -0.044 0.000 1.119 106 S HN 0.248 nan 8.310 nan 0.000 0.465 107 K N 0.809 121.177 120.400 -0.053 0.000 2.365 107 K HA 0.213 4.533 4.320 -0.000 0.000 0.197 107 K C 0.051 176.615 176.600 -0.061 0.000 1.042 107 K CA 0.549 56.759 56.287 -0.128 0.000 0.987 107 K CB 0.055 32.572 32.500 0.028 0.000 0.779 107 K HN 0.334 nan 8.250 nan 0.000 0.484 108 E N 1.234 121.422 120.200 -0.019 0.000 2.313 108 E HA 0.002 4.352 4.350 -0.000 0.000 0.272 108 E C -1.000 175.597 176.600 -0.006 0.000 1.038 108 E CA -0.892 55.518 56.400 0.017 0.000 0.863 108 E CB 0.512 30.234 29.700 0.038 0.000 1.060 108 E HN 0.134 nan 8.360 nan 0.000 0.402 109 Y N 2.045 122.300 120.300 -0.074 0.000 2.745 109 Y HA -0.104 4.446 4.550 -0.000 0.000 0.335 109 Y C 0.068 175.937 175.900 -0.051 0.000 1.212 109 Y CA 0.725 58.780 58.100 -0.076 0.000 1.535 109 Y CB 0.241 38.668 38.460 -0.055 0.000 1.220 109 Y HN 0.258 nan 8.280 nan 0.000 0.531 110 D N 5.340 125.533 120.400 -0.344 0.000 2.432 110 D HA 0.149 4.789 4.640 -0.000 0.000 0.265 110 D C 0.150 176.269 176.300 -0.302 0.000 1.160 110 D CA -0.621 53.253 54.000 -0.211 0.000 0.911 110 D CB 0.662 41.358 40.800 -0.173 0.000 1.052 110 D HN 0.581 nan 8.370 nan 0.000 0.508 111 K N -0.017 120.308 120.400 -0.126 0.000 2.432 111 K HA -0.047 4.273 4.320 -0.000 0.000 0.196 111 K C 1.642 178.223 176.600 -0.031 0.000 1.038 111 K CA 0.811 57.054 56.287 -0.073 0.000 0.986 111 K CB -0.643 31.970 32.500 0.188 0.000 0.782 111 K HN 0.256 nan 8.250 nan 0.000 0.485 112 T N -1.788 112.751 114.554 -0.025 0.000 3.098 112 T HA -0.099 4.251 4.350 -0.000 0.000 0.266 112 T C 1.909 176.592 174.700 -0.028 0.000 1.145 112 T CA 1.085 63.175 62.100 -0.015 0.000 1.092 112 T CB -0.365 68.495 68.868 -0.012 0.000 0.908 112 T HN 0.318 nan 8.240 nan 0.000 0.526 113 S N 1.325 116.995 115.700 -0.051 0.000 2.395 113 S HA -0.069 4.401 4.470 -0.000 0.000 0.225 113 S C 1.261 175.860 174.600 -0.002 0.000 1.027 113 S CA 0.851 59.038 58.200 -0.021 0.000 0.965 113 S CB -0.684 62.534 63.200 0.029 0.000 0.812 113 S HN 0.723 nan 8.310 nan 0.000 0.482 114 Q N 0.754 120.553 119.800 -0.002 0.000 2.457 114 Q HA -0.128 4.212 4.340 -0.000 0.000 0.283 114 Q C -0.922 175.107 176.000 0.048 0.000 1.234 114 Q CA 0.932 56.754 55.803 0.031 0.000 0.877 114 Q CB -2.638 26.126 28.738 0.043 0.000 1.250 114 Q HN 0.529 nan 8.270 nan 0.000 0.481 115 T N 0.294 114.893 114.554 0.075 0.000 2.840 115 T HA 0.505 4.854 4.350 -0.000 0.000 0.287 115 T C -0.107 174.707 174.700 0.190 0.000 0.991 115 T CA -0.553 61.601 62.100 0.091 0.000 0.964 115 T CB 1.957 70.806 68.868 -0.032 0.000 0.954 115 T HN 0.059 nan 8.240 nan 0.000 0.438 116 V N 2.984 122.988 119.914 0.150 0.000 2.407 116 V HA 0.791 4.911 4.120 -0.000 0.000 0.278 116 V C 0.265 176.474 176.094 0.191 0.000 1.037 116 V CA -0.562 61.848 62.300 0.184 0.000 0.900 116 V CB 1.053 32.955 31.823 0.131 0.000 0.983 116 V HN 1.078 nan 8.190 nan 0.000 0.459 117 A N 4.532 127.510 122.820 0.264 0.000 2.413 117 A HA 0.869 5.189 4.320 -0.000 0.000 0.307 117 A C -0.953 176.751 177.584 0.201 0.000 1.087 117 A CA -0.603 51.554 52.037 0.199 0.000 0.750 117 A CB 1.974 21.035 19.000 0.102 0.000 1.296 117 A HN 0.593 nan 8.150 nan 0.000 0.423 118 V N 2.608 122.651 119.914 0.215 0.000 2.328 118 V HA 0.360 4.480 4.120 -0.000 0.000 0.278 118 V C -0.037 176.024 176.094 -0.055 0.000 1.021 118 V CA -0.341 62.023 62.300 0.105 0.000 0.838 118 V CB 0.811 32.759 31.823 0.208 0.000 0.999 118 V HN 0.991 nan 8.190 nan 0.000 0.447 119 E N 4.243 124.326 120.200 -0.194 0.000 2.191 119 E HA 0.622 4.972 4.350 -0.000 0.000 0.274 119 E C -1.527 174.775 176.600 -0.497 0.000 0.948 119 E CA -0.725 55.585 56.400 -0.149 0.000 0.802 119 E CB 1.614 31.327 29.700 0.021 0.000 1.137 119 E HN 0.429 nan 8.360 nan 0.000 0.397 120 F N 1.905 121.896 119.950 0.069 0.000 2.310 120 F HA 0.227 4.754 4.527 -0.000 0.000 0.365 120 F C -0.255 175.710 175.800 0.275 0.000 1.080 120 F CA -0.959 57.037 58.000 -0.007 0.000 1.187 120 F CB 0.937 39.892 39.000 -0.074 0.000 1.465 120 F HN 0.449 nan 8.300 nan 0.000 0.496 121 D N 1.522 122.079 120.400 0.261 0.000 2.329 121 D HA 0.174 4.813 4.640 -0.000 0.000 0.232 121 D C 0.920 177.404 176.300 0.306 0.000 1.088 121 D CA -0.155 53.948 54.000 0.170 0.000 0.835 121 D CB 1.500 42.168 40.800 -0.219 0.000 1.078 121 D HN 0.509 nan 8.370 nan 0.000 0.495 122 T N 0.779 115.567 114.554 0.389 0.000 3.069 122 T HA 0.239 4.589 4.350 -0.000 0.000 0.252 122 T C 0.265 175.176 174.700 0.353 0.000 1.053 122 T CA -0.403 61.901 62.100 0.339 0.000 0.964 122 T CB -0.149 68.921 68.868 0.338 0.000 1.005 122 T HN 0.230 nan 8.240 nan 0.000 0.532 123 F N 1.693 121.760 119.950 0.194 0.000 2.574 123 F HA 0.533 5.060 4.527 -0.000 0.000 0.313 123 F C -1.514 174.417 175.800 0.218 0.000 1.130 123 F CA -2.215 55.894 58.000 0.180 0.000 0.936 123 F CB 1.609 40.690 39.000 0.136 0.000 1.219 123 F HN 0.109 nan 8.300 nan 0.000 0.445 124 Y N 5.633 125.653 120.300 -0.468 0.000 2.486 124 Y HA 0.374 4.924 4.550 -0.000 0.000 0.348 124 Y C -0.850 174.790 175.900 -0.433 0.000 1.000 124 Y CA -0.594 57.311 58.100 -0.324 0.000 1.253 124 Y CB 0.041 38.308 38.460 -0.323 0.000 1.140 124 Y HN 0.517 nan 8.280 nan 0.000 0.526 125 N N 5.218 123.483 118.700 -0.725 0.000 2.462 125 N HA 0.380 5.119 4.740 -0.000 0.000 0.242 125 N C 0.708 175.373 175.510 -1.409 0.000 1.010 125 N CA 0.236 52.667 53.050 -1.031 0.000 0.939 125 N CB 1.591 39.297 38.487 -1.301 0.000 1.127 125 N HN 0.778 nan 8.380 nan 0.000 0.509 126 A N 2.370 124.404 122.820 -1.309 0.000 1.978 126 A HA -0.186 4.134 4.320 -0.000 0.000 0.220 126 A C 2.148 179.389 177.584 -0.571 0.000 1.170 126 A CA 1.872 53.318 52.037 -0.985 0.000 0.636 126 A CB -0.658 18.063 19.000 -0.465 0.000 0.810 126 A HN 0.678 nan 8.150 nan 0.000 0.448 127 A N -1.721 120.728 122.820 -0.618 0.000 2.070 127 A HA 0.037 4.356 4.320 -0.000 0.000 0.220 127 A C 1.552 179.079 177.584 -0.095 0.000 1.159 127 A CA 1.640 53.488 52.037 -0.316 0.000 0.656 127 A CB -0.668 18.202 19.000 -0.216 0.000 0.800 127 A HN 1.370 nan 8.150 nan 0.000 0.453 128 W N -3.365 117.858 121.300 -0.128 0.000 1.189 128 W HA 0.395 5.055 4.660 -0.000 0.000 0.167 128 W C -0.892 175.595 176.519 -0.054 0.000 0.719 128 W CA -0.560 56.741 57.345 -0.073 0.000 0.700 128 W CB -0.051 29.367 29.460 -0.071 0.000 0.783 128 W HN -0.140 nan 8.180 nan 0.000 0.469 129 D N 2.968 123.289 120.400 -0.131 0.000 2.354 129 D HA 0.269 4.909 4.640 -0.000 0.000 0.247 129 D C -2.147 174.209 176.300 0.093 0.000 1.138 129 D CA -1.416 52.633 54.000 0.082 0.000 0.958 129 D CB 0.740 41.570 40.800 0.051 0.000 1.144 129 D HN -0.271 nan 8.370 nan 0.000 0.458 130 P HA 0.006 nan 4.420 nan 0.000 0.265 130 P C 0.524 177.871 177.300 0.077 0.000 1.193 130 P CA 0.076 63.160 63.100 -0.025 0.000 0.765 130 P CB 0.437 32.023 31.700 -0.190 0.000 0.823 131 S N 2.056 117.787 115.700 0.051 0.000 2.423 131 S HA -0.197 4.273 4.470 -0.000 0.000 0.231 131 S C 1.349 175.871 174.600 -0.131 0.000 1.014 131 S CA 1.138 59.357 58.200 0.031 0.000 0.965 131 S CB -1.157 62.053 63.200 0.018 0.000 0.785 131 S HN 0.677 nan 8.310 nan 0.000 0.495 132 N N 1.894 120.526 118.700 -0.114 0.000 2.573 132 N HA -0.164 4.576 4.740 -0.000 0.000 0.187 132 N C 0.173 175.541 175.510 -0.236 0.000 1.107 132 N CA 0.803 53.770 53.050 -0.139 0.000 0.918 132 N CB -0.451 37.994 38.487 -0.070 0.000 0.966 132 N HN 0.371 nan 8.380 nan 0.000 0.448 133 K N -0.644 119.520 120.400 -0.393 0.000 3.472 133 K HA -0.152 4.167 4.320 -0.000 0.000 0.315 133 K C -0.848 175.652 176.600 -0.166 0.000 1.320 133 K CA 1.075 57.017 56.287 -0.576 0.000 0.962 133 K CB -1.405 30.644 32.500 -0.753 0.000 1.251 133 K HN 0.558 nan 8.250 nan 0.000 0.443 134 E N 1.686 121.868 120.200 -0.031 0.000 2.373 134 E HA 0.161 4.511 4.350 -0.000 0.000 0.263 134 E C 0.378 177.135 176.600 0.263 0.000 1.073 134 E CA -0.398 56.046 56.400 0.073 0.000 0.894 134 E CB 0.739 30.488 29.700 0.083 0.000 1.008 134 E HN 0.125 nan 8.360 nan 0.000 0.420 135 R N 1.684 122.317 120.500 0.221 0.000 2.738 135 R HA 0.161 4.501 4.340 -0.000 0.000 0.268 135 R C 0.386 176.997 176.300 0.519 0.000 1.062 135 R CA 0.163 56.451 56.100 0.314 0.000 1.158 135 R CB 0.343 30.659 30.300 0.027 0.000 1.046 135 R HN 0.684 nan 8.270 nan 0.000 0.493 136 H N -1.083 118.347 119.070 0.600 0.000 3.024 136 H HA 0.254 4.810 4.556 -0.000 0.000 0.324 136 H C -1.204 174.362 175.328 0.398 0.000 1.347 136 H CA -0.882 55.464 56.048 0.497 0.000 1.182 136 H CB 0.508 30.441 29.762 0.284 0.000 1.889 136 H HN 0.367 nan 8.280 nan 0.000 0.528 137 I N 1.388 122.114 120.570 0.260 0.000 2.365 137 I HA 0.536 4.706 4.170 -0.000 0.000 0.291 137 I C 0.830 176.980 176.117 0.054 0.000 1.004 137 I CA 0.000 61.253 61.300 -0.078 0.000 1.311 137 I CB 1.568 39.466 38.000 -0.171 0.000 1.401 137 I HN 0.722 nan 8.210 nan 0.000 0.491 138 G N 6.595 115.380 108.800 -0.026 0.000 2.571 138 G HA2 0.676 4.635 3.960 -0.000 0.000 0.304 138 G HA3 0.676 4.635 3.960 -0.000 0.000 0.304 138 G C -0.894 174.019 174.900 0.021 0.000 1.314 138 G CA -0.568 44.591 45.100 0.099 0.000 0.975 138 G HN 0.347 nan 8.290 nan 0.000 0.485 139 I N 1.671 122.273 120.570 0.053 0.000 2.331 139 I HA 0.310 4.480 4.170 -0.000 0.000 0.292 139 I C -0.981 175.178 176.117 0.070 0.000 0.998 139 I CA -0.636 60.704 61.300 0.067 0.000 1.267 139 I CB 1.509 39.555 38.000 0.076 0.000 1.386 139 I HN 0.268 nan 8.210 nan 0.000 0.476 140 D N 6.021 126.476 120.400 0.091 0.000 2.408 140 D HA 0.439 5.078 4.640 -0.000 0.000 0.243 140 D C -0.547 175.782 176.300 0.048 0.000 1.075 140 D CA -0.177 53.843 54.000 0.033 0.000 0.832 140 D CB 2.711 43.590 40.800 0.131 0.000 1.162 140 D HN 0.078 nan 8.370 nan 0.000 0.515 141 V N 3.262 123.143 119.914 -0.056 0.000 2.380 141 V HA 0.239 4.359 4.120 -0.000 0.000 0.286 141 V C 0.438 176.404 176.094 -0.214 0.000 1.015 141 V CA -0.867 61.424 62.300 -0.016 0.000 0.834 141 V CB 0.801 32.671 31.823 0.079 0.000 1.009 141 V HN 0.699 nan 8.190 nan 0.000 0.428 142 N N 1.999 120.523 118.700 -0.293 0.000 2.708 142 N HA -0.199 4.541 4.740 -0.000 0.000 0.251 142 N C 0.081 175.171 175.510 -0.699 0.000 1.123 142 N CA 1.184 53.947 53.050 -0.478 0.000 0.739 142 N CB -0.325 37.651 38.487 -0.852 0.000 1.113 142 N HN 0.685 nan 8.380 nan 0.000 0.561 143 S N -1.307 113.760 115.700 -1.055 0.000 2.547 143 S HA 0.468 4.937 4.470 -0.000 0.000 0.270 143 S C 0.181 174.046 174.600 -1.224 0.000 1.150 143 S CA -0.802 56.857 58.200 -0.901 0.000 0.850 143 S CB 1.381 64.331 63.200 -0.416 0.000 1.118 143 S HN 0.136 nan 8.310 nan 0.000 0.461 144 I N 2.912 122.991 120.570 -0.820 0.000 2.928 144 I HA 0.256 4.426 4.170 -0.000 0.000 0.266 144 I C 0.962 176.776 176.117 -0.505 0.000 1.234 144 I CA 0.964 61.905 61.300 -0.599 0.000 1.483 144 I CB -0.289 37.261 38.000 -0.749 0.000 1.097 144 I HN 0.621 nan 8.210 nan 0.000 0.455 145 K N 1.165 121.327 120.400 -0.396 0.000 2.262 145 K HA 0.200 4.520 4.320 -0.000 0.000 0.288 145 K C -0.014 176.547 176.600 -0.066 0.000 1.090 145 K CA -0.070 56.146 56.287 -0.119 0.000 0.918 145 K CB 0.268 32.749 32.500 -0.032 0.000 1.139 145 K HN 0.128 nan 8.250 nan 0.000 0.462 146 S N 2.296 118.005 115.700 0.016 0.000 2.563 146 S HA -0.056 4.414 4.470 -0.000 0.000 0.284 146 S C 1.455 176.072 174.600 0.029 0.000 1.331 146 S CA -0.371 57.848 58.200 0.032 0.000 1.047 146 S CB 1.226 64.490 63.200 0.106 0.000 0.859 146 S HN 0.598 nan 8.310 nan 0.000 0.514 147 V N -0.916 119.016 119.914 0.030 0.000 3.129 147 V HA 0.230 4.350 4.120 -0.000 0.000 0.259 147 V C 0.483 176.602 176.094 0.042 0.000 1.116 147 V CA 0.750 63.072 62.300 0.037 0.000 1.127 147 V CB -0.661 31.188 31.823 0.043 0.000 0.742 147 V HN 0.667 nan 8.190 nan 0.000 0.474 148 N N 0.609 119.340 118.700 0.051 0.000 2.324 148 N HA 0.512 5.252 4.740 -0.000 0.000 0.285 148 N C -0.910 174.643 175.510 0.072 0.000 1.076 148 N CA 0.393 53.474 53.050 0.052 0.000 0.864 148 N CB 2.414 40.930 38.487 0.048 0.000 1.632 148 N HN 0.546 nan 8.380 nan 0.000 0.478 149 T N -0.447 114.152 114.554 0.075 0.000 2.876 149 T HA 0.550 4.900 4.350 -0.000 0.000 0.289 149 T C -0.687 174.082 174.700 0.115 0.000 1.014 149 T CA -0.829 61.344 62.100 0.122 0.000 0.986 149 T CB 1.982 70.895 68.868 0.075 0.000 1.021 149 T HN 0.289 nan 8.240 nan 0.000 0.458 150 K N 1.944 122.440 120.400 0.160 0.000 2.323 150 K HA 0.432 4.752 4.320 -0.000 0.000 0.259 150 K C -0.264 176.492 176.600 0.260 0.000 0.947 150 K CA -0.582 55.804 56.287 0.164 0.000 0.819 150 K CB 1.788 34.369 32.500 0.135 0.000 1.109 150 K HN 0.791 nan 8.250 nan 0.000 0.429 151 S N 2.748 118.587 115.700 0.232 0.000 2.593 151 S HA -0.091 4.379 4.470 -0.000 0.000 0.300 151 S C -0.718 174.100 174.600 0.364 0.000 1.267 151 S CA 0.242 58.608 58.200 0.277 0.000 1.065 151 S CB -0.033 63.270 63.200 0.171 0.000 0.807 151 S HN 0.523 nan 8.310 nan 0.000 0.499 152 W N 4.108 125.526 121.300 0.197 0.000 2.781 152 W HA 0.472 5.132 4.660 -0.000 0.000 0.333 152 W C -1.374 175.264 176.519 0.198 0.000 1.047 152 W CA -1.128 56.343 57.345 0.211 0.000 1.236 152 W CB 0.469 30.082 29.460 0.255 0.000 1.394 152 W HN 0.502 nan 8.180 nan 0.000 0.466 153 N N 5.095 123.745 118.700 -0.082 0.000 2.469 153 N HA 0.225 4.965 4.740 -0.000 0.000 0.239 153 N C -0.593 174.588 175.510 -0.549 0.000 1.053 153 N CA -0.478 52.407 53.050 -0.276 0.000 0.937 153 N CB 0.608 39.055 38.487 -0.067 0.000 1.163 153 N HN 0.464 nan 8.380 nan 0.000 0.509 154 L N 2.547 123.276 121.223 -0.823 0.000 2.584 154 L HA -0.004 4.336 4.340 -0.000 0.000 0.272 154 L C -0.230 176.444 176.870 -0.326 0.000 1.195 154 L CA 0.634 55.071 54.840 -0.672 0.000 0.920 154 L CB 0.192 41.911 42.059 -0.568 0.000 1.173 154 L HN 0.524 nan 8.230 nan 0.000 0.489 155 Q N 5.331 124.942 119.800 -0.316 0.000 2.421 155 Q HA 0.208 4.548 4.340 -0.000 0.000 0.242 155 Q C -0.326 175.535 176.000 -0.232 0.000 1.024 155 Q CA -0.164 55.392 55.803 -0.411 0.000 0.891 155 Q CB 0.491 28.706 28.738 -0.871 0.000 1.222 155 Q HN 0.717 nan 8.270 nan 0.000 0.483 156 N N 1.022 119.628 118.700 -0.156 0.000 2.454 156 N HA 0.004 4.744 4.740 -0.000 0.000 0.260 156 N C 0.856 176.317 175.510 -0.081 0.000 1.218 156 N CA 0.774 53.769 53.050 -0.093 0.000 0.904 156 N CB 0.353 38.788 38.487 -0.085 0.000 1.065 156 N HN 0.875 nan 8.380 nan 0.000 0.462 157 G N 1.736 110.504 108.800 -0.053 0.000 2.175 157 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.265 157 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.265 157 G C -0.029 174.842 174.900 -0.049 0.000 0.979 157 G CA 0.187 45.260 45.100 -0.045 0.000 0.663 157 G HN 0.662 nan 8.290 nan 0.000 0.533 158 E N 0.259 120.423 120.200 -0.059 0.000 2.249 158 E HA 0.359 4.709 4.350 -0.000 0.000 0.280 158 E C 0.650 177.260 176.600 0.017 0.000 1.016 158 E CA -0.755 55.627 56.400 -0.030 0.000 0.830 158 E CB 0.685 30.322 29.700 -0.105 0.000 1.081 158 E HN 0.364 nan 8.360 nan 0.000 0.395 159 R N 0.959 121.465 120.500 0.009 0.000 2.449 159 R HA 0.230 4.570 4.340 -0.000 0.000 0.296 159 R C -0.192 176.090 176.300 -0.030 0.000 1.047 159 R CA -0.016 56.056 56.100 -0.047 0.000 1.018 159 R CB 0.671 30.959 30.300 -0.019 0.000 0.962 159 R HN 0.355 nan 8.270 nan 0.000 0.428 160 A N 3.624 126.264 122.820 -0.301 0.000 2.312 160 A HA 0.343 4.662 4.320 -0.000 0.000 0.326 160 A C -0.617 176.788 177.584 -0.298 0.000 1.172 160 A CA -0.848 50.896 52.037 -0.488 0.000 0.821 160 A CB 0.739 19.192 19.000 -0.913 0.000 1.166 160 A HN 0.859 nan 8.150 nan 0.000 0.493 161 N N 0.431 118.978 118.700 -0.254 0.000 2.426 161 N HA 0.503 5.243 4.740 -0.000 0.000 0.275 161 N C -1.048 174.295 175.510 -0.277 0.000 1.019 161 N CA -0.455 52.478 53.050 -0.194 0.000 0.941 161 N CB 1.911 40.317 38.487 -0.134 0.000 1.123 161 N HN 0.371 nan 8.380 nan 0.000 0.486 162 V N 2.390 122.044 119.914 -0.434 0.000 2.513 162 V HA 0.444 4.564 4.120 -0.000 0.000 0.299 162 V C -0.111 175.655 176.094 -0.547 0.000 1.035 162 V CA -0.777 61.176 62.300 -0.579 0.000 0.889 162 V CB 1.770 32.924 31.823 -1.115 0.000 0.988 162 V HN 0.300 nan 8.190 nan 0.000 0.440 163 V N 5.798 125.519 119.914 -0.322 0.000 2.495 163 V HA 0.559 4.679 4.120 -0.000 0.000 0.298 163 V C -0.366 175.637 176.094 -0.152 0.000 1.031 163 V CA -0.389 61.775 62.300 -0.227 0.000 0.871 163 V CB 1.754 33.494 31.823 -0.139 0.000 0.988 163 V HN 0.697 nan 8.190 nan 0.000 0.432 164 I N 3.927 124.426 120.570 -0.119 0.000 2.418 164 I HA 0.792 4.962 4.170 -0.000 0.000 0.287 164 I C 0.011 176.138 176.117 0.016 0.000 1.008 164 I CA -0.575 60.714 61.300 -0.019 0.000 1.104 164 I CB 1.930 39.942 38.000 0.019 0.000 1.264 164 I HN 0.677 nan 8.210 nan 0.000 0.438 165 A N 6.206 129.010 122.820 -0.027 0.000 2.356 165 A HA 0.775 5.095 4.320 -0.000 0.000 0.310 165 A C -1.507 175.950 177.584 -0.211 0.000 1.075 165 A CA -0.388 51.584 52.037 -0.109 0.000 0.746 165 A CB 1.240 20.183 19.000 -0.095 0.000 1.221 165 A HN 0.588 nan 8.150 nan 0.000 0.443 166 F N 2.407 121.958 119.950 -0.665 0.000 2.477 166 F HA 0.482 5.009 4.527 -0.000 0.000 0.335 166 F C -0.197 175.364 175.800 -0.398 0.000 1.130 166 F CA -0.655 56.946 58.000 -0.665 0.000 0.948 166 F CB 1.547 39.753 39.000 -1.324 0.000 1.154 166 F HN 0.626 nan 8.300 nan 0.000 0.439 167 N N 4.659 122.795 118.700 -0.939 0.000 2.527 167 N HA 0.453 5.193 4.740 -0.000 0.000 0.236 167 N C 0.603 175.593 175.510 -0.866 0.000 0.999 167 N CA 0.142 52.796 53.050 -0.661 0.000 0.935 167 N CB 1.410 39.657 38.487 -0.400 0.000 1.132 167 N HN 0.789 nan 8.380 nan 0.000 0.511 168 A N 3.396 125.894 122.820 -0.537 0.000 2.015 168 A HA -0.036 4.284 4.320 -0.000 0.000 0.219 168 A C 2.155 179.630 177.584 -0.181 0.000 1.163 168 A CA 1.359 53.236 52.037 -0.266 0.000 0.646 168 A CB -0.562 18.461 19.000 0.039 0.000 0.806 168 A HN 0.765 nan 8.150 nan 0.000 0.448 169 A N -1.786 120.922 122.820 -0.185 0.000 2.024 169 A HA -0.057 4.263 4.320 -0.000 0.000 0.220 169 A C 2.023 179.526 177.584 -0.135 0.000 1.164 169 A CA 2.329 54.291 52.037 -0.126 0.000 0.643 169 A CB -0.410 18.523 19.000 -0.111 0.000 0.806 169 A HN 0.398 nan 8.150 nan 0.000 0.451 170 T N -2.646 111.782 114.554 -0.209 0.000 3.028 170 T HA 0.118 4.468 4.350 -0.000 0.000 0.262 170 T C 0.243 174.831 174.700 -0.187 0.000 0.916 170 T CA 0.297 62.290 62.100 -0.179 0.000 0.873 170 T CB 0.059 68.817 68.868 -0.183 0.000 1.232 170 T HN 0.439 nan 8.240 nan 0.000 0.529 171 N N 1.016 119.530 118.700 -0.309 0.000 2.708 171 N HA -0.126 4.613 4.740 -0.000 0.000 0.251 171 N C -0.333 175.085 175.510 -0.154 0.000 1.123 171 N CA 0.374 53.293 53.050 -0.219 0.000 0.739 171 N CB -1.545 36.977 38.487 0.058 0.000 1.113 171 N HN 0.329 nan 8.380 nan 0.000 0.561 172 V N 1.239 120.971 119.914 -0.303 0.000 2.432 172 V HA 0.244 4.364 4.120 -0.000 0.000 0.271 172 V C 0.426 176.428 176.094 -0.152 0.000 1.046 172 V CA -0.539 61.669 62.300 -0.153 0.000 0.945 172 V CB 1.235 32.973 31.823 -0.141 0.000 0.992 172 V HN 0.185 nan 8.190 nan 0.000 0.471 173 L N 6.549 127.822 121.223 0.084 0.000 2.276 173 L HA 0.521 4.861 4.340 -0.000 0.000 0.286 173 L C 0.229 177.132 176.870 0.056 0.000 1.061 173 L CA 0.768 55.703 54.840 0.159 0.000 0.807 173 L CB 1.569 43.792 42.059 0.273 0.000 1.177 173 L HN 0.665 nan 8.230 nan 0.000 0.429 174 T N 4.333 118.896 114.554 0.016 0.000 2.807 174 T HA 0.607 4.957 4.350 -0.000 0.000 0.279 174 T C -0.817 173.891 174.700 0.013 0.000 0.993 174 T CA -0.413 61.687 62.100 -0.001 0.000 0.970 174 T CB 1.522 70.368 68.868 -0.038 0.000 0.950 174 T HN 0.285 nan 8.240 nan 0.000 0.441 175 V N 3.326 123.250 119.914 0.017 0.000 2.495 175 V HA 0.606 4.726 4.120 -0.000 0.000 0.298 175 V C 0.077 176.173 176.094 0.002 0.000 1.031 175 V CA -0.710 61.602 62.300 0.019 0.000 0.871 175 V CB 1.891 33.731 31.823 0.028 0.000 0.988 175 V HN 0.945 nan 8.190 nan 0.000 0.432 176 T N 5.984 120.525 114.554 -0.022 0.000 2.812 176 T HA 0.610 4.959 4.350 -0.000 0.000 0.282 176 T C -0.755 173.913 174.700 -0.053 0.000 0.990 176 T CA -0.267 61.815 62.100 -0.031 0.000 0.960 176 T CB 1.418 70.259 68.868 -0.045 0.000 0.948 176 T HN 0.565 nan 8.240 nan 0.000 0.438 177 L N 3.186 124.385 121.223 -0.041 0.000 2.341 177 L HA 0.751 5.091 4.340 -0.000 0.000 0.278 177 L C -0.722 176.052 176.870 -0.159 0.000 1.005 177 L CA -0.195 54.573 54.840 -0.120 0.000 0.818 177 L CB 1.577 43.571 42.059 -0.108 0.000 1.259 177 L HN 0.573 nan 8.230 nan 0.000 0.418 178 T N 3.106 117.519 114.554 -0.235 0.000 2.861 178 T HA 0.537 4.886 4.350 -0.000 0.000 0.287 178 T C -1.320 173.223 174.700 -0.260 0.000 1.003 178 T CA -0.237 61.765 62.100 -0.164 0.000 0.977 178 T CB 1.029 69.848 68.868 -0.081 0.000 0.996 178 T HN 0.294 nan 8.240 nan 0.000 0.448 179 Y N 2.214 122.527 120.300 0.023 0.000 2.487 179 Y HA 0.387 4.937 4.550 -0.000 0.000 0.337 179 Y C -1.376 174.525 175.900 0.002 0.000 1.076 179 Y CA -2.224 55.879 58.100 0.006 0.000 1.115 179 Y CB 0.840 39.317 38.460 0.027 0.000 1.235 179 Y HN 0.447 nan 8.280 nan 0.000 0.468 180 P HA -0.067 nan 4.420 nan 0.000 0.216 180 P C -0.320 177.023 177.300 0.072 0.000 1.153 180 P CA 1.415 64.569 63.100 0.089 0.000 0.848 180 P CB 0.527 32.267 31.700 0.067 0.000 0.787 181 N N 0.000 118.740 118.700 0.067 0.000 1.763 181 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 181 N CA 0.000 53.072 53.050 0.037 0.000 0.885 181 N CB 0.000 38.486 38.487 -0.001 0.000 1.341 181 N HN 0.000 nan 8.380 nan 0.000 0.667