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 1q5q_1_K DATA FIRST_RESID 1 DATA SEQUENCE TTIVALTYKG GVLLAGDRRA TQGNLIASRD VEKVYVTDEY SAAGIAGTAG DATA SEQUENCE IAIELVRLFA VELEHYEKIE GVPLTFDGKA NRLASMVRGN LGAAMQGLAV DATA SEQUENCE VPLLVGYDLD ADDESRAGRI VSYDVVGGRY EERAGYHAVG SGSLFAKSAL DATA SEQUENCE KKIYSPDSDE ETALRAAIES LYDAADDDSA TGGPDLTRGI YPTAVTITQA DATA SEQUENCE GAVHVSEETT SELARRIVAE RTEQ 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 0.000 174.730 174.700 0.049 0.000 1.109 1 T CA 0.000 62.124 62.100 0.040 0.000 1.349 1 T CB 0.000 68.894 68.868 0.044 0.000 0.612 2 T N 2.440 117.025 114.554 0.051 0.000 3.071 2 T HA 0.663 5.013 4.350 -0.000 0.000 0.311 2 T C -0.998 173.739 174.700 0.063 0.000 1.042 2 T CA -0.475 61.660 62.100 0.058 0.000 1.028 2 T CB 0.817 69.724 68.868 0.064 0.000 1.068 2 T HN 0.487 nan 8.240 nan 0.000 0.451 3 I N 2.658 123.269 120.570 0.068 0.000 2.498 3 I HA 0.671 4.841 4.170 -0.000 0.000 0.290 3 I C -0.659 175.509 176.117 0.085 0.000 1.032 3 I CA -1.085 60.264 61.300 0.083 0.000 1.073 3 I CB 2.116 40.174 38.000 0.097 0.000 1.251 3 I HN 0.323 nan 8.210 nan 0.000 0.426 4 V N 5.706 125.679 119.914 0.097 0.000 2.769 4 V HA 0.922 5.042 4.120 -0.000 0.000 0.312 4 V C -0.850 175.328 176.094 0.140 0.000 1.061 4 V CA -0.291 62.074 62.300 0.108 0.000 0.931 4 V CB 1.951 33.830 31.823 0.093 0.000 1.010 4 V HN 0.803 nan 8.190 nan 0.000 0.433 5 A N 6.007 128.928 122.820 0.169 0.000 2.374 5 A HA 0.905 5.225 4.320 -0.000 0.000 0.305 5 A C -1.698 176.001 177.584 0.193 0.000 1.053 5 A CA -0.478 51.668 52.037 0.181 0.000 0.726 5 A CB 1.432 20.544 19.000 0.188 0.000 1.229 5 A HN 0.766 nan 8.150 nan 0.000 0.431 6 L N 0.961 122.312 121.223 0.214 0.000 2.408 6 L HA 0.628 4.968 4.340 -0.000 0.000 0.268 6 L C 0.340 177.407 176.870 0.328 0.000 0.986 6 L CA 0.010 55.012 54.840 0.270 0.000 0.820 6 L CB 2.529 44.787 42.059 0.332 0.000 1.303 6 L HN 0.693 nan 8.230 nan 0.000 0.411 7 T N 2.114 116.864 114.554 0.327 0.000 2.875 7 T HA 0.698 5.048 4.350 -0.000 0.000 0.284 7 T C -1.220 173.739 174.700 0.432 0.000 0.995 7 T CA -0.074 62.184 62.100 0.264 0.000 1.060 7 T CB 0.560 69.522 68.868 0.156 0.000 0.967 7 T HN 0.475 nan 8.240 nan 0.000 0.476 8 Y N 0.664 121.061 120.300 0.162 0.000 2.670 8 Y HA 0.616 5.166 4.550 -0.000 0.000 0.334 8 Y C 0.903 176.854 175.900 0.085 0.000 1.185 8 Y CA -1.440 56.730 58.100 0.116 0.000 1.053 8 Y CB 0.542 39.059 38.460 0.096 0.000 1.298 8 Y HN 0.366 nan 8.280 nan 0.000 0.459 9 K N 1.174 121.709 120.400 0.224 0.000 2.023 9 K HA -0.173 4.147 4.320 -0.000 0.000 0.227 9 K C 1.962 178.586 176.600 0.040 0.000 1.054 9 K CA 2.959 59.318 56.287 0.121 0.000 0.977 9 K CB -1.160 31.432 32.500 0.153 0.000 0.733 9 K HN 1.059 nan 8.250 nan 0.000 0.451 10 G N -1.777 107.084 108.800 0.102 0.000 2.480 10 G HA2 0.030 3.990 3.960 -0.000 0.000 0.216 10 G HA3 0.030 3.990 3.960 -0.000 0.000 0.216 10 G C 0.976 175.804 174.900 -0.121 0.000 1.200 10 G CA 1.365 46.484 45.100 0.031 0.000 0.782 10 G HN 0.694 nan 8.290 nan 0.000 0.554 11 G N -1.681 106.699 108.800 -0.700 0.000 3.206 11 G HA2 0.518 4.478 3.960 -0.000 0.000 0.146 11 G HA3 0.518 4.478 3.960 -0.000 0.000 0.146 11 G C -1.123 173.357 174.900 -0.700 0.000 1.214 11 G CA 0.525 45.366 45.100 -0.432 0.000 1.297 11 G HN 1.072 nan 8.290 nan 0.000 0.659 12 V N -0.963 118.764 119.914 -0.311 0.000 3.130 12 V HA 0.916 5.036 4.120 -0.000 0.000 0.310 12 V C -0.731 175.506 176.094 0.238 0.000 1.158 12 V CA -0.828 61.462 62.300 -0.017 0.000 1.029 12 V CB 1.253 33.089 31.823 0.021 0.000 1.057 12 V HN 1.548 nan 8.190 nan 0.000 0.436 13 L N 0.143 121.547 121.223 0.302 0.000 2.409 13 L HA 0.928 5.268 4.340 -0.000 0.000 0.255 13 L C -1.361 175.621 176.870 0.186 0.000 1.027 13 L CA -0.784 54.209 54.840 0.255 0.000 0.834 13 L CB 2.126 44.351 42.059 0.277 0.000 1.426 13 L HN 0.708 nan 8.230 nan 0.000 0.411 14 L N 1.090 122.402 121.223 0.148 0.000 2.431 14 L HA 0.971 5.311 4.340 -0.000 0.000 0.266 14 L C -0.861 176.075 176.870 0.111 0.000 0.978 14 L CA -0.690 54.231 54.840 0.135 0.000 0.822 14 L CB 2.130 44.269 42.059 0.134 0.000 1.310 14 L HN 1.083 nan 8.230 nan 0.000 0.409 15 A N 1.867 124.750 122.820 0.105 0.000 2.486 15 A HA 0.930 5.250 4.320 -0.000 0.000 0.300 15 A C -0.758 176.876 177.584 0.084 0.000 1.048 15 A CA -0.231 51.859 52.037 0.088 0.000 0.696 15 A CB 2.023 21.073 19.000 0.084 0.000 1.278 15 A HN 0.747 nan 8.150 nan 0.000 0.405 16 G N 0.906 109.749 108.800 0.072 0.000 2.660 16 G HA2 0.599 4.559 3.960 -0.000 0.000 0.294 16 G HA3 0.599 4.559 3.960 -0.000 0.000 0.294 16 G C -1.002 173.933 174.900 0.057 0.000 1.369 16 G CA -0.276 44.865 45.100 0.067 0.000 0.912 16 G HN 0.895 nan 8.290 nan 0.000 0.479 17 D N -0.526 119.904 120.400 0.051 0.000 2.414 17 D HA 0.210 4.850 4.640 -0.000 0.000 0.251 17 D C 0.074 176.392 176.300 0.029 0.000 1.252 17 D CA -0.511 53.513 54.000 0.039 0.000 0.999 17 D CB 1.395 42.211 40.800 0.028 0.000 1.093 17 D HN 0.236 nan 8.370 nan 0.000 0.515 18 R N -0.679 119.830 120.500 0.015 0.000 2.437 18 R HA 0.143 4.483 4.340 -0.000 0.000 0.257 18 R C 0.740 177.041 176.300 0.001 0.000 0.927 18 R CA -0.408 55.696 56.100 0.006 0.000 1.078 18 R CB -0.111 30.185 30.300 -0.008 0.000 1.161 18 R HN 0.487 nan 8.270 nan 0.000 0.529 19 R N 1.019 121.519 120.500 0.001 0.000 2.531 19 R HA 0.525 4.865 4.340 -0.000 0.000 0.273 19 R C -1.081 175.223 176.300 0.007 0.000 1.070 19 R CA -0.030 56.068 56.100 -0.003 0.000 1.112 19 R CB 0.945 31.238 30.300 -0.012 0.000 1.049 19 R HN 0.044 nan 8.270 nan 0.000 0.508 20 A N 2.190 125.012 122.820 0.004 0.000 2.408 20 A HA 0.474 4.794 4.320 -0.000 0.000 0.295 20 A C -1.002 176.584 177.584 0.003 0.000 1.040 20 A CA -0.691 51.351 52.037 0.009 0.000 0.707 20 A CB 1.685 20.693 19.000 0.013 0.000 1.235 20 A HN 0.814 nan 8.150 nan 0.000 0.418 21 T N -0.535 114.021 114.554 0.005 0.000 2.907 21 T HA 0.673 5.023 4.350 -0.000 0.000 0.292 21 T C -0.551 174.151 174.700 0.004 0.000 1.043 21 T CA -0.592 61.509 62.100 0.001 0.000 1.003 21 T CB 1.826 70.693 68.868 -0.001 0.000 1.084 21 T HN 0.637 nan 8.240 nan 0.000 0.483 22 Q N 1.256 121.057 119.800 0.002 0.000 2.607 22 Q HA 0.489 4.829 4.340 -0.000 0.000 0.247 22 Q C 0.776 176.777 176.000 0.001 0.000 1.033 22 Q CA 0.238 56.043 55.803 0.003 0.000 0.769 22 Q CB -0.178 28.561 28.738 0.002 0.000 1.169 22 Q HN 1.324 nan 8.270 nan 0.000 0.508 23 G N 3.262 112.064 108.800 0.002 0.000 2.552 23 G HA2 -0.384 3.576 3.960 -0.000 0.000 0.267 23 G HA3 -0.384 3.576 3.960 -0.000 0.000 0.267 23 G C 0.467 175.367 174.900 -0.000 0.000 1.174 23 G CA 0.314 45.415 45.100 0.002 0.000 0.955 23 G HN 0.696 nan 8.290 nan 0.000 0.546 24 N N 0.979 119.677 118.700 -0.002 0.000 2.409 24 N HA 0.105 4.845 4.740 -0.000 0.000 0.174 24 N C 1.338 176.843 175.510 -0.008 0.000 1.037 24 N CA 0.496 53.543 53.050 -0.006 0.000 0.898 24 N CB -0.065 38.419 38.487 -0.006 0.000 1.010 24 N HN 0.662 nan 8.380 nan 0.000 0.445 25 L N 1.679 122.899 121.223 -0.006 0.000 2.453 25 L HA 0.205 4.545 4.340 -0.000 0.000 0.272 25 L C 0.482 177.348 176.870 -0.007 0.000 1.182 25 L CA -0.196 54.640 54.840 -0.007 0.000 0.858 25 L CB 0.703 42.759 42.059 -0.005 0.000 1.120 25 L HN -0.007 nan 8.230 nan 0.000 0.474 26 I N 2.556 123.120 120.570 -0.010 0.000 2.352 26 I HA 0.107 4.277 4.170 -0.000 0.000 0.290 26 I C 0.934 177.046 176.117 -0.008 0.000 1.036 26 I CA 0.244 61.537 61.300 -0.011 0.000 1.336 26 I CB 1.569 39.560 38.000 -0.016 0.000 1.407 26 I HN 0.800 nan 8.210 nan 0.000 0.497 27 A N 4.232 127.049 122.820 -0.005 0.000 2.197 27 A HA 0.288 4.608 4.320 -0.000 0.000 0.210 27 A C 0.746 178.329 177.584 -0.002 0.000 1.180 27 A CA 0.197 52.233 52.037 -0.002 0.000 0.846 27 A CB 0.405 19.406 19.000 0.002 0.000 0.884 27 A HN 0.589 nan 8.150 nan 0.000 0.487 28 S N -1.631 114.067 115.700 -0.003 0.000 2.537 28 S HA 0.549 5.019 4.470 -0.000 0.000 0.271 28 S C -0.242 174.351 174.600 -0.010 0.000 1.148 28 S CA -0.637 57.561 58.200 -0.003 0.000 0.868 28 S CB 1.052 64.254 63.200 0.005 0.000 1.115 28 S HN 0.326 nan 8.310 nan 0.000 0.461 29 R N 0.870 121.361 120.500 -0.016 0.000 2.509 29 R HA 0.233 4.573 4.340 -0.000 0.000 0.297 29 R C -0.602 175.680 176.300 -0.030 0.000 0.951 29 R CA 0.226 56.309 56.100 -0.028 0.000 1.103 29 R CB 0.329 30.606 30.300 -0.038 0.000 1.283 29 R HN 0.626 nan 8.270 nan 0.000 0.534 30 D N -0.310 120.079 120.400 -0.017 0.000 2.740 30 D HA 0.059 4.699 4.640 -0.000 0.000 0.301 30 D C -0.157 176.141 176.300 -0.003 0.000 1.408 30 D CA -0.384 53.607 54.000 -0.016 0.000 0.808 30 D CB 0.046 40.836 40.800 -0.017 0.000 1.128 30 D HN -0.247 nan 8.370 nan 0.000 0.465 31 V N 0.920 120.838 119.914 0.007 0.000 2.673 31 V HA 0.058 4.178 4.120 -0.000 0.000 0.303 31 V C 0.788 176.889 176.094 0.012 0.000 1.046 31 V CA 0.135 62.449 62.300 0.024 0.000 1.126 31 V CB 0.856 32.702 31.823 0.037 0.000 0.934 31 V HN 0.179 nan 8.190 nan 0.000 0.487 32 E N 4.526 124.732 120.200 0.010 0.000 2.115 32 E HA 0.286 4.636 4.350 -0.000 0.000 0.282 32 E C 0.084 176.652 176.600 -0.053 0.000 0.987 32 E CA -0.303 56.041 56.400 -0.092 0.000 0.797 32 E CB 1.426 31.009 29.700 -0.197 0.000 1.086 32 E HN 0.581 nan 8.360 nan 0.000 0.397 33 K N 0.545 120.921 120.400 -0.040 0.000 2.374 33 K HA 0.136 4.456 4.320 -0.000 0.000 0.202 33 K C 0.493 177.160 176.600 0.112 0.000 1.040 33 K CA 0.073 56.427 56.287 0.111 0.000 1.085 33 K CB 0.974 33.534 32.500 0.100 0.000 0.873 33 K HN 0.246 nan 8.250 nan 0.000 0.539 34 V N -0.960 118.888 119.914 -0.110 0.000 2.448 34 V HA 0.547 4.667 4.120 -0.000 0.000 0.295 34 V C -1.248 174.733 176.094 -0.188 0.000 1.025 34 V CA -0.959 61.340 62.300 -0.001 0.000 0.859 34 V CB 0.417 32.260 31.823 0.034 0.000 0.988 34 V HN -0.008 nan 8.190 nan 0.000 0.431 35 Y N 2.176 122.560 120.300 0.140 0.000 2.462 35 Y HA 0.669 5.219 4.550 -0.000 0.000 0.346 35 Y C 0.145 176.121 175.900 0.126 0.000 0.976 35 Y CA -1.166 57.030 58.100 0.160 0.000 1.044 35 Y CB 2.314 40.858 38.460 0.139 0.000 1.230 35 Y HN 0.561 nan 8.280 nan 0.000 0.455 36 V N 2.516 122.566 119.914 0.227 0.000 2.470 36 V HA 0.056 4.176 4.120 -0.000 0.000 0.276 36 V C 0.777 176.970 176.094 0.166 0.000 1.040 36 V CA 0.514 62.873 62.300 0.098 0.000 1.008 36 V CB 0.785 32.588 31.823 -0.033 0.000 0.990 36 V HN 1.077 nan 8.190 nan 0.000 0.477 37 T N 0.131 114.785 114.554 0.166 0.000 3.057 37 T HA 0.158 4.508 4.350 -0.000 0.000 0.254 37 T C 0.251 174.963 174.700 0.020 0.000 1.094 37 T CA 0.501 62.678 62.100 0.129 0.000 1.088 37 T CB -0.001 69.015 68.868 0.247 0.000 0.934 37 T HN 0.823 nan 8.240 nan 0.000 0.497 38 D N -1.083 119.346 120.400 0.048 0.000 2.913 38 D HA 0.035 4.675 4.640 -0.000 0.000 0.293 38 D C 0.377 176.695 176.300 0.029 0.000 1.238 38 D CA -0.604 53.416 54.000 0.034 0.000 0.738 38 D CB 0.268 41.085 40.800 0.028 0.000 1.254 38 D HN -0.214 nan 8.370 nan 0.000 0.429 39 E N -0.513 119.696 120.200 0.015 0.000 2.200 39 E HA -0.224 4.126 4.350 -0.000 0.000 0.211 39 E C 0.272 176.634 176.600 -0.396 0.000 1.048 39 E CA 1.944 58.252 56.400 -0.152 0.000 0.851 39 E CB -0.255 29.441 29.700 -0.007 0.000 0.747 39 E HN 0.537 nan 8.360 nan 0.000 0.462 40 Y N -0.833 119.511 120.300 0.073 0.000 2.713 40 Y HA 0.216 4.766 4.550 -0.000 0.000 0.269 40 Y C 0.119 176.108 175.900 0.148 0.000 1.106 40 Y CA -0.293 57.870 58.100 0.104 0.000 1.174 40 Y CB 0.675 39.219 38.460 0.140 0.000 1.186 40 Y HN -0.107 nan 8.280 nan 0.000 0.555 41 S N -0.185 115.645 115.700 0.217 0.000 2.547 41 S HA 0.951 5.421 4.470 -0.000 0.000 0.270 41 S C -1.012 173.713 174.600 0.209 0.000 1.150 41 S CA -0.447 57.914 58.200 0.268 0.000 0.850 41 S CB 1.986 65.416 63.200 0.383 0.000 1.118 41 S HN 0.295 nan 8.310 nan 0.000 0.461 42 A N 0.600 123.565 122.820 0.242 0.000 2.594 42 A HA 1.033 5.353 4.320 -0.000 0.000 0.291 42 A C -0.766 176.971 177.584 0.256 0.000 1.105 42 A CA -0.536 51.631 52.037 0.216 0.000 0.694 42 A CB 1.155 20.238 19.000 0.138 0.000 1.291 42 A HN 2.266 nan 8.150 nan 0.000 0.410 43 A N -0.223 122.750 122.820 0.254 0.000 2.520 43 A HA 0.856 5.176 4.320 -0.000 0.000 0.298 43 A C -0.118 177.599 177.584 0.221 0.000 1.051 43 A CA 0.011 52.178 52.037 0.215 0.000 0.690 43 A CB 1.532 20.629 19.000 0.161 0.000 1.281 43 A HN 2.181 nan 8.150 nan 0.000 0.402 44 G N 0.216 109.120 108.800 0.175 0.000 2.420 44 G HA2 0.705 4.665 3.960 -0.000 0.000 0.331 44 G HA3 0.705 4.665 3.960 -0.000 0.000 0.331 44 G C -0.894 174.084 174.900 0.130 0.000 1.168 44 G CA -0.524 44.681 45.100 0.175 0.000 0.936 44 G HN 1.179 nan 8.290 nan 0.000 0.479 45 I N -0.639 120.011 120.570 0.134 0.000 2.582 45 I HA 0.827 4.997 4.170 -0.000 0.000 0.292 45 I C -0.001 176.162 176.117 0.076 0.000 1.066 45 I CA -1.957 59.389 61.300 0.077 0.000 1.053 45 I CB 1.864 39.889 38.000 0.043 0.000 1.241 45 I HN 0.648 nan 8.210 nan 0.000 0.421 46 A N 3.360 126.213 122.820 0.054 0.000 2.365 46 A HA 1.060 5.380 4.320 -0.000 0.000 0.318 46 A C 0.132 177.736 177.584 0.034 0.000 1.091 46 A CA -0.048 52.019 52.037 0.050 0.000 0.763 46 A CB 0.974 20.006 19.000 0.053 0.000 1.248 46 A HN 2.131 nan 8.150 nan 0.000 0.442 47 G N -0.268 108.550 108.800 0.031 0.000 2.384 47 G HA2 0.298 4.258 3.960 -0.000 0.000 0.668 47 G HA3 0.298 4.258 3.960 -0.000 0.000 0.668 47 G C -0.197 174.714 174.900 0.018 0.000 1.280 47 G CA -0.348 44.764 45.100 0.021 0.000 0.992 47 G HN 1.498 nan 8.290 nan 0.000 0.512 48 T N 1.483 116.043 114.554 0.011 0.000 2.393 48 T HA 0.270 4.620 4.350 -0.000 0.000 0.225 48 T C 1.972 176.677 174.700 0.009 0.000 1.123 48 T CA 1.406 63.511 62.100 0.009 0.000 1.701 48 T CB 0.046 68.915 68.868 0.002 0.000 1.100 48 T HN 1.930 nan 8.240 nan 0.000 0.472 49 A N 4.196 127.026 122.820 0.018 0.000 1.958 49 A HA -0.078 4.242 4.320 -0.000 0.000 0.221 49 A C 2.544 180.135 177.584 0.012 0.000 1.178 49 A CA 2.064 54.116 52.037 0.024 0.000 0.642 49 A CB -1.249 17.771 19.000 0.034 0.000 0.816 49 A HN 0.857 nan 8.150 nan 0.000 0.453 50 G N 0.123 108.928 108.800 0.007 0.000 2.553 50 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.218 50 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.218 50 G C 1.529 176.423 174.900 -0.009 0.000 1.195 50 G CA 1.357 46.458 45.100 0.001 0.000 0.779 50 G HN 0.522 nan 8.290 nan 0.000 0.577 51 I N 1.257 121.819 120.570 -0.013 0.000 2.233 51 I HA -0.080 4.090 4.170 -0.000 0.000 0.243 51 I C 3.352 179.447 176.117 -0.038 0.000 1.093 51 I CA 0.842 62.128 61.300 -0.024 0.000 1.380 51 I CB -0.443 37.544 38.000 -0.022 0.000 1.067 51 I HN 0.258 nan 8.210 nan 0.000 0.413 52 A N 1.640 124.440 122.820 -0.032 0.000 1.873 52 A HA -0.228 4.092 4.320 -0.000 0.000 0.218 52 A C 2.313 179.847 177.584 -0.083 0.000 1.193 52 A CA 1.877 53.886 52.037 -0.046 0.000 0.629 52 A CB -1.023 17.970 19.000 -0.012 0.000 0.826 52 A HN 0.394 nan 8.150 nan 0.000 0.447 53 I N -0.650 119.877 120.570 -0.072 0.000 2.226 53 I HA -0.209 3.961 4.170 -0.000 0.000 0.245 53 I C 2.348 178.351 176.117 -0.191 0.000 1.100 53 I CA 1.366 62.571 61.300 -0.159 0.000 1.374 53 I CB -0.409 37.564 38.000 -0.045 0.000 1.057 53 I HN 0.303 nan 8.210 nan 0.000 0.413 54 E N 0.425 120.564 120.200 -0.102 0.000 2.274 54 E HA -0.144 4.206 4.350 -0.000 0.000 0.194 54 E C 2.019 178.573 176.600 -0.077 0.000 0.996 54 E CA 0.732 57.083 56.400 -0.081 0.000 0.840 54 E CB -0.111 29.562 29.700 -0.045 0.000 0.772 54 E HN 0.329 nan 8.360 nan 0.000 0.491 55 L N 0.408 121.581 121.223 -0.084 0.000 2.044 55 L HA -0.050 4.290 4.340 -0.000 0.000 0.205 55 L C 2.263 179.097 176.870 -0.060 0.000 1.075 55 L CA 1.301 56.099 54.840 -0.071 0.000 0.747 55 L CB -0.765 41.241 42.059 -0.089 0.000 0.903 55 L HN -0.042 nan 8.230 nan 0.000 0.435 56 V N -0.041 119.804 119.914 -0.115 0.000 2.626 56 V HA -0.224 3.896 4.120 -0.000 0.000 0.252 56 V C 2.820 178.896 176.094 -0.030 0.000 1.067 56 V CA 1.886 64.141 62.300 -0.075 0.000 1.081 56 V CB -0.461 31.245 31.823 -0.195 0.000 0.686 56 V HN 0.647 nan 8.190 nan 0.000 0.468 57 R N -0.736 119.693 120.500 -0.119 0.000 2.062 57 R HA -0.105 4.235 4.340 -0.000 0.000 0.229 57 R C 2.199 178.499 176.300 0.000 0.000 1.128 57 R CA 1.963 58.019 56.100 -0.074 0.000 0.960 57 R CB -0.380 29.864 30.300 -0.093 0.000 0.855 57 R HN 0.492 nan 8.270 nan 0.000 0.432 58 L N 0.448 121.677 121.223 0.010 0.000 2.083 58 L HA -0.121 4.219 4.340 -0.000 0.000 0.209 58 L C 1.934 178.853 176.870 0.082 0.000 1.083 58 L CA 1.569 56.426 54.840 0.028 0.000 0.752 58 L CB -0.768 41.300 42.059 0.016 0.000 0.899 58 L HN 0.194 nan 8.230 nan 0.000 0.433 59 F N 0.444 120.359 119.950 -0.058 0.000 2.095 59 F HA -0.238 4.289 4.527 -0.000 0.000 0.298 59 F C 2.315 178.109 175.800 -0.011 0.000 1.104 59 F CA 1.566 59.539 58.000 -0.046 0.000 1.232 59 F CB -0.927 38.034 39.000 -0.066 0.000 0.987 59 F HN 0.151 nan 8.300 nan 0.000 0.475 60 A N -0.086 122.698 122.820 -0.059 0.000 1.883 60 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 60 A C 2.390 179.915 177.584 -0.100 0.000 1.186 60 A CA 2.181 54.137 52.037 -0.135 0.000 0.624 60 A CB -1.453 17.547 19.000 -0.000 0.000 0.822 60 A HN 0.282 nan 8.150 nan 0.000 0.444 61 V N -0.056 119.839 119.914 -0.033 0.000 2.287 61 V HA -0.299 3.821 4.120 -0.000 0.000 0.248 61 V C 2.539 178.640 176.094 0.011 0.000 1.053 61 V CA 2.429 64.729 62.300 0.000 0.000 1.027 61 V CB -0.731 31.095 31.823 0.006 0.000 0.646 61 V HN 0.755 nan 8.190 nan 0.000 0.447 62 E N -0.234 119.951 120.200 -0.024 0.000 2.085 62 E HA -0.220 4.130 4.350 -0.000 0.000 0.194 62 E C 2.235 178.843 176.600 0.013 0.000 0.994 62 E CA 1.320 57.722 56.400 0.003 0.000 0.801 62 E CB -0.107 29.594 29.700 0.002 0.000 0.743 62 E HN 0.558 nan 8.360 nan 0.000 0.453 63 L N 0.392 121.526 121.223 -0.149 0.000 2.056 63 L HA -0.163 4.177 4.340 -0.000 0.000 0.207 63 L C 2.624 179.507 176.870 0.022 0.000 1.078 63 L CA 1.278 56.034 54.840 -0.140 0.000 0.749 63 L CB -0.359 41.502 42.059 -0.329 0.000 0.901 63 L HN 0.223 nan 8.230 nan 0.000 0.433 64 E N -0.973 119.239 120.200 0.020 0.000 2.152 64 E HA -0.240 4.110 4.350 -0.000 0.000 0.192 64 E C 2.164 178.817 176.600 0.088 0.000 0.983 64 E CA 0.504 56.937 56.400 0.054 0.000 0.818 64 E CB 0.073 29.796 29.700 0.037 0.000 0.758 64 E HN 0.460 nan 8.360 nan 0.000 0.467 65 H N -0.515 118.573 119.070 0.030 0.000 2.357 65 H HA -0.181 4.375 4.556 -0.000 0.000 0.301 65 H C 1.864 177.222 175.328 0.049 0.000 1.082 65 H CA 1.712 57.779 56.048 0.031 0.000 1.342 65 H CB -0.215 29.564 29.762 0.029 0.000 1.389 65 H HN 0.269 nan 8.280 nan 0.000 0.511 66 Y N 1.770 122.110 120.300 0.066 0.000 2.097 66 Y HA -0.240 4.310 4.550 -0.000 0.000 0.282 66 Y C 2.884 178.756 175.900 -0.048 0.000 1.152 66 Y CA 2.359 60.468 58.100 0.015 0.000 1.136 66 Y CB -0.327 38.148 38.460 0.025 0.000 0.975 66 Y HN 0.322 nan 8.280 nan 0.000 0.498 67 E N 0.111 120.393 120.200 0.137 0.000 2.085 67 E HA -0.254 4.096 4.350 -0.000 0.000 0.194 67 E C 2.039 178.596 176.600 -0.071 0.000 0.994 67 E CA 1.630 58.060 56.400 0.050 0.000 0.801 67 E CB -0.095 29.657 29.700 0.087 0.000 0.743 67 E HN 0.507 nan 8.360 nan 0.000 0.453 68 K N 0.053 120.393 120.400 -0.100 0.000 2.148 68 K HA -0.098 4.222 4.320 -0.000 0.000 0.204 68 K C 2.140 178.622 176.600 -0.198 0.000 1.050 68 K CA 0.851 57.059 56.287 -0.132 0.000 0.942 68 K CB 0.070 32.493 32.500 -0.129 0.000 0.724 68 K HN 0.234 nan 8.250 nan 0.000 0.446 69 I N 1.361 121.749 120.570 -0.304 0.000 2.277 69 I HA -0.151 4.019 4.170 -0.000 0.000 0.243 69 I C 1.886 177.840 176.117 -0.271 0.000 1.094 69 I CA 1.392 62.507 61.300 -0.307 0.000 1.393 69 I CB -0.572 37.199 38.000 -0.381 0.000 1.078 69 I HN 0.156 nan 8.210 nan 0.000 0.417 70 E N 0.304 120.285 120.200 -0.364 0.000 2.385 70 E HA 0.078 4.428 4.350 -0.000 0.000 0.194 70 E C 1.657 178.155 176.600 -0.170 0.000 1.013 70 E CA 0.790 56.996 56.400 -0.323 0.000 0.866 70 E CB 0.172 29.531 29.700 -0.569 0.000 0.832 70 E HN 0.530 nan 8.360 nan 0.000 0.500 71 G N 0.946 109.667 108.800 -0.131 0.000 2.184 71 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.264 71 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.264 71 G C 0.248 175.134 174.900 -0.023 0.000 0.975 71 G CA 0.582 45.644 45.100 -0.064 0.000 0.642 71 G HN 0.182 nan 8.290 nan 0.000 0.536 72 V N 1.951 121.859 119.914 -0.010 0.000 2.808 72 V HA 0.616 4.736 4.120 -0.000 0.000 0.308 72 V C -1.995 174.192 176.094 0.155 0.000 1.099 72 V CA -1.267 61.069 62.300 0.059 0.000 0.920 72 V CB 2.823 34.682 31.823 0.061 0.000 1.014 72 V HN 0.147 nan 8.190 nan 0.000 0.425 73 P HA 0.314 nan 4.420 nan 0.000 0.274 73 P C -0.492 176.908 177.300 0.167 0.000 1.246 73 P CA -0.325 62.881 63.100 0.177 0.000 0.795 73 P CB 1.270 33.040 31.700 0.116 0.000 1.006 74 L N 0.436 121.688 121.223 0.049 0.000 2.466 74 L HA 0.174 4.514 4.340 -0.000 0.000 0.257 74 L C 1.354 178.204 176.870 -0.033 0.000 1.189 74 L CA -0.066 54.693 54.840 -0.136 0.000 0.813 74 L CB 0.074 41.909 42.059 -0.374 0.000 1.118 74 L HN 0.389 nan 8.230 nan 0.000 0.471 75 T N 0.435 114.963 114.554 -0.044 0.000 2.860 75 T HA -0.014 4.336 4.350 -0.000 0.000 0.299 75 T C 0.745 175.472 174.700 0.045 0.000 1.045 75 T CA -0.208 61.901 62.100 0.016 0.000 1.071 75 T CB 0.533 69.402 68.868 0.002 0.000 0.985 75 T HN 0.421 nan 8.240 nan 0.000 0.537 76 F N 1.600 121.543 119.950 -0.011 0.000 2.102 76 F HA -0.107 4.420 4.527 -0.000 0.000 0.298 76 F C 1.807 177.618 175.800 0.020 0.000 1.105 76 F CA 1.780 59.791 58.000 0.019 0.000 1.239 76 F CB -0.564 38.444 39.000 0.013 0.000 0.991 76 F HN 0.668 nan 8.300 nan 0.000 0.474 77 D N -0.224 120.123 120.400 -0.088 0.000 2.149 77 D HA -0.131 4.509 4.640 -0.000 0.000 0.198 77 D C 2.468 178.652 176.300 -0.193 0.000 0.990 77 D CA 1.538 55.432 54.000 -0.177 0.000 0.839 77 D CB -0.693 40.078 40.800 -0.049 0.000 0.948 77 D HN 0.465 nan 8.370 nan 0.000 0.460 78 G N 0.591 109.305 108.800 -0.145 0.000 2.408 78 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.217 78 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.217 78 G C 1.430 176.240 174.900 -0.150 0.000 1.150 78 G CA 0.503 45.514 45.100 -0.149 0.000 0.776 78 G HN 0.216 nan 8.290 nan 0.000 0.542 79 K N 0.665 120.967 120.400 -0.165 0.000 2.097 79 K HA 0.091 4.411 4.320 -0.000 0.000 0.206 79 K C 2.892 179.510 176.600 0.030 0.000 1.049 79 K CA 0.957 57.217 56.287 -0.045 0.000 0.933 79 K CB -0.184 32.300 32.500 -0.026 0.000 0.717 79 K HN 0.259 nan 8.250 nan 0.000 0.442 80 A N 1.801 124.484 122.820 -0.229 0.000 1.930 80 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 80 A C 1.975 179.554 177.584 -0.009 0.000 1.175 80 A CA 1.686 53.640 52.037 -0.139 0.000 0.627 80 A CB -0.538 18.256 19.000 -0.343 0.000 0.815 80 A HN 0.219 nan 8.150 nan 0.000 0.443 81 N N -0.422 118.238 118.700 -0.066 0.000 2.166 81 N HA -0.113 4.627 4.740 -0.000 0.000 0.186 81 N C 1.840 177.350 175.510 -0.000 0.000 1.019 81 N CA 0.942 53.969 53.050 -0.038 0.000 0.856 81 N CB -0.266 38.183 38.487 -0.064 0.000 0.993 81 N HN 0.254 nan 8.380 nan 0.000 0.426 82 R N 0.365 120.881 120.500 0.028 0.000 2.092 82 R HA -0.015 4.325 4.340 -0.000 0.000 0.231 82 R C 2.117 178.440 176.300 0.039 0.000 1.119 82 R CA 0.374 56.520 56.100 0.077 0.000 0.970 82 R CB -0.981 29.420 30.300 0.168 0.000 0.864 82 R HN 0.355 nan 8.270 nan 0.000 0.440 83 L N 0.285 121.461 121.223 -0.078 0.000 2.056 83 L HA -0.135 4.205 4.340 -0.000 0.000 0.207 83 L C 2.306 178.982 176.870 -0.323 0.000 1.078 83 L CA 1.339 55.880 54.840 -0.499 0.000 0.749 83 L CB -0.443 41.058 42.059 -0.930 0.000 0.901 83 L HN 0.143 nan 8.230 nan 0.000 0.433 84 A N -1.069 121.726 122.820 -0.041 0.000 1.908 84 A HA -0.281 4.039 4.320 -0.000 0.000 0.218 84 A C 2.482 180.056 177.584 -0.016 0.000 1.181 84 A CA 2.145 54.232 52.037 0.083 0.000 0.627 84 A CB -0.878 18.200 19.000 0.131 0.000 0.818 84 A HN 0.483 nan 8.150 nan 0.000 0.445 85 S N -0.858 114.828 115.700 -0.024 0.000 2.383 85 S HA -0.177 4.293 4.470 -0.000 0.000 0.229 85 S C 2.085 176.661 174.600 -0.039 0.000 1.030 85 S CA 1.852 60.039 58.200 -0.022 0.000 1.002 85 S CB -0.450 62.745 63.200 -0.008 0.000 0.829 85 S HN 0.546 nan 8.310 nan 0.000 0.467 86 M N 0.317 119.874 119.600 -0.071 0.000 2.200 86 M HA -0.029 4.451 4.480 -0.000 0.000 0.265 86 M C 2.096 178.337 176.300 -0.098 0.000 1.066 86 M CA 1.001 56.252 55.300 -0.082 0.000 1.127 86 M CB -0.396 32.139 32.600 -0.107 0.000 1.379 86 M HN 0.211 nan 8.290 nan 0.000 0.420 87 V N 0.206 120.042 119.914 -0.131 0.000 2.358 87 V HA -0.236 3.884 4.120 -0.000 0.000 0.246 87 V C 2.383 178.450 176.094 -0.044 0.000 1.047 87 V CA 1.727 63.965 62.300 -0.105 0.000 1.035 87 V CB -0.771 30.984 31.823 -0.113 0.000 0.658 87 V HN 0.460 nan 8.190 nan 0.000 0.452 88 R N 0.435 120.918 120.500 -0.029 0.000 2.096 88 R HA -0.128 4.212 4.340 -0.000 0.000 0.235 88 R C 2.140 178.431 176.300 -0.015 0.000 1.127 88 R CA 1.535 57.629 56.100 -0.011 0.000 0.968 88 R CB -0.589 29.706 30.300 -0.008 0.000 0.861 88 R HN 0.554 nan 8.270 nan 0.000 0.440 89 G N -0.586 108.200 108.800 -0.024 0.000 2.776 89 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.209 89 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.209 89 G C 0.884 175.771 174.900 -0.021 0.000 1.145 89 G CA 0.304 45.392 45.100 -0.020 0.000 0.791 89 G HN 0.349 nan 8.290 nan 0.000 0.530 90 N N -0.391 118.295 118.700 -0.024 0.000 2.184 90 N HA 0.181 4.921 4.740 -0.000 0.000 0.206 90 N C 1.774 177.276 175.510 -0.013 0.000 1.151 90 N CA -0.336 52.700 53.050 -0.022 0.000 0.878 90 N CB -0.055 38.413 38.487 -0.033 0.000 1.014 90 N HN 0.143 nan 8.380 nan 0.000 0.512 91 L N -0.227 120.991 121.223 -0.008 0.000 2.043 91 L HA -0.138 4.202 4.340 -0.000 0.000 0.212 91 L C 1.936 178.806 176.870 -0.001 0.000 1.075 91 L CA 1.887 56.726 54.840 -0.001 0.000 0.752 91 L CB -0.812 41.248 42.059 0.002 0.000 0.891 91 L HN 0.380 nan 8.230 nan 0.000 0.432 92 G N -0.914 107.884 108.800 -0.004 0.000 2.480 92 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.216 92 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.216 92 G C 1.661 176.559 174.900 -0.003 0.000 1.200 92 G CA 0.974 46.072 45.100 -0.003 0.000 0.782 92 G HN 0.566 nan 8.290 nan 0.000 0.554 93 A N 1.176 123.993 122.820 -0.005 0.000 1.908 93 A HA 0.157 4.477 4.320 -0.000 0.000 0.218 93 A C 2.853 180.435 177.584 -0.003 0.000 1.181 93 A CA 2.624 54.658 52.037 -0.005 0.000 0.627 93 A CB -0.948 18.047 19.000 -0.008 0.000 0.818 93 A HN 0.994 nan 8.150 nan 0.000 0.445 94 A N -0.487 122.332 122.820 -0.003 0.000 1.940 94 A HA -0.176 4.144 4.320 -0.000 0.000 0.219 94 A C 2.165 179.751 177.584 0.003 0.000 1.176 94 A CA 1.892 53.929 52.037 0.001 0.000 0.631 94 A CB -0.594 18.408 19.000 0.003 0.000 0.814 94 A HN 0.559 nan 8.150 nan 0.000 0.446 95 M N -0.829 118.772 119.600 0.003 0.000 2.630 95 M HA -0.086 4.394 4.480 -0.000 0.000 0.254 95 M C 1.170 177.471 176.300 0.002 0.000 1.092 95 M CA 0.858 56.160 55.300 0.003 0.000 1.087 95 M CB -0.074 32.527 32.600 0.003 0.000 1.453 95 M HN 0.474 nan 8.290 nan 0.000 0.509 96 Q N -0.630 119.171 119.800 0.001 0.000 2.179 96 Q HA 0.253 4.593 4.340 -0.000 0.000 0.213 96 Q C 1.058 177.058 176.000 0.002 0.000 0.833 96 Q CA 0.271 56.075 55.803 0.001 0.000 0.990 96 Q CB 1.101 29.839 28.738 0.000 0.000 1.132 96 Q HN 0.644 nan 8.270 nan 0.000 0.493 97 G N 0.591 109.392 108.800 0.003 0.000 2.213 97 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.236 97 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.236 97 G C 0.189 175.090 174.900 0.003 0.000 0.991 97 G CA -0.396 44.706 45.100 0.003 0.000 0.629 97 G HN 0.243 nan 8.290 nan 0.000 0.517 98 L N 1.795 123.018 121.223 0.001 0.000 2.990 98 L HA 0.693 5.033 4.340 -0.000 0.000 0.231 98 L C 1.316 178.185 176.870 -0.002 0.000 1.341 98 L CA -0.080 54.759 54.840 -0.000 0.000 1.208 98 L CB -0.861 41.196 42.059 -0.003 0.000 1.571 98 L HN 0.532 nan 8.230 nan 0.000 0.453 99 A N 0.965 123.786 122.820 0.001 0.000 2.322 99 A HA 0.656 4.976 4.320 -0.000 0.000 0.269 99 A C 0.122 177.706 177.584 -0.000 0.000 1.094 99 A CA -0.257 51.781 52.037 0.002 0.000 0.807 99 A CB 1.034 20.040 19.000 0.008 0.000 1.047 99 A HN 0.286 nan 8.150 nan 0.000 0.487 100 V N -0.536 119.374 119.914 -0.007 0.000 2.888 100 V HA 0.801 4.921 4.120 -0.000 0.000 0.309 100 V C -0.900 175.185 176.094 -0.014 0.000 1.114 100 V CA -0.702 61.591 62.300 -0.012 0.000 0.940 100 V CB 1.336 33.139 31.823 -0.032 0.000 1.021 100 V HN 0.753 nan 8.190 nan 0.000 0.426 101 V N 5.390 125.304 119.914 -0.000 0.000 2.569 101 V HA 0.633 4.753 4.120 -0.000 0.000 0.301 101 V C -2.385 173.715 176.094 0.011 0.000 1.044 101 V CA -1.065 61.246 62.300 0.017 0.000 0.874 101 V CB 2.347 34.209 31.823 0.066 0.000 1.002 101 V HN 0.960 nan 8.190 nan 0.000 0.424 102 P HA 0.550 nan 4.420 nan 0.000 0.285 102 P C -1.371 175.988 177.300 0.099 0.000 1.285 102 P CA -0.715 62.349 63.100 -0.061 0.000 0.854 102 P CB 2.694 34.214 31.700 -0.300 0.000 1.180 103 L N 1.590 122.893 121.223 0.135 0.000 2.406 103 L HA 0.438 4.778 4.340 -0.000 0.000 0.272 103 L C -1.111 175.892 176.870 0.220 0.000 0.980 103 L CA -1.130 53.853 54.840 0.239 0.000 0.831 103 L CB 1.800 43.991 42.059 0.220 0.000 1.253 103 L HN 0.259 nan 8.230 nan 0.000 0.406 104 L N 6.444 127.848 121.223 0.302 0.000 2.329 104 L HA 0.767 5.107 4.340 -0.000 0.000 0.279 104 L C -0.749 176.329 176.870 0.347 0.000 1.014 104 L CA -0.291 54.736 54.840 0.311 0.000 0.814 104 L CB 1.901 44.172 42.059 0.352 0.000 1.257 104 L HN 0.373 nan 8.230 nan 0.000 0.424 105 V N 1.390 121.507 119.914 0.337 0.000 3.040 105 V HA 1.120 5.240 4.120 -0.000 0.000 0.312 105 V C -0.319 175.927 176.094 0.254 0.000 1.115 105 V CA 0.073 62.524 62.300 0.251 0.000 0.998 105 V CB 1.340 33.262 31.823 0.164 0.000 1.042 105 V HN 1.092 nan 8.190 nan 0.000 0.433 106 G N 0.444 109.216 108.800 -0.046 0.000 2.547 106 G HA2 0.480 4.440 3.960 -0.000 0.000 0.291 106 G HA3 0.480 4.440 3.960 -0.000 0.000 0.291 106 G C -2.487 172.263 174.900 -0.250 0.000 1.471 106 G CA -0.665 44.373 45.100 -0.102 0.000 0.798 106 G HN 1.348 nan 8.290 nan 0.000 0.504 107 Y N 1.604 121.838 120.300 -0.109 0.000 2.434 107 Y HA 0.466 5.016 4.550 -0.000 0.000 0.341 107 Y C -0.062 175.765 175.900 -0.121 0.000 0.965 107 Y CA -0.796 57.253 58.100 -0.085 0.000 1.205 107 Y CB 1.351 39.879 38.460 0.113 0.000 1.121 107 Y HN 0.427 nan 8.280 nan 0.000 0.507 108 D N 6.403 126.515 120.400 -0.481 0.000 2.348 108 D HA 0.019 4.659 4.640 -0.000 0.000 0.259 108 D C 0.909 177.058 176.300 -0.253 0.000 1.296 108 D CA 0.472 54.288 54.000 -0.306 0.000 0.931 108 D CB 0.623 41.240 40.800 -0.305 0.000 1.067 108 D HN 0.831 nan 8.370 nan 0.000 0.503 109 L N 2.502 123.655 121.223 -0.115 0.000 2.191 109 L HA -0.109 4.231 4.340 -0.000 0.000 0.212 109 L C 1.222 178.044 176.870 -0.081 0.000 1.103 109 L CA 0.873 55.651 54.840 -0.102 0.000 0.769 109 L CB -0.059 41.882 42.059 -0.197 0.000 0.908 109 L HN 0.341 nan 8.230 nan 0.000 0.438 110 D N 0.481 120.839 120.400 -0.070 0.000 2.336 110 D HA 0.173 4.813 4.640 -0.000 0.000 0.228 110 D C 0.732 176.993 176.300 -0.065 0.000 1.120 110 D CA 0.135 54.106 54.000 -0.048 0.000 0.839 110 D CB 0.395 41.183 40.800 -0.019 0.000 0.932 110 D HN 0.182 nan 8.370 nan 0.000 0.509 111 A N 0.903 123.654 122.820 -0.114 0.000 2.354 111 A HA 0.119 4.439 4.320 -0.000 0.000 0.269 111 A C 1.068 178.595 177.584 -0.096 0.000 1.109 111 A CA -0.374 51.585 52.037 -0.130 0.000 0.800 111 A CB 0.983 19.844 19.000 -0.232 0.000 1.045 111 A HN -0.066 nan 8.150 nan 0.000 0.489 112 D N 0.661 121.017 120.400 -0.073 0.000 2.084 112 D HA -0.100 4.540 4.640 -0.000 0.000 0.199 112 D C 0.020 176.289 176.300 -0.051 0.000 0.981 112 D CA 1.008 54.978 54.000 -0.050 0.000 0.841 112 D CB -0.096 40.681 40.800 -0.038 0.000 0.997 112 D HN 0.648 nan 8.370 nan 0.000 0.454 113 D N 1.582 121.946 120.400 -0.060 0.000 2.367 113 D HA -0.020 4.620 4.640 -0.000 0.000 0.255 113 D C 0.631 176.886 176.300 -0.076 0.000 1.300 113 D CA 0.145 54.113 54.000 -0.053 0.000 0.959 113 D CB 0.568 41.338 40.800 -0.050 0.000 1.064 113 D HN 0.117 nan 8.370 nan 0.000 0.509 114 E N 0.992 121.166 120.200 -0.043 0.000 2.401 114 E HA -0.142 4.208 4.350 -0.000 0.000 0.199 114 E C 1.621 178.221 176.600 -0.000 0.000 1.023 114 E CA 0.577 56.963 56.400 -0.023 0.000 0.859 114 E CB 0.229 29.962 29.700 0.054 0.000 0.780 114 E HN 0.427 nan 8.360 nan 0.000 0.523 115 S N -0.077 115.615 115.700 -0.013 0.000 2.524 115 S HA 0.091 4.561 4.470 -0.000 0.000 0.216 115 S C 1.378 175.952 174.600 -0.043 0.000 0.987 115 S CA -0.217 57.984 58.200 0.002 0.000 0.909 115 S CB 0.303 63.510 63.200 0.013 0.000 0.781 115 S HN 0.080 nan 8.310 nan 0.000 0.521 116 R N 0.274 120.720 120.500 -0.090 0.000 2.690 116 R HA 0.466 4.806 4.340 -0.000 0.000 0.419 116 R C 1.008 177.182 176.300 -0.211 0.000 1.090 116 R CA 0.401 56.431 56.100 -0.116 0.000 1.064 116 R CB 0.457 30.713 30.300 -0.072 0.000 1.391 116 R HN 0.402 nan 8.270 nan 0.000 0.586 117 A N 0.639 123.248 122.820 -0.351 0.000 2.169 117 A HA 0.140 4.460 4.320 -0.000 0.000 0.212 117 A C 1.211 178.447 177.584 -0.580 0.000 1.153 117 A CA 0.398 52.081 52.037 -0.590 0.000 0.756 117 A CB 0.099 18.410 19.000 -1.150 0.000 0.813 117 A HN 0.313 nan 8.150 nan 0.000 0.471 118 G N 0.160 108.728 108.800 -0.386 0.000 2.378 118 G HA2 0.483 4.443 3.960 -0.000 0.000 0.255 118 G HA3 0.483 4.443 3.960 -0.000 0.000 0.255 118 G C -0.099 174.650 174.900 -0.251 0.000 1.270 118 G CA -0.422 44.512 45.100 -0.276 0.000 0.876 118 G HN 0.467 nan 8.290 nan 0.000 0.521 119 R N 1.080 121.398 120.500 -0.303 0.000 2.795 119 R HA 0.580 4.920 4.340 -0.000 0.000 0.275 119 R C -0.930 175.311 176.300 -0.098 0.000 0.981 119 R CA -0.838 55.115 56.100 -0.245 0.000 0.917 119 R CB 2.491 32.543 30.300 -0.414 0.000 1.202 119 R HN 0.426 nan 8.270 nan 0.000 0.469 120 I N 1.757 122.329 120.570 0.003 0.000 2.466 120 I HA 0.399 4.569 4.170 -0.000 0.000 0.289 120 I C -0.942 175.218 176.117 0.072 0.000 1.026 120 I CA -1.018 60.325 61.300 0.070 0.000 1.078 120 I CB 2.313 40.333 38.000 0.033 0.000 1.249 120 I HN 0.177 nan 8.210 nan 0.000 0.429 121 V N 4.769 124.762 119.914 0.131 0.000 2.483 121 V HA 0.433 4.553 4.120 -0.000 0.000 0.297 121 V C -0.010 176.074 176.094 -0.016 0.000 1.027 121 V CA -0.508 61.795 62.300 0.007 0.000 0.855 121 V CB 2.006 33.833 31.823 0.006 0.000 0.995 121 V HN 0.865 nan 8.190 nan 0.000 0.424 122 S N 4.407 120.025 115.700 -0.136 0.000 2.651 122 S HA 0.853 5.323 4.470 -0.000 0.000 0.291 122 S C -1.137 173.413 174.600 -0.083 0.000 1.141 122 S CA -0.557 57.654 58.200 0.019 0.000 1.027 122 S CB 1.634 64.789 63.200 -0.074 0.000 1.043 122 S HN 0.438 nan 8.310 nan 0.000 0.530 123 Y N -0.441 119.945 120.300 0.143 0.000 2.633 123 Y HA 0.611 5.161 4.550 -0.000 0.000 0.339 123 Y C 0.151 176.165 175.900 0.190 0.000 1.045 123 Y CA -1.005 57.176 58.100 0.136 0.000 1.098 123 Y CB 1.232 39.701 38.460 0.015 0.000 1.296 123 Y HN 0.637 nan 8.280 nan 0.000 0.494 124 D N -0.845 119.771 120.400 0.359 0.000 2.385 124 D HA 0.352 4.992 4.640 -0.000 0.000 0.254 124 D C 0.607 177.004 176.300 0.162 0.000 1.053 124 D CA -0.274 53.877 54.000 0.252 0.000 0.992 124 D CB 2.162 43.115 40.800 0.255 0.000 1.145 124 D HN 0.285 nan 8.370 nan 0.000 0.523 125 V N 0.524 120.501 119.914 0.105 0.000 3.129 125 V HA -0.077 4.043 4.120 -0.000 0.000 0.259 125 V C 1.870 177.996 176.094 0.054 0.000 1.116 125 V CA 0.880 63.219 62.300 0.065 0.000 1.127 125 V CB -0.219 31.631 31.823 0.045 0.000 0.742 125 V HN 0.544 nan 8.190 nan 0.000 0.474 126 V N -1.511 118.443 119.914 0.067 0.000 3.649 126 V HA 0.618 4.738 4.120 -0.000 0.000 0.275 126 V C 1.425 177.546 176.094 0.045 0.000 1.281 126 V CA 0.968 63.297 62.300 0.047 0.000 1.143 126 V CB -0.329 31.522 31.823 0.046 0.000 0.892 126 V HN 0.614 nan 8.190 nan 0.000 0.441 127 G N -0.648 108.194 108.800 0.069 0.000 2.179 127 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.220 127 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.220 127 G C 0.667 175.596 174.900 0.049 0.000 0.990 127 G CA -0.081 45.059 45.100 0.067 0.000 0.646 127 G HN 1.435 nan 8.290 nan 0.000 0.517 128 G N 0.239 109.052 108.800 0.021 0.000 2.554 128 G HA2 0.555 4.515 3.960 -0.000 0.000 0.238 128 G HA3 0.555 4.515 3.960 -0.000 0.000 0.238 128 G C 0.283 174.894 174.900 -0.482 0.000 1.259 128 G CA 0.403 45.382 45.100 -0.201 0.000 0.843 128 G HN 1.169 nan 8.290 nan 0.000 0.582 129 R N 0.164 120.085 120.500 -0.965 0.000 2.686 129 R HA 0.630 4.970 4.340 -0.000 0.000 0.286 129 R C -1.899 173.633 176.300 -1.280 0.000 0.969 129 R CA -1.011 54.426 56.100 -1.105 0.000 0.898 129 R CB 1.569 31.377 30.300 -0.821 0.000 1.183 129 R HN 0.462 nan 8.270 nan 0.000 0.456 130 Y N 0.143 120.197 120.300 -0.410 0.000 2.421 130 Y HA 0.274 4.824 4.550 -0.000 0.000 0.339 130 Y C -0.190 175.564 175.900 -0.243 0.000 0.996 130 Y CA -1.251 56.691 58.100 -0.264 0.000 1.046 130 Y CB 2.043 40.372 38.460 -0.219 0.000 1.226 130 Y HN 0.468 nan 8.280 nan 0.000 0.445 131 E N 2.812 122.980 120.200 -0.053 0.000 2.324 131 E HA 0.049 4.399 4.350 -0.000 0.000 0.271 131 E C 0.196 176.747 176.600 -0.081 0.000 1.028 131 E CA 0.190 56.557 56.400 -0.055 0.000 0.890 131 E CB 1.104 30.782 29.700 -0.036 0.000 1.004 131 E HN 0.734 nan 8.360 nan 0.000 0.431 132 E N 2.715 122.843 120.200 -0.120 0.000 2.024 132 E HA -0.086 4.264 4.350 -0.000 0.000 0.190 132 E C 0.196 176.715 176.600 -0.135 0.000 0.974 132 E CA 0.570 56.862 56.400 -0.180 0.000 0.810 132 E CB -0.133 29.421 29.700 -0.243 0.000 0.775 132 E HN 0.616 nan 8.360 nan 0.000 0.453 133 R N -0.344 120.093 120.500 -0.105 0.000 3.188 133 R HA -0.207 4.133 4.340 -0.000 0.000 0.247 133 R C 0.174 176.409 176.300 -0.108 0.000 0.918 133 R CA 0.756 56.805 56.100 -0.085 0.000 0.629 133 R CB -2.515 27.750 30.300 -0.059 0.000 1.087 133 R HN 0.171 nan 8.270 nan 0.000 0.462 134 A N -0.506 122.206 122.820 -0.180 0.000 2.548 134 A HA 0.553 4.873 4.320 -0.000 0.000 0.236 134 A C 1.504 178.905 177.584 -0.304 0.000 1.246 134 A CA 0.835 52.721 52.037 -0.252 0.000 0.993 134 A CB 0.896 19.651 19.000 -0.408 0.000 1.209 134 A HN 1.496 nan 8.150 nan 0.000 0.570 135 G N -1.280 107.376 108.800 -0.239 0.000 2.313 135 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.215 135 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.215 135 G C 0.101 174.807 174.900 -0.323 0.000 1.023 135 G CA 0.501 45.493 45.100 -0.180 0.000 0.626 135 G HN 1.744 nan 8.290 nan 0.000 0.503 136 Y N -1.589 118.498 120.300 -0.356 0.000 2.705 136 Y HA 0.892 5.442 4.550 -0.000 0.000 0.332 136 Y C -0.689 175.213 175.900 0.003 0.000 1.221 136 Y CA -1.069 56.900 58.100 -0.218 0.000 1.059 136 Y CB 0.917 39.148 38.460 -0.383 0.000 1.298 136 Y HN 0.654 nan 8.280 nan 0.000 0.459 137 H N 0.248 119.382 119.070 0.106 0.000 2.950 137 H HA 0.828 5.384 4.556 -0.000 0.000 0.307 137 H C -1.899 173.507 175.328 0.130 0.000 1.403 137 H CA -0.092 55.995 56.048 0.064 0.000 1.145 137 H CB 1.815 31.571 29.762 -0.010 0.000 1.844 137 H HN 1.246 nan 8.280 nan 0.000 0.515 138 A N 1.210 123.779 122.820 -0.419 0.000 2.606 138 A HA 0.725 5.045 4.320 -0.000 0.000 0.293 138 A C -1.338 176.124 177.584 -0.204 0.000 1.082 138 A CA -0.051 51.888 52.037 -0.162 0.000 0.685 138 A CB 1.054 20.012 19.000 -0.071 0.000 1.284 138 A HN 1.240 nan 8.150 nan 0.000 0.408 139 V N -1.802 118.097 119.914 -0.025 0.000 3.049 139 V HA 1.024 5.144 4.120 -0.000 0.000 0.309 139 V C 0.132 176.244 176.094 0.030 0.000 1.148 139 V CA 0.091 62.400 62.300 0.014 0.000 0.990 139 V CB 0.991 32.866 31.823 0.086 0.000 1.039 139 V HN 2.950 nan 8.190 nan 0.000 0.430 140 G N 2.137 110.955 108.800 0.030 0.000 2.479 140 G HA2 0.166 4.126 3.960 -0.000 0.000 0.686 140 G HA3 0.166 4.126 3.960 -0.000 0.000 0.686 140 G C 0.513 175.435 174.900 0.036 0.000 1.295 140 G CA 0.309 45.432 45.100 0.038 0.000 0.922 140 G HN 2.301 nan 8.290 nan 0.000 0.582 141 S N -1.173 114.555 115.700 0.048 0.000 2.400 141 S HA 0.050 4.520 4.470 -0.000 0.000 0.232 141 S C 2.229 176.898 174.600 0.115 0.000 1.025 141 S CA 2.189 60.427 58.200 0.063 0.000 0.993 141 S CB -0.197 63.041 63.200 0.064 0.000 0.808 141 S HN 2.159 nan 8.310 nan 0.000 0.478 142 G N 1.036 109.916 108.800 0.133 0.000 3.088 142 G HA2 0.182 4.142 3.960 -0.000 0.000 0.217 142 G HA3 0.182 4.142 3.960 -0.000 0.000 0.217 142 G C 1.373 176.389 174.900 0.192 0.000 1.159 142 G CA 0.434 45.689 45.100 0.258 0.000 0.760 142 G HN 0.674 nan 8.290 nan 0.000 0.550 143 S N 0.613 116.348 115.700 0.058 0.000 2.387 143 S HA -0.137 4.333 4.470 -0.000 0.000 0.230 143 S C 2.210 176.771 174.600 -0.065 0.000 1.035 143 S CA 0.774 58.967 58.200 -0.011 0.000 1.014 143 S CB -0.349 62.813 63.200 -0.063 0.000 0.836 143 S HN 0.128 nan 8.310 nan 0.000 0.466 144 L N 0.509 121.634 121.223 -0.164 0.000 2.012 144 L HA -0.048 4.292 4.340 -0.000 0.000 0.210 144 L C 2.370 179.054 176.870 -0.311 0.000 1.073 144 L CA 2.030 56.680 54.840 -0.317 0.000 0.748 144 L CB -1.342 40.382 42.059 -0.558 0.000 0.891 144 L HN 0.380 nan 8.230 nan 0.000 0.431 145 F N -0.210 119.732 119.950 -0.013 0.000 2.163 145 F HA -0.093 4.434 4.527 -0.000 0.000 0.297 145 F C 2.612 178.404 175.800 -0.013 0.000 1.094 145 F CA 0.970 58.964 58.000 -0.011 0.000 1.290 145 F CB -0.958 38.033 39.000 -0.015 0.000 1.017 145 F HN 0.119 nan 8.300 nan 0.000 0.483 146 A N 0.497 123.419 122.820 0.170 0.000 1.902 146 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 146 A C 2.222 179.816 177.584 0.017 0.000 1.181 146 A CA 1.661 53.747 52.037 0.082 0.000 0.623 146 A CB -0.626 18.415 19.000 0.068 0.000 0.818 146 A HN 0.312 nan 8.150 nan 0.000 0.443 147 K N -0.169 120.242 120.400 0.019 0.000 2.097 147 K HA -0.066 4.254 4.320 -0.000 0.000 0.206 147 K C 2.261 178.878 176.600 0.028 0.000 1.049 147 K CA 1.463 57.785 56.287 0.057 0.000 0.933 147 K CB -0.192 32.359 32.500 0.084 0.000 0.717 147 K HN 0.427 nan 8.250 nan 0.000 0.442 148 S N 0.781 116.492 115.700 0.018 0.000 2.406 148 S HA -0.070 4.400 4.470 -0.000 0.000 0.228 148 S C 2.014 176.622 174.600 0.013 0.000 1.020 148 S CA 0.990 59.205 58.200 0.024 0.000 0.965 148 S CB -0.022 63.192 63.200 0.023 0.000 0.798 148 S HN 0.398 nan 8.310 nan 0.000 0.488 149 A N 1.589 124.415 122.820 0.010 0.000 1.872 149 A HA 0.039 4.359 4.320 -0.000 0.000 0.214 149 A C 1.941 179.481 177.584 -0.074 0.000 1.187 149 A CA 0.982 53.020 52.037 0.001 0.000 0.614 149 A CB -0.636 18.383 19.000 0.032 0.000 0.826 149 A HN 0.363 nan 8.150 nan 0.000 0.442 150 L N 0.241 121.343 121.223 -0.201 0.000 2.079 150 L HA -0.143 4.197 4.340 -0.000 0.000 0.210 150 L C 2.288 178.907 176.870 -0.419 0.000 1.081 150 L CA 2.138 56.710 54.840 -0.448 0.000 0.752 150 L CB -1.061 40.382 42.059 -1.026 0.000 0.896 150 L HN 0.514 nan 8.230 nan 0.000 0.433 151 K N -0.829 119.425 120.400 -0.242 0.000 2.286 151 K HA -0.196 4.124 4.320 -0.000 0.000 0.203 151 K C 1.773 178.406 176.600 0.055 0.000 1.045 151 K CA 1.109 57.418 56.287 0.036 0.000 0.935 151 K CB 0.253 32.820 32.500 0.111 0.000 0.737 151 K HN 0.167 nan 8.250 nan 0.000 0.460 152 K N 0.042 120.449 120.400 0.011 0.000 2.262 152 K HA 0.067 4.387 4.320 -0.000 0.000 0.200 152 K C 1.953 178.569 176.600 0.026 0.000 1.058 152 K CA 0.773 57.077 56.287 0.029 0.000 0.974 152 K CB 0.247 32.761 32.500 0.023 0.000 0.910 152 K HN 0.337 nan 8.250 nan 0.000 0.484 153 I N -2.218 118.357 120.570 0.010 0.000 3.860 153 I HA 0.151 4.321 4.170 -0.000 0.000 0.319 153 I C 0.440 176.576 176.117 0.032 0.000 1.279 153 I CA -0.460 60.846 61.300 0.011 0.000 1.220 153 I CB -0.111 37.890 38.000 0.001 0.000 1.027 153 I HN -0.172 nan 8.210 nan 0.000 0.428 154 Y N 2.474 122.722 120.300 -0.087 0.000 2.319 154 Y HA 0.450 5.000 4.550 -0.000 0.000 0.328 154 Y C -0.293 175.623 175.900 0.027 0.000 1.133 154 Y CA -0.239 57.832 58.100 -0.048 0.000 1.265 154 Y CB 0.991 39.386 38.460 -0.108 0.000 1.218 154 Y HN 0.036 nan 8.280 nan 0.000 0.508 155 S N 8.476 123.713 115.700 -0.770 0.000 2.552 155 S HA 0.367 4.837 4.470 -0.000 0.000 0.314 155 S C -2.792 171.306 174.600 -0.835 0.000 1.099 155 S CA -1.375 56.485 58.200 -0.566 0.000 1.070 155 S CB 1.380 64.415 63.200 -0.275 0.000 0.998 155 S HN 0.525 nan 8.310 nan 0.000 0.474 156 P HA 0.105 nan 4.420 nan 0.000 0.268 156 P C -0.356 176.898 177.300 -0.075 0.000 1.205 156 P CA 0.307 63.317 63.100 -0.149 0.000 0.771 156 P CB 0.268 32.019 31.700 0.086 0.000 0.858 157 D N -1.028 119.388 120.400 0.026 0.000 2.911 157 D HA -0.133 4.507 4.640 -0.000 0.000 0.227 157 D C 0.486 176.809 176.300 0.038 0.000 1.164 157 D CA 1.096 55.128 54.000 0.053 0.000 0.782 157 D CB -1.300 39.522 40.800 0.037 0.000 1.094 157 D HN 0.607 nan 8.370 nan 0.000 0.425 158 S N 0.518 116.218 115.700 0.000 0.000 2.626 158 S HA 0.274 4.744 4.470 -0.000 0.000 0.257 158 S C 0.408 175.044 174.600 0.060 0.000 1.288 158 S CA -0.629 57.560 58.200 -0.019 0.000 0.980 158 S CB 1.952 65.090 63.200 -0.104 0.000 0.975 158 S HN 0.268 nan 8.310 nan 0.000 0.577 159 D N -0.999 119.403 120.400 0.003 0.000 2.423 159 D HA 0.167 4.807 4.640 -0.000 0.000 0.255 159 D C 0.793 176.989 176.300 -0.173 0.000 1.174 159 D CA -0.638 53.367 54.000 0.009 0.000 1.008 159 D CB 0.725 41.519 40.800 -0.011 0.000 1.101 159 D HN 0.752 nan 8.370 nan 0.000 0.516 160 E N -0.354 119.682 120.200 -0.274 0.000 2.058 160 E HA -0.286 4.064 4.350 -0.000 0.000 0.194 160 E C 1.616 177.987 176.600 -0.381 0.000 0.997 160 E CA 1.433 57.442 56.400 -0.651 0.000 0.801 160 E CB 0.053 29.551 29.700 -0.337 0.000 0.746 160 E HN 0.519 nan 8.360 nan 0.000 0.450 161 E N -0.092 119.990 120.200 -0.198 0.000 2.085 161 E HA -0.173 4.177 4.350 -0.000 0.000 0.194 161 E C 1.917 178.441 176.600 -0.127 0.000 0.994 161 E CA 2.166 58.486 56.400 -0.134 0.000 0.801 161 E CB -0.427 29.221 29.700 -0.086 0.000 0.743 161 E HN 0.173 nan 8.360 nan 0.000 0.453 162 T N -0.004 114.475 114.554 -0.126 0.000 2.777 162 T HA -0.065 4.285 4.350 -0.000 0.000 0.266 162 T C 1.789 176.430 174.700 -0.098 0.000 1.040 162 T CA 1.465 63.505 62.100 -0.100 0.000 1.141 162 T CB -0.507 68.306 68.868 -0.091 0.000 0.868 162 T HN 0.365 nan 8.240 nan 0.000 0.444 163 A N 1.089 123.821 122.820 -0.148 0.000 1.902 163 A HA 0.032 4.352 4.320 -0.000 0.000 0.217 163 A C 2.301 179.850 177.584 -0.058 0.000 1.181 163 A CA 1.153 53.140 52.037 -0.084 0.000 0.623 163 A CB -0.890 18.001 19.000 -0.183 0.000 0.818 163 A HN 0.457 nan 8.150 nan 0.000 0.443 164 L N -1.256 119.892 121.223 -0.125 0.000 2.083 164 L HA -0.178 4.162 4.340 -0.000 0.000 0.209 164 L C 2.825 179.676 176.870 -0.032 0.000 1.083 164 L CA 1.648 56.448 54.840 -0.067 0.000 0.752 164 L CB -0.303 41.703 42.059 -0.088 0.000 0.899 164 L HN 0.464 nan 8.230 nan 0.000 0.433 165 R N -0.260 120.212 120.500 -0.046 0.000 2.066 165 R HA -0.143 4.197 4.340 -0.000 0.000 0.232 165 R C 2.322 178.616 176.300 -0.010 0.000 1.131 165 R CA 1.321 57.401 56.100 -0.034 0.000 0.955 165 R CB -0.234 30.037 30.300 -0.048 0.000 0.851 165 R HN 0.336 nan 8.270 nan 0.000 0.432 166 A N 0.624 123.444 122.820 0.001 0.000 1.933 166 A HA -0.118 4.202 4.320 -0.000 0.000 0.218 166 A C 2.285 179.894 177.584 0.042 0.000 1.175 166 A CA 1.688 53.740 52.037 0.026 0.000 0.628 166 A CB -0.699 18.337 19.000 0.060 0.000 0.814 166 A HN 0.539 nan 8.150 nan 0.000 0.444 167 A N -0.160 122.691 122.820 0.052 0.000 1.858 167 A HA -0.052 4.268 4.320 -0.000 0.000 0.216 167 A C 1.945 179.567 177.584 0.063 0.000 1.190 167 A CA 1.701 53.777 52.037 0.065 0.000 0.617 167 A CB -0.607 18.437 19.000 0.074 0.000 0.827 167 A HN 0.385 nan 8.150 nan 0.000 0.443 168 I N 0.108 120.711 120.570 0.054 0.000 2.361 168 I HA -0.209 3.961 4.170 -0.000 0.000 0.251 168 I C 2.328 178.504 176.117 0.099 0.000 1.133 168 I CA 1.749 63.092 61.300 0.072 0.000 1.413 168 I CB -0.423 37.606 38.000 0.048 0.000 1.073 168 I HN 0.569 nan 8.210 nan 0.000 0.424 169 E N 0.142 120.382 120.200 0.067 0.000 2.047 169 E HA -0.205 4.145 4.350 -0.000 0.000 0.191 169 E C 2.374 179.049 176.600 0.125 0.000 0.987 169 E CA 1.463 57.913 56.400 0.083 0.000 0.799 169 E CB -0.020 29.695 29.700 0.025 0.000 0.752 169 E HN 0.562 nan 8.360 nan 0.000 0.449 170 S N 0.681 116.428 115.700 0.078 0.000 2.382 170 S HA -0.153 4.317 4.470 -0.000 0.000 0.228 170 S C 2.085 176.739 174.600 0.089 0.000 1.027 170 S CA 0.944 59.184 58.200 0.067 0.000 0.991 170 S CB -0.581 62.632 63.200 0.022 0.000 0.823 170 S HN 0.305 nan 8.310 nan 0.000 0.469 171 L N -0.661 120.620 121.223 0.097 0.000 2.141 171 L HA -0.024 4.316 4.340 -0.000 0.000 0.209 171 L C 2.615 179.534 176.870 0.082 0.000 1.094 171 L CA 1.565 56.458 54.840 0.087 0.000 0.763 171 L CB -0.599 41.514 42.059 0.090 0.000 0.908 171 L HN 0.332 nan 8.230 nan 0.000 0.437 172 Y N 0.991 121.301 120.300 0.016 0.000 2.163 172 Y HA -0.262 4.288 4.550 -0.000 0.000 0.288 172 Y C 2.387 178.278 175.900 -0.015 0.000 1.136 172 Y CA 1.632 59.734 58.100 0.004 0.000 1.147 172 Y CB -0.083 38.381 38.460 0.007 0.000 0.987 172 Y HN 0.175 nan 8.280 nan 0.000 0.509 173 D N -0.077 120.383 120.400 0.099 0.000 2.178 173 D HA -0.169 4.471 4.640 -0.000 0.000 0.201 173 D C 2.177 178.423 176.300 -0.089 0.000 0.980 173 D CA 1.269 55.280 54.000 0.018 0.000 0.842 173 D CB -0.264 40.591 40.800 0.093 0.000 0.948 173 D HN 0.500 nan 8.370 nan 0.000 0.472 174 A N 1.125 123.925 122.820 -0.033 0.000 1.873 174 A HA -0.012 4.308 4.320 -0.000 0.000 0.215 174 A C 2.316 179.793 177.584 -0.177 0.000 1.186 174 A CA 1.927 53.946 52.037 -0.031 0.000 0.616 174 A CB -0.601 18.439 19.000 0.066 0.000 0.823 174 A HN 0.222 nan 8.150 nan 0.000 0.442 175 A N -0.546 122.163 122.820 -0.186 0.000 2.067 175 A HA -0.126 4.194 4.320 -0.000 0.000 0.219 175 A C 1.756 179.157 177.584 -0.306 0.000 1.158 175 A CA 1.923 53.825 52.037 -0.225 0.000 0.661 175 A CB -0.529 18.337 19.000 -0.223 0.000 0.801 175 A HN 0.479 nan 8.150 nan 0.000 0.452 176 D N -0.229 119.945 120.400 -0.377 0.000 2.183 176 D HA -0.085 4.555 4.640 -0.000 0.000 0.203 176 D C 0.802 176.894 176.300 -0.347 0.000 0.969 176 D CA 1.260 55.048 54.000 -0.353 0.000 0.842 176 D CB 0.022 40.632 40.800 -0.315 0.000 0.957 176 D HN 0.425 nan 8.370 nan 0.000 0.484 177 D N -0.945 119.140 120.400 -0.525 0.000 2.441 177 D HA 0.043 4.683 4.640 -0.000 0.000 0.210 177 D C -0.379 175.525 176.300 -0.660 0.000 1.102 177 D CA 0.022 53.578 54.000 -0.740 0.000 0.840 177 D CB 0.714 40.646 40.800 -1.447 0.000 0.990 177 D HN 0.162 nan 8.370 nan 0.000 0.505 178 D N 0.303 120.436 120.400 -0.444 0.000 2.469 178 D HA 0.061 4.701 4.640 -0.000 0.000 0.251 178 D C 1.122 177.352 176.300 -0.116 0.000 1.173 178 D CA -0.456 53.436 54.000 -0.179 0.000 0.882 178 D CB 1.364 42.151 40.800 -0.022 0.000 1.129 178 D HN -0.198 nan 8.370 nan 0.000 0.549 179 S N 2.316 117.965 115.700 -0.086 0.000 2.500 179 S HA -0.112 4.358 4.470 -0.000 0.000 0.239 179 S C 1.688 176.262 174.600 -0.043 0.000 0.989 179 S CA 0.623 58.782 58.200 -0.068 0.000 0.951 179 S CB -0.090 63.079 63.200 -0.051 0.000 0.759 179 S HN 0.444 nan 8.310 nan 0.000 0.523 180 A N 0.560 123.367 122.820 -0.023 0.000 2.251 180 A HA 0.298 4.618 4.320 -0.000 0.000 0.209 180 A C 1.992 179.573 177.584 -0.006 0.000 1.187 180 A CA 0.746 52.779 52.037 -0.006 0.000 0.823 180 A CB -0.472 18.536 19.000 0.013 0.000 0.846 180 A HN 0.495 nan 8.150 nan 0.000 0.486 181 T N -0.707 113.834 114.554 -0.021 0.000 2.988 181 T HA 0.423 4.773 4.350 -0.000 0.000 0.240 181 T C 0.983 175.662 174.700 -0.034 0.000 1.014 181 T CA 1.016 63.106 62.100 -0.017 0.000 1.155 181 T CB -0.157 68.702 68.868 -0.016 0.000 0.872 181 T HN 1.458 nan 8.240 nan 0.000 0.440 182 G N 1.123 109.884 108.800 -0.065 0.000 3.396 182 G HA2 0.196 4.156 3.960 -0.000 0.000 0.682 182 G HA3 0.196 4.156 3.960 -0.000 0.000 0.682 182 G C 0.106 174.967 174.900 -0.065 0.000 0.924 182 G CA -0.475 44.585 45.100 -0.068 0.000 0.770 182 G HN 0.633 nan 8.290 nan 0.000 0.484 183 G N 2.377 111.120 108.800 -0.096 0.000 2.510 183 G HA2 0.815 4.775 3.960 -0.000 0.000 0.280 183 G HA3 0.815 4.775 3.960 -0.000 0.000 0.280 183 G C -1.913 172.988 174.900 0.002 0.000 1.386 183 G CA -0.795 44.267 45.100 -0.063 0.000 1.047 183 G HN 0.704 nan 8.290 nan 0.000 0.527 184 P HA 0.124 nan 4.420 nan 0.000 0.265 184 P C -0.893 176.394 177.300 -0.022 0.000 1.193 184 P CA 0.155 63.308 63.100 0.088 0.000 0.765 184 P CB 0.694 32.556 31.700 0.270 0.000 0.823 185 D N 3.225 123.512 120.400 -0.189 0.000 2.479 185 D HA 0.106 4.746 4.640 -0.000 0.000 0.247 185 D C 0.977 177.151 176.300 -0.211 0.000 1.119 185 D CA -0.242 53.657 54.000 -0.168 0.000 0.922 185 D CB 0.254 40.946 40.800 -0.180 0.000 1.014 185 D HN 0.223 nan 8.370 nan 0.000 0.510 186 L N 1.751 122.937 121.223 -0.062 0.000 2.456 186 L HA -0.075 4.265 4.340 -0.000 0.000 0.224 186 L C 1.968 178.830 176.870 -0.014 0.000 1.148 186 L CA 0.642 55.488 54.840 0.010 0.000 0.825 186 L CB -0.300 41.805 42.059 0.078 0.000 0.937 186 L HN 0.279 nan 8.230 nan 0.000 0.450 187 T N -0.296 114.232 114.554 -0.042 0.000 2.896 187 T HA -0.056 4.294 4.350 -0.000 0.000 0.263 187 T C 1.872 176.545 174.700 -0.045 0.000 1.050 187 T CA 1.171 63.252 62.100 -0.032 0.000 1.140 187 T CB 0.042 68.891 68.868 -0.032 0.000 0.877 187 T HN 0.361 nan 8.240 nan 0.000 0.457 188 R N -0.148 120.299 120.500 -0.087 0.000 2.437 188 R HA 0.354 4.694 4.340 -0.000 0.000 0.257 188 R C 1.122 177.353 176.300 -0.115 0.000 0.927 188 R CA 0.243 56.292 56.100 -0.085 0.000 1.078 188 R CB 0.790 31.037 30.300 -0.090 0.000 1.161 188 R HN 0.291 nan 8.270 nan 0.000 0.529 189 G N 2.249 110.935 108.800 -0.190 0.000 2.298 189 G HA2 -0.255 3.704 3.960 -0.000 0.000 0.287 189 G HA3 -0.255 3.704 3.960 -0.000 0.000 0.287 189 G C -0.160 174.456 174.900 -0.473 0.000 1.075 189 G CA -0.029 44.936 45.100 -0.226 0.000 0.960 189 G HN 0.246 nan 8.290 nan 0.000 0.502 190 I N 0.069 120.159 120.570 -0.800 0.000 2.418 190 I HA 0.582 4.752 4.170 -0.000 0.000 0.287 190 I C -0.174 175.494 176.117 -0.747 0.000 1.008 190 I CA -1.140 59.842 61.300 -0.530 0.000 1.104 190 I CB 1.343 39.192 38.000 -0.253 0.000 1.264 190 I HN 0.125 nan 8.210 nan 0.000 0.438 191 Y N 5.113 125.418 120.300 0.009 0.000 2.634 191 Y HA 0.581 5.131 4.550 -0.000 0.000 0.340 191 Y C -2.456 173.454 175.900 0.016 0.000 1.058 191 Y CA -3.195 54.915 58.100 0.018 0.000 1.081 191 Y CB 0.228 38.700 38.460 0.019 0.000 1.295 191 Y HN 0.345 nan 8.280 nan 0.000 0.487 192 P HA 0.037 nan 4.420 nan 0.000 0.269 192 P C -0.251 177.112 177.300 0.105 0.000 1.211 192 P CA 0.103 63.271 63.100 0.113 0.000 0.781 192 P CB 0.399 32.166 31.700 0.111 0.000 0.877 193 T N -1.341 113.255 114.554 0.069 0.000 2.952 193 T HA 0.846 5.196 4.350 -0.000 0.000 0.286 193 T C -0.637 174.102 174.700 0.066 0.000 1.024 193 T CA -0.769 61.366 62.100 0.059 0.000 1.029 193 T CB 1.674 70.556 68.868 0.023 0.000 1.094 193 T HN 0.477 nan 8.240 nan 0.000 0.515 194 A N 0.539 123.405 122.820 0.077 0.000 2.609 194 A HA 0.763 5.083 4.320 -0.000 0.000 0.291 194 A C -1.431 176.204 177.584 0.085 0.000 1.096 194 A CA -0.801 51.283 52.037 0.078 0.000 0.684 194 A CB 1.674 20.712 19.000 0.064 0.000 1.282 194 A HN 1.008 nan 8.150 nan 0.000 0.412 195 V N 0.980 120.932 119.914 0.063 0.000 2.808 195 V HA 0.746 4.866 4.120 -0.000 0.000 0.308 195 V C -0.253 175.873 176.094 0.053 0.000 1.099 195 V CA -0.036 62.270 62.300 0.011 0.000 0.920 195 V CB 2.325 34.121 31.823 -0.045 0.000 1.014 195 V HN 1.311 nan 8.190 nan 0.000 0.425 196 T N 2.505 117.085 114.554 0.044 0.000 2.863 196 T HA 0.859 5.209 4.350 -0.000 0.000 0.285 196 T C -0.822 173.920 174.700 0.069 0.000 1.009 196 T CA -0.592 61.581 62.100 0.122 0.000 0.989 196 T CB 1.741 70.701 68.868 0.152 0.000 1.004 196 T HN 0.391 nan 8.240 nan 0.000 0.455 197 I N 1.839 122.468 120.570 0.098 0.000 2.498 197 I HA 0.637 4.807 4.170 -0.000 0.000 0.290 197 I C 0.148 176.282 176.117 0.027 0.000 1.032 197 I CA -0.651 60.669 61.300 0.033 0.000 1.073 197 I CB 2.336 40.381 38.000 0.074 0.000 1.251 197 I HN 0.831 nan 8.210 nan 0.000 0.426 198 T N 1.948 116.436 114.554 -0.110 0.000 2.647 198 T HA 0.149 4.499 4.350 -0.000 0.000 0.295 198 T C 0.442 174.688 174.700 -0.756 0.000 1.126 198 T CA -0.150 61.779 62.100 -0.285 0.000 1.040 198 T CB 1.665 70.465 68.868 -0.114 0.000 1.472 198 T HN 0.613 nan 8.240 nan 0.000 0.500 199 Q N 0.528 119.790 119.800 -0.898 0.000 2.217 199 Q HA -0.001 4.339 4.340 -0.000 0.000 0.209 199 Q C 1.740 177.610 176.000 -0.216 0.000 0.988 199 Q CA 2.635 58.018 55.803 -0.701 0.000 0.878 199 Q CB -0.592 27.980 28.738 -0.277 0.000 0.909 199 Q HN 0.659 nan 8.270 nan 0.000 0.424 200 A N -1.305 121.395 122.820 -0.199 0.000 2.218 200 A HA 0.516 4.836 4.320 -0.000 0.000 0.209 200 A C 0.916 178.351 177.584 -0.248 0.000 1.168 200 A CA 0.748 52.706 52.037 -0.132 0.000 0.804 200 A CB -0.290 18.653 19.000 -0.095 0.000 0.834 200 A HN 0.579 nan 8.150 nan 0.000 0.482 201 G N -2.006 106.545 108.800 -0.415 0.000 2.422 201 G HA2 0.451 4.411 3.960 -0.000 0.000 0.607 201 G HA3 0.451 4.411 3.960 -0.000 0.000 0.607 201 G C -0.238 174.449 174.900 -0.355 0.000 1.270 201 G CA -0.380 44.319 45.100 -0.667 0.000 0.992 201 G HN 1.475 nan 8.290 nan 0.000 0.499 202 A N -0.733 121.897 122.820 -0.316 0.000 2.289 202 A HA 0.784 5.104 4.320 -0.000 0.000 0.298 202 A C 0.117 177.595 177.584 -0.176 0.000 1.208 202 A CA -0.040 51.887 52.037 -0.183 0.000 0.845 202 A CB 1.069 19.983 19.000 -0.143 0.000 1.125 202 A HN 1.869 nan 8.150 nan 0.000 0.517 203 V N 3.367 123.195 119.914 -0.143 0.000 2.823 203 V HA 0.323 4.443 4.120 -0.000 0.000 0.312 203 V C -0.409 175.603 176.094 -0.136 0.000 1.072 203 V CA -0.874 61.355 62.300 -0.118 0.000 0.937 203 V CB 1.849 33.644 31.823 -0.046 0.000 1.013 203 V HN 0.895 nan 8.190 nan 0.000 0.430 204 H N 2.047 121.117 119.070 0.000 0.000 2.742 204 H HA 0.325 4.881 4.556 -0.000 0.000 0.302 204 H C -0.265 175.063 175.328 -0.001 0.000 1.069 204 H CA -0.156 55.892 56.048 0.001 0.000 1.446 204 H CB 1.706 31.464 29.762 -0.006 0.000 1.462 204 H HN 0.383 nan 8.280 nan 0.000 0.499 205 V N 4.115 124.098 119.914 0.115 0.000 2.585 205 V HA -0.080 4.040 4.120 -0.000 0.000 0.296 205 V C 0.952 177.079 176.094 0.056 0.000 1.035 205 V CA -0.176 62.160 62.300 0.061 0.000 1.084 205 V CB 0.693 32.540 31.823 0.041 0.000 0.953 205 V HN 0.871 nan 8.190 nan 0.000 0.483 206 S N 3.205 118.921 115.700 0.027 0.000 2.568 206 S HA 0.050 4.520 4.470 -0.000 0.000 0.282 206 S C 1.003 175.601 174.600 -0.003 0.000 1.338 206 S CA 0.123 58.330 58.200 0.012 0.000 1.045 206 S CB 0.497 63.696 63.200 -0.002 0.000 0.873 206 S HN 0.942 nan 8.310 nan 0.000 0.516 207 E N 0.815 121.015 120.200 0.001 0.000 2.516 207 E HA -0.120 4.230 4.350 -0.000 0.000 0.199 207 E C 1.101 177.664 176.600 -0.062 0.000 1.069 207 E CA 0.919 57.321 56.400 0.003 0.000 0.876 207 E CB -0.225 29.506 29.700 0.053 0.000 0.843 207 E HN 0.869 nan 8.360 nan 0.000 0.530 208 E N 0.514 120.678 120.200 -0.060 0.000 2.170 208 E HA -0.040 4.310 4.350 -0.000 0.000 0.191 208 E C 1.564 178.091 176.600 -0.122 0.000 0.981 208 E CA 1.285 57.632 56.400 -0.089 0.000 0.830 208 E CB 0.205 29.874 29.700 -0.051 0.000 0.775 208 E HN 0.255 nan 8.360 nan 0.000 0.470 209 T N 0.515 115.013 114.554 -0.092 0.000 2.896 209 T HA -0.119 4.231 4.350 -0.000 0.000 0.263 209 T C 2.242 176.868 174.700 -0.124 0.000 1.050 209 T CA 1.628 63.674 62.100 -0.091 0.000 1.140 209 T CB -0.281 68.554 68.868 -0.055 0.000 0.877 209 T HN 0.349 nan 8.240 nan 0.000 0.457 210 T N 0.431 114.906 114.554 -0.131 0.000 2.812 210 T HA -0.085 4.265 4.350 -0.000 0.000 0.264 210 T C 2.258 176.735 174.700 -0.372 0.000 1.042 210 T CA 1.505 63.520 62.100 -0.142 0.000 1.140 210 T CB -0.705 68.141 68.868 -0.037 0.000 0.870 210 T HN 0.292 nan 8.240 nan 0.000 0.445 211 S N 1.310 116.621 115.700 -0.649 0.000 2.359 211 S HA -0.240 4.230 4.470 -0.000 0.000 0.224 211 S C 2.212 176.479 174.600 -0.555 0.000 1.035 211 S CA 1.896 59.387 58.200 -1.182 0.000 1.018 211 S CB -0.670 62.038 63.200 -0.819 0.000 0.876 211 S HN 0.710 nan 8.310 nan 0.000 0.448 212 E N 0.253 120.267 120.200 -0.310 0.000 2.051 212 E HA -0.140 4.210 4.350 -0.000 0.000 0.192 212 E C 2.211 178.723 176.600 -0.147 0.000 0.991 212 E CA 1.416 57.708 56.400 -0.180 0.000 0.799 212 E CB -0.287 29.337 29.700 -0.126 0.000 0.748 212 E HN 0.604 nan 8.360 nan 0.000 0.449 213 L N 0.428 121.567 121.223 -0.140 0.000 2.083 213 L HA -0.169 4.171 4.340 -0.000 0.000 0.209 213 L C 2.695 179.516 176.870 -0.083 0.000 1.083 213 L CA 1.031 55.814 54.840 -0.096 0.000 0.752 213 L CB -0.455 41.561 42.059 -0.072 0.000 0.899 213 L HN 0.214 nan 8.230 nan 0.000 0.433 214 A N 0.020 122.789 122.820 -0.086 0.000 1.858 214 A HA -0.226 4.094 4.320 -0.000 0.000 0.216 214 A C 2.296 179.871 177.584 -0.015 0.000 1.190 214 A CA 1.528 53.571 52.037 0.011 0.000 0.617 214 A CB -0.456 18.648 19.000 0.172 0.000 0.827 214 A HN 0.203 nan 8.150 nan 0.000 0.443 215 R N -0.477 120.001 120.500 -0.035 0.000 2.117 215 R HA -0.134 4.206 4.340 -0.000 0.000 0.243 215 R C 2.335 178.599 176.300 -0.059 0.000 1.143 215 R CA 1.890 57.976 56.100 -0.023 0.000 0.968 215 R CB -0.598 29.680 30.300 -0.038 0.000 0.863 215 R HN 0.678 nan 8.270 nan 0.000 0.444 216 R N 0.058 120.510 120.500 -0.080 0.000 2.062 216 R HA -0.068 4.272 4.340 -0.000 0.000 0.231 216 R C 1.898 178.122 176.300 -0.127 0.000 1.136 216 R CA 1.502 57.549 56.100 -0.089 0.000 0.948 216 R CB -0.213 30.038 30.300 -0.082 0.000 0.845 216 R HN 0.087 nan 8.270 nan 0.000 0.430 217 I N 0.812 121.279 120.570 -0.172 0.000 2.208 217 I HA -0.229 3.941 4.170 -0.000 0.000 0.245 217 I C 2.437 178.309 176.117 -0.409 0.000 1.097 217 I CA 1.139 62.260 61.300 -0.298 0.000 1.363 217 I CB -1.098 36.672 38.000 -0.385 0.000 1.051 217 I HN 0.104 nan 8.210 nan 0.000 0.413 218 V N 1.523 121.233 119.914 -0.339 0.000 2.287 218 V HA -0.287 3.833 4.120 -0.000 0.000 0.248 218 V C 2.871 178.886 176.094 -0.132 0.000 1.053 218 V CA 1.986 64.145 62.300 -0.234 0.000 1.027 218 V CB -1.154 30.640 31.823 -0.048 0.000 0.646 218 V HN 0.481 nan 8.190 nan 0.000 0.447 219 A N -0.458 122.302 122.820 -0.099 0.000 1.902 219 A HA -0.245 4.075 4.320 -0.000 0.000 0.217 219 A C 2.158 179.699 177.584 -0.071 0.000 1.181 219 A CA 1.870 53.868 52.037 -0.064 0.000 0.623 219 A CB -0.500 18.469 19.000 -0.051 0.000 0.818 219 A HN 0.632 nan 8.150 nan 0.000 0.443 220 E N -0.757 119.385 120.200 -0.097 0.000 2.110 220 E HA -0.183 4.167 4.350 -0.000 0.000 0.193 220 E C 2.274 178.830 176.600 -0.073 0.000 0.988 220 E CA 0.953 57.304 56.400 -0.082 0.000 0.804 220 E CB -0.088 29.555 29.700 -0.096 0.000 0.745 220 E HN 0.331 nan 8.360 nan 0.000 0.458 221 R N -0.021 120.418 120.500 -0.103 0.000 2.075 221 R HA 0.024 4.364 4.340 -0.000 0.000 0.226 221 R C 2.326 178.619 176.300 -0.013 0.000 1.114 221 R CA 1.013 57.083 56.100 -0.051 0.000 0.972 221 R CB -1.020 29.250 30.300 -0.051 0.000 0.869 221 R HN 0.133 nan 8.270 nan 0.000 0.437 222 T N 1.331 115.873 114.554 -0.019 0.000 2.849 222 T HA -0.139 4.211 4.350 -0.000 0.000 0.270 222 T C 1.208 175.905 174.700 -0.004 0.000 1.066 222 T CA 0.933 63.033 62.100 0.000 0.000 1.130 222 T CB -0.079 68.788 68.868 -0.002 0.000 0.864 222 T HN 0.331 nan 8.240 nan 0.000 0.481 223 E N 1.570 121.761 120.200 -0.015 0.000 2.322 223 E HA -0.019 4.331 4.350 -0.000 0.000 0.195 223 E C -0.231 176.364 176.600 -0.007 0.000 1.198 223 E CA -0.236 56.157 56.400 -0.012 0.000 1.132 223 E CB -0.164 29.525 29.700 -0.019 0.000 1.213 223 E HN 0.283 nan 8.360 nan 0.000 0.450 224 Q N 0.000 119.799 119.800 -0.001 0.000 2.315 224 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 224 Q CA 0.000 55.805 55.803 0.003 0.000 1.022 224 Q CB 0.000 28.739 28.738 0.003 0.000 1.108 224 Q HN 0.000 nan 8.270 nan 0.000 0.481