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 3cw0_1_A DATA FIRST_RESID 2 DATA SEQUENCE THFSQQDNFS VAARVLGALF YYAPESAEAA PLVAVLTSDG WETQWPLPEA DATA SEQUENCE SLAPLVTAFQ TQCEETHAQA WQRLFVGPWA LPSPPWGSVW LDRESVLFGD DATA SEQUENCE STLALRQWMR EKGIQFEMKQ NEPEDHFGSL LLMAAWLAEN GRQTECEELL DATA SEQUENCE AWHLFPWSTR FLDVFIEKAE HPFYRALGEL ARLTLAQWQS QLLIPVAVKP DATA SEQUENCE LFR 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.708 174.700 0.014 0.000 1.109 2 T CA 0.000 62.107 62.100 0.011 0.000 1.349 2 T CB 0.000 68.877 68.868 0.015 0.000 0.612 3 H N 2.170 121.191 119.070 -0.081 0.000 2.928 3 H HA 0.151 4.704 4.556 -0.006 0.000 0.338 3 H C 1.418 176.624 175.328 -0.204 0.000 1.047 3 H CA 0.865 56.830 56.048 -0.139 0.000 1.435 3 H CB 0.485 30.100 29.762 -0.245 0.000 1.428 3 H HN 0.484 nan 8.280 nan 0.000 0.590 4 F N 2.530 122.131 119.950 -0.581 0.000 2.269 4 F HA -0.147 4.377 4.527 -0.006 0.000 0.301 4 F C 2.229 177.823 175.800 -0.342 0.000 1.082 4 F CA 0.703 58.493 58.000 -0.349 0.000 1.360 4 F CB -0.655 38.139 39.000 -0.342 0.000 1.041 4 F HN 0.390 nan 8.300 nan 0.000 0.512 5 S N -0.674 114.305 115.700 -1.202 0.000 2.469 5 S HA -0.142 4.325 4.470 -0.006 0.000 0.238 5 S C 1.387 175.731 174.600 -0.428 0.000 0.998 5 S CA 0.709 58.210 58.200 -1.164 0.000 0.957 5 S CB -0.548 61.981 63.200 -1.118 0.000 0.764 5 S HN 0.580 nan 8.310 nan 0.000 0.514 6 Q N 1.349 121.012 119.800 -0.228 0.000 2.189 6 Q HA 0.342 4.678 4.340 -0.006 0.000 0.221 6 Q C 0.114 176.092 176.000 -0.037 0.000 0.848 6 Q CA -0.025 55.713 55.803 -0.107 0.000 1.007 6 Q CB 0.178 28.858 28.738 -0.095 0.000 1.116 6 Q HN 0.986 nan 8.270 nan 0.000 0.481 7 Q N -2.632 117.169 119.800 0.002 0.000 2.782 7 Q HA 0.344 4.681 4.340 -0.006 0.000 0.308 7 Q C -1.222 174.839 176.000 0.102 0.000 0.883 7 Q CA -0.851 54.977 55.803 0.043 0.000 0.755 7 Q CB 0.404 29.163 28.738 0.035 0.000 1.454 7 Q HN -0.167 nan 8.270 nan 0.000 0.452 8 D N 0.370 120.824 120.400 0.091 0.000 2.811 8 D HA -0.235 4.401 4.640 -0.006 0.000 0.231 8 D C -0.736 175.630 176.300 0.110 0.000 1.157 8 D CA 1.680 55.746 54.000 0.110 0.000 0.716 8 D CB -1.547 39.352 40.800 0.166 0.000 1.077 8 D HN 0.850 nan 8.370 nan 0.000 0.428 9 N N -2.492 116.252 118.700 0.074 0.000 2.741 9 N HA -0.320 4.417 4.740 -0.006 0.000 0.250 9 N C 0.953 176.485 175.510 0.037 0.000 1.115 9 N CA 0.505 53.569 53.050 0.024 0.000 0.724 9 N CB -1.008 37.450 38.487 -0.049 0.000 1.090 9 N HN 0.380 nan 8.380 nan 0.000 0.558 10 F N 2.017 121.962 119.950 -0.008 0.000 2.043 10 F HA -0.290 4.234 4.527 -0.006 0.000 0.297 10 F C 2.570 178.305 175.800 -0.108 0.000 1.121 10 F CA 2.377 60.338 58.000 -0.064 0.000 1.199 10 F CB -0.534 38.308 39.000 -0.262 0.000 0.968 10 F HN 0.245 nan 8.300 nan 0.000 0.478 11 S N -0.380 115.322 115.700 0.004 0.000 2.382 11 S HA -0.155 4.311 4.470 -0.006 0.000 0.228 11 S C 2.044 176.562 174.600 -0.137 0.000 1.027 11 S CA 1.300 59.447 58.200 -0.088 0.000 0.991 11 S CB -1.232 62.001 63.200 0.054 0.000 0.823 11 S HN 0.251 nan 8.310 nan 0.000 0.469 12 V N 2.428 122.290 119.914 -0.087 0.000 2.343 12 V HA -0.102 4.014 4.120 -0.006 0.000 0.247 12 V C 3.111 179.139 176.094 -0.111 0.000 1.051 12 V CA 1.740 64.003 62.300 -0.063 0.000 1.036 12 V CB -1.355 30.445 31.823 -0.038 0.000 0.654 12 V HN 0.674 nan 8.190 nan 0.000 0.451 13 A N -0.332 122.345 122.820 -0.238 0.000 1.930 13 A HA -0.024 4.292 4.320 -0.006 0.000 0.217 13 A C 2.398 179.968 177.584 -0.022 0.000 1.175 13 A CA 1.793 53.605 52.037 -0.374 0.000 0.627 13 A CB -0.681 17.945 19.000 -0.623 0.000 0.815 13 A HN 0.551 nan 8.150 nan 0.000 0.443 14 A N -0.015 122.740 122.820 -0.109 0.000 1.902 14 A HA -0.162 4.155 4.320 -0.006 0.000 0.217 14 A C 2.231 179.823 177.584 0.012 0.000 1.181 14 A CA 1.598 53.587 52.037 -0.081 0.000 0.623 14 A CB -0.436 18.231 19.000 -0.555 0.000 0.818 14 A HN 0.536 nan 8.150 nan 0.000 0.443 15 R N -0.812 119.690 120.500 0.004 0.000 2.096 15 R HA -0.056 4.281 4.340 -0.006 0.000 0.235 15 R C 2.025 178.414 176.300 0.150 0.000 1.127 15 R CA 1.353 57.500 56.100 0.079 0.000 0.968 15 R CB -0.483 29.858 30.300 0.069 0.000 0.861 15 R HN 0.387 nan 8.270 nan 0.000 0.440 16 V N 1.277 121.296 119.914 0.175 0.000 2.270 16 V HA -0.228 3.889 4.120 -0.006 0.000 0.245 16 V C 2.270 178.551 176.094 0.311 0.000 1.043 16 V CA 1.683 64.131 62.300 0.245 0.000 1.014 16 V CB -0.395 31.641 31.823 0.356 0.000 0.645 16 V HN 0.278 nan 8.190 nan 0.000 0.447 17 L N 0.204 121.657 121.223 0.384 0.000 2.017 17 L HA -0.089 4.247 4.340 -0.006 0.000 0.208 17 L C 2.664 179.839 176.870 0.509 0.000 1.073 17 L CA 1.815 56.941 54.840 0.476 0.000 0.745 17 L CB -1.212 41.117 42.059 0.450 0.000 0.894 17 L HN 0.485 nan 8.230 nan 0.000 0.432 18 G N -0.445 108.539 108.800 0.308 0.000 2.421 18 G HA2 -0.260 3.697 3.960 -0.006 0.000 0.216 18 G HA3 -0.260 3.697 3.960 -0.006 0.000 0.216 18 G C 1.746 176.880 174.900 0.390 0.000 1.171 18 G CA 0.853 46.115 45.100 0.270 0.000 0.775 18 G HN 0.475 nan 8.290 nan 0.000 0.543 19 A N 0.341 123.381 122.820 0.367 0.000 1.930 19 A HA 0.191 4.507 4.320 -0.006 0.000 0.217 19 A C 2.392 180.231 177.584 0.425 0.000 1.175 19 A CA 1.040 53.358 52.037 0.468 0.000 0.627 19 A CB -0.353 18.849 19.000 0.336 0.000 0.815 19 A HN 0.341 nan 8.150 nan 0.000 0.443 20 L N -2.122 119.310 121.223 0.348 0.000 2.275 20 L HA -0.075 4.261 4.340 -0.006 0.000 0.215 20 L C 2.043 179.070 176.870 0.261 0.000 1.119 20 L CA 0.820 55.822 54.840 0.271 0.000 0.790 20 L CB -0.284 41.909 42.059 0.224 0.000 0.919 20 L HN 0.413 nan 8.230 nan 0.000 0.443 21 F N -2.590 117.524 119.950 0.272 0.000 2.569 21 F HA -0.102 4.422 4.527 -0.006 0.000 0.295 21 F C 2.077 177.919 175.800 0.071 0.000 1.115 21 F CA 0.644 58.685 58.000 0.068 0.000 1.450 21 F CB 0.037 39.221 39.000 0.306 0.000 1.107 21 F HN -0.031 nan 8.300 nan 0.000 0.563 22 Y N -1.511 118.923 120.300 0.224 0.000 2.479 22 Y HA 0.153 4.700 4.550 -0.005 0.000 0.283 22 Y C -0.143 175.681 175.900 -0.126 0.000 1.109 22 Y CA 0.121 58.168 58.100 -0.088 0.000 1.239 22 Y CB 0.163 38.370 38.460 -0.421 0.000 1.108 22 Y HN -0.177 nan 8.280 nan 0.000 0.548 23 Y N 0.099 120.521 120.300 0.203 0.000 2.487 23 Y HA 0.626 5.172 4.550 -0.006 0.000 0.337 23 Y C 0.337 175.706 175.900 -0.886 0.000 1.076 23 Y CA -1.482 56.529 58.100 -0.148 0.000 1.115 23 Y CB 0.865 39.306 38.460 -0.031 0.000 1.235 23 Y HN -0.040 nan 8.280 nan 0.000 0.468 24 A N 3.672 125.845 122.820 -1.078 0.000 2.462 24 A HA 0.212 4.528 4.320 -0.006 0.000 0.243 24 A C -1.558 175.614 177.584 -0.687 0.000 1.076 24 A CA -1.127 50.021 52.037 -1.481 0.000 0.773 24 A CB -0.169 18.374 19.000 -0.762 0.000 1.010 24 A HN 0.635 nan 8.150 nan 0.000 0.493 25 P HA -0.168 nan 4.420 nan 0.000 0.219 25 P C 0.619 177.798 177.300 -0.202 0.000 1.146 25 P CA 1.430 64.357 63.100 -0.288 0.000 0.808 25 P CB 0.177 31.764 31.700 -0.189 0.000 0.779 26 E N 0.091 120.194 120.200 -0.163 0.000 2.489 26 E HA 0.026 4.373 4.350 -0.006 0.000 0.193 26 E C 0.846 177.384 176.600 -0.105 0.000 1.057 26 E CA -0.154 56.185 56.400 -0.102 0.000 0.866 26 E CB -0.000 29.667 29.700 -0.055 0.000 0.916 26 E HN 0.324 nan 8.360 nan 0.000 0.500 27 S N -0.150 115.465 115.700 -0.142 0.000 2.593 27 S HA 0.283 4.750 4.470 -0.006 0.000 0.269 27 S C 1.358 175.888 174.600 -0.117 0.000 1.334 27 S CA -0.152 57.979 58.200 -0.115 0.000 1.015 27 S CB 1.715 64.846 63.200 -0.115 0.000 0.912 27 S HN 0.114 nan 8.310 nan 0.000 0.541 28 A N 1.370 124.125 122.820 -0.109 0.000 1.978 28 A HA -0.075 4.242 4.320 -0.006 0.000 0.220 28 A C 1.986 179.479 177.584 -0.152 0.000 1.170 28 A CA 1.829 53.801 52.037 -0.109 0.000 0.636 28 A CB -1.086 17.860 19.000 -0.090 0.000 0.810 28 A HN 0.913 nan 8.150 nan 0.000 0.448 29 E N -0.381 119.671 120.200 -0.247 0.000 2.072 29 E HA 0.060 4.407 4.350 -0.006 0.000 0.191 29 E C 1.988 178.470 176.600 -0.197 0.000 0.985 29 E CA 1.486 57.681 56.400 -0.342 0.000 0.801 29 E CB -0.243 28.934 29.700 -0.873 0.000 0.750 29 E HN 0.594 nan 8.360 nan 0.000 0.452 30 A N -0.076 122.654 122.820 -0.151 0.000 2.167 30 A HA 0.472 4.788 4.320 -0.006 0.000 0.208 30 A C 2.098 179.614 177.584 -0.113 0.000 1.198 30 A CA 0.615 52.600 52.037 -0.087 0.000 0.863 30 A CB -0.081 18.874 19.000 -0.074 0.000 0.904 30 A HN 0.211 nan 8.150 nan 0.000 0.484 31 A N 1.242 123.988 122.820 -0.123 0.000 1.908 31 A HA -0.025 4.291 4.320 -0.006 0.000 0.218 31 A C -0.018 177.507 177.584 -0.098 0.000 1.181 31 A CA 1.966 53.932 52.037 -0.119 0.000 0.627 31 A CB -1.528 17.416 19.000 -0.093 0.000 0.818 31 A HN 0.418 nan 8.150 nan 0.000 0.445 32 P HA -0.057 nan 4.420 nan 0.000 0.223 32 P C 1.282 178.549 177.300 -0.054 0.000 1.151 32 P CA 0.677 63.745 63.100 -0.053 0.000 0.787 32 P CB -0.054 31.623 31.700 -0.038 0.000 0.788 33 L N -1.632 119.554 121.223 -0.062 0.000 2.127 33 L HA -0.068 4.269 4.340 -0.006 0.000 0.203 33 L C 2.294 179.094 176.870 -0.116 0.000 1.080 33 L CA 0.901 55.705 54.840 -0.060 0.000 0.768 33 L CB -1.183 40.867 42.059 -0.016 0.000 0.924 33 L HN -0.188 nan 8.230 nan 0.000 0.444 34 V N 0.734 120.559 119.914 -0.149 0.000 2.380 34 V HA -0.342 3.774 4.120 -0.006 0.000 0.251 34 V C 2.763 178.741 176.094 -0.193 0.000 1.063 34 V CA 2.041 64.182 62.300 -0.264 0.000 1.055 34 V CB -0.907 30.610 31.823 -0.509 0.000 0.657 34 V HN 0.499 nan 8.190 nan 0.000 0.455 35 A N -0.776 121.967 122.820 -0.128 0.000 1.929 35 A HA -0.091 4.225 4.320 -0.006 0.000 0.216 35 A C 2.374 179.932 177.584 -0.044 0.000 1.176 35 A CA 1.565 53.562 52.037 -0.067 0.000 0.628 35 A CB -0.516 18.460 19.000 -0.040 0.000 0.816 35 A HN 0.311 nan 8.150 nan 0.000 0.444 36 V N 0.316 120.195 119.914 -0.057 0.000 2.343 36 V HA -0.231 3.886 4.120 -0.006 0.000 0.247 36 V C 2.408 178.420 176.094 -0.136 0.000 1.051 36 V CA 1.911 64.196 62.300 -0.025 0.000 1.036 36 V CB -0.564 31.264 31.823 0.008 0.000 0.654 36 V HN 0.578 nan 8.190 nan 0.000 0.451 37 L N 0.325 121.296 121.223 -0.421 0.000 2.478 37 L HA -0.035 4.302 4.340 -0.006 0.000 0.223 37 L C 2.139 178.710 176.870 -0.498 0.000 1.140 37 L CA 1.537 55.759 54.840 -1.029 0.000 0.842 37 L CB -0.622 40.547 42.059 -1.485 0.000 0.953 37 L HN 0.561 nan 8.230 nan 0.000 0.452 38 T N -5.306 109.183 114.554 -0.109 0.000 3.105 38 T HA 0.197 4.543 4.350 -0.006 0.000 0.253 38 T C 0.596 175.377 174.700 0.136 0.000 1.047 38 T CA -0.313 61.841 62.100 0.088 0.000 0.944 38 T CB 0.253 69.181 68.868 0.101 0.000 1.016 38 T HN 0.010 nan 8.240 nan 0.000 0.544 39 S N 1.750 117.546 115.700 0.160 0.000 2.532 39 S HA 0.531 4.997 4.470 -0.006 0.000 0.301 39 S C -0.727 174.039 174.600 0.276 0.000 1.083 39 S CA -0.905 57.403 58.200 0.180 0.000 1.025 39 S CB 1.360 64.638 63.200 0.130 0.000 1.056 39 S HN 0.291 nan 8.310 nan 0.000 0.494 40 D N 0.606 121.105 120.400 0.165 0.000 2.378 40 D HA 0.426 5.063 4.640 -0.006 0.000 0.238 40 D C 1.359 177.702 176.300 0.070 0.000 1.180 40 D CA 1.524 55.576 54.000 0.087 0.000 0.895 40 D CB 0.392 41.214 40.800 0.037 0.000 1.192 40 D HN 0.830 nan 8.370 nan 0.000 0.438 41 G N 0.606 109.376 108.800 -0.049 0.000 2.349 41 G HA2 -0.256 3.700 3.960 -0.006 0.000 0.213 41 G HA3 -0.256 3.700 3.960 -0.006 0.000 0.213 41 G C 1.231 176.128 174.900 -0.006 0.000 1.044 41 G CA 0.350 45.440 45.100 -0.017 0.000 0.633 41 G HN 0.582 nan 8.290 nan 0.000 0.506 42 W N 2.411 123.741 121.300 0.050 0.000 2.342 42 W HA -0.030 4.627 4.660 -0.006 0.000 0.297 42 W C 1.877 178.481 176.519 0.141 0.000 1.213 42 W CA 1.988 59.383 57.345 0.083 0.000 1.251 42 W CB -0.906 28.568 29.460 0.023 0.000 1.136 42 W HN 0.536 nan 8.180 nan 0.000 0.526 43 E N 1.111 120.770 120.200 -0.901 0.000 2.204 43 E HA -0.185 4.161 4.350 -0.006 0.000 0.195 43 E C 1.715 178.194 176.600 -0.201 0.000 0.990 43 E CA 1.882 57.788 56.400 -0.822 0.000 0.821 43 E CB -1.268 27.781 29.700 -1.086 0.000 0.750 43 E HN 0.132 nan 8.360 nan 0.000 0.477 44 T N 1.006 115.480 114.554 -0.133 0.000 2.881 44 T HA -0.101 4.245 4.350 -0.006 0.000 0.270 44 T C 1.616 176.350 174.700 0.057 0.000 1.068 44 T CA 1.462 63.547 62.100 -0.026 0.000 1.131 44 T CB -0.005 68.851 68.868 -0.020 0.000 0.871 44 T HN 0.302 nan 8.240 nan 0.000 0.479 45 Q N -1.431 118.450 119.800 0.134 0.000 2.317 45 Q HA 0.088 4.424 4.340 -0.006 0.000 0.220 45 Q C 0.348 176.480 176.000 0.220 0.000 0.873 45 Q CA -0.334 55.566 55.803 0.162 0.000 0.936 45 Q CB 0.485 29.324 28.738 0.167 0.000 1.105 45 Q HN 0.533 nan 8.270 nan 0.000 0.520 46 W N 4.660 126.043 121.300 0.138 0.000 2.251 46 W HA 0.084 4.741 4.660 -0.005 0.000 0.327 46 W C -2.166 174.425 176.519 0.121 0.000 1.361 46 W CA -1.313 56.143 57.345 0.184 0.000 1.234 46 W CB 0.781 30.422 29.460 0.302 0.000 1.212 46 W HN -0.044 nan 8.180 nan 0.000 0.557 47 P HA 0.159 nan 4.420 nan 0.000 0.225 47 P C -0.659 176.711 177.300 0.116 0.000 1.768 47 P CA 0.583 63.686 63.100 0.006 0.000 0.943 47 P CB -0.107 31.580 31.700 -0.022 0.000 1.936 48 L N 0.991 122.357 121.223 0.238 0.000 2.341 48 L HA 0.607 4.943 4.340 -0.006 0.000 0.254 48 L C -2.370 174.577 176.870 0.128 0.000 1.040 48 L CA -2.575 52.383 54.840 0.196 0.000 0.837 48 L CB 2.872 45.104 42.059 0.289 0.000 1.425 48 L HN -0.112 nan 8.230 nan 0.000 0.414 49 P HA 0.221 nan 4.420 nan 0.000 0.282 49 P C -0.311 177.002 177.300 0.022 0.000 1.249 49 P CA -0.383 62.741 63.100 0.040 0.000 0.806 49 P CB 1.490 33.204 31.700 0.023 0.000 0.984 50 E N 2.234 122.432 120.200 -0.003 0.000 2.114 50 E HA -0.215 4.132 4.350 -0.006 0.000 0.199 50 E C 2.070 178.654 176.600 -0.027 0.000 1.008 50 E CA 2.308 58.690 56.400 -0.031 0.000 0.810 50 E CB -1.137 28.541 29.700 -0.038 0.000 0.739 50 E HN 0.600 nan 8.360 nan 0.000 0.456 51 A N 0.241 123.051 122.820 -0.016 0.000 2.024 51 A HA -0.211 4.106 4.320 -0.006 0.000 0.220 51 A C 2.238 179.812 177.584 -0.017 0.000 1.164 51 A CA 2.189 54.216 52.037 -0.017 0.000 0.643 51 A CB -0.573 18.419 19.000 -0.014 0.000 0.806 51 A HN 0.340 nan 8.150 nan 0.000 0.451 52 S N -1.479 114.215 115.700 -0.009 0.000 2.503 52 S HA 0.235 4.702 4.470 -0.006 0.000 0.215 52 S C 1.579 176.178 174.600 -0.002 0.000 1.003 52 S CA 0.482 58.678 58.200 -0.007 0.000 0.910 52 S CB -0.260 62.941 63.200 0.001 0.000 0.790 52 S HN 0.421 nan 8.310 nan 0.000 0.514 53 L N 0.833 122.050 121.223 -0.010 0.000 2.298 53 L HA 0.334 4.670 4.340 -0.006 0.000 0.209 53 L C 3.073 179.918 176.870 -0.041 0.000 1.084 53 L CA 0.671 55.498 54.840 -0.021 0.000 0.816 53 L CB -0.820 41.173 42.059 -0.109 0.000 0.967 53 L HN 0.397 nan 8.230 nan 0.000 0.460 54 A N 1.600 124.388 122.820 -0.054 0.000 1.896 54 A HA -0.204 4.112 4.320 -0.006 0.000 0.220 54 A C -0.067 177.512 177.584 -0.009 0.000 1.206 54 A CA 2.276 54.288 52.037 -0.041 0.000 0.647 54 A CB -2.016 16.962 19.000 -0.036 0.000 0.828 54 A HN 0.277 nan 8.150 nan 0.000 0.455 55 P HA -0.082 nan 4.420 nan 0.000 0.218 55 P C 1.414 178.704 177.300 -0.015 0.000 1.149 55 P CA 0.862 63.951 63.100 -0.018 0.000 0.817 55 P CB -0.182 31.496 31.700 -0.037 0.000 0.785 56 L N -1.483 119.745 121.223 0.009 0.000 2.156 56 L HA -0.089 4.247 4.340 -0.006 0.000 0.208 56 L C 2.412 179.419 176.870 0.228 0.000 1.095 56 L CA 0.784 55.613 54.840 -0.018 0.000 0.770 56 L CB -0.943 41.127 42.059 0.018 0.000 0.914 56 L HN -0.164 nan 8.230 nan 0.000 0.439 57 V N -0.096 120.027 119.914 0.347 0.000 2.252 57 V HA -0.339 3.777 4.120 -0.006 0.000 0.249 57 V C 2.578 178.853 176.094 0.303 0.000 1.056 57 V CA 2.582 65.147 62.300 0.441 0.000 1.022 57 V CB -0.831 31.077 31.823 0.141 0.000 0.641 57 V HN 0.485 nan 8.190 nan 0.000 0.445 58 T N 0.157 114.800 114.554 0.148 0.000 2.746 58 T HA -0.141 4.206 4.350 -0.006 0.000 0.267 58 T C 2.000 176.749 174.700 0.082 0.000 1.039 58 T CA 1.590 63.748 62.100 0.096 0.000 1.142 58 T CB -0.418 68.475 68.868 0.041 0.000 0.866 58 T HN 0.580 nan 8.240 nan 0.000 0.444 59 A N 0.820 123.651 122.820 0.018 0.000 1.930 59 A HA 0.071 4.387 4.320 -0.006 0.000 0.217 59 A C 1.884 179.450 177.584 -0.031 0.000 1.175 59 A CA 1.010 53.004 52.037 -0.073 0.000 0.627 59 A CB -0.902 17.972 19.000 -0.211 0.000 0.815 59 A HN 0.426 nan 8.150 nan 0.000 0.443 60 F N 0.194 120.152 119.950 0.013 0.000 2.333 60 F HA -0.114 4.410 4.527 -0.006 0.000 0.300 60 F C 2.446 178.347 175.800 0.168 0.000 1.083 60 F CA 1.576 59.589 58.000 0.021 0.000 1.395 60 F CB -0.209 38.733 39.000 -0.096 0.000 1.056 60 F HN 0.332 nan 8.300 nan 0.000 0.529 61 Q N -1.198 118.778 119.800 0.293 0.000 2.356 61 Q HA 0.074 4.410 4.340 -0.006 0.000 0.205 61 Q C 0.335 176.422 176.000 0.145 0.000 0.901 61 Q CA 0.072 56.006 55.803 0.218 0.000 0.938 61 Q CB 0.229 29.075 28.738 0.179 0.000 1.081 61 Q HN 0.079 nan 8.270 nan 0.000 0.517 62 T N 2.604 117.226 114.554 0.112 0.000 2.829 62 T HA 0.017 4.363 4.350 -0.006 0.000 0.293 62 T C 0.253 174.972 174.700 0.031 0.000 0.970 62 T CA 0.021 62.149 62.100 0.046 0.000 1.168 62 T CB 0.550 69.419 68.868 0.001 0.000 0.911 62 T HN 0.090 nan 8.240 nan 0.000 0.535 63 Q N 1.133 120.941 119.800 0.013 0.000 2.492 63 Q HA 0.403 4.740 4.340 -0.006 0.000 0.238 63 Q C 0.106 176.080 176.000 -0.044 0.000 1.045 63 Q CA -0.194 55.602 55.803 -0.010 0.000 0.934 63 Q CB 0.977 29.712 28.738 -0.005 0.000 1.276 63 Q HN 0.802 nan 8.270 nan 0.000 0.521 64 C N 0.507 119.777 119.300 -0.050 0.000 3.199 64 C HA 0.161 4.617 4.460 -0.006 0.000 0.392 64 C C 1.180 176.166 174.990 -0.007 0.000 1.050 64 C CA -0.379 58.603 59.018 -0.059 0.000 1.222 64 C CB 0.939 28.573 27.740 -0.177 0.000 1.595 64 C HN 0.995 nan 8.230 nan 0.000 0.560 65 E N 1.124 121.330 120.200 0.009 0.000 2.110 65 E HA -0.130 4.216 4.350 -0.006 0.000 0.193 65 E C 0.646 177.280 176.600 0.057 0.000 0.988 65 E CA 1.006 57.422 56.400 0.026 0.000 0.804 65 E CB 0.157 29.871 29.700 0.023 0.000 0.745 65 E HN 0.715 nan 8.360 nan 0.000 0.458 66 E N 1.037 121.302 120.200 0.109 0.000 2.316 66 E HA 0.035 4.381 4.350 -0.006 0.000 0.275 66 E C -0.774 175.953 176.600 0.213 0.000 1.029 66 E CA -0.177 56.322 56.400 0.165 0.000 0.871 66 E CB 0.890 30.733 29.700 0.238 0.000 1.022 66 E HN -0.118 nan 8.360 nan 0.000 0.418 67 T N 3.074 117.685 114.554 0.094 0.000 2.918 67 T HA 0.045 4.391 4.350 -0.006 0.000 0.302 67 T C 0.896 175.587 174.700 -0.014 0.000 1.045 67 T CA -0.058 62.049 62.100 0.012 0.000 1.114 67 T CB 0.443 69.320 68.868 0.016 0.000 0.965 67 T HN 0.565 nan 8.240 nan 0.000 0.540 68 H N 1.753 120.824 119.070 0.002 0.000 2.265 68 H HA -0.181 4.372 4.556 -0.006 0.000 0.293 68 H C 2.407 177.799 175.328 0.107 0.000 1.089 68 H CA 1.475 57.501 56.048 -0.036 0.000 1.244 68 H CB -0.131 29.517 29.762 -0.190 0.000 1.355 68 H HN 0.736 nan 8.280 nan 0.000 0.485 69 A N 1.083 124.015 122.820 0.186 0.000 1.903 69 A HA -0.327 3.989 4.320 -0.006 0.000 0.219 69 A C 2.215 179.916 177.584 0.194 0.000 1.191 69 A CA 2.255 54.393 52.037 0.170 0.000 0.638 69 A CB -0.720 18.337 19.000 0.094 0.000 0.823 69 A HN 0.536 nan 8.150 nan 0.000 0.451 70 Q N -0.980 118.894 119.800 0.124 0.000 2.167 70 Q HA -0.040 4.296 4.340 -0.006 0.000 0.202 70 Q C 2.410 178.464 176.000 0.091 0.000 0.970 70 Q CA 1.213 57.078 55.803 0.102 0.000 0.855 70 Q CB -0.357 28.427 28.738 0.076 0.000 0.911 70 Q HN 0.716 nan 8.270 nan 0.000 0.438 71 A N 0.144 123.000 122.820 0.059 0.000 1.873 71 A HA -0.184 4.132 4.320 -0.006 0.000 0.215 71 A C 1.699 179.280 177.584 -0.005 0.000 1.186 71 A CA 1.003 53.037 52.037 -0.005 0.000 0.616 71 A CB -0.985 17.903 19.000 -0.187 0.000 0.823 71 A HN 0.578 nan 8.150 nan 0.000 0.442 72 W N 0.585 121.816 121.300 -0.115 0.000 2.333 72 W HA -0.243 4.414 4.660 -0.005 0.000 0.316 72 W C 2.446 179.003 176.519 0.064 0.000 1.215 72 W CA 2.412 59.716 57.345 -0.068 0.000 1.278 72 W CB -0.383 29.099 29.460 0.037 0.000 1.154 72 W HN 0.449 nan 8.180 nan 0.000 0.486 73 Q N 0.865 120.838 119.800 0.289 0.000 2.082 73 Q HA -0.318 4.019 4.340 -0.006 0.000 0.211 73 Q C 2.371 178.341 176.000 -0.049 0.000 1.002 73 Q CA 2.933 58.808 55.803 0.120 0.000 0.868 73 Q CB -0.781 28.043 28.738 0.144 0.000 0.931 73 Q HN 0.419 nan 8.270 nan 0.000 0.414 74 R N -0.841 119.637 120.500 -0.036 0.000 2.115 74 R HA -0.067 4.269 4.340 -0.006 0.000 0.230 74 R C 2.045 178.250 176.300 -0.158 0.000 1.111 74 R CA 1.404 57.471 56.100 -0.055 0.000 0.976 74 R CB -0.161 30.134 30.300 -0.008 0.000 0.870 74 R HN 0.414 nan 8.270 nan 0.000 0.445 75 L N -0.933 120.106 121.223 -0.306 0.000 2.249 75 L HA 0.098 4.435 4.340 -0.006 0.000 0.207 75 L C 1.130 177.504 176.870 -0.826 0.000 1.090 75 L CA 0.607 55.107 54.840 -0.567 0.000 0.802 75 L CB 0.121 41.731 42.059 -0.748 0.000 0.947 75 L HN 0.137 nan 8.230 nan 0.000 0.453 76 F N -2.894 116.757 119.950 -0.499 0.000 2.789 76 F HA 0.179 4.703 4.527 -0.005 0.000 0.320 76 F C 1.452 176.956 175.800 -0.493 0.000 1.079 76 F CA 0.060 57.675 58.000 -0.641 0.000 1.205 76 F CB 0.341 38.560 39.000 -1.301 0.000 1.046 76 F HN -0.294 nan 8.300 nan 0.000 0.586 77 V N -1.515 118.249 119.914 -0.250 0.000 3.264 77 V HA 0.759 4.876 4.120 -0.006 0.000 0.217 77 V C 1.078 177.136 176.094 -0.060 0.000 1.236 77 V CA 0.665 62.893 62.300 -0.119 0.000 1.287 77 V CB 0.267 32.037 31.823 -0.087 0.000 1.241 77 V HN 0.266 nan 8.190 nan 0.000 0.518 78 G N 0.389 109.137 108.800 -0.088 0.000 2.347 78 G HA2 0.062 4.019 3.960 -0.006 0.000 0.224 78 G HA3 0.062 4.019 3.960 -0.006 0.000 0.224 78 G C -2.502 172.268 174.900 -0.217 0.000 1.318 78 G CA 0.301 45.328 45.100 -0.122 0.000 1.016 78 G HN 0.114 nan 8.290 nan 0.000 0.469 79 P HA 0.141 nan 4.420 nan 0.000 0.227 79 P C 0.333 177.369 177.300 -0.439 0.000 1.161 79 P CA 0.652 63.417 63.100 -0.559 0.000 0.788 79 P CB 0.147 31.286 31.700 -0.935 0.000 0.822 80 W N 0.890 122.194 121.300 0.008 0.000 2.030 80 W HA 0.521 5.181 4.660 0.000 0.000 0.371 80 W C 0.769 177.291 176.519 0.006 0.000 1.456 80 W CA -1.375 55.972 57.345 0.005 0.000 1.570 80 W CB -0.007 29.453 29.460 0.000 0.000 1.249 80 W HN -0.169 nan 8.180 nan 0.000 0.677 81 A N 1.253 124.243 122.820 0.284 0.000 2.561 81 A HA 0.226 4.542 4.320 -0.006 0.000 0.234 81 A C -0.433 177.222 177.584 0.119 0.000 1.055 81 A CA -0.115 52.014 52.037 0.154 0.000 0.756 81 A CB -0.257 18.809 19.000 0.111 0.000 0.986 81 A HN 0.591 nan 8.150 nan 0.000 0.505 82 L N 3.524 124.803 121.223 0.093 0.000 2.326 82 L HA 0.264 4.600 4.340 -0.006 0.000 0.278 82 L C -1.316 175.594 176.870 0.067 0.000 1.092 82 L CA -1.670 53.201 54.840 0.053 0.000 0.810 82 L CB 0.984 43.077 42.059 0.056 0.000 1.153 82 L HN 0.563 nan 8.230 nan 0.000 0.439 83 P HA -0.085 nan 4.420 nan 0.000 0.217 83 P C 0.367 177.762 177.300 0.158 0.000 1.151 83 P CA 0.789 63.925 63.100 0.059 0.000 0.828 83 P CB 0.351 32.045 31.700 -0.009 0.000 0.788 84 S N -0.487 115.355 115.700 0.238 0.000 2.664 84 S HA 0.444 4.911 4.470 -0.006 0.000 0.262 84 S C -2.860 172.107 174.600 0.612 0.000 1.229 84 S CA -1.703 56.808 58.200 0.518 0.000 1.151 84 S CB 0.206 63.693 63.200 0.479 0.000 1.054 84 S HN -0.217 nan 8.310 nan 0.000 0.483 85 P HA 0.188 nan 4.420 nan 0.000 0.265 85 P C -2.213 175.288 177.300 0.335 0.000 1.222 85 P CA -1.238 62.065 63.100 0.338 0.000 0.767 85 P CB 0.354 32.190 31.700 0.227 0.000 0.801 86 P HA 0.014 nan 4.420 nan 0.000 0.259 86 P C -0.691 176.151 177.300 -0.764 0.000 1.480 86 P CA 0.428 63.083 63.100 -0.742 0.000 0.842 86 P CB 0.130 31.309 31.700 -0.869 0.000 1.513 87 W N -0.462 120.752 121.300 -0.144 0.000 2.532 87 W HA 0.351 5.007 4.660 -0.007 0.000 0.321 87 W C 1.341 177.456 176.519 -0.672 0.000 1.037 87 W CA -0.562 56.586 57.345 -0.328 0.000 1.220 87 W CB 1.620 30.959 29.460 -0.202 0.000 1.361 87 W HN -0.052 nan 8.180 nan 0.000 0.468 88 G N 1.203 109.310 108.800 -1.156 0.000 2.469 88 G HA2 -0.322 3.635 3.960 -0.006 0.000 0.220 88 G HA3 -0.322 3.635 3.960 -0.006 0.000 0.220 88 G C 1.559 176.129 174.900 -0.551 0.000 1.136 88 G CA 1.699 45.775 45.100 -1.708 0.000 0.759 88 G HN 0.468 nan 8.290 nan 0.000 0.562 89 S N 0.019 115.541 115.700 -0.297 0.000 2.453 89 S HA -0.007 4.459 4.470 -0.006 0.000 0.231 89 S C 2.191 176.712 174.600 -0.132 0.000 1.005 89 S CA 1.070 59.183 58.200 -0.146 0.000 0.949 89 S CB -0.122 63.008 63.200 -0.116 0.000 0.774 89 S HN 0.105 nan 8.310 nan 0.000 0.510 90 V N 0.209 119.990 119.914 -0.222 0.000 2.469 90 V HA -0.146 3.970 4.120 -0.006 0.000 0.251 90 V C 2.047 177.885 176.094 -0.427 0.000 1.064 90 V CA 1.794 63.866 62.300 -0.379 0.000 1.066 90 V CB -1.024 30.456 31.823 -0.573 0.000 0.667 90 V HN 0.677 nan 8.190 nan 0.000 0.461 91 W N -1.228 120.103 121.300 0.051 0.000 2.588 91 W HA 0.253 4.910 4.660 -0.006 0.000 0.277 91 W C 2.034 178.681 176.519 0.213 0.000 1.221 91 W CA 0.039 57.479 57.345 0.158 0.000 1.355 91 W CB -0.111 29.493 29.460 0.239 0.000 1.083 91 W HN 0.078 nan 8.180 nan 0.000 0.581 92 L N -0.809 120.603 121.223 0.316 0.000 2.470 92 L HA 0.128 4.464 4.340 -0.006 0.000 0.219 92 L C 0.624 177.708 176.870 0.357 0.000 1.071 92 L CA 0.279 55.320 54.840 0.336 0.000 0.850 92 L CB -0.228 41.958 42.059 0.212 0.000 1.040 92 L HN -0.218 nan 8.230 nan 0.000 0.475 93 D N 1.009 121.502 120.400 0.154 0.000 2.277 93 D HA -0.008 4.629 4.640 -0.006 0.000 0.249 93 D C 1.056 177.187 176.300 -0.281 0.000 1.134 93 D CA -0.122 53.861 54.000 -0.028 0.000 0.863 93 D CB 1.376 42.138 40.800 -0.064 0.000 1.143 93 D HN -0.070 nan 8.370 nan 0.000 0.458 94 R N 2.913 122.959 120.500 -0.757 0.000 2.185 94 R HA -0.224 4.112 4.340 -0.006 0.000 0.247 94 R C 0.764 176.678 176.300 -0.643 0.000 1.159 94 R CA 1.520 56.755 56.100 -1.442 0.000 0.988 94 R CB 0.218 29.935 30.300 -0.971 0.000 0.871 94 R HN 0.454 nan 8.270 nan 0.000 0.458 95 E N -0.959 119.034 120.200 -0.344 0.000 2.476 95 E HA 0.114 4.461 4.350 -0.006 0.000 0.199 95 E C 0.115 176.631 176.600 -0.139 0.000 1.021 95 E CA 0.233 56.517 56.400 -0.194 0.000 0.907 95 E CB 0.518 30.130 29.700 -0.146 0.000 0.974 95 E HN 0.162 nan 8.360 nan 0.000 0.489 96 S N -0.790 114.827 115.700 -0.138 0.000 3.380 96 S HA -0.190 4.277 4.470 -0.006 0.000 0.300 96 S C 0.405 174.932 174.600 -0.121 0.000 1.255 96 S CA 0.584 58.710 58.200 -0.124 0.000 0.963 96 S CB -2.294 60.832 63.200 -0.124 0.000 1.106 96 S HN 0.402 nan 8.310 nan 0.000 0.629 97 V N -0.519 119.334 119.914 -0.102 0.000 3.003 97 V HA 0.527 4.644 4.120 -0.006 0.000 0.305 97 V C 0.888 176.925 176.094 -0.095 0.000 1.078 97 V CA -0.883 61.365 62.300 -0.086 0.000 1.083 97 V CB 0.663 32.450 31.823 -0.061 0.000 1.039 97 V HN 0.334 nan 8.190 nan 0.000 0.481 98 L N 2.270 123.432 121.223 -0.102 0.000 2.453 98 L HA 0.414 4.750 4.340 -0.006 0.000 0.261 98 L C 0.338 177.240 176.870 0.054 0.000 1.179 98 L CA -0.365 54.390 54.840 -0.142 0.000 0.813 98 L CB -0.032 41.878 42.059 -0.248 0.000 1.110 98 L HN 0.848 nan 8.230 nan 0.000 0.466 99 F N -0.131 119.721 119.950 -0.162 0.000 3.027 99 F HA -0.211 4.313 4.527 -0.006 0.000 0.276 99 F C 1.124 176.881 175.800 -0.073 0.000 0.967 99 F CA 0.430 58.372 58.000 -0.098 0.000 0.929 99 F CB -1.664 37.280 39.000 -0.094 0.000 0.873 99 F HN 0.637 nan 8.300 nan 0.000 0.787 100 G N 0.661 109.471 108.800 0.017 0.000 2.510 100 G HA2 0.356 4.312 3.960 -0.006 0.000 0.280 100 G HA3 0.356 4.312 3.960 -0.006 0.000 0.280 100 G C 0.737 175.646 174.900 0.016 0.000 1.386 100 G CA 0.185 45.287 45.100 0.004 0.000 1.047 100 G HN 0.278 nan 8.290 nan 0.000 0.527 101 D N -0.875 119.531 120.400 0.010 0.000 2.117 101 D HA -0.174 4.463 4.640 -0.006 0.000 0.198 101 D C 2.405 178.735 176.300 0.050 0.000 0.982 101 D CA 1.928 55.945 54.000 0.029 0.000 0.828 101 D CB -0.790 40.023 40.800 0.021 0.000 0.967 101 D HN 0.353 nan 8.370 nan 0.000 0.464 102 S N -0.259 115.470 115.700 0.049 0.000 2.402 102 S HA -0.165 4.302 4.470 -0.006 0.000 0.229 102 S C 1.958 176.597 174.600 0.066 0.000 1.021 102 S CA 1.498 59.746 58.200 0.080 0.000 0.974 102 S CB -1.198 62.046 63.200 0.073 0.000 0.800 102 S HN 0.344 nan 8.310 nan 0.000 0.484 103 T N 3.087 117.648 114.554 0.012 0.000 2.708 103 T HA 0.015 4.361 4.350 -0.006 0.000 0.266 103 T C 1.699 176.419 174.700 0.033 0.000 1.037 103 T CA 1.258 63.352 62.100 -0.011 0.000 1.146 103 T CB -0.674 68.144 68.868 -0.084 0.000 0.865 103 T HN 0.312 nan 8.240 nan 0.000 0.435 104 L N 1.805 123.061 121.223 0.056 0.000 2.042 104 L HA -0.004 4.333 4.340 -0.006 0.000 0.210 104 L C 2.643 179.565 176.870 0.086 0.000 1.076 104 L CA 1.959 56.844 54.840 0.074 0.000 0.749 104 L CB -1.163 40.938 42.059 0.069 0.000 0.893 104 L HN 0.248 nan 8.230 nan 0.000 0.432 105 A N -0.566 122.316 122.820 0.102 0.000 1.883 105 A HA -0.224 4.093 4.320 -0.006 0.000 0.217 105 A C 2.257 179.922 177.584 0.134 0.000 1.186 105 A CA 2.056 54.187 52.037 0.156 0.000 0.624 105 A CB -1.099 18.027 19.000 0.210 0.000 0.822 105 A HN 0.541 nan 8.150 nan 0.000 0.444 106 L N -0.239 120.971 121.223 -0.021 0.000 2.017 106 L HA -0.107 4.229 4.340 -0.006 0.000 0.208 106 L C 2.388 179.277 176.870 0.033 0.000 1.073 106 L CA 2.549 57.210 54.840 -0.297 0.000 0.745 106 L CB -0.777 41.161 42.059 -0.203 0.000 0.894 106 L HN 0.435 nan 8.230 nan 0.000 0.432 107 R N -0.901 119.638 120.500 0.065 0.000 2.103 107 R HA -0.217 4.120 4.340 -0.006 0.000 0.242 107 R C 2.369 178.733 176.300 0.107 0.000 1.142 107 R CA 2.171 58.327 56.100 0.093 0.000 0.960 107 R CB -0.235 30.116 30.300 0.084 0.000 0.858 107 R HN 0.595 nan 8.270 nan 0.000 0.439 108 Q N -1.312 118.563 119.800 0.124 0.000 2.079 108 Q HA -0.218 4.119 4.340 -0.006 0.000 0.200 108 Q C 1.704 177.804 176.000 0.166 0.000 0.974 108 Q CA 1.703 57.581 55.803 0.125 0.000 0.840 108 Q CB -0.259 28.555 28.738 0.126 0.000 0.898 108 Q HN 0.501 nan 8.270 nan 0.000 0.430 109 W N 0.925 122.252 121.300 0.045 0.000 2.363 109 W HA -0.156 4.501 4.660 -0.006 0.000 0.296 109 W C 1.746 178.306 176.519 0.068 0.000 1.212 109 W CA 1.341 58.746 57.345 0.101 0.000 1.260 109 W CB -0.034 29.538 29.460 0.187 0.000 1.131 109 W HN 0.043 nan 8.180 nan 0.000 0.530 110 M N 0.080 119.718 119.600 0.064 0.000 2.086 110 M HA -0.182 4.294 4.480 -0.006 0.000 0.261 110 M C 2.287 178.484 176.300 -0.171 0.000 1.067 110 M CA 2.191 57.403 55.300 -0.147 0.000 1.116 110 M CB -0.557 32.078 32.600 0.058 0.000 1.348 110 M HN -0.085 nan 8.290 nan 0.000 0.407 111 R N 0.832 121.296 120.500 -0.060 0.000 2.075 111 R HA -0.132 4.205 4.340 -0.006 0.000 0.232 111 R C 1.651 177.907 176.300 -0.074 0.000 1.126 111 R CA 1.831 57.904 56.100 -0.044 0.000 0.963 111 R CB -0.311 29.990 30.300 0.002 0.000 0.858 111 R HN 0.403 nan 8.270 nan 0.000 0.435 112 E N 0.104 120.253 120.200 -0.084 0.000 2.110 112 E HA -0.139 4.207 4.350 -0.006 0.000 0.193 112 E C 1.246 177.754 176.600 -0.154 0.000 0.988 112 E CA 1.108 57.458 56.400 -0.084 0.000 0.804 112 E CB 0.073 29.748 29.700 -0.041 0.000 0.745 112 E HN 0.168 nan 8.360 nan 0.000 0.458 113 K N -0.234 119.980 120.400 -0.311 0.000 2.444 113 K HA 0.080 4.396 4.320 -0.006 0.000 0.193 113 K C 0.764 177.233 176.600 -0.217 0.000 1.024 113 K CA 0.640 56.727 56.287 -0.333 0.000 1.077 113 K CB 0.588 32.704 32.500 -0.640 0.000 0.833 113 K HN 0.259 nan 8.250 nan 0.000 0.517 114 G N 2.347 111.055 108.800 -0.153 0.000 2.295 114 G HA2 -0.260 3.697 3.960 -0.006 0.000 0.287 114 G HA3 -0.260 3.697 3.960 -0.006 0.000 0.287 114 G C -0.042 174.833 174.900 -0.043 0.000 1.055 114 G CA -0.081 44.974 45.100 -0.075 0.000 0.922 114 G HN 0.327 nan 8.290 nan 0.000 0.503 115 I N 0.330 120.856 120.570 -0.072 0.000 2.312 115 I HA 0.180 4.347 4.170 -0.006 0.000 0.291 115 I C 1.322 177.484 176.117 0.076 0.000 1.031 115 I CA -0.488 60.830 61.300 0.029 0.000 1.293 115 I CB 1.285 39.248 38.000 -0.061 0.000 1.403 115 I HN 0.167 nan 8.210 nan 0.000 0.484 116 Q N 5.248 125.141 119.800 0.156 0.000 2.319 116 Q HA 0.120 4.456 4.340 -0.006 0.000 0.202 116 Q C 0.311 176.287 176.000 -0.039 0.000 0.896 116 Q CA -0.139 55.711 55.803 0.079 0.000 0.942 116 Q CB 0.382 29.197 28.738 0.128 0.000 1.083 116 Q HN 0.567 nan 8.270 nan 0.000 0.510 117 F N 3.336 123.065 119.950 -0.368 0.000 2.593 117 F HA -0.124 4.399 4.527 -0.006 0.000 0.393 117 F C 0.359 175.960 175.800 -0.331 0.000 1.037 117 F CA 0.610 58.210 58.000 -0.667 0.000 1.195 117 F CB 0.430 38.925 39.000 -0.842 0.000 1.034 117 F HN -0.087 nan 8.300 nan 0.000 0.552 118 E N 5.893 125.716 120.200 -0.628 0.000 2.191 118 E HA 0.325 4.672 4.350 -0.006 0.000 0.274 118 E C -0.543 175.807 176.600 -0.416 0.000 0.948 118 E CA -1.075 55.112 56.400 -0.354 0.000 0.802 118 E CB 1.936 31.478 29.700 -0.263 0.000 1.137 118 E HN 0.511 nan 8.360 nan 0.000 0.397 119 M N 1.458 120.968 119.600 -0.151 0.000 2.371 119 M HA 0.214 4.690 4.480 -0.006 0.000 0.301 119 M C 0.353 176.616 176.300 -0.061 0.000 1.173 119 M CA -0.253 54.994 55.300 -0.087 0.000 1.020 119 M CB 0.648 33.279 32.600 0.051 0.000 1.490 119 M HN 0.135 nan 8.290 nan 0.000 0.485 120 K N 1.031 121.431 120.400 0.000 0.000 2.149 120 K HA 0.099 4.415 4.320 -0.006 0.000 0.245 120 K C -0.293 176.360 176.600 0.089 0.000 1.024 120 K CA -0.290 56.029 56.287 0.053 0.000 0.899 120 K CB 0.403 32.983 32.500 0.133 0.000 1.038 120 K HN 0.750 nan 8.250 nan 0.000 0.496 121 Q N 0.330 120.177 119.800 0.077 0.000 2.373 121 Q HA 0.031 4.368 4.340 -0.006 0.000 0.255 121 Q C -0.551 175.510 176.000 0.102 0.000 0.980 121 Q CA 0.245 56.092 55.803 0.074 0.000 0.882 121 Q CB 0.203 28.967 28.738 0.044 0.000 1.249 121 Q HN 0.683 nan 8.270 nan 0.000 0.438 122 N N -0.144 118.619 118.700 0.105 0.000 2.815 122 N HA -0.177 4.560 4.740 -0.006 0.000 0.247 122 N C -1.151 174.537 175.510 0.296 0.000 1.030 122 N CA 1.031 54.157 53.050 0.128 0.000 0.881 122 N CB -0.433 38.091 38.487 0.060 0.000 1.134 122 N HN 0.684 nan 8.380 nan 0.000 0.582 123 E N 0.835 121.212 120.200 0.296 0.000 2.191 123 E HA 0.305 4.652 4.350 -0.006 0.000 0.278 123 E C -2.210 174.486 176.600 0.160 0.000 0.972 123 E CA -1.602 54.961 56.400 0.272 0.000 0.804 123 E CB 1.332 31.186 29.700 0.257 0.000 1.110 123 E HN 0.105 nan 8.360 nan 0.000 0.394 124 P HA 0.153 nan 4.420 nan 0.000 0.274 124 P C -0.098 177.127 177.300 -0.125 0.000 1.237 124 P CA -0.167 62.473 63.100 -0.768 0.000 0.793 124 P CB 1.020 31.950 31.700 -1.284 0.000 0.977 125 E N 0.277 120.422 120.200 -0.092 0.000 2.274 125 E HA -0.122 4.224 4.350 -0.006 0.000 0.194 125 E C 0.696 177.383 176.600 0.145 0.000 0.996 125 E CA 1.094 57.535 56.400 0.068 0.000 0.840 125 E CB -0.407 29.331 29.700 0.063 0.000 0.772 125 E HN 0.545 nan 8.360 nan 0.000 0.491 126 D N -0.424 120.057 120.400 0.134 0.000 2.561 126 D HA -0.076 4.561 4.640 -0.006 0.000 0.232 126 D C -0.081 176.411 176.300 0.319 0.000 1.198 126 D CA -0.270 53.841 54.000 0.186 0.000 0.826 126 D CB -0.565 40.246 40.800 0.017 0.000 0.992 126 D HN 0.100 nan 8.370 nan 0.000 0.490 127 H N 0.474 119.722 119.070 0.297 0.000 2.722 127 H HA 0.007 4.560 4.556 -0.006 0.000 0.328 127 H C 0.594 176.068 175.328 0.244 0.000 1.067 127 H CA -0.331 55.809 56.048 0.154 0.000 1.447 127 H CB 0.601 30.473 29.762 0.183 0.000 1.469 127 H HN 0.034 nan 8.280 nan 0.000 0.544 128 F N 4.708 124.617 119.950 -0.068 0.000 2.063 128 F HA -0.278 4.246 4.527 -0.005 0.000 0.297 128 F C 2.148 177.980 175.800 0.053 0.000 1.099 128 F CA 2.621 60.553 58.000 -0.115 0.000 1.220 128 F CB -0.590 38.051 39.000 -0.598 0.000 0.972 128 F HN 0.679 nan 8.300 nan 0.000 0.487 129 G N -1.345 107.704 108.800 0.415 0.000 2.394 129 G HA2 -0.187 3.769 3.960 -0.006 0.000 0.215 129 G HA3 -0.187 3.769 3.960 -0.006 0.000 0.215 129 G C 1.743 176.728 174.900 0.141 0.000 1.165 129 G CA 0.816 46.096 45.100 0.301 0.000 0.784 129 G HN 0.450 nan 8.290 nan 0.000 0.535 130 S N 0.699 116.523 115.700 0.206 0.000 2.365 130 S HA -0.108 4.358 4.470 -0.006 0.000 0.225 130 S C 2.285 176.883 174.600 -0.003 0.000 1.039 130 S CA 1.101 59.337 58.200 0.060 0.000 1.033 130 S CB -0.336 62.953 63.200 0.148 0.000 0.887 130 S HN 0.304 nan 8.310 nan 0.000 0.447 131 L N 0.667 121.898 121.223 0.013 0.000 2.046 131 L HA -0.099 4.238 4.340 -0.006 0.000 0.208 131 L C 2.298 179.059 176.870 -0.181 0.000 1.077 131 L CA 1.065 55.858 54.840 -0.079 0.000 0.747 131 L CB -0.455 41.590 42.059 -0.023 0.000 0.896 131 L HN 0.288 nan 8.230 nan 0.000 0.432 132 L N -0.862 120.220 121.223 -0.235 0.000 2.072 132 L HA -0.204 4.132 4.340 -0.006 0.000 0.205 132 L C 2.445 179.239 176.870 -0.128 0.000 1.079 132 L CA 0.989 55.704 54.840 -0.209 0.000 0.752 132 L CB -0.303 41.602 42.059 -0.256 0.000 0.906 132 L HN 0.238 nan 8.230 nan 0.000 0.436 133 L N -1.011 120.160 121.223 -0.086 0.000 2.046 133 L HA -0.257 4.079 4.340 -0.006 0.000 0.208 133 L C 2.626 179.361 176.870 -0.225 0.000 1.077 133 L CA 1.358 56.176 54.840 -0.037 0.000 0.747 133 L CB -0.381 41.734 42.059 0.092 0.000 0.896 133 L HN 0.341 nan 8.230 nan 0.000 0.432 134 M N -0.423 118.825 119.600 -0.586 0.000 2.175 134 M HA -0.178 4.299 4.480 -0.006 0.000 0.264 134 M C 2.318 178.460 176.300 -0.265 0.000 1.063 134 M CA 1.818 56.529 55.300 -0.981 0.000 1.119 134 M CB -0.062 31.910 32.600 -1.048 0.000 1.377 134 M HN 0.270 nan 8.290 nan 0.000 0.415 135 A N 0.233 122.967 122.820 -0.142 0.000 1.933 135 A HA -0.038 4.279 4.320 -0.006 0.000 0.218 135 A C 2.271 179.919 177.584 0.106 0.000 1.175 135 A CA 1.761 53.798 52.037 0.000 0.000 0.628 135 A CB -1.043 17.969 19.000 0.020 0.000 0.814 135 A HN 0.640 nan 8.150 nan 0.000 0.444 136 A N -1.580 121.268 122.820 0.047 0.000 1.898 136 A HA -0.148 4.168 4.320 -0.006 0.000 0.216 136 A C 2.006 179.667 177.584 0.128 0.000 1.181 136 A CA 1.485 53.563 52.037 0.068 0.000 0.620 136 A CB -0.881 18.119 19.000 0.000 0.000 0.819 136 A HN 0.844 nan 8.150 nan 0.000 0.442 137 W N 0.524 121.779 121.300 -0.075 0.000 2.381 137 W HA -0.106 4.551 4.660 -0.006 0.000 0.301 137 W C 1.735 178.228 176.519 -0.044 0.000 1.205 137 W CA 1.765 59.093 57.345 -0.028 0.000 1.285 137 W CB -0.205 29.258 29.460 0.004 0.000 1.133 137 W HN 0.249 nan 8.180 nan 0.000 0.521 138 L N 0.423 121.731 121.223 0.140 0.000 2.046 138 L HA -0.185 4.152 4.340 -0.006 0.000 0.208 138 L C 2.775 179.555 176.870 -0.150 0.000 1.077 138 L CA 1.404 56.221 54.840 -0.039 0.000 0.747 138 L CB -1.379 40.705 42.059 0.041 0.000 0.896 138 L HN 0.084 nan 8.230 nan 0.000 0.432 139 A N 0.123 122.884 122.820 -0.097 0.000 1.883 139 A HA -0.268 4.049 4.320 -0.006 0.000 0.217 139 A C 2.147 179.645 177.584 -0.143 0.000 1.186 139 A CA 2.000 53.952 52.037 -0.143 0.000 0.624 139 A CB -0.579 18.414 19.000 -0.011 0.000 0.822 139 A HN 0.463 nan 8.150 nan 0.000 0.444 140 E N -0.143 119.985 120.200 -0.120 0.000 2.209 140 E HA -0.160 4.186 4.350 -0.006 0.000 0.196 140 E C 0.898 177.367 176.600 -0.218 0.000 0.993 140 E CA 1.105 57.418 56.400 -0.145 0.000 0.819 140 E CB -0.144 29.476 29.700 -0.134 0.000 0.745 140 E HN 0.548 nan 8.360 nan 0.000 0.477 141 N N -0.414 118.101 118.700 -0.309 0.000 2.383 141 N HA 0.044 4.780 4.740 -0.006 0.000 0.192 141 N C 0.592 175.956 175.510 -0.243 0.000 1.141 141 N CA 0.829 53.677 53.050 -0.336 0.000 0.851 141 N CB 0.969 39.143 38.487 -0.522 0.000 0.976 141 N HN 0.223 nan 8.380 nan 0.000 0.465 142 G N 1.068 109.740 108.800 -0.213 0.000 2.176 142 G HA2 -0.335 3.622 3.960 -0.006 0.000 0.252 142 G HA3 -0.335 3.622 3.960 -0.006 0.000 0.252 142 G C 0.074 174.846 174.900 -0.213 0.000 1.024 142 G CA -0.231 44.752 45.100 -0.194 0.000 0.755 142 G HN 0.357 nan 8.290 nan 0.000 0.507 143 R N 0.354 120.716 120.500 -0.230 0.000 3.436 143 R HA 0.199 4.535 4.340 -0.006 0.000 0.247 143 R C 1.981 178.114 176.300 -0.277 0.000 1.434 143 R CA 0.281 56.252 56.100 -0.215 0.000 1.543 143 R CB 0.106 30.304 30.300 -0.170 0.000 1.289 143 R HN 0.791 nan 8.270 nan 0.000 0.664 144 Q N -0.484 119.087 119.800 -0.382 0.000 2.046 144 Q HA -0.095 4.241 4.340 -0.006 0.000 0.200 144 Q C 0.918 176.546 176.000 -0.619 0.000 0.975 144 Q CA 1.607 57.008 55.803 -0.670 0.000 0.836 144 Q CB -0.266 27.931 28.738 -0.902 0.000 0.896 144 Q HN 0.130 nan 8.270 nan 0.000 0.428 145 T N 1.376 115.693 114.554 -0.394 0.000 2.684 145 T HA -0.170 4.177 4.350 -0.006 0.000 0.267 145 T C 1.420 176.029 174.700 -0.151 0.000 1.036 145 T CA 1.824 63.779 62.100 -0.242 0.000 1.148 145 T CB -0.204 68.582 68.868 -0.137 0.000 0.863 145 T HN 0.357 nan 8.240 nan 0.000 0.436 146 E N 0.291 120.445 120.200 -0.076 0.000 2.072 146 E HA -0.062 4.285 4.350 -0.006 0.000 0.191 146 E C 2.375 179.049 176.600 0.124 0.000 0.985 146 E CA 0.665 57.149 56.400 0.139 0.000 0.801 146 E CB -0.873 28.856 29.700 0.049 0.000 0.750 146 E HN 0.500 nan 8.360 nan 0.000 0.452 147 C N 0.983 120.230 119.300 -0.089 0.000 2.413 147 C HA -0.181 4.276 4.460 -0.006 0.000 0.276 147 C C 2.633 177.497 174.990 -0.211 0.000 1.236 147 C CA 1.549 60.466 59.018 -0.168 0.000 1.735 147 C CB -0.752 26.779 27.740 -0.347 0.000 2.031 147 C HN 0.560 nan 8.230 nan 0.000 0.474 148 E N 0.009 120.071 120.200 -0.229 0.000 2.150 148 E HA -0.190 4.157 4.350 -0.006 0.000 0.193 148 E C 2.035 178.445 176.600 -0.316 0.000 0.985 148 E CA 1.405 57.725 56.400 -0.134 0.000 0.814 148 E CB -0.156 29.545 29.700 0.002 0.000 0.752 148 E HN 0.735 nan 8.360 nan 0.000 0.466 149 E N 0.530 120.477 120.200 -0.421 0.000 2.072 149 E HA -0.145 4.202 4.350 -0.006 0.000 0.190 149 E C 2.224 178.360 176.600 -0.773 0.000 0.982 149 E CA 0.797 56.660 56.400 -0.895 0.000 0.803 149 E CB -0.125 29.128 29.700 -0.744 0.000 0.755 149 E HN 0.305 nan 8.360 nan 0.000 0.453 150 L N 1.057 121.963 121.223 -0.529 0.000 1.997 150 L HA -0.271 4.065 4.340 -0.006 0.000 0.216 150 L C 2.219 178.866 176.870 -0.373 0.000 1.074 150 L CA 1.466 56.032 54.840 -0.456 0.000 0.763 150 L CB -0.164 41.796 42.059 -0.165 0.000 0.890 150 L HN 0.169 nan 8.230 nan 0.000 0.434 151 L N -0.543 120.427 121.223 -0.423 0.000 2.017 151 L HA -0.183 4.154 4.340 -0.006 0.000 0.208 151 L C 2.817 179.315 176.870 -0.620 0.000 1.073 151 L CA 1.236 55.645 54.840 -0.718 0.000 0.745 151 L CB -0.812 40.832 42.059 -0.691 0.000 0.894 151 L HN 0.381 nan 8.230 nan 0.000 0.432 152 A N -0.985 121.631 122.820 -0.339 0.000 1.930 152 A HA -0.182 4.135 4.320 -0.006 0.000 0.217 152 A C 1.856 179.470 177.584 0.050 0.000 1.175 152 A CA 1.293 53.277 52.037 -0.087 0.000 0.627 152 A CB -0.524 18.339 19.000 -0.228 0.000 0.815 152 A HN 0.525 nan 8.150 nan 0.000 0.443 153 W N -1.998 119.097 121.300 -0.343 0.000 2.808 153 W HA 0.249 4.905 4.660 -0.006 0.000 0.266 153 W C 1.520 177.639 176.519 -0.666 0.000 1.247 153 W CA 0.593 57.596 57.345 -0.568 0.000 1.440 153 W CB -0.398 28.519 29.460 -0.905 0.000 1.040 153 W HN 0.465 nan 8.180 nan 0.000 0.606 154 H N -1.773 117.319 119.070 0.035 0.000 3.170 154 H HA 0.208 4.761 4.556 -0.006 0.000 0.264 154 H C 1.347 176.818 175.328 0.238 0.000 1.113 154 H CA 0.330 56.429 56.048 0.084 0.000 1.194 154 H CB 0.686 30.393 29.762 -0.090 0.000 1.553 154 H HN 0.072 nan 8.280 nan 0.000 0.538 155 L N -0.947 120.323 121.223 0.080 0.000 2.738 155 L HA 0.166 4.502 4.340 -0.006 0.000 0.175 155 L C 1.270 177.992 176.870 -0.246 0.000 1.125 155 L CA 0.636 55.368 54.840 -0.180 0.000 0.857 155 L CB -0.579 41.256 42.059 -0.374 0.000 1.300 155 L HN -0.184 nan 8.230 nan 0.000 0.499 156 F N 1.189 121.081 119.950 -0.097 0.000 2.307 156 F HA 0.016 4.539 4.527 -0.006 0.000 0.301 156 F C -0.635 175.153 175.800 -0.020 0.000 1.076 156 F CA 0.361 58.316 58.000 -0.075 0.000 1.383 156 F CB -2.267 36.728 39.000 -0.008 0.000 1.055 156 F HN 0.219 nan 8.300 nan 0.000 0.526 157 P HA -0.120 nan 4.420 nan 0.000 0.223 157 P C 1.418 178.902 177.300 0.306 0.000 1.151 157 P CA 1.391 64.643 63.100 0.254 0.000 0.787 157 P CB -0.207 31.656 31.700 0.271 0.000 0.788 158 W N -1.730 119.658 121.300 0.147 0.000 2.873 158 W HA 0.271 4.927 4.660 -0.006 0.000 0.282 158 W C 1.353 177.876 176.519 0.007 0.000 1.118 158 W CA 0.690 58.090 57.345 0.092 0.000 1.480 158 W CB -1.340 28.224 29.460 0.172 0.000 0.954 158 W HN -0.042 nan 8.180 nan 0.000 0.591 159 S N 1.315 116.736 115.700 -0.465 0.000 2.399 159 S HA -0.193 4.273 4.470 -0.006 0.000 0.231 159 S C 1.577 176.084 174.600 -0.156 0.000 1.022 159 S CA 2.113 60.063 58.200 -0.416 0.000 0.983 159 S CB -1.119 61.950 63.200 -0.218 0.000 0.803 159 S HN 0.152 nan 8.310 nan 0.000 0.480 160 T N 2.051 116.539 114.554 -0.109 0.000 2.737 160 T HA 0.004 4.351 4.350 -0.006 0.000 0.265 160 T C 1.931 176.529 174.700 -0.171 0.000 1.038 160 T CA 1.524 63.550 62.100 -0.123 0.000 1.144 160 T CB -0.354 68.459 68.868 -0.092 0.000 0.866 160 T HN 0.429 nan 8.240 nan 0.000 0.434 161 R N 1.208 121.611 120.500 -0.162 0.000 2.083 161 R HA -0.064 4.273 4.340 -0.006 0.000 0.237 161 R C 1.990 177.980 176.300 -0.516 0.000 1.137 161 R CA 1.538 57.499 56.100 -0.233 0.000 0.951 161 R CB -1.274 28.953 30.300 -0.122 0.000 0.851 161 R HN 0.458 nan 8.270 nan 0.000 0.434 162 F N 0.382 119.816 119.950 -0.861 0.000 2.102 162 F HA -0.089 4.434 4.527 -0.006 0.000 0.298 162 F C 1.680 177.216 175.800 -0.440 0.000 1.105 162 F CA 1.587 58.992 58.000 -0.992 0.000 1.239 162 F CB -0.477 38.072 39.000 -0.752 0.000 0.991 162 F HN 0.059 nan 8.300 nan 0.000 0.474 163 L N 0.126 120.855 121.223 -0.824 0.000 2.046 163 L HA -0.204 4.132 4.340 -0.006 0.000 0.208 163 L C 2.284 178.960 176.870 -0.324 0.000 1.077 163 L CA 1.436 55.878 54.840 -0.664 0.000 0.747 163 L CB -0.892 40.934 42.059 -0.389 0.000 0.896 163 L HN 0.099 nan 8.230 nan 0.000 0.432 164 D N -0.223 120.024 120.400 -0.254 0.000 2.106 164 D HA -0.185 4.451 4.640 -0.006 0.000 0.191 164 D C 2.242 178.469 176.300 -0.122 0.000 0.997 164 D CA 1.356 55.266 54.000 -0.150 0.000 0.834 164 D CB -0.266 40.466 40.800 -0.113 0.000 0.956 164 D HN 0.093 nan 8.370 nan 0.000 0.448 165 V N 0.424 120.261 119.914 -0.128 0.000 2.453 165 V HA -0.168 3.948 4.120 -0.006 0.000 0.247 165 V C 2.085 178.156 176.094 -0.037 0.000 1.048 165 V CA 0.971 63.260 62.300 -0.018 0.000 1.049 165 V CB -0.500 31.410 31.823 0.146 0.000 0.672 165 V HN 0.091 nan 8.190 nan 0.000 0.457 166 F N 0.673 120.445 119.950 -0.297 0.000 2.134 166 F HA -0.161 4.363 4.527 -0.005 0.000 0.299 166 F C 2.069 177.756 175.800 -0.189 0.000 1.097 166 F CA 1.689 59.508 58.000 -0.302 0.000 1.264 166 F CB -0.176 38.470 39.000 -0.591 0.000 1.001 166 F HN 0.048 nan 8.300 nan 0.000 0.479 167 I N 0.253 120.752 120.570 -0.119 0.000 2.226 167 I HA -0.274 3.893 4.170 -0.006 0.000 0.245 167 I C 2.502 178.504 176.117 -0.190 0.000 1.100 167 I CA 1.708 62.916 61.300 -0.153 0.000 1.374 167 I CB -0.553 37.407 38.000 -0.067 0.000 1.057 167 I HN 0.241 nan 8.210 nan 0.000 0.413 168 E N 0.902 121.015 120.200 -0.145 0.000 2.204 168 E HA -0.196 4.151 4.350 -0.006 0.000 0.194 168 E C 1.352 177.873 176.600 -0.131 0.000 0.989 168 E CA 0.946 57.278 56.400 -0.113 0.000 0.824 168 E CB 0.301 29.959 29.700 -0.070 0.000 0.756 168 E HN 0.327 nan 8.360 nan 0.000 0.477 169 K N -1.030 119.255 120.400 -0.192 0.000 2.402 169 K HA 0.225 4.541 4.320 -0.006 0.000 0.204 169 K C 1.434 177.871 176.600 -0.271 0.000 1.056 169 K CA 0.488 56.667 56.287 -0.179 0.000 1.069 169 K CB 1.035 33.461 32.500 -0.123 0.000 0.888 169 K HN 0.025 nan 8.250 nan 0.000 0.546 170 A N 1.734 124.293 122.820 -0.434 0.000 1.865 170 A HA -0.207 4.110 4.320 -0.006 0.000 0.217 170 A C 0.836 178.320 177.584 -0.166 0.000 1.191 170 A CA 1.907 53.650 52.037 -0.491 0.000 0.623 170 A CB -0.340 18.331 19.000 -0.548 0.000 0.826 170 A HN 0.424 nan 8.150 nan 0.000 0.444 171 E N -1.897 118.244 120.200 -0.099 0.000 2.637 171 E HA -0.199 4.148 4.350 -0.006 0.000 0.265 171 E C -0.085 176.575 176.600 0.100 0.000 1.073 171 E CA 1.044 57.435 56.400 -0.014 0.000 0.778 171 E CB -1.627 28.063 29.700 -0.016 0.000 1.362 171 E HN 0.805 nan 8.360 nan 0.000 0.413 172 H N -2.429 116.656 119.070 0.024 0.000 3.042 172 H HA 0.190 4.742 4.556 -0.006 0.000 0.345 172 H C -2.379 173.019 175.328 0.116 0.000 1.052 172 H CA -1.680 54.439 56.048 0.119 0.000 1.311 172 H CB 1.808 31.726 29.762 0.261 0.000 1.810 172 H HN -0.184 nan 8.280 nan 0.000 0.505 173 P HA -0.145 nan 4.420 nan 0.000 0.215 173 P C 1.461 178.773 177.300 0.020 0.000 1.153 173 P CA 0.976 64.011 63.100 -0.108 0.000 0.853 173 P CB -0.040 31.577 31.700 -0.138 0.000 0.788 174 F N -1.252 118.764 119.950 0.110 0.000 2.146 174 F HA -0.168 4.355 4.527 -0.006 0.000 0.298 174 F C 2.095 177.915 175.800 0.032 0.000 1.096 174 F CA 1.513 59.596 58.000 0.140 0.000 1.275 174 F CB -0.673 38.459 39.000 0.221 0.000 1.008 174 F HN -0.158 nan 8.300 nan 0.000 0.480 175 Y N -0.579 119.981 120.300 0.433 0.000 2.420 175 Y HA 0.007 4.553 4.550 -0.006 0.000 0.292 175 Y C 2.648 178.594 175.900 0.076 0.000 1.119 175 Y CA 0.777 59.042 58.100 0.276 0.000 1.229 175 Y CB -0.346 38.363 38.460 0.415 0.000 1.026 175 Y HN -0.091 nan 8.280 nan 0.000 0.554 176 R N 0.681 121.229 120.500 0.079 0.000 2.073 176 R HA -0.170 4.167 4.340 -0.006 0.000 0.234 176 R C 2.315 178.518 176.300 -0.162 0.000 1.134 176 R CA 1.284 57.342 56.100 -0.072 0.000 0.952 176 R CB -0.455 29.781 30.300 -0.107 0.000 0.850 176 R HN 0.337 nan 8.270 nan 0.000 0.433 177 A N 1.285 123.884 122.820 -0.370 0.000 1.908 177 A HA -0.192 4.124 4.320 -0.006 0.000 0.218 177 A C 2.094 179.262 177.584 -0.693 0.000 1.181 177 A CA 1.318 52.891 52.037 -0.774 0.000 0.627 177 A CB -0.588 17.517 19.000 -1.492 0.000 0.818 177 A HN 0.375 nan 8.150 nan 0.000 0.445 178 L N 0.055 121.046 121.223 -0.386 0.000 2.017 178 L HA -0.015 4.322 4.340 -0.006 0.000 0.208 178 L C 2.417 179.394 176.870 0.178 0.000 1.073 178 L CA 2.374 57.209 54.840 -0.009 0.000 0.745 178 L CB -1.099 40.927 42.059 -0.054 0.000 0.894 178 L HN 0.298 nan 8.230 nan 0.000 0.432 179 G N -1.112 107.860 108.800 0.285 0.000 2.446 179 G HA2 -0.372 3.584 3.960 -0.006 0.000 0.217 179 G HA3 -0.372 3.584 3.960 -0.006 0.000 0.217 179 G C 1.484 176.466 174.900 0.137 0.000 1.168 179 G CA 0.987 46.312 45.100 0.376 0.000 0.771 179 G HN 0.472 nan 8.290 nan 0.000 0.551 180 E N 0.162 120.368 120.200 0.010 0.000 2.077 180 E HA -0.094 4.252 4.350 -0.006 0.000 0.193 180 E C 2.340 178.918 176.600 -0.036 0.000 0.989 180 E CA 0.750 57.121 56.400 -0.049 0.000 0.800 180 E CB -0.562 29.069 29.700 -0.114 0.000 0.746 180 E HN 0.266 nan 8.360 nan 0.000 0.452 181 L N 0.271 121.461 121.223 -0.054 0.000 2.043 181 L HA -0.125 4.211 4.340 -0.006 0.000 0.212 181 L C 2.184 179.092 176.870 0.064 0.000 1.075 181 L CA 2.374 57.192 54.840 -0.037 0.000 0.752 181 L CB -0.954 41.032 42.059 -0.122 0.000 0.891 181 L HN 0.208 nan 8.230 nan 0.000 0.432 182 A N -0.688 122.214 122.820 0.137 0.000 1.898 182 A HA -0.210 4.106 4.320 -0.006 0.000 0.216 182 A C 2.519 180.142 177.584 0.065 0.000 1.181 182 A CA 1.628 53.778 52.037 0.188 0.000 0.620 182 A CB -0.578 18.611 19.000 0.315 0.000 0.819 182 A HN 0.493 nan 8.150 nan 0.000 0.442 183 R N -0.413 120.098 120.500 0.019 0.000 2.066 183 R HA -0.013 4.324 4.340 -0.006 0.000 0.232 183 R C 1.983 178.238 176.300 -0.076 0.000 1.131 183 R CA 1.409 57.483 56.100 -0.042 0.000 0.955 183 R CB -0.407 29.858 30.300 -0.059 0.000 0.851 183 R HN 0.502 nan 8.270 nan 0.000 0.432 184 L N -0.304 120.887 121.223 -0.054 0.000 2.083 184 L HA -0.181 4.155 4.340 -0.006 0.000 0.209 184 L C 2.302 179.105 176.870 -0.112 0.000 1.083 184 L CA 1.661 56.465 54.840 -0.061 0.000 0.752 184 L CB -0.435 41.616 42.059 -0.013 0.000 0.899 184 L HN 0.309 nan 8.230 nan 0.000 0.433 185 T N -0.369 114.101 114.554 -0.139 0.000 2.770 185 T HA -0.078 4.269 4.350 -0.006 0.000 0.258 185 T C 1.842 176.084 174.700 -0.763 0.000 1.039 185 T CA 0.855 62.715 62.100 -0.401 0.000 1.143 185 T CB -0.137 68.540 68.868 -0.319 0.000 0.866 185 T HN 0.013 nan 8.240 nan 0.000 0.428 186 L N 1.484 122.435 121.223 -0.452 0.000 2.083 186 L HA 0.037 4.373 4.340 -0.006 0.000 0.209 186 L C 2.828 179.520 176.870 -0.296 0.000 1.083 186 L CA 1.489 56.235 54.840 -0.157 0.000 0.752 186 L CB -1.222 40.925 42.059 0.147 0.000 0.899 186 L HN 0.234 nan 8.230 nan 0.000 0.433 187 A N -0.813 121.836 122.820 -0.285 0.000 1.908 187 A HA -0.322 3.994 4.320 -0.006 0.000 0.218 187 A C 2.299 179.747 177.584 -0.228 0.000 1.181 187 A CA 2.020 53.891 52.037 -0.277 0.000 0.627 187 A CB -0.634 18.256 19.000 -0.184 0.000 0.818 187 A HN 0.482 nan 8.150 nan 0.000 0.445 188 Q N -1.094 118.588 119.800 -0.197 0.000 2.050 188 Q HA -0.187 4.150 4.340 -0.006 0.000 0.202 188 Q C 1.808 177.791 176.000 -0.028 0.000 0.980 188 Q CA 2.112 57.842 55.803 -0.121 0.000 0.840 188 Q CB -0.427 28.235 28.738 -0.126 0.000 0.898 188 Q HN 0.716 nan 8.270 nan 0.000 0.424 189 W N 1.124 122.384 121.300 -0.067 0.000 2.338 189 W HA -0.138 4.518 4.660 -0.006 0.000 0.304 189 W C 2.259 178.612 176.519 -0.277 0.000 1.212 189 W CA 1.247 58.533 57.345 -0.098 0.000 1.264 189 W CB -1.236 28.418 29.460 0.323 0.000 1.142 189 W HN 0.459 nan 8.180 nan 0.000 0.512 190 Q N 0.516 120.217 119.800 -0.165 0.000 2.096 190 Q HA -0.207 4.129 4.340 -0.006 0.000 0.204 190 Q C 2.295 178.173 176.000 -0.202 0.000 0.982 190 Q CA 2.772 58.364 55.803 -0.353 0.000 0.850 190 Q CB -0.294 28.030 28.738 -0.690 0.000 0.901 190 Q HN 0.239 nan 8.270 nan 0.000 0.422 191 S N -0.887 114.701 115.700 -0.186 0.000 2.515 191 S HA -0.105 4.362 4.470 -0.006 0.000 0.231 191 S C 1.406 175.903 174.600 -0.171 0.000 0.987 191 S CA 0.794 58.907 58.200 -0.145 0.000 0.936 191 S CB 0.062 63.195 63.200 -0.112 0.000 0.766 191 S HN 0.429 nan 8.310 nan 0.000 0.528 192 Q N 0.094 119.719 119.800 -0.293 0.000 2.384 192 Q HA 0.368 4.704 4.340 -0.006 0.000 0.207 192 Q C -0.163 175.561 176.000 -0.461 0.000 0.904 192 Q CA -0.213 55.339 55.803 -0.417 0.000 0.933 192 Q CB 0.144 28.508 28.738 -0.624 0.000 1.077 192 Q HN 0.536 nan 8.270 nan 0.000 0.522 193 L N 1.330 122.338 121.223 -0.358 0.000 2.490 193 L HA -0.052 4.285 4.340 -0.006 0.000 0.274 193 L C 1.113 177.963 176.870 -0.034 0.000 1.201 193 L CA 0.026 54.794 54.840 -0.121 0.000 0.869 193 L CB 0.468 42.532 42.059 0.008 0.000 1.123 193 L HN 0.204 nan 8.230 nan 0.000 0.484 194 L N 3.709 124.952 121.223 0.033 0.000 2.492 194 L HA 0.103 4.439 4.340 -0.006 0.000 0.223 194 L C 0.334 177.233 176.870 0.048 0.000 1.132 194 L CA 0.499 55.362 54.840 0.037 0.000 0.850 194 L CB 0.201 42.294 42.059 0.058 0.000 0.966 194 L HN 0.481 nan 8.230 nan 0.000 0.454 195 I N -0.518 120.086 120.570 0.056 0.000 2.530 195 I HA 0.336 4.502 4.170 -0.006 0.000 0.297 195 I C -2.062 174.110 176.117 0.093 0.000 1.011 195 I CA -2.261 59.084 61.300 0.075 0.000 1.107 195 I CB 1.503 39.525 38.000 0.038 0.000 1.285 195 I HN -0.213 nan 8.210 nan 0.000 0.436 196 P HA 0.114 nan 4.420 nan 0.000 0.269 196 P C -0.773 176.632 177.300 0.175 0.000 1.209 196 P CA -0.250 62.925 63.100 0.125 0.000 0.776 196 P CB 0.313 32.085 31.700 0.119 0.000 0.876 197 V N 1.717 121.724 119.914 0.155 0.000 2.715 197 V HA 0.264 4.381 4.120 -0.006 0.000 0.299 197 V C 0.881 177.085 176.094 0.184 0.000 1.054 197 V CA -0.357 62.061 62.300 0.197 0.000 1.077 197 V CB 0.404 32.333 31.823 0.178 0.000 0.972 197 V HN 0.733 nan 8.190 nan 0.000 0.484 198 A N 4.737 127.684 122.820 0.212 0.000 2.477 198 A HA 0.437 4.754 4.320 -0.006 0.000 0.246 198 A C -0.136 177.503 177.584 0.092 0.000 1.078 198 A CA -0.208 51.901 52.037 0.120 0.000 0.770 198 A CB 0.211 19.241 19.000 0.049 0.000 1.011 198 A HN 0.692 nan 8.150 nan 0.000 0.494 199 V N 4.741 124.690 119.914 0.057 0.000 2.353 199 V HA 0.245 4.361 4.120 -0.006 0.000 0.264 199 V C 0.220 176.343 176.094 0.049 0.000 1.049 199 V CA 0.160 62.491 62.300 0.051 0.000 0.896 199 V CB -0.006 31.839 31.823 0.036 0.000 1.025 199 V HN 0.844 nan 8.190 nan 0.000 0.475 200 K N 5.355 125.794 120.400 0.066 0.000 2.427 200 K HA 0.563 4.879 4.320 -0.006 0.000 0.252 200 K C -2.712 173.908 176.600 0.033 0.000 0.931 200 K CA -1.757 54.574 56.287 0.074 0.000 0.793 200 K CB 2.345 34.921 32.500 0.126 0.000 1.211 200 K HN 0.327 nan 8.250 nan 0.000 0.426 201 P HA 0.127 nan 4.420 nan 0.000 0.269 201 P C -0.872 176.247 177.300 -0.302 0.000 1.215 201 P CA -0.220 62.747 63.100 -0.222 0.000 0.780 201 P CB 0.502 31.981 31.700 -0.369 0.000 0.898 202 L N 1.729 122.740 121.223 -0.353 0.000 2.317 202 L HA 0.387 4.723 4.340 -0.006 0.000 0.281 202 L C 0.301 176.942 176.870 -0.382 0.000 1.024 202 L CA -0.320 54.429 54.840 -0.152 0.000 0.810 202 L CB 0.963 43.063 42.059 0.067 0.000 1.240 202 L HN 0.352 nan 8.230 nan 0.000 0.427 203 F N 1.164 121.219 119.950 0.174 0.000 2.688 203 F HA 0.389 4.912 4.527 -0.006 0.000 0.310 203 F C 0.739 176.585 175.800 0.077 0.000 1.098 203 F CA -0.235 57.824 58.000 0.097 0.000 1.228 203 F CB 0.417 39.446 39.000 0.049 0.000 1.042 203 F HN 0.361 nan 8.300 nan 0.000 0.557 204 R N 0.000 120.664 120.500 0.273 0.000 2.786 204 R HA 0.000 4.337 4.340 -0.006 0.000 0.208 204 R CA 0.000 56.217 56.100 0.194 0.000 0.921 204 R CB 0.000 30.207 30.300 -0.155 0.000 0.687 204 R HN 0.000 nan 8.270 nan 0.000 0.535