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 2bc4_1_B DATA FIRST_RESID 3 DATA SEQUENCE FVAHVESTcL LDDAGTPKDF TYcISFNKDL LTcWDPEENK MAPCEFGVLN DATA SEQUENCE SLANVLSQHL NQKDTLMQRL RNGLQNcATH TQPFWGSLTN RTRPPSVQVA DATA SEQUENCE KTTPFNTREP VMLAcYVWGF YPAEVTITWR KNGKLVMPHS SAHKTAQPNG DATA SEQUENCE DWTYQTLSHL ALTPSYGDTY TcVVEHIGAP EPILRDWTPG L 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 3 F HA 0.000 nan 4.527 nan 0.000 0.279 3 F C 0.000 175.627 175.800 -0.288 0.000 0.967 3 F CA 0.000 57.858 58.000 -0.237 0.000 1.383 3 F CB 0.000 38.790 39.000 -0.350 0.000 1.145 4 V N 1.227 121.048 119.914 -0.155 0.000 2.735 4 V HA 0.953 5.073 4.120 -0.001 0.000 0.310 4 V C -0.682 175.204 176.094 -0.346 0.000 1.061 4 V CA -0.736 61.441 62.300 -0.205 0.000 0.913 4 V CB 1.689 33.436 31.823 -0.127 0.000 1.005 4 V HN 1.018 nan 8.190 nan 0.000 0.428 5 A N 2.810 125.476 122.820 -0.258 0.000 2.454 5 A HA 0.936 5.256 4.320 -0.001 0.000 0.302 5 A C -1.362 176.139 177.584 -0.138 0.000 1.079 5 A CA -0.510 51.459 52.037 -0.113 0.000 0.731 5 A CB 1.432 20.473 19.000 0.067 0.000 1.299 5 A HN 0.966 nan 8.150 nan 0.000 0.413 6 H N -0.948 118.102 119.070 -0.034 0.000 2.690 6 H HA 0.640 5.196 4.556 -0.000 0.000 0.368 6 H C -1.066 174.214 175.328 -0.079 0.000 1.150 6 H CA -0.550 55.466 56.048 -0.052 0.000 1.174 6 H CB 2.143 31.866 29.762 -0.065 0.000 1.684 6 H HN 0.317 nan 8.280 nan 0.000 0.538 7 V N 2.284 122.208 119.914 0.017 0.000 2.465 7 V HA 0.156 4.276 4.120 -0.001 0.000 0.263 7 V C -0.389 175.616 176.094 -0.148 0.000 0.981 7 V CA -0.558 61.660 62.300 -0.137 0.000 0.838 7 V CB 0.879 32.655 31.823 -0.078 0.000 1.068 7 V HN 0.733 nan 8.190 nan 0.000 0.458 8 E N 2.008 122.098 120.200 -0.184 0.000 2.175 8 E HA 0.646 4.996 4.350 -0.001 0.000 0.278 8 E C -0.599 175.901 176.600 -0.166 0.000 0.969 8 E CA -0.214 56.117 56.400 -0.115 0.000 0.796 8 E CB 1.403 31.070 29.700 -0.056 0.000 1.104 8 E HN 0.562 nan 8.360 nan 0.000 0.395 9 S N 2.155 117.824 115.700 -0.050 0.000 2.503 9 S HA 0.545 5.015 4.470 -0.001 0.000 0.301 9 S C -0.725 173.868 174.600 -0.011 0.000 1.087 9 S CA -0.811 57.379 58.200 -0.016 0.000 1.042 9 S CB 1.746 65.034 63.200 0.145 0.000 1.043 9 S HN 0.644 nan 8.310 nan 0.000 0.489 10 T N -1.168 113.345 114.554 -0.068 0.000 2.912 10 T HA 0.695 5.045 4.350 -0.001 0.000 0.299 10 T C -0.870 173.870 174.700 0.067 0.000 1.052 10 T CA -0.638 61.470 62.100 0.013 0.000 0.996 10 T CB 0.629 69.495 68.868 -0.003 0.000 1.070 10 T HN 0.574 nan 8.240 nan 0.000 0.465 11 c N 3.173 121.850 118.600 0.128 0.000 2.441 11 c HA 0.669 5.239 4.570 -0.001 0.000 0.318 11 c C -0.302 173.849 174.090 0.102 0.000 1.222 11 c CA -0.928 55.485 56.329 0.140 0.000 1.474 11 c CB 0.690 43.248 42.510 0.079 0.000 2.125 11 c HN 0.935 nan 8.230 nan 0.000 0.479 12 L N 4.165 125.444 121.223 0.093 0.000 2.298 12 L HA 0.669 5.009 4.340 -0.001 0.000 0.284 12 L C -1.134 175.771 176.870 0.058 0.000 1.013 12 L CA -0.188 54.716 54.840 0.108 0.000 0.824 12 L CB 0.908 43.030 42.059 0.106 0.000 1.221 12 L HN 0.598 nan 8.230 nan 0.000 0.418 13 L N 2.665 123.941 121.223 0.089 0.000 2.350 13 L HA 0.508 4.847 4.340 -0.001 0.000 0.260 13 L C -0.429 176.619 176.870 0.296 0.000 1.015 13 L CA -0.692 54.165 54.840 0.029 0.000 0.821 13 L CB 1.959 43.742 42.059 -0.460 0.000 1.370 13 L HN 0.494 nan 8.230 nan 0.000 0.416 14 D N -1.831 118.715 120.400 0.244 0.000 2.506 14 D HA 0.157 4.797 4.640 -0.001 0.000 0.272 14 D C 0.277 176.816 176.300 0.398 0.000 1.214 14 D CA -0.481 53.680 54.000 0.269 0.000 1.067 14 D CB 0.506 41.397 40.800 0.153 0.000 1.117 14 D HN 0.448 nan 8.370 nan 0.000 0.578 15 D N -0.560 119.989 120.400 0.248 0.000 2.228 15 D HA -0.164 4.476 4.640 -0.001 0.000 0.203 15 D C 1.724 178.168 176.300 0.239 0.000 0.988 15 D CA 1.740 55.858 54.000 0.197 0.000 0.864 15 D CB -0.327 40.533 40.800 0.100 0.000 0.928 15 D HN 0.538 nan 8.370 nan 0.000 0.469 16 A N -0.363 122.585 122.820 0.214 0.000 2.123 16 A HA 0.375 4.694 4.320 -0.001 0.000 0.214 16 A C 1.845 179.549 177.584 0.199 0.000 1.152 16 A CA 1.269 53.409 52.037 0.172 0.000 0.728 16 A CB 0.088 19.149 19.000 0.101 0.000 0.814 16 A HN 0.281 nan 8.150 nan 0.000 0.464 17 G N -1.731 107.215 108.800 0.244 0.000 2.148 17 G HA2 -0.177 3.783 3.960 -0.001 0.000 0.203 17 G HA3 -0.177 3.783 3.960 -0.001 0.000 0.203 17 G C 0.232 175.072 174.900 -0.099 0.000 0.993 17 G CA 0.179 45.287 45.100 0.013 0.000 0.661 17 G HN 0.541 nan 8.290 nan 0.000 0.518 18 T N 4.094 118.639 114.554 -0.014 0.000 2.737 18 T HA 0.482 4.832 4.350 -0.001 0.000 0.296 18 T C -1.948 172.721 174.700 -0.051 0.000 0.922 18 T CA -0.497 61.586 62.100 -0.028 0.000 1.079 18 T CB 1.792 70.668 68.868 0.014 0.000 0.892 18 T HN 0.235 nan 8.240 nan 0.000 0.514 19 P HA 0.189 nan 4.420 nan 0.000 0.271 19 P C 0.253 177.549 177.300 -0.006 0.000 1.233 19 P CA -0.361 62.697 63.100 -0.069 0.000 0.764 19 P CB 1.006 32.653 31.700 -0.087 0.000 0.825 20 K N 1.374 121.788 120.400 0.023 0.000 2.335 20 K HA 0.168 4.487 4.320 -0.001 0.000 0.195 20 K C 0.399 177.044 176.600 0.075 0.000 1.058 20 K CA 0.589 56.906 56.287 0.050 0.000 0.988 20 K CB 0.417 32.953 32.500 0.060 0.000 0.880 20 K HN 0.490 nan 8.250 nan 0.000 0.513 21 D N -1.438 119.021 120.400 0.099 0.000 2.639 21 D HA 0.436 5.075 4.640 -0.001 0.000 0.271 21 D C -1.911 174.533 176.300 0.239 0.000 1.254 21 D CA -0.644 53.444 54.000 0.147 0.000 0.810 21 D CB 1.407 42.274 40.800 0.112 0.000 1.351 21 D HN -0.149 nan 8.370 nan 0.000 0.427 22 F N 0.793 120.785 119.950 0.069 0.000 2.639 22 F HA 0.541 5.068 4.527 -0.001 0.000 0.320 22 F C -1.579 174.300 175.800 0.131 0.000 1.128 22 F CA -0.191 57.853 58.000 0.073 0.000 1.037 22 F CB 1.447 40.473 39.000 0.043 0.000 1.288 22 F HN 0.354 nan 8.300 nan 0.000 0.463 23 T N 2.256 116.357 114.554 -0.754 0.000 2.906 23 T HA 0.640 4.990 4.350 -0.001 0.000 0.295 23 T C -1.974 172.326 174.700 -0.667 0.000 1.075 23 T CA -0.748 61.026 62.100 -0.543 0.000 1.005 23 T CB 1.989 70.746 68.868 -0.186 0.000 1.136 23 T HN 0.889 nan 8.240 nan 0.000 0.498 24 Y N 0.561 120.610 120.300 -0.419 0.000 2.301 24 Y HA 0.556 5.105 4.550 -0.001 0.000 0.325 24 Y C -1.441 174.425 175.900 -0.057 0.000 1.103 24 Y CA -0.954 57.001 58.100 -0.242 0.000 1.182 24 Y CB 0.806 39.147 38.460 -0.198 0.000 1.139 24 Y HN 1.150 nan 8.280 nan 0.000 0.443 25 c N 6.440 124.838 118.600 -0.337 0.000 2.626 25 c HA 0.695 5.265 4.570 -0.001 0.000 0.310 25 c C -0.698 173.225 174.090 -0.278 0.000 1.191 25 c CA -0.899 55.298 56.329 -0.220 0.000 1.517 25 c CB 1.008 43.442 42.510 -0.127 0.000 2.102 25 c HN 0.679 nan 8.230 nan 0.000 0.479 26 I N 2.226 122.699 120.570 -0.162 0.000 2.377 26 I HA 0.561 4.731 4.170 -0.001 0.000 0.293 26 I C 0.340 176.436 176.117 -0.035 0.000 0.987 26 I CA 0.679 61.921 61.300 -0.097 0.000 1.185 26 I CB 1.640 39.611 38.000 -0.049 0.000 1.341 26 I HN 0.677 nan 8.210 nan 0.000 0.455 27 S N 5.158 120.874 115.700 0.026 0.000 2.599 27 S HA 0.723 5.193 4.470 -0.001 0.000 0.287 27 S C -1.323 173.384 174.600 0.179 0.000 1.105 27 S CA -0.581 57.648 58.200 0.049 0.000 0.899 27 S CB 1.974 65.139 63.200 -0.058 0.000 1.100 27 S HN 0.344 nan 8.310 nan 0.000 0.482 28 F N 2.185 122.118 119.950 -0.028 0.000 2.588 28 F HA 0.476 5.002 4.527 -0.001 0.000 0.314 28 F C 0.127 175.898 175.800 -0.049 0.000 1.134 28 F CA -0.376 57.594 58.000 -0.050 0.000 0.961 28 F CB 1.289 40.204 39.000 -0.141 0.000 1.239 28 F HN 0.697 nan 8.300 nan 0.000 0.448 29 N N 3.975 122.430 118.700 -0.409 0.000 2.735 29 N HA -0.283 4.456 4.740 -0.001 0.000 0.248 29 N C 0.168 175.673 175.510 -0.009 0.000 1.083 29 N CA 1.564 54.533 53.050 -0.134 0.000 0.703 29 N CB -0.714 37.756 38.487 -0.027 0.000 1.005 29 N HN 0.823 nan 8.380 nan 0.000 0.550 30 K N -1.470 118.929 120.400 -0.002 0.000 3.129 30 K HA -0.254 4.066 4.320 -0.001 0.000 0.273 30 K C -1.347 175.234 176.600 -0.033 0.000 1.123 30 K CA 1.274 57.552 56.287 -0.014 0.000 0.800 30 K CB -1.002 31.500 32.500 0.005 0.000 1.238 30 K HN 0.537 nan 8.250 nan 0.000 0.492 31 D N 1.122 121.512 120.400 -0.017 0.000 2.425 31 D HA 0.174 4.813 4.640 -0.001 0.000 0.240 31 D C -0.900 175.378 176.300 -0.036 0.000 1.080 31 D CA -0.634 53.355 54.000 -0.018 0.000 0.836 31 D CB 1.104 41.909 40.800 0.009 0.000 1.125 31 D HN 0.160 nan 8.370 nan 0.000 0.525 32 L N 5.032 126.217 121.223 -0.064 0.000 2.500 32 L HA 0.150 4.489 4.340 -0.001 0.000 0.272 32 L C 0.431 177.252 176.870 -0.082 0.000 1.149 32 L CA 0.439 55.232 54.840 -0.078 0.000 0.897 32 L CB 0.240 42.251 42.059 -0.081 0.000 1.178 32 L HN 0.539 nan 8.230 nan 0.000 0.473 33 L N 2.784 123.961 121.223 -0.075 0.000 2.349 33 L HA 0.275 4.615 4.340 -0.001 0.000 0.200 33 L C 0.728 177.526 176.870 -0.121 0.000 1.064 33 L CA 0.468 55.245 54.840 -0.104 0.000 0.821 33 L CB -0.029 41.985 42.059 -0.075 0.000 1.027 33 L HN 0.686 nan 8.230 nan 0.000 0.476 34 T N -0.860 113.651 114.554 -0.073 0.000 2.982 34 T HA 0.519 4.869 4.350 -0.001 0.000 0.321 34 T C -1.423 173.280 174.700 0.006 0.000 1.229 34 T CA -0.546 61.529 62.100 -0.041 0.000 1.044 34 T CB 1.260 70.119 68.868 -0.014 0.000 1.184 34 T HN 0.069 nan 8.240 nan 0.000 0.477 35 c N 3.400 122.024 118.600 0.041 0.000 2.971 35 c HA 0.680 5.249 4.570 -0.001 0.000 0.310 35 c C -0.393 173.821 174.090 0.207 0.000 1.285 35 c CA -1.168 55.225 56.329 0.106 0.000 1.593 35 c CB 1.617 44.161 42.510 0.057 0.000 2.076 35 c HN 0.939 nan 8.230 nan 0.000 0.472 36 W N 2.454 123.811 121.300 0.095 0.000 2.253 36 W HA 0.296 4.956 4.660 -0.000 0.000 0.322 36 W C -0.854 175.709 176.519 0.074 0.000 1.342 36 W CA 0.733 58.144 57.345 0.110 0.000 1.218 36 W CB 0.588 30.140 29.460 0.153 0.000 1.205 36 W HN 0.695 nan 8.180 nan 0.000 0.551 37 D N 7.833 127.853 120.400 -0.634 0.000 2.464 37 D HA 0.266 4.905 4.640 -0.001 0.000 0.243 37 D C -1.806 173.934 176.300 -0.934 0.000 1.104 37 D CA -2.513 51.154 54.000 -0.556 0.000 0.883 37 D CB 1.798 42.413 40.800 -0.308 0.000 1.050 37 D HN 0.024 nan 8.370 nan 0.000 0.524 38 P HA -0.114 nan 4.420 nan 0.000 0.215 38 P C 0.188 177.346 177.300 -0.237 0.000 1.153 38 P CA 1.059 63.942 63.100 -0.361 0.000 0.853 38 P CB 0.215 31.948 31.700 0.054 0.000 0.788 39 E N -0.891 119.203 120.200 -0.178 0.000 2.322 39 E HA -0.053 4.297 4.350 -0.001 0.000 0.195 39 E C 0.812 177.327 176.600 -0.142 0.000 1.198 39 E CA 0.263 56.595 56.400 -0.113 0.000 1.132 39 E CB -0.198 29.460 29.700 -0.070 0.000 1.213 39 E HN 0.274 nan 8.360 nan 0.000 0.450 40 E N -0.182 119.882 120.200 -0.227 0.000 2.439 40 E HA 0.023 4.373 4.350 -0.001 0.000 0.185 40 E C -0.397 176.052 176.600 -0.252 0.000 0.959 40 E CA -0.094 56.184 56.400 -0.204 0.000 1.481 40 E CB 0.403 29.981 29.700 -0.203 0.000 2.277 40 E HN 0.035 nan 8.360 nan 0.000 0.950 41 N N 1.242 119.678 118.700 -0.440 0.000 2.738 41 N HA -0.201 4.538 4.740 -0.001 0.000 0.249 41 N C -1.284 174.017 175.510 -0.348 0.000 1.047 41 N CA 1.866 54.663 53.050 -0.422 0.000 0.707 41 N CB -0.950 37.522 38.487 -0.025 0.000 0.937 41 N HN 0.544 nan 8.380 nan 0.000 0.545 42 K N -2.533 117.473 120.400 -0.656 0.000 2.711 42 K HA 0.379 4.698 4.320 -0.001 0.000 0.294 42 K C -0.859 175.701 176.600 -0.068 0.000 1.037 42 K CA -1.028 55.194 56.287 -0.109 0.000 0.858 42 K CB 0.473 32.958 32.500 -0.026 0.000 1.521 42 K HN -0.204 nan 8.250 nan 0.000 0.386 43 M N 1.347 121.049 119.600 0.170 0.000 2.185 43 M HA 0.460 4.940 4.480 -0.001 0.000 0.357 43 M C -0.355 175.985 176.300 0.065 0.000 1.260 43 M CA -0.145 55.263 55.300 0.180 0.000 1.124 43 M CB 0.665 33.402 32.600 0.228 0.000 1.600 43 M HN 0.822 nan 8.290 nan 0.000 0.467 44 A N 5.821 128.662 122.820 0.035 0.000 2.371 44 A HA 0.843 5.163 4.320 -0.001 0.000 0.311 44 A C -2.620 174.963 177.584 -0.003 0.000 1.068 44 A CA -1.640 50.406 52.037 0.015 0.000 0.744 44 A CB 1.064 20.064 19.000 -0.001 0.000 1.239 44 A HN 0.484 nan 8.150 nan 0.000 0.435 45 P HA 0.159 nan 4.420 nan 0.000 0.266 45 P C 0.195 177.338 177.300 -0.262 0.000 1.193 45 P CA 0.022 63.016 63.100 -0.176 0.000 0.770 45 P CB 0.541 32.107 31.700 -0.224 0.000 0.836 46 C N 0.513 119.597 119.300 -0.360 0.000 3.294 46 C HA 0.180 4.640 4.460 -0.001 0.000 0.441 46 C C 0.834 175.523 174.990 -0.502 0.000 1.364 46 C CA 0.361 59.208 59.018 -0.285 0.000 2.059 46 C CB -0.514 27.154 27.740 -0.121 0.000 2.925 46 C HN 0.565 nan 8.230 nan 0.000 0.633 47 E N 0.323 120.165 120.200 -0.597 0.000 2.174 47 E HA 0.409 4.759 4.350 -0.001 0.000 0.282 47 E C -0.619 175.544 176.600 -0.729 0.000 0.992 47 E CA -0.261 55.856 56.400 -0.470 0.000 0.803 47 E CB 0.226 29.783 29.700 -0.239 0.000 1.090 47 E HN 0.371 nan 8.360 nan 0.000 0.396 48 F N 2.637 122.584 119.950 -0.006 0.000 2.735 48 F HA 0.431 4.958 4.527 -0.000 0.000 0.308 48 F C 0.901 176.698 175.800 -0.004 0.000 1.112 48 F CA -0.170 57.827 58.000 -0.006 0.000 1.235 48 F CB 0.793 39.789 39.000 -0.006 0.000 1.027 48 F HN 0.526 nan 8.300 nan 0.000 0.528 49 G N 0.086 108.930 108.800 0.073 0.000 2.773 49 G HA2 0.283 4.243 3.960 -0.001 0.000 0.186 49 G HA3 0.283 4.243 3.960 -0.001 0.000 0.186 49 G C 1.145 176.061 174.900 0.026 0.000 1.411 49 G CA -0.012 45.121 45.100 0.055 0.000 1.054 49 G HN -0.104 nan 8.290 nan 0.000 0.579 50 V N 0.368 120.292 119.914 0.016 0.000 2.380 50 V HA -0.119 4.000 4.120 -0.001 0.000 0.251 50 V C 2.317 178.402 176.094 -0.014 0.000 1.063 50 V CA 1.316 63.620 62.300 0.007 0.000 1.055 50 V CB -0.701 31.130 31.823 0.012 0.000 0.657 50 V HN 0.358 nan 8.190 nan 0.000 0.455 51 L N 0.888 122.093 121.223 -0.030 0.000 2.737 51 L HA 0.135 4.475 4.340 -0.001 0.000 0.236 51 L C 1.906 178.723 176.870 -0.087 0.000 1.219 51 L CA 0.103 54.906 54.840 -0.062 0.000 1.021 51 L CB -0.798 41.225 42.059 -0.060 0.000 1.291 51 L HN 0.370 nan 8.230 nan 0.000 0.470 52 N N 0.645 119.305 118.700 -0.067 0.000 2.084 52 N HA -0.220 4.519 4.740 -0.001 0.000 0.190 52 N C 2.116 177.585 175.510 -0.069 0.000 1.030 52 N CA 1.884 54.884 53.050 -0.084 0.000 0.849 52 N CB 0.117 38.605 38.487 0.001 0.000 1.012 52 N HN 0.331 nan 8.380 nan 0.000 0.423 53 S N 0.378 116.051 115.700 -0.045 0.000 2.368 53 S HA -0.137 4.333 4.470 -0.001 0.000 0.225 53 S C 2.116 176.672 174.600 -0.073 0.000 1.030 53 S CA 0.831 59.006 58.200 -0.042 0.000 0.999 53 S CB -0.887 62.294 63.200 -0.032 0.000 0.844 53 S HN 0.416 nan 8.310 nan 0.000 0.459 54 L N 1.252 122.411 121.223 -0.106 0.000 2.046 54 L HA -0.089 4.251 4.340 -0.001 0.000 0.208 54 L C 2.962 179.748 176.870 -0.140 0.000 1.077 54 L CA 1.566 56.313 54.840 -0.155 0.000 0.747 54 L CB -0.983 40.952 42.059 -0.207 0.000 0.896 54 L HN 0.500 nan 8.230 nan 0.000 0.432 55 A N -0.050 122.694 122.820 -0.127 0.000 1.908 55 A HA -0.244 4.076 4.320 -0.001 0.000 0.218 55 A C 1.944 179.478 177.584 -0.082 0.000 1.181 55 A CA 1.942 53.906 52.037 -0.122 0.000 0.627 55 A CB -0.609 18.282 19.000 -0.180 0.000 0.818 55 A HN 0.550 nan 8.150 nan 0.000 0.445 56 N N -0.050 118.612 118.700 -0.062 0.000 2.216 56 N HA -0.088 4.652 4.740 -0.001 0.000 0.183 56 N C 1.754 177.267 175.510 0.005 0.000 1.017 56 N CA 1.456 54.497 53.050 -0.016 0.000 0.861 56 N CB -0.303 38.186 38.487 0.002 0.000 0.986 56 N HN 0.270 nan 8.380 nan 0.000 0.428 57 V N 2.049 121.948 119.914 -0.025 0.000 2.343 57 V HA -0.164 3.955 4.120 -0.001 0.000 0.247 57 V C 2.407 178.477 176.094 -0.040 0.000 1.051 57 V CA 1.192 63.480 62.300 -0.020 0.000 1.036 57 V CB -0.422 31.332 31.823 -0.114 0.000 0.654 57 V HN 0.229 nan 8.190 nan 0.000 0.451 58 L N -0.442 120.726 121.223 -0.092 0.000 2.093 58 L HA -0.115 4.225 4.340 -0.001 0.000 0.208 58 L C 2.604 179.501 176.870 0.046 0.000 1.085 58 L CA 1.462 56.261 54.840 -0.069 0.000 0.755 58 L CB -0.659 41.351 42.059 -0.082 0.000 0.904 58 L HN 0.303 nan 8.230 nan 0.000 0.435 59 S N -0.472 115.256 115.700 0.047 0.000 2.368 59 S HA -0.221 4.248 4.470 -0.001 0.000 0.225 59 S C 1.916 176.583 174.600 0.113 0.000 1.030 59 S CA 1.208 59.458 58.200 0.082 0.000 0.999 59 S CB -0.219 63.012 63.200 0.053 0.000 0.844 59 S HN 0.434 nan 8.310 nan 0.000 0.459 60 Q N 0.240 120.114 119.800 0.123 0.000 2.002 60 Q HA -0.189 4.151 4.340 -0.001 0.000 0.204 60 Q C 2.124 178.212 176.000 0.146 0.000 0.988 60 Q CA 1.824 57.705 55.803 0.130 0.000 0.843 60 Q CB -0.359 28.471 28.738 0.152 0.000 0.908 60 Q HN 0.587 nan 8.270 nan 0.000 0.420 61 H N 0.254 119.338 119.070 0.024 0.000 2.353 61 H HA -0.126 4.429 4.556 -0.001 0.000 0.298 61 H C 1.954 177.309 175.328 0.044 0.000 1.103 61 H CA 1.396 57.460 56.048 0.026 0.000 1.293 61 H CB -0.230 29.541 29.762 0.015 0.000 1.372 61 H HN 0.147 nan 8.280 nan 0.000 0.501 62 L N -0.151 121.188 121.223 0.193 0.000 2.109 62 L HA -0.123 4.216 4.340 -0.001 0.000 0.207 62 L C 1.806 178.756 176.870 0.132 0.000 1.086 62 L CA 0.785 55.720 54.840 0.158 0.000 0.760 62 L CB -0.246 41.926 42.059 0.189 0.000 0.910 62 L HN 0.282 nan 8.230 nan 0.000 0.437 63 N N 0.112 118.891 118.700 0.131 0.000 2.520 63 N HA -0.163 4.577 4.740 -0.001 0.000 0.185 63 N C 1.474 177.030 175.510 0.077 0.000 1.068 63 N CA 0.873 53.995 53.050 0.120 0.000 0.911 63 N CB -0.011 38.539 38.487 0.106 0.000 0.961 63 N HN 0.445 nan 8.380 nan 0.000 0.446 64 Q N -0.107 119.724 119.800 0.052 0.000 2.360 64 Q HA 0.122 4.462 4.340 -0.001 0.000 0.202 64 Q C -0.401 175.611 176.000 0.020 0.000 0.915 64 Q CA 0.332 56.147 55.803 0.019 0.000 0.943 64 Q CB 0.510 29.233 28.738 -0.024 0.000 1.064 64 Q HN -0.010 nan 8.270 nan 0.000 0.511 65 K N 1.235 121.658 120.400 0.038 0.000 2.244 65 K HA 0.086 4.406 4.320 -0.001 0.000 0.263 65 K C -0.560 176.050 176.600 0.016 0.000 1.103 65 K CA -0.046 56.257 56.287 0.026 0.000 0.966 65 K CB 1.248 33.769 32.500 0.035 0.000 1.429 65 K HN 0.065 nan 8.250 nan 0.000 0.434 66 D N 0.754 121.160 120.400 0.010 0.000 2.133 66 D HA -0.209 4.430 4.640 -0.001 0.000 0.195 66 D C 1.832 178.122 176.300 -0.017 0.000 0.997 66 D CA 2.205 56.208 54.000 0.004 0.000 0.840 66 D CB 0.017 40.819 40.800 0.002 0.000 0.947 66 D HN 0.594 nan 8.370 nan 0.000 0.452 67 T N -0.769 113.771 114.554 -0.024 0.000 2.746 67 T HA -0.184 4.166 4.350 -0.001 0.000 0.267 67 T C 1.933 176.584 174.700 -0.082 0.000 1.039 67 T CA 0.925 62.998 62.100 -0.044 0.000 1.142 67 T CB -0.586 68.262 68.868 -0.034 0.000 0.866 67 T HN 0.112 nan 8.240 nan 0.000 0.444 68 L N 0.360 121.534 121.223 -0.081 0.000 2.056 68 L HA 0.085 4.424 4.340 -0.001 0.000 0.207 68 L C 2.489 179.231 176.870 -0.214 0.000 1.078 68 L CA 1.720 56.466 54.840 -0.155 0.000 0.749 68 L CB -0.785 41.212 42.059 -0.104 0.000 0.901 68 L HN 0.150 nan 8.230 nan 0.000 0.433 69 M N -0.818 118.723 119.600 -0.097 0.000 2.080 69 M HA -0.263 4.217 4.480 -0.001 0.000 0.260 69 M C 2.343 178.570 176.300 -0.121 0.000 1.068 69 M CA 1.843 57.114 55.300 -0.048 0.000 1.109 69 M CB -1.391 31.261 32.600 0.086 0.000 1.342 69 M HN 0.509 nan 8.290 nan 0.000 0.405 70 Q N 0.085 119.829 119.800 -0.094 0.000 2.119 70 Q HA -0.186 4.154 4.340 -0.001 0.000 0.201 70 Q C 2.243 178.138 176.000 -0.175 0.000 0.972 70 Q CA 1.403 57.148 55.803 -0.096 0.000 0.847 70 Q CB 0.004 28.702 28.738 -0.066 0.000 0.903 70 Q HN 0.450 nan 8.270 nan 0.000 0.433 71 R N 0.094 120.460 120.500 -0.225 0.000 2.073 71 R HA -0.120 4.219 4.340 -0.001 0.000 0.234 71 R C 2.199 178.243 176.300 -0.426 0.000 1.134 71 R CA 1.297 57.230 56.100 -0.279 0.000 0.952 71 R CB -0.246 29.898 30.300 -0.259 0.000 0.850 71 R HN 0.313 nan 8.270 nan 0.000 0.433 72 L N 0.186 121.037 121.223 -0.620 0.000 2.141 72 L HA -0.064 4.276 4.340 -0.001 0.000 0.209 72 L C 2.665 179.075 176.870 -0.767 0.000 1.094 72 L CA 1.106 55.366 54.840 -0.967 0.000 0.763 72 L CB -0.397 40.553 42.059 -1.849 0.000 0.908 72 L HN 0.214 nan 8.230 nan 0.000 0.437 73 R N 0.274 120.515 120.500 -0.431 0.000 2.127 73 R HA -0.105 4.234 4.340 -0.001 0.000 0.238 73 R C 1.071 177.293 176.300 -0.130 0.000 1.134 73 R CA 1.043 57.114 56.100 -0.047 0.000 0.975 73 R CB -0.215 30.106 30.300 0.035 0.000 0.865 73 R HN 0.426 nan 8.270 nan 0.000 0.447 74 N N -0.164 118.384 118.700 -0.255 0.000 2.251 74 N HA 0.039 4.779 4.740 -0.001 0.000 0.217 74 N C 1.171 176.419 175.510 -0.437 0.000 1.124 74 N CA 0.258 53.153 53.050 -0.260 0.000 0.843 74 N CB 1.007 39.375 38.487 -0.200 0.000 1.024 74 N HN 0.251 nan 8.380 nan 0.000 0.501 75 G N 1.470 109.834 108.800 -0.726 0.000 2.513 75 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.219 75 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.219 75 G C 1.513 175.782 174.900 -1.052 0.000 1.160 75 G CA 0.557 44.743 45.100 -1.524 0.000 0.767 75 G HN 0.192 nan 8.290 nan 0.000 0.571 76 L N 0.316 121.190 121.223 -0.582 0.000 2.012 76 L HA -0.087 4.252 4.340 -0.001 0.000 0.210 76 L C 2.876 179.610 176.870 -0.226 0.000 1.073 76 L CA 2.207 56.884 54.840 -0.272 0.000 0.748 76 L CB -0.905 41.083 42.059 -0.118 0.000 0.891 76 L HN 0.341 nan 8.230 nan 0.000 0.431 77 Q N -0.329 119.341 119.800 -0.217 0.000 2.079 77 Q HA -0.163 4.177 4.340 -0.001 0.000 0.200 77 Q C 1.950 177.849 176.000 -0.169 0.000 0.974 77 Q CA 1.987 57.693 55.803 -0.162 0.000 0.840 77 Q CB -0.307 28.351 28.738 -0.134 0.000 0.898 77 Q HN 0.611 nan 8.270 nan 0.000 0.430 78 N N -1.135 117.432 118.700 -0.221 0.000 2.104 78 N HA -0.185 4.554 4.740 -0.001 0.000 0.190 78 N C 1.776 177.213 175.510 -0.121 0.000 1.024 78 N CA 1.271 54.218 53.050 -0.172 0.000 0.853 78 N CB -0.240 38.104 38.487 -0.239 0.000 1.008 78 N HN 0.281 nan 8.380 nan 0.000 0.424 79 c N 0.687 119.183 118.600 -0.173 0.000 2.413 79 c HA -0.097 4.472 4.570 -0.001 0.000 0.276 79 c C 3.005 176.996 174.090 -0.166 0.000 1.236 79 c CA 0.896 57.154 56.329 -0.118 0.000 1.735 79 c CB -1.205 41.241 42.510 -0.107 0.000 2.031 79 c HN 0.519 nan 8.230 nan 0.000 0.474 80 A N -0.213 122.498 122.820 -0.182 0.000 1.873 80 A HA -0.145 4.175 4.320 -0.001 0.000 0.215 80 A C 2.202 179.686 177.584 -0.168 0.000 1.186 80 A CA 2.415 54.330 52.037 -0.204 0.000 0.616 80 A CB -1.123 17.784 19.000 -0.156 0.000 0.823 80 A HN 0.554 nan 8.150 nan 0.000 0.442 81 T N -1.224 113.261 114.554 -0.114 0.000 2.708 81 T HA -0.163 4.186 4.350 -0.001 0.000 0.266 81 T C 1.930 176.579 174.700 -0.086 0.000 1.037 81 T CA 1.454 63.501 62.100 -0.088 0.000 1.146 81 T CB -0.473 68.360 68.868 -0.059 0.000 0.865 81 T HN 0.640 nan 8.240 nan 0.000 0.435 82 H N 1.117 120.111 119.070 -0.127 0.000 2.357 82 H HA -0.077 4.479 4.556 -0.001 0.000 0.301 82 H C 2.364 177.571 175.328 -0.202 0.000 1.082 82 H CA 1.974 57.972 56.048 -0.084 0.000 1.342 82 H CB -0.089 29.668 29.762 -0.009 0.000 1.389 82 H HN 0.491 nan 8.280 nan 0.000 0.511 83 T N -1.590 112.805 114.554 -0.264 0.000 3.088 83 T HA -0.033 4.317 4.350 -0.001 0.000 0.259 83 T C 1.846 176.094 174.700 -0.753 0.000 1.122 83 T CA 0.167 61.842 62.100 -0.709 0.000 1.095 83 T CB 0.127 68.747 68.868 -0.413 0.000 0.930 83 T HN 0.101 nan 8.240 nan 0.000 0.508 84 Q N 2.166 121.717 119.800 -0.415 0.000 2.062 84 Q HA -0.090 4.250 4.340 -0.001 0.000 0.209 84 Q C -0.236 175.635 176.000 -0.214 0.000 0.996 84 Q CA 2.273 57.931 55.803 -0.241 0.000 0.859 84 Q CB -1.344 27.298 28.738 -0.161 0.000 0.920 84 Q HN 0.504 nan 8.270 nan 0.000 0.415 85 P HA -0.110 nan 4.420 nan 0.000 0.222 85 P C 0.963 178.268 177.300 0.008 0.000 1.147 85 P CA 1.224 64.263 63.100 -0.101 0.000 0.790 85 P CB -0.268 31.404 31.700 -0.045 0.000 0.780 86 F N -5.236 114.775 119.950 0.101 0.000 2.778 86 F HA 0.368 4.894 4.527 -0.001 0.000 0.314 86 F C 2.372 178.277 175.800 0.176 0.000 1.073 86 F CA -1.448 56.615 58.000 0.104 0.000 1.218 86 F CB -1.235 37.809 39.000 0.073 0.000 1.037 86 F HN -0.218 nan 8.300 nan 0.000 0.594 87 W N 2.947 124.195 121.300 -0.086 0.000 2.302 87 W HA -0.214 4.445 4.660 -0.001 0.000 0.320 87 W C 2.212 178.804 176.519 0.122 0.000 1.241 87 W CA 2.764 60.161 57.345 0.086 0.000 1.264 87 W CB -0.709 28.717 29.460 -0.056 0.000 1.154 87 W HN 0.253 nan 8.180 nan 0.000 0.483 88 G N -0.262 108.666 108.800 0.213 0.000 2.442 88 G HA2 -0.283 3.677 3.960 -0.001 0.000 0.219 88 G HA3 -0.283 3.677 3.960 -0.001 0.000 0.219 88 G C 1.555 176.485 174.900 0.050 0.000 1.141 88 G CA 1.319 46.483 45.100 0.108 0.000 0.763 88 G HN 0.303 nan 8.290 nan 0.000 0.554 89 S N 0.116 115.861 115.700 0.074 0.000 2.447 89 S HA 0.097 4.567 4.470 -0.001 0.000 0.233 89 S C 2.167 176.782 174.600 0.025 0.000 1.006 89 S CA 0.483 58.712 58.200 0.048 0.000 0.957 89 S CB -0.058 63.175 63.200 0.055 0.000 0.773 89 S HN 0.334 nan 8.310 nan 0.000 0.507 90 L N 0.949 122.174 121.223 0.005 0.000 2.145 90 L HA -0.004 4.336 4.340 -0.001 0.000 0.201 90 L C 2.814 179.667 176.870 -0.028 0.000 1.075 90 L CA 1.417 56.255 54.840 -0.002 0.000 0.773 90 L CB -1.264 40.769 42.059 -0.043 0.000 0.936 90 L HN 0.363 nan 8.230 nan 0.000 0.451 91 T N -3.393 111.043 114.554 -0.197 0.000 3.051 91 T HA -0.141 4.209 4.350 -0.001 0.000 0.269 91 T C 1.392 176.084 174.700 -0.014 0.000 1.127 91 T CA 1.506 63.521 62.100 -0.143 0.000 1.107 91 T CB -0.364 68.387 68.868 -0.194 0.000 0.898 91 T HN 0.196 nan 8.240 nan 0.000 0.517 92 N N 0.557 119.268 118.700 0.018 0.000 2.250 92 N HA 0.112 4.852 4.740 -0.001 0.000 0.190 92 N C 0.527 176.089 175.510 0.087 0.000 1.116 92 N CA -0.409 52.667 53.050 0.044 0.000 0.881 92 N CB -0.046 38.463 38.487 0.036 0.000 1.006 92 N HN 0.341 nan 8.380 nan 0.000 0.491 93 R N 0.757 121.337 120.500 0.133 0.000 2.522 93 R HA 0.106 4.445 4.340 -0.001 0.000 0.284 93 R C -0.735 175.766 176.300 0.334 0.000 1.032 93 R CA 0.670 56.891 56.100 0.201 0.000 1.049 93 R CB 0.037 30.456 30.300 0.197 0.000 0.956 93 R HN 0.244 nan 8.270 nan 0.000 0.422 94 T N 1.743 116.469 114.554 0.287 0.000 2.894 94 T HA 0.542 4.892 4.350 -0.001 0.000 0.309 94 T C -0.983 173.901 174.700 0.307 0.000 1.208 94 T CA -1.208 61.096 62.100 0.340 0.000 1.016 94 T CB 1.886 70.876 68.868 0.203 0.000 1.192 94 T HN 0.436 nan 8.240 nan 0.000 0.491 95 R N 2.071 122.796 120.500 0.375 0.000 2.515 95 R HA 0.500 4.840 4.340 -0.001 0.000 0.291 95 R C -3.053 173.354 176.300 0.180 0.000 1.046 95 R CA -2.104 54.140 56.100 0.241 0.000 0.914 95 R CB 2.254 32.698 30.300 0.240 0.000 1.191 95 R HN 0.596 nan 8.270 nan 0.000 0.435 96 P HA 0.150 nan 4.420 nan 0.000 0.271 96 P C -2.466 174.764 177.300 -0.115 0.000 1.216 96 P CA -1.159 61.935 63.100 -0.009 0.000 0.776 96 P CB 0.408 32.108 31.700 0.000 0.000 0.881 97 P HA 0.159 nan 4.420 nan 0.000 0.284 97 P C -0.430 176.670 177.300 -0.333 0.000 1.253 97 P CA -0.173 62.792 63.100 -0.224 0.000 0.800 97 P CB 0.796 32.283 31.700 -0.355 0.000 0.961 98 S N 0.784 116.115 115.700 -0.615 0.000 2.578 98 S HA 0.521 4.991 4.470 -0.001 0.000 0.283 98 S C -0.095 173.981 174.600 -0.873 0.000 1.195 98 S CA -0.594 57.080 58.200 -0.876 0.000 1.050 98 S CB 1.151 63.443 63.200 -1.514 0.000 1.012 98 S HN 0.519 nan 8.310 nan 0.000 0.511 99 V N 2.647 122.290 119.914 -0.451 0.000 2.888 99 V HA 0.673 4.792 4.120 -0.001 0.000 0.309 99 V C -1.835 174.364 176.094 0.176 0.000 1.114 99 V CA -0.395 61.869 62.300 -0.061 0.000 0.940 99 V CB 2.055 33.839 31.823 -0.065 0.000 1.021 99 V HN 0.789 nan 8.190 nan 0.000 0.426 100 Q N 3.266 123.318 119.800 0.421 0.000 2.345 100 Q HA 0.645 4.985 4.340 -0.001 0.000 0.275 100 Q C -1.708 174.522 176.000 0.382 0.000 1.063 100 Q CA -0.462 55.582 55.803 0.401 0.000 0.819 100 Q CB 2.597 31.627 28.738 0.487 0.000 1.356 100 Q HN 0.791 nan 8.270 nan 0.000 0.418 101 V N 0.747 120.845 119.914 0.307 0.000 2.667 101 V HA 0.993 5.113 4.120 -0.001 0.000 0.308 101 V C -0.425 175.850 176.094 0.301 0.000 1.048 101 V CA -0.411 62.055 62.300 0.276 0.000 0.928 101 V CB 1.681 33.679 31.823 0.293 0.000 1.004 101 V HN 0.915 nan 8.190 nan 0.000 0.444 102 A N 3.533 126.465 122.820 0.187 0.000 2.566 102 A HA 0.629 4.949 4.320 -0.001 0.000 0.290 102 A C -1.090 176.478 177.584 -0.028 0.000 1.071 102 A CA -0.905 51.240 52.037 0.179 0.000 0.658 102 A CB 1.286 20.447 19.000 0.269 0.000 1.285 102 A HN 0.636 nan 8.150 nan 0.000 0.427 103 K N 0.099 120.503 120.400 0.006 0.000 2.168 103 K HA 0.615 4.935 4.320 -0.001 0.000 0.258 103 K C -0.365 176.246 176.600 0.018 0.000 1.010 103 K CA -0.024 56.212 56.287 -0.086 0.000 0.929 103 K CB 1.278 33.788 32.500 0.017 0.000 0.998 103 K HN 0.680 nan 8.250 nan 0.000 0.479 104 T N -0.054 114.499 114.554 -0.003 0.000 2.868 104 T HA 0.161 4.511 4.350 -0.001 0.000 0.306 104 T C -1.052 173.688 174.700 0.067 0.000 1.224 104 T CA -0.615 61.531 62.100 0.077 0.000 1.012 104 T CB 1.432 70.385 68.868 0.141 0.000 1.221 104 T HN 0.476 nan 8.240 nan 0.000 0.499 105 T N 5.375 119.984 114.554 0.091 0.000 2.829 105 T HA 0.272 4.621 4.350 -0.001 0.000 0.293 105 T C -2.322 172.456 174.700 0.130 0.000 0.970 105 T CA -0.282 61.867 62.100 0.082 0.000 1.168 105 T CB 0.325 69.235 68.868 0.071 0.000 0.911 105 T HN 0.361 nan 8.240 nan 0.000 0.535 106 P HA 0.311 nan 4.420 nan 0.000 0.268 106 P C -0.726 176.636 177.300 0.104 0.000 1.205 106 P CA -0.246 62.863 63.100 0.015 0.000 0.771 106 P CB 0.240 31.903 31.700 -0.063 0.000 0.858 107 F N -0.858 119.028 119.950 -0.107 0.000 2.619 107 F HA 0.475 5.002 4.527 -0.001 0.000 0.308 107 F C 0.155 175.885 175.800 -0.116 0.000 1.097 107 F CA -1.238 56.700 58.000 -0.103 0.000 0.953 107 F CB 1.177 40.113 39.000 -0.107 0.000 1.287 107 F HN 0.403 nan 8.300 nan 0.000 0.446 108 N N 1.547 120.216 118.700 -0.051 0.000 2.727 108 N HA -0.233 4.506 4.740 -0.001 0.000 0.249 108 N C -0.849 174.524 175.510 -0.230 0.000 1.048 108 N CA 1.194 54.169 53.050 -0.125 0.000 0.714 108 N CB -0.391 38.032 38.487 -0.106 0.000 0.959 108 N HN 1.137 nan 8.380 nan 0.000 0.544 109 T N -1.513 112.928 114.554 -0.188 0.000 2.749 109 T HA 0.437 4.787 4.350 -0.001 0.000 0.310 109 T C 0.368 174.995 174.700 -0.121 0.000 1.496 109 T CA -0.537 61.454 62.100 -0.182 0.000 1.006 109 T CB 1.579 70.292 68.868 -0.259 0.000 1.457 109 T HN 0.245 nan 8.240 nan 0.000 0.497 110 R N 0.101 120.537 120.500 -0.106 0.000 2.254 110 R HA 0.258 4.597 4.340 -0.001 0.000 0.193 110 R C 0.236 176.487 176.300 -0.082 0.000 0.929 110 R CA -0.241 55.813 56.100 -0.078 0.000 1.038 110 R CB 0.314 30.577 30.300 -0.061 0.000 1.009 110 R HN 0.539 nan 8.270 nan 0.000 0.512 111 E N 1.590 121.725 120.200 -0.108 0.000 2.459 111 E HA -0.060 4.290 4.350 -0.001 0.000 0.264 111 E C -1.674 174.864 176.600 -0.103 0.000 1.055 111 E CA -0.831 55.502 56.400 -0.111 0.000 0.957 111 E CB 0.448 30.056 29.700 -0.153 0.000 0.952 111 E HN 0.098 nan 8.360 nan 0.000 0.448 112 P HA 0.002 nan 4.420 nan 0.000 0.226 112 P C 0.317 177.570 177.300 -0.079 0.000 1.161 112 P CA 0.511 63.571 63.100 -0.066 0.000 0.804 112 P CB 0.618 32.290 31.700 -0.047 0.000 0.829 113 V N 1.192 121.034 119.914 -0.119 0.000 2.769 113 V HA 0.532 4.652 4.120 -0.001 0.000 0.312 113 V C -0.180 175.760 176.094 -0.256 0.000 1.061 113 V CA -0.706 61.498 62.300 -0.161 0.000 0.931 113 V CB 2.094 33.827 31.823 -0.150 0.000 1.010 113 V HN -0.034 nan 8.190 nan 0.000 0.433 114 M N 4.874 124.310 119.600 -0.273 0.000 2.213 114 M HA 0.606 5.086 4.480 -0.001 0.000 0.286 114 M C -1.995 174.087 176.300 -0.364 0.000 1.008 114 M CA -0.146 54.971 55.300 -0.307 0.000 0.937 114 M CB 1.496 33.986 32.600 -0.184 0.000 1.600 114 M HN 0.510 nan 8.290 nan 0.000 0.450 115 L N 3.963 124.873 121.223 -0.521 0.000 2.360 115 L HA 0.943 5.283 4.340 -0.001 0.000 0.271 115 L C -0.245 176.436 176.870 -0.315 0.000 1.057 115 L CA -0.953 53.559 54.840 -0.548 0.000 0.803 115 L CB 1.753 43.336 42.059 -0.793 0.000 1.207 115 L HN 0.873 nan 8.230 nan 0.000 0.445 116 A N 1.529 124.195 122.820 -0.258 0.000 2.335 116 A HA 0.435 4.755 4.320 -0.001 0.000 0.304 116 A C -0.922 176.432 177.584 -0.384 0.000 1.118 116 A CA -0.411 51.363 52.037 -0.439 0.000 0.757 116 A CB 1.316 19.944 19.000 -0.621 0.000 1.188 116 A HN 0.775 nan 8.150 nan 0.000 0.460 117 c N 4.357 122.832 118.600 -0.208 0.000 2.225 117 c HA 0.662 5.231 4.570 -0.001 0.000 0.328 117 c C -0.707 173.260 174.090 -0.205 0.000 1.187 117 c CA -0.658 55.595 56.329 -0.127 0.000 1.665 117 c CB -1.851 40.542 42.510 -0.195 0.000 2.253 117 c HN 0.658 nan 8.230 nan 0.000 0.497 118 Y N 4.428 124.817 120.300 0.149 0.000 2.336 118 Y HA 0.516 5.066 4.550 -0.001 0.000 0.335 118 Y C 0.459 176.609 175.900 0.417 0.000 1.046 118 Y CA -0.287 57.963 58.100 0.250 0.000 1.198 118 Y CB 0.895 39.485 38.460 0.216 0.000 1.182 118 Y HN 0.400 nan 8.280 nan 0.000 0.502 119 V N 4.036 124.283 119.914 0.556 0.000 2.483 119 V HA 0.469 4.589 4.120 -0.001 0.000 0.297 119 V C -0.865 175.686 176.094 0.761 0.000 1.027 119 V CA -1.037 61.540 62.300 0.463 0.000 0.855 119 V CB 0.654 32.579 31.823 0.170 0.000 0.995 119 V HN 0.882 nan 8.190 nan 0.000 0.424 120 W N 2.188 123.701 121.300 0.355 0.000 2.988 120 W HA 0.744 5.404 4.660 -0.001 0.000 0.355 120 W C 0.681 177.309 176.519 0.182 0.000 1.233 120 W CA -0.473 57.013 57.345 0.234 0.000 1.176 120 W CB 1.053 30.578 29.460 0.108 0.000 1.477 120 W HN 1.082 nan 8.180 nan 0.000 0.582 121 G N 0.295 109.184 108.800 0.149 0.000 2.168 121 G HA2 -0.291 3.668 3.960 -0.001 0.000 0.263 121 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.263 121 G C -0.275 174.647 174.900 0.036 0.000 0.977 121 G CA 0.512 45.639 45.100 0.045 0.000 0.659 121 G HN 1.272 nan 8.290 nan 0.000 0.533 122 F N -1.262 118.696 119.950 0.013 0.000 2.380 122 F HA 0.857 5.384 4.527 -0.001 0.000 0.321 122 F C -0.155 175.795 175.800 0.250 0.000 1.103 122 F CA -2.385 55.575 58.000 -0.065 0.000 1.067 122 F CB 1.018 39.724 39.000 -0.490 0.000 1.265 122 F HN 0.193 nan 8.300 nan 0.000 0.517 123 Y N 1.504 122.044 120.300 0.401 0.000 2.424 123 Y HA 0.443 4.992 4.550 -0.000 0.000 0.323 123 Y C -3.002 173.178 175.900 0.467 0.000 1.174 123 Y CA -2.344 56.010 58.100 0.423 0.000 1.060 123 Y CB 2.009 40.672 38.460 0.338 0.000 1.314 123 Y HN 0.422 nan 8.280 nan 0.000 0.439 124 P HA 0.220 nan 4.420 nan 0.000 0.288 124 P C -0.173 176.985 177.300 -0.237 0.000 1.291 124 P CA 0.834 63.448 63.100 -0.809 0.000 0.766 124 P CB 0.693 32.023 31.700 -0.615 0.000 1.242 125 A N -1.323 121.143 122.820 -0.589 0.000 2.067 125 A HA -0.040 4.279 4.320 -0.001 0.000 0.217 125 A C 0.456 178.032 177.584 -0.013 0.000 1.156 125 A CA 0.984 52.726 52.037 -0.493 0.000 0.683 125 A CB -1.034 17.365 19.000 -1.002 0.000 0.808 125 A HN 0.504 nan 8.150 nan 0.000 0.455 126 E N -0.463 119.676 120.200 -0.102 0.000 2.366 126 E HA 0.400 4.749 4.350 -0.001 0.000 0.266 126 E C -0.616 175.949 176.600 -0.058 0.000 1.015 126 E CA 0.368 56.720 56.400 -0.080 0.000 0.906 126 E CB 1.137 30.753 29.700 -0.140 0.000 0.979 126 E HN 0.144 nan 8.360 nan 0.000 0.443 127 V N 2.633 122.509 119.914 -0.063 0.000 3.000 127 V HA 0.616 4.735 4.120 -0.001 0.000 0.300 127 V C -1.352 174.681 176.094 -0.100 0.000 1.251 127 V CA -0.419 61.797 62.300 -0.139 0.000 0.972 127 V CB 2.590 34.155 31.823 -0.429 0.000 1.065 127 V HN 0.837 nan 8.190 nan 0.000 0.431 128 T N 4.483 118.972 114.554 -0.108 0.000 2.841 128 T HA 0.820 5.170 4.350 -0.001 0.000 0.283 128 T C -0.814 173.813 174.700 -0.122 0.000 1.000 128 T CA -0.543 61.510 62.100 -0.079 0.000 0.977 128 T CB 1.439 70.282 68.868 -0.042 0.000 0.979 128 T HN 0.608 nan 8.240 nan 0.000 0.446 129 I N 2.968 123.463 120.570 -0.125 0.000 2.533 129 I HA 0.565 4.734 4.170 -0.001 0.000 0.290 129 I C 0.040 176.048 176.117 -0.180 0.000 1.056 129 I CA -0.854 60.330 61.300 -0.194 0.000 1.057 129 I CB 2.559 40.430 38.000 -0.215 0.000 1.240 129 I HN 0.971 nan 8.210 nan 0.000 0.423 130 T N -0.044 114.366 114.554 -0.240 0.000 2.901 130 T HA 0.618 4.968 4.350 -0.001 0.000 0.293 130 T C -1.405 173.139 174.700 -0.259 0.000 1.084 130 T CA -0.809 61.207 62.100 -0.140 0.000 1.008 130 T CB 1.669 70.507 68.868 -0.051 0.000 1.170 130 T HN 0.431 nan 8.240 nan 0.000 0.509 131 W N 0.270 121.572 121.300 0.004 0.000 2.606 131 W HA 0.764 5.424 4.660 -0.001 0.000 0.332 131 W C 0.312 176.859 176.519 0.048 0.000 1.052 131 W CA -0.874 56.492 57.345 0.036 0.000 1.223 131 W CB 1.967 31.453 29.460 0.044 0.000 1.383 131 W HN 0.589 nan 8.180 nan 0.000 0.524 132 R N 2.108 122.813 120.500 0.342 0.000 2.561 132 R HA 0.348 4.688 4.340 -0.001 0.000 0.297 132 R C -0.970 175.451 176.300 0.201 0.000 0.969 132 R CA -0.980 55.240 56.100 0.201 0.000 0.879 132 R CB 1.658 32.021 30.300 0.104 0.000 1.178 132 R HN 0.366 nan 8.270 nan 0.000 0.445 133 K N 3.103 123.554 120.400 0.086 0.000 2.339 133 K HA 0.187 4.507 4.320 -0.001 0.000 0.264 133 K C -0.588 175.940 176.600 -0.122 0.000 0.986 133 K CA -0.380 55.842 56.287 -0.108 0.000 0.866 133 K CB 0.685 33.139 32.500 -0.078 0.000 1.103 133 K HN 0.626 nan 8.250 nan 0.000 0.441 134 N N 3.239 121.838 118.700 -0.169 0.000 2.708 134 N HA -0.228 4.512 4.740 -0.001 0.000 0.249 134 N C 0.515 176.000 175.510 -0.042 0.000 1.097 134 N CA 1.541 54.532 53.050 -0.099 0.000 0.710 134 N CB -1.152 37.275 38.487 -0.100 0.000 1.032 134 N HN 1.099 nan 8.380 nan 0.000 0.551 135 G N -1.541 107.249 108.800 -0.017 0.000 2.194 135 G HA2 -0.310 3.650 3.960 -0.001 0.000 0.236 135 G HA3 -0.310 3.650 3.960 -0.001 0.000 0.236 135 G C -0.066 174.839 174.900 0.008 0.000 0.987 135 G CA 0.614 45.714 45.100 0.000 0.000 0.635 135 G HN 0.485 nan 8.290 nan 0.000 0.520 136 K N 0.117 120.523 120.400 0.009 0.000 2.270 136 K HA 0.659 4.979 4.320 -0.001 0.000 0.255 136 K C 0.047 176.671 176.600 0.040 0.000 0.936 136 K CA -1.088 55.209 56.287 0.017 0.000 0.809 136 K CB 2.492 34.996 32.500 0.006 0.000 1.131 136 K HN 0.179 nan 8.250 nan 0.000 0.427 137 L N 3.275 124.520 121.223 0.037 0.000 2.506 137 L HA 0.083 4.422 4.340 -0.001 0.000 0.281 137 L C -0.507 176.398 176.870 0.058 0.000 1.228 137 L CA 0.416 55.289 54.840 0.054 0.000 0.850 137 L CB 0.637 42.712 42.059 0.027 0.000 1.110 137 L HN 0.488 nan 8.230 nan 0.000 0.496 138 V N 2.487 122.456 119.914 0.092 0.000 3.181 138 V HA 0.530 4.650 4.120 -0.001 0.000 0.308 138 V C 0.053 176.184 176.094 0.062 0.000 1.214 138 V CA -1.045 61.299 62.300 0.073 0.000 1.053 138 V CB 1.858 33.746 31.823 0.108 0.000 1.069 138 V HN 0.876 nan 8.190 nan 0.000 0.441 139 M N -1.544 118.068 119.600 0.021 0.000 2.249 139 M HA -0.127 4.353 4.480 -0.001 0.000 0.198 139 M C -1.482 174.811 176.300 -0.012 0.000 0.394 139 M CA 0.657 55.964 55.300 0.011 0.000 0.427 139 M CB -2.847 29.771 32.600 0.030 0.000 1.307 139 M HN 0.750 nan 8.290 nan 0.000 0.924 140 P HA -0.139 nan 4.420 nan 0.000 0.217 140 P C 1.091 178.284 177.300 -0.179 0.000 1.148 140 P CA 1.434 64.429 63.100 -0.175 0.000 0.828 140 P CB -0.037 31.482 31.700 -0.302 0.000 0.783 141 H N -1.593 117.492 119.070 0.025 0.000 2.555 141 H HA 0.244 4.800 4.556 -0.001 0.000 0.283 141 H C 0.876 176.213 175.328 0.014 0.000 1.037 141 H CA 0.173 56.234 56.048 0.021 0.000 1.169 141 H CB -0.293 29.478 29.762 0.014 0.000 1.375 141 H HN 0.118 nan 8.280 nan 0.000 0.582 142 S N 0.108 115.859 115.700 0.084 0.000 2.681 142 S HA 0.272 4.742 4.470 -0.001 0.000 0.270 142 S C 0.350 174.938 174.600 -0.019 0.000 1.209 142 S CA -0.626 57.599 58.200 0.042 0.000 0.988 142 S CB 0.880 64.106 63.200 0.044 0.000 1.006 142 S HN 0.197 nan 8.310 nan 0.000 0.558 143 S N 2.325 117.966 115.700 -0.098 0.000 2.464 143 S HA 0.420 4.890 4.470 -0.001 0.000 0.313 143 S C 1.045 175.382 174.600 -0.438 0.000 1.078 143 S CA -0.300 57.682 58.200 -0.363 0.000 1.096 143 S CB 0.787 63.815 63.200 -0.287 0.000 1.032 143 S HN 0.771 nan 8.310 nan 0.000 0.498 144 A N 2.482 125.054 122.820 -0.414 0.000 1.972 144 A HA -0.099 4.221 4.320 -0.001 0.000 0.219 144 A C 1.009 178.489 177.584 -0.174 0.000 1.169 144 A CA 0.801 52.726 52.037 -0.187 0.000 0.635 144 A CB -0.582 18.400 19.000 -0.030 0.000 0.810 144 A HN 0.888 nan 8.150 nan 0.000 0.446 145 H N 0.824 119.896 119.070 0.004 0.000 3.157 145 H HA 0.371 4.927 4.556 -0.000 0.000 0.260 145 H C -0.701 174.635 175.328 0.014 0.000 1.232 145 H CA -0.278 55.767 56.048 -0.005 0.000 1.488 145 H CB -0.039 29.719 29.762 -0.006 0.000 1.548 145 H HN 0.069 nan 8.280 nan 0.000 0.487 146 K N 2.816 123.227 120.400 0.019 0.000 2.118 146 K HA 0.194 4.514 4.320 -0.001 0.000 0.264 146 K C 0.653 177.303 176.600 0.083 0.000 1.000 146 K CA -0.568 55.741 56.287 0.036 0.000 0.929 146 K CB 1.185 33.707 32.500 0.038 0.000 1.021 146 K HN 0.677 nan 8.250 nan 0.000 0.463 147 T N -1.636 112.975 114.554 0.096 0.000 2.875 147 T HA 0.677 5.026 4.350 -0.001 0.000 0.284 147 T C -0.082 174.709 174.700 0.152 0.000 0.995 147 T CA -0.978 61.187 62.100 0.108 0.000 1.060 147 T CB 1.493 70.417 68.868 0.094 0.000 0.967 147 T HN 0.506 nan 8.240 nan 0.000 0.476 148 A N 2.198 125.127 122.820 0.181 0.000 2.355 148 A HA 0.684 5.003 4.320 -0.001 0.000 0.324 148 A C -0.248 177.500 177.584 0.274 0.000 1.117 148 A CA -0.989 51.209 52.037 0.268 0.000 0.785 148 A CB 1.623 20.847 19.000 0.374 0.000 1.254 148 A HN 0.827 nan 8.150 nan 0.000 0.453 149 Q N 2.541 122.476 119.800 0.225 0.000 2.294 149 Q HA 0.462 4.801 4.340 -0.001 0.000 0.257 149 Q C -2.487 173.544 176.000 0.052 0.000 0.955 149 Q CA -1.757 54.127 55.803 0.134 0.000 0.936 149 Q CB 1.052 29.836 28.738 0.076 0.000 1.188 149 Q HN 0.474 nan 8.270 nan 0.000 0.420 150 P HA 0.123 nan 4.420 nan 0.000 0.279 150 P C -0.693 176.391 177.300 -0.360 0.000 1.239 150 P CA -0.216 62.543 63.100 -0.568 0.000 0.789 150 P CB 1.007 32.452 31.700 -0.424 0.000 0.933 151 N N 1.352 119.804 118.700 -0.414 0.000 2.353 151 N HA 0.037 4.777 4.740 -0.001 0.000 0.185 151 N C 1.503 176.914 175.510 -0.165 0.000 1.098 151 N CA 0.960 53.883 53.050 -0.211 0.000 0.872 151 N CB 0.007 38.403 38.487 -0.153 0.000 0.970 151 N HN 0.746 nan 8.380 nan 0.000 0.467 152 G N 1.827 110.494 108.800 -0.221 0.000 2.225 152 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.254 152 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.254 152 G C 0.188 175.069 174.900 -0.031 0.000 0.988 152 G CA 0.579 45.603 45.100 -0.127 0.000 0.625 152 G HN 0.521 nan 8.290 nan 0.000 0.527 153 D N -1.599 118.795 120.400 -0.011 0.000 2.559 153 D HA 0.307 4.947 4.640 -0.001 0.000 0.234 153 D C 0.683 177.149 176.300 0.277 0.000 1.226 153 D CA -0.797 53.281 54.000 0.130 0.000 0.830 153 D CB -0.691 40.139 40.800 0.049 0.000 1.028 153 D HN 0.664 nan 8.370 nan 0.000 0.492 154 W N 0.372 121.580 121.300 -0.154 0.000 3.382 154 W HA -0.213 4.446 4.660 -0.001 0.000 0.323 154 W C -0.123 176.381 176.519 -0.026 0.000 1.237 154 W CA 0.724 57.981 57.345 -0.146 0.000 0.652 154 W CB -2.710 26.564 29.460 -0.311 0.000 2.310 154 W HN 0.304 nan 8.180 nan 0.000 1.304 155 T N -3.342 111.235 114.554 0.038 0.000 2.896 155 T HA 0.825 5.174 4.350 -0.001 0.000 0.297 155 T C -0.843 173.687 174.700 -0.282 0.000 1.108 155 T CA -0.806 61.319 62.100 0.042 0.000 1.004 155 T CB 2.828 71.708 68.868 0.020 0.000 1.159 155 T HN -0.001 nan 8.240 nan 0.000 0.499 156 Y N 0.103 120.143 120.300 -0.434 0.000 2.665 156 Y HA 0.701 5.251 4.550 -0.000 0.000 0.336 156 Y C -0.108 175.308 175.900 -0.807 0.000 1.085 156 Y CA -0.872 56.866 58.100 -0.603 0.000 1.096 156 Y CB 2.247 40.298 38.460 -0.682 0.000 1.301 156 Y HN 0.987 nan 8.280 nan 0.000 0.493 157 Q N -0.220 119.466 119.800 -0.190 0.000 2.435 157 Q HA 0.770 5.109 4.340 -0.001 0.000 0.282 157 Q C -1.628 174.565 176.000 0.322 0.000 1.020 157 Q CA -0.934 54.955 55.803 0.145 0.000 0.820 157 Q CB 2.960 31.810 28.738 0.188 0.000 1.436 157 Q HN 0.680 nan 8.270 nan 0.000 0.395 158 T N 0.651 115.467 114.554 0.437 0.000 2.711 158 T HA 0.701 5.050 4.350 -0.001 0.000 0.302 158 T C -2.218 172.628 174.700 0.243 0.000 1.373 158 T CA -0.475 61.814 62.100 0.314 0.000 1.000 158 T CB 1.509 70.569 68.868 0.320 0.000 1.483 158 T HN 0.806 nan 8.240 nan 0.000 0.499 159 L N -0.182 121.119 121.223 0.130 0.000 2.518 159 L HA 0.941 5.280 4.340 -0.001 0.000 0.257 159 L C -0.645 176.195 176.870 -0.050 0.000 0.980 159 L CA -0.980 53.846 54.840 -0.022 0.000 0.837 159 L CB 1.070 43.034 42.059 -0.157 0.000 1.410 159 L HN 0.567 nan 8.230 nan 0.000 0.410 160 S N -0.767 114.872 115.700 -0.102 0.000 2.536 160 S HA 0.854 5.323 4.470 -0.001 0.000 0.298 160 S C -1.091 173.510 174.600 0.002 0.000 1.083 160 S CA -0.255 57.990 58.200 0.075 0.000 0.995 160 S CB 0.736 64.045 63.200 0.183 0.000 1.058 160 S HN 0.833 nan 8.310 nan 0.000 0.488 161 H N 1.129 120.294 119.070 0.158 0.000 2.710 161 H HA 0.794 5.349 4.556 -0.001 0.000 0.361 161 H C -1.011 174.105 175.328 -0.354 0.000 1.175 161 H CA -0.672 55.337 56.048 -0.065 0.000 1.206 161 H CB 1.602 31.293 29.762 -0.117 0.000 1.750 161 H HN 0.445 nan 8.280 nan 0.000 0.553 162 L N 1.274 122.176 121.223 -0.534 0.000 2.596 162 L HA 0.633 4.973 4.340 -0.001 0.000 0.265 162 L C -1.112 175.384 176.870 -0.624 0.000 0.962 162 L CA -0.367 53.970 54.840 -0.839 0.000 0.891 162 L CB 1.091 42.120 42.059 -1.717 0.000 1.248 162 L HN 0.788 nan 8.230 nan 0.000 0.410 163 A N 4.813 127.363 122.820 -0.449 0.000 2.331 163 A HA 0.835 5.154 4.320 -0.001 0.000 0.283 163 A C -0.838 176.537 177.584 -0.349 0.000 1.142 163 A CA -0.168 51.646 52.037 -0.371 0.000 0.812 163 A CB 0.543 19.362 19.000 -0.302 0.000 1.074 163 A HN 1.092 nan 8.150 nan 0.000 0.497 164 L N -0.932 120.097 121.223 -0.323 0.000 2.892 164 L HA 0.820 5.160 4.340 -0.001 0.000 0.269 164 L C -0.614 176.162 176.870 -0.158 0.000 1.058 164 L CA -0.521 54.166 54.840 -0.255 0.000 0.923 164 L CB 1.524 43.328 42.059 -0.425 0.000 1.518 164 L HN 0.325 nan 8.230 nan 0.000 0.402 165 T N 1.649 116.161 114.554 -0.070 0.000 2.786 165 T HA 0.654 5.004 4.350 -0.001 0.000 0.283 165 T C -2.676 172.042 174.700 0.030 0.000 0.992 165 T CA -0.821 61.260 62.100 -0.030 0.000 0.954 165 T CB 1.300 70.155 68.868 -0.021 0.000 0.934 165 T HN 0.683 nan 8.240 nan 0.000 0.440 166 P HA 0.330 nan 4.420 nan 0.000 0.272 166 P C -0.307 176.964 177.300 -0.047 0.000 1.223 166 P CA -0.421 62.718 63.100 0.065 0.000 0.784 166 P CB 0.936 32.661 31.700 0.043 0.000 0.923 167 S N 0.121 115.803 115.700 -0.029 0.000 3.053 167 S HA 0.192 4.662 4.470 -0.001 0.000 0.255 167 S C 0.349 174.957 174.600 0.013 0.000 0.976 167 S CA -0.300 57.861 58.200 -0.065 0.000 1.159 167 S CB -0.623 62.590 63.200 0.022 0.000 1.110 167 S HN 0.581 nan 8.310 nan 0.000 0.633 168 Y N -0.224 120.094 120.300 0.030 0.000 3.666 168 Y HA -0.414 4.135 4.550 -0.001 0.000 0.412 168 Y C 1.843 177.728 175.900 -0.024 0.000 1.125 168 Y CA 0.832 58.925 58.100 -0.012 0.000 2.428 168 Y CB -1.283 37.172 38.460 -0.009 0.000 0.885 168 Y HN 0.519 nan 8.280 nan 0.000 0.504 169 G N -0.891 107.990 108.800 0.135 0.000 2.939 169 G HA2 0.078 4.038 3.960 -0.001 0.000 0.216 169 G HA3 0.078 4.038 3.960 -0.001 0.000 0.216 169 G C -0.089 174.816 174.900 0.010 0.000 1.125 169 G CA 0.227 45.362 45.100 0.059 0.000 0.766 169 G HN 0.197 nan 8.290 nan 0.000 0.541 170 D N 1.179 121.583 120.400 0.006 0.000 2.304 170 D HA 0.390 5.029 4.640 -0.001 0.000 0.250 170 D C -0.389 175.849 176.300 -0.103 0.000 1.107 170 D CA 0.654 54.595 54.000 -0.098 0.000 0.885 170 D CB 1.657 42.383 40.800 -0.123 0.000 1.192 170 D HN -0.152 nan 8.370 nan 0.000 0.436 171 T N 2.238 116.675 114.554 -0.196 0.000 2.809 171 T HA 0.326 4.676 4.350 -0.001 0.000 0.284 171 T C -0.649 173.975 174.700 -0.127 0.000 0.992 171 T CA -0.514 61.551 62.100 -0.059 0.000 0.957 171 T CB 0.371 69.230 68.868 -0.014 0.000 0.942 171 T HN 0.100 nan 8.240 nan 0.000 0.439 172 Y N 1.477 121.949 120.300 0.287 0.000 2.360 172 Y HA 0.529 5.079 4.550 -0.001 0.000 0.337 172 Y C 0.943 177.066 175.900 0.372 0.000 1.039 172 Y CA -0.769 57.541 58.100 0.351 0.000 1.109 172 Y CB 1.577 40.282 38.460 0.409 0.000 1.201 172 Y HN 0.465 nan 8.280 nan 0.000 0.458 173 T N 2.365 117.178 114.554 0.432 0.000 2.812 173 T HA 0.246 4.595 4.350 -0.001 0.000 0.282 173 T C -1.049 173.689 174.700 0.064 0.000 0.990 173 T CA -0.592 61.650 62.100 0.237 0.000 0.960 173 T CB 0.890 69.826 68.868 0.114 0.000 0.948 173 T HN 0.777 nan 8.240 nan 0.000 0.438 174 c N 4.777 123.259 118.600 -0.197 0.000 2.325 174 c HA 0.660 5.230 4.570 -0.001 0.000 0.347 174 c C -0.021 173.849 174.090 -0.366 0.000 1.263 174 c CA -0.314 55.603 56.329 -0.687 0.000 1.806 174 c CB -1.395 40.634 42.510 -0.801 0.000 2.405 174 c HN 0.719 nan 8.230 nan 0.000 0.537 175 V N 7.863 127.564 119.914 -0.356 0.000 2.347 175 V HA 0.402 4.521 4.120 -0.001 0.000 0.280 175 V C -0.018 175.944 176.094 -0.220 0.000 1.021 175 V CA -0.310 61.864 62.300 -0.210 0.000 0.847 175 V CB 1.212 32.953 31.823 -0.138 0.000 0.990 175 V HN 0.720 nan 8.190 nan 0.000 0.444 176 V N 4.878 124.683 119.914 -0.182 0.000 2.417 176 V HA 0.470 4.590 4.120 -0.001 0.000 0.291 176 V C -0.061 175.956 176.094 -0.128 0.000 1.024 176 V CA -0.607 61.587 62.300 -0.177 0.000 0.861 176 V CB 1.714 33.420 31.823 -0.194 0.000 0.985 176 V HN 0.892 nan 8.190 nan 0.000 0.436 177 E N 3.845 123.976 120.200 -0.115 0.000 2.176 177 E HA 0.519 4.869 4.350 -0.001 0.000 0.267 177 E C -1.140 175.430 176.600 -0.051 0.000 0.893 177 E CA -0.575 55.780 56.400 -0.076 0.000 0.761 177 E CB 2.001 31.658 29.700 -0.071 0.000 1.133 177 E HN 0.715 nan 8.360 nan 0.000 0.409 178 H N 4.466 123.446 119.070 -0.150 0.000 3.026 178 H HA 0.067 4.623 4.556 -0.000 0.000 0.352 178 H C 0.875 176.149 175.328 -0.090 0.000 1.090 178 H CA -0.514 55.441 56.048 -0.156 0.000 1.268 178 H CB 1.310 30.940 29.762 -0.221 0.000 1.816 178 H HN 0.627 nan 8.280 nan 0.000 0.518 179 I N 1.736 122.041 120.570 -0.442 0.000 2.623 179 I HA -0.066 4.104 4.170 -0.001 0.000 0.261 179 I C 1.481 177.558 176.117 -0.065 0.000 1.204 179 I CA 1.948 63.109 61.300 -0.231 0.000 1.444 179 I CB -1.618 36.233 38.000 -0.248 0.000 1.094 179 I HN 0.581 nan 8.210 nan 0.000 0.451 180 G N 0.681 109.558 108.800 0.129 0.000 2.744 180 G HA2 0.363 4.322 3.960 -0.001 0.000 0.211 180 G HA3 0.363 4.322 3.960 -0.001 0.000 0.211 180 G C 0.615 175.615 174.900 0.168 0.000 1.143 180 G CA 0.463 45.729 45.100 0.276 0.000 0.788 180 G HN 0.713 nan 8.290 nan 0.000 0.534 181 A N 0.773 123.667 122.820 0.124 0.000 2.332 181 A HA 0.691 5.010 4.320 -0.001 0.000 0.300 181 A C -0.913 176.680 177.584 0.017 0.000 1.153 181 A CA -1.295 50.770 52.037 0.048 0.000 0.764 181 A CB 1.812 20.826 19.000 0.023 0.000 1.174 181 A HN 0.004 nan 8.150 nan 0.000 0.467 182 P HA -0.107 nan 4.420 nan 0.000 0.216 182 P C 0.039 177.333 177.300 -0.010 0.000 1.150 182 P CA 1.468 64.567 63.100 -0.002 0.000 0.843 182 P CB 0.373 32.073 31.700 0.000 0.000 0.787 183 E N -0.605 119.588 120.200 -0.012 0.000 2.299 183 E HA 0.456 4.805 4.350 -0.001 0.000 0.265 183 E C -2.438 174.146 176.600 -0.027 0.000 0.911 183 E CA -2.765 53.624 56.400 -0.018 0.000 0.789 183 E CB 0.442 30.132 29.700 -0.016 0.000 1.246 183 E HN -0.001 nan 8.360 nan 0.000 0.427 184 P HA 0.101 nan 4.420 nan 0.000 0.267 184 P C -0.402 176.868 177.300 -0.050 0.000 1.201 184 P CA 0.336 63.409 63.100 -0.046 0.000 0.775 184 P CB 0.420 32.093 31.700 -0.046 0.000 0.854 185 I N 2.430 122.959 120.570 -0.069 0.000 2.378 185 I HA 0.326 4.496 4.170 -0.001 0.000 0.291 185 I C -0.168 175.903 176.117 -0.077 0.000 0.992 185 I CA -0.590 60.667 61.300 -0.071 0.000 1.154 185 I CB 0.847 38.792 38.000 -0.091 0.000 1.315 185 I HN 0.046 nan 8.210 nan 0.000 0.448 186 L N 6.208 127.400 121.223 -0.051 0.000 2.346 186 L HA 0.656 4.996 4.340 -0.001 0.000 0.276 186 L C -0.505 176.358 176.870 -0.013 0.000 1.006 186 L CA -0.865 53.950 54.840 -0.042 0.000 0.817 186 L CB 1.792 43.838 42.059 -0.021 0.000 1.272 186 L HN 0.456 nan 8.230 nan 0.000 0.421 187 R N 1.121 121.620 120.500 -0.003 0.000 2.502 187 R HA 0.438 4.778 4.340 -0.001 0.000 0.300 187 R C -1.392 174.984 176.300 0.128 0.000 0.984 187 R CA -0.696 55.440 56.100 0.061 0.000 0.882 187 R CB 1.393 31.731 30.300 0.064 0.000 1.180 187 R HN 0.430 nan 8.270 nan 0.000 0.444 188 D N 0.947 121.444 120.400 0.161 0.000 2.294 188 D HA 0.429 5.069 4.640 -0.001 0.000 0.250 188 D C -0.889 175.618 176.300 0.346 0.000 1.058 188 D CA 0.043 54.178 54.000 0.224 0.000 0.950 188 D CB 1.015 41.898 40.800 0.139 0.000 1.158 188 D HN 0.331 nan 8.370 nan 0.000 0.453 189 W N 0.611 122.035 121.300 0.206 0.000 3.372 189 W HA 0.424 5.084 4.660 -0.001 0.000 0.315 189 W C -1.290 175.373 176.519 0.241 0.000 1.223 189 W CA -0.473 57.001 57.345 0.215 0.000 1.202 189 W CB 1.237 30.844 29.460 0.245 0.000 1.367 189 W HN 0.384 nan 8.180 nan 0.000 0.531 190 T N 1.915 115.971 114.554 -0.831 0.000 2.883 190 T HA 0.472 4.821 4.350 -0.001 0.000 0.301 190 T C -2.611 171.293 174.700 -1.325 0.000 1.158 190 T CA -1.769 59.916 62.100 -0.692 0.000 1.007 190 T CB 2.425 71.125 68.868 -0.280 0.000 1.186 190 T HN 0.146 nan 8.240 nan 0.000 0.499 191 P HA 0.113 nan 4.420 nan 0.000 0.219 191 P C 1.040 178.250 177.300 -0.150 0.000 1.146 191 P CA 0.886 63.740 63.100 -0.411 0.000 0.808 191 P CB -0.121 31.533 31.700 -0.078 0.000 0.779 192 G N -0.728 108.018 108.800 -0.090 0.000 4.198 192 G HA2 0.401 4.361 3.960 -0.001 0.000 0.282 192 G HA3 0.401 4.361 3.960 -0.001 0.000 0.282 192 G C -0.443 174.388 174.900 -0.116 0.000 1.262 192 G CA 0.082 45.159 45.100 -0.039 0.000 1.473 192 G HN 0.071 nan 8.290 nan 0.000 0.624 193 L N 0.000 121.121 121.223 -0.170 0.000 2.949 193 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 193 L CA 0.000 54.764 54.840 -0.127 0.000 0.813 193 L CB 0.000 41.917 42.059 -0.237 0.000 0.961 193 L HN 0.000 nan 8.230 nan 0.000 0.502