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 3p5v_1_A DATA FIRST_RESID 1 DATA SEQUENCE LPDYVDWRSS GAVVDIKDQG QcGSXWAFST IAAVEGINKI ATGDLISLSE DATA SEQUENCE QELVDcGRTQ NTRGcDGGFM TDGFQFIINN GGINTEANYP YTAEEGQcNL DATA SEQUENCE DLQQEKYVSI DTYENVPYNN EWALQTAVAY QPVSVALEAA GYNFQHYSSG DATA SEQUENCE IFTGPcGTAV DHAVTIVGYG TEGGIDYWIV KNSWGTTWGE EGYMRIQRNV DATA SEQUENCE GGVGQcGIAK KASYPVKYYN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.926 176.870 0.094 0.000 1.165 1 L CA 0.000 54.896 54.840 0.094 0.000 0.813 1 L CB 0.000 42.109 42.059 0.083 0.000 0.961 2 P HA 0.199 nan 4.420 nan 0.000 0.269 2 P C -0.374 176.987 177.300 0.102 0.000 1.215 2 P CA -0.326 62.779 63.100 0.008 0.000 0.780 2 P CB 0.700 32.321 31.700 -0.132 0.000 0.898 3 D N -1.034 119.408 120.400 0.069 0.000 2.234 3 D HA -0.028 4.612 4.640 -0.001 0.000 0.205 3 D C -0.044 176.314 176.300 0.098 0.000 0.962 3 D CA 1.236 55.306 54.000 0.115 0.000 0.855 3 D CB -0.213 40.625 40.800 0.063 0.000 0.951 3 D HN 0.387 nan 8.370 nan 0.000 0.500 4 Y N 0.115 120.283 120.300 -0.220 0.000 2.406 4 Y HA 0.477 5.027 4.550 -0.001 0.000 0.340 4 Y C -1.409 174.136 175.900 -0.592 0.000 0.975 4 Y CA -0.981 56.888 58.100 -0.384 0.000 1.056 4 Y CB 1.567 39.888 38.460 -0.233 0.000 1.210 4 Y HN -0.377 nan 8.280 nan 0.000 0.448 5 V N 5.539 124.609 119.914 -1.406 0.000 2.686 5 V HA 0.405 4.524 4.120 -0.001 0.000 0.306 5 V C -1.558 173.774 176.094 -1.269 0.000 1.065 5 V CA -0.721 60.813 62.300 -1.277 0.000 0.894 5 V CB 1.928 33.003 31.823 -1.247 0.000 1.004 5 V HN 0.739 nan 8.190 nan 0.000 0.424 6 D N 2.687 122.465 120.400 -1.037 0.000 2.375 6 D HA 0.276 4.916 4.640 -0.001 0.000 0.241 6 D C 0.061 176.076 176.300 -0.476 0.000 1.361 6 D CA -0.440 53.172 54.000 -0.647 0.000 0.995 6 D CB 1.057 41.592 40.800 -0.442 0.000 1.312 6 D HN 0.481 nan 8.370 nan 0.000 0.576 7 W N 2.433 123.654 121.300 -0.132 0.000 2.525 7 W HA 0.025 4.685 4.660 -0.001 0.000 0.259 7 W C 2.087 178.584 176.519 -0.038 0.000 1.253 7 W CA -0.061 57.243 57.345 -0.069 0.000 1.262 7 W CB 0.225 29.663 29.460 -0.037 0.000 1.122 7 W HN 0.265 nan 8.180 nan 0.000 0.607 8 R N 0.165 120.730 120.500 0.109 0.000 2.115 8 R HA -0.133 4.207 4.340 -0.001 0.000 0.230 8 R C 2.344 178.669 176.300 0.041 0.000 1.111 8 R CA 1.666 57.804 56.100 0.064 0.000 0.976 8 R CB -0.779 29.501 30.300 -0.033 0.000 0.870 8 R HN 0.155 nan 8.270 nan 0.000 0.445 9 S N -0.440 115.259 115.700 -0.002 0.000 2.481 9 S HA 0.011 4.480 4.470 -0.001 0.000 0.231 9 S C 1.326 175.936 174.600 0.016 0.000 0.996 9 S CA 0.733 58.930 58.200 -0.004 0.000 0.942 9 S CB 0.276 63.461 63.200 -0.026 0.000 0.768 9 S HN 0.029 nan 8.310 nan 0.000 0.520 10 S N 0.417 116.151 115.700 0.056 0.000 2.651 10 S HA 0.553 5.023 4.470 -0.001 0.000 0.246 10 S C 0.945 175.618 174.600 0.122 0.000 1.039 10 S CA -0.133 58.122 58.200 0.092 0.000 1.013 10 S CB 0.398 63.674 63.200 0.127 0.000 0.861 10 S HN 0.975 nan 8.310 nan 0.000 0.485 11 G N 1.585 110.448 108.800 0.104 0.000 2.198 11 G HA2 -0.284 3.676 3.960 -0.001 0.000 0.260 11 G HA3 -0.284 3.676 3.960 -0.001 0.000 0.260 11 G C 0.557 175.521 174.900 0.106 0.000 1.025 11 G CA 0.258 45.414 45.100 0.094 0.000 0.769 11 G HN 0.735 nan 8.290 nan 0.000 0.507 12 A N -1.093 121.817 122.820 0.150 0.000 2.345 12 A HA 0.663 4.983 4.320 -0.001 0.000 0.225 12 A C 0.722 178.370 177.584 0.106 0.000 1.243 12 A CA 0.880 52.989 52.037 0.121 0.000 0.875 12 A CB 0.634 19.721 19.000 0.145 0.000 0.929 12 A HN 1.024 nan 8.150 nan 0.000 0.502 13 V N 0.778 120.769 119.914 0.128 0.000 2.483 13 V HA 0.278 4.397 4.120 -0.001 0.000 0.297 13 V C -0.047 176.120 176.094 0.122 0.000 1.027 13 V CA -0.767 61.617 62.300 0.140 0.000 0.855 13 V CB 1.574 33.520 31.823 0.204 0.000 0.995 13 V HN 0.067 nan 8.190 nan 0.000 0.424 14 V N 3.363 123.335 119.914 0.096 0.000 2.811 14 V HA 0.142 4.261 4.120 -0.001 0.000 0.302 14 V C 0.448 176.603 176.094 0.102 0.000 1.063 14 V CA -0.411 61.935 62.300 0.077 0.000 1.088 14 V CB 0.911 32.759 31.823 0.041 0.000 0.982 14 V HN 0.860 nan 8.190 nan 0.000 0.485 15 D N 2.530 122.984 120.400 0.090 0.000 2.515 15 D HA 0.016 4.655 4.640 -0.001 0.000 0.232 15 D C 0.385 176.725 176.300 0.067 0.000 1.157 15 D CA 0.070 54.128 54.000 0.098 0.000 0.871 15 D CB 0.288 41.134 40.800 0.076 0.000 1.200 15 D HN 0.168 nan 8.370 nan 0.000 0.466 16 I N 1.914 122.512 120.570 0.047 0.000 2.919 16 I HA -0.176 3.993 4.170 -0.001 0.000 0.303 16 I C 1.178 177.287 176.117 -0.013 0.000 1.221 16 I CA 1.019 62.294 61.300 -0.041 0.000 1.444 16 I CB -0.296 37.649 38.000 -0.091 0.000 1.331 16 I HN 0.151 nan 8.210 nan 0.000 0.572 17 K N 4.123 124.503 120.400 -0.034 0.000 2.280 17 K HA 0.439 4.758 4.320 -0.001 0.000 0.234 17 K C -0.739 175.777 176.600 -0.141 0.000 1.028 17 K CA -0.847 55.435 56.287 -0.008 0.000 0.882 17 K CB 1.516 34.103 32.500 0.145 0.000 1.194 17 K HN 0.402 nan 8.250 nan 0.000 0.458 18 D N 1.461 121.771 120.400 -0.151 0.000 2.620 18 D HA 0.023 4.662 4.640 -0.001 0.000 0.252 18 D C 0.306 176.413 176.300 -0.321 0.000 1.207 18 D CA -0.245 53.631 54.000 -0.207 0.000 0.884 18 D CB 1.604 42.381 40.800 -0.038 0.000 1.262 18 D HN 0.604 nan 8.370 nan 0.000 0.552 19 Q N 2.942 122.356 119.800 -0.644 0.000 2.369 19 Q HA 0.117 4.457 4.340 -0.001 0.000 0.206 19 Q C 1.085 177.153 176.000 0.113 0.000 0.963 19 Q CA 0.799 56.279 55.803 -0.539 0.000 0.894 19 Q CB 0.009 28.340 28.738 -0.679 0.000 0.965 19 Q HN 0.579 nan 8.270 nan 0.000 0.475 20 G N 1.578 110.399 108.800 0.036 0.000 2.564 20 G HA2 -0.364 3.595 3.960 -0.001 0.000 0.273 20 G HA3 -0.364 3.595 3.960 -0.001 0.000 0.273 20 G C -0.542 174.366 174.900 0.013 0.000 1.242 20 G CA 0.179 45.303 45.100 0.042 0.000 0.951 20 G HN 0.477 nan 8.290 nan 0.000 0.564 21 Q N 0.025 119.827 119.800 0.003 0.000 3.181 21 Q HA 0.449 4.788 4.340 -0.001 0.000 0.293 21 Q C -0.141 175.868 176.000 0.016 0.000 1.406 21 Q CA 0.215 56.010 55.803 -0.013 0.000 1.026 21 Q CB 0.085 28.806 28.738 -0.030 0.000 1.630 21 Q HN 0.764 nan 8.270 nan 0.000 0.553 22 c N -0.920 117.712 118.600 0.055 0.000 2.931 22 c HA 0.515 5.085 4.570 -0.001 0.000 0.370 22 c C 0.785 174.944 174.090 0.115 0.000 1.071 22 c CA -0.551 55.834 56.329 0.093 0.000 1.266 22 c CB 0.991 43.585 42.510 0.139 0.000 1.691 22 c HN 0.728 nan 8.230 nan 0.000 0.511 23 G N 4.612 113.482 108.800 0.117 0.000 3.401 23 G HA2 0.413 4.372 3.960 -0.001 0.000 0.251 23 G HA3 0.413 4.372 3.960 -0.001 0.000 0.251 23 G C 0.480 175.498 174.900 0.197 0.000 0.960 23 G CA 0.586 45.769 45.100 0.138 0.000 1.900 23 G HN 1.226 nan 8.290 nan 0.000 0.645 27 A N 1.312 123.335 122.820 -1.328 0.000 1.898 27 A HA 0.099 4.419 4.320 -0.001 0.000 0.214 27 A C 1.764 178.895 177.584 -0.755 0.000 1.183 27 A CA 1.693 52.957 52.037 -1.288 0.000 0.622 27 A CB -1.194 16.776 19.000 -1.716 0.000 0.824 27 A HN 0.168 nan 8.150 nan 0.000 0.444 28 F N 0.105 119.683 119.950 -0.621 0.000 2.134 28 F HA -0.144 4.382 4.527 -0.001 0.000 0.299 28 F C 2.985 178.588 175.800 -0.328 0.000 1.097 28 F CA 1.633 59.365 58.000 -0.447 0.000 1.264 28 F CB -0.281 38.460 39.000 -0.431 0.000 1.001 28 F HN 0.272 nan 8.300 nan 0.000 0.479 29 S N -0.641 114.967 115.700 -0.153 0.000 2.356 29 S HA -0.182 4.288 4.470 -0.001 0.000 0.223 29 S C 2.145 176.672 174.600 -0.121 0.000 1.032 29 S CA 2.028 60.151 58.200 -0.130 0.000 1.005 29 S CB -0.581 62.528 63.200 -0.151 0.000 0.867 29 S HN 0.364 nan 8.310 nan 0.000 0.449 30 T N 3.060 117.467 114.554 -0.245 0.000 2.652 30 T HA -0.074 4.275 4.350 -0.001 0.000 0.267 30 T C 1.768 176.413 174.700 -0.090 0.000 1.039 30 T CA 1.578 63.485 62.100 -0.322 0.000 1.153 30 T CB -0.354 68.235 68.868 -0.464 0.000 0.863 30 T HN 0.297 nan 8.240 nan 0.000 0.428 31 I N 1.632 122.091 120.570 -0.185 0.000 2.179 31 I HA -0.106 4.064 4.170 -0.001 0.000 0.242 31 I C 2.953 179.033 176.117 -0.062 0.000 1.088 31 I CA 1.127 62.339 61.300 -0.146 0.000 1.357 31 I CB -1.694 36.127 38.000 -0.298 0.000 1.051 31 I HN 0.194 nan 8.210 nan 0.000 0.409 32 A N 0.938 123.725 122.820 -0.054 0.000 1.908 32 A HA -0.177 4.143 4.320 -0.001 0.000 0.218 32 A C 2.573 180.174 177.584 0.028 0.000 1.181 32 A CA 2.223 54.259 52.037 -0.002 0.000 0.627 32 A CB -0.819 18.188 19.000 0.011 0.000 0.818 32 A HN 0.428 nan 8.150 nan 0.000 0.445 33 A N -0.743 122.120 122.820 0.072 0.000 1.902 33 A HA 0.013 4.333 4.320 -0.001 0.000 0.217 33 A C 2.239 179.863 177.584 0.067 0.000 1.181 33 A CA 1.805 53.905 52.037 0.106 0.000 0.623 33 A CB -0.870 18.294 19.000 0.272 0.000 0.818 33 A HN 0.400 nan 8.150 nan 0.000 0.443 34 V N 0.005 119.986 119.914 0.112 0.000 2.358 34 V HA -0.247 3.873 4.120 -0.001 0.000 0.246 34 V C 2.367 178.465 176.094 0.007 0.000 1.047 34 V CA 2.182 64.521 62.300 0.065 0.000 1.035 34 V CB -0.874 31.014 31.823 0.108 0.000 0.658 34 V HN 0.635 nan 8.190 nan 0.000 0.452 35 E N 0.378 120.580 120.200 0.002 0.000 2.097 35 E HA -0.202 4.148 4.350 -0.001 0.000 0.196 35 E C 2.294 178.878 176.600 -0.026 0.000 1.000 35 E CA 1.425 57.820 56.400 -0.008 0.000 0.804 35 E CB -0.513 29.184 29.700 -0.005 0.000 0.740 35 E HN 0.655 nan 8.360 nan 0.000 0.454 36 G N 1.185 109.956 108.800 -0.049 0.000 2.414 36 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.215 36 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.215 36 G C 1.571 176.357 174.900 -0.191 0.000 1.188 36 G CA 0.579 45.604 45.100 -0.124 0.000 0.783 36 G HN 0.168 nan 8.290 nan 0.000 0.537 37 I N 1.423 121.891 120.570 -0.171 0.000 2.361 37 I HA -0.101 4.068 4.170 -0.001 0.000 0.251 37 I C 2.217 178.270 176.117 -0.107 0.000 1.133 37 I CA 1.194 62.390 61.300 -0.172 0.000 1.413 37 I CB -0.447 37.466 38.000 -0.146 0.000 1.073 37 I HN 0.204 nan 8.210 nan 0.000 0.424 38 N N 0.607 119.268 118.700 -0.065 0.000 2.120 38 N HA -0.279 4.460 4.740 -0.001 0.000 0.188 38 N C 1.918 177.417 175.510 -0.018 0.000 1.024 38 N CA 1.713 54.746 53.050 -0.028 0.000 0.852 38 N CB -0.190 38.295 38.487 -0.004 0.000 1.003 38 N HN 0.241 nan 8.380 nan 0.000 0.424 39 K N 0.561 120.946 120.400 -0.025 0.000 2.025 39 K HA 0.048 4.367 4.320 -0.001 0.000 0.207 39 K C 1.822 178.416 176.600 -0.009 0.000 1.049 39 K CA 1.221 57.506 56.287 -0.004 0.000 0.933 39 K CB -0.449 32.057 32.500 0.010 0.000 0.714 39 K HN 0.287 nan 8.250 nan 0.000 0.438 40 I N 0.572 121.102 120.570 -0.066 0.000 2.226 40 I HA -0.262 3.908 4.170 -0.001 0.000 0.245 40 I C 2.339 178.446 176.117 -0.017 0.000 1.100 40 I CA 1.354 62.612 61.300 -0.071 0.000 1.374 40 I CB -0.383 37.467 38.000 -0.250 0.000 1.057 40 I HN 0.309 nan 8.210 nan 0.000 0.413 41 A N 0.371 123.176 122.820 -0.025 0.000 1.872 41 A HA -0.178 4.141 4.320 -0.001 0.000 0.214 41 A C 2.422 180.030 177.584 0.040 0.000 1.187 41 A CA 2.258 54.304 52.037 0.015 0.000 0.614 41 A CB -0.971 18.029 19.000 0.002 0.000 0.826 41 A HN 0.486 nan 8.150 nan 0.000 0.442 42 T N -5.544 109.028 114.554 0.030 0.000 3.040 42 T HA 0.418 4.767 4.350 -0.001 0.000 0.252 42 T C 1.451 176.174 174.700 0.039 0.000 1.064 42 T CA 1.280 63.403 62.100 0.039 0.000 1.110 42 T CB 0.375 69.265 68.868 0.037 0.000 0.921 42 T HN 1.724 nan 8.240 nan 0.000 0.480 43 G N 0.992 109.813 108.800 0.036 0.000 2.195 43 G HA2 -0.122 3.837 3.960 -0.001 0.000 0.224 43 G HA3 -0.122 3.837 3.960 -0.001 0.000 0.224 43 G C -0.488 174.436 174.900 0.039 0.000 0.990 43 G CA 0.033 45.157 45.100 0.040 0.000 0.639 43 G HN 0.603 nan 8.290 nan 0.000 0.514 44 D N 0.298 120.720 120.400 0.037 0.000 2.375 44 D HA 0.516 5.155 4.640 -0.001 0.000 0.247 44 D C -0.482 175.839 176.300 0.035 0.000 1.061 44 D CA -0.497 53.526 54.000 0.038 0.000 0.834 44 D CB 2.312 43.138 40.800 0.043 0.000 1.247 44 D HN 0.164 nan 8.370 nan 0.000 0.489 45 L N 3.199 124.444 121.223 0.035 0.000 2.265 45 L HA 0.431 4.770 4.340 -0.001 0.000 0.288 45 L C -0.898 175.987 176.870 0.026 0.000 1.058 45 L CA -0.029 54.830 54.840 0.031 0.000 0.809 45 L CB 0.313 42.395 42.059 0.038 0.000 1.179 45 L HN 0.296 nan 8.230 nan 0.000 0.429 46 I N 3.756 124.337 120.570 0.019 0.000 2.499 46 I HA 0.268 4.438 4.170 -0.001 0.000 0.288 46 I C -0.153 175.958 176.117 -0.009 0.000 1.048 46 I CA -0.563 60.740 61.300 0.006 0.000 1.062 46 I CB 2.059 40.070 38.000 0.018 0.000 1.238 46 I HN 0.536 nan 8.210 nan 0.000 0.426 47 S N 6.772 122.458 115.700 -0.023 0.000 2.505 47 S HA 0.589 5.059 4.470 -0.001 0.000 0.276 47 S C -0.411 174.152 174.600 -0.062 0.000 1.274 47 S CA -0.290 57.889 58.200 -0.036 0.000 1.053 47 S CB 0.114 63.297 63.200 -0.027 0.000 0.919 47 S HN 0.405 nan 8.310 nan 0.000 0.490 48 L N 3.205 124.382 121.223 -0.077 0.000 2.304 48 L HA 0.563 4.903 4.340 -0.001 0.000 0.268 48 L C 0.403 177.182 176.870 -0.153 0.000 1.010 48 L CA -0.906 53.880 54.840 -0.090 0.000 0.813 48 L CB 1.629 43.653 42.059 -0.059 0.000 1.315 48 L HN 0.546 nan 8.230 nan 0.000 0.445 49 S N -0.377 115.234 115.700 -0.149 0.000 2.399 49 S HA 0.152 4.622 4.470 -0.001 0.000 0.301 49 S C 0.578 174.955 174.600 -0.373 0.000 1.093 49 S CA -0.520 57.548 58.200 -0.220 0.000 1.077 49 S CB 0.458 63.565 63.200 -0.155 0.000 0.980 49 S HN 0.607 nan 8.310 nan 0.000 0.494 50 E N 3.113 122.992 120.200 -0.535 0.000 2.106 50 E HA -0.133 4.216 4.350 -0.001 0.000 0.192 50 E C 1.882 178.163 176.600 -0.532 0.000 0.984 50 E CA 0.940 56.889 56.400 -0.753 0.000 0.806 50 E CB -0.124 28.703 29.700 -1.455 0.000 0.750 50 E HN 0.687 nan 8.360 nan 0.000 0.458 51 Q N 0.955 120.548 119.800 -0.344 0.000 2.135 51 Q HA -0.223 4.117 4.340 -0.001 0.000 0.204 51 Q C 1.940 177.542 176.000 -0.664 0.000 0.981 51 Q CA 1.868 57.475 55.803 -0.327 0.000 0.856 51 Q CB -0.110 28.494 28.738 -0.224 0.000 0.902 51 Q HN 0.416 nan 8.270 nan 0.000 0.425 52 E N -0.706 118.927 120.200 -0.945 0.000 2.077 52 E HA -0.187 4.162 4.350 -0.001 0.000 0.193 52 E C 1.799 178.050 176.600 -0.582 0.000 0.989 52 E CA 1.195 57.066 56.400 -0.881 0.000 0.800 52 E CB -0.132 29.259 29.700 -0.515 0.000 0.746 52 E HN 0.445 nan 8.360 nan 0.000 0.452 53 L N 0.113 121.023 121.223 -0.522 0.000 2.056 53 L HA -0.160 4.180 4.340 -0.001 0.000 0.207 53 L C 2.533 179.294 176.870 -0.182 0.000 1.078 53 L CA 0.655 55.223 54.840 -0.452 0.000 0.749 53 L CB -0.395 41.409 42.059 -0.424 0.000 0.901 53 L HN 0.107 nan 8.230 nan 0.000 0.433 54 V N -0.041 119.746 119.914 -0.212 0.000 2.295 54 V HA -0.287 3.833 4.120 -0.001 0.000 0.246 54 V C 2.024 178.112 176.094 -0.010 0.000 1.049 54 V CA 2.020 64.323 62.300 0.004 0.000 1.024 54 V CB -0.462 31.340 31.823 -0.035 0.000 0.648 54 V HN 0.429 nan 8.190 nan 0.000 0.447 55 D N -1.094 119.241 120.400 -0.110 0.000 2.183 55 D HA -0.048 4.591 4.640 -0.001 0.000 0.205 55 D C 1.807 178.074 176.300 -0.054 0.000 0.962 55 D CA 1.367 55.342 54.000 -0.043 0.000 0.849 55 D CB -0.108 40.709 40.800 0.028 0.000 0.978 55 D HN 0.486 nan 8.370 nan 0.000 0.488 56 c N -0.574 117.916 118.600 -0.183 0.000 3.228 56 c HA 0.417 4.987 4.570 -0.001 0.000 0.290 56 c C 1.930 175.810 174.090 -0.351 0.000 1.301 56 c CA -0.232 55.985 56.329 -0.187 0.000 1.703 56 c CB 0.071 42.508 42.510 -0.122 0.000 2.141 56 c HN 0.318 nan 8.230 nan 0.000 0.656 57 G N 0.504 109.040 108.800 -0.441 0.000 3.605 57 G HA2 0.177 4.137 3.960 -0.001 0.000 0.277 57 G HA3 0.177 4.137 3.960 -0.001 0.000 0.277 57 G C 0.353 175.188 174.900 -0.108 0.000 1.093 57 G CA -0.251 44.656 45.100 -0.322 0.000 0.821 57 G HN 0.424 nan 8.290 nan 0.000 0.532 58 R N 0.958 121.413 120.500 -0.074 0.000 2.570 58 R HA 0.379 4.719 4.340 -0.001 0.000 0.277 58 R C 0.643 176.905 176.300 -0.063 0.000 1.039 58 R CA 0.741 56.794 56.100 -0.078 0.000 1.065 58 R CB 0.582 30.858 30.300 -0.040 0.000 0.964 58 R HN 0.385 nan 8.270 nan 0.000 0.428 59 T N -1.782 112.713 114.554 -0.099 0.000 2.693 59 T HA 0.123 4.473 4.350 -0.001 0.000 0.278 59 T C 0.975 175.632 174.700 -0.071 0.000 0.994 59 T CA -0.859 61.199 62.100 -0.071 0.000 1.033 59 T CB 1.263 70.083 68.868 -0.081 0.000 1.342 59 T HN 0.509 nan 8.240 nan 0.000 0.538 60 Q N 0.069 119.832 119.800 -0.062 0.000 2.124 60 Q HA -0.076 4.264 4.340 -0.001 0.000 0.202 60 Q C 1.569 177.535 176.000 -0.056 0.000 0.977 60 Q CA 2.020 57.790 55.803 -0.055 0.000 0.850 60 Q CB -0.267 28.437 28.738 -0.057 0.000 0.901 60 Q HN 0.680 nan 8.270 nan 0.000 0.429 61 N N -1.433 117.227 118.700 -0.067 0.000 2.294 61 N HA 0.029 4.769 4.740 -0.001 0.000 0.186 61 N C -0.569 174.958 175.510 0.028 0.000 1.107 61 N CA 0.087 53.139 53.050 0.003 0.000 0.884 61 N CB 1.044 39.469 38.487 -0.103 0.000 1.030 61 N HN -0.123 nan 8.380 nan 0.000 0.482 62 T N 1.099 115.567 114.554 -0.142 0.000 2.743 62 T HA 0.360 4.710 4.350 -0.001 0.000 0.292 62 T C 0.086 174.572 174.700 -0.357 0.000 0.972 62 T CA -0.346 61.492 62.100 -0.437 0.000 0.967 62 T CB 0.905 69.372 68.868 -0.667 0.000 0.926 62 T HN 0.068 nan 8.240 nan 0.000 0.459 63 R N 2.824 123.129 120.500 -0.326 0.000 2.795 63 R HA 0.419 4.759 4.340 -0.001 0.000 0.320 63 R C 1.330 177.628 176.300 -0.003 0.000 1.223 63 R CA -0.476 55.550 56.100 -0.123 0.000 1.305 63 R CB 0.694 30.946 30.300 -0.079 0.000 1.318 63 R HN 0.925 nan 8.270 nan 0.000 0.636 64 G N 0.731 109.595 108.800 0.106 0.000 2.634 64 G HA2 -0.423 3.536 3.960 -0.001 0.000 0.318 64 G HA3 -0.423 3.536 3.960 -0.001 0.000 0.318 64 G C 0.897 176.005 174.900 0.346 0.000 1.207 64 G CA 0.583 45.850 45.100 0.280 0.000 0.987 64 G HN 0.476 nan 8.290 nan 0.000 0.547 65 c N 1.484 120.198 118.600 0.191 0.000 2.539 65 c HA 0.284 4.853 4.570 -0.001 0.000 0.271 65 c C 1.140 175.308 174.090 0.128 0.000 1.412 65 c CA 0.704 57.131 56.329 0.164 0.000 1.729 65 c CB -0.920 41.647 42.510 0.095 0.000 1.739 65 c HN 0.501 nan 8.230 nan 0.000 0.570 66 D N 0.734 121.194 120.400 0.100 0.000 2.615 66 D HA 0.350 4.990 4.640 -0.001 0.000 0.236 66 D C 0.983 177.286 176.300 0.004 0.000 1.233 66 D CA 0.693 54.718 54.000 0.043 0.000 0.829 66 D CB 0.209 41.017 40.800 0.013 0.000 1.024 66 D HN 0.517 nan 8.370 nan 0.000 0.490 67 G N -0.507 108.328 108.800 0.058 0.000 2.746 67 G HA2 0.280 4.240 3.960 -0.001 0.000 0.685 67 G HA3 0.280 4.240 3.960 -0.001 0.000 0.685 67 G C 0.046 174.662 174.900 -0.475 0.000 1.350 67 G CA -0.596 44.462 45.100 -0.069 0.000 0.837 67 G HN 0.636 nan 8.290 nan 0.000 0.564 68 G N -1.646 106.662 108.800 -0.821 0.000 2.335 68 G HA2 0.689 4.648 3.960 -0.001 0.000 0.291 68 G HA3 0.689 4.648 3.960 -0.001 0.000 0.291 68 G C -1.671 172.536 174.900 -1.156 0.000 1.261 68 G CA -0.172 44.175 45.100 -1.255 0.000 0.871 68 G HN 1.358 nan 8.290 nan 0.000 0.491 69 F N 0.024 119.643 119.950 -0.552 0.000 2.547 69 F HA 0.528 5.054 4.527 -0.001 0.000 0.316 69 F C 1.232 176.926 175.800 -0.176 0.000 1.121 69 F CA -0.806 57.048 58.000 -0.243 0.000 0.911 69 F CB 2.402 41.265 39.000 -0.229 0.000 1.179 69 F HN 0.315 nan 8.300 nan 0.000 0.443 70 M N 0.417 120.007 119.600 -0.017 0.000 2.213 70 M HA -0.131 4.348 4.480 -0.001 0.000 0.263 70 M C 2.271 178.229 176.300 -0.569 0.000 1.062 70 M CA 2.027 57.136 55.300 -0.319 0.000 1.105 70 M CB -0.892 31.503 32.600 -0.343 0.000 1.385 70 M HN 0.777 nan 8.290 nan 0.000 0.417 71 T N -2.333 112.066 114.554 -0.258 0.000 2.788 71 T HA -0.154 4.195 4.350 -0.001 0.000 0.268 71 T C 1.551 176.063 174.700 -0.312 0.000 1.044 71 T CA 1.574 63.452 62.100 -0.370 0.000 1.139 71 T CB -0.523 68.255 68.868 -0.151 0.000 0.867 71 T HN 0.256 nan 8.240 nan 0.000 0.454 72 D N 1.639 121.947 120.400 -0.153 0.000 2.144 72 D HA 0.041 4.681 4.640 -0.001 0.000 0.200 72 D C 2.433 178.710 176.300 -0.038 0.000 0.978 72 D CA 1.287 55.234 54.000 -0.089 0.000 0.833 72 D CB -0.969 39.758 40.800 -0.121 0.000 0.961 72 D HN 0.572 nan 8.370 nan 0.000 0.470 73 G N 0.410 109.163 108.800 -0.078 0.000 2.459 73 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.217 73 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.217 73 G C 1.368 176.243 174.900 -0.041 0.000 1.183 73 G CA 0.462 45.544 45.100 -0.031 0.000 0.776 73 G HN 0.164 nan 8.290 nan 0.000 0.552 74 F N 0.901 120.801 119.950 -0.084 0.000 2.134 74 F HA -0.007 4.520 4.527 -0.000 0.000 0.299 74 F C 3.027 178.805 175.800 -0.036 0.000 1.097 74 F CA 1.218 59.142 58.000 -0.128 0.000 1.264 74 F CB -0.954 37.814 39.000 -0.386 0.000 1.001 74 F HN 0.176 nan 8.300 nan 0.000 0.479 75 Q N -0.845 119.020 119.800 0.107 0.000 2.135 75 Q HA -0.230 4.110 4.340 -0.001 0.000 0.204 75 Q C 2.193 178.278 176.000 0.142 0.000 0.981 75 Q CA 1.842 57.738 55.803 0.155 0.000 0.856 75 Q CB -0.532 28.284 28.738 0.130 0.000 0.902 75 Q HN 0.460 nan 8.270 nan 0.000 0.425 76 F N 0.870 120.844 119.950 0.040 0.000 2.102 76 F HA -0.202 4.324 4.527 -0.001 0.000 0.298 76 F C 1.775 177.606 175.800 0.051 0.000 1.105 76 F CA 1.343 59.367 58.000 0.041 0.000 1.239 76 F CB -0.102 38.921 39.000 0.038 0.000 0.991 76 F HN -0.032 nan 8.300 nan 0.000 0.474 77 I N 0.123 120.750 120.570 0.094 0.000 2.226 77 I HA -0.310 3.859 4.170 -0.001 0.000 0.245 77 I C 2.352 178.423 176.117 -0.077 0.000 1.100 77 I CA 1.517 62.818 61.300 0.002 0.000 1.374 77 I CB -0.552 37.542 38.000 0.157 0.000 1.057 77 I HN 0.173 nan 8.210 nan 0.000 0.413 78 I N 0.932 121.500 120.570 -0.003 0.000 2.142 78 I HA -0.307 3.863 4.170 -0.001 0.000 0.240 78 I C 2.255 178.327 176.117 -0.074 0.000 1.078 78 I CA 1.485 62.776 61.300 -0.015 0.000 1.343 78 I CB -0.595 37.435 38.000 0.049 0.000 1.046 78 I HN 0.268 nan 8.210 nan 0.000 0.405 79 N N 0.845 119.486 118.700 -0.098 0.000 2.120 79 N HA -0.214 4.525 4.740 -0.001 0.000 0.188 79 N C 1.640 177.028 175.510 -0.204 0.000 1.024 79 N CA 1.413 54.391 53.050 -0.120 0.000 0.852 79 N CB -0.737 37.699 38.487 -0.085 0.000 1.003 79 N HN 0.325 nan 8.380 nan 0.000 0.424 80 N N 0.001 118.461 118.700 -0.401 0.000 2.459 80 N HA -0.025 4.715 4.740 -0.001 0.000 0.181 80 N C 0.651 176.033 175.510 -0.213 0.000 1.046 80 N CA 0.959 53.759 53.050 -0.416 0.000 0.904 80 N CB -0.114 37.856 38.487 -0.862 0.000 0.964 80 N HN 0.292 nan 8.380 nan 0.000 0.444 81 G N -1.720 106.983 108.800 -0.161 0.000 2.147 81 G HA2 0.005 3.964 3.960 -0.001 0.000 0.244 81 G HA3 0.005 3.964 3.960 -0.001 0.000 0.244 81 G C 0.397 175.260 174.900 -0.061 0.000 1.005 81 G CA 0.405 45.454 45.100 -0.085 0.000 0.713 81 G HN 0.918 nan 8.290 nan 0.000 0.515 82 G N -1.666 107.090 108.800 -0.073 0.000 2.369 82 G HA2 0.498 4.458 3.960 -0.001 0.000 0.295 82 G HA3 0.498 4.458 3.960 -0.001 0.000 0.295 82 G C -1.342 173.582 174.900 0.040 0.000 1.298 82 G CA -0.005 45.092 45.100 -0.005 0.000 0.940 82 G HN 1.529 nan 8.290 nan 0.000 0.536 83 I N 0.070 120.703 120.570 0.105 0.000 2.686 83 I HA 0.627 4.797 4.170 -0.001 0.000 0.295 83 I C -0.282 175.945 176.117 0.184 0.000 1.114 83 I CA -1.002 60.394 61.300 0.160 0.000 1.038 83 I CB 2.097 40.176 38.000 0.132 0.000 1.238 83 I HN 0.685 nan 8.210 nan 0.000 0.420 84 N N 2.419 121.240 118.700 0.202 0.000 2.379 84 N HA 0.356 5.095 4.740 -0.001 0.000 0.260 84 N C -0.675 174.870 175.510 0.058 0.000 1.254 84 N CA -0.010 53.167 53.050 0.212 0.000 0.958 84 N CB 0.966 39.610 38.487 0.261 0.000 1.208 84 N HN 0.701 nan 8.380 nan 0.000 0.532 85 T N -1.660 112.838 114.554 -0.093 0.000 2.882 85 T HA 0.162 4.512 4.350 -0.001 0.000 0.287 85 T C 1.170 175.826 174.700 -0.074 0.000 1.014 85 T CA -0.414 61.590 62.100 -0.159 0.000 1.049 85 T CB 1.141 69.795 68.868 -0.356 0.000 1.001 85 T HN 0.497 nan 8.240 nan 0.000 0.525 86 E N 1.542 121.696 120.200 -0.075 0.000 2.070 86 E HA -0.148 4.202 4.350 -0.001 0.000 0.197 86 E C 2.291 178.885 176.600 -0.010 0.000 1.004 86 E CA 2.003 58.376 56.400 -0.044 0.000 0.805 86 E CB -0.931 28.738 29.700 -0.052 0.000 0.744 86 E HN 0.834 nan 8.360 nan 0.000 0.451 87 A N 0.525 123.321 122.820 -0.041 0.000 1.908 87 A HA -0.221 4.098 4.320 -0.001 0.000 0.218 87 A C 1.994 179.568 177.584 -0.017 0.000 1.181 87 A CA 1.900 53.919 52.037 -0.030 0.000 0.627 87 A CB -0.678 18.289 19.000 -0.056 0.000 0.818 87 A HN 0.289 nan 8.150 nan 0.000 0.445 88 N N -2.129 116.548 118.700 -0.038 0.000 2.300 88 N HA -0.032 4.707 4.740 -0.001 0.000 0.179 88 N C -0.263 175.284 175.510 0.062 0.000 1.016 88 N CA 0.886 53.931 53.050 -0.007 0.000 0.876 88 N CB -0.097 38.370 38.487 -0.033 0.000 0.979 88 N HN 0.468 nan 8.380 nan 0.000 0.432 89 Y N 1.685 121.967 120.300 -0.031 0.000 2.748 89 Y HA 0.414 4.963 4.550 -0.000 0.000 0.359 89 Y C -2.610 173.282 175.900 -0.013 0.000 1.030 89 Y CA -3.513 54.579 58.100 -0.014 0.000 1.169 89 Y CB 0.602 39.058 38.460 -0.006 0.000 1.127 89 Y HN -0.056 nan 8.280 nan 0.000 0.644 90 P HA 0.060 nan 4.420 nan 0.000 0.274 90 P C -1.102 176.298 177.300 0.166 0.000 1.237 90 P CA 0.006 63.195 63.100 0.149 0.000 0.793 90 P CB 0.787 32.544 31.700 0.095 0.000 0.977 91 Y N 1.303 121.604 120.300 0.003 0.000 2.336 91 Y HA 0.277 4.827 4.550 0.000 0.000 0.335 91 Y C 1.267 177.182 175.900 0.026 0.000 1.046 91 Y CA 0.486 58.578 58.100 -0.013 0.000 1.198 91 Y CB 0.593 39.049 38.460 -0.006 0.000 1.182 91 Y HN 0.416 nan 8.280 nan 0.000 0.502 92 T N 1.867 116.078 114.554 -0.571 0.000 3.040 92 T HA 0.384 4.734 4.350 -0.001 0.000 0.266 92 T C 1.023 175.378 174.700 -0.574 0.000 1.005 92 T CA 0.160 62.008 62.100 -0.418 0.000 0.906 92 T CB -0.209 68.542 68.868 -0.195 0.000 1.082 92 T HN 1.318 nan 8.240 nan 0.000 0.531 93 A N 0.582 122.685 122.820 -1.194 0.000 2.816 93 A HA -0.174 4.145 4.320 -0.001 0.000 0.270 93 A C 0.083 177.513 177.584 -0.256 0.000 1.413 93 A CA 1.439 53.085 52.037 -0.653 0.000 0.866 93 A CB -2.343 16.495 19.000 -0.269 0.000 1.032 93 A HN 0.770 nan 8.150 nan 0.000 0.642 94 E N -0.759 119.296 120.200 -0.242 0.000 2.356 94 E HA 0.423 4.772 4.350 -0.001 0.000 0.275 94 E C -0.655 175.905 176.600 -0.068 0.000 0.904 94 E CA -0.919 55.417 56.400 -0.106 0.000 0.757 94 E CB 1.308 30.955 29.700 -0.088 0.000 1.232 94 E HN 0.537 nan 8.360 nan 0.000 0.442 95 E N 0.840 121.028 120.200 -0.019 0.000 2.360 95 E HA 0.392 4.742 4.350 -0.001 0.000 0.269 95 E C -0.166 176.436 176.600 0.004 0.000 1.022 95 E CA -0.145 56.258 56.400 0.004 0.000 0.887 95 E CB 1.073 30.786 29.700 0.021 0.000 0.990 95 E HN 0.532 nan 8.360 nan 0.000 0.426 96 G N 1.780 110.592 108.800 0.019 0.000 2.680 96 G HA2 0.200 4.160 3.960 -0.001 0.000 0.290 96 G HA3 0.200 4.160 3.960 -0.001 0.000 0.290 96 G C -0.977 173.952 174.900 0.048 0.000 1.355 96 G CA -0.714 44.406 45.100 0.032 0.000 0.903 96 G HN 0.368 nan 8.290 nan 0.000 0.474 97 Q N -0.518 119.310 119.800 0.046 0.000 2.337 97 Q HA 0.113 4.452 4.340 -0.001 0.000 0.270 97 Q C 0.290 176.341 176.000 0.086 0.000 1.002 97 Q CA -0.046 55.788 55.803 0.051 0.000 0.888 97 Q CB 1.568 30.327 28.738 0.035 0.000 1.222 97 Q HN 0.527 nan 8.270 nan 0.000 0.400 98 c N 4.459 123.114 118.600 0.093 0.000 2.601 98 c HA -0.023 4.547 4.570 -0.001 0.000 0.405 98 c C 0.700 174.865 174.090 0.126 0.000 1.441 98 c CA -0.434 55.982 56.329 0.145 0.000 1.555 98 c CB -1.149 41.435 42.510 0.124 0.000 2.450 98 c HN 0.665 nan 8.230 nan 0.000 0.614 99 N N 5.180 123.964 118.700 0.139 0.000 2.399 99 N HA 0.092 4.832 4.740 -0.001 0.000 0.259 99 N C 0.925 176.453 175.510 0.031 0.000 1.160 99 N CA 0.091 53.131 53.050 -0.017 0.000 0.946 99 N CB 0.480 38.796 38.487 -0.286 0.000 1.156 99 N HN 0.813 nan 8.380 nan 0.000 0.489 100 L N 2.356 123.602 121.223 0.039 0.000 2.083 100 L HA -0.150 4.189 4.340 -0.001 0.000 0.209 100 L C 1.504 178.400 176.870 0.044 0.000 1.083 100 L CA 0.885 55.761 54.840 0.060 0.000 0.752 100 L CB -0.162 41.925 42.059 0.046 0.000 0.899 100 L HN 0.408 nan 8.230 nan 0.000 0.433 101 D N 0.308 120.712 120.400 0.005 0.000 2.104 101 D HA -0.158 4.482 4.640 -0.001 0.000 0.194 101 D C 2.351 178.659 176.300 0.012 0.000 0.994 101 D CA 1.358 55.358 54.000 -0.000 0.000 0.830 101 D CB -0.154 40.631 40.800 -0.026 0.000 0.959 101 D HN 0.269 nan 8.370 nan 0.000 0.452 102 L N 0.264 121.467 121.223 -0.033 0.000 2.240 102 L HA -0.063 4.276 4.340 -0.001 0.000 0.211 102 L C 2.503 179.478 176.870 0.176 0.000 1.106 102 L CA 0.532 55.369 54.840 -0.005 0.000 0.793 102 L CB -0.312 41.557 42.059 -0.317 0.000 0.927 102 L HN 0.023 nan 8.230 nan 0.000 0.446 103 Q N -0.135 119.790 119.800 0.209 0.000 2.170 103 Q HA -0.226 4.113 4.340 -0.001 0.000 0.203 103 Q C 2.151 178.253 176.000 0.171 0.000 0.976 103 Q CA 1.222 57.187 55.803 0.270 0.000 0.858 103 Q CB 0.167 29.071 28.738 0.277 0.000 0.907 103 Q HN 0.409 nan 8.270 nan 0.000 0.433 104 Q N 0.528 120.396 119.800 0.113 0.000 2.378 104 Q HA 0.002 4.342 4.340 -0.001 0.000 0.205 104 Q C -0.317 175.721 176.000 0.063 0.000 0.954 104 Q CA 0.616 56.460 55.803 0.068 0.000 0.901 104 Q CB 0.374 29.138 28.738 0.044 0.000 0.981 104 Q HN 0.456 nan 8.270 nan 0.000 0.483 105 E N 1.116 121.380 120.200 0.106 0.000 2.105 105 E HA 0.138 4.487 4.350 -0.001 0.000 0.285 105 E C -0.742 175.960 176.600 0.170 0.000 1.055 105 E CA 0.005 56.480 56.400 0.125 0.000 0.843 105 E CB 0.564 30.405 29.700 0.234 0.000 1.067 105 E HN -0.216 nan 8.360 nan 0.000 0.398 106 K N 2.647 123.076 120.400 0.049 0.000 2.464 106 K HA 0.213 4.533 4.320 -0.001 0.000 0.252 106 K C -0.689 175.913 176.600 0.004 0.000 1.000 106 K CA -0.220 56.109 56.287 0.071 0.000 0.951 106 K CB 0.590 33.099 32.500 0.015 0.000 1.183 106 K HN 0.453 nan 8.250 nan 0.000 0.445 107 Y N 0.385 120.704 120.300 0.031 0.000 2.476 107 Y HA 0.178 4.728 4.550 -0.001 0.000 0.283 107 Y C 0.483 176.395 175.900 0.019 0.000 1.109 107 Y CA -0.086 58.029 58.100 0.025 0.000 1.246 107 Y CB 1.002 39.478 38.460 0.028 0.000 1.068 107 Y HN 0.138 nan 8.280 nan 0.000 0.552 108 V N 0.363 120.376 119.914 0.165 0.000 2.709 108 V HA 0.475 4.594 4.120 -0.001 0.000 0.308 108 V C -0.547 175.581 176.094 0.056 0.000 1.062 108 V CA -1.016 61.339 62.300 0.092 0.000 0.901 108 V CB 1.926 33.797 31.823 0.080 0.000 1.003 108 V HN 0.104 nan 8.190 nan 0.000 0.425 109 S N 5.037 120.753 115.700 0.027 0.000 2.566 109 S HA 0.916 5.385 4.470 -0.001 0.000 0.298 109 S C -0.730 173.856 174.600 -0.023 0.000 1.083 109 S CA -0.735 57.467 58.200 0.003 0.000 0.978 109 S CB 2.135 65.332 63.200 -0.006 0.000 1.073 109 S HN 0.877 nan 8.310 nan 0.000 0.491 110 I N -1.490 119.055 120.570 -0.042 0.000 3.002 110 I HA 0.623 4.793 4.170 -0.001 0.000 0.310 110 I C -0.546 175.483 176.117 -0.147 0.000 1.087 110 I CA -0.998 60.243 61.300 -0.098 0.000 1.017 110 I CB 1.931 39.885 38.000 -0.075 0.000 1.226 110 I HN 0.467 nan 8.210 nan 0.000 0.443 111 D N 0.727 120.955 120.400 -0.287 0.000 2.338 111 D HA 0.117 4.757 4.640 -0.001 0.000 0.208 111 D C 0.664 176.800 176.300 -0.272 0.000 0.997 111 D CA 1.041 54.811 54.000 -0.383 0.000 0.880 111 D CB 0.974 41.175 40.800 -1.000 0.000 0.980 111 D HN 0.750 nan 8.370 nan 0.000 0.509 112 T N -1.254 113.153 114.554 -0.245 0.000 2.663 112 T HA 0.381 4.730 4.350 -0.001 0.000 0.305 112 T C -2.112 172.512 174.700 -0.127 0.000 1.660 112 T CA -0.853 61.150 62.100 -0.161 0.000 0.976 112 T CB 0.583 69.344 68.868 -0.178 0.000 1.705 112 T HN 0.088 nan 8.240 nan 0.000 0.494 113 Y N -0.254 119.899 120.300 -0.245 0.000 2.588 113 Y HA 0.897 5.447 4.550 -0.001 0.000 0.343 113 Y C -1.136 174.539 175.900 -0.375 0.000 1.065 113 Y CA -0.965 56.898 58.100 -0.395 0.000 1.038 113 Y CB 1.509 39.714 38.460 -0.425 0.000 1.297 113 Y HN 0.715 nan 8.280 nan 0.000 0.467 114 E N 1.542 121.428 120.200 -0.524 0.000 2.340 114 E HA 0.328 4.678 4.350 -0.001 0.000 0.273 114 E C -1.457 174.869 176.600 -0.457 0.000 0.891 114 E CA -1.364 54.682 56.400 -0.590 0.000 0.757 114 E CB 1.854 31.151 29.700 -0.671 0.000 1.231 114 E HN 0.578 nan 8.360 nan 0.000 0.439 115 N N 1.110 119.693 118.700 -0.196 0.000 2.455 115 N HA 0.178 4.917 4.740 -0.001 0.000 0.280 115 N C -0.489 175.012 175.510 -0.015 0.000 1.055 115 N CA -0.295 52.734 53.050 -0.034 0.000 0.961 115 N CB 1.575 40.096 38.487 0.057 0.000 1.121 115 N HN 0.145 nan 8.380 nan 0.000 0.476 116 V N 3.874 123.832 119.914 0.074 0.000 2.572 116 V HA 0.102 4.222 4.120 -0.001 0.000 0.291 116 V C -1.751 174.409 176.094 0.110 0.000 1.039 116 V CA -1.145 61.234 62.300 0.132 0.000 1.055 116 V CB 0.203 32.119 31.823 0.156 0.000 0.969 116 V HN 0.526 nan 8.190 nan 0.000 0.482 117 P HA -0.015 nan 4.420 nan 0.000 0.261 117 P C -0.581 176.757 177.300 0.064 0.000 1.173 117 P CA 0.202 63.344 63.100 0.070 0.000 0.760 117 P CB -0.019 31.689 31.700 0.013 0.000 0.783 118 Y N 0.880 121.213 120.300 0.055 0.000 2.480 118 Y HA 0.134 4.684 4.550 -0.001 0.000 0.338 118 Y C 0.820 176.760 175.900 0.067 0.000 1.220 118 Y CA -0.979 57.154 58.100 0.056 0.000 1.430 118 Y CB -0.194 38.294 38.460 0.047 0.000 1.311 118 Y HN 0.321 nan 8.280 nan 0.000 0.575 119 N N 0.895 119.674 118.700 0.132 0.000 2.725 119 N HA -0.266 4.473 4.740 -0.001 0.000 0.251 119 N C -1.472 174.045 175.510 0.010 0.000 1.031 119 N CA 1.185 54.280 53.050 0.076 0.000 0.720 119 N CB -1.461 37.091 38.487 0.108 0.000 0.930 119 N HN 0.744 nan 8.380 nan 0.000 0.543 120 N N 0.163 118.892 118.700 0.048 0.000 2.675 120 N HA 0.140 4.879 4.740 -0.001 0.000 0.254 120 N C 0.438 176.040 175.510 0.154 0.000 1.224 120 N CA -0.287 52.811 53.050 0.080 0.000 0.777 120 N CB 0.724 39.232 38.487 0.036 0.000 1.256 120 N HN 0.180 nan 8.380 nan 0.000 0.531 121 E N 1.058 121.386 120.200 0.213 0.000 2.204 121 E HA -0.163 4.187 4.350 -0.001 0.000 0.195 121 E C 1.166 177.970 176.600 0.339 0.000 0.990 121 E CA 0.705 57.298 56.400 0.321 0.000 0.821 121 E CB 0.234 30.156 29.700 0.369 0.000 0.750 121 E HN 0.663 nan 8.360 nan 0.000 0.477 122 W N 1.321 122.680 121.300 0.099 0.000 2.379 122 W HA -0.160 4.500 4.660 -0.000 0.000 0.307 122 W C 2.131 178.701 176.519 0.085 0.000 1.200 122 W CA 1.519 58.901 57.345 0.063 0.000 1.297 122 W CB -0.078 29.399 29.460 0.029 0.000 1.140 122 W HN 0.035 nan 8.180 nan 0.000 0.507 123 A N 0.916 123.749 122.820 0.022 0.000 1.933 123 A HA -0.228 4.091 4.320 -0.001 0.000 0.218 123 A C 1.917 179.467 177.584 -0.056 0.000 1.175 123 A CA 1.715 53.708 52.037 -0.073 0.000 0.628 123 A CB -1.146 17.882 19.000 0.047 0.000 0.814 123 A HN 0.355 nan 8.150 nan 0.000 0.444 124 L N -0.113 121.125 121.223 0.025 0.000 2.017 124 L HA -0.202 4.137 4.340 -0.001 0.000 0.208 124 L C 2.518 179.425 176.870 0.061 0.000 1.073 124 L CA 2.658 57.505 54.840 0.011 0.000 0.745 124 L CB -0.864 41.158 42.059 -0.060 0.000 0.894 124 L HN 0.610 nan 8.230 nan 0.000 0.432 125 Q N -1.333 118.566 119.800 0.167 0.000 2.096 125 Q HA -0.222 4.118 4.340 -0.001 0.000 0.204 125 Q C 1.898 177.827 176.000 -0.118 0.000 0.982 125 Q CA 2.444 58.267 55.803 0.035 0.000 0.850 125 Q CB -0.109 28.471 28.738 -0.263 0.000 0.901 125 Q HN 0.591 nan 8.270 nan 0.000 0.422 126 T N 0.674 115.032 114.554 -0.327 0.000 2.684 126 T HA -0.184 4.166 4.350 -0.001 0.000 0.267 126 T C 1.771 176.486 174.700 0.025 0.000 1.036 126 T CA 1.464 63.414 62.100 -0.250 0.000 1.148 126 T CB -0.428 68.204 68.868 -0.394 0.000 0.863 126 T HN 0.493 nan 8.240 nan 0.000 0.436 127 A N 0.881 123.676 122.820 -0.041 0.000 1.877 127 A HA -0.039 4.280 4.320 -0.001 0.000 0.216 127 A C 2.585 180.157 177.584 -0.021 0.000 1.186 127 A CA 1.381 53.330 52.037 -0.147 0.000 0.620 127 A CB -0.985 17.873 19.000 -0.237 0.000 0.822 127 A HN 0.361 nan 8.150 nan 0.000 0.443 128 V N -0.052 119.936 119.914 0.123 0.000 2.515 128 V HA -0.211 3.909 4.120 -0.001 0.000 0.250 128 V C 2.935 179.297 176.094 0.446 0.000 1.058 128 V CA 1.635 64.121 62.300 0.311 0.000 1.064 128 V CB -1.154 30.946 31.823 0.461 0.000 0.675 128 V HN 0.602 nan 8.190 nan 0.000 0.461 129 A N -1.460 121.562 122.820 0.337 0.000 2.125 129 A HA -0.183 4.137 4.320 -0.001 0.000 0.219 129 A C 1.918 179.534 177.584 0.053 0.000 1.156 129 A CA 1.653 53.772 52.037 0.136 0.000 0.671 129 A CB -0.504 18.492 19.000 -0.006 0.000 0.794 129 A HN 0.640 nan 8.150 nan 0.000 0.459 130 Y N -0.967 119.491 120.300 0.263 0.000 2.535 130 Y HA 0.208 4.758 4.550 -0.001 0.000 0.266 130 Y C 0.955 176.794 175.900 -0.103 0.000 1.088 130 Y CA 0.599 58.802 58.100 0.172 0.000 1.285 130 Y CB 0.526 38.962 38.460 -0.041 0.000 1.166 130 Y HN 0.585 nan 8.280 nan 0.000 0.525 131 Q N -1.614 118.122 119.800 -0.106 0.000 2.776 131 Q HA 0.369 4.708 4.340 -0.001 0.000 0.289 131 Q C -3.330 172.428 176.000 -0.404 0.000 0.912 131 Q CA -2.334 53.054 55.803 -0.692 0.000 0.789 131 Q CB 1.980 30.438 28.738 -0.466 0.000 1.498 131 Q HN -0.266 nan 8.270 nan 0.000 0.408 132 P HA 0.114 nan 4.420 nan 0.000 0.267 132 P C -0.990 176.296 177.300 -0.023 0.000 1.200 132 P CA -0.090 62.956 63.100 -0.090 0.000 0.772 132 P CB 0.626 32.286 31.700 -0.066 0.000 0.855 133 V N 2.524 122.469 119.914 0.053 0.000 2.588 133 V HA 0.240 4.359 4.120 -0.001 0.000 0.304 133 V C 0.035 176.190 176.094 0.102 0.000 1.042 133 V CA -0.533 61.825 62.300 0.096 0.000 0.877 133 V CB 2.004 33.866 31.823 0.065 0.000 0.996 133 V HN 0.419 nan 8.190 nan 0.000 0.425 134 S N 3.580 119.386 115.700 0.176 0.000 2.531 134 S HA 0.592 5.062 4.470 -0.001 0.000 0.279 134 S C -0.109 174.532 174.600 0.069 0.000 1.305 134 S CA -0.406 57.870 58.200 0.126 0.000 1.058 134 S CB 1.113 64.438 63.200 0.207 0.000 0.899 134 S HN 0.953 nan 8.310 nan 0.000 0.493 135 V N -0.332 119.579 119.914 -0.004 0.000 3.114 135 V HA 1.027 5.147 4.120 -0.001 0.000 0.308 135 V C -0.592 175.465 176.094 -0.062 0.000 1.168 135 V CA -1.265 61.017 62.300 -0.030 0.000 1.015 135 V CB 1.540 33.316 31.823 -0.078 0.000 1.050 135 V HN 0.917 nan 8.190 nan 0.000 0.433 136 A N 3.293 126.085 122.820 -0.047 0.000 2.374 136 A HA 1.018 5.338 4.320 -0.001 0.000 0.317 136 A C -0.646 176.911 177.584 -0.045 0.000 1.094 136 A CA -0.504 51.489 52.037 -0.073 0.000 0.765 136 A CB 1.650 20.614 19.000 -0.060 0.000 1.268 136 A HN 2.183 nan 8.150 nan 0.000 0.438 137 L N -1.645 119.541 121.223 -0.062 0.000 2.654 137 L HA 0.723 5.063 4.340 -0.001 0.000 0.257 137 L C -0.792 176.012 176.870 -0.111 0.000 1.093 137 L CA -0.858 53.953 54.840 -0.047 0.000 0.903 137 L CB 1.770 43.826 42.059 -0.005 0.000 1.520 137 L HN 0.570 nan 8.230 nan 0.000 0.402 138 E N 1.139 121.273 120.200 -0.111 0.000 1.996 138 E HA 0.424 4.774 4.350 -0.001 0.000 0.280 138 E C -0.070 176.275 176.600 -0.425 0.000 1.092 138 E CA 0.199 56.511 56.400 -0.146 0.000 0.862 138 E CB 1.536 31.227 29.700 -0.015 0.000 1.066 138 E HN 0.737 nan 8.360 nan 0.000 0.396 139 A N 3.514 126.006 122.820 -0.546 0.000 2.431 139 A HA 0.328 4.648 4.320 -0.001 0.000 0.239 139 A C 1.568 178.953 177.584 -0.332 0.000 1.230 139 A CA 0.586 52.001 52.037 -1.036 0.000 0.928 139 A CB 0.399 18.775 19.000 -1.041 0.000 1.006 139 A HN 0.527 nan 8.150 nan 0.000 0.520 140 A N 0.182 122.919 122.820 -0.139 0.000 2.066 140 A HA 0.384 4.703 4.320 -0.001 0.000 0.218 140 A C 1.535 179.169 177.584 0.083 0.000 1.157 140 A CA 0.905 52.934 52.037 -0.013 0.000 0.670 140 A CB -0.739 18.261 19.000 -0.000 0.000 0.804 140 A HN 0.717 nan 8.150 nan 0.000 0.453 141 G N -2.557 106.330 108.800 0.146 0.000 2.483 141 G HA2 0.244 4.204 3.960 -0.001 0.000 0.248 141 G HA3 0.244 4.204 3.960 -0.001 0.000 0.248 141 G C 0.489 175.600 174.900 0.351 0.000 1.248 141 G CA 0.037 45.292 45.100 0.259 0.000 0.838 141 G HN 0.332 nan 8.290 nan 0.000 0.566 142 Y N 2.076 122.526 120.300 0.250 0.000 2.102 142 Y HA -0.310 4.239 4.550 -0.001 0.000 0.280 142 Y C 2.604 178.752 175.900 0.414 0.000 1.178 142 Y CA 2.731 61.014 58.100 0.305 0.000 1.146 142 Y CB -0.176 38.393 38.460 0.182 0.000 0.968 142 Y HN 0.691 nan 8.280 nan 0.000 0.504 143 N N -1.050 117.991 118.700 0.569 0.000 2.188 143 N HA -0.174 4.566 4.740 -0.001 0.000 0.184 143 N C 1.596 177.407 175.510 0.502 0.000 1.018 143 N CA 1.149 54.543 53.050 0.572 0.000 0.858 143 N CB -0.461 38.411 38.487 0.642 0.000 0.989 143 N HN 0.327 nan 8.380 nan 0.000 0.426 144 F N 2.080 122.183 119.950 0.255 0.000 2.113 144 F HA -0.115 4.412 4.527 -0.001 0.000 0.297 144 F C 2.358 178.322 175.800 0.274 0.000 1.103 144 F CA 1.339 59.280 58.000 -0.097 0.000 1.248 144 F CB -0.130 38.824 39.000 -0.077 0.000 0.999 144 F HN 0.009 nan 8.300 nan 0.000 0.475 145 Q N -0.736 119.371 119.800 0.511 0.000 2.135 145 Q HA -0.205 4.134 4.340 -0.001 0.000 0.204 145 Q C 1.608 177.691 176.000 0.139 0.000 0.981 145 Q CA 1.524 57.507 55.803 0.300 0.000 0.856 145 Q CB -0.618 28.099 28.738 -0.036 0.000 0.902 145 Q HN 0.623 nan 8.270 nan 0.000 0.425 146 H N -1.502 117.594 119.070 0.044 0.000 2.549 146 H HA 0.043 4.599 4.556 -0.001 0.000 0.279 146 H C -0.201 175.091 175.328 -0.060 0.000 1.018 146 H CA -0.428 55.574 56.048 -0.076 0.000 1.175 146 H CB 0.052 29.629 29.762 -0.309 0.000 1.485 146 H HN 0.175 nan 8.280 nan 0.000 0.543 147 Y N 3.015 123.252 120.300 -0.105 0.000 2.805 147 Y HA -0.156 4.394 4.550 -0.001 0.000 0.331 147 Y C 1.185 176.772 175.900 -0.522 0.000 1.241 147 Y CA 0.556 58.459 58.100 -0.328 0.000 1.546 147 Y CB 0.682 38.770 38.460 -0.620 0.000 1.248 147 Y HN 0.062 nan 8.280 nan 0.000 0.559 148 S N 1.681 116.790 115.700 -0.986 0.000 2.727 148 S HA 0.296 4.766 4.470 -0.001 0.000 0.249 148 S C 0.154 174.188 174.600 -0.943 0.000 1.079 148 S CA 0.211 57.913 58.200 -0.829 0.000 0.912 148 S CB -0.103 62.858 63.200 -0.398 0.000 0.861 148 S HN 0.917 nan 8.310 nan 0.000 0.484 149 S N -0.552 114.547 115.700 -1.002 0.000 2.567 149 S HA 0.700 5.170 4.470 -0.001 0.000 0.270 149 S C -0.032 174.382 174.600 -0.310 0.000 1.152 149 S CA -0.014 57.821 58.200 -0.608 0.000 0.835 149 S CB 0.928 63.945 63.200 -0.304 0.000 1.115 149 S HN 1.973 nan 8.310 nan 0.000 0.459 150 G N 0.834 109.587 108.800 -0.079 0.000 2.526 150 G HA2 0.022 3.982 3.960 -0.001 0.000 0.250 150 G HA3 0.022 3.982 3.960 -0.001 0.000 0.250 150 G C -1.095 173.909 174.900 0.172 0.000 1.289 150 G CA -0.448 44.677 45.100 0.041 0.000 0.947 150 G HN 1.340 nan 8.290 nan 0.000 0.517 151 I N 0.585 121.231 120.570 0.128 0.000 2.304 151 I HA 0.374 4.544 4.170 -0.001 0.000 0.291 151 I C 0.195 176.437 176.117 0.209 0.000 1.018 151 I CA -0.448 60.936 61.300 0.139 0.000 1.260 151 I CB 1.107 39.161 38.000 0.090 0.000 1.390 151 I HN 0.448 nan 8.210 nan 0.000 0.475 152 F N 6.355 126.337 119.950 0.052 0.000 2.506 152 F HA 0.106 4.632 4.527 -0.000 0.000 0.371 152 F C 1.362 177.212 175.800 0.084 0.000 1.078 152 F CA 0.028 58.045 58.000 0.028 0.000 1.195 152 F CB 0.736 39.602 39.000 -0.223 0.000 1.099 152 F HN 0.554 nan 8.300 nan 0.000 0.548 153 T N 2.226 116.499 114.554 -0.469 0.000 3.132 153 T HA 0.590 4.940 4.350 -0.001 0.000 0.274 153 T C 0.579 175.023 174.700 -0.427 0.000 1.011 153 T CA 0.035 61.964 62.100 -0.285 0.000 0.899 153 T CB -0.546 68.249 68.868 -0.122 0.000 1.089 153 T HN 1.243 nan 8.240 nan 0.000 0.543 154 G N 2.458 110.625 108.800 -1.055 0.000 2.526 154 G HA2 0.094 4.053 3.960 -0.001 0.000 0.250 154 G HA3 0.094 4.053 3.960 -0.001 0.000 0.250 154 G C -2.915 171.738 174.900 -0.413 0.000 1.289 154 G CA -0.661 44.068 45.100 -0.618 0.000 0.947 154 G HN 0.418 nan 8.290 nan 0.000 0.517 155 P HA 0.560 nan 4.420 nan 0.000 0.274 155 P C 0.168 177.618 177.300 0.251 0.000 1.231 155 P CA 0.537 63.686 63.100 0.082 0.000 0.790 155 P CB 0.924 32.688 31.700 0.108 0.000 0.951 156 c N -0.952 117.788 118.600 0.234 0.000 3.284 156 c HA 0.797 5.366 4.570 -0.001 0.000 0.338 156 c C 0.627 174.824 174.090 0.179 0.000 1.237 156 c CA -0.488 56.011 56.329 0.282 0.000 1.276 156 c CB 1.375 44.151 42.510 0.442 0.000 1.601 156 c HN 0.703 nan 8.230 nan 0.000 0.494 157 G N 0.596 109.480 108.800 0.139 0.000 2.489 157 G HA2 0.534 4.493 3.960 -0.001 0.000 0.271 157 G HA3 0.534 4.493 3.960 -0.001 0.000 0.271 157 G C 0.689 175.646 174.900 0.095 0.000 1.427 157 G CA 0.495 45.655 45.100 0.100 0.000 1.057 157 G HN 1.793 nan 8.290 nan 0.000 0.532 158 T N -3.595 111.003 114.554 0.074 0.000 3.170 158 T HA 0.580 4.930 4.350 -0.001 0.000 0.288 158 T C 0.700 175.431 174.700 0.052 0.000 0.992 158 T CA 0.578 62.721 62.100 0.072 0.000 0.909 158 T CB 0.146 69.061 68.868 0.079 0.000 1.133 158 T HN 0.856 nan 8.240 nan 0.000 0.530 159 A N 1.839 124.682 122.820 0.038 0.000 2.477 159 A HA 0.545 4.864 4.320 -0.001 0.000 0.246 159 A C 0.834 178.424 177.584 0.009 0.000 1.078 159 A CA -0.352 51.700 52.037 0.025 0.000 0.770 159 A CB -0.047 18.965 19.000 0.020 0.000 1.011 159 A HN 1.087 nan 8.150 nan 0.000 0.494 160 V N 1.028 120.948 119.914 0.010 0.000 2.135 160 V HA 0.218 4.338 4.120 -0.001 0.000 0.287 160 V C 0.181 176.255 176.094 -0.033 0.000 1.607 160 V CA 0.319 62.615 62.300 -0.007 0.000 1.585 160 V CB -0.880 30.952 31.823 0.014 0.000 1.470 160 V HN 0.844 nan 8.190 nan 0.000 0.513 161 D N -0.068 120.313 120.400 -0.033 0.000 2.349 161 D HA 0.085 4.724 4.640 -0.001 0.000 0.215 161 D C 0.520 176.827 176.300 0.011 0.000 1.016 161 D CA 0.467 54.452 54.000 -0.025 0.000 0.870 161 D CB -0.093 40.699 40.800 -0.014 0.000 0.917 161 D HN 0.708 nan 8.370 nan 0.000 0.524 162 H N -0.396 118.586 119.070 -0.147 0.000 2.947 162 H HA 0.636 5.191 4.556 -0.001 0.000 0.354 162 H C -1.523 173.690 175.328 -0.192 0.000 1.085 162 H CA -0.803 55.142 56.048 -0.172 0.000 1.253 162 H CB 1.650 31.277 29.762 -0.224 0.000 1.757 162 H HN 0.051 nan 8.280 nan 0.000 0.523 163 A N 4.151 126.558 122.820 -0.687 0.000 2.309 163 A HA 0.681 5.001 4.320 -0.001 0.000 0.298 163 A C -0.341 176.890 177.584 -0.589 0.000 1.165 163 A CA 0.213 51.962 52.037 -0.481 0.000 0.821 163 A CB 0.147 18.969 19.000 -0.297 0.000 1.102 163 A HN 0.806 nan 8.150 nan 0.000 0.500 164 V N -0.596 119.129 119.914 -0.314 0.000 3.084 164 V HA 0.915 5.034 4.120 -0.001 0.000 0.311 164 V C -0.349 175.681 176.094 -0.106 0.000 1.311 164 V CA -0.698 61.465 62.300 -0.228 0.000 1.062 164 V CB 1.436 33.169 31.823 -0.149 0.000 1.113 164 V HN 0.772 nan 8.190 nan 0.000 0.468 165 T N 1.570 116.099 114.554 -0.041 0.000 2.881 165 T HA 0.626 4.976 4.350 -0.001 0.000 0.291 165 T C -0.440 174.309 174.700 0.082 0.000 0.990 165 T CA -0.108 62.005 62.100 0.022 0.000 0.976 165 T CB 1.090 69.981 68.868 0.037 0.000 0.970 165 T HN 0.665 nan 8.240 nan 0.000 0.438 166 I N 3.496 124.111 120.570 0.074 0.000 2.452 166 I HA 0.139 4.308 4.170 -0.001 0.000 0.287 166 I C 1.310 177.556 176.117 0.215 0.000 1.079 166 I CA -0.218 61.164 61.300 0.138 0.000 1.387 166 I CB 1.010 39.032 38.000 0.037 0.000 1.404 166 I HN 0.538 nan 8.210 nan 0.000 0.522 167 V N 2.564 122.646 119.914 0.280 0.000 3.427 167 V HA 0.700 4.819 4.120 -0.001 0.000 0.305 167 V C 0.513 176.792 176.094 0.308 0.000 1.412 167 V CA 0.286 62.784 62.300 0.330 0.000 1.086 167 V CB -0.333 31.669 31.823 0.300 0.000 0.964 167 V HN 0.952 nan 8.190 nan 0.000 0.439 168 G N 0.052 109.005 108.800 0.256 0.000 2.327 168 G HA2 0.496 4.455 3.960 -0.001 0.000 0.291 168 G HA3 0.496 4.455 3.960 -0.001 0.000 0.291 168 G C -1.585 173.434 174.900 0.197 0.000 1.290 168 G CA -0.065 45.048 45.100 0.022 0.000 0.857 168 G HN 1.158 nan 8.290 nan 0.000 0.520 169 Y N -2.264 117.952 120.300 -0.141 0.000 2.689 169 Y HA 0.900 5.449 4.550 -0.001 0.000 0.333 169 Y C 0.196 175.796 175.900 -0.500 0.000 1.208 169 Y CA -0.588 57.365 58.100 -0.244 0.000 1.055 169 Y CB 1.204 39.504 38.460 -0.267 0.000 1.304 169 Y HN 1.917 nan 8.280 nan 0.000 0.455 170 G N -0.275 108.144 108.800 -0.635 0.000 2.490 170 G HA2 0.563 4.522 3.960 -0.001 0.000 0.308 170 G HA3 0.563 4.522 3.960 -0.001 0.000 0.308 170 G C -1.846 172.567 174.900 -0.811 0.000 1.286 170 G CA -0.655 44.124 45.100 -0.534 0.000 0.825 170 G HN 0.807 nan 8.290 nan 0.000 0.479 171 T N 0.640 115.016 114.554 -0.296 0.000 2.933 171 T HA 0.667 5.017 4.350 -0.001 0.000 0.305 171 T C -1.368 173.446 174.700 0.190 0.000 1.092 171 T CA -0.580 61.491 62.100 -0.049 0.000 1.008 171 T CB 2.282 71.130 68.868 -0.034 0.000 1.102 171 T HN 0.477 nan 8.240 nan 0.000 0.469 172 E N 0.724 121.078 120.200 0.256 0.000 2.263 172 E HA 0.494 4.843 4.350 -0.001 0.000 0.268 172 E C 0.332 176.991 176.600 0.099 0.000 0.884 172 E CA -0.894 55.607 56.400 0.169 0.000 0.766 172 E CB 1.848 31.654 29.700 0.177 0.000 1.196 172 E HN 1.030 nan 8.360 nan 0.000 0.416 173 G N 2.133 110.966 108.800 0.054 0.000 2.341 173 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.292 173 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.292 173 G C 0.916 175.836 174.900 0.033 0.000 1.021 173 G CA 0.858 45.979 45.100 0.034 0.000 0.905 173 G HN 1.166 nan 8.290 nan 0.000 0.508 174 G N -1.766 107.053 108.800 0.032 0.000 2.184 174 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.264 174 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.264 174 G C 0.331 175.247 174.900 0.027 0.000 0.975 174 G CA 0.528 45.640 45.100 0.021 0.000 0.642 174 G HN 1.245 nan 8.290 nan 0.000 0.536 175 I N 2.201 122.804 120.570 0.055 0.000 2.297 175 I HA 0.346 4.516 4.170 -0.001 0.000 0.291 175 I C -0.318 175.858 176.117 0.099 0.000 1.033 175 I CA -1.349 59.994 61.300 0.072 0.000 1.253 175 I CB 0.851 38.905 38.000 0.091 0.000 1.396 175 I HN -0.038 nan 8.210 nan 0.000 0.476 176 D N 7.054 127.462 120.400 0.014 0.000 2.345 176 D HA 0.380 5.019 4.640 -0.001 0.000 0.247 176 D C -0.370 175.901 176.300 -0.048 0.000 1.108 176 D CA 0.402 54.341 54.000 -0.101 0.000 0.894 176 D CB 1.155 41.837 40.800 -0.198 0.000 1.203 176 D HN 0.470 nan 8.370 nan 0.000 0.430 177 Y N -1.936 118.288 120.300 -0.127 0.000 2.581 177 Y HA 0.663 5.212 4.550 -0.001 0.000 0.345 177 Y C -1.340 174.466 175.900 -0.157 0.000 1.036 177 Y CA -1.642 56.403 58.100 -0.093 0.000 1.042 177 Y CB 0.661 39.154 38.460 0.056 0.000 1.289 177 Y HN 0.281 nan 8.280 nan 0.000 0.471 178 W N 2.168 123.670 121.300 0.337 0.000 2.449 178 W HA 0.722 5.381 4.660 -0.000 0.000 0.331 178 W C -0.888 175.857 176.519 0.376 0.000 1.119 178 W CA -0.876 56.644 57.345 0.292 0.000 1.240 178 W CB 1.461 31.050 29.460 0.215 0.000 1.251 178 W HN 0.350 nan 8.180 nan 0.000 0.576 179 I N 3.084 123.994 120.570 0.566 0.000 2.315 179 I HA 0.270 4.440 4.170 -0.001 0.000 0.291 179 I C -0.428 175.912 176.117 0.371 0.000 1.006 179 I CA -0.822 60.721 61.300 0.404 0.000 1.265 179 I CB 0.572 38.732 38.000 0.266 0.000 1.387 179 I HN -0.021 nan 8.210 nan 0.000 0.475 180 V N 6.949 127.074 119.914 0.353 0.000 2.417 180 V HA 0.270 4.390 4.120 -0.001 0.000 0.291 180 V C 0.079 176.377 176.094 0.340 0.000 1.024 180 V CA -0.792 61.683 62.300 0.292 0.000 0.861 180 V CB 1.988 33.944 31.823 0.222 0.000 0.985 180 V HN 0.633 nan 8.190 nan 0.000 0.436 181 K N 4.591 125.138 120.400 0.246 0.000 2.267 181 K HA 0.311 4.631 4.320 -0.001 0.000 0.282 181 K C -0.224 176.307 176.600 -0.115 0.000 1.078 181 K CA -0.383 55.924 56.287 0.034 0.000 0.903 181 K CB 0.494 33.055 32.500 0.102 0.000 1.111 181 K HN 0.668 nan 8.250 nan 0.000 0.475 182 N N 0.906 119.484 118.700 -0.203 0.000 2.458 182 N HA 0.142 4.881 4.740 -0.001 0.000 0.271 182 N C -0.412 174.868 175.510 -0.383 0.000 1.210 182 N CA -0.376 52.450 53.050 -0.374 0.000 0.978 182 N CB 1.474 39.587 38.487 -0.623 0.000 1.206 182 N HN 0.573 nan 8.380 nan 0.000 0.536 183 S N -0.053 115.341 115.700 -0.511 0.000 2.526 183 S HA 0.241 4.711 4.470 -0.001 0.000 0.245 183 S C -0.163 174.247 174.600 -0.316 0.000 1.103 183 S CA -0.665 57.238 58.200 -0.495 0.000 1.095 183 S CB -0.464 62.273 63.200 -0.772 0.000 0.826 183 S HN 0.526 nan 8.310 nan 0.000 0.468 184 W N 2.302 123.407 121.300 -0.325 0.000 3.067 184 W HA 0.570 5.230 4.660 -0.001 0.000 0.417 184 W C 1.185 177.619 176.519 -0.142 0.000 1.029 184 W CA -0.462 56.713 57.345 -0.284 0.000 1.992 184 W CB -0.646 28.558 29.460 -0.426 0.000 1.122 184 W HN 0.708 nan 8.180 nan 0.000 0.681 185 G N 0.585 109.415 108.800 0.050 0.000 2.828 185 G HA2 -0.296 3.664 3.960 -0.001 0.000 0.463 185 G HA3 -0.296 3.664 3.960 -0.001 0.000 0.463 185 G C 0.836 175.793 174.900 0.095 0.000 1.394 185 G CA 0.037 45.165 45.100 0.048 0.000 0.862 185 G HN 0.151 nan 8.290 nan 0.000 0.540 186 T N -3.037 111.561 114.554 0.073 0.000 3.118 186 T HA 0.103 4.453 4.350 -0.001 0.000 0.260 186 T C 2.284 177.045 174.700 0.100 0.000 1.139 186 T CA 2.221 64.371 62.100 0.083 0.000 1.085 186 T CB -0.295 68.612 68.868 0.064 0.000 0.934 186 T HN 1.854 nan 8.240 nan 0.000 0.518 187 T N -3.147 111.475 114.554 0.114 0.000 3.100 187 T HA 0.128 4.477 4.350 -0.001 0.000 0.253 187 T C 0.142 174.925 174.700 0.140 0.000 1.118 187 T CA -0.817 61.338 62.100 0.090 0.000 1.058 187 T CB -0.472 68.431 68.868 0.058 0.000 0.953 187 T HN 0.601 nan 8.240 nan 0.000 0.515 188 W N 1.852 123.168 121.300 0.027 0.000 2.438 188 W HA 0.525 5.184 4.660 -0.000 0.000 0.324 188 W C 0.879 177.437 176.519 0.065 0.000 1.119 188 W CA 0.699 58.080 57.345 0.060 0.000 1.221 188 W CB 0.847 30.422 29.460 0.192 0.000 1.253 188 W HN 0.611 nan 8.180 nan 0.000 0.555 189 G N 3.476 111.749 108.800 -0.877 0.000 2.564 189 G HA2 -0.320 3.640 3.960 -0.001 0.000 0.273 189 G HA3 -0.320 3.640 3.960 -0.001 0.000 0.273 189 G C -0.406 174.266 174.900 -0.380 0.000 1.242 189 G CA 0.111 44.675 45.100 -0.894 0.000 0.951 189 G HN 0.695 nan 8.290 nan 0.000 0.564 190 E N 2.066 122.177 120.200 -0.147 0.000 1.856 190 E HA 0.375 4.725 4.350 -0.001 0.000 0.263 190 E C 0.133 176.806 176.600 0.121 0.000 1.137 190 E CA 0.239 56.623 56.400 -0.027 0.000 1.007 190 E CB -0.189 29.528 29.700 0.028 0.000 1.117 190 E HN 0.521 nan 8.360 nan 0.000 0.438 191 E N 1.090 121.333 120.200 0.072 0.000 2.238 191 E HA -0.318 4.032 4.350 -0.001 0.000 0.219 191 E C 0.801 177.501 176.600 0.167 0.000 1.275 191 E CA 0.342 56.818 56.400 0.126 0.000 0.714 191 E CB -1.265 28.517 29.700 0.136 0.000 1.154 191 E HN 0.998 nan 8.360 nan 0.000 0.363 192 G N -1.663 107.228 108.800 0.151 0.000 2.213 192 G HA2 -0.312 3.647 3.960 -0.001 0.000 0.226 192 G HA3 -0.312 3.647 3.960 -0.001 0.000 0.226 192 G C -0.111 174.800 174.900 0.018 0.000 0.992 192 G CA 0.130 45.284 45.100 0.089 0.000 0.632 192 G HN 0.287 nan 8.290 nan 0.000 0.511 193 Y N -0.051 120.382 120.300 0.222 0.000 2.534 193 Y HA 0.825 5.374 4.550 -0.000 0.000 0.329 193 Y C 0.549 176.549 175.900 0.167 0.000 1.154 193 Y CA -0.771 57.454 58.100 0.207 0.000 1.192 193 Y CB 1.669 40.209 38.460 0.135 0.000 1.275 193 Y HN 0.242 nan 8.280 nan 0.000 0.491 194 M N 1.611 121.393 119.600 0.304 0.000 2.446 194 M HA 0.541 5.021 4.480 -0.001 0.000 0.294 194 M C -1.721 174.631 176.300 0.086 0.000 1.158 194 M CA -0.612 54.694 55.300 0.010 0.000 0.899 194 M CB 1.825 34.218 32.600 -0.343 0.000 1.687 194 M HN 0.692 nan 8.290 nan 0.000 0.455 195 R N 4.092 124.620 120.500 0.046 0.000 2.229 195 R HA 0.644 4.984 4.340 -0.001 0.000 0.328 195 R C -0.939 175.423 176.300 0.105 0.000 1.009 195 R CA -0.365 55.781 56.100 0.077 0.000 0.864 195 R CB 1.526 31.705 30.300 -0.203 0.000 1.085 195 R HN 0.724 nan 8.270 nan 0.000 0.453 196 I N 1.459 122.193 120.570 0.273 0.000 2.608 196 I HA 0.172 4.342 4.170 -0.001 0.000 0.295 196 I C -0.349 175.992 176.117 0.373 0.000 1.049 196 I CA -0.863 60.633 61.300 0.327 0.000 1.063 196 I CB 2.028 40.246 38.000 0.365 0.000 1.248 196 I HN 0.563 nan 8.210 nan 0.000 0.424 197 Q N 6.446 126.420 119.800 0.290 0.000 2.315 197 Q HA 0.071 4.410 4.340 -0.001 0.000 0.289 197 Q C -0.607 175.496 176.000 0.170 0.000 1.044 197 Q CA 0.465 56.384 55.803 0.193 0.000 0.920 197 Q CB 0.707 29.524 28.738 0.131 0.000 1.214 197 Q HN 0.600 nan 8.270 nan 0.000 0.392 198 R N 2.674 123.141 120.500 -0.056 0.000 2.854 198 R HA 0.246 4.585 4.340 -0.001 0.000 0.271 198 R C -0.677 175.548 176.300 -0.125 0.000 0.996 198 R CA -0.402 55.526 56.100 -0.287 0.000 0.961 198 R CB 0.970 30.634 30.300 -1.061 0.000 1.182 198 R HN 0.867 nan 8.270 nan 0.000 0.479 199 N N 1.184 119.855 118.700 -0.048 0.000 2.756 199 N HA -0.140 4.600 4.740 -0.001 0.000 0.248 199 N C 0.438 175.973 175.510 0.042 0.000 1.062 199 N CA 1.195 54.248 53.050 0.004 0.000 0.696 199 N CB -1.385 37.067 38.487 -0.058 0.000 0.946 199 N HN 0.512 nan 8.380 nan 0.000 0.548 200 V N -3.460 116.509 119.914 0.092 0.000 3.644 200 V HA 0.555 4.674 4.120 -0.001 0.000 0.267 200 V C 1.291 177.439 176.094 0.089 0.000 1.277 200 V CA 1.022 63.374 62.300 0.087 0.000 1.096 200 V CB 0.248 32.135 31.823 0.107 0.000 0.828 200 V HN 0.819 nan 8.190 nan 0.000 0.446 201 G N -0.791 108.074 108.800 0.108 0.000 2.707 201 G HA2 0.377 4.337 3.960 -0.001 0.000 0.686 201 G HA3 0.377 4.337 3.960 -0.001 0.000 0.686 201 G C 0.555 175.519 174.900 0.107 0.000 1.315 201 G CA -0.279 44.879 45.100 0.097 0.000 0.832 201 G HN 2.111 nan 8.290 nan 0.000 0.573 202 G N -1.492 107.364 108.800 0.093 0.000 2.591 202 G HA2 -0.011 3.949 3.960 -0.001 0.000 0.298 202 G HA3 -0.011 3.949 3.960 -0.001 0.000 0.298 202 G C 1.850 176.819 174.900 0.116 0.000 1.195 202 G CA 2.714 47.871 45.100 0.095 0.000 0.989 202 G HN 2.540 nan 8.290 nan 0.000 0.551 203 V N 0.089 120.077 119.914 0.123 0.000 3.510 203 V HA 0.487 4.607 4.120 -0.001 0.000 0.270 203 V C 1.736 177.913 176.094 0.138 0.000 1.201 203 V CA 1.121 63.501 62.300 0.133 0.000 1.166 203 V CB -1.092 30.804 31.823 0.122 0.000 0.825 203 V HN 2.785 nan 8.190 nan 0.000 0.484 204 G N 0.244 109.139 108.800 0.157 0.000 2.814 204 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.677 204 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.677 204 G C -0.523 174.497 174.900 0.201 0.000 1.429 204 G CA 0.043 45.266 45.100 0.205 0.000 0.868 204 G HN 0.956 nan 8.290 nan 0.000 0.553 205 Q N -0.686 119.267 119.800 0.255 0.000 2.263 205 Q HA 0.357 4.696 4.340 -0.001 0.000 0.289 205 Q C 1.401 177.556 176.000 0.258 0.000 1.061 205 Q CA 1.349 57.306 55.803 0.256 0.000 0.927 205 Q CB -0.501 28.424 28.738 0.313 0.000 1.154 205 Q HN 1.858 nan 8.270 nan 0.000 0.378 206 c N 2.662 121.405 118.600 0.238 0.000 4.297 206 c HA -0.165 4.404 4.570 -0.001 0.000 0.290 206 c C 1.306 175.473 174.090 0.128 0.000 1.444 206 c CA 0.594 57.046 56.329 0.206 0.000 1.982 206 c CB -2.523 40.153 42.510 0.276 0.000 1.276 206 c HN 1.413 nan 8.230 nan 0.000 0.797 207 G N -0.662 108.215 108.800 0.127 0.000 2.136 207 G HA2 -0.337 3.623 3.960 -0.001 0.000 0.242 207 G HA3 -0.337 3.623 3.960 -0.001 0.000 0.242 207 G C 0.525 175.471 174.900 0.077 0.000 0.989 207 G CA 0.401 45.559 45.100 0.097 0.000 0.682 207 G HN 0.916 nan 8.290 nan 0.000 0.522 208 I N -0.027 120.592 120.570 0.082 0.000 2.530 208 I HA 0.021 4.191 4.170 -0.001 0.000 0.257 208 I C 2.444 178.539 176.117 -0.037 0.000 1.179 208 I CA 1.969 63.274 61.300 0.009 0.000 1.440 208 I CB 0.015 38.005 38.000 -0.016 0.000 1.087 208 I HN 0.415 nan 8.210 nan 0.000 0.440 209 A N -0.474 122.363 122.820 0.028 0.000 2.345 209 A HA 0.057 4.376 4.320 -0.001 0.000 0.225 209 A C 1.958 179.597 177.584 0.091 0.000 1.243 209 A CA -0.037 52.023 52.037 0.039 0.000 0.875 209 A CB -0.217 18.838 19.000 0.092 0.000 0.929 209 A HN 0.300 nan 8.150 nan 0.000 0.502 210 K N -0.273 120.183 120.400 0.093 0.000 2.116 210 K HA 0.025 4.345 4.320 -0.001 0.000 0.203 210 K C 0.850 177.521 176.600 0.118 0.000 1.052 210 K CA 1.056 57.416 56.287 0.122 0.000 0.952 210 K CB 0.090 32.647 32.500 0.093 0.000 0.729 210 K HN 0.245 nan 8.250 nan 0.000 0.446 211 K N 0.317 120.769 120.400 0.087 0.000 3.350 211 K HA 0.263 4.583 4.320 -0.001 0.000 0.167 211 K C -1.691 174.961 176.600 0.087 0.000 1.058 211 K CA -0.235 56.108 56.287 0.093 0.000 0.783 211 K CB 1.244 33.800 32.500 0.094 0.000 0.872 211 K HN 0.037 nan 8.250 nan 0.000 0.561 212 A N 1.084 123.958 122.820 0.089 0.000 2.301 212 A HA 0.712 5.031 4.320 -0.001 0.000 0.312 212 A C -0.311 177.358 177.584 0.143 0.000 1.182 212 A CA -0.341 51.752 52.037 0.093 0.000 0.826 212 A CB 0.792 19.823 19.000 0.051 0.000 1.134 212 A HN 0.471 nan 8.150 nan 0.000 0.501 213 S N 0.479 116.295 115.700 0.194 0.000 2.607 213 S HA 0.867 5.337 4.470 -0.001 0.000 0.273 213 S C -0.981 173.765 174.600 0.244 0.000 1.148 213 S CA -0.644 57.665 58.200 0.181 0.000 0.833 213 S CB 1.177 64.548 63.200 0.284 0.000 1.130 213 S HN 1.593 nan 8.310 nan 0.000 0.470 214 Y N -2.316 117.965 120.300 -0.031 0.000 2.581 214 Y HA 0.839 5.389 4.550 -0.001 0.000 0.337 214 Y C -3.411 172.099 175.900 -0.649 0.000 1.108 214 Y CA -2.524 55.407 58.100 -0.281 0.000 1.033 214 Y CB 0.992 39.370 38.460 -0.137 0.000 1.318 214 Y HN 0.544 nan 8.280 nan 0.000 0.459 215 P HA 0.309 nan 4.420 nan 0.000 0.282 215 P C -0.956 176.222 177.300 -0.202 0.000 1.249 215 P CA -0.346 62.392 63.100 -0.604 0.000 0.806 215 P CB 2.417 33.824 31.700 -0.488 0.000 0.984 216 V N 3.694 123.481 119.914 -0.212 0.000 2.495 216 V HA 0.389 4.509 4.120 -0.001 0.000 0.298 216 V C 0.305 176.210 176.094 -0.315 0.000 1.031 216 V CA -0.473 61.714 62.300 -0.189 0.000 0.871 216 V CB 1.591 33.303 31.823 -0.185 0.000 0.988 216 V HN 0.455 nan 8.190 nan 0.000 0.432 217 K N 3.189 123.424 120.400 -0.274 0.000 2.376 217 K HA 0.433 4.752 4.320 -0.001 0.000 0.257 217 K C -0.308 176.122 176.600 -0.284 0.000 0.939 217 K CA -0.685 55.410 56.287 -0.321 0.000 0.809 217 K CB 1.845 34.248 32.500 -0.161 0.000 1.121 217 K HN 0.540 nan 8.250 nan 0.000 0.425 218 Y N 1.076 121.193 120.300 -0.306 0.000 2.274 218 Y HA -0.131 4.419 4.550 -0.001 0.000 0.290 218 Y C 0.372 175.999 175.900 -0.454 0.000 1.145 218 Y CA 0.872 58.664 58.100 -0.514 0.000 1.203 218 Y CB -0.174 37.728 38.460 -0.931 0.000 0.984 218 Y HN 0.447 nan 8.280 nan 0.000 0.533 219 Y N -0.265 120.114 120.300 0.131 0.000 2.429 219 Y HA 0.380 4.930 4.550 -0.001 0.000 0.342 219 Y C 0.327 176.255 175.900 0.047 0.000 1.004 219 Y CA -1.899 56.250 58.100 0.082 0.000 1.075 219 Y CB 0.887 39.392 38.460 0.075 0.000 1.214 219 Y HN -0.142 nan 8.280 nan 0.000 0.455 220 N N 0.000 118.827 118.700 0.212 0.000 1.763 220 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 220 N CA 0.000 53.128 53.050 0.130 0.000 0.885 220 N CB 0.000 38.556 38.487 0.114 0.000 1.341 220 N HN 0.000 nan 8.380 nan 0.000 0.667