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 2gsj_1_A DATA FIRST_RESID 1 DATA SEQUENCE GGIVVYWGQN GGEGTLTSTc ESGLYQIVNI AFLSQFGGGR RPQINLAGHc DATA SEQUENCE DPANNGcRTV SDGIRAcQRR GIKVMLSIGG GAGSYSLSSV QDARSVADYI DATA SEQUENCE WNNFLGGRSS SRPLGDAVLD GVDFDIEHGG AYYDALARRL SEHNRGGKKV DATA SEQUENCE FLSAAPQcPF PDQSLNKALS TGLFDYVWVQ FYNNPQcEFN SGNPSNFRNS DATA SEQUENCE WNKWTSSFNA KFYVGLPASP EAAGSGYVPP QQLINQVLPF VKRSPKYGGV DATA SEQUENCE MLWDRFNDLK TKYSSKIKPS V 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 1 G C 0.000 174.929 174.900 0.048 0.000 0.946 1 G CA 0.000 45.122 45.100 0.037 0.000 0.502 2 G N -1.316 107.516 108.800 0.052 0.000 2.568 2 G HA2 0.676 4.634 3.960 -0.003 0.000 0.313 2 G HA3 0.676 4.634 3.960 -0.003 0.000 0.313 2 G C -0.989 174.028 174.900 0.194 0.000 1.227 2 G CA -0.822 44.356 45.100 0.130 0.000 0.979 2 G HN 0.654 nan 8.290 nan 0.000 0.486 3 I N 0.520 121.172 120.570 0.137 0.000 2.404 3 I HA 0.365 4.533 4.170 -0.003 0.000 0.293 3 I C -0.451 175.690 176.117 0.040 0.000 0.992 3 I CA -0.888 60.503 61.300 0.151 0.000 1.149 3 I CB 2.104 40.217 38.000 0.188 0.000 1.315 3 I HN 0.014 nan 8.210 nan 0.000 0.446 4 V N 6.812 126.641 119.914 -0.141 0.000 2.547 4 V HA 0.568 4.686 4.120 -0.003 0.000 0.299 4 V C -0.292 175.532 176.094 -0.450 0.000 1.040 4 V CA -0.695 61.297 62.300 -0.515 0.000 0.913 4 V CB 2.413 33.551 31.823 -1.141 0.000 0.992 4 V HN 0.492 nan 8.190 nan 0.000 0.449 5 V N 4.213 123.758 119.914 -0.615 0.000 2.971 5 V HA 0.589 4.707 4.120 -0.003 0.000 0.309 5 V C -1.736 174.011 176.094 -0.579 0.000 1.130 5 V CA -0.564 61.393 62.300 -0.572 0.000 0.964 5 V CB 2.457 33.690 31.823 -0.984 0.000 1.029 5 V HN 0.741 nan 8.190 nan 0.000 0.427 6 Y N 3.761 123.840 120.300 -0.369 0.000 2.308 6 Y HA 0.544 5.092 4.550 -0.003 0.000 0.329 6 Y C -0.339 175.360 175.900 -0.336 0.000 1.111 6 Y CA 0.303 58.213 58.100 -0.317 0.000 1.179 6 Y CB 1.548 39.840 38.460 -0.279 0.000 1.201 6 Y HN 0.777 nan 8.280 nan 0.000 0.483 7 W N 2.495 123.610 121.300 -0.309 0.000 2.915 7 W HA 0.590 5.247 4.660 -0.004 0.000 0.337 7 W C 0.128 176.498 176.519 -0.248 0.000 1.102 7 W CA -0.310 56.864 57.345 -0.284 0.000 1.224 7 W CB 1.975 31.261 29.460 -0.289 0.000 1.416 7 W HN 0.652 nan 8.180 nan 0.000 0.503 8 G N 2.503 110.571 108.800 -1.220 0.000 2.485 8 G HA2 -0.222 3.736 3.960 -0.003 0.000 0.181 8 G HA3 -0.222 3.736 3.960 -0.003 0.000 0.181 8 G C 0.509 175.087 174.900 -0.537 0.000 0.999 8 G CA -0.021 44.310 45.100 -1.282 0.000 0.721 8 G HN 0.417 nan 8.290 nan 0.000 0.486 9 Q N 0.309 119.858 119.800 -0.419 0.000 2.247 9 Q HA 0.235 4.573 4.340 -0.003 0.000 0.204 9 Q C -0.016 175.859 176.000 -0.209 0.000 0.872 9 Q CA 0.064 55.751 55.803 -0.193 0.000 0.951 9 Q CB 0.688 29.412 28.738 -0.023 0.000 1.099 9 Q HN 0.453 nan 8.270 nan 0.000 0.501 10 N N -0.507 118.008 118.700 -0.307 0.000 2.571 10 N HA 0.141 4.879 4.740 -0.003 0.000 0.286 10 N C 0.424 175.618 175.510 -0.526 0.000 1.138 10 N CA 0.016 52.839 53.050 -0.380 0.000 0.859 10 N CB 1.402 39.641 38.487 -0.414 0.000 1.414 10 N HN 0.075 nan 8.380 nan 0.000 0.529 11 G N 1.186 109.609 108.800 -0.628 0.000 2.586 11 G HA2 -0.109 3.849 3.960 -0.003 0.000 0.215 11 G HA3 -0.109 3.849 3.960 -0.003 0.000 0.215 11 G C 1.023 175.653 174.900 -0.450 0.000 1.128 11 G CA 0.760 45.344 45.100 -0.861 0.000 0.774 11 G HN 0.545 nan 8.290 nan 0.000 0.543 12 G N 0.443 109.095 108.800 -0.247 0.000 3.189 12 G HA2 0.157 4.115 3.960 -0.003 0.000 0.225 12 G HA3 0.157 4.115 3.960 -0.003 0.000 0.225 12 G C 1.124 176.194 174.900 0.283 0.000 1.159 12 G CA 0.464 45.579 45.100 0.025 0.000 0.763 12 G HN 0.629 nan 8.290 nan 0.000 0.549 13 E N 0.413 120.770 120.200 0.261 0.000 2.465 13 E HA 0.380 4.728 4.350 -0.003 0.000 0.191 13 E C 1.114 177.920 176.600 0.345 0.000 1.053 13 E CA 0.127 56.747 56.400 0.367 0.000 0.869 13 E CB -0.028 29.866 29.700 0.324 0.000 0.977 13 E HN 0.305 nan 8.360 nan 0.000 0.483 14 G N 1.583 110.586 108.800 0.338 0.000 2.782 14 G HA2 -0.299 3.659 3.960 -0.003 0.000 0.228 14 G HA3 -0.299 3.659 3.960 -0.003 0.000 0.228 14 G C 0.109 175.323 174.900 0.523 0.000 1.372 14 G CA -0.223 45.074 45.100 0.328 0.000 0.862 14 G HN 0.496 nan 8.290 nan 0.000 0.547 15 T N -1.623 113.106 114.554 0.292 0.000 2.828 15 T HA 0.480 4.829 4.350 -0.003 0.000 0.290 15 T C 1.714 176.288 174.700 -0.211 0.000 1.019 15 T CA 0.379 62.584 62.100 0.174 0.000 1.031 15 T CB 1.374 70.264 68.868 0.037 0.000 1.001 15 T HN 1.669 nan 8.240 nan 0.000 0.531 16 L N 1.489 122.212 121.223 -0.832 0.000 2.046 16 L HA 0.001 4.339 4.340 -0.003 0.000 0.208 16 L C 2.632 179.149 176.870 -0.588 0.000 1.077 16 L CA 2.120 56.150 54.840 -1.350 0.000 0.747 16 L CB -1.661 39.462 42.059 -1.561 0.000 0.896 16 L HN 0.978 nan 8.230 nan 0.000 0.432 17 T N -1.245 113.093 114.554 -0.359 0.000 2.635 17 T HA -0.244 4.104 4.350 -0.003 0.000 0.267 17 T C 2.079 176.691 174.700 -0.146 0.000 1.040 17 T CA 1.868 63.845 62.100 -0.205 0.000 1.156 17 T CB -0.503 68.287 68.868 -0.129 0.000 0.863 17 T HN 0.488 nan 8.240 nan 0.000 0.430 18 S N 0.087 115.724 115.700 -0.106 0.000 2.368 18 S HA -0.161 4.308 4.470 -0.003 0.000 0.225 18 S C 2.219 176.803 174.600 -0.027 0.000 1.030 18 S CA 1.949 60.123 58.200 -0.043 0.000 0.999 18 S CB -0.809 62.397 63.200 0.009 0.000 0.844 18 S HN 0.577 nan 8.310 nan 0.000 0.459 19 T N 0.921 115.439 114.554 -0.060 0.000 2.665 19 T HA -0.157 4.191 4.350 -0.003 0.000 0.268 19 T C 1.966 176.720 174.700 0.090 0.000 1.035 19 T CA 1.701 63.821 62.100 0.034 0.000 1.151 19 T CB -0.802 67.959 68.868 -0.178 0.000 0.862 19 T HN 0.528 nan 8.240 nan 0.000 0.438 20 c N 1.198 119.764 118.600 -0.057 0.000 2.457 20 c HA 0.030 4.598 4.570 -0.003 0.000 0.278 20 c C 2.723 176.789 174.090 -0.039 0.000 1.309 20 c CA 0.189 56.498 56.329 -0.033 0.000 1.735 20 c CB -0.965 41.482 42.510 -0.105 0.000 1.992 20 c HN 0.623 nan 8.230 nan 0.000 0.493 21 E N 1.384 121.550 120.200 -0.056 0.000 2.265 21 E HA -0.169 4.179 4.350 -0.003 0.000 0.196 21 E C 2.133 178.696 176.600 -0.062 0.000 0.996 21 E CA 1.403 57.770 56.400 -0.055 0.000 0.832 21 E CB -0.157 29.512 29.700 -0.051 0.000 0.756 21 E HN 0.810 nan 8.360 nan 0.000 0.491 22 S N -0.183 115.478 115.700 -0.065 0.000 2.440 22 S HA -0.103 4.365 4.470 -0.003 0.000 0.238 22 S C 1.866 176.368 174.600 -0.163 0.000 1.010 22 S CA 0.876 59.009 58.200 -0.112 0.000 0.972 22 S CB -0.388 62.727 63.200 -0.140 0.000 0.774 22 S HN 0.413 nan 8.310 nan 0.000 0.501 23 G N 0.832 109.539 108.800 -0.156 0.000 2.168 23 G HA2 -0.262 3.696 3.960 -0.003 0.000 0.263 23 G HA3 -0.262 3.696 3.960 -0.003 0.000 0.263 23 G C 0.545 175.301 174.900 -0.241 0.000 0.977 23 G CA 0.581 45.589 45.100 -0.154 0.000 0.659 23 G HN 0.574 nan 8.290 nan 0.000 0.533 24 L N -1.474 119.465 121.223 -0.473 0.000 2.341 24 L HA 0.287 4.625 4.340 -0.003 0.000 0.214 24 L C 0.848 177.366 176.870 -0.586 0.000 1.115 24 L CA 0.485 54.910 54.840 -0.692 0.000 0.820 24 L CB -0.044 41.293 42.059 -1.204 0.000 0.944 24 L HN 0.287 nan 8.230 nan 0.000 0.452 25 Y N -1.769 118.488 120.300 -0.072 0.000 2.485 25 Y HA 0.366 4.915 4.550 -0.003 0.000 0.345 25 Y C 0.685 176.518 175.900 -0.111 0.000 0.998 25 Y CA -1.039 57.000 58.100 -0.100 0.000 1.059 25 Y CB 1.375 39.754 38.460 -0.135 0.000 1.234 25 Y HN -0.264 nan 8.280 nan 0.000 0.461 26 Q N 1.169 120.994 119.800 0.042 0.000 2.373 26 Q HA 0.420 4.758 4.340 -0.003 0.000 0.210 26 Q C -0.608 175.318 176.000 -0.124 0.000 0.913 26 Q CA 0.737 56.516 55.803 -0.041 0.000 0.911 26 Q CB 0.832 29.551 28.738 -0.031 0.000 1.040 26 Q HN 0.620 nan 8.270 nan 0.000 0.521 27 I N -0.012 120.441 120.570 -0.196 0.000 2.656 27 I HA 0.367 4.536 4.170 -0.003 0.000 0.292 27 I C -1.235 174.660 176.117 -0.371 0.000 1.144 27 I CA -1.101 60.015 61.300 -0.307 0.000 1.038 27 I CB 2.646 40.367 38.000 -0.465 0.000 1.244 27 I HN -0.378 nan 8.210 nan 0.000 0.420 28 V N 4.780 124.497 119.914 -0.329 0.000 2.495 28 V HA 0.428 4.547 4.120 -0.003 0.000 0.298 28 V C -0.477 175.406 176.094 -0.352 0.000 1.031 28 V CA -0.783 61.285 62.300 -0.387 0.000 0.871 28 V CB 1.944 33.577 31.823 -0.318 0.000 0.988 28 V HN 0.617 nan 8.190 nan 0.000 0.432 29 N N 4.563 122.967 118.700 -0.493 0.000 2.425 29 N HA 0.495 5.233 4.740 -0.003 0.000 0.268 29 N C -0.538 174.848 175.510 -0.207 0.000 0.991 29 N CA -0.317 52.482 53.050 -0.418 0.000 0.931 29 N CB 2.073 40.017 38.487 -0.906 0.000 1.130 29 N HN 0.565 nan 8.380 nan 0.000 0.493 30 I N 1.585 122.123 120.570 -0.053 0.000 2.363 30 I HA 0.203 4.372 4.170 -0.003 0.000 0.292 30 I C 0.416 176.504 176.117 -0.049 0.000 1.075 30 I CA -0.462 60.880 61.300 0.070 0.000 1.333 30 I CB 0.529 38.610 38.000 0.136 0.000 1.415 30 I HN 0.364 nan 8.210 nan 0.000 0.502 31 A N 8.009 130.688 122.820 -0.235 0.000 2.256 31 A HA 0.825 5.143 4.320 -0.003 0.000 0.317 31 A C -0.933 176.377 177.584 -0.457 0.000 1.318 31 A CA -0.165 51.371 52.037 -0.834 0.000 0.894 31 A CB 0.159 18.345 19.000 -1.356 0.000 1.165 31 A HN 0.576 nan 8.150 nan 0.000 0.525 32 F N 0.428 120.432 119.950 0.090 0.000 2.686 32 F HA 0.391 4.916 4.527 -0.002 0.000 0.311 32 F C -0.431 175.397 175.800 0.048 0.000 1.128 32 F CA -0.793 57.254 58.000 0.077 0.000 0.946 32 F CB 1.877 40.923 39.000 0.076 0.000 1.336 32 F HN 0.380 nan 8.300 nan 0.000 0.457 33 L N 2.091 123.445 121.223 0.218 0.000 2.462 33 L HA 0.281 4.619 4.340 -0.003 0.000 0.283 33 L C 0.951 177.981 176.870 0.266 0.000 1.166 33 L CA 0.418 55.356 54.840 0.164 0.000 0.964 33 L CB 0.007 42.031 42.059 -0.058 0.000 1.294 33 L HN 0.665 nan 8.230 nan 0.000 0.449 34 S N 2.316 118.167 115.700 0.252 0.000 2.528 34 S HA 0.073 4.541 4.470 -0.003 0.000 0.219 34 S C 0.616 175.303 174.600 0.144 0.000 0.985 34 S CA -0.046 58.243 58.200 0.148 0.000 0.914 34 S CB -0.081 63.230 63.200 0.186 0.000 0.776 34 S HN 0.713 nan 8.310 nan 0.000 0.526 35 Q N -0.090 119.828 119.800 0.196 0.000 2.305 35 Q HA 0.614 4.952 4.340 -0.003 0.000 0.271 35 Q C -1.609 174.508 176.000 0.194 0.000 1.046 35 Q CA -1.035 54.827 55.803 0.099 0.000 0.798 35 Q CB 1.470 30.259 28.738 0.085 0.000 1.286 35 Q HN 0.439 nan 8.270 nan 0.000 0.435 36 F N 0.302 120.315 119.950 0.104 0.000 2.878 36 F HA 0.738 5.263 4.527 -0.003 0.000 0.322 36 F C -0.374 175.473 175.800 0.078 0.000 1.154 36 F CA -0.119 57.901 58.000 0.034 0.000 0.896 36 F CB 0.259 39.274 39.000 0.024 0.000 1.313 36 F HN 0.813 nan 8.300 nan 0.000 0.451 37 G N -0.202 108.767 108.800 0.282 0.000 2.733 37 G HA2 0.453 4.411 3.960 -0.003 0.000 0.686 37 G HA3 0.453 4.411 3.960 -0.003 0.000 0.686 37 G C 0.714 175.641 174.900 0.045 0.000 1.373 37 G CA 0.591 45.800 45.100 0.182 0.000 0.838 37 G HN 3.046 nan 8.290 nan 0.000 0.588 38 G N -0.948 107.868 108.800 0.027 0.000 2.155 38 G HA2 0.334 4.292 3.960 -0.003 0.000 0.257 38 G HA3 0.334 4.292 3.960 -0.003 0.000 0.257 38 G C 1.881 176.777 174.900 -0.007 0.000 0.983 38 G CA 1.087 46.186 45.100 -0.001 0.000 0.676 38 G HN 3.191 nan 8.290 nan 0.000 0.528 39 G N -1.408 107.392 108.800 -0.000 0.000 2.175 39 G HA2 -0.243 3.716 3.960 -0.003 0.000 0.244 39 G HA3 -0.243 3.716 3.960 -0.003 0.000 0.244 39 G C 0.484 175.378 174.900 -0.010 0.000 0.982 39 G CA 0.854 45.951 45.100 -0.006 0.000 0.641 39 G HN 1.108 nan 8.290 nan 0.000 0.527 40 R N 0.370 120.864 120.500 -0.010 0.000 2.679 40 R HA 0.318 4.656 4.340 -0.003 0.000 0.268 40 R C 0.991 177.276 176.300 -0.024 0.000 1.044 40 R CA -0.155 55.937 56.100 -0.014 0.000 1.105 40 R CB 0.435 30.724 30.300 -0.018 0.000 0.989 40 R HN 0.391 nan 8.270 nan 0.000 0.447 41 R N 3.656 124.143 120.500 -0.022 0.000 2.449 41 R HA 0.073 4.412 4.340 -0.003 0.000 0.296 41 R C -2.184 174.091 176.300 -0.042 0.000 1.047 41 R CA -1.293 54.785 56.100 -0.038 0.000 1.018 41 R CB 0.380 30.676 30.300 -0.007 0.000 0.962 41 R HN 0.304 nan 8.270 nan 0.000 0.428 42 P HA 0.036 nan 4.420 nan 0.000 0.271 42 P C -1.216 176.130 177.300 0.077 0.000 1.216 42 P CA 0.072 63.117 63.100 -0.091 0.000 0.776 42 P CB 0.935 32.283 31.700 -0.587 0.000 0.881 43 Q N 1.670 121.573 119.800 0.172 0.000 2.315 43 Q HA 0.438 4.776 4.340 -0.003 0.000 0.273 43 Q C -0.157 175.990 176.000 0.245 0.000 1.053 43 Q CA -0.757 55.162 55.803 0.193 0.000 0.817 43 Q CB 2.572 31.390 28.738 0.134 0.000 1.326 43 Q HN 0.496 nan 8.270 nan 0.000 0.423 44 I N -0.875 119.854 120.570 0.265 0.000 2.677 44 I HA 0.557 4.725 4.170 -0.003 0.000 0.305 44 I C -0.088 176.146 176.117 0.195 0.000 0.988 44 I CA -0.568 60.882 61.300 0.250 0.000 1.260 44 I CB 1.223 39.395 38.000 0.286 0.000 1.410 44 I HN 0.358 nan 8.210 nan 0.000 0.523 45 N N 5.084 123.900 118.700 0.194 0.000 2.480 45 N HA 0.362 5.100 4.740 -0.003 0.000 0.289 45 N C -1.206 174.375 175.510 0.119 0.000 1.073 45 N CA -0.533 52.611 53.050 0.157 0.000 0.885 45 N CB 2.010 40.601 38.487 0.174 0.000 1.421 45 N HN 0.822 nan 8.380 nan 0.000 0.503 46 L N 3.408 124.673 121.223 0.071 0.000 3.141 46 L HA 0.399 4.737 4.340 -0.003 0.000 0.263 46 L C 1.211 178.088 176.870 0.012 0.000 1.312 46 L CA -0.172 54.666 54.840 -0.003 0.000 1.012 46 L CB -0.254 41.789 42.059 -0.027 0.000 1.408 46 L HN 0.786 nan 8.230 nan 0.000 0.559 47 A N 0.894 123.715 122.820 0.002 0.000 5.578 47 A HA -0.310 4.008 4.320 -0.003 0.000 0.312 47 A C 1.508 179.049 177.584 -0.071 0.000 1.861 47 A CA 1.215 53.222 52.037 -0.050 0.000 0.719 47 A CB -1.652 17.273 19.000 -0.125 0.000 1.323 47 A HN 0.588 nan 8.150 nan 0.000 0.387 48 G N -2.474 106.226 108.800 -0.167 0.000 2.848 48 G HA2 0.208 4.166 3.960 -0.003 0.000 0.208 48 G HA3 0.208 4.166 3.960 -0.003 0.000 0.208 48 G C 0.974 175.795 174.900 -0.133 0.000 1.152 48 G CA 1.208 46.219 45.100 -0.148 0.000 0.789 48 G HN 0.776 nan 8.290 nan 0.000 0.531 49 H N 0.002 119.028 119.070 -0.074 0.000 2.321 49 H HA -0.011 4.542 4.556 -0.004 0.000 0.300 49 H C 1.271 176.617 175.328 0.030 0.000 1.087 49 H CA 1.483 57.517 56.048 -0.023 0.000 1.319 49 H CB -0.080 29.639 29.762 -0.073 0.000 1.379 49 H HN 0.524 nan 8.280 nan 0.000 0.501 50 c N -1.075 117.617 118.600 0.154 0.000 3.303 50 c HA 0.350 4.918 4.570 -0.003 0.000 0.340 50 c C -1.091 173.051 174.090 0.086 0.000 1.274 50 c CA -1.420 54.978 56.329 0.115 0.000 1.234 50 c CB 1.921 44.513 42.510 0.136 0.000 1.532 50 c HN 0.296 nan 8.230 nan 0.000 0.483 51 D N 2.273 122.715 120.400 0.069 0.000 2.373 51 D HA 0.488 5.126 4.640 -0.003 0.000 0.227 51 D C -1.215 175.127 176.300 0.069 0.000 1.091 51 D CA -2.064 51.972 54.000 0.060 0.000 0.840 51 D CB 1.669 42.496 40.800 0.045 0.000 1.060 51 D HN 0.453 nan 8.370 nan 0.000 0.502 52 P HA 0.041 nan 4.420 nan 0.000 0.237 52 P C 0.174 177.520 177.300 0.077 0.000 1.178 52 P CA 0.005 63.161 63.100 0.093 0.000 0.766 52 P CB -0.052 31.721 31.700 0.121 0.000 0.876 53 A N 1.184 124.042 122.820 0.063 0.000 2.580 53 A HA -0.069 4.249 4.320 -0.003 0.000 0.244 53 A C 0.670 178.281 177.584 0.044 0.000 1.045 53 A CA 0.264 52.331 52.037 0.050 0.000 0.761 53 A CB -1.592 17.433 19.000 0.040 0.000 0.962 53 A HN 0.351 nan 8.150 nan 0.000 0.512 54 N N 2.103 120.827 118.700 0.041 0.000 2.686 54 N HA -0.184 4.554 4.740 -0.003 0.000 0.261 54 N C -0.402 175.127 175.510 0.031 0.000 1.001 54 N CA 0.465 53.534 53.050 0.032 0.000 0.764 54 N CB -0.876 37.626 38.487 0.025 0.000 0.898 54 N HN 0.844 nan 8.380 nan 0.000 0.544 55 N N -2.055 116.668 118.700 0.038 0.000 2.702 55 N HA -0.200 4.538 4.740 -0.003 0.000 0.255 55 N C 1.062 176.593 175.510 0.036 0.000 0.983 55 N CA 1.007 54.078 53.050 0.034 0.000 0.768 55 N CB -1.329 37.162 38.487 0.007 0.000 0.918 55 N HN 0.726 nan 8.380 nan 0.000 0.540 56 G N -1.439 107.389 108.800 0.047 0.000 2.776 56 G HA2 -0.088 3.871 3.960 -0.003 0.000 0.209 56 G HA3 -0.088 3.871 3.960 -0.003 0.000 0.209 56 G C 1.192 176.130 174.900 0.063 0.000 1.145 56 G CA 0.690 45.819 45.100 0.049 0.000 0.791 56 G HN 0.578 nan 8.290 nan 0.000 0.530 57 c N 0.125 118.770 118.600 0.075 0.000 2.693 57 c HA 0.321 4.890 4.570 -0.003 0.000 0.286 57 c C 2.367 176.500 174.090 0.073 0.000 1.277 57 c CA -0.714 55.672 56.329 0.096 0.000 1.705 57 c CB -0.857 41.730 42.510 0.129 0.000 1.879 57 c HN 0.479 nan 8.230 nan 0.000 0.607 58 R N 1.313 121.837 120.500 0.040 0.000 2.152 58 R HA -0.122 4.216 4.340 -0.003 0.000 0.232 58 R C 2.235 178.540 176.300 0.008 0.000 1.117 58 R CA 1.944 58.050 56.100 0.011 0.000 0.981 58 R CB -0.421 29.875 30.300 -0.006 0.000 0.870 58 R HN 0.732 nan 8.270 nan 0.000 0.451 59 T N -1.965 112.602 114.554 0.022 0.000 3.051 59 T HA -0.024 4.325 4.350 -0.003 0.000 0.269 59 T C 1.863 176.564 174.700 0.002 0.000 1.127 59 T CA 0.621 62.728 62.100 0.012 0.000 1.107 59 T CB -0.209 68.674 68.868 0.025 0.000 0.898 59 T HN -0.059 nan 8.240 nan 0.000 0.517 60 V N 1.677 121.605 119.914 0.024 0.000 2.568 60 V HA -0.184 3.935 4.120 -0.003 0.000 0.253 60 V C 2.916 178.974 176.094 -0.059 0.000 1.072 60 V CA 1.812 64.109 62.300 -0.006 0.000 1.084 60 V CB -1.014 30.858 31.823 0.083 0.000 0.676 60 V HN 0.541 nan 8.190 nan 0.000 0.469 61 S N -0.234 115.444 115.700 -0.038 0.000 2.400 61 S HA -0.221 4.247 4.470 -0.003 0.000 0.232 61 S C 1.707 176.266 174.600 -0.069 0.000 1.025 61 S CA 1.493 59.661 58.200 -0.053 0.000 0.993 61 S CB -0.379 62.791 63.200 -0.049 0.000 0.808 61 S HN 0.652 nan 8.310 nan 0.000 0.478 62 D N 1.052 121.413 120.400 -0.066 0.000 2.097 62 D HA -0.057 4.581 4.640 -0.003 0.000 0.195 62 D C 2.161 178.397 176.300 -0.107 0.000 0.989 62 D CA 1.319 55.276 54.000 -0.072 0.000 0.827 62 D CB -0.874 39.893 40.800 -0.056 0.000 0.966 62 D HN 0.467 nan 8.370 nan 0.000 0.456 63 G N 0.764 109.472 108.800 -0.154 0.000 2.418 63 G HA2 -0.197 3.761 3.960 -0.003 0.000 0.217 63 G HA3 -0.197 3.761 3.960 -0.003 0.000 0.217 63 G C 1.833 176.602 174.900 -0.218 0.000 1.158 63 G CA 0.379 45.335 45.100 -0.239 0.000 0.771 63 G HN 0.261 nan 8.290 nan 0.000 0.545 64 I N 0.105 120.568 120.570 -0.177 0.000 2.163 64 I HA -0.188 3.980 4.170 -0.003 0.000 0.243 64 I C 3.059 179.113 176.117 -0.104 0.000 1.085 64 I CA 1.135 62.355 61.300 -0.135 0.000 1.347 64 I CB -0.240 37.708 38.000 -0.086 0.000 1.044 64 I HN 0.078 nan 8.210 nan 0.000 0.408 65 R N 0.663 121.110 120.500 -0.088 0.000 2.073 65 R HA -0.157 4.181 4.340 -0.003 0.000 0.234 65 R C 2.489 178.745 176.300 -0.073 0.000 1.134 65 R CA 1.552 57.610 56.100 -0.069 0.000 0.952 65 R CB -0.544 29.721 30.300 -0.060 0.000 0.850 65 R HN 0.391 nan 8.270 nan 0.000 0.433 66 A N 0.720 123.487 122.820 -0.089 0.000 1.917 66 A HA -0.225 4.093 4.320 -0.003 0.000 0.219 66 A C 2.456 179.987 177.584 -0.088 0.000 1.182 66 A CA 1.725 53.711 52.037 -0.086 0.000 0.633 66 A CB -0.891 18.048 19.000 -0.102 0.000 0.819 66 A HN 0.478 nan 8.150 nan 0.000 0.448 67 c N -1.107 117.427 118.600 -0.109 0.000 2.436 67 c HA -0.123 4.445 4.570 -0.003 0.000 0.277 67 c C 2.905 176.950 174.090 -0.075 0.000 1.241 67 c CA 1.207 57.474 56.329 -0.103 0.000 1.721 67 c CB -1.476 40.951 42.510 -0.138 0.000 2.043 67 c HN 0.693 nan 8.230 nan 0.000 0.472 68 Q N 0.138 119.898 119.800 -0.067 0.000 2.167 68 Q HA -0.097 4.241 4.340 -0.003 0.000 0.202 68 Q C 2.302 178.281 176.000 -0.035 0.000 0.970 68 Q CA 1.010 56.786 55.803 -0.045 0.000 0.855 68 Q CB -0.224 28.493 28.738 -0.035 0.000 0.911 68 Q HN 0.640 nan 8.270 nan 0.000 0.438 69 R N 0.442 120.919 120.500 -0.040 0.000 2.241 69 R HA -0.050 4.288 4.340 -0.003 0.000 0.224 69 R C 1.270 177.551 176.300 -0.032 0.000 1.101 69 R CA 0.775 56.855 56.100 -0.032 0.000 0.995 69 R CB 0.038 30.317 30.300 -0.036 0.000 0.870 69 R HN 0.150 nan 8.270 nan 0.000 0.463 70 R N -0.618 119.859 120.500 -0.039 0.000 2.468 70 R HA 0.142 4.480 4.340 -0.003 0.000 0.280 70 R C 0.653 176.933 176.300 -0.033 0.000 0.963 70 R CA 0.418 56.496 56.100 -0.036 0.000 1.083 70 R CB 1.106 31.380 30.300 -0.044 0.000 1.200 70 R HN 0.277 nan 8.270 nan 0.000 0.541 71 G N 1.609 110.391 108.800 -0.030 0.000 2.148 71 G HA2 -0.275 3.683 3.960 -0.003 0.000 0.254 71 G HA3 -0.275 3.683 3.960 -0.003 0.000 0.254 71 G C 0.131 175.007 174.900 -0.041 0.000 0.981 71 G CA -0.169 44.915 45.100 -0.026 0.000 0.670 71 G HN 0.255 nan 8.290 nan 0.000 0.528 72 I N 0.947 121.485 120.570 -0.053 0.000 2.342 72 I HA 0.268 4.437 4.170 -0.003 0.000 0.291 72 I C 0.862 176.926 176.117 -0.089 0.000 1.010 72 I CA -0.524 60.732 61.300 -0.073 0.000 1.308 72 I CB 1.047 39.006 38.000 -0.068 0.000 1.400 72 I HN -0.065 nan 8.210 nan 0.000 0.488 73 K N 5.078 125.406 120.400 -0.120 0.000 2.270 73 K HA 0.428 4.746 4.320 -0.003 0.000 0.276 73 K C -0.910 175.620 176.600 -0.117 0.000 1.023 73 K CA -0.368 55.846 56.287 -0.122 0.000 0.955 73 K CB 1.385 33.769 32.500 -0.193 0.000 0.975 73 K HN 0.324 nan 8.250 nan 0.000 0.471 74 V N 4.836 124.707 119.914 -0.071 0.000 2.444 74 V HA 0.315 4.434 4.120 -0.003 0.000 0.294 74 V C -0.298 175.787 176.094 -0.016 0.000 1.022 74 V CA -0.857 61.396 62.300 -0.078 0.000 0.850 74 V CB 1.453 33.224 31.823 -0.087 0.000 0.992 74 V HN 0.695 nan 8.190 nan 0.000 0.426 75 M N 4.830 124.417 119.600 -0.021 0.000 2.404 75 M HA 0.523 5.001 4.480 -0.003 0.000 0.338 75 M C -0.692 175.621 176.300 0.021 0.000 1.150 75 M CA -0.916 54.415 55.300 0.052 0.000 1.016 75 M CB 1.884 34.553 32.600 0.115 0.000 1.672 75 M HN 0.534 nan 8.290 nan 0.000 0.448 76 L N 2.165 123.400 121.223 0.021 0.000 2.278 76 L HA 0.297 4.636 4.340 -0.003 0.000 0.287 76 L C 0.084 176.955 176.870 0.002 0.000 1.072 76 L CA 0.431 55.234 54.840 -0.062 0.000 0.819 76 L CB 0.837 42.741 42.059 -0.258 0.000 1.176 76 L HN 0.777 nan 8.230 nan 0.000 0.435 77 S N 6.246 121.988 115.700 0.070 0.000 2.475 77 S HA 0.577 5.045 4.470 -0.003 0.000 0.281 77 S C -0.234 174.523 174.600 0.262 0.000 1.198 77 S CA -0.814 57.535 58.200 0.248 0.000 1.063 77 S CB 0.048 63.518 63.200 0.450 0.000 0.972 77 S HN 0.589 nan 8.310 nan 0.000 0.486 78 I N 2.492 123.118 120.570 0.094 0.000 2.460 78 I HA 0.899 5.068 4.170 -0.003 0.000 0.298 78 I C 0.720 176.741 176.117 -0.160 0.000 0.989 78 I CA -0.192 61.053 61.300 -0.092 0.000 1.173 78 I CB 1.181 38.858 38.000 -0.539 0.000 1.338 78 I HN 0.845 nan 8.210 nan 0.000 0.456 79 G N 3.756 112.335 108.800 -0.368 0.000 2.936 79 G HA2 0.331 4.289 3.960 -0.003 0.000 0.237 79 G HA3 0.331 4.289 3.960 -0.003 0.000 0.237 79 G C 0.394 174.608 174.900 -1.144 0.000 1.403 79 G CA -0.060 44.260 45.100 -1.301 0.000 1.011 79 G HN 2.488 nan 8.290 nan 0.000 0.568 80 G N -1.723 106.439 108.800 -1.063 0.000 2.710 80 G HA2 0.424 4.382 3.960 -0.003 0.000 0.668 80 G HA3 0.424 4.382 3.960 -0.003 0.000 0.668 80 G C 1.122 175.763 174.900 -0.433 0.000 1.320 80 G CA 0.947 45.210 45.100 -1.395 0.000 0.860 80 G HN 2.314 nan 8.290 nan 0.000 0.538 81 G N -1.030 107.590 108.800 -0.300 0.000 3.042 81 G HA2 0.543 4.501 3.960 -0.003 0.000 0.212 81 G HA3 0.543 4.501 3.960 -0.003 0.000 0.212 81 G C 1.323 176.222 174.900 -0.002 0.000 1.166 81 G CA 2.065 47.111 45.100 -0.089 0.000 0.767 81 G HN 1.843 nan 8.290 nan 0.000 0.546 82 A N -0.077 122.750 122.820 0.012 0.000 2.070 82 A HA 0.605 4.923 4.320 -0.003 0.000 0.202 82 A C 1.585 179.210 177.584 0.067 0.000 1.277 82 A CA 0.817 52.880 52.037 0.044 0.000 0.872 82 A CB -0.154 18.886 19.000 0.067 0.000 0.933 82 A HN 0.450 nan 8.150 nan 0.000 0.475 83 G N -0.205 108.672 108.800 0.128 0.000 2.606 83 G HA2 0.389 4.347 3.960 -0.003 0.000 0.252 83 G HA3 0.389 4.347 3.960 -0.003 0.000 0.252 83 G C -0.038 174.952 174.900 0.150 0.000 1.206 83 G CA 0.470 45.676 45.100 0.176 0.000 0.861 83 G HN 0.333 nan 8.290 nan 0.000 0.561 84 S N 0.350 116.093 115.700 0.072 0.000 2.420 84 S HA 0.661 5.129 4.470 -0.003 0.000 0.313 84 S C -1.025 173.540 174.600 -0.058 0.000 1.079 84 S CA -0.811 57.349 58.200 -0.066 0.000 1.104 84 S CB -0.320 62.837 63.200 -0.072 0.000 0.969 84 S HN 0.733 nan 8.310 nan 0.000 0.471 85 Y N 1.151 121.338 120.300 -0.189 0.000 2.558 85 Y HA 0.763 5.311 4.550 -0.003 0.000 0.333 85 Y C -0.774 174.987 175.900 -0.232 0.000 1.125 85 Y CA -0.901 56.880 58.100 -0.531 0.000 1.039 85 Y CB 0.816 38.484 38.460 -1.318 0.000 1.331 85 Y HN 0.624 nan 8.280 nan 0.000 0.456 86 S N 2.094 117.737 115.700 -0.095 0.000 2.683 86 S HA 0.646 5.114 4.470 -0.003 0.000 0.278 86 S C -2.287 172.372 174.600 0.099 0.000 1.059 86 S CA -1.170 57.097 58.200 0.112 0.000 0.847 86 S CB 0.778 64.012 63.200 0.057 0.000 1.078 86 S HN 0.955 nan 8.310 nan 0.000 0.456 87 L N 1.742 123.031 121.223 0.109 0.000 2.329 87 L HA 0.609 4.947 4.340 -0.003 0.000 0.279 87 L C 0.706 177.653 176.870 0.128 0.000 1.014 87 L CA -0.743 54.137 54.840 0.067 0.000 0.814 87 L CB 2.046 44.075 42.059 -0.050 0.000 1.257 87 L HN 0.884 nan 8.230 nan 0.000 0.424 88 S N 0.037 115.722 115.700 -0.025 0.000 2.492 88 S HA 0.127 4.595 4.470 -0.003 0.000 0.218 88 S C 0.313 174.684 174.600 -0.382 0.000 1.016 88 S CA 0.225 58.386 58.200 -0.065 0.000 0.916 88 S CB 0.273 63.437 63.200 -0.061 0.000 0.791 88 S HN 0.826 nan 8.310 nan 0.000 0.513 89 S N -1.103 114.098 115.700 -0.831 0.000 2.636 89 S HA 0.380 4.849 4.470 -0.003 0.000 0.266 89 S C 0.557 174.553 174.600 -1.007 0.000 1.147 89 S CA -0.617 56.834 58.200 -1.248 0.000 0.815 89 S CB 0.755 63.666 63.200 -0.482 0.000 1.119 89 S HN -0.164 nan 8.310 nan 0.000 0.470 90 V N 1.470 121.000 119.914 -0.641 0.000 2.287 90 V HA -0.173 3.945 4.120 -0.003 0.000 0.248 90 V C 2.740 178.763 176.094 -0.119 0.000 1.053 90 V CA 2.165 64.366 62.300 -0.166 0.000 1.027 90 V CB -0.963 30.852 31.823 -0.013 0.000 0.646 90 V HN 0.816 nan 8.190 nan 0.000 0.447 91 Q N -0.273 119.448 119.800 -0.132 0.000 2.084 91 Q HA -0.223 4.115 4.340 -0.003 0.000 0.202 91 Q C 2.067 178.029 176.000 -0.063 0.000 0.978 91 Q CA 2.043 57.801 55.803 -0.074 0.000 0.844 91 Q CB -0.737 27.962 28.738 -0.064 0.000 0.898 91 Q HN 0.732 nan 8.270 nan 0.000 0.426 92 D N 0.009 120.343 120.400 -0.110 0.000 2.097 92 D HA -0.113 4.525 4.640 -0.003 0.000 0.195 92 D C 1.683 177.969 176.300 -0.025 0.000 0.989 92 D CA 1.614 55.574 54.000 -0.067 0.000 0.827 92 D CB -0.079 40.660 40.800 -0.102 0.000 0.966 92 D HN 0.190 nan 8.370 nan 0.000 0.456 93 A N 0.413 123.201 122.820 -0.052 0.000 1.908 93 A HA -0.190 4.129 4.320 -0.003 0.000 0.218 93 A C 2.300 179.908 177.584 0.040 0.000 1.181 93 A CA 1.601 53.639 52.037 0.003 0.000 0.627 93 A CB -0.528 18.493 19.000 0.035 0.000 0.818 93 A HN 0.244 nan 8.150 nan 0.000 0.445 94 R N -0.843 119.674 120.500 0.028 0.000 2.075 94 R HA -0.079 4.260 4.340 -0.003 0.000 0.232 94 R C 2.615 178.958 176.300 0.072 0.000 1.126 94 R CA 1.332 57.459 56.100 0.045 0.000 0.963 94 R CB -0.480 29.832 30.300 0.020 0.000 0.858 94 R HN 0.530 nan 8.270 nan 0.000 0.435 95 S N 0.396 116.133 115.700 0.063 0.000 2.359 95 S HA -0.118 4.350 4.470 -0.003 0.000 0.224 95 S C 2.025 176.716 174.600 0.152 0.000 1.035 95 S CA 1.329 59.585 58.200 0.094 0.000 1.018 95 S CB -0.107 63.131 63.200 0.063 0.000 0.876 95 S HN 0.118 nan 8.310 nan 0.000 0.448 96 V N 2.084 122.076 119.914 0.131 0.000 2.343 96 V HA -0.123 3.995 4.120 -0.003 0.000 0.247 96 V C 2.833 179.038 176.094 0.185 0.000 1.051 96 V CA 1.722 64.123 62.300 0.167 0.000 1.036 96 V CB -1.380 30.509 31.823 0.111 0.000 0.654 96 V HN 0.604 nan 8.190 nan 0.000 0.451 97 A N 0.007 122.906 122.820 0.131 0.000 1.908 97 A HA -0.281 4.037 4.320 -0.003 0.000 0.218 97 A C 1.981 179.700 177.584 0.225 0.000 1.181 97 A CA 2.220 54.347 52.037 0.150 0.000 0.627 97 A CB -0.649 18.433 19.000 0.137 0.000 0.818 97 A HN 0.546 nan 8.150 nan 0.000 0.445 98 D N -1.840 118.696 120.400 0.227 0.000 2.117 98 D HA -0.136 4.502 4.640 -0.003 0.000 0.198 98 D C 1.683 178.154 176.300 0.285 0.000 0.982 98 D CA 1.543 55.707 54.000 0.273 0.000 0.828 98 D CB -0.515 40.409 40.800 0.207 0.000 0.967 98 D HN 0.634 nan 8.370 nan 0.000 0.464 99 Y N 1.429 121.829 120.300 0.166 0.000 2.128 99 Y HA -0.203 4.345 4.550 -0.003 0.000 0.284 99 Y C 2.103 178.126 175.900 0.205 0.000 1.154 99 Y CA 1.418 59.612 58.100 0.156 0.000 1.149 99 Y CB -0.430 38.114 38.460 0.141 0.000 0.976 99 Y HN -0.088 nan 8.280 nan 0.000 0.505 100 I N -0.480 120.150 120.570 0.101 0.000 2.179 100 I HA -0.324 3.844 4.170 -0.003 0.000 0.242 100 I C 2.600 178.776 176.117 0.097 0.000 1.088 100 I CA 1.558 62.919 61.300 0.101 0.000 1.357 100 I CB -0.786 37.268 38.000 0.090 0.000 1.051 100 I HN 0.539 nan 8.210 nan 0.000 0.409 101 W N 2.565 123.822 121.300 -0.071 0.000 2.318 101 W HA -0.283 4.375 4.660 -0.003 0.000 0.313 101 W C 2.076 178.500 176.519 -0.160 0.000 1.221 101 W CA 1.749 58.994 57.345 -0.166 0.000 1.266 101 W CB -0.384 28.931 29.460 -0.241 0.000 1.150 101 W HN 0.206 nan 8.180 nan 0.000 0.496 102 N N 0.270 118.841 118.700 -0.216 0.000 2.331 102 N HA -0.130 4.608 4.740 -0.003 0.000 0.180 102 N C 1.202 176.455 175.510 -0.428 0.000 1.019 102 N CA 1.186 54.030 53.050 -0.342 0.000 0.881 102 N CB -0.644 37.777 38.487 -0.110 0.000 0.972 102 N HN 0.381 nan 8.380 nan 0.000 0.435 103 N N -1.024 117.365 118.700 -0.518 0.000 2.322 103 N HA 0.128 4.866 4.740 -0.003 0.000 0.181 103 N C 0.290 175.226 175.510 -0.956 0.000 1.088 103 N CA 0.343 52.932 53.050 -0.768 0.000 0.885 103 N CB 0.469 38.292 38.487 -1.107 0.000 1.013 103 N HN 0.167 nan 8.380 nan 0.000 0.472 104 F N -0.280 119.476 119.950 -0.324 0.000 2.815 104 F HA 0.344 4.869 4.527 -0.003 0.000 0.328 104 F C 1.161 176.821 175.800 -0.234 0.000 0.982 104 F CA -0.171 57.698 58.000 -0.218 0.000 1.154 104 F CB 0.518 39.432 39.000 -0.144 0.000 0.980 104 F HN -0.212 nan 8.300 nan 0.000 0.603 105 L N -1.103 120.008 121.223 -0.187 0.000 2.783 105 L HA 0.540 4.878 4.340 -0.003 0.000 0.205 105 L C 1.930 178.353 176.870 -0.745 0.000 1.985 105 L CA 0.024 54.665 54.840 -0.331 0.000 2.546 105 L CB -0.592 41.374 42.059 -0.156 0.000 2.829 105 L HN -0.069 nan 8.230 nan 0.000 0.614 106 G N -0.761 107.208 108.800 -1.385 0.000 2.920 106 G HA2 0.215 4.174 3.960 -0.003 0.000 0.208 106 G HA3 0.215 4.174 3.960 -0.003 0.000 0.208 106 G C 0.457 174.568 174.900 -1.315 0.000 1.159 106 G CA 0.415 44.797 45.100 -1.196 0.000 0.784 106 G HN 0.574 nan 8.290 nan 0.000 0.535 107 G N -0.342 107.325 108.800 -1.888 0.000 2.508 107 G HA2 0.523 4.481 3.960 -0.003 0.000 0.278 107 G HA3 0.523 4.481 3.960 -0.003 0.000 0.278 107 G C -0.330 174.282 174.900 -0.480 0.000 1.389 107 G CA -0.750 43.730 45.100 -1.034 0.000 1.050 107 G HN 0.130 nan 8.290 nan 0.000 0.522 108 R N -0.662 119.690 120.500 -0.247 0.000 2.599 108 R HA 0.677 5.015 4.340 -0.003 0.000 0.295 108 R C -1.118 175.097 176.300 -0.141 0.000 0.963 108 R CA -0.510 55.492 56.100 -0.164 0.000 0.883 108 R CB 1.571 31.826 30.300 -0.075 0.000 1.171 108 R HN 0.507 nan 8.270 nan 0.000 0.450 109 S N -0.161 115.449 115.700 -0.151 0.000 2.535 109 S HA 0.131 4.599 4.470 -0.003 0.000 0.272 109 S C 0.444 174.980 174.600 -0.106 0.000 1.149 109 S CA -0.432 57.694 58.200 -0.123 0.000 0.888 109 S CB 1.303 64.394 63.200 -0.181 0.000 1.110 109 S HN 0.600 nan 8.310 nan 0.000 0.463 110 S N 1.696 117.357 115.700 -0.066 0.000 2.603 110 S HA 0.125 4.593 4.470 -0.003 0.000 0.220 110 S C 0.630 175.197 174.600 -0.055 0.000 0.967 110 S CA 0.545 58.713 58.200 -0.053 0.000 0.920 110 S CB -0.299 62.884 63.200 -0.028 0.000 0.773 110 S HN 1.194 nan 8.310 nan 0.000 0.529 111 S N 0.507 116.167 115.700 -0.067 0.000 2.526 111 S HA 0.433 4.901 4.470 -0.003 0.000 0.220 111 S C -0.374 174.155 174.600 -0.119 0.000 1.159 111 S CA -0.909 57.257 58.200 -0.058 0.000 1.196 111 S CB -0.068 63.128 63.200 -0.007 0.000 1.225 111 S HN 0.322 nan 8.310 nan 0.000 0.432 112 R N 1.907 122.293 120.500 -0.191 0.000 2.404 112 R HA 0.210 4.548 4.340 -0.003 0.000 0.315 112 R C -1.923 174.213 176.300 -0.273 0.000 1.032 112 R CA -1.543 54.353 56.100 -0.339 0.000 0.992 112 R CB 0.062 30.160 30.300 -0.337 0.000 0.959 112 R HN 0.244 nan 8.270 nan 0.000 0.428 113 P HA -0.157 nan 4.420 nan 0.000 0.218 113 P C 0.398 177.687 177.300 -0.018 0.000 1.148 113 P CA 1.314 64.365 63.100 -0.082 0.000 0.822 113 P CB 0.266 32.009 31.700 0.073 0.000 0.784 114 L N -2.857 118.323 121.223 -0.071 0.000 2.769 114 L HA 0.415 4.753 4.340 -0.003 0.000 0.240 114 L C 1.112 177.961 176.870 -0.035 0.000 1.163 114 L CA -0.156 54.701 54.840 0.028 0.000 0.962 114 L CB -0.502 41.644 42.059 0.145 0.000 1.258 114 L HN 0.070 nan 8.230 nan 0.000 0.513 115 G N 0.472 109.216 108.800 -0.092 0.000 2.627 115 G HA2 -0.241 3.717 3.960 -0.003 0.000 0.214 115 G HA3 -0.241 3.717 3.960 -0.003 0.000 0.214 115 G C -0.212 174.615 174.900 -0.122 0.000 1.331 115 G CA -0.165 44.881 45.100 -0.091 0.000 0.891 115 G HN 0.128 nan 8.290 nan 0.000 0.539 116 D N 0.916 121.255 120.400 -0.101 0.000 2.355 116 D HA 0.384 5.022 4.640 -0.003 0.000 0.218 116 D C 1.766 178.002 176.300 -0.107 0.000 1.004 116 D CA 1.123 55.056 54.000 -0.113 0.000 0.880 116 D CB -0.171 40.575 40.800 -0.092 0.000 0.911 116 D HN 0.958 nan 8.370 nan 0.000 0.528 117 A N 0.497 123.265 122.820 -0.086 0.000 2.531 117 A HA 0.180 4.498 4.320 -0.003 0.000 0.236 117 A C 0.286 177.821 177.584 -0.082 0.000 1.062 117 A CA 0.006 51.999 52.037 -0.072 0.000 0.760 117 A CB 0.516 19.482 19.000 -0.057 0.000 0.995 117 A HN -0.007 nan 8.150 nan 0.000 0.501 118 V N 4.796 124.665 119.914 -0.074 0.000 2.333 118 V HA 0.192 4.310 4.120 -0.003 0.000 0.274 118 V C 0.442 176.520 176.094 -0.026 0.000 1.028 118 V CA -0.222 62.027 62.300 -0.084 0.000 0.851 118 V CB 0.515 32.274 31.823 -0.107 0.000 1.000 118 V HN 0.743 nan 8.190 nan 0.000 0.456 119 L N 3.527 124.755 121.223 0.008 0.000 2.482 119 L HA 0.178 4.516 4.340 -0.003 0.000 0.273 119 L C 1.298 178.216 176.870 0.081 0.000 1.228 119 L CA 0.017 54.887 54.840 0.049 0.000 0.827 119 L CB 0.372 42.483 42.059 0.085 0.000 1.099 119 L HN 0.614 nan 8.230 nan 0.000 0.494 120 D N 0.580 121.047 120.400 0.112 0.000 2.333 120 D HA 0.151 4.789 4.640 -0.003 0.000 0.208 120 D C 0.672 177.161 176.300 0.316 0.000 0.984 120 D CA 0.697 54.823 54.000 0.211 0.000 0.873 120 D CB 0.969 41.868 40.800 0.165 0.000 0.935 120 D HN 0.726 nan 8.370 nan 0.000 0.521 121 G N -0.559 108.381 108.800 0.233 0.000 2.325 121 G HA2 0.347 4.305 3.960 -0.003 0.000 0.295 121 G HA3 0.347 4.305 3.960 -0.003 0.000 0.295 121 G C -1.919 173.098 174.900 0.195 0.000 1.274 121 G CA -0.568 44.687 45.100 0.257 0.000 0.857 121 G HN -0.054 nan 8.290 nan 0.000 0.499 122 V N 0.626 120.679 119.914 0.232 0.000 2.638 122 V HA 0.580 4.699 4.120 -0.003 0.000 0.306 122 V C -1.178 175.144 176.094 0.381 0.000 1.052 122 V CA -0.504 61.927 62.300 0.219 0.000 0.885 122 V CB 1.765 33.700 31.823 0.187 0.000 0.999 122 V HN 0.879 nan 8.190 nan 0.000 0.424 123 D N 3.089 123.690 120.400 0.335 0.000 2.303 123 D HA 0.493 5.131 4.640 -0.003 0.000 0.236 123 D C -1.046 175.529 176.300 0.458 0.000 1.068 123 D CA -0.262 54.013 54.000 0.458 0.000 0.830 123 D CB 0.975 42.044 40.800 0.449 0.000 1.109 123 D HN 0.240 nan 8.370 nan 0.000 0.496 124 F N 2.856 122.911 119.950 0.175 0.000 2.368 124 F HA 0.212 4.737 4.527 -0.003 0.000 0.362 124 F C 0.506 176.305 175.800 -0.001 0.000 1.137 124 F CA -0.872 57.164 58.000 0.060 0.000 1.161 124 F CB 0.918 39.927 39.000 0.015 0.000 1.265 124 F HN 0.307 nan 8.300 nan 0.000 0.530 125 D N 4.450 124.933 120.400 0.139 0.000 2.736 125 D HA 0.201 4.839 4.640 -0.003 0.000 0.293 125 D C -0.601 175.614 176.300 -0.141 0.000 1.241 125 D CA -0.165 53.875 54.000 0.068 0.000 0.965 125 D CB -0.031 40.924 40.800 0.258 0.000 0.992 125 D HN 0.057 nan 8.370 nan 0.000 0.510 126 I N 2.088 122.561 120.570 -0.163 0.000 2.315 126 I HA 0.195 4.364 4.170 -0.003 0.000 0.291 126 I C 1.160 177.158 176.117 -0.200 0.000 1.006 126 I CA -0.142 61.024 61.300 -0.224 0.000 1.265 126 I CB 1.337 39.049 38.000 -0.479 0.000 1.387 126 I HN 0.249 nan 8.210 nan 0.000 0.475 127 E N 5.652 125.719 120.200 -0.222 0.000 2.526 127 E HA 0.125 4.473 4.350 -0.003 0.000 0.208 127 E C -0.279 176.221 176.600 -0.167 0.000 0.997 127 E CA 0.050 56.332 56.400 -0.197 0.000 0.961 127 E CB 0.646 30.267 29.700 -0.132 0.000 1.030 127 E HN 0.677 nan 8.360 nan 0.000 0.483 128 H N -2.073 116.951 119.070 -0.077 0.000 2.990 128 H HA 0.488 5.042 4.556 -0.003 0.000 0.336 128 H C 0.653 175.962 175.328 -0.032 0.000 1.306 128 H CA -0.506 55.481 56.048 -0.101 0.000 1.118 128 H CB 0.832 30.483 29.762 -0.184 0.000 1.856 128 H HN 0.048 nan 8.280 nan 0.000 0.538 129 G N -0.237 108.652 108.800 0.148 0.000 2.561 129 G HA2 -0.021 3.937 3.960 -0.003 0.000 0.289 129 G HA3 -0.021 3.937 3.960 -0.003 0.000 0.289 129 G C 0.779 175.762 174.900 0.139 0.000 1.169 129 G CA 2.468 47.663 45.100 0.158 0.000 0.980 129 G HN 1.979 nan 8.290 nan 0.000 0.550 130 G N -1.717 107.252 108.800 0.281 0.000 2.797 130 G HA2 0.388 4.346 3.960 -0.003 0.000 0.195 130 G HA3 0.388 4.346 3.960 -0.003 0.000 0.195 130 G C 1.027 176.121 174.900 0.324 0.000 1.026 130 G CA 1.163 46.415 45.100 0.254 0.000 0.759 130 G HN 2.530 nan 8.290 nan 0.000 0.475 131 A N 0.049 122.944 122.820 0.125 0.000 2.546 131 A HA 0.500 4.818 4.320 -0.003 0.000 0.243 131 A C 1.048 178.551 177.584 -0.134 0.000 1.063 131 A CA 1.692 53.601 52.037 -0.213 0.000 0.757 131 A CB -0.568 18.194 19.000 -0.396 0.000 0.991 131 A HN 1.578 nan 8.150 nan 0.000 0.503 132 Y N -0.848 119.503 120.300 0.085 0.000 4.929 132 Y HA -0.348 4.200 4.550 -0.003 0.000 0.253 132 Y C 0.839 176.744 175.900 0.008 0.000 0.946 132 Y CA 1.558 59.667 58.100 0.015 0.000 1.905 132 Y CB -2.948 35.480 38.460 -0.053 0.000 1.400 132 Y HN 0.756 nan 8.280 nan 0.000 0.531 133 Y N 1.425 121.899 120.300 0.290 0.000 2.421 133 Y HA -0.207 4.341 4.550 -0.003 0.000 0.292 133 Y C 2.351 178.456 175.900 0.341 0.000 1.136 133 Y CA 1.360 59.690 58.100 0.383 0.000 1.255 133 Y CB -0.222 38.497 38.460 0.431 0.000 0.991 133 Y HN 0.480 nan 8.280 nan 0.000 0.552 134 D N -0.015 120.587 120.400 0.336 0.000 2.104 134 D HA -0.236 4.402 4.640 -0.003 0.000 0.194 134 D C 2.163 178.578 176.300 0.192 0.000 0.994 134 D CA 1.466 55.601 54.000 0.226 0.000 0.830 134 D CB -0.934 39.958 40.800 0.152 0.000 0.959 134 D HN 0.268 nan 8.370 nan 0.000 0.452 135 A N 0.386 123.324 122.820 0.196 0.000 1.933 135 A HA -0.066 4.252 4.320 -0.003 0.000 0.218 135 A C 2.238 179.910 177.584 0.146 0.000 1.175 135 A CA 1.494 53.622 52.037 0.151 0.000 0.628 135 A CB -0.840 18.257 19.000 0.163 0.000 0.814 135 A HN 0.279 nan 8.150 nan 0.000 0.444 136 L N -0.107 121.240 121.223 0.207 0.000 2.017 136 L HA -0.075 4.263 4.340 -0.003 0.000 0.208 136 L C 2.696 179.743 176.870 0.295 0.000 1.073 136 L CA 2.289 57.271 54.840 0.236 0.000 0.745 136 L CB -1.031 41.191 42.059 0.272 0.000 0.894 136 L HN 0.347 nan 8.230 nan 0.000 0.432 137 A N -0.432 122.596 122.820 0.347 0.000 1.908 137 A HA -0.236 4.082 4.320 -0.003 0.000 0.218 137 A C 2.424 179.992 177.584 -0.026 0.000 1.181 137 A CA 1.892 53.977 52.037 0.079 0.000 0.627 137 A CB -0.582 18.305 19.000 -0.189 0.000 0.818 137 A HN 0.515 nan 8.150 nan 0.000 0.445 138 R N -1.325 119.182 120.500 0.011 0.000 2.081 138 R HA -0.144 4.194 4.340 -0.003 0.000 0.235 138 R C 2.467 178.743 176.300 -0.041 0.000 1.131 138 R CA 1.605 57.688 56.100 -0.028 0.000 0.960 138 R CB -0.288 30.012 30.300 0.001 0.000 0.856 138 R HN 0.437 nan 8.270 nan 0.000 0.436 139 R N 1.327 121.829 120.500 0.003 0.000 2.075 139 R HA -0.050 4.289 4.340 -0.003 0.000 0.232 139 R C 2.132 178.432 176.300 0.000 0.000 1.126 139 R CA 1.349 57.439 56.100 -0.018 0.000 0.963 139 R CB -0.688 29.630 30.300 0.031 0.000 0.858 139 R HN 0.175 nan 8.270 nan 0.000 0.435 140 L N -0.382 120.892 121.223 0.084 0.000 2.046 140 L HA -0.153 4.185 4.340 -0.003 0.000 0.208 140 L C 2.474 179.385 176.870 0.068 0.000 1.077 140 L CA 1.768 56.699 54.840 0.153 0.000 0.747 140 L CB -0.692 41.455 42.059 0.147 0.000 0.896 140 L HN 0.269 nan 8.230 nan 0.000 0.432 141 S N -0.336 115.329 115.700 -0.060 0.000 2.400 141 S HA -0.218 4.250 4.470 -0.003 0.000 0.232 141 S C 1.775 176.275 174.600 -0.167 0.000 1.025 141 S CA 1.293 59.415 58.200 -0.130 0.000 0.993 141 S CB -0.213 62.888 63.200 -0.164 0.000 0.808 141 S HN 0.419 nan 8.310 nan 0.000 0.478 142 E N -0.282 119.778 120.200 -0.234 0.000 2.273 142 E HA -0.182 4.167 4.350 -0.003 0.000 0.198 142 E C 1.374 177.680 176.600 -0.490 0.000 1.002 142 E CA 1.123 57.306 56.400 -0.362 0.000 0.828 142 E CB -0.171 29.271 29.700 -0.431 0.000 0.747 142 E HN 0.708 nan 8.360 nan 0.000 0.491 143 H N -0.628 118.249 119.070 -0.322 0.000 2.551 143 H HA 0.074 4.628 4.556 -0.003 0.000 0.266 143 H C 0.888 176.087 175.328 -0.214 0.000 0.977 143 H CA 0.498 56.316 56.048 -0.383 0.000 1.163 143 H CB 0.021 29.389 29.762 -0.658 0.000 1.381 143 H HN 0.250 nan 8.280 nan 0.000 0.581 144 N N 0.870 119.504 118.700 -0.110 0.000 2.461 144 N HA -0.026 4.712 4.740 -0.003 0.000 0.188 144 N C 0.228 175.674 175.510 -0.107 0.000 1.134 144 N CA 0.100 53.080 53.050 -0.117 0.000 0.878 144 N CB 0.434 38.823 38.487 -0.163 0.000 0.972 144 N HN -0.104 nan 8.380 nan 0.000 0.456 145 R N -0.099 120.332 120.500 -0.116 0.000 2.718 145 R HA 0.364 4.702 4.340 -0.003 0.000 0.266 145 R C -0.174 176.059 176.300 -0.113 0.000 1.776 145 R CA -0.428 55.616 56.100 -0.094 0.000 1.567 145 R CB 0.478 30.726 30.300 -0.086 0.000 1.336 145 R HN 0.169 nan 8.270 nan 0.000 0.619 146 G N -0.927 107.820 108.800 -0.089 0.000 3.768 146 G HA2 0.325 4.283 3.960 -0.003 0.000 0.109 146 G HA3 0.325 4.283 3.960 -0.003 0.000 0.109 146 G C 0.536 175.440 174.900 0.006 0.000 1.126 146 G CA 0.605 45.653 45.100 -0.087 0.000 1.143 146 G HN 0.758 nan 8.290 nan 0.000 0.407 147 G N 1.298 110.116 108.800 0.029 0.000 2.578 147 G HA2 -0.058 3.900 3.960 -0.003 0.000 0.284 147 G HA3 -0.058 3.900 3.960 -0.003 0.000 0.284 147 G C 0.569 175.683 174.900 0.355 0.000 1.283 147 G CA 1.796 47.015 45.100 0.199 0.000 0.944 147 G HN 1.633 nan 8.290 nan 0.000 0.558 148 K N -0.454 120.122 120.400 0.294 0.000 2.170 148 K HA 0.543 4.861 4.320 -0.003 0.000 0.241 148 K C 0.132 176.941 176.600 0.350 0.000 1.071 148 K CA 0.741 57.162 56.287 0.224 0.000 0.822 148 K CB 0.337 32.924 32.500 0.146 0.000 1.097 148 K HN 0.783 nan 8.250 nan 0.000 0.522 149 K N 0.024 120.560 120.400 0.226 0.000 2.536 149 K HA 0.198 4.516 4.320 -0.003 0.000 0.335 149 K C -2.296 174.316 176.600 0.020 0.000 1.390 149 K CA -0.246 56.074 56.287 0.055 0.000 1.083 149 K CB 0.679 33.210 32.500 0.053 0.000 1.416 149 K HN 0.453 nan 8.250 nan 0.000 0.509 150 V N 5.518 125.395 119.914 -0.061 0.000 2.326 150 V HA 0.522 4.640 4.120 -0.003 0.000 0.281 150 V C -0.012 176.005 176.094 -0.128 0.000 1.015 150 V CA -0.716 61.600 62.300 0.026 0.000 0.823 150 V CB 0.349 32.236 31.823 0.107 0.000 1.009 150 V HN 0.471 nan 8.190 nan 0.000 0.436 151 F N 4.693 124.673 119.950 0.050 0.000 2.459 151 F HA 0.468 4.994 4.527 -0.002 0.000 0.346 151 F C 0.374 176.168 175.800 -0.010 0.000 1.128 151 F CA -0.057 57.946 58.000 0.004 0.000 1.268 151 F CB 0.693 39.770 39.000 0.128 0.000 1.161 151 F HN 0.209 nan 8.300 nan 0.000 0.583 152 L N 2.606 123.844 121.223 0.025 0.000 2.385 152 L HA 0.535 4.873 4.340 -0.003 0.000 0.273 152 L C -0.553 176.359 176.870 0.070 0.000 0.990 152 L CA -0.547 54.236 54.840 -0.094 0.000 0.821 152 L CB 1.979 43.602 42.059 -0.727 0.000 1.279 152 L HN 0.725 nan 8.230 nan 0.000 0.412 153 S N 1.845 117.711 115.700 0.277 0.000 2.599 153 S HA 0.964 5.432 4.470 -0.003 0.000 0.287 153 S C -0.793 173.834 174.600 0.045 0.000 1.105 153 S CA -0.704 57.520 58.200 0.041 0.000 0.899 153 S CB 2.594 65.671 63.200 -0.206 0.000 1.100 153 S HN 0.736 nan 8.310 nan 0.000 0.482 154 A N 0.185 122.712 122.820 -0.488 0.000 2.498 154 A HA 0.910 5.228 4.320 -0.003 0.000 0.298 154 A C -0.396 176.887 177.584 -0.502 0.000 1.075 154 A CA -0.596 51.145 52.037 -0.492 0.000 0.714 154 A CB 1.413 19.826 19.000 -0.979 0.000 1.299 154 A HN 1.899 nan 8.150 nan 0.000 0.407 155 A N 2.544 125.260 122.820 -0.174 0.000 3.218 155 A HA 0.655 4.973 4.320 -0.003 0.000 0.321 155 A C -2.627 174.865 177.584 -0.154 0.000 1.012 155 A CA -1.340 50.713 52.037 0.026 0.000 0.948 155 A CB -0.236 18.997 19.000 0.390 0.000 1.050 155 A HN 0.524 nan 8.150 nan 0.000 0.492 156 P HA 0.125 nan 4.420 nan 0.000 0.272 156 P C -0.535 176.544 177.300 -0.368 0.000 1.223 156 P CA 0.081 62.971 63.100 -0.351 0.000 0.784 156 P CB 0.689 32.096 31.700 -0.488 0.000 0.923 157 Q N 0.654 120.310 119.800 -0.240 0.000 2.394 157 Q HA 0.053 4.392 4.340 -0.003 0.000 0.248 157 Q C 1.614 177.527 176.000 -0.146 0.000 0.992 157 Q CA -0.019 55.646 55.803 -0.231 0.000 0.888 157 Q CB 0.365 29.020 28.738 -0.140 0.000 1.257 157 Q HN 0.659 nan 8.270 nan 0.000 0.462 158 c N -0.809 117.690 118.600 -0.169 0.000 2.432 158 c HA 0.071 4.639 4.570 -0.003 0.000 0.280 158 c C -1.365 173.040 174.090 0.523 0.000 1.353 158 c CA -0.380 55.970 56.329 0.034 0.000 1.766 158 c CB -1.651 40.800 42.510 -0.098 0.000 1.924 158 c HN 0.488 nan 8.230 nan 0.000 0.509 159 P HA 0.158 nan 4.420 nan 0.000 0.267 159 P C -0.594 176.893 177.300 0.312 0.000 1.209 159 P CA 0.676 63.952 63.100 0.293 0.000 0.763 159 P CB -0.026 31.769 31.700 0.158 0.000 0.816 160 F N 6.521 126.524 119.950 0.089 0.000 2.420 160 F HA 0.491 5.016 4.527 -0.003 0.000 0.342 160 F C -1.831 173.901 175.800 -0.113 0.000 1.113 160 F CA -2.420 55.484 58.000 -0.159 0.000 1.059 160 F CB 0.730 39.438 39.000 -0.485 0.000 1.128 160 F HN 0.266 nan 8.300 nan 0.000 0.475 161 P HA 0.166 nan 4.420 nan 0.000 0.281 161 P C -1.363 175.752 177.300 -0.310 0.000 1.264 161 P CA -0.489 62.106 63.100 -0.842 0.000 0.824 161 P CB 0.970 32.325 31.700 -0.575 0.000 1.092 162 D N 1.314 121.587 120.400 -0.212 0.000 2.325 162 D HA -0.007 4.631 4.640 -0.003 0.000 0.251 162 D C 0.973 177.226 176.300 -0.079 0.000 1.196 162 D CA -0.094 53.892 54.000 -0.023 0.000 0.866 162 D CB 0.940 41.788 40.800 0.080 0.000 1.101 162 D HN 0.153 nan 8.370 nan 0.000 0.476 163 Q N 2.059 121.824 119.800 -0.058 0.000 2.224 163 Q HA -0.066 4.272 4.340 -0.003 0.000 0.203 163 Q C 1.577 177.552 176.000 -0.042 0.000 0.970 163 Q CA 0.868 56.642 55.803 -0.048 0.000 0.865 163 Q CB 0.185 28.906 28.738 -0.028 0.000 0.922 163 Q HN 0.438 nan 8.270 nan 0.000 0.445 164 S N 0.152 115.817 115.700 -0.058 0.000 2.458 164 S HA 0.110 4.579 4.470 -0.003 0.000 0.223 164 S C 1.814 176.350 174.600 -0.106 0.000 1.019 164 S CA 0.327 58.484 58.200 -0.072 0.000 0.937 164 S CB 0.265 63.396 63.200 -0.114 0.000 0.788 164 S HN 0.232 nan 8.310 nan 0.000 0.511 165 L N 0.894 122.039 121.223 -0.129 0.000 2.638 165 L HA 0.270 4.608 4.340 -0.003 0.000 0.232 165 L C 1.866 178.626 176.870 -0.184 0.000 1.099 165 L CA 0.012 54.736 54.840 -0.193 0.000 0.883 165 L CB -0.179 41.712 42.059 -0.280 0.000 1.136 165 L HN 0.169 nan 8.230 nan 0.000 0.492 166 N N 0.991 119.624 118.700 -0.112 0.000 2.061 166 N HA -0.255 4.483 4.740 -0.003 0.000 0.193 166 N C 1.768 177.274 175.510 -0.007 0.000 1.030 166 N CA 1.551 54.561 53.050 -0.067 0.000 0.856 166 N CB 0.144 38.586 38.487 -0.074 0.000 1.023 166 N HN -0.029 nan 8.380 nan 0.000 0.424 167 K N 0.353 120.759 120.400 0.010 0.000 2.002 167 K HA 0.071 4.389 4.320 -0.003 0.000 0.209 167 K C 1.830 178.477 176.600 0.079 0.000 1.048 167 K CA 1.431 57.750 56.287 0.054 0.000 0.930 167 K CB -0.884 31.653 32.500 0.061 0.000 0.714 167 K HN 0.245 nan 8.250 nan 0.000 0.438 168 A N 0.524 123.388 122.820 0.073 0.000 1.892 168 A HA -0.172 4.146 4.320 -0.003 0.000 0.218 168 A C 2.239 179.839 177.584 0.026 0.000 1.188 168 A CA 1.866 53.962 52.037 0.098 0.000 0.631 168 A CB -0.842 18.149 19.000 -0.016 0.000 0.822 168 A HN 0.313 nan 8.150 nan 0.000 0.447 169 L N 0.531 121.601 121.223 -0.255 0.000 2.201 169 L HA -0.145 4.194 4.340 -0.003 0.000 0.212 169 L C 2.877 179.816 176.870 0.115 0.000 1.105 169 L CA 1.285 55.907 54.840 -0.363 0.000 0.775 169 L CB -0.413 41.085 42.059 -0.934 0.000 0.913 169 L HN 0.631 nan 8.230 nan 0.000 0.440 170 S N -1.041 114.781 115.700 0.203 0.000 2.469 170 S HA -0.187 4.281 4.470 -0.003 0.000 0.238 170 S C 2.016 176.729 174.600 0.188 0.000 0.998 170 S CA 1.379 59.733 58.200 0.257 0.000 0.957 170 S CB -0.886 62.410 63.200 0.161 0.000 0.764 170 S HN 0.597 nan 8.310 nan 0.000 0.514 171 T N -1.978 112.674 114.554 0.164 0.000 2.962 171 T HA 0.230 4.578 4.350 -0.003 0.000 0.270 171 T C 1.858 176.624 174.700 0.109 0.000 1.088 171 T CA 1.145 63.315 62.100 0.116 0.000 1.127 171 T CB -1.248 67.672 68.868 0.087 0.000 0.883 171 T HN 1.350 nan 8.240 nan 0.000 0.493 172 G N 1.103 110.010 108.800 0.179 0.000 2.155 172 G HA2 -0.249 3.710 3.960 -0.003 0.000 0.257 172 G HA3 -0.249 3.710 3.960 -0.003 0.000 0.257 172 G C 0.623 175.565 174.900 0.071 0.000 0.983 172 G CA 0.497 45.694 45.100 0.163 0.000 0.676 172 G HN 0.591 nan 8.290 nan 0.000 0.528 173 L N -0.993 120.233 121.223 0.005 0.000 2.567 173 L HA 0.381 4.719 4.340 -0.003 0.000 0.225 173 L C 0.866 177.526 176.870 -0.349 0.000 1.119 173 L CA -0.286 54.439 54.840 -0.192 0.000 0.871 173 L CB 0.024 41.901 42.059 -0.305 0.000 1.036 173 L HN 0.170 nan 8.230 nan 0.000 0.459 174 F N 0.859 120.685 119.950 -0.207 0.000 2.467 174 F HA 0.024 4.549 4.527 -0.003 0.000 0.362 174 F C 1.541 177.176 175.800 -0.276 0.000 1.090 174 F CA -0.036 57.792 58.000 -0.286 0.000 1.202 174 F CB 0.509 39.278 39.000 -0.386 0.000 1.113 174 F HN -0.019 nan 8.300 nan 0.000 0.541 175 D N 2.261 122.514 120.400 -0.246 0.000 2.123 175 D HA -0.140 4.498 4.640 -0.003 0.000 0.200 175 D C -0.277 175.717 176.300 -0.510 0.000 0.976 175 D CA 1.662 55.398 54.000 -0.441 0.000 0.831 175 D CB 0.116 40.516 40.800 -0.666 0.000 0.974 175 D HN 0.292 nan 8.370 nan 0.000 0.469 176 Y N -0.600 119.611 120.300 -0.149 0.000 2.477 176 Y HA 0.450 4.999 4.550 -0.002 0.000 0.347 176 Y C -0.286 175.167 175.900 -0.745 0.000 0.981 176 Y CA -1.107 56.766 58.100 -0.378 0.000 1.033 176 Y CB 2.240 40.355 38.460 -0.576 0.000 1.245 176 Y HN -0.414 nan 8.280 nan 0.000 0.455 177 V N 1.990 121.508 119.914 -0.659 0.000 2.482 177 V HA 0.295 4.413 4.120 -0.003 0.000 0.295 177 V C -1.617 174.208 176.094 -0.449 0.000 1.026 177 V CA -1.241 60.529 62.300 -0.883 0.000 0.856 177 V CB 0.819 31.924 31.823 -1.196 0.000 1.001 177 V HN 0.743 nan 8.190 nan 0.000 0.424 178 W N 4.411 125.689 121.300 -0.037 0.000 2.283 178 W HA 0.731 5.390 4.660 -0.002 0.000 0.317 178 W C -0.504 176.003 176.519 -0.020 0.000 1.042 178 W CA -1.127 56.297 57.345 0.132 0.000 1.348 178 W CB 0.474 30.031 29.460 0.160 0.000 1.216 178 W HN 0.265 nan 8.180 nan 0.000 0.404 179 V N 4.996 124.983 119.914 0.122 0.000 2.488 179 V HA 0.051 4.170 4.120 -0.003 0.000 0.277 179 V C 0.411 176.258 176.094 -0.412 0.000 1.046 179 V CA -0.659 61.370 62.300 -0.453 0.000 0.986 179 V CB 0.866 32.174 31.823 -0.860 0.000 0.989 179 V HN 0.422 nan 8.190 nan 0.000 0.475 180 Q N 4.767 124.302 119.800 -0.442 0.000 2.369 180 Q HA 0.270 4.608 4.340 -0.003 0.000 0.247 180 Q C -0.547 175.225 176.000 -0.379 0.000 1.083 180 Q CA 0.070 55.677 55.803 -0.328 0.000 0.905 180 Q CB 0.298 28.694 28.738 -0.571 0.000 1.305 180 Q HN 0.646 nan 8.270 nan 0.000 0.465 181 F N 3.901 124.017 119.950 0.276 0.000 2.871 181 F HA 0.169 4.694 4.527 -0.003 0.000 0.317 181 F C -0.204 175.836 175.800 0.400 0.000 1.193 181 F CA -0.655 57.568 58.000 0.372 0.000 1.311 181 F CB -0.366 38.984 39.000 0.583 0.000 1.380 181 F HN 0.343 nan 8.300 nan 0.000 0.557 182 Y N -3.441 117.017 120.300 0.263 0.000 2.656 182 Y HA 0.402 4.951 4.550 -0.002 0.000 0.334 182 Y C 0.201 176.172 175.900 0.117 0.000 1.179 182 Y CA -2.511 55.708 58.100 0.199 0.000 1.050 182 Y CB 0.427 38.998 38.460 0.185 0.000 1.308 182 Y HN -0.020 nan 8.280 nan 0.000 0.456 183 N N 0.991 119.832 118.700 0.234 0.000 2.708 183 N HA -0.231 4.508 4.740 -0.003 0.000 0.249 183 N C -1.298 174.238 175.510 0.043 0.000 1.097 183 N CA 1.221 54.333 53.050 0.104 0.000 0.710 183 N CB -1.202 37.313 38.487 0.047 0.000 1.032 183 N HN 0.786 nan 8.380 nan 0.000 0.551 184 N N -1.140 117.616 118.700 0.093 0.000 2.751 184 N HA 0.135 4.873 4.740 -0.003 0.000 0.234 184 N C -2.207 173.395 175.510 0.153 0.000 1.403 184 N CA -0.693 52.415 53.050 0.096 0.000 0.747 184 N CB 1.713 40.247 38.487 0.078 0.000 1.326 184 N HN -0.091 nan 8.380 nan 0.000 0.532 185 P HA -0.229 nan 4.420 nan 0.000 0.217 185 P C 1.610 178.998 177.300 0.145 0.000 1.148 185 P CA 1.403 64.583 63.100 0.133 0.000 0.828 185 P CB 0.334 32.092 31.700 0.097 0.000 0.783 186 Q N -0.524 119.361 119.800 0.143 0.000 2.364 186 Q HA -0.134 4.205 4.340 -0.003 0.000 0.207 186 Q C 0.933 177.057 176.000 0.208 0.000 0.970 186 Q CA 1.794 57.685 55.803 0.147 0.000 0.888 186 Q CB -0.769 28.047 28.738 0.129 0.000 0.951 186 Q HN 0.351 nan 8.270 nan 0.000 0.469 187 c N -1.572 117.199 118.600 0.285 0.000 3.772 187 c HA 0.466 5.034 4.570 -0.003 0.000 0.293 187 c C 0.131 174.578 174.090 0.595 0.000 1.659 187 c CA -1.051 55.533 56.329 0.426 0.000 1.810 187 c CB -0.650 42.156 42.510 0.495 0.000 3.059 187 c HN 0.239 nan 8.230 nan 0.000 0.617 188 E N 1.045 121.514 120.200 0.448 0.000 2.390 188 E HA 0.300 4.648 4.350 -0.003 0.000 0.261 188 E C -0.632 176.192 176.600 0.373 0.000 1.076 188 E CA -0.245 56.429 56.400 0.457 0.000 0.905 188 E CB 0.785 30.671 29.700 0.309 0.000 0.984 188 E HN 0.505 nan 8.360 nan 0.000 0.427 189 F N 2.275 122.288 119.950 0.105 0.000 2.495 189 F HA 0.136 4.662 4.527 -0.003 0.000 0.365 189 F C -0.282 175.495 175.800 -0.037 0.000 1.090 189 F CA 0.092 58.017 58.000 -0.124 0.000 1.235 189 F CB 0.410 39.053 39.000 -0.595 0.000 1.119 189 F HN 0.341 nan 8.300 nan 0.000 0.562 190 N N 3.631 121.780 118.700 -0.917 0.000 2.352 190 N HA 0.126 4.865 4.740 -0.003 0.000 0.291 190 N C 0.105 174.983 175.510 -1.054 0.000 1.040 190 N CA -0.486 52.145 53.050 -0.698 0.000 0.864 190 N CB 1.978 40.292 38.487 -0.289 0.000 1.440 190 N HN 0.589 nan 8.380 nan 0.000 0.483 191 S N 1.796 117.075 115.700 -0.702 0.000 2.374 191 S HA -0.152 4.316 4.470 -0.003 0.000 0.227 191 S C 1.888 176.341 174.600 -0.246 0.000 1.037 191 S CA 2.123 60.104 58.200 -0.365 0.000 1.024 191 S CB -0.408 62.778 63.200 -0.023 0.000 0.861 191 S HN 0.771 nan 8.310 nan 0.000 0.456 192 G N 0.575 109.261 108.800 -0.191 0.000 2.448 192 G HA2 0.010 3.968 3.960 -0.003 0.000 0.218 192 G HA3 0.010 3.968 3.960 -0.003 0.000 0.218 192 G C 0.645 175.467 174.900 -0.130 0.000 1.135 192 G CA 0.183 45.212 45.100 -0.119 0.000 0.784 192 G HN 0.595 nan 8.290 nan 0.000 0.543 193 N N 0.303 118.888 118.700 -0.193 0.000 2.733 193 N HA 0.156 4.894 4.740 -0.003 0.000 0.271 193 N C -2.305 173.086 175.510 -0.199 0.000 1.720 193 N CA -0.828 52.133 53.050 -0.148 0.000 0.803 193 N CB 2.270 40.702 38.487 -0.092 0.000 1.208 193 N HN 0.138 nan 8.380 nan 0.000 0.498 194 P HA -0.048 nan 4.420 nan 0.000 0.241 194 P C 1.503 178.793 177.300 -0.016 0.000 1.191 194 P CA 0.662 63.636 63.100 -0.209 0.000 0.771 194 P CB 0.311 31.959 31.700 -0.086 0.000 0.929 195 S N 0.010 115.688 115.700 -0.038 0.000 2.382 195 S HA -0.184 4.285 4.470 -0.003 0.000 0.228 195 S C 1.886 176.509 174.600 0.039 0.000 1.027 195 S CA 1.146 59.335 58.200 -0.018 0.000 0.991 195 S CB -1.293 61.895 63.200 -0.020 0.000 0.823 195 S HN 0.005 nan 8.310 nan 0.000 0.469 196 N N 1.385 120.128 118.700 0.072 0.000 2.069 196 N HA -0.042 4.696 4.740 -0.003 0.000 0.191 196 N C 1.348 176.987 175.510 0.216 0.000 1.031 196 N CA 1.603 54.732 53.050 0.132 0.000 0.852 196 N CB -0.890 37.681 38.487 0.140 0.000 1.018 196 N HN 0.601 nan 8.380 nan 0.000 0.423 197 F N 1.888 121.912 119.950 0.123 0.000 2.102 197 F HA -0.096 4.429 4.527 -0.003 0.000 0.298 197 F C 2.280 178.188 175.800 0.180 0.000 1.105 197 F CA 1.336 59.441 58.000 0.174 0.000 1.239 197 F CB -0.051 39.051 39.000 0.170 0.000 0.991 197 F HN -0.098 nan 8.300 nan 0.000 0.474 198 R N 0.233 120.724 120.500 -0.015 0.000 2.081 198 R HA -0.155 4.183 4.340 -0.003 0.000 0.235 198 R C 1.942 178.271 176.300 0.049 0.000 1.131 198 R CA 1.511 57.485 56.100 -0.210 0.000 0.960 198 R CB -0.610 29.338 30.300 -0.587 0.000 0.856 198 R HN 0.295 nan 8.270 nan 0.000 0.436 199 N N 0.057 118.783 118.700 0.044 0.000 2.120 199 N HA -0.148 4.590 4.740 -0.003 0.000 0.188 199 N C 1.744 177.322 175.510 0.112 0.000 1.024 199 N CA 1.419 54.514 53.050 0.074 0.000 0.852 199 N CB -0.388 38.128 38.487 0.049 0.000 1.003 199 N HN 0.061 nan 8.380 nan 0.000 0.424 200 S N -0.006 115.802 115.700 0.180 0.000 2.345 200 S HA -0.120 4.348 4.470 -0.003 0.000 0.220 200 S C 1.698 176.603 174.600 0.508 0.000 1.031 200 S CA 0.888 59.317 58.200 0.382 0.000 0.996 200 S CB -0.473 63.089 63.200 0.603 0.000 0.882 200 S HN 0.567 nan 8.310 nan 0.000 0.445 201 W N 2.444 123.799 121.300 0.092 0.000 2.318 201 W HA -0.262 4.396 4.660 -0.003 0.000 0.313 201 W C 2.041 178.616 176.519 0.094 0.000 1.221 201 W CA 2.090 59.489 57.345 0.090 0.000 1.266 201 W CB -1.032 28.269 29.460 -0.265 0.000 1.150 201 W HN 0.464 nan 8.180 nan 0.000 0.496 202 N N 0.961 119.776 118.700 0.191 0.000 2.069 202 N HA -0.258 4.480 4.740 -0.003 0.000 0.191 202 N C 1.856 177.258 175.510 -0.180 0.000 1.031 202 N CA 2.579 55.634 53.050 0.008 0.000 0.852 202 N CB -0.725 37.842 38.487 0.133 0.000 1.018 202 N HN 0.163 nan 8.380 nan 0.000 0.423 203 K N -0.974 119.324 120.400 -0.170 0.000 2.026 203 K HA -0.138 4.180 4.320 -0.003 0.000 0.208 203 K C 1.980 178.277 176.600 -0.506 0.000 1.048 203 K CA 1.454 57.488 56.287 -0.421 0.000 0.929 203 K CB -0.322 31.845 32.500 -0.555 0.000 0.713 203 K HN 0.267 nan 8.250 nan 0.000 0.439 204 W N 0.930 122.074 121.300 -0.260 0.000 2.333 204 W HA -0.219 4.440 4.660 -0.002 0.000 0.316 204 W C 2.628 178.718 176.519 -0.715 0.000 1.215 204 W CA 2.092 59.342 57.345 -0.158 0.000 1.278 204 W CB -0.858 28.567 29.460 -0.059 0.000 1.154 204 W HN 0.268 nan 8.180 nan 0.000 0.486 205 T N -3.556 110.440 114.554 -0.930 0.000 2.833 205 T HA -0.156 4.193 4.350 -0.003 0.000 0.269 205 T C 1.632 176.049 174.700 -0.471 0.000 1.054 205 T CA 1.643 63.053 62.100 -1.151 0.000 1.135 205 T CB -0.745 67.483 68.868 -1.067 0.000 0.869 205 T HN -0.036 nan 8.240 nan 0.000 0.466 206 S N 1.153 116.631 115.700 -0.371 0.000 2.489 206 S HA 0.089 4.557 4.470 -0.003 0.000 0.228 206 S C 2.142 176.580 174.600 -0.270 0.000 0.995 206 S CA 0.651 58.694 58.200 -0.261 0.000 0.934 206 S CB -0.204 62.843 63.200 -0.254 0.000 0.771 206 S HN 0.587 nan 8.310 nan 0.000 0.522 207 S N 0.210 115.710 115.700 -0.335 0.000 2.503 207 S HA 0.375 4.844 4.470 -0.003 0.000 0.215 207 S C -0.083 174.039 174.600 -0.796 0.000 1.003 207 S CA 0.083 57.944 58.200 -0.565 0.000 0.910 207 S CB 0.199 62.991 63.200 -0.679 0.000 0.790 207 S HN 0.380 nan 8.310 nan 0.000 0.514 208 F N 1.166 121.239 119.950 0.205 0.000 2.588 208 F HA 0.424 4.949 4.527 -0.003 0.000 0.310 208 F C -0.111 175.863 175.800 0.289 0.000 1.082 208 F CA -1.333 56.838 58.000 0.285 0.000 0.929 208 F CB 1.029 40.284 39.000 0.425 0.000 1.254 208 F HN -0.220 nan 8.300 nan 0.000 0.455 209 N N 2.251 121.174 118.700 0.370 0.000 2.868 209 N HA 0.599 5.338 4.740 -0.003 0.000 0.252 209 N C -1.166 174.485 175.510 0.234 0.000 1.130 209 N CA 0.140 53.340 53.050 0.250 0.000 1.026 209 N CB 0.183 38.758 38.487 0.146 0.000 1.335 209 N HN 0.780 nan 8.380 nan 0.000 0.516 210 A N 1.974 124.969 122.820 0.292 0.000 2.569 210 A HA 0.586 4.904 4.320 -0.003 0.000 0.290 210 A C -0.864 176.831 177.584 0.186 0.000 1.136 210 A CA -0.795 51.305 52.037 0.105 0.000 0.710 210 A CB 1.165 20.078 19.000 -0.145 0.000 1.303 210 A HN 0.245 nan 8.150 nan 0.000 0.413 211 K N 0.737 121.225 120.400 0.146 0.000 2.297 211 K HA 0.435 4.754 4.320 -0.003 0.000 0.286 211 K C -1.590 175.143 176.600 0.221 0.000 1.053 211 K CA 0.386 56.840 56.287 0.278 0.000 0.940 211 K CB 0.239 33.001 32.500 0.436 0.000 1.019 211 K HN 0.476 nan 8.250 nan 0.000 0.475 212 F N 2.575 122.643 119.950 0.196 0.000 2.421 212 F HA 0.283 4.808 4.527 -0.003 0.000 0.337 212 F C -0.049 175.982 175.800 0.385 0.000 1.105 212 F CA -0.446 57.711 58.000 0.262 0.000 1.049 212 F CB 0.899 39.849 39.000 -0.083 0.000 1.139 212 F HN 0.353 nan 8.300 nan 0.000 0.479 213 Y N 1.453 122.149 120.300 0.660 0.000 2.446 213 Y HA 0.523 5.071 4.550 -0.003 0.000 0.345 213 Y C -0.450 175.976 175.900 0.876 0.000 0.984 213 Y CA -1.389 57.115 58.100 0.674 0.000 1.058 213 Y CB 1.601 40.416 38.460 0.591 0.000 1.220 213 Y HN 0.134 nan 8.280 nan 0.000 0.455 214 V N 2.996 123.430 119.914 0.866 0.000 2.387 214 V HA 0.335 4.454 4.120 -0.003 0.000 0.260 214 V C 0.632 177.174 176.094 0.747 0.000 1.054 214 V CA -0.543 62.275 62.300 0.863 0.000 0.967 214 V CB 0.173 32.268 31.823 0.453 0.000 1.036 214 V HN 0.935 nan 8.190 nan 0.000 0.481 215 G N 5.984 115.276 108.800 0.820 0.000 2.333 215 G HA2 0.604 4.563 3.960 -0.003 0.000 0.290 215 G HA3 0.604 4.563 3.960 -0.003 0.000 0.290 215 G C -0.781 174.537 174.900 0.696 0.000 1.150 215 G CA -0.249 45.235 45.100 0.640 0.000 0.895 215 G HN 0.579 nan 8.290 nan 0.000 0.444 216 L N 3.437 124.930 121.223 0.450 0.000 2.376 216 L HA 0.518 4.856 4.340 -0.003 0.000 0.258 216 L C -2.304 174.406 176.870 -0.267 0.000 1.013 216 L CA -2.426 52.524 54.840 0.184 0.000 0.822 216 L CB 3.514 45.630 42.059 0.095 0.000 1.388 216 L HN 0.312 nan 8.230 nan 0.000 0.413 217 P HA 0.132 nan 4.420 nan 0.000 0.280 217 P C -0.246 176.898 177.300 -0.258 0.000 1.244 217 P CA -0.331 62.512 63.100 -0.427 0.000 0.784 217 P CB 1.528 33.028 31.700 -0.334 0.000 0.913 218 A N 2.658 125.348 122.820 -0.217 0.000 2.169 218 A HA 0.161 4.479 4.320 -0.003 0.000 0.212 218 A C 0.879 178.382 177.584 -0.134 0.000 1.153 218 A CA 0.877 52.720 52.037 -0.323 0.000 0.756 218 A CB -0.510 18.414 19.000 -0.127 0.000 0.813 218 A HN 0.684 nan 8.150 nan 0.000 0.471 219 S N -2.856 112.783 115.700 -0.101 0.000 2.579 219 S HA 0.556 5.025 4.470 -0.003 0.000 0.272 219 S C -2.682 171.608 174.600 -0.516 0.000 1.141 219 S CA -0.993 57.043 58.200 -0.274 0.000 0.843 219 S CB 1.728 64.838 63.200 -0.150 0.000 1.122 219 S HN -0.075 nan 8.310 nan 0.000 0.468 220 P HA -0.033 nan 4.420 nan 0.000 0.222 220 P C 0.747 177.934 177.300 -0.188 0.000 1.147 220 P CA 1.084 63.845 63.100 -0.565 0.000 0.790 220 P CB -0.042 31.352 31.700 -0.510 0.000 0.780 221 E N -0.300 119.814 120.200 -0.145 0.000 2.358 221 E HA 0.035 4.384 4.350 -0.003 0.000 0.195 221 E C 1.731 178.354 176.600 0.039 0.000 1.010 221 E CA 0.538 56.923 56.400 -0.025 0.000 0.856 221 E CB -0.203 29.501 29.700 0.006 0.000 0.795 221 E HN 0.213 nan 8.360 nan 0.000 0.504 222 A N 0.739 123.580 122.820 0.036 0.000 2.275 222 A HA 0.477 4.795 4.320 -0.003 0.000 0.212 222 A C 0.659 178.326 177.584 0.137 0.000 1.201 222 A CA 0.408 52.528 52.037 0.139 0.000 0.843 222 A CB 0.376 19.468 19.000 0.154 0.000 0.873 222 A HN 0.149 nan 8.150 nan 0.000 0.492 223 A N -2.389 120.487 122.820 0.093 0.000 2.589 223 A HA 0.558 4.876 4.320 -0.003 0.000 0.296 223 A C 0.876 178.539 177.584 0.131 0.000 1.062 223 A CA 0.082 52.207 52.037 0.147 0.000 0.686 223 A CB 0.142 19.255 19.000 0.188 0.000 1.282 223 A HN 0.633 nan 8.150 nan 0.000 0.404 224 G N 0.309 109.191 108.800 0.136 0.000 2.471 224 G HA2 0.344 4.303 3.960 -0.003 0.000 0.219 224 G HA3 0.344 4.303 3.960 -0.003 0.000 0.219 224 G C 0.612 175.586 174.900 0.124 0.000 1.125 224 G CA 1.458 46.622 45.100 0.107 0.000 0.775 224 G HN 2.019 nan 8.290 nan 0.000 0.548 225 S N -4.003 111.800 115.700 0.173 0.000 2.587 225 S HA 0.532 5.000 4.470 -0.003 0.000 0.269 225 S C 0.367 175.128 174.600 0.268 0.000 1.154 225 S CA 0.287 58.601 58.200 0.190 0.000 0.824 225 S CB 1.359 64.652 63.200 0.155 0.000 1.118 225 S HN 1.610 nan 8.310 nan 0.000 0.462 226 G N -0.059 108.901 108.800 0.266 0.000 2.194 226 G HA2 -0.233 3.726 3.960 -0.003 0.000 0.236 226 G HA3 -0.233 3.726 3.960 -0.003 0.000 0.236 226 G C -0.124 174.946 174.900 0.284 0.000 0.987 226 G CA 0.041 45.331 45.100 0.316 0.000 0.635 226 G HN 1.624 nan 8.290 nan 0.000 0.520 227 Y N 1.511 121.891 120.300 0.133 0.000 2.712 227 Y HA 0.404 4.953 4.550 -0.003 0.000 0.333 227 Y C 0.243 176.218 175.900 0.125 0.000 1.225 227 Y CA 0.341 58.484 58.100 0.073 0.000 1.499 227 Y CB 0.841 39.327 38.460 0.043 0.000 1.288 227 Y HN 0.225 nan 8.280 nan 0.000 0.575 228 V N 9.177 128.643 119.914 -0.746 0.000 2.407 228 V HA 0.312 4.430 4.120 -0.003 0.000 0.291 228 V C -2.243 173.421 176.094 -0.716 0.000 1.018 228 V CA -2.229 59.787 62.300 -0.473 0.000 0.842 228 V CB 1.368 33.054 31.823 -0.229 0.000 0.996 228 V HN 0.730 nan 8.190 nan 0.000 0.426 229 P HA 0.080 nan 4.420 nan 0.000 0.264 229 P C -1.814 175.405 177.300 -0.136 0.000 1.183 229 P CA -0.906 62.123 63.100 -0.118 0.000 0.763 229 P CB 0.261 31.998 31.700 0.061 0.000 0.807 230 P HA -0.229 nan 4.420 nan 0.000 0.216 230 P C 1.227 178.375 177.300 -0.252 0.000 1.150 230 P CA 1.693 64.528 63.100 -0.442 0.000 0.843 230 P CB 0.000 31.352 31.700 -0.581 0.000 0.787 231 Q N 0.048 119.758 119.800 -0.151 0.000 2.119 231 Q HA -0.131 4.207 4.340 -0.003 0.000 0.201 231 Q C 2.387 178.320 176.000 -0.111 0.000 0.972 231 Q CA 1.390 57.126 55.803 -0.112 0.000 0.847 231 Q CB -0.758 27.941 28.738 -0.064 0.000 0.903 231 Q HN 0.489 nan 8.270 nan 0.000 0.433 232 Q N -0.032 119.707 119.800 -0.100 0.000 2.079 232 Q HA -0.131 4.207 4.340 -0.003 0.000 0.200 232 Q C 2.161 178.009 176.000 -0.253 0.000 0.974 232 Q CA 0.881 56.623 55.803 -0.101 0.000 0.840 232 Q CB -0.177 28.556 28.738 -0.007 0.000 0.898 232 Q HN 0.212 nan 8.270 nan 0.000 0.430 233 L N 0.869 121.919 121.223 -0.288 0.000 1.990 233 L HA -0.226 4.112 4.340 -0.003 0.000 0.213 233 L C 2.034 178.734 176.870 -0.283 0.000 1.072 233 L CA 1.718 56.348 54.840 -0.350 0.000 0.755 233 L CB -0.369 41.556 42.059 -0.224 0.000 0.889 233 L HN 0.195 nan 8.230 nan 0.000 0.432 234 I N -0.315 120.128 120.570 -0.211 0.000 2.179 234 I HA -0.297 3.872 4.170 -0.003 0.000 0.242 234 I C 1.951 177.979 176.117 -0.148 0.000 1.088 234 I CA 1.418 62.620 61.300 -0.163 0.000 1.357 234 I CB -0.466 37.452 38.000 -0.137 0.000 1.051 234 I HN 0.385 nan 8.210 nan 0.000 0.409 235 N N -0.001 118.618 118.700 -0.135 0.000 2.333 235 N HA -0.087 4.651 4.740 -0.003 0.000 0.178 235 N C 1.684 177.138 175.510 -0.093 0.000 1.018 235 N CA 1.004 53.998 53.050 -0.093 0.000 0.882 235 N CB 0.039 38.489 38.487 -0.062 0.000 0.984 235 N HN 0.505 nan 8.380 nan 0.000 0.434 236 Q N -0.794 118.915 119.800 -0.151 0.000 2.471 236 Q HA 0.223 4.562 4.340 -0.003 0.000 0.241 236 Q C 1.700 177.557 176.000 -0.239 0.000 0.886 236 Q CA 0.173 55.902 55.803 -0.124 0.000 0.953 236 Q CB 0.785 29.524 28.738 0.001 0.000 1.108 236 Q HN 0.023 nan 8.270 nan 0.000 0.575 237 V N 1.129 120.757 119.914 -0.477 0.000 2.374 237 V HA -0.119 3.999 4.120 -0.003 0.000 0.241 237 V C 2.130 178.070 176.094 -0.257 0.000 1.034 237 V CA 1.138 63.133 62.300 -0.509 0.000 1.037 237 V CB -0.337 30.966 31.823 -0.867 0.000 0.682 237 V HN 0.260 nan 8.190 nan 0.000 0.463 238 L N 0.099 121.159 121.223 -0.273 0.000 2.046 238 L HA -0.114 4.225 4.340 -0.003 0.000 0.208 238 L C -0.064 176.640 176.870 -0.276 0.000 1.077 238 L CA 1.789 56.456 54.840 -0.289 0.000 0.747 238 L CB -1.826 40.103 42.059 -0.217 0.000 0.896 238 L HN 0.361 nan 8.230 nan 0.000 0.432 239 P HA -0.216 nan 4.420 nan 0.000 0.218 239 P C 1.470 178.729 177.300 -0.067 0.000 1.148 239 P CA 1.428 64.464 63.100 -0.106 0.000 0.822 239 P CB -0.015 31.658 31.700 -0.045 0.000 0.784 240 F N 0.753 120.601 119.950 -0.169 0.000 2.118 240 F HA -0.144 4.381 4.527 -0.003 0.000 0.293 240 F C 1.935 177.625 175.800 -0.184 0.000 1.102 240 F CA 1.083 59.011 58.000 -0.120 0.000 1.247 240 F CB -0.627 38.338 39.000 -0.058 0.000 1.017 240 F HN -0.248 nan 8.300 nan 0.000 0.475 241 V N -1.214 118.333 119.914 -0.612 0.000 2.626 241 V HA -0.192 3.926 4.120 -0.003 0.000 0.252 241 V C 2.002 177.722 176.094 -0.623 0.000 1.067 241 V CA 1.888 63.643 62.300 -0.908 0.000 1.081 241 V CB -1.156 29.961 31.823 -1.178 0.000 0.686 241 V HN 0.327 nan 8.190 nan 0.000 0.468 242 K N 0.300 120.268 120.400 -0.720 0.000 2.362 242 K HA -0.003 4.315 4.320 -0.003 0.000 0.200 242 K C 2.300 178.765 176.600 -0.226 0.000 1.046 242 K CA 1.067 56.987 56.287 -0.612 0.000 0.952 242 K CB -0.202 32.001 32.500 -0.496 0.000 0.753 242 K HN 0.510 nan 8.250 nan 0.000 0.466 243 R N 0.393 120.759 120.500 -0.223 0.000 2.237 243 R HA 0.020 4.358 4.340 -0.003 0.000 0.219 243 R C 0.330 176.606 176.300 -0.039 0.000 1.080 243 R CA 0.359 56.388 56.100 -0.118 0.000 0.995 243 R CB 0.038 30.254 30.300 -0.139 0.000 0.875 243 R HN -0.051 nan 8.270 nan 0.000 0.462 244 S N 1.698 117.414 115.700 0.027 0.000 2.499 244 S HA 0.126 4.594 4.470 -0.003 0.000 0.275 244 S C -1.784 172.922 174.600 0.177 0.000 1.257 244 S CA -1.205 57.079 58.200 0.139 0.000 1.050 244 S CB 1.503 64.899 63.200 0.326 0.000 0.937 244 S HN -0.025 nan 8.310 nan 0.000 0.490 245 P HA -0.039 nan 4.420 nan 0.000 0.222 245 P C 0.565 177.975 177.300 0.182 0.000 1.147 245 P CA 0.918 64.099 63.100 0.135 0.000 0.790 245 P CB 0.152 31.906 31.700 0.091 0.000 0.780 246 K N -2.051 118.470 120.400 0.202 0.000 2.487 246 K HA -0.028 4.290 4.320 -0.003 0.000 0.192 246 K C 0.472 177.275 176.600 0.337 0.000 1.027 246 K CA -0.229 56.211 56.287 0.254 0.000 1.054 246 K CB -0.377 32.281 32.500 0.263 0.000 0.824 246 K HN 0.176 nan 8.250 nan 0.000 0.510 247 Y N 0.578 121.043 120.300 0.274 0.000 2.632 247 Y HA 0.034 4.582 4.550 -0.003 0.000 0.329 247 Y C 1.138 177.092 175.900 0.089 0.000 1.174 247 Y CA 0.062 58.357 58.100 0.326 0.000 1.469 247 Y CB 0.837 39.456 38.460 0.265 0.000 1.242 247 Y HN 0.033 nan 8.280 nan 0.000 0.540 248 G N 2.740 111.027 108.800 -0.855 0.000 2.781 248 G HA2 0.469 4.427 3.960 -0.003 0.000 0.208 248 G HA3 0.469 4.427 3.960 -0.003 0.000 0.208 248 G C 0.413 174.417 174.900 -1.494 0.000 1.099 248 G CA 0.345 44.758 45.100 -1.144 0.000 0.776 248 G HN 1.328 nan 8.290 nan 0.000 0.532 249 G N -1.249 106.491 108.800 -1.767 0.000 2.288 249 G HA2 0.294 4.252 3.960 -0.003 0.000 0.227 249 G HA3 0.294 4.252 3.960 -0.003 0.000 0.227 249 G C -1.756 173.165 174.900 0.035 0.000 1.339 249 G CA -0.009 44.680 45.100 -0.684 0.000 1.057 249 G HN 0.690 nan 8.290 nan 0.000 0.470 250 V N 1.649 121.779 119.914 0.361 0.000 2.656 250 V HA 0.777 4.896 4.120 -0.003 0.000 0.307 250 V C -0.007 176.307 176.094 0.366 0.000 1.051 250 V CA -0.666 61.875 62.300 0.402 0.000 0.893 250 V CB 1.813 33.817 31.823 0.302 0.000 0.999 250 V HN 0.909 nan 8.190 nan 0.000 0.426 251 M N 5.776 125.573 119.600 0.328 0.000 2.364 251 M HA 0.633 5.111 4.480 -0.003 0.000 0.334 251 M C -1.985 174.408 176.300 0.155 0.000 1.107 251 M CA -0.481 54.866 55.300 0.079 0.000 0.988 251 M CB 1.527 34.109 32.600 -0.030 0.000 1.673 251 M HN 0.557 nan 8.290 nan 0.000 0.441 252 L N 4.595 125.862 121.223 0.074 0.000 2.341 252 L HA 0.485 4.824 4.340 -0.003 0.000 0.278 252 L C -1.134 175.831 176.870 0.159 0.000 1.005 252 L CA -0.604 54.290 54.840 0.090 0.000 0.818 252 L CB 2.139 44.235 42.059 0.061 0.000 1.259 252 L HN 0.719 nan 8.230 nan 0.000 0.418 253 W N 5.796 127.076 121.300 -0.033 0.000 2.314 253 W HA 0.329 4.989 4.660 -0.001 0.000 0.310 253 W C -1.226 175.244 176.519 -0.081 0.000 1.075 253 W CA -0.252 57.072 57.345 -0.036 0.000 1.253 253 W CB 1.480 30.898 29.460 -0.070 0.000 1.238 253 W HN 0.703 nan 8.180 nan 0.000 0.440 254 D N 3.277 123.393 120.400 -0.474 0.000 2.798 254 D HA 0.235 4.874 4.640 -0.003 0.000 0.308 254 D C 0.871 176.983 176.300 -0.314 0.000 1.187 254 D CA -0.631 52.959 54.000 -0.683 0.000 1.033 254 D CB 0.674 40.586 40.800 -1.480 0.000 1.445 254 D HN 0.207 nan 8.370 nan 0.000 0.550 255 R N -0.391 119.952 120.500 -0.262 0.000 2.083 255 R HA -0.079 4.260 4.340 -0.003 0.000 0.237 255 R C 2.041 178.340 176.300 -0.002 0.000 1.137 255 R CA 1.624 57.679 56.100 -0.075 0.000 0.951 255 R CB -1.372 28.967 30.300 0.066 0.000 0.851 255 R HN 0.466 nan 8.270 nan 0.000 0.434 256 F N 1.054 120.916 119.950 -0.147 0.000 2.065 256 F HA -0.239 4.287 4.527 -0.002 0.000 0.298 256 F C 1.573 177.328 175.800 -0.074 0.000 1.112 256 F CA 2.535 60.476 58.000 -0.099 0.000 1.212 256 F CB -0.585 38.330 39.000 -0.142 0.000 0.975 256 F HN 0.184 nan 8.300 nan 0.000 0.476 257 N N -0.203 118.461 118.700 -0.060 0.000 2.270 257 N HA -0.157 4.582 4.740 -0.003 0.000 0.181 257 N C 1.467 176.907 175.510 -0.115 0.000 1.016 257 N CA 1.167 54.151 53.050 -0.109 0.000 0.870 257 N CB -0.336 38.149 38.487 -0.002 0.000 0.979 257 N HN 0.312 nan 8.380 nan 0.000 0.431 258 D N 0.572 120.936 120.400 -0.060 0.000 2.117 258 D HA -0.059 4.579 4.640 -0.003 0.000 0.197 258 D C 1.808 178.113 176.300 0.008 0.000 0.987 258 D CA 0.724 54.748 54.000 0.040 0.000 0.829 258 D CB -0.117 40.761 40.800 0.130 0.000 0.961 258 D HN 0.155 nan 8.370 nan 0.000 0.460 259 L N 0.054 121.241 121.223 -0.060 0.000 2.042 259 L HA -0.199 4.139 4.340 -0.003 0.000 0.210 259 L C 2.526 179.303 176.870 -0.155 0.000 1.076 259 L CA 1.286 56.069 54.840 -0.095 0.000 0.749 259 L CB -0.295 41.677 42.059 -0.144 0.000 0.893 259 L HN 0.085 nan 8.230 nan 0.000 0.432 260 K N -0.585 119.655 120.400 -0.266 0.000 2.026 260 K HA -0.188 4.131 4.320 -0.003 0.000 0.208 260 K C 1.889 178.427 176.600 -0.103 0.000 1.048 260 K CA 2.040 58.181 56.287 -0.242 0.000 0.929 260 K CB 0.011 32.312 32.500 -0.332 0.000 0.713 260 K HN 0.421 nan 8.250 nan 0.000 0.439 261 T N -2.048 112.480 114.554 -0.042 0.000 3.044 261 T HA 0.138 4.486 4.350 -0.003 0.000 0.250 261 T C 0.136 174.878 174.700 0.070 0.000 1.081 261 T CA -0.204 61.918 62.100 0.037 0.000 1.040 261 T CB 0.278 69.218 68.868 0.119 0.000 0.962 261 T HN 0.110 nan 8.240 nan 0.000 0.506 262 K N -0.045 120.388 120.400 0.055 0.000 3.160 262 K HA -0.251 4.067 4.320 -0.003 0.000 0.280 262 K C 0.319 176.970 176.600 0.084 0.000 1.154 262 K CA 0.831 57.144 56.287 0.043 0.000 0.822 262 K CB -2.643 29.857 32.500 0.000 0.000 1.239 262 K HN 0.612 nan 8.250 nan 0.000 0.489 263 Y N 2.052 122.369 120.300 0.028 0.000 2.097 263 Y HA -0.315 4.233 4.550 -0.004 0.000 0.282 263 Y C 2.645 178.562 175.900 0.029 0.000 1.152 263 Y CA 2.888 61.019 58.100 0.052 0.000 1.136 263 Y CB -0.186 38.334 38.460 0.100 0.000 0.975 263 Y HN 0.399 nan 8.280 nan 0.000 0.498 264 S N -0.601 115.245 115.700 0.244 0.000 2.370 264 S HA -0.270 4.198 4.470 -0.003 0.000 0.226 264 S C 2.191 176.774 174.600 -0.029 0.000 1.033 264 S CA 1.546 59.819 58.200 0.123 0.000 1.011 264 S CB -1.407 61.859 63.200 0.110 0.000 0.852 264 S HN 0.626 nan 8.310 nan 0.000 0.457 265 S N 2.403 118.072 115.700 -0.052 0.000 2.399 265 S HA -0.095 4.373 4.470 -0.003 0.000 0.231 265 S C 1.759 176.306 174.600 -0.088 0.000 1.022 265 S CA 1.093 59.243 58.200 -0.083 0.000 0.983 265 S CB -0.529 62.627 63.200 -0.073 0.000 0.803 265 S HN 0.650 nan 8.310 nan 0.000 0.480 266 K N 1.127 121.460 120.400 -0.111 0.000 2.155 266 K HA 0.184 4.503 4.320 -0.003 0.000 0.203 266 K C 2.121 178.623 176.600 -0.163 0.000 1.052 266 K CA 1.465 57.664 56.287 -0.146 0.000 0.948 266 K CB -0.327 32.056 32.500 -0.195 0.000 0.728 266 K HN 0.752 nan 8.250 nan 0.000 0.448 267 I N -2.237 118.228 120.570 -0.175 0.000 3.941 267 I HA 0.068 4.236 4.170 -0.003 0.000 0.321 267 I C 2.010 178.092 176.117 -0.058 0.000 1.284 267 I CA 0.163 61.381 61.300 -0.138 0.000 1.226 267 I CB 0.084 37.984 38.000 -0.167 0.000 1.045 267 I HN -0.092 nan 8.210 nan 0.000 0.420 268 K N 2.485 122.854 120.400 -0.052 0.000 2.059 268 K HA -0.124 4.194 4.320 -0.003 0.000 0.212 268 K C -0.515 176.070 176.600 -0.024 0.000 1.050 268 K CA 2.332 58.599 56.287 -0.034 0.000 0.927 268 K CB -1.073 31.388 32.500 -0.065 0.000 0.714 268 K HN 0.314 nan 8.250 nan 0.000 0.447 269 P HA -0.015 nan 4.420 nan 0.000 0.225 269 P C 0.510 177.799 177.300 -0.020 0.000 1.148 269 P CA 1.112 64.194 63.100 -0.029 0.000 0.779 269 P CB 0.280 31.957 31.700 -0.039 0.000 0.780 270 S N -1.672 114.014 115.700 -0.023 0.000 2.506 270 S HA 0.098 4.566 4.470 -0.003 0.000 0.219 270 S C 1.036 175.645 174.600 0.014 0.000 1.031 270 S CA -0.171 58.016 58.200 -0.022 0.000 0.911 270 S CB -0.161 63.006 63.200 -0.055 0.000 0.812 270 S HN -0.097 nan 8.310 nan 0.000 0.497 271 V N 0.000 119.946 119.914 0.053 0.000 2.409 271 V HA 0.000 4.118 4.120 -0.003 0.000 0.244 271 V CA 0.000 62.392 62.300 0.154 0.000 1.235 271 V CB 0.000 31.913 31.823 0.150 0.000 1.184 271 V HN 0.000 nan 8.190 nan 0.000 0.556