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 3eey_1_F DATA FIRST_RESID 0 DATA SEQUENCE SLTIKNSLGQ SHDYIKMFVK EGDTVVDATC GNGNDTAFLA SLVGENGRVF DATA SEQUENCE GFDIQDKAIA NTTKKLTDLN LIDRVTLIKD GHQNMDKYID CPVKAVMFNL DATA SEQUENCE GYLPSGDHSI STRPETTIQA LSKAMELLVT GGIITVVIYY GGDTGFEEKE DATA SEQUENCE KVLEFLKGVD QKKFIVQRTD FINQANCPPI LVCIEKISEG 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.601 174.600 0.001 0.000 1.055 0 S CA 0.000 58.200 58.200 0.001 0.000 1.107 0 S CB 0.000 63.200 63.200 -0.001 0.000 0.593 1 L N 3.523 124.748 121.223 0.004 0.000 2.410 1 L HA 0.707 5.047 4.340 0.000 0.000 0.273 1 L C -0.458 176.417 176.870 0.007 0.000 1.152 1 L CA 1.413 56.257 54.840 0.005 0.000 0.855 1 L CB 0.659 42.723 42.059 0.007 0.000 1.129 1 L HN 0.407 nan 8.230 nan 0.000 0.463 2 T N 5.689 120.247 114.554 0.007 0.000 2.893 2 T HA 0.495 4.845 4.350 0.000 0.000 0.293 2 T C 0.053 174.765 174.700 0.019 0.000 1.027 2 T CA -0.507 61.598 62.100 0.008 0.000 0.988 2 T CB 1.145 70.009 68.868 -0.007 0.000 1.043 2 T HN 0.448 nan 8.240 nan 0.000 0.461 3 I N 3.109 123.701 120.570 0.038 0.000 2.587 3 I HA 0.090 4.260 4.170 0.000 0.000 0.284 3 I C 0.901 177.052 176.117 0.057 0.000 1.134 3 I CA -0.015 61.332 61.300 0.079 0.000 1.410 3 I CB 0.386 38.471 38.000 0.142 0.000 1.392 3 I HN 0.403 nan 8.210 nan 0.000 0.545 4 K N 5.392 125.837 120.400 0.075 0.000 2.138 4 K HA 0.140 4.460 4.320 0.000 0.000 0.251 4 K C 0.136 176.778 176.600 0.069 0.000 1.015 4 K CA -0.689 55.621 56.287 0.039 0.000 0.917 4 K CB 0.422 32.948 32.500 0.042 0.000 1.021 4 K HN 0.575 nan 8.250 nan 0.000 0.485 5 N N -0.396 118.284 118.700 -0.034 0.000 2.294 5 N HA -0.011 4.729 4.740 0.000 0.000 0.248 5 N C 0.416 176.032 175.510 0.176 0.000 1.300 5 N CA -0.128 52.896 53.050 -0.042 0.000 0.925 5 N CB 0.182 38.582 38.487 -0.144 0.000 1.188 5 N HN 0.334 nan 8.380 nan 0.000 0.512 6 S N -0.698 115.153 115.700 0.250 0.000 2.370 6 S HA -0.158 4.312 4.470 0.000 0.000 0.226 6 S C 1.652 176.317 174.600 0.109 0.000 1.033 6 S CA 1.017 59.330 58.200 0.188 0.000 1.011 6 S CB -0.513 62.754 63.200 0.112 0.000 0.852 6 S HN 0.547 nan 8.310 nan 0.000 0.457 7 L N 1.907 123.164 121.223 0.056 0.000 2.046 7 L HA 0.002 4.342 4.340 0.000 0.000 0.208 7 L C 2.261 179.148 176.870 0.028 0.000 1.077 7 L CA 2.051 56.927 54.840 0.061 0.000 0.747 7 L CB -1.258 40.828 42.059 0.045 0.000 0.896 7 L HN 0.308 nan 8.230 nan 0.000 0.432 8 G N -1.702 107.091 108.800 -0.012 0.000 2.402 8 G HA2 -0.237 3.723 3.960 0.000 0.000 0.216 8 G HA3 -0.237 3.723 3.960 0.000 0.000 0.216 8 G C 1.474 176.414 174.900 0.068 0.000 1.162 8 G CA 0.614 45.685 45.100 -0.048 0.000 0.777 8 G HN 0.524 nan 8.290 nan 0.000 0.539 9 Q N 0.654 120.542 119.800 0.146 0.000 2.167 9 Q HA -0.091 4.250 4.340 0.000 0.000 0.202 9 Q C 3.001 179.213 176.000 0.353 0.000 0.970 9 Q CA 1.435 57.378 55.803 0.234 0.000 0.855 9 Q CB -0.120 28.794 28.738 0.294 0.000 0.911 9 Q HN 0.653 nan 8.270 nan 0.000 0.438 10 S N 0.110 115.985 115.700 0.292 0.000 2.370 10 S HA -0.224 4.246 4.470 0.000 0.000 0.226 10 S C 1.691 176.467 174.600 0.293 0.000 1.033 10 S CA 1.115 59.486 58.200 0.285 0.000 1.011 10 S CB -0.715 62.610 63.200 0.209 0.000 0.852 10 S HN 0.461 nan 8.310 nan 0.000 0.457 11 H N 1.504 120.596 119.070 0.038 0.000 2.353 11 H HA -0.069 4.487 4.556 0.000 0.000 0.300 11 H C 1.752 177.196 175.328 0.193 0.000 1.090 11 H CA 1.631 57.637 56.048 -0.070 0.000 1.327 11 H CB -0.280 29.194 29.762 -0.479 0.000 1.383 11 H HN 0.457 nan 8.280 nan 0.000 0.508 12 D N 0.281 120.832 120.400 0.251 0.000 2.117 12 D HA -0.133 4.507 4.640 0.000 0.000 0.197 12 D C 1.944 178.333 176.300 0.148 0.000 0.987 12 D CA 0.985 55.077 54.000 0.153 0.000 0.829 12 D CB -0.535 40.284 40.800 0.031 0.000 0.961 12 D HN 0.395 nan 8.370 nan 0.000 0.460 13 Y N 0.414 120.841 120.300 0.212 0.000 2.242 13 Y HA -0.116 4.434 4.550 0.000 0.000 0.291 13 Y C 2.342 178.433 175.900 0.318 0.000 1.137 13 Y CA 0.411 58.661 58.100 0.251 0.000 1.181 13 Y CB 0.036 38.593 38.460 0.161 0.000 0.989 13 Y HN -0.027 nan 8.280 nan 0.000 0.527 14 I N 0.191 121.013 120.570 0.419 0.000 2.252 14 I HA -0.264 3.906 4.170 0.000 0.000 0.245 14 I C 2.045 178.344 176.117 0.303 0.000 1.102 14 I CA 1.537 63.043 61.300 0.344 0.000 1.385 14 I CB -0.996 37.217 38.000 0.355 0.000 1.064 14 I HN 0.192 nan 8.210 nan 0.000 0.414 15 K N 0.168 120.760 120.400 0.320 0.000 2.103 15 K HA -0.158 4.162 4.320 0.000 0.000 0.207 15 K C 2.168 178.856 176.600 0.147 0.000 1.048 15 K CA 1.409 57.820 56.287 0.207 0.000 0.930 15 K CB -0.147 32.492 32.500 0.231 0.000 0.716 15 K HN 0.196 nan 8.250 nan 0.000 0.444 16 M N -1.042 118.665 119.600 0.177 0.000 2.159 16 M HA -0.161 4.319 4.480 0.000 0.000 0.263 16 M C 1.257 177.542 176.300 -0.026 0.000 1.063 16 M CA 1.707 57.045 55.300 0.063 0.000 1.110 16 M CB 0.040 32.689 32.600 0.081 0.000 1.374 16 M HN 0.108 nan 8.290 nan 0.000 0.411 17 F N -1.756 118.241 119.950 0.079 0.000 2.622 17 F HA 0.135 4.662 4.527 0.000 0.000 0.288 17 F C 0.563 176.388 175.800 0.042 0.000 1.120 17 F CA -0.182 57.860 58.000 0.069 0.000 1.423 17 F CB 0.560 39.618 39.000 0.097 0.000 1.127 17 F HN -0.335 nan 8.300 nan 0.000 0.588 18 V N 3.443 123.474 119.914 0.194 0.000 2.385 18 V HA 0.178 4.298 4.120 0.000 0.000 0.269 18 V C 0.077 176.190 176.094 0.031 0.000 1.043 18 V CA -0.767 61.586 62.300 0.088 0.000 0.906 18 V CB 0.517 32.353 31.823 0.021 0.000 0.995 18 V HN 0.108 nan 8.190 nan 0.000 0.467 19 K N 3.982 124.396 120.400 0.024 0.000 2.288 19 K HA 0.639 4.959 4.320 0.000 0.000 0.234 19 K C -0.442 176.154 176.600 -0.008 0.000 1.037 19 K CA -0.951 55.338 56.287 0.003 0.000 0.914 19 K CB 1.717 34.220 32.500 0.004 0.000 1.197 19 K HN 0.469 nan 8.250 nan 0.000 0.471 20 E N -0.326 119.866 120.200 -0.013 0.000 2.360 20 E HA 0.155 4.505 4.350 0.000 0.000 0.269 20 E C 0.366 176.960 176.600 -0.010 0.000 1.022 20 E CA 0.598 56.987 56.400 -0.018 0.000 0.887 20 E CB 0.759 30.448 29.700 -0.018 0.000 0.990 20 E HN 0.942 nan 8.360 nan 0.000 0.426 21 G N 3.115 111.907 108.800 -0.013 0.000 2.175 21 G HA2 -0.196 3.764 3.960 0.000 0.000 0.244 21 G HA3 -0.196 3.764 3.960 0.000 0.000 0.244 21 G C 0.044 174.947 174.900 0.006 0.000 0.982 21 G CA -0.092 45.005 45.100 -0.005 0.000 0.641 21 G HN 0.538 nan 8.290 nan 0.000 0.527 22 D N 0.714 121.119 120.400 0.008 0.000 2.358 22 D HA 0.521 5.161 4.640 0.000 0.000 0.244 22 D C 0.418 176.738 176.300 0.034 0.000 1.163 22 D CA 0.617 54.633 54.000 0.028 0.000 0.945 22 D CB 0.845 41.665 40.800 0.034 0.000 1.152 22 D HN 0.052 nan 8.370 nan 0.000 0.451 23 T N 0.631 115.225 114.554 0.068 0.000 2.756 23 T HA 0.477 4.827 4.350 0.000 0.000 0.290 23 T C 0.088 174.861 174.700 0.121 0.000 0.985 23 T CA -0.679 61.485 62.100 0.106 0.000 0.955 23 T CB 0.759 69.731 68.868 0.173 0.000 0.930 23 T HN 0.218 nan 8.240 nan 0.000 0.451 24 V N 1.302 121.280 119.914 0.108 0.000 3.113 24 V HA 0.951 5.071 4.120 0.000 0.000 0.316 24 V C -0.728 175.464 176.094 0.163 0.000 1.125 24 V CA -0.958 61.403 62.300 0.103 0.000 1.026 24 V CB 1.983 33.826 31.823 0.034 0.000 1.080 24 V HN 0.532 nan 8.190 nan 0.000 0.444 25 V N 1.207 121.200 119.914 0.131 0.000 2.588 25 V HA 0.507 4.627 4.120 0.000 0.000 0.304 25 V C -1.143 174.990 176.094 0.064 0.000 1.042 25 V CA -0.209 62.188 62.300 0.163 0.000 0.877 25 V CB 1.566 33.489 31.823 0.166 0.000 0.996 25 V HN 1.050 nan 8.190 nan 0.000 0.425 26 D N 3.259 123.710 120.400 0.086 0.000 2.412 26 D HA 0.562 5.202 4.640 0.000 0.000 0.224 26 D C 0.685 177.022 176.300 0.062 0.000 1.093 26 D CA -0.086 53.934 54.000 0.033 0.000 0.850 26 D CB 2.003 42.831 40.800 0.047 0.000 1.046 26 D HN 0.610 nan 8.370 nan 0.000 0.507 27 A N 2.979 125.704 122.820 -0.158 0.000 2.123 27 A HA 0.102 4.422 4.320 0.000 0.000 0.214 27 A C 0.883 178.521 177.584 0.090 0.000 1.152 27 A CA 0.672 52.582 52.037 -0.212 0.000 0.728 27 A CB -0.008 18.313 19.000 -1.132 0.000 0.814 27 A HN 0.540 nan 8.150 nan 0.000 0.464 28 T N -4.372 110.218 114.554 0.059 0.000 3.133 28 T HA 0.298 4.648 4.350 0.000 0.000 0.368 28 T C 0.524 175.274 174.700 0.083 0.000 1.190 28 T CA -0.306 61.872 62.100 0.130 0.000 1.282 28 T CB -0.073 68.894 68.868 0.165 0.000 1.042 28 T HN 0.112 nan 8.240 nan 0.000 0.536 29 C N 2.130 121.475 119.300 0.075 0.000 2.413 29 C HA 0.289 4.749 4.460 0.000 0.000 0.277 29 C C 2.552 177.566 174.990 0.040 0.000 1.228 29 C CA 1.873 60.920 59.018 0.048 0.000 1.731 29 C CB -1.373 26.382 27.740 0.025 0.000 2.042 29 C HN 1.321 nan 8.230 nan 0.000 0.468 30 G N 0.577 109.397 108.800 0.034 0.000 2.622 30 G HA2 -0.367 3.593 3.960 0.000 0.000 0.307 30 G HA3 -0.367 3.593 3.960 0.000 0.000 0.307 30 G C 0.668 175.580 174.900 0.020 0.000 1.226 30 G CA 0.807 45.922 45.100 0.024 0.000 0.997 30 G HN 0.455 nan 8.290 nan 0.000 0.551 31 N N 2.686 121.398 118.700 0.020 0.000 2.494 31 N HA 0.192 4.932 4.740 0.000 0.000 0.182 31 N C 1.857 177.382 175.510 0.025 0.000 1.076 31 N CA 2.127 55.188 53.050 0.020 0.000 0.908 31 N CB 0.152 38.649 38.487 0.018 0.000 0.967 31 N HN 1.982 nan 8.380 nan 0.000 0.449 32 G N 0.544 109.364 108.800 0.034 0.000 2.163 32 G HA2 -0.231 3.729 3.960 0.000 0.000 0.213 32 G HA3 -0.231 3.729 3.960 0.000 0.000 0.213 32 G C 0.913 175.852 174.900 0.064 0.000 0.991 32 G CA 0.100 45.224 45.100 0.039 0.000 0.653 32 G HN 0.246 nan 8.290 nan 0.000 0.518 33 N N 0.972 119.719 118.700 0.078 0.000 2.043 33 N HA -0.084 4.656 4.740 0.000 0.000 0.193 33 N C 1.392 177.010 175.510 0.180 0.000 1.037 33 N CA 1.670 54.788 53.050 0.113 0.000 0.851 33 N CB -0.228 38.318 38.487 0.097 0.000 1.027 33 N HN 0.391 nan 8.380 nan 0.000 0.422 34 D N 0.124 120.626 120.400 0.171 0.000 2.219 34 D HA -0.037 4.603 4.640 0.000 0.000 0.205 34 D C 1.699 178.112 176.300 0.189 0.000 0.970 34 D CA 0.867 54.991 54.000 0.206 0.000 0.851 34 D CB -0.345 40.539 40.800 0.140 0.000 0.943 34 D HN 0.314 nan 8.370 nan 0.000 0.488 35 T N 0.278 114.900 114.554 0.113 0.000 2.812 35 T HA -0.028 4.322 4.350 0.000 0.000 0.264 35 T C 2.096 176.826 174.700 0.050 0.000 1.042 35 T CA 1.223 63.358 62.100 0.057 0.000 1.140 35 T CB -0.203 68.680 68.868 0.025 0.000 0.870 35 T HN 0.160 nan 8.240 nan 0.000 0.445 36 A N 1.505 124.375 122.820 0.083 0.000 1.898 36 A HA 0.027 4.347 4.320 0.000 0.000 0.216 36 A C 2.011 179.662 177.584 0.111 0.000 1.181 36 A CA 1.261 53.345 52.037 0.078 0.000 0.620 36 A CB -1.026 18.028 19.000 0.089 0.000 0.819 36 A HN 0.440 nan 8.150 nan 0.000 0.442 37 F N 0.811 120.778 119.950 0.028 0.000 2.065 37 F HA -0.200 4.327 4.527 0.000 0.000 0.298 37 F C 1.860 177.656 175.800 -0.007 0.000 1.112 37 F CA 1.947 59.963 58.000 0.027 0.000 1.212 37 F CB -0.495 38.522 39.000 0.029 0.000 0.975 37 F HN 0.142 nan 8.300 nan 0.000 0.476 38 L N -0.111 120.965 121.223 -0.246 0.000 2.083 38 L HA -0.171 4.169 4.340 0.000 0.000 0.209 38 L C 2.796 179.532 176.870 -0.222 0.000 1.083 38 L CA 1.090 55.729 54.840 -0.336 0.000 0.752 38 L CB -1.126 40.855 42.059 -0.129 0.000 0.899 38 L HN 0.308 nan 8.230 nan 0.000 0.433 39 A N 0.062 122.807 122.820 -0.126 0.000 1.898 39 A HA -0.213 4.107 4.320 0.000 0.000 0.216 39 A C 2.531 180.059 177.584 -0.094 0.000 1.181 39 A CA 1.906 53.887 52.037 -0.094 0.000 0.620 39 A CB -0.667 18.297 19.000 -0.060 0.000 0.819 39 A HN 0.516 nan 8.150 nan 0.000 0.442 40 S N -0.018 115.627 115.700 -0.093 0.000 2.402 40 S HA -0.054 4.416 4.470 0.000 0.000 0.229 40 S C 1.828 176.367 174.600 -0.102 0.000 1.021 40 S CA 1.381 59.539 58.200 -0.070 0.000 0.974 40 S CB -0.644 62.544 63.200 -0.021 0.000 0.800 40 S HN 0.449 nan 8.310 nan 0.000 0.484 41 L N 0.484 121.593 121.223 -0.191 0.000 2.217 41 L HA 0.132 4.472 4.340 0.000 0.000 0.211 41 L C 2.566 179.367 176.870 -0.116 0.000 1.107 41 L CA 0.656 55.386 54.840 -0.183 0.000 0.783 41 L CB -0.316 41.550 42.059 -0.322 0.000 0.919 41 L HN 0.306 nan 8.230 nan 0.000 0.442 42 V N -0.605 119.242 119.914 -0.112 0.000 3.354 42 V HA 0.255 4.375 4.120 0.000 0.000 0.258 42 V C 1.147 177.208 176.094 -0.055 0.000 1.159 42 V CA 0.801 63.056 62.300 -0.076 0.000 1.125 42 V CB -0.255 31.521 31.823 -0.078 0.000 0.774 42 V HN 0.643 nan 8.190 nan 0.000 0.464 43 G N 1.093 109.861 108.800 -0.055 0.000 2.750 43 G HA2 -0.296 3.664 3.960 0.000 0.000 0.228 43 G HA3 -0.296 3.664 3.960 0.000 0.000 0.228 43 G C 0.456 175.332 174.900 -0.041 0.000 1.367 43 G CA 0.292 45.368 45.100 -0.040 0.000 0.871 43 G HN 0.607 nan 8.290 nan 0.000 0.560 44 E N -0.699 119.482 120.200 -0.032 0.000 2.152 44 E HA -0.041 4.309 4.350 0.000 0.000 0.192 44 E C 1.523 178.103 176.600 -0.034 0.000 0.983 44 E CA 1.172 57.553 56.400 -0.033 0.000 0.818 44 E CB -0.086 29.599 29.700 -0.025 0.000 0.758 44 E HN 0.369 nan 8.360 nan 0.000 0.467 45 N N 1.183 119.867 118.700 -0.028 0.000 2.336 45 N HA 0.078 4.818 4.740 0.000 0.000 0.189 45 N C 0.382 175.876 175.510 -0.027 0.000 1.113 45 N CA 0.666 53.701 53.050 -0.024 0.000 0.858 45 N CB 0.847 39.326 38.487 -0.014 0.000 0.970 45 N HN 0.220 nan 8.380 nan 0.000 0.471 46 G N 0.416 109.194 108.800 -0.037 0.000 2.522 46 G HA2 0.496 4.456 3.960 0.000 0.000 0.304 46 G HA3 0.496 4.456 3.960 0.000 0.000 0.304 46 G C -0.473 174.384 174.900 -0.071 0.000 1.210 46 G CA -0.244 44.831 45.100 -0.041 0.000 0.960 46 G HN 0.092 nan 8.290 nan 0.000 0.497 47 R N -0.768 119.684 120.500 -0.080 0.000 2.538 47 R HA 0.512 4.852 4.340 0.000 0.000 0.292 47 R C -1.523 174.671 176.300 -0.177 0.000 1.008 47 R CA -0.503 55.496 56.100 -0.169 0.000 0.896 47 R CB 1.671 31.866 30.300 -0.174 0.000 1.187 47 R HN 0.363 nan 8.270 nan 0.000 0.440 48 V N 5.577 125.339 119.914 -0.255 0.000 2.384 48 V HA 0.530 4.650 4.120 0.000 0.000 0.287 48 V C -0.661 175.237 176.094 -0.326 0.000 1.020 48 V CA -0.587 61.605 62.300 -0.181 0.000 0.850 48 V CB 1.219 32.970 31.823 -0.119 0.000 0.987 48 V HN 0.582 nan 8.190 nan 0.000 0.436 49 F N 2.717 122.639 119.950 -0.045 0.000 2.410 49 F HA 0.711 5.238 4.527 0.000 0.000 0.349 49 F C 0.950 176.648 175.800 -0.168 0.000 1.117 49 F CA -0.209 57.713 58.000 -0.129 0.000 1.104 49 F CB 1.701 40.688 39.000 -0.022 0.000 1.122 49 F HN 0.569 nan 8.300 nan 0.000 0.483 50 G N 3.094 111.779 108.800 -0.191 0.000 2.416 50 G HA2 0.678 4.638 3.960 0.000 0.000 0.329 50 G HA3 0.678 4.638 3.960 0.000 0.000 0.329 50 G C -1.770 172.872 174.900 -0.430 0.000 1.173 50 G CA -0.434 44.565 45.100 -0.168 0.000 0.929 50 G HN 0.398 nan 8.290 nan 0.000 0.475 51 F N 0.601 120.531 119.950 -0.034 0.000 2.556 51 F HA 0.542 5.069 4.527 0.000 0.000 0.314 51 F C -0.199 175.566 175.800 -0.059 0.000 1.106 51 F CA -0.701 57.260 58.000 -0.065 0.000 0.911 51 F CB 3.054 42.023 39.000 -0.052 0.000 1.190 51 F HN 0.313 nan 8.300 nan 0.000 0.448 52 D N 1.877 122.332 120.400 0.091 0.000 2.623 52 D HA 0.339 4.979 4.640 0.000 0.000 0.241 52 D C 0.035 176.338 176.300 0.006 0.000 1.241 52 D CA -0.353 53.666 54.000 0.032 0.000 0.788 52 D CB 2.312 43.121 40.800 0.016 0.000 1.413 52 D HN 0.569 nan 8.370 nan 0.000 0.429 53 I N -1.480 119.080 120.570 -0.017 0.000 3.883 53 I HA 0.264 4.434 4.170 0.000 0.000 0.326 53 I C 0.249 176.363 176.117 -0.005 0.000 1.283 53 I CA -0.055 61.236 61.300 -0.016 0.000 1.161 53 I CB 0.255 38.234 38.000 -0.035 0.000 1.012 53 I HN 0.012 nan 8.210 nan 0.000 0.421 54 Q N 1.669 121.468 119.800 -0.002 0.000 2.274 54 Q HA 0.228 4.568 4.340 0.000 0.000 0.260 54 Q C -0.181 175.818 176.000 -0.001 0.000 0.974 54 Q CA -0.660 55.144 55.803 0.002 0.000 0.876 54 Q CB 2.321 31.063 28.738 0.007 0.000 1.297 54 Q HN 0.156 nan 8.270 nan 0.000 0.446 55 D N 1.439 121.839 120.400 -0.000 0.000 2.183 55 D HA -0.139 4.501 4.640 0.000 0.000 0.203 55 D C 1.445 177.744 176.300 -0.002 0.000 0.969 55 D CA 1.186 55.185 54.000 -0.003 0.000 0.842 55 D CB 0.338 41.138 40.800 -0.001 0.000 0.957 55 D HN 0.475 nan 8.370 nan 0.000 0.484 56 K N 0.928 121.329 120.400 0.002 0.000 2.057 56 K HA -0.107 4.213 4.320 0.000 0.000 0.207 56 K C 1.988 178.590 176.600 0.003 0.000 1.049 56 K CA 1.244 57.533 56.287 0.004 0.000 0.931 56 K CB 0.051 32.555 32.500 0.008 0.000 0.714 56 K HN -0.025 nan 8.250 nan 0.000 0.440 57 A N 1.318 124.140 122.820 0.004 0.000 1.929 57 A HA -0.080 4.240 4.320 0.000 0.000 0.216 57 A C 2.010 179.592 177.584 -0.003 0.000 1.176 57 A CA 0.984 53.024 52.037 0.005 0.000 0.628 57 A CB -0.364 18.642 19.000 0.009 0.000 0.816 57 A HN 0.271 nan 8.150 nan 0.000 0.444 58 I N 0.036 120.599 120.570 -0.011 0.000 2.252 58 I HA -0.225 3.945 4.170 0.000 0.000 0.245 58 I C 2.897 179.002 176.117 -0.020 0.000 1.102 58 I CA 1.480 62.766 61.300 -0.023 0.000 1.385 58 I CB -1.498 36.483 38.000 -0.032 0.000 1.064 58 I HN 0.368 nan 8.210 nan 0.000 0.414 59 A N 1.134 123.946 122.820 -0.013 0.000 1.898 59 A HA -0.190 4.130 4.320 0.000 0.000 0.216 59 A C 2.069 179.648 177.584 -0.008 0.000 1.181 59 A CA 1.673 53.704 52.037 -0.011 0.000 0.620 59 A CB -0.637 18.359 19.000 -0.007 0.000 0.819 59 A HN 0.384 nan 8.150 nan 0.000 0.442 60 N N -0.177 118.521 118.700 -0.003 0.000 2.188 60 N HA -0.087 4.653 4.740 0.000 0.000 0.184 60 N C 1.663 177.173 175.510 0.000 0.000 1.018 60 N CA 1.884 54.935 53.050 0.001 0.000 0.858 60 N CB -0.724 37.766 38.487 0.006 0.000 0.989 60 N HN 0.495 nan 8.380 nan 0.000 0.426 61 T N -0.031 114.521 114.554 -0.003 0.000 2.857 61 T HA -0.045 4.305 4.350 0.000 0.000 0.266 61 T C 1.836 176.527 174.700 -0.014 0.000 1.048 61 T CA 1.430 63.527 62.100 -0.006 0.000 1.139 61 T CB -0.453 68.409 68.868 -0.011 0.000 0.874 61 T HN 0.297 nan 8.240 nan 0.000 0.455 62 T N 1.914 116.456 114.554 -0.020 0.000 2.746 62 T HA -0.089 4.261 4.350 0.000 0.000 0.267 62 T C 1.930 176.620 174.700 -0.016 0.000 1.039 62 T CA 1.171 63.256 62.100 -0.024 0.000 1.142 62 T CB -0.143 68.710 68.868 -0.025 0.000 0.866 62 T HN 0.379 nan 8.240 nan 0.000 0.444 63 K N 1.041 121.435 120.400 -0.010 0.000 2.026 63 K HA -0.139 4.181 4.320 0.000 0.000 0.208 63 K C 2.417 179.016 176.600 -0.002 0.000 1.048 63 K CA 1.094 57.378 56.287 -0.005 0.000 0.929 63 K CB -0.019 32.480 32.500 -0.002 0.000 0.713 63 K HN 0.032 nan 8.250 nan 0.000 0.439 64 K N 0.818 121.219 120.400 0.001 0.000 2.001 64 K HA -0.164 4.156 4.320 0.000 0.000 0.214 64 K C 2.210 178.813 176.600 0.005 0.000 1.050 64 K CA 1.607 57.899 56.287 0.007 0.000 0.934 64 K CB -0.452 32.056 32.500 0.014 0.000 0.718 64 K HN 0.228 nan 8.250 nan 0.000 0.443 65 L N 0.561 121.782 121.223 -0.003 0.000 2.141 65 L HA -0.143 4.197 4.340 0.000 0.000 0.209 65 L C 2.386 179.248 176.870 -0.013 0.000 1.094 65 L CA 1.191 56.025 54.840 -0.009 0.000 0.763 65 L CB -0.582 41.463 42.059 -0.022 0.000 0.908 65 L HN 0.182 nan 8.230 nan 0.000 0.437 66 T N -1.486 113.060 114.554 -0.013 0.000 2.821 66 T HA -0.197 4.153 4.350 0.000 0.000 0.267 66 T C 1.508 176.203 174.700 -0.007 0.000 1.046 66 T CA 1.483 63.575 62.100 -0.013 0.000 1.139 66 T CB -0.250 68.610 68.868 -0.013 0.000 0.871 66 T HN 0.296 nan 8.240 nan 0.000 0.454 67 D N 1.192 121.590 120.400 -0.003 0.000 2.178 67 D HA -0.050 4.590 4.640 0.000 0.000 0.201 67 D C 1.401 177.702 176.300 0.002 0.000 0.980 67 D CA 0.788 54.788 54.000 0.000 0.000 0.842 67 D CB -0.222 40.580 40.800 0.004 0.000 0.948 67 D HN 0.359 nan 8.370 nan 0.000 0.472 68 L N -0.754 120.471 121.223 0.003 0.000 2.700 68 L HA 0.237 4.577 4.340 0.000 0.000 0.234 68 L C 0.492 177.361 176.870 -0.001 0.000 1.156 68 L CA -0.275 54.568 54.840 0.006 0.000 0.946 68 L CB -0.282 41.785 42.059 0.013 0.000 1.216 68 L HN -0.090 nan 8.230 nan 0.000 0.493 69 N N 1.011 119.708 118.700 -0.006 0.000 2.735 69 N HA -0.201 4.539 4.740 0.000 0.000 0.248 69 N C 0.248 175.748 175.510 -0.017 0.000 1.083 69 N CA 0.717 53.760 53.050 -0.011 0.000 0.703 69 N CB -1.068 37.414 38.487 -0.009 0.000 1.005 69 N HN 0.395 nan 8.380 nan 0.000 0.550 70 L N -0.937 120.274 121.223 -0.020 0.000 2.858 70 L HA 0.283 4.623 4.340 0.000 0.000 0.251 70 L C 1.873 178.718 176.870 -0.042 0.000 1.149 70 L CA -0.277 54.546 54.840 -0.029 0.000 0.955 70 L CB 0.160 42.206 42.059 -0.021 0.000 1.289 70 L HN 0.123 nan 8.230 nan 0.000 0.542 71 I N 0.712 121.259 120.570 -0.039 0.000 2.756 71 I HA -0.241 3.929 4.170 0.000 0.000 0.262 71 I C 1.881 177.961 176.117 -0.062 0.000 1.225 71 I CA 1.441 62.711 61.300 -0.050 0.000 1.472 71 I CB -0.170 37.806 38.000 -0.039 0.000 1.094 71 I HN 0.240 nan 8.210 nan 0.000 0.454 72 D N 1.137 121.505 120.400 -0.055 0.000 2.123 72 D HA -0.231 4.409 4.640 0.000 0.000 0.196 72 D C 1.961 178.213 176.300 -0.080 0.000 0.992 72 D CA 1.587 55.553 54.000 -0.058 0.000 0.833 72 D CB -0.317 40.455 40.800 -0.046 0.000 0.954 72 D HN 0.566 nan 8.370 nan 0.000 0.455 73 R N 0.566 121.012 120.500 -0.091 0.000 2.280 73 R HA 0.172 4.512 4.340 0.000 0.000 0.195 73 R C 0.509 176.702 176.300 -0.177 0.000 0.935 73 R CA 0.063 56.091 56.100 -0.120 0.000 1.033 73 R CB 0.184 30.424 30.300 -0.101 0.000 0.964 73 R HN -0.047 nan 8.270 nan 0.000 0.489 74 V N 2.307 122.124 119.914 -0.162 0.000 2.407 74 V HA 0.197 4.317 4.120 0.000 0.000 0.278 74 V C -0.061 175.897 176.094 -0.226 0.000 1.037 74 V CA -0.380 61.801 62.300 -0.199 0.000 0.900 74 V CB 1.645 33.388 31.823 -0.135 0.000 0.983 74 V HN 0.105 nan 8.190 nan 0.000 0.459 75 T N 6.913 121.265 114.554 -0.335 0.000 2.781 75 T HA 0.504 4.854 4.350 0.000 0.000 0.305 75 T C -0.149 174.408 174.700 -0.238 0.000 1.001 75 T CA -0.207 61.727 62.100 -0.277 0.000 0.950 75 T CB 0.143 68.800 68.868 -0.352 0.000 0.955 75 T HN 0.350 nan 8.240 nan 0.000 0.471 76 L N 4.507 125.614 121.223 -0.193 0.000 2.305 76 L HA 0.546 4.886 4.340 0.000 0.000 0.281 76 L C -0.209 176.507 176.870 -0.256 0.000 1.085 76 L CA -0.600 54.109 54.840 -0.217 0.000 0.813 76 L CB 0.786 42.761 42.059 -0.141 0.000 1.157 76 L HN 0.517 nan 8.230 nan 0.000 0.436 77 I N 4.047 124.372 120.570 -0.407 0.000 2.436 77 I HA 0.227 4.397 4.170 0.000 0.000 0.289 77 I C 0.093 176.049 176.117 -0.268 0.000 1.010 77 I CA -0.444 60.589 61.300 -0.446 0.000 1.098 77 I CB 1.853 39.305 38.000 -0.912 0.000 1.266 77 I HN 0.460 nan 8.210 nan 0.000 0.434 78 K N 5.404 125.722 120.400 -0.138 0.000 2.180 78 K HA 0.247 4.567 4.320 0.000 0.000 0.250 78 K C -1.268 175.331 176.600 -0.001 0.000 1.135 78 K CA 0.153 56.410 56.287 -0.050 0.000 1.037 78 K CB 0.045 32.531 32.500 -0.025 0.000 1.624 78 K HN 0.549 nan 8.250 nan 0.000 0.382 79 D N 0.651 121.074 120.400 0.039 0.000 2.639 79 D HA 0.325 4.965 4.640 0.000 0.000 0.271 79 D C -0.777 175.589 176.300 0.110 0.000 1.254 79 D CA -0.351 53.710 54.000 0.102 0.000 0.810 79 D CB 1.486 42.390 40.800 0.173 0.000 1.351 79 D HN 0.373 nan 8.370 nan 0.000 0.427 80 G N -0.483 108.343 108.800 0.044 0.000 2.483 80 G HA2 0.187 4.147 3.960 0.000 0.000 0.248 80 G HA3 0.187 4.147 3.960 0.000 0.000 0.248 80 G C 1.073 175.905 174.900 -0.113 0.000 1.248 80 G CA -0.059 44.992 45.100 -0.081 0.000 0.838 80 G HN 0.671 nan 8.290 nan 0.000 0.566 81 H N 0.064 119.042 119.070 -0.153 0.000 2.521 81 H HA -0.124 4.432 4.556 0.000 0.000 0.286 81 H C 1.871 177.042 175.328 -0.261 0.000 1.034 81 H CA 0.941 56.741 56.048 -0.413 0.000 1.278 81 H CB 0.153 29.763 29.762 -0.253 0.000 1.386 81 H HN 0.616 nan 8.280 nan 0.000 0.567 82 Q N 1.663 121.561 119.800 0.163 0.000 2.437 82 Q HA -0.084 4.256 4.340 0.000 0.000 0.210 82 Q C 0.121 176.124 176.000 0.006 0.000 0.972 82 Q CA 0.711 56.558 55.803 0.073 0.000 0.903 82 Q CB -0.222 28.562 28.738 0.075 0.000 0.967 82 Q HN 0.498 nan 8.270 nan 0.000 0.486 83 N N 0.985 119.682 118.700 -0.004 0.000 2.328 83 N HA 0.139 4.879 4.740 0.000 0.000 0.247 83 N C 1.244 176.819 175.510 0.108 0.000 1.165 83 N CA 0.184 53.275 53.050 0.068 0.000 0.873 83 N CB 0.316 38.909 38.487 0.177 0.000 1.125 83 N HN 0.485 nan 8.380 nan 0.000 0.513 84 M N -0.422 119.106 119.600 -0.119 0.000 2.374 84 M HA -0.047 4.433 4.480 0.000 0.000 0.264 84 M C 1.053 177.391 176.300 0.063 0.000 1.067 84 M CA 1.418 56.611 55.300 -0.179 0.000 1.103 84 M CB -0.247 32.029 32.600 -0.540 0.000 1.402 84 M HN -0.183 nan 8.290 nan 0.000 0.444 85 D N 1.146 121.553 120.400 0.011 0.000 2.264 85 D HA -0.153 4.487 4.640 0.000 0.000 0.208 85 D C 1.353 177.632 176.300 -0.035 0.000 0.966 85 D CA 1.113 55.107 54.000 -0.010 0.000 0.864 85 D CB -0.537 40.252 40.800 -0.018 0.000 0.933 85 D HN 0.525 nan 8.370 nan 0.000 0.499 86 K N -0.889 119.473 120.400 -0.062 0.000 2.365 86 K HA -0.052 4.268 4.320 0.000 0.000 0.199 86 K C 0.901 177.243 176.600 -0.431 0.000 1.045 86 K CA 0.736 56.850 56.287 -0.288 0.000 0.962 86 K CB -0.000 32.217 32.500 -0.471 0.000 0.759 86 K HN 0.294 nan 8.250 nan 0.000 0.469 87 Y N -0.560 119.735 120.300 -0.008 0.000 2.430 87 Y HA 0.298 4.848 4.550 0.000 0.000 0.254 87 Y C 0.478 176.232 175.900 -0.244 0.000 1.088 87 Y CA -0.518 57.556 58.100 -0.043 0.000 1.267 87 Y CB 0.840 39.331 38.460 0.051 0.000 1.204 87 Y HN -0.177 nan 8.280 nan 0.000 0.515 88 I N 1.371 121.853 120.570 -0.146 0.000 2.465 88 I HA 0.231 4.401 4.170 0.000 0.000 0.291 88 I C -0.326 175.733 176.117 -0.098 0.000 1.014 88 I CA -0.450 60.677 61.300 -0.288 0.000 1.093 88 I CB 1.806 39.557 38.000 -0.414 0.000 1.267 88 I HN 0.053 nan 8.210 nan 0.000 0.431 89 D N 2.693 123.067 120.400 -0.043 0.000 2.502 89 D HA 0.038 4.678 4.640 0.000 0.000 0.232 89 D C 0.528 176.840 176.300 0.020 0.000 1.137 89 D CA 0.029 54.026 54.000 -0.005 0.000 0.827 89 D CB -0.109 40.694 40.800 0.005 0.000 1.141 89 D HN 0.498 nan 8.370 nan 0.000 0.517 90 C N 0.661 119.985 119.300 0.040 0.000 2.443 90 C HA 0.766 5.226 4.460 0.000 0.000 0.369 90 C C -2.340 172.685 174.990 0.059 0.000 1.241 90 C CA -1.682 57.372 59.018 0.060 0.000 2.413 90 C CB 0.905 28.701 27.740 0.094 0.000 2.451 90 C HN -0.030 nan 8.230 nan 0.000 0.595 91 P HA 0.321 nan 4.420 nan 0.000 0.271 91 P C -0.117 177.233 177.300 0.083 0.000 1.216 91 P CA 0.060 63.199 63.100 0.065 0.000 0.771 91 P CB 0.465 32.200 31.700 0.058 0.000 0.864 92 V N 0.683 120.650 119.914 0.087 0.000 2.630 92 V HA 0.497 4.617 4.120 0.000 0.000 0.305 92 V C 1.143 177.295 176.094 0.096 0.000 1.046 92 V CA -0.564 61.798 62.300 0.103 0.000 0.934 92 V CB 2.042 33.931 31.823 0.111 0.000 1.003 92 V HN 0.217 nan 8.190 nan 0.000 0.451 93 K N 2.869 123.328 120.400 0.097 0.000 2.098 93 K HA 0.534 4.854 4.320 0.000 0.000 0.203 93 K C 0.563 177.218 176.600 0.091 0.000 1.051 93 K CA 1.380 57.729 56.287 0.103 0.000 0.957 93 K CB 0.030 32.593 32.500 0.104 0.000 0.738 93 K HN 1.208 nan 8.250 nan 0.000 0.447 94 A N -0.419 122.447 122.820 0.077 0.000 2.539 94 A HA 0.666 4.986 4.320 0.000 0.000 0.296 94 A C -1.576 176.039 177.584 0.052 0.000 1.073 94 A CA -0.752 51.317 52.037 0.052 0.000 0.700 94 A CB 1.946 20.979 19.000 0.055 0.000 1.296 94 A HN -0.101 nan 8.150 nan 0.000 0.405 95 V N 1.777 121.715 119.914 0.040 0.000 2.638 95 V HA 0.533 4.653 4.120 0.000 0.000 0.306 95 V C -0.398 175.696 176.094 0.001 0.000 1.052 95 V CA -0.267 62.036 62.300 0.006 0.000 0.885 95 V CB 1.698 33.535 31.823 0.024 0.000 0.999 95 V HN 0.910 nan 8.190 nan 0.000 0.424 96 M N 4.851 124.405 119.600 -0.075 0.000 2.167 96 M HA 0.595 5.075 4.480 0.000 0.000 0.333 96 M C -1.476 174.729 176.300 -0.159 0.000 1.030 96 M CA -0.070 55.218 55.300 -0.020 0.000 0.963 96 M CB 1.578 34.199 32.600 0.036 0.000 1.589 96 M HN 0.486 nan 8.290 nan 0.000 0.431 97 F N 1.989 121.955 119.950 0.027 0.000 2.469 97 F HA 0.425 4.952 4.527 0.000 0.000 0.332 97 F C 0.410 176.251 175.800 0.068 0.000 1.103 97 F CA -0.607 57.407 58.000 0.023 0.000 0.979 97 F CB 1.372 40.346 39.000 -0.044 0.000 1.137 97 F HN 0.502 nan 8.300 nan 0.000 0.463 98 N N 4.886 123.751 118.700 0.275 0.000 2.576 98 N HA 0.331 5.071 4.740 0.000 0.000 0.269 98 N C -1.618 174.045 175.510 0.256 0.000 1.058 98 N CA -0.214 52.993 53.050 0.263 0.000 0.860 98 N CB 1.055 39.668 38.487 0.209 0.000 1.249 98 N HN 0.558 nan 8.380 nan 0.000 0.525 99 L N 2.726 124.120 121.223 0.285 0.000 2.276 99 L HA 0.648 4.988 4.340 0.000 0.000 0.286 99 L C 1.138 178.101 176.870 0.155 0.000 1.061 99 L CA -0.224 54.745 54.840 0.214 0.000 0.807 99 L CB 1.171 43.328 42.059 0.164 0.000 1.177 99 L HN 0.686 nan 8.230 nan 0.000 0.429 100 G N 2.286 111.109 108.800 0.038 0.000 2.334 100 G HA2 0.018 3.978 3.960 0.000 0.000 0.249 100 G HA3 0.018 3.978 3.960 0.000 0.000 0.249 100 G C -1.660 173.174 174.900 -0.110 0.000 1.327 100 G CA -0.664 44.363 45.100 -0.122 0.000 0.979 100 G HN 0.508 nan 8.290 nan 0.000 0.471 101 Y N -0.849 119.369 120.300 -0.135 0.000 2.403 101 Y HA 0.826 5.376 4.550 0.000 0.000 0.323 101 Y C 0.224 175.998 175.900 -0.211 0.000 1.226 101 Y CA -1.625 56.380 58.100 -0.159 0.000 1.235 101 Y CB 1.261 39.596 38.460 -0.208 0.000 1.248 101 Y HN 0.518 nan 8.280 nan 0.000 0.489 102 L N 4.680 125.944 121.223 0.068 0.000 2.369 102 L HA 0.435 4.775 4.340 0.000 0.000 0.279 102 L C -2.587 174.316 176.870 0.055 0.000 1.108 102 L CA -2.549 52.297 54.840 0.011 0.000 0.852 102 L CB -0.031 42.049 42.059 0.035 0.000 1.169 102 L HN 0.521 nan 8.230 nan 0.000 0.452 103 P HA 0.111 nan 4.420 nan 0.000 0.276 103 P C -0.311 177.054 177.300 0.107 0.000 1.230 103 P CA -0.095 63.036 63.100 0.052 0.000 0.776 103 P CB 0.916 32.593 31.700 -0.037 0.000 0.888 104 S N 1.023 116.844 115.700 0.200 0.000 3.766 104 S HA -0.026 4.444 4.470 0.000 0.000 0.416 104 S C 0.327 174.993 174.600 0.110 0.000 0.902 104 S CA 0.759 59.036 58.200 0.128 0.000 1.283 104 S CB -1.818 61.422 63.200 0.065 0.000 0.891 104 S HN 1.009 nan 8.310 nan 0.000 0.556 105 G N 1.015 109.914 108.800 0.165 0.000 2.562 105 G HA2 0.436 4.396 3.960 0.000 0.000 0.190 105 G HA3 0.436 4.396 3.960 0.000 0.000 0.190 105 G C -1.801 173.188 174.900 0.148 0.000 1.196 105 G CA 0.082 45.256 45.100 0.122 0.000 0.986 105 G HN 0.381 nan 8.290 nan 0.000 0.512 106 D N -0.187 120.287 120.400 0.123 0.000 2.396 106 D HA 0.352 4.992 4.640 0.000 0.000 0.225 106 D C 0.830 177.196 176.300 0.111 0.000 1.121 106 D CA -0.289 53.762 54.000 0.084 0.000 0.853 106 D CB 0.423 41.246 40.800 0.038 0.000 1.043 106 D HN 0.506 nan 8.370 nan 0.000 0.500 107 H N 1.092 120.040 119.070 -0.204 0.000 2.529 107 H HA -0.055 4.501 4.556 0.000 0.000 0.277 107 H C 1.670 176.801 175.328 -0.329 0.000 0.999 107 H CA 0.703 56.451 56.048 -0.500 0.000 1.256 107 H CB 0.727 30.040 29.762 -0.749 0.000 1.402 107 H HN 0.342 nan 8.280 nan 0.000 0.566 108 S N 0.644 116.319 115.700 -0.041 0.000 2.501 108 S HA 0.053 4.523 4.470 0.000 0.000 0.220 108 S C 0.876 175.490 174.600 0.024 0.000 0.997 108 S CA -0.054 58.136 58.200 -0.015 0.000 0.919 108 S CB -0.146 63.043 63.200 -0.018 0.000 0.778 108 S HN 0.151 nan 8.310 nan 0.000 0.523 109 I N 3.748 124.341 120.570 0.037 0.000 2.294 109 I HA 0.290 4.460 4.170 0.000 0.000 0.295 109 I C 0.277 176.447 176.117 0.089 0.000 1.098 109 I CA -0.267 61.063 61.300 0.051 0.000 1.277 109 I CB 0.348 38.372 38.000 0.040 0.000 1.434 109 I HN 0.300 nan 8.210 nan 0.000 0.498 110 S N 2.719 118.472 115.700 0.089 0.000 2.704 110 S HA 0.574 5.044 4.470 0.000 0.000 0.296 110 S C -0.055 174.593 174.600 0.080 0.000 1.138 110 S CA -0.864 57.401 58.200 0.108 0.000 0.875 110 S CB 1.591 64.884 63.200 0.154 0.000 1.151 110 S HN 0.573 nan 8.310 nan 0.000 0.500 111 T N 0.047 114.657 114.554 0.093 0.000 2.940 111 T HA 0.387 4.737 4.350 0.000 0.000 0.309 111 T C -0.075 174.680 174.700 0.092 0.000 1.056 111 T CA -0.340 61.830 62.100 0.117 0.000 1.137 111 T CB -0.140 68.840 68.868 0.186 0.000 0.976 111 T HN 0.710 nan 8.240 nan 0.000 0.547 112 R N 3.089 123.639 120.500 0.084 0.000 2.664 112 R HA 0.353 4.693 4.340 0.000 0.000 0.286 112 R C -1.795 174.525 176.300 0.033 0.000 0.967 112 R CA -2.505 53.626 56.100 0.051 0.000 0.933 112 R CB 1.614 31.935 30.300 0.036 0.000 1.146 112 R HN 0.380 nan 8.270 nan 0.000 0.468 113 P HA -0.223 nan 4.420 nan 0.000 0.215 113 P C 0.772 178.030 177.300 -0.071 0.000 1.157 113 P CA 1.251 64.334 63.100 -0.028 0.000 0.868 113 P CB 0.275 31.964 31.700 -0.018 0.000 0.788 114 E N -0.397 119.771 120.200 -0.054 0.000 2.058 114 E HA -0.183 4.167 4.350 0.000 0.000 0.194 114 E C 1.764 178.313 176.600 -0.085 0.000 0.997 114 E CA 2.336 58.689 56.400 -0.079 0.000 0.801 114 E CB -0.490 29.181 29.700 -0.048 0.000 0.746 114 E HN 0.264 nan 8.360 nan 0.000 0.450 115 T N -2.453 112.086 114.554 -0.024 0.000 2.942 115 T HA -0.036 4.314 4.350 0.000 0.000 0.265 115 T C 1.960 176.690 174.700 0.050 0.000 1.062 115 T CA 1.319 63.435 62.100 0.026 0.000 1.139 115 T CB -0.476 68.436 68.868 0.074 0.000 0.883 115 T HN 0.029 nan 8.240 nan 0.000 0.468 116 T N 2.244 116.805 114.554 0.011 0.000 2.737 116 T HA 0.115 4.465 4.350 0.000 0.000 0.265 116 T C 1.891 176.405 174.700 -0.309 0.000 1.038 116 T CA 1.212 63.236 62.100 -0.127 0.000 1.144 116 T CB -0.446 68.355 68.868 -0.113 0.000 0.866 116 T HN 0.358 nan 8.240 nan 0.000 0.434 117 I N 0.915 121.284 120.570 -0.336 0.000 2.179 117 I HA -0.229 3.941 4.170 0.000 0.000 0.242 117 I C 2.901 178.684 176.117 -0.556 0.000 1.088 117 I CA 1.367 62.295 61.300 -0.619 0.000 1.357 117 I CB -0.381 37.159 38.000 -0.766 0.000 1.051 117 I HN 0.292 nan 8.210 nan 0.000 0.409 118 Q N 0.384 119.987 119.800 -0.329 0.000 2.030 118 Q HA -0.265 4.075 4.340 0.000 0.000 0.204 118 Q C 2.477 178.397 176.000 -0.134 0.000 0.986 118 Q CA 2.064 57.748 55.803 -0.199 0.000 0.843 118 Q CB -0.331 28.345 28.738 -0.103 0.000 0.904 118 Q HN 0.613 nan 8.270 nan 0.000 0.420 119 A N 0.688 123.451 122.820 -0.096 0.000 1.940 119 A HA -0.185 4.135 4.320 0.000 0.000 0.219 119 A C 2.057 179.628 177.584 -0.022 0.000 1.176 119 A CA 1.230 53.251 52.037 -0.027 0.000 0.631 119 A CB -0.705 18.282 19.000 -0.023 0.000 0.814 119 A HN 0.320 nan 8.150 nan 0.000 0.446 120 L N -0.471 120.622 121.223 -0.218 0.000 2.093 120 L HA -0.149 4.191 4.340 0.000 0.000 0.208 120 L C 2.823 179.662 176.870 -0.051 0.000 1.085 120 L CA 1.377 56.091 54.840 -0.210 0.000 0.755 120 L CB -0.315 41.590 42.059 -0.257 0.000 0.904 120 L HN 0.335 nan 8.230 nan 0.000 0.435 121 S N -0.553 115.123 115.700 -0.040 0.000 2.368 121 S HA -0.120 4.350 4.470 0.000 0.000 0.224 121 S C 1.948 176.548 174.600 0.001 0.000 1.029 121 S CA 0.920 59.130 58.200 0.018 0.000 0.988 121 S CB -0.069 63.127 63.200 -0.005 0.000 0.838 121 S HN 0.265 nan 8.310 nan 0.000 0.462 122 K N 2.141 122.535 120.400 -0.011 0.000 2.057 122 K HA 0.140 4.460 4.320 0.000 0.000 0.207 122 K C 2.310 178.924 176.600 0.022 0.000 1.049 122 K CA 1.324 57.611 56.287 0.001 0.000 0.931 122 K CB -1.064 31.425 32.500 -0.018 0.000 0.714 122 K HN 0.354 nan 8.250 nan 0.000 0.440 123 A N 1.133 123.980 122.820 0.044 0.000 1.902 123 A HA -0.121 4.199 4.320 0.000 0.000 0.217 123 A C 2.300 179.924 177.584 0.066 0.000 1.181 123 A CA 1.677 53.761 52.037 0.078 0.000 0.623 123 A CB -0.436 18.675 19.000 0.186 0.000 0.818 123 A HN 0.218 nan 8.150 nan 0.000 0.443 124 M N -1.048 118.555 119.600 0.005 0.000 2.229 124 M HA -0.160 4.320 4.480 0.000 0.000 0.264 124 M C 2.003 178.413 176.300 0.184 0.000 1.063 124 M CA 1.570 56.855 55.300 -0.024 0.000 1.114 124 M CB -0.318 32.025 32.600 -0.429 0.000 1.387 124 M HN 0.513 nan 8.290 nan 0.000 0.420 125 E N 0.265 120.534 120.200 0.115 0.000 2.107 125 E HA -0.111 4.239 4.350 0.000 0.000 0.191 125 E C 1.885 178.547 176.600 0.104 0.000 0.982 125 E CA 0.940 57.414 56.400 0.123 0.000 0.809 125 E CB -0.023 29.721 29.700 0.073 0.000 0.756 125 E HN 0.463 nan 8.360 nan 0.000 0.459 126 L N 0.945 122.217 121.223 0.082 0.000 2.376 126 L HA -0.002 4.338 4.340 0.000 0.000 0.219 126 L C 0.851 177.773 176.870 0.087 0.000 1.133 126 L CA -0.011 54.869 54.840 0.067 0.000 0.816 126 L CB -0.023 42.063 42.059 0.044 0.000 0.933 126 L HN 0.118 nan 8.230 nan 0.000 0.449 127 L N 0.320 121.616 121.223 0.120 0.000 2.490 127 L HA 0.026 4.366 4.340 0.000 0.000 0.274 127 L C 0.264 177.195 176.870 0.101 0.000 1.201 127 L CA 0.013 54.929 54.840 0.126 0.000 0.869 127 L CB 1.256 43.427 42.059 0.187 0.000 1.123 127 L HN -0.159 nan 8.230 nan 0.000 0.484 128 V N 3.321 123.286 119.914 0.085 0.000 2.881 128 V HA 0.095 4.215 4.120 0.000 0.000 0.303 128 V C 0.549 176.676 176.094 0.055 0.000 1.070 128 V CA -0.555 61.783 62.300 0.065 0.000 1.074 128 V CB 1.788 33.651 31.823 0.068 0.000 1.012 128 V HN 0.937 nan 8.190 nan 0.000 0.482 129 T N 2.968 117.535 114.554 0.023 0.000 2.871 129 T HA 0.406 4.756 4.350 0.000 0.000 0.296 129 T C 1.083 175.816 174.700 0.054 0.000 0.998 129 T CA 0.270 62.372 62.100 0.003 0.000 1.162 129 T CB 0.413 69.267 68.868 -0.022 0.000 0.947 129 T HN 2.080 nan 8.240 nan 0.000 0.536 130 G N 1.988 110.839 108.800 0.085 0.000 2.157 130 G HA2 -0.046 3.914 3.960 0.000 0.000 0.239 130 G HA3 -0.046 3.914 3.960 0.000 0.000 0.239 130 G C 0.357 175.429 174.900 0.287 0.000 0.982 130 G CA -0.226 44.988 45.100 0.189 0.000 0.650 130 G HN 1.257 nan 8.290 nan 0.000 0.527 131 G N -0.724 108.172 108.800 0.160 0.000 2.504 131 G HA2 0.688 4.648 3.960 0.000 0.000 0.288 131 G HA3 0.688 4.648 3.960 0.000 0.000 0.288 131 G C -0.557 174.303 174.900 -0.067 0.000 1.182 131 G CA -0.314 44.851 45.100 0.107 0.000 0.894 131 G HN 0.929 nan 8.290 nan 0.000 0.521 132 I N -0.304 120.153 120.570 -0.189 0.000 2.545 132 I HA 0.558 4.728 4.170 0.000 0.000 0.292 132 I C -0.866 175.176 176.117 -0.126 0.000 1.040 132 I CA -0.986 60.107 61.300 -0.344 0.000 1.068 132 I CB 1.963 39.459 38.000 -0.840 0.000 1.251 132 I HN 0.323 nan 8.210 nan 0.000 0.424 133 I N 6.087 126.603 120.570 -0.089 0.000 2.406 133 I HA 0.392 4.562 4.170 0.000 0.000 0.290 133 I C -0.220 175.878 176.117 -0.031 0.000 0.999 133 I CA -0.443 60.859 61.300 0.004 0.000 1.124 133 I CB 1.916 39.949 38.000 0.055 0.000 1.289 133 I HN 0.577 nan 8.210 nan 0.000 0.441 134 T N 3.304 117.876 114.554 0.030 0.000 2.859 134 T HA 0.745 5.095 4.350 0.000 0.000 0.281 134 T C -0.542 174.222 174.700 0.108 0.000 1.005 134 T CA -0.697 61.413 62.100 0.015 0.000 1.025 134 T CB 1.697 70.586 68.868 0.036 0.000 0.977 134 T HN 0.225 nan 8.240 nan 0.000 0.458 135 V N 3.425 123.366 119.914 0.046 0.000 2.447 135 V HA 0.368 4.488 4.120 0.000 0.000 0.292 135 V C -0.253 175.860 176.094 0.031 0.000 1.021 135 V CA -0.954 61.388 62.300 0.069 0.000 0.850 135 V CB 1.630 33.423 31.823 -0.050 0.000 1.005 135 V HN 0.914 nan 8.190 nan 0.000 0.426 136 V N 6.444 126.402 119.914 0.073 0.000 2.368 136 V HA 0.423 4.543 4.120 0.000 0.000 0.266 136 V C 0.093 176.170 176.094 -0.028 0.000 1.045 136 V CA -0.159 62.136 62.300 -0.010 0.000 0.899 136 V CB 1.127 32.956 31.823 0.009 0.000 1.006 136 V HN 0.685 nan 8.190 nan 0.000 0.470 137 I N 5.965 126.485 120.570 -0.083 0.000 2.307 137 I HA 0.358 4.528 4.170 0.000 0.000 0.289 137 I C -0.704 175.409 176.117 -0.007 0.000 1.021 137 I CA -0.416 60.889 61.300 0.008 0.000 1.224 137 I CB 0.608 38.617 38.000 0.015 0.000 1.376 137 I HN 0.485 nan 8.210 nan 0.000 0.470 138 Y N 6.880 127.228 120.300 0.081 0.000 2.327 138 Y HA 0.421 4.971 4.550 0.000 0.000 0.336 138 Y C -0.097 175.843 175.900 0.066 0.000 1.035 138 Y CA -0.518 57.590 58.100 0.013 0.000 1.165 138 Y CB 0.764 39.135 38.460 -0.148 0.000 1.181 138 Y HN 0.459 nan 8.280 nan 0.000 0.494 139 Y N 0.003 120.321 120.300 0.029 0.000 2.581 139 Y HA 0.878 5.428 4.550 0.000 0.000 0.345 139 Y C 0.085 175.881 175.900 -0.173 0.000 1.036 139 Y CA -1.768 56.298 58.100 -0.056 0.000 1.042 139 Y CB 1.130 39.594 38.460 0.007 0.000 1.289 139 Y HN 0.891 nan 8.280 nan 0.000 0.471 140 G N 0.228 108.771 108.800 -0.429 0.000 2.829 140 G HA2 0.383 4.343 3.960 0.000 0.000 0.628 140 G HA3 0.383 4.343 3.960 0.000 0.000 0.628 140 G C 0.308 174.999 174.900 -0.349 0.000 1.412 140 G CA 0.428 45.056 45.100 -0.787 0.000 0.864 140 G HN 2.816 nan 8.290 nan 0.000 0.544 141 G N -0.262 108.391 108.800 -0.246 0.000 2.527 141 G HA2 -0.093 3.867 3.960 0.000 0.000 0.268 141 G HA3 -0.093 3.867 3.960 0.000 0.000 0.268 141 G C 0.681 175.563 174.900 -0.029 0.000 1.175 141 G CA 1.138 46.201 45.100 -0.063 0.000 0.962 141 G HN 1.633 nan 8.290 nan 0.000 0.560 142 D N 0.588 121.025 120.400 0.061 0.000 2.348 142 D HA 0.165 4.805 4.640 0.000 0.000 0.216 142 D C 2.564 178.936 176.300 0.119 0.000 0.970 142 D CA 1.629 55.658 54.000 0.048 0.000 0.889 142 D CB -0.231 40.539 40.800 -0.049 0.000 0.912 142 D HN 0.429 nan 8.370 nan 0.000 0.524 143 T N -0.778 113.891 114.554 0.191 0.000 2.732 143 T HA 0.281 4.631 4.350 0.000 0.000 0.261 143 T C 1.228 175.944 174.700 0.027 0.000 1.040 143 T CA 0.962 63.152 62.100 0.150 0.000 1.145 143 T CB -0.243 68.659 68.868 0.055 0.000 0.866 143 T HN 0.361 nan 8.240 nan 0.000 0.427 144 G N -0.093 108.642 108.800 -0.108 0.000 2.479 144 G HA2 0.027 3.987 3.960 0.000 0.000 0.686 144 G HA3 0.027 3.987 3.960 0.000 0.000 0.686 144 G C -0.349 174.399 174.900 -0.254 0.000 1.295 144 G CA -0.663 44.353 45.100 -0.139 0.000 0.922 144 G HN 0.175 nan 8.290 nan 0.000 0.582 145 F N 0.031 120.053 119.950 0.118 0.000 2.720 145 F HA 0.296 4.823 4.527 -0.000 0.000 0.301 145 F C 2.214 178.053 175.800 0.065 0.000 1.103 145 F CA 0.784 58.856 58.000 0.120 0.000 1.291 145 F CB 0.517 39.578 39.000 0.102 0.000 1.086 145 F HN 0.687 nan 8.300 nan 0.000 0.592 146 E N 1.352 121.669 120.200 0.196 0.000 2.023 146 E HA -0.284 4.066 4.350 0.000 0.000 0.196 146 E C 2.076 178.723 176.600 0.078 0.000 1.003 146 E CA 1.792 58.264 56.400 0.121 0.000 0.809 146 E CB -0.085 29.669 29.700 0.090 0.000 0.755 146 E HN 0.544 nan 8.360 nan 0.000 0.449 147 E N 0.737 120.978 120.200 0.069 0.000 2.038 147 E HA -0.262 4.088 4.350 0.000 0.000 0.195 147 E C 2.253 178.868 176.600 0.025 0.000 1.000 147 E CA 1.499 57.924 56.400 0.042 0.000 0.803 147 E CB -0.110 29.620 29.700 0.050 0.000 0.750 147 E HN 0.094 nan 8.360 nan 0.000 0.448 148 K N 0.454 120.875 120.400 0.035 0.000 2.044 148 K HA -0.273 4.047 4.320 0.000 0.000 0.210 148 K C 2.004 178.580 176.600 -0.039 0.000 1.049 148 K CA 2.121 58.392 56.287 -0.026 0.000 0.927 148 K CB -0.119 32.325 32.500 -0.093 0.000 0.713 148 K HN 0.201 nan 8.250 nan 0.000 0.443 149 E N 0.159 120.358 120.200 -0.001 0.000 2.051 149 E HA -0.179 4.171 4.350 0.000 0.000 0.192 149 E C 2.093 178.692 176.600 -0.002 0.000 0.991 149 E CA 1.596 57.992 56.400 -0.006 0.000 0.799 149 E CB 0.090 29.804 29.700 0.023 0.000 0.748 149 E HN 0.325 nan 8.360 nan 0.000 0.449 150 K N 0.211 120.617 120.400 0.010 0.000 2.116 150 K HA -0.035 4.285 4.320 0.000 0.000 0.203 150 K C 2.169 178.788 176.600 0.031 0.000 1.052 150 K CA 0.705 57.000 56.287 0.014 0.000 0.952 150 K CB 0.057 32.559 32.500 0.004 0.000 0.729 150 K HN -0.042 nan 8.250 nan 0.000 0.446 151 V N 2.075 121.995 119.914 0.009 0.000 2.343 151 V HA -0.230 3.890 4.120 0.000 0.000 0.247 151 V C 2.189 178.306 176.094 0.039 0.000 1.051 151 V CA 1.616 63.930 62.300 0.024 0.000 1.036 151 V CB -0.381 31.417 31.823 -0.042 0.000 0.654 151 V HN 0.267 nan 8.190 nan 0.000 0.451 152 L N -0.356 120.855 121.223 -0.020 0.000 2.093 152 L HA -0.182 4.158 4.340 0.000 0.000 0.208 152 L C 2.582 179.427 176.870 -0.042 0.000 1.085 152 L CA 1.775 56.583 54.840 -0.053 0.000 0.755 152 L CB -0.543 41.468 42.059 -0.080 0.000 0.904 152 L HN 0.417 nan 8.230 nan 0.000 0.435 153 E N 0.095 120.292 120.200 -0.006 0.000 2.110 153 E HA -0.264 4.086 4.350 0.000 0.000 0.193 153 E C 2.131 178.747 176.600 0.026 0.000 0.988 153 E CA 1.194 57.595 56.400 0.002 0.000 0.804 153 E CB -0.045 29.665 29.700 0.017 0.000 0.745 153 E HN 0.389 nan 8.360 nan 0.000 0.458 154 F N 1.211 121.110 119.950 -0.084 0.000 2.102 154 F HA -0.125 4.402 4.527 0.000 0.000 0.298 154 F C 1.829 177.564 175.800 -0.109 0.000 1.105 154 F CA 1.278 59.221 58.000 -0.094 0.000 1.239 154 F CB -0.284 38.650 39.000 -0.110 0.000 0.991 154 F HN -0.028 nan 8.300 nan 0.000 0.474 155 L N 0.195 121.193 121.223 -0.375 0.000 2.201 155 L HA -0.161 4.179 4.340 0.000 0.000 0.212 155 L C 2.348 179.013 176.870 -0.342 0.000 1.105 155 L CA 1.064 55.611 54.840 -0.488 0.000 0.775 155 L CB -0.661 41.235 42.059 -0.272 0.000 0.913 155 L HN 0.091 nan 8.230 nan 0.000 0.440 156 K N 0.110 120.376 120.400 -0.223 0.000 2.152 156 K HA -0.124 4.196 4.320 0.000 0.000 0.206 156 K C 1.985 178.486 176.600 -0.165 0.000 1.048 156 K CA 1.257 57.450 56.287 -0.157 0.000 0.933 156 K CB -0.309 32.129 32.500 -0.102 0.000 0.721 156 K HN 0.405 nan 8.250 nan 0.000 0.447 157 G N 0.760 109.427 108.800 -0.222 0.000 2.712 157 G HA2 -0.010 3.950 3.960 0.000 0.000 0.212 157 G HA3 -0.010 3.950 3.960 0.000 0.000 0.212 157 G C 0.452 175.225 174.900 -0.213 0.000 1.142 157 G CA -0.205 44.784 45.100 -0.186 0.000 0.789 157 G HN -0.000 nan 8.290 nan 0.000 0.535 158 V N 1.731 121.459 119.914 -0.311 0.000 2.599 158 V HA 0.021 4.141 4.120 0.000 0.000 0.300 158 V C 0.321 176.373 176.094 -0.071 0.000 1.034 158 V CA -0.742 61.409 62.300 -0.248 0.000 1.115 158 V CB 1.173 32.777 31.823 -0.365 0.000 0.934 158 V HN 0.216 nan 8.190 nan 0.000 0.485 159 D N 4.199 124.611 120.400 0.020 0.000 2.451 159 D HA -0.027 4.613 4.640 0.000 0.000 0.254 159 D C 1.360 177.702 176.300 0.070 0.000 1.204 159 D CA 0.259 54.288 54.000 0.048 0.000 0.896 159 D CB 0.949 41.790 40.800 0.068 0.000 1.136 159 D HN 0.742 nan 8.370 nan 0.000 0.499 160 Q N 3.449 123.262 119.800 0.021 0.000 2.291 160 Q HA -0.118 4.222 4.340 0.000 0.000 0.205 160 Q C 0.943 176.943 176.000 -0.000 0.000 0.970 160 Q CA 0.696 56.508 55.803 0.015 0.000 0.876 160 Q CB 0.093 28.828 28.738 -0.004 0.000 0.935 160 Q HN 0.310 nan 8.270 nan 0.000 0.455 161 K N 0.498 120.891 120.400 -0.011 0.000 2.288 161 K HA 0.005 4.325 4.320 0.000 0.000 0.201 161 K C 1.493 178.043 176.600 -0.083 0.000 1.048 161 K CA 0.693 56.959 56.287 -0.036 0.000 0.956 161 K CB 0.275 32.757 32.500 -0.029 0.000 0.746 161 K HN 0.247 nan 8.250 nan 0.000 0.461 162 K N -0.502 119.833 120.400 -0.108 0.000 2.329 162 K HA 0.188 4.508 4.320 0.000 0.000 0.198 162 K C 0.395 176.616 176.600 -0.632 0.000 1.085 162 K CA 0.424 56.505 56.287 -0.343 0.000 0.961 162 K CB 0.539 32.854 32.500 -0.308 0.000 0.971 162 K HN -0.041 nan 8.250 nan 0.000 0.502 163 F N 0.642 120.568 119.950 -0.041 0.000 2.565 163 F HA 0.453 4.980 4.527 0.000 0.000 0.313 163 F C 0.023 175.790 175.800 -0.055 0.000 1.091 163 F CA -1.010 56.959 58.000 -0.050 0.000 0.915 163 F CB 1.547 40.503 39.000 -0.074 0.000 1.208 163 F HN -0.295 nan 8.300 nan 0.000 0.453 164 I N 3.638 124.286 120.570 0.130 0.000 2.325 164 I HA 0.350 4.520 4.170 0.000 0.000 0.291 164 I C -0.839 175.294 176.117 0.026 0.000 1.019 164 I CA -0.710 60.624 61.300 0.057 0.000 1.302 164 I CB 1.027 39.053 38.000 0.044 0.000 1.401 164 I HN 0.210 nan 8.210 nan 0.000 0.485 165 V N 6.883 126.786 119.914 -0.019 0.000 2.357 165 V HA 0.310 4.430 4.120 0.000 0.000 0.284 165 V C -0.114 175.931 176.094 -0.082 0.000 1.018 165 V CA -0.564 61.691 62.300 -0.075 0.000 0.841 165 V CB 1.353 33.107 31.823 -0.116 0.000 0.991 165 V HN 0.711 nan 8.190 nan 0.000 0.437 166 Q N 4.667 124.404 119.800 -0.104 0.000 2.333 166 Q HA 0.549 4.889 4.340 0.000 0.000 0.267 166 Q C -0.686 175.238 176.000 -0.127 0.000 1.012 166 Q CA -0.791 54.950 55.803 -0.102 0.000 0.824 166 Q CB 2.066 30.743 28.738 -0.101 0.000 1.290 166 Q HN 0.735 nan 8.270 nan 0.000 0.449 167 R N 2.248 122.682 120.500 -0.110 0.000 2.338 167 R HA 0.448 4.788 4.340 0.000 0.000 0.317 167 R C -1.276 174.948 176.300 -0.126 0.000 0.968 167 R CA -0.149 55.879 56.100 -0.120 0.000 0.849 167 R CB 1.524 31.757 30.300 -0.112 0.000 1.128 167 R HN 0.541 nan 8.270 nan 0.000 0.448 168 T N 3.175 117.641 114.554 -0.148 0.000 2.779 168 T HA 0.264 4.614 4.350 0.000 0.000 0.280 168 T C -1.292 173.233 174.700 -0.291 0.000 0.987 168 T CA -0.523 61.452 62.100 -0.208 0.000 0.966 168 T CB 1.299 70.063 68.868 -0.173 0.000 0.933 168 T HN 0.472 nan 8.240 nan 0.000 0.442 169 D N 1.618 121.781 120.400 -0.394 0.000 2.964 169 D HA 0.356 4.996 4.640 0.000 0.000 0.234 169 D C -1.386 174.660 176.300 -0.423 0.000 1.223 169 D CA -0.725 53.091 54.000 -0.306 0.000 0.889 169 D CB 1.006 41.724 40.800 -0.137 0.000 1.609 169 D HN 0.281 nan 8.370 nan 0.000 0.523 170 F N 3.997 123.969 119.950 0.036 0.000 2.334 170 F HA 0.270 4.797 4.527 0.000 0.000 0.365 170 F C 1.744 177.568 175.800 0.040 0.000 1.124 170 F CA -0.688 57.332 58.000 0.033 0.000 1.166 170 F CB 0.401 39.418 39.000 0.029 0.000 1.355 170 F HN 0.375 nan 8.300 nan 0.000 0.532 171 I N -0.398 120.256 120.570 0.140 0.000 3.578 171 I HA 0.016 4.186 4.170 0.000 0.000 0.295 171 I C 1.381 177.554 176.117 0.094 0.000 1.280 171 I CA 0.467 61.822 61.300 0.093 0.000 1.347 171 I CB -0.128 37.896 38.000 0.041 0.000 1.051 171 I HN 0.451 nan 8.210 nan 0.000 0.460 172 N N 0.784 119.551 118.700 0.111 0.000 2.205 172 N HA 0.063 4.803 4.740 0.000 0.000 0.201 172 N C 0.097 175.653 175.510 0.078 0.000 1.128 172 N CA -0.169 52.930 53.050 0.082 0.000 0.867 172 N CB 0.052 38.581 38.487 0.071 0.000 0.996 172 N HN 0.541 nan 8.380 nan 0.000 0.503 173 Q N 0.394 120.254 119.800 0.101 0.000 2.235 173 Q HA 0.658 4.998 4.340 0.000 0.000 0.250 173 Q C -0.489 175.555 176.000 0.073 0.000 0.909 173 Q CA -0.721 55.127 55.803 0.074 0.000 0.910 173 Q CB 1.917 30.697 28.738 0.071 0.000 1.223 173 Q HN 0.329 nan 8.270 nan 0.000 0.432 174 A N 2.050 124.899 122.820 0.049 0.000 2.247 174 A HA 0.444 4.764 4.320 0.000 0.000 0.313 174 A C 0.126 177.729 177.584 0.031 0.000 1.109 174 A CA -0.331 51.735 52.037 0.049 0.000 0.890 174 A CB 0.443 19.466 19.000 0.039 0.000 1.239 174 A HN 0.904 nan 8.150 nan 0.000 0.506 175 N N -2.019 116.699 118.700 0.030 0.000 2.727 175 N HA -0.176 4.564 4.740 0.000 0.000 0.251 175 N C -0.250 175.221 175.510 -0.065 0.000 1.040 175 N CA 0.797 53.846 53.050 -0.001 0.000 0.712 175 N CB -2.194 36.291 38.487 -0.003 0.000 0.912 175 N HN 1.319 nan 8.380 nan 0.000 0.545 176 C N -1.671 117.578 119.300 -0.084 0.000 3.004 176 C HA -0.144 4.316 4.460 0.000 0.000 0.267 176 C C -1.779 173.012 174.990 -0.331 0.000 1.211 176 C CA -0.238 58.558 59.018 -0.370 0.000 2.485 176 C CB -1.962 25.329 27.740 -0.748 0.000 1.539 176 C HN 0.502 nan 8.230 nan 0.000 0.462 177 P HA 0.277 nan 4.420 nan 0.000 0.271 177 P C -2.114 175.245 177.300 0.100 0.000 1.220 177 P CA -0.794 62.325 63.100 0.032 0.000 0.768 177 P CB 0.163 31.954 31.700 0.151 0.000 0.848 178 P HA 0.145 nan 4.420 nan 0.000 0.266 178 P C 0.042 177.395 177.300 0.088 0.000 1.195 178 P CA 0.547 63.604 63.100 -0.070 0.000 0.768 178 P CB 0.349 31.772 31.700 -0.462 0.000 0.838 179 I N 2.850 123.470 120.570 0.084 0.000 2.437 179 I HA 0.289 4.459 4.170 0.000 0.000 0.298 179 I C -0.006 176.091 176.117 -0.032 0.000 0.984 179 I CA -0.882 60.438 61.300 0.033 0.000 1.214 179 I CB 1.274 39.262 38.000 -0.019 0.000 1.365 179 I HN 0.175 nan 8.210 nan 0.000 0.469 180 L N 7.951 129.148 121.223 -0.043 0.000 2.296 180 L HA 0.566 4.906 4.340 0.000 0.000 0.286 180 L C -0.932 175.876 176.870 -0.103 0.000 1.023 180 L CA -0.279 54.529 54.840 -0.055 0.000 0.812 180 L CB 1.500 43.550 42.059 -0.015 0.000 1.223 180 L HN 0.265 nan 8.230 nan 0.000 0.421 181 V N 4.512 124.360 119.914 -0.110 0.000 2.417 181 V HA 0.433 4.553 4.120 0.000 0.000 0.291 181 V C -0.508 175.479 176.094 -0.178 0.000 1.024 181 V CA -0.510 61.704 62.300 -0.143 0.000 0.861 181 V CB 1.451 33.196 31.823 -0.130 0.000 0.985 181 V HN 0.886 nan 8.190 nan 0.000 0.436 182 C N 6.380 125.535 119.300 -0.241 0.000 2.298 182 C HA 0.649 5.109 4.460 0.000 0.000 0.323 182 C C 0.082 174.950 174.990 -0.204 0.000 1.284 182 C CA -0.720 58.120 59.018 -0.296 0.000 1.577 182 C CB 0.043 27.455 27.740 -0.547 0.000 2.249 182 C HN 0.718 nan 8.230 nan 0.000 0.497 183 I N 3.037 123.509 120.570 -0.163 0.000 2.355 183 I HA 0.395 4.565 4.170 0.000 0.000 0.288 183 I C 0.083 176.168 176.117 -0.054 0.000 0.999 183 I CA 0.066 61.308 61.300 -0.096 0.000 1.163 183 I CB 0.876 38.803 38.000 -0.123 0.000 1.316 183 I HN 0.634 nan 8.210 nan 0.000 0.454 184 E N 6.839 127.050 120.200 0.018 0.000 2.176 184 E HA 0.263 4.613 4.350 0.000 0.000 0.267 184 E C -0.909 175.777 176.600 0.144 0.000 0.893 184 E CA -0.925 55.491 56.400 0.027 0.000 0.761 184 E CB 1.654 31.357 29.700 0.005 0.000 1.133 184 E HN 0.432 nan 8.360 nan 0.000 0.409 185 K N 5.144 125.617 120.400 0.121 0.000 2.339 185 K HA 0.150 4.470 4.320 0.000 0.000 0.286 185 K C 0.850 177.372 176.600 -0.130 0.000 1.050 185 K CA 0.032 56.240 56.287 -0.133 0.000 0.956 185 K CB 0.398 32.837 32.500 -0.100 0.000 0.990 185 K HN 0.632 nan 8.250 nan 0.000 0.475 186 I N -0.474 119.959 120.570 -0.228 0.000 4.323 186 I HA 0.249 4.419 4.170 0.000 0.000 0.328 186 I C 0.226 176.259 176.117 -0.141 0.000 1.310 186 I CA -0.527 60.702 61.300 -0.118 0.000 1.186 186 I CB 1.063 39.024 38.000 -0.065 0.000 1.130 186 I HN 0.299 nan 8.210 nan 0.000 0.411 187 S N 0.610 116.168 115.700 -0.237 0.000 2.579 187 S HA 0.431 4.901 4.470 0.000 0.000 0.272 187 S C -1.220 173.250 174.600 -0.216 0.000 1.141 187 S CA -0.587 57.504 58.200 -0.182 0.000 0.843 187 S CB 1.802 64.917 63.200 -0.142 0.000 1.122 187 S HN 0.161 nan 8.310 nan 0.000 0.468 188 E N 1.050 121.176 120.200 -0.124 0.000 2.249 188 E HA 0.596 4.946 4.350 0.000 0.000 0.280 188 E C 0.183 176.745 176.600 -0.063 0.000 1.016 188 E CA -0.266 56.081 56.400 -0.089 0.000 0.830 188 E CB 1.539 31.212 29.700 -0.045 0.000 1.081 188 E HN 0.756 nan 8.360 nan 0.000 0.395 189 G N 0.000 108.779 108.800 -0.035 0.000 5.446 189 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 189 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 189 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 189 G HN 0.000 nan 8.290 nan 0.000 0.925