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 2bdi_1_D DATA FIRST_RESID 16 DATA SEQUENCE IINGEDcSPH SQPWQAALVM ENEXLFcSGV LVHPQWVLSA AHcFQNSYTI DATA SEQUENCE GLXGLHSLAD QEPGSQMVEA SLSVRHPEYN RPLLANDLML IKLDESVSES DATA SEQUENCE DTIRSISIAS XQcPTXAGNS cLVSGWGLLA NGXXRMPTVL QcVNVSVVSE DATA SEQUENCE EVcSKLYDPL YHPSMFcAGG DQKDSCNGDS GGPLIcNGXX XXYLQGLVSF DATA SEQUENCE GKAPGQVGVP GVYTNLcKFT EWIEKTVQA 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.131 176.117 0.023 0.000 1.063 16 I CA 0.000 61.312 61.300 0.020 0.000 1.566 16 I CB 0.000 37.994 38.000 -0.009 0.000 1.214 17 I N 4.668 125.256 120.570 0.030 0.000 2.321 17 I HA 0.318 4.488 4.170 -0.000 0.000 0.291 17 I C 0.714 176.846 176.117 0.025 0.000 0.998 17 I CA -0.231 61.086 61.300 0.029 0.000 1.227 17 I CB 0.523 38.542 38.000 0.033 0.000 1.368 17 I HN 0.707 nan 8.210 nan 0.000 0.466 18 N N 3.258 121.970 118.700 0.019 0.000 2.756 18 N HA -0.146 4.594 4.740 -0.000 0.000 0.248 18 N C 0.332 175.850 175.510 0.013 0.000 1.062 18 N CA 0.660 53.720 53.050 0.017 0.000 0.696 18 N CB -0.599 37.899 38.487 0.019 0.000 0.946 18 N HN 0.932 nan 8.380 nan 0.000 0.548 19 G N -0.468 108.337 108.800 0.008 0.000 3.209 19 G HA2 0.752 4.712 3.960 -0.000 0.000 0.236 19 G HA3 0.752 4.712 3.960 -0.000 0.000 0.236 19 G C -0.788 174.110 174.900 -0.004 0.000 1.329 19 G CA -0.361 44.740 45.100 0.001 0.000 1.015 19 G HN 0.173 nan 8.290 nan 0.000 0.571 20 E N -0.934 119.259 120.200 -0.011 0.000 2.446 20 E HA 0.276 4.626 4.350 -0.000 0.000 0.276 20 E C -1.598 174.990 176.600 -0.021 0.000 0.969 20 E CA -0.862 55.532 56.400 -0.009 0.000 0.800 20 E CB 1.894 31.593 29.700 -0.000 0.000 1.341 20 E HN 0.318 nan 8.360 nan 0.000 0.460 21 D N 0.767 121.163 120.400 -0.007 0.000 2.488 21 D HA 0.028 4.668 4.640 -0.000 0.000 0.238 21 D C -0.514 175.801 176.300 0.025 0.000 1.138 21 D CA 0.268 54.271 54.000 0.004 0.000 0.873 21 D CB 0.331 41.163 40.800 0.053 0.000 1.183 21 D HN 0.233 nan 8.370 nan 0.000 0.458 22 c N 1.490 120.115 118.600 0.043 0.000 2.534 22 c HA 0.258 4.828 4.570 -0.000 0.000 0.385 22 c C 1.120 175.245 174.090 0.057 0.000 1.264 22 c CA -0.610 55.736 56.329 0.029 0.000 2.342 22 c CB 0.886 43.383 42.510 -0.022 0.000 2.564 22 c HN 0.576 nan 8.230 nan 0.000 0.603 23 S N 3.354 119.040 115.700 -0.022 0.000 2.509 23 S HA 0.109 4.579 4.470 -0.000 0.000 0.287 23 S C -2.349 172.145 174.600 -0.177 0.000 1.248 23 S CA -0.772 57.382 58.200 -0.077 0.000 1.089 23 S CB -0.052 63.117 63.200 -0.052 0.000 0.900 23 S HN 0.520 nan 8.310 nan 0.000 0.496 24 P HA -0.078 nan 4.420 nan 0.000 0.255 24 P C -0.085 177.014 177.300 -0.336 0.000 1.151 24 P CA 0.929 63.568 63.100 -0.769 0.000 0.767 24 P CB -0.097 31.200 31.700 -0.671 0.000 0.736 25 H N 0.340 119.318 119.070 -0.154 0.000 2.992 25 H HA -0.135 4.421 4.556 -0.000 0.000 0.266 25 H C 0.960 176.174 175.328 -0.190 0.000 1.200 25 H CA 1.050 57.014 56.048 -0.139 0.000 1.135 25 H CB -2.088 27.601 29.762 -0.121 0.000 1.282 25 H HN 0.538 nan 8.280 nan 0.000 0.351 26 S N -0.194 115.425 115.700 -0.135 0.000 2.522 26 S HA -0.020 4.450 4.470 -0.000 0.000 0.227 26 S C 0.960 175.363 174.600 -0.328 0.000 0.986 26 S CA 0.431 58.539 58.200 -0.153 0.000 0.929 26 S CB 0.384 63.532 63.200 -0.088 0.000 0.769 26 S HN 0.340 nan 8.310 nan 0.000 0.529 27 Q N 1.028 120.525 119.800 -0.504 0.000 3.075 27 Q HA 0.282 4.622 4.340 -0.000 0.000 0.318 27 Q C -2.382 172.928 176.000 -1.151 0.000 0.907 27 Q CA -1.654 53.501 55.803 -1.081 0.000 0.882 27 Q CB 1.064 29.482 28.738 -0.533 0.000 1.386 27 Q HN 0.326 nan 8.270 nan 0.000 0.408 28 P HA -0.129 nan 4.420 nan 0.000 0.226 28 P C 0.419 177.519 177.300 -0.334 0.000 1.146 28 P CA 0.975 63.785 63.100 -0.482 0.000 0.773 28 P CB -0.073 31.458 31.700 -0.282 0.000 0.772 29 W N -0.613 120.716 121.300 0.047 0.000 3.197 29 W HA 0.383 5.043 4.660 0.000 0.000 0.274 29 W C 0.684 177.240 176.519 0.062 0.000 1.297 29 W CA -0.692 56.683 57.345 0.050 0.000 1.662 29 W CB -1.567 27.914 29.460 0.036 0.000 1.106 29 W HN -0.135 nan 8.180 nan 0.000 0.663 30 Q N 2.481 122.275 119.800 -0.010 0.000 2.289 30 Q HA 0.414 4.754 4.340 -0.000 0.000 0.273 30 Q C -0.436 175.669 176.000 0.176 0.000 1.029 30 Q CA 0.407 56.289 55.803 0.131 0.000 0.896 30 Q CB 0.823 29.555 28.738 -0.011 0.000 1.182 30 Q HN 0.249 nan 8.270 nan 0.000 0.385 31 A N 3.354 126.293 122.820 0.200 0.000 2.318 31 A HA 0.807 5.127 4.320 -0.000 0.000 0.317 31 A C -0.975 176.691 177.584 0.137 0.000 1.159 31 A CA -0.252 51.868 52.037 0.140 0.000 0.799 31 A CB 1.244 20.293 19.000 0.082 0.000 1.194 31 A HN 0.837 nan 8.150 nan 0.000 0.479 32 A N 2.028 124.868 122.820 0.034 0.000 2.301 32 A HA 0.687 5.007 4.320 -0.000 0.000 0.312 32 A C -0.915 176.538 177.584 -0.218 0.000 1.182 32 A CA -0.343 51.603 52.037 -0.151 0.000 0.826 32 A CB 0.295 18.985 19.000 -0.518 0.000 1.134 32 A HN 0.732 nan 8.150 nan 0.000 0.501 33 L N 3.123 124.137 121.223 -0.349 0.000 2.294 33 L HA 0.490 4.830 4.340 -0.000 0.000 0.283 33 L C 0.000 176.532 176.870 -0.563 0.000 1.015 33 L CA -0.221 54.337 54.840 -0.471 0.000 0.831 33 L CB 1.404 43.008 42.059 -0.759 0.000 1.217 33 L HN 0.585 nan 8.230 nan 0.000 0.420 34 V N 1.240 121.067 119.914 -0.144 0.000 2.667 34 V HA 0.703 4.823 4.120 -0.000 0.000 0.308 34 V C 0.210 176.489 176.094 0.308 0.000 1.048 34 V CA -0.722 61.611 62.300 0.055 0.000 0.928 34 V CB 2.137 33.940 31.823 -0.033 0.000 1.004 34 V HN 0.620 nan 8.190 nan 0.000 0.444 35 M N 0.865 120.673 119.600 0.347 0.000 2.341 35 M HA 0.468 4.948 4.480 -0.000 0.000 0.221 35 M C 1.524 177.873 176.300 0.082 0.000 0.772 35 M CA -0.395 55.021 55.300 0.194 0.000 1.742 35 M CB 0.425 33.063 32.600 0.064 0.000 1.160 35 M HN 0.885 nan 8.290 nan 0.000 0.870 36 E N 1.405 121.622 120.200 0.029 0.000 2.132 36 E HA -0.245 4.105 4.350 -0.000 0.000 0.218 36 E C 0.486 177.096 176.600 0.017 0.000 1.058 36 E CA 2.315 58.722 56.400 0.012 0.000 0.882 36 E CB -0.225 29.474 29.700 -0.000 0.000 0.774 36 E HN 0.580 nan 8.360 nan 0.000 0.467 37 N N -1.444 117.270 118.700 0.024 0.000 2.127 37 N HA 0.151 4.891 4.740 -0.000 0.000 0.229 37 N C -0.919 174.596 175.510 0.009 0.000 1.374 37 N CA -0.057 52.998 53.050 0.009 0.000 0.763 37 N CB 1.278 39.765 38.487 0.001 0.000 1.269 37 N HN 0.049 nan 8.380 nan 0.000 0.516 41 F N 1.548 121.508 119.950 0.016 0.000 2.834 41 F HA 0.658 5.185 4.527 -0.000 0.000 0.332 41 F C 0.144 175.983 175.800 0.066 0.000 1.056 41 F CA -0.371 57.658 58.000 0.049 0.000 1.178 41 F CB 0.317 39.348 39.000 0.051 0.000 1.037 41 F HN 0.351 nan 8.300 nan 0.000 0.580 42 c N -0.401 117.880 118.600 -0.531 0.000 3.284 42 c HA 0.753 5.323 4.570 -0.000 0.000 0.348 42 c C -0.572 173.367 174.090 -0.253 0.000 1.448 42 c CA -0.441 55.715 56.329 -0.289 0.000 1.223 42 c CB 1.485 43.830 42.510 -0.275 0.000 1.588 42 c HN 0.404 nan 8.230 nan 0.000 0.451 43 S N -0.995 114.648 115.700 -0.096 0.000 2.697 43 S HA 0.965 5.435 4.470 -0.000 0.000 0.289 43 S C -0.348 174.245 174.600 -0.010 0.000 1.149 43 S CA -0.119 58.090 58.200 0.015 0.000 0.850 43 S CB 2.049 65.335 63.200 0.144 0.000 1.151 43 S HN 1.318 nan 8.310 nan 0.000 0.491 44 G N -0.325 108.502 108.800 0.045 0.000 2.687 44 G HA2 0.631 4.591 3.960 -0.000 0.000 0.291 44 G HA3 0.631 4.591 3.960 -0.000 0.000 0.291 44 G C -2.080 172.890 174.900 0.118 0.000 1.420 44 G CA -0.468 44.656 45.100 0.041 0.000 0.796 44 G HN 0.640 nan 8.290 nan 0.000 0.485 45 V N 0.557 120.546 119.914 0.125 0.000 2.531 45 V HA 0.391 4.510 4.120 -0.000 0.000 0.301 45 V C -0.536 175.666 176.094 0.179 0.000 1.034 45 V CA -0.732 61.680 62.300 0.187 0.000 0.865 45 V CB 1.664 33.572 31.823 0.142 0.000 0.995 45 V HN 0.694 nan 8.190 nan 0.000 0.424 46 L N 6.682 128.041 121.223 0.226 0.000 2.515 46 L HA 0.213 4.553 4.340 -0.000 0.000 0.281 46 L C 0.932 177.928 176.870 0.209 0.000 1.131 46 L CA 0.647 55.614 54.840 0.211 0.000 0.905 46 L CB 1.014 43.195 42.059 0.204 0.000 1.246 46 L HN 0.650 nan 8.230 nan 0.000 0.463 47 V N 1.778 121.814 119.914 0.203 0.000 3.621 47 V HA 0.376 4.496 4.120 -0.000 0.000 0.285 47 V C 0.342 176.582 176.094 0.244 0.000 1.346 47 V CA -0.019 62.381 62.300 0.168 0.000 1.104 47 V CB -0.986 30.904 31.823 0.112 0.000 0.913 47 V HN 0.863 nan 8.190 nan 0.000 0.432 48 H N -0.791 118.371 119.070 0.153 0.000 3.005 48 H HA 0.286 4.842 4.556 -0.000 0.000 0.311 48 H C -3.058 172.376 175.328 0.177 0.000 1.366 48 H CA -0.539 55.613 56.048 0.173 0.000 1.210 48 H CB 1.860 31.765 29.762 0.239 0.000 1.894 48 H HN -0.189 nan 8.280 nan 0.000 0.520 49 P HA -0.103 nan 4.420 nan 0.000 0.216 49 P C 0.671 178.111 177.300 0.232 0.000 1.150 49 P CA 1.558 64.695 63.100 0.062 0.000 0.843 49 P CB 0.299 31.918 31.700 -0.135 0.000 0.787 50 Q N -2.546 117.574 119.800 0.533 0.000 2.157 50 Q HA 0.133 4.473 4.340 -0.000 0.000 0.229 50 Q C -1.115 174.734 176.000 -0.252 0.000 0.827 50 Q CA -0.205 55.629 55.803 0.053 0.000 1.055 50 Q CB 0.267 28.934 28.738 -0.118 0.000 1.157 50 Q HN 0.195 nan 8.270 nan 0.000 0.482 51 W N -0.231 121.135 121.300 0.109 0.000 3.042 51 W HA 0.460 5.120 4.660 0.000 0.000 0.337 51 W C -1.071 175.470 176.519 0.036 0.000 1.086 51 W CA -0.753 56.596 57.345 0.006 0.000 1.236 51 W CB 1.557 30.961 29.460 -0.093 0.000 1.381 51 W HN -0.312 nan 8.180 nan 0.000 0.472 52 V N 5.129 125.214 119.914 0.285 0.000 2.384 52 V HA 0.346 4.466 4.120 -0.000 0.000 0.287 52 V C -0.467 175.703 176.094 0.127 0.000 1.020 52 V CA -0.884 61.510 62.300 0.155 0.000 0.850 52 V CB 1.216 33.069 31.823 0.050 0.000 0.987 52 V HN 0.362 nan 8.190 nan 0.000 0.436 53 L N 5.162 126.452 121.223 0.111 0.000 2.350 53 L HA 0.775 5.114 4.340 -0.000 0.000 0.275 53 L C 0.150 177.049 176.870 0.049 0.000 1.099 53 L CA 1.151 56.043 54.840 0.087 0.000 0.808 53 L CB 1.500 43.614 42.059 0.092 0.000 1.149 53 L HN 0.789 nan 8.230 nan 0.000 0.442 54 S N 2.466 118.182 115.700 0.027 0.000 2.727 54 S HA 0.848 5.318 4.470 -0.000 0.000 0.278 54 S C -1.403 173.172 174.600 -0.042 0.000 1.186 54 S CA -0.205 57.983 58.200 -0.019 0.000 0.836 54 S CB 0.861 64.014 63.200 -0.079 0.000 1.186 54 S HN 1.004 nan 8.310 nan 0.000 0.499 55 A N 1.085 123.844 122.820 -0.100 0.000 2.328 55 A HA 0.695 5.015 4.320 -0.000 0.000 0.284 55 A C 1.334 178.808 177.584 -0.183 0.000 1.160 55 A CA 0.258 52.204 52.037 -0.151 0.000 0.818 55 A CB 0.146 18.972 19.000 -0.290 0.000 1.087 55 A HN 1.495 nan 8.150 nan 0.000 0.504 56 A N 1.866 124.543 122.820 -0.239 0.000 1.997 56 A HA -0.210 4.110 4.320 -0.000 0.000 0.221 56 A C 1.629 179.016 177.584 -0.328 0.000 1.172 56 A CA 1.842 53.619 52.037 -0.433 0.000 0.645 56 A CB -0.998 17.366 19.000 -1.059 0.000 0.813 56 A HN 1.104 nan 8.150 nan 0.000 0.454 57 H N -2.633 116.301 119.070 -0.227 0.000 2.612 57 H HA 0.178 4.734 4.556 -0.000 0.000 0.285 57 H C 0.600 176.017 175.328 0.148 0.000 1.066 57 H CA 0.702 56.769 56.048 0.031 0.000 1.180 57 H CB -0.632 29.224 29.762 0.157 0.000 1.312 57 H HN 0.373 nan 8.280 nan 0.000 0.606 58 c N 0.182 118.829 118.600 0.078 0.000 3.491 58 c HA 0.167 4.737 4.570 -0.000 0.000 0.298 58 c C 0.778 175.112 174.090 0.406 0.000 1.424 58 c CA -0.748 55.709 56.329 0.213 0.000 1.772 58 c CB -1.350 41.201 42.510 0.068 0.000 2.447 58 c HN 0.619 nan 8.230 nan 0.000 0.670 59 F N 3.225 123.299 119.950 0.207 0.000 2.635 59 F HA 0.144 4.671 4.527 -0.000 0.000 0.379 59 F C 0.498 176.430 175.800 0.219 0.000 1.094 59 F CA 1.470 59.643 58.000 0.288 0.000 1.300 59 F CB 0.531 39.619 39.000 0.147 0.000 1.035 59 F HN 0.265 nan 8.300 nan 0.000 0.581 60 Q N 4.095 123.446 119.800 -0.749 0.000 2.615 60 Q HA 0.219 4.559 4.340 -0.000 0.000 0.298 60 Q C -0.057 175.196 176.000 -1.245 0.000 1.023 60 Q CA -0.834 54.496 55.803 -0.788 0.000 0.768 60 Q CB 1.368 29.715 28.738 -0.653 0.000 1.500 60 Q HN 0.632 nan 8.270 nan 0.000 0.441 61 N N 0.133 118.451 118.700 -0.636 0.000 2.395 61 N HA -0.003 4.737 4.740 -0.000 0.000 0.175 61 N C 0.102 175.310 175.510 -0.503 0.000 1.029 61 N CA 0.656 53.449 53.050 -0.429 0.000 0.897 61 N CB 0.552 38.945 38.487 -0.158 0.000 0.991 61 N HN 0.559 nan 8.380 nan 0.000 0.441 62 S N -0.619 114.718 115.700 -0.606 0.000 2.533 62 S HA 0.579 5.049 4.470 -0.000 0.000 0.271 62 S C -1.395 172.897 174.600 -0.514 0.000 1.143 62 S CA -0.896 57.018 58.200 -0.477 0.000 0.891 62 S CB 1.079 64.153 63.200 -0.210 0.000 1.105 62 S HN 0.070 nan 8.310 nan 0.000 0.468 63 Y N 0.254 120.528 120.300 -0.043 0.000 2.549 63 Y HA 0.679 5.229 4.550 -0.000 0.000 0.339 63 Y C 0.428 176.330 175.900 0.003 0.000 1.053 63 Y CA -1.064 57.045 58.100 0.014 0.000 1.105 63 Y CB 2.227 40.696 38.460 0.014 0.000 1.258 63 Y HN 0.676 nan 8.280 nan 0.000 0.478 64 T N 3.120 117.786 114.554 0.187 0.000 3.155 64 T HA 0.451 4.801 4.350 -0.000 0.000 0.384 64 T C -0.283 174.443 174.700 0.045 0.000 1.351 64 T CA -0.425 61.725 62.100 0.083 0.000 1.198 64 T CB -0.653 68.247 68.868 0.054 0.000 1.106 64 T HN 0.351 nan 8.240 nan 0.000 0.564 65 I N 2.140 122.730 120.570 0.032 0.000 2.496 65 I HA 0.428 4.598 4.170 -0.000 0.000 0.285 65 I C 1.071 177.172 176.117 -0.027 0.000 1.080 65 I CA -0.200 61.090 61.300 -0.016 0.000 1.404 65 I CB 0.820 38.812 38.000 -0.014 0.000 1.403 65 I HN 0.557 nan 8.210 nan 0.000 0.539 66 G N 7.283 116.050 108.800 -0.056 0.000 2.384 66 G HA2 0.641 4.601 3.960 -0.000 0.000 0.316 66 G HA3 0.641 4.601 3.960 -0.000 0.000 0.316 66 G C -0.555 174.343 174.900 -0.004 0.000 1.160 66 G CA -0.425 44.644 45.100 -0.051 0.000 0.936 66 G HN 0.412 nan 8.290 nan 0.000 0.455 70 L N -0.582 120.755 121.223 0.190 0.000 2.469 70 L HA 0.699 5.039 4.340 -0.000 0.000 0.253 70 L C 1.217 178.233 176.870 0.244 0.000 1.143 70 L CA -0.606 54.360 54.840 0.210 0.000 0.804 70 L CB 1.274 43.413 42.059 0.134 0.000 1.214 70 L HN 0.250 nan 8.230 nan 0.000 0.476 71 H N -1.533 117.613 119.070 0.126 0.000 2.612 71 H HA 0.154 4.710 4.556 -0.000 0.000 0.193 71 H C 0.103 175.585 175.328 0.257 0.000 0.875 71 H CA 0.430 56.509 56.048 0.052 0.000 0.923 71 H CB 0.531 30.140 29.762 -0.255 0.000 1.170 71 H HN 0.579 nan 8.280 nan 0.000 0.459 72 S N 0.984 116.780 115.700 0.159 0.000 2.621 72 S HA 0.388 4.858 4.470 -0.000 0.000 0.302 72 S C -0.214 174.383 174.600 -0.005 0.000 1.093 72 S CA -0.941 57.313 58.200 0.091 0.000 1.017 72 S CB 1.514 64.762 63.200 0.080 0.000 1.077 72 S HN 0.284 nan 8.310 nan 0.000 0.517 73 L N 2.359 123.502 121.223 -0.133 0.000 2.505 73 L HA 0.324 4.663 4.340 -0.000 0.000 0.275 73 L C 1.064 177.848 176.870 -0.144 0.000 1.264 73 L CA 0.066 54.738 54.840 -0.279 0.000 1.148 73 L CB -0.851 41.010 42.059 -0.330 0.000 1.377 73 L HN 1.033 nan 8.230 nan 0.000 0.442 74 A N 1.598 124.397 122.820 -0.035 0.000 1.757 74 A HA 0.019 4.339 4.320 -0.000 0.000 0.205 74 A C 0.988 178.575 177.584 0.005 0.000 1.791 74 A CA -0.114 51.912 52.037 -0.017 0.000 1.282 74 A CB 0.281 19.262 19.000 -0.032 0.000 1.297 74 A HN 0.601 nan 8.150 nan 0.000 0.422 75 D N 0.533 120.933 120.400 0.000 0.000 3.008 75 D HA 0.123 4.763 4.640 -0.000 0.000 0.242 75 D C 0.266 176.575 176.300 0.015 0.000 1.222 75 D CA 0.249 54.253 54.000 0.006 0.000 0.883 75 D CB 0.197 40.997 40.800 0.001 0.000 1.110 75 D HN 0.572 nan 8.370 nan 0.000 0.455 76 Q N -0.465 119.352 119.800 0.028 0.000 1.921 76 Q HA 0.062 4.402 4.340 -0.000 0.000 0.192 76 Q C -0.572 175.466 176.000 0.064 0.000 0.755 76 Q CA -0.171 55.655 55.803 0.040 0.000 0.904 76 Q CB 1.255 30.017 28.738 0.041 0.000 1.222 76 Q HN 0.147 nan 8.270 nan 0.000 0.417 77 E N 1.110 121.352 120.200 0.069 0.000 2.185 77 E HA 0.251 4.601 4.350 -0.000 0.000 0.261 77 E C -2.219 174.422 176.600 0.069 0.000 0.879 77 E CA -1.738 54.729 56.400 0.111 0.000 0.756 77 E CB 2.109 31.904 29.700 0.159 0.000 1.152 77 E HN -0.069 nan 8.360 nan 0.000 0.416 78 P HA -0.170 nan 4.420 nan 0.000 0.207 78 P C 1.211 178.503 177.300 -0.013 0.000 0.938 78 P CA 1.350 64.448 63.100 -0.004 0.000 0.948 78 P CB 0.104 31.780 31.700 -0.040 0.000 0.643 79 G N -0.650 108.119 108.800 -0.051 0.000 2.687 79 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.209 79 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.209 79 G C 0.375 175.273 174.900 -0.004 0.000 1.146 79 G CA 0.475 45.549 45.100 -0.043 0.000 0.787 79 G HN 0.518 nan 8.290 nan 0.000 0.532 80 S N -0.919 114.797 115.700 0.028 0.000 2.568 80 S HA 0.365 4.834 4.470 -0.000 0.000 0.282 80 S C -0.191 174.421 174.600 0.019 0.000 1.338 80 S CA -0.216 58.011 58.200 0.044 0.000 1.045 80 S CB 1.399 64.634 63.200 0.059 0.000 0.873 80 S HN 0.355 nan 8.310 nan 0.000 0.516 81 Q N 1.747 121.558 119.800 0.017 0.000 2.295 81 Q HA 0.296 4.636 4.340 -0.000 0.000 0.259 81 Q C -1.065 174.936 176.000 0.001 0.000 0.966 81 Q CA -0.455 55.352 55.803 0.006 0.000 0.763 81 Q CB 1.735 30.477 28.738 0.006 0.000 1.283 81 Q HN 0.682 nan 8.270 nan 0.000 0.445 82 M N 3.736 123.332 119.600 -0.006 0.000 3.213 82 M HA 0.126 4.606 4.480 -0.000 0.000 0.275 82 M C 0.191 176.487 176.300 -0.007 0.000 1.424 82 M CA -0.089 55.204 55.300 -0.012 0.000 1.561 82 M CB -0.903 31.686 32.600 -0.017 0.000 1.109 82 M HN 0.436 nan 8.290 nan 0.000 0.552 83 V N 0.586 120.497 119.914 -0.004 0.000 3.546 83 V HA 0.418 4.538 4.120 -0.000 0.000 0.296 83 V C 0.203 176.299 176.094 0.004 0.000 1.082 83 V CA -0.402 61.895 62.300 -0.003 0.000 1.086 83 V CB 0.865 32.685 31.823 -0.005 0.000 1.174 83 V HN 0.702 nan 8.190 nan 0.000 0.464 84 E N -0.104 120.097 120.200 0.002 0.000 2.343 84 E HA 0.813 5.163 4.350 -0.000 0.000 0.270 84 E C -0.761 175.847 176.600 0.014 0.000 0.895 84 E CA -0.636 55.773 56.400 0.015 0.000 0.767 84 E CB 2.212 31.913 29.700 0.002 0.000 1.248 84 E HN 1.218 nan 8.360 nan 0.000 0.440 85 A N 0.380 123.231 122.820 0.052 0.000 2.610 85 A HA 0.598 4.918 4.320 -0.000 0.000 0.291 85 A C -0.341 177.290 177.584 0.079 0.000 1.086 85 A CA -0.204 51.866 52.037 0.055 0.000 0.677 85 A CB 1.374 20.412 19.000 0.064 0.000 1.278 85 A HN 0.627 nan 8.150 nan 0.000 0.414 86 S N -0.298 115.426 115.700 0.039 0.000 2.560 86 S HA 0.238 4.708 4.470 -0.000 0.000 0.281 86 S C 0.087 174.700 174.600 0.022 0.000 1.075 86 S CA 0.088 58.275 58.200 -0.020 0.000 1.295 86 S CB -0.352 62.814 63.200 -0.056 0.000 1.156 86 S HN 1.002 nan 8.310 nan 0.000 0.627 87 L N 4.088 125.336 121.223 0.040 0.000 2.325 87 L HA 0.557 4.897 4.340 -0.000 0.000 0.284 87 L C -0.995 175.972 176.870 0.162 0.000 1.089 87 L CA -0.016 54.867 54.840 0.072 0.000 0.836 87 L CB 0.826 42.895 42.059 0.017 0.000 1.184 87 L HN 0.412 nan 8.230 nan 0.000 0.444 88 S N 3.876 119.718 115.700 0.237 0.000 2.503 88 S HA 0.661 5.131 4.470 -0.000 0.000 0.301 88 S C -0.571 174.248 174.600 0.364 0.000 1.087 88 S CA -0.800 57.593 58.200 0.320 0.000 1.042 88 S CB 2.206 65.617 63.200 0.351 0.000 1.043 88 S HN 0.325 nan 8.310 nan 0.000 0.489 89 V N 3.080 123.210 119.914 0.359 0.000 2.349 89 V HA 0.387 4.506 4.120 -0.000 0.000 0.284 89 V C 0.202 176.550 176.094 0.423 0.000 1.014 89 V CA -0.707 61.804 62.300 0.352 0.000 0.826 89 V CB 0.835 32.815 31.823 0.262 0.000 1.009 89 V HN 0.803 nan 8.190 nan 0.000 0.431 90 R N 2.076 122.783 120.500 0.345 0.000 2.582 90 R HA 0.297 4.637 4.340 -0.000 0.000 0.271 90 R C 0.230 176.640 176.300 0.183 0.000 1.078 90 R CA -0.708 55.521 56.100 0.215 0.000 1.127 90 R CB 0.669 31.023 30.300 0.089 0.000 1.038 90 R HN 0.714 nan 8.270 nan 0.000 0.500 91 H N 3.283 122.229 119.070 -0.206 0.000 2.848 91 H HA 0.016 4.572 4.556 -0.000 0.000 0.341 91 H C -1.661 173.570 175.328 -0.162 0.000 1.060 91 H CA -1.602 54.128 56.048 -0.530 0.000 1.444 91 H CB 1.250 30.430 29.762 -0.970 0.000 1.446 91 H HN 0.315 nan 8.280 nan 0.000 0.583 92 P HA -0.209 nan 4.420 nan 0.000 0.219 92 P C 0.612 177.990 177.300 0.129 0.000 1.161 92 P CA 1.611 64.677 63.100 -0.056 0.000 0.909 92 P CB 0.325 31.924 31.700 -0.169 0.000 0.793 93 E N -2.057 118.360 120.200 0.361 0.000 2.403 93 E HA -0.013 4.337 4.350 -0.000 0.000 0.187 93 E C 0.286 176.938 176.600 0.085 0.000 1.073 93 E CA -0.383 56.126 56.400 0.181 0.000 0.888 93 E CB -0.922 28.875 29.700 0.162 0.000 1.035 93 E HN 0.384 nan 8.360 nan 0.000 0.471 94 Y N 2.554 122.855 120.300 0.002 0.000 2.683 94 Y HA -0.132 4.418 4.550 -0.000 0.000 0.340 94 Y C 1.238 177.089 175.900 -0.080 0.000 1.245 94 Y CA 0.150 58.203 58.100 -0.078 0.000 1.485 94 Y CB 0.246 38.675 38.460 -0.051 0.000 1.328 94 Y HN 0.132 nan 8.280 nan 0.000 0.603 95 N N 2.597 120.761 118.700 -0.892 0.000 2.713 95 N HA -0.255 4.485 4.740 -0.000 0.000 0.251 95 N C -1.211 174.048 175.510 -0.417 0.000 1.117 95 N CA 1.025 53.588 53.050 -0.813 0.000 0.770 95 N CB -0.416 37.377 38.487 -1.156 0.000 1.137 95 N HN 0.651 nan 8.380 nan 0.000 0.566 96 R N 0.224 120.540 120.500 -0.306 0.000 2.472 96 R HA 0.397 4.737 4.340 -0.000 0.000 0.294 96 R C -2.504 173.632 176.300 -0.273 0.000 1.243 96 R CA -1.166 54.796 56.100 -0.230 0.000 1.023 96 R CB 1.767 31.975 30.300 -0.154 0.000 1.157 96 R HN 0.097 nan 8.270 nan 0.000 0.530 97 P HA 0.064 nan 4.420 nan 0.000 0.275 97 P C -0.132 177.007 177.300 -0.269 0.000 1.266 97 P CA -0.876 62.067 63.100 -0.262 0.000 0.793 97 P CB 0.518 32.072 31.700 -0.242 0.000 1.074 98 L N 2.092 123.182 121.223 -0.223 0.000 2.640 98 L HA -0.097 4.243 4.340 -0.000 0.000 0.280 98 L C 0.716 177.422 176.870 -0.274 0.000 1.229 98 L CA 0.930 55.624 54.840 -0.243 0.000 0.919 98 L CB -1.332 40.611 42.059 -0.192 0.000 1.168 98 L HN 0.394 nan 8.230 nan 0.000 0.496 99 L N 2.208 123.239 121.223 -0.320 0.000 5.198 99 L HA -0.300 4.040 4.340 -0.000 0.000 0.414 99 L C 0.970 177.777 176.870 -0.105 0.000 0.922 99 L CA 0.742 55.409 54.840 -0.288 0.000 1.585 99 L CB -2.012 39.729 42.059 -0.531 0.000 1.671 99 L HN 0.875 nan 8.230 nan 0.000 0.621 100 A N 0.188 122.918 122.820 -0.151 0.000 2.296 100 A HA 0.506 4.826 4.320 -0.000 0.000 0.264 100 A C 1.018 178.611 177.584 0.015 0.000 1.097 100 A CA 0.770 52.764 52.037 -0.071 0.000 0.811 100 A CB -0.048 18.748 19.000 -0.340 0.000 1.072 100 A HN 0.545 nan 8.150 nan 0.000 0.495 101 N N -0.296 118.441 118.700 0.062 0.000 2.714 101 N HA -0.167 4.573 4.740 -0.000 0.000 0.252 101 N C -0.582 174.878 175.510 -0.083 0.000 1.014 101 N CA 1.008 53.975 53.050 -0.138 0.000 0.735 101 N CB -0.804 37.503 38.487 -0.300 0.000 0.924 101 N HN 0.679 nan 8.380 nan 0.000 0.540 102 D N 1.061 121.495 120.400 0.057 0.000 2.982 102 D HA 0.105 4.745 4.640 -0.000 0.000 0.238 102 D C -0.093 176.132 176.300 -0.125 0.000 1.168 102 D CA -0.003 54.048 54.000 0.086 0.000 0.947 102 D CB -0.290 40.663 40.800 0.255 0.000 1.147 102 D HN 0.584 nan 8.370 nan 0.000 0.450 103 L N -2.045 118.998 121.223 -0.302 0.000 2.341 103 L HA 0.737 5.077 4.340 -0.000 0.000 0.267 103 L C -0.773 176.006 176.870 -0.152 0.000 1.009 103 L CA -1.113 53.584 54.840 -0.238 0.000 0.819 103 L CB 2.319 44.182 42.059 -0.325 0.000 1.323 103 L HN -0.078 nan 8.230 nan 0.000 0.425 104 M N 3.367 122.975 119.600 0.014 0.000 2.322 104 M HA 0.502 4.982 4.480 -0.000 0.000 0.285 104 M C -2.329 174.089 176.300 0.197 0.000 1.119 104 M CA -0.462 54.934 55.300 0.160 0.000 0.953 104 M CB 2.388 35.049 32.600 0.101 0.000 1.701 104 M HN 0.747 nan 8.290 nan 0.000 0.479 105 L N 5.545 126.931 121.223 0.271 0.000 2.275 105 L HA 0.552 4.892 4.340 -0.000 0.000 0.288 105 L C -0.740 176.309 176.870 0.299 0.000 1.046 105 L CA -0.517 54.438 54.840 0.192 0.000 0.805 105 L CB 1.523 43.531 42.059 -0.086 0.000 1.193 105 L HN 0.676 nan 8.230 nan 0.000 0.426 106 I N 3.941 124.662 120.570 0.251 0.000 2.339 106 I HA 0.265 4.435 4.170 -0.000 0.000 0.290 106 I C 0.007 176.221 176.117 0.161 0.000 0.994 106 I CA -0.579 60.796 61.300 0.126 0.000 1.191 106 I CB 1.632 39.527 38.000 -0.176 0.000 1.343 106 I HN 0.526 nan 8.210 nan 0.000 0.458 107 K N 7.369 127.712 120.400 -0.095 0.000 2.248 107 K HA 0.490 4.810 4.320 -0.000 0.000 0.281 107 K C -0.818 175.546 176.600 -0.394 0.000 1.054 107 K CA -0.558 55.258 56.287 -0.785 0.000 0.903 107 K CB 0.807 32.570 32.500 -1.228 0.000 1.077 107 K HN 0.516 nan 8.250 nan 0.000 0.474 108 L N 4.060 125.063 121.223 -0.365 0.000 2.417 108 L HA 0.034 4.374 4.340 -0.000 0.000 0.268 108 L C 1.198 177.957 176.870 -0.185 0.000 1.158 108 L CA -0.521 54.208 54.840 -0.184 0.000 0.819 108 L CB 0.603 42.588 42.059 -0.122 0.000 1.112 108 L HN 0.761 nan 8.230 nan 0.000 0.458 109 D N 0.945 121.282 120.400 -0.106 0.000 2.088 109 D HA -0.158 4.482 4.640 -0.000 0.000 0.191 109 D C 0.695 176.941 176.300 -0.090 0.000 0.992 109 D CA 1.468 55.414 54.000 -0.090 0.000 0.831 109 D CB 0.196 40.965 40.800 -0.053 0.000 0.973 109 D HN 0.604 nan 8.370 nan 0.000 0.447 110 E N 0.797 120.957 120.200 -0.066 0.000 2.133 110 E HA 0.238 4.588 4.350 -0.000 0.000 0.274 110 E C -0.659 175.911 176.600 -0.049 0.000 0.930 110 E CA -0.354 56.015 56.400 -0.052 0.000 0.770 110 E CB 1.276 30.956 29.700 -0.033 0.000 1.104 110 E HN -0.082 nan 8.360 nan 0.000 0.403 111 S N 3.428 119.101 115.700 -0.045 0.000 2.558 111 S HA 0.025 4.495 4.470 -0.000 0.000 0.293 111 S C 0.320 174.918 174.600 -0.004 0.000 1.292 111 S CA -0.280 57.910 58.200 -0.017 0.000 1.063 111 S CB 0.120 63.325 63.200 0.007 0.000 0.831 111 S HN 0.448 nan 8.310 nan 0.000 0.499 112 V N 3.066 122.985 119.914 0.009 0.000 2.973 112 V HA 0.716 4.835 4.120 -0.000 0.000 0.314 112 V C 0.200 176.296 176.094 0.004 0.000 1.066 112 V CA -0.853 61.452 62.300 0.007 0.000 1.021 112 V CB 1.475 33.308 31.823 0.017 0.000 1.076 112 V HN 0.812 nan 8.190 nan 0.000 0.462 113 S N 1.585 117.285 115.700 -0.001 0.000 2.422 113 S HA 0.321 4.791 4.470 -0.000 0.000 0.308 113 S C -0.128 174.469 174.600 -0.004 0.000 1.097 113 S CA -0.465 57.731 58.200 -0.006 0.000 1.099 113 S CB 0.317 63.512 63.200 -0.008 0.000 0.976 113 S HN 0.861 nan 8.310 nan 0.000 0.471 114 E N 2.820 123.018 120.200 -0.005 0.000 2.672 114 E HA -0.014 4.336 4.350 -0.000 0.000 0.234 114 E C 0.751 177.347 176.600 -0.007 0.000 1.162 114 E CA -0.058 56.342 56.400 0.000 0.000 0.952 114 E CB 0.090 29.791 29.700 0.001 0.000 0.987 114 E HN 0.608 nan 8.360 nan 0.000 0.507 115 S N 2.239 117.933 115.700 -0.011 0.000 2.566 115 S HA 0.083 4.553 4.470 -0.000 0.000 0.277 115 S C 0.997 175.577 174.600 -0.034 0.000 1.150 115 S CA -0.551 57.635 58.200 -0.024 0.000 1.032 115 S CB 1.181 64.363 63.200 -0.030 0.000 1.157 115 S HN 0.459 nan 8.310 nan 0.000 0.507 116 D N 0.341 120.708 120.400 -0.054 0.000 2.123 116 D HA -0.053 4.587 4.640 -0.000 0.000 0.200 116 D C 1.660 177.907 176.300 -0.088 0.000 0.976 116 D CA 1.927 55.885 54.000 -0.070 0.000 0.831 116 D CB -0.270 40.477 40.800 -0.089 0.000 0.974 116 D HN 0.772 nan 8.370 nan 0.000 0.469 117 T N -1.948 112.542 114.554 -0.107 0.000 3.092 117 T HA 0.332 4.682 4.350 -0.000 0.000 0.258 117 T C 0.857 175.546 174.700 -0.019 0.000 1.031 117 T CA -0.287 61.759 62.100 -0.091 0.000 0.925 117 T CB 0.226 68.961 68.868 -0.222 0.000 1.036 117 T HN -0.004 nan 8.240 nan 0.000 0.544 118 I N 1.525 122.081 120.570 -0.023 0.000 2.542 118 I HA 0.476 4.646 4.170 -0.000 0.000 0.278 118 I C -0.464 175.661 176.117 0.014 0.000 1.069 118 I CA -0.744 60.556 61.300 0.001 0.000 1.100 118 I CB 1.526 39.535 38.000 0.016 0.000 1.204 118 I HN 0.062 nan 8.210 nan 0.000 0.470 119 R N 3.426 123.943 120.500 0.028 0.000 2.807 119 R HA 0.661 5.001 4.340 -0.000 0.000 0.276 119 R C -0.307 176.100 176.300 0.178 0.000 0.979 119 R CA -0.406 55.742 56.100 0.081 0.000 0.928 119 R CB 2.260 32.607 30.300 0.078 0.000 1.191 119 R HN 0.622 nan 8.270 nan 0.000 0.471 120 S N 2.948 118.747 115.700 0.165 0.000 2.672 120 S HA 0.494 4.964 4.470 -0.000 0.000 0.276 120 S C -0.001 174.729 174.600 0.217 0.000 1.207 120 S CA -0.780 57.543 58.200 0.204 0.000 1.002 120 S CB 1.066 64.342 63.200 0.127 0.000 0.998 120 S HN 0.585 nan 8.310 nan 0.000 0.542 121 I N 1.103 121.764 120.570 0.152 0.000 2.846 121 I HA 0.576 4.746 4.170 -0.000 0.000 0.307 121 I C -0.463 175.593 176.117 -0.101 0.000 1.053 121 I CA -0.633 60.625 61.300 -0.070 0.000 1.050 121 I CB 2.258 39.959 38.000 -0.498 0.000 1.239 121 I HN 0.962 nan 8.210 nan 0.000 0.439 122 S N 5.939 121.540 115.700 -0.166 0.000 2.617 122 S HA 0.615 5.085 4.470 -0.000 0.000 0.283 122 S C -0.411 174.185 174.600 -0.007 0.000 1.189 122 S CA -0.781 57.377 58.200 -0.070 0.000 1.036 122 S CB 1.443 64.606 63.200 -0.063 0.000 1.014 122 S HN 0.471 nan 8.310 nan 0.000 0.522 123 I N 1.918 122.530 120.570 0.069 0.000 2.395 123 I HA 0.378 4.548 4.170 -0.000 0.000 0.289 123 I C 0.831 177.043 176.117 0.159 0.000 1.023 123 I CA -0.566 60.791 61.300 0.095 0.000 1.350 123 I CB 0.946 38.995 38.000 0.081 0.000 1.409 123 I HN 0.872 nan 8.210 nan 0.000 0.507 124 A N 5.358 128.255 122.820 0.129 0.000 2.540 124 A HA 0.314 4.634 4.320 -0.000 0.000 0.239 124 A C 0.545 178.084 177.584 -0.076 0.000 1.061 124 A CA -0.025 51.990 52.037 -0.036 0.000 0.758 124 A CB 0.029 18.950 19.000 -0.130 0.000 0.991 124 A HN 0.817 nan 8.150 nan 0.000 0.502 128 c N 2.341 120.831 118.600 -0.183 0.000 2.459 128 c HA 0.482 5.052 4.570 -0.000 0.000 0.374 128 c C -1.965 171.966 174.090 -0.265 0.000 1.241 128 c CA -0.869 55.327 56.329 -0.222 0.000 2.352 128 c CB -0.106 42.301 42.510 -0.172 0.000 2.490 128 c HN 0.582 nan 8.230 nan 0.000 0.583 129 P HA 0.060 nan 4.420 nan 0.000 0.264 129 P C 0.080 177.252 177.300 -0.214 0.000 1.173 129 P CA 0.689 63.548 63.100 -0.402 0.000 0.761 129 P CB 0.282 31.535 31.700 -0.744 0.000 0.794 133 G N 1.268 110.072 108.800 0.007 0.000 2.336 133 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.233 133 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.233 133 G C 0.500 175.399 174.900 -0.001 0.000 1.053 133 G CA 0.449 45.551 45.100 0.004 0.000 0.625 133 G HN 1.359 nan 8.290 nan 0.000 0.511 134 N N 1.369 120.062 118.700 -0.011 0.000 2.412 134 N HA 0.287 5.027 4.740 -0.000 0.000 0.254 134 N C 0.161 175.666 175.510 -0.010 0.000 1.232 134 N CA 1.210 54.249 53.050 -0.018 0.000 0.880 134 N CB 0.926 39.389 38.487 -0.039 0.000 1.076 134 N HN 0.447 nan 8.380 nan 0.000 0.458 135 S N 2.363 118.059 115.700 -0.007 0.000 2.541 135 S HA 0.600 5.070 4.470 -0.000 0.000 0.283 135 S C -0.322 174.273 174.600 -0.007 0.000 1.196 135 S CA -0.507 57.692 58.200 -0.002 0.000 1.062 135 S CB 0.311 63.513 63.200 0.003 0.000 1.009 135 S HN 0.585 nan 8.310 nan 0.000 0.502 136 c N 3.069 121.662 118.600 -0.011 0.000 3.336 136 c HA 0.793 5.363 4.570 -0.000 0.000 0.352 136 c C -0.711 173.370 174.090 -0.014 0.000 1.567 136 c CA -0.948 55.370 56.329 -0.019 0.000 1.328 136 c CB 0.943 43.426 42.510 -0.044 0.000 1.922 136 c HN 0.943 nan 8.230 nan 0.000 0.439 137 L N 1.189 122.406 121.223 -0.010 0.000 2.388 137 L HA 0.969 5.309 4.340 -0.000 0.000 0.264 137 L C -0.863 176.012 176.870 0.009 0.000 0.998 137 L CA -0.240 54.606 54.840 0.010 0.000 0.817 137 L CB 1.832 43.916 42.059 0.042 0.000 1.338 137 L HN 0.749 nan 8.230 nan 0.000 0.414 138 V N 2.517 122.445 119.914 0.022 0.000 2.925 138 V HA 0.966 5.086 4.120 -0.000 0.000 0.311 138 V C -1.129 174.987 176.094 0.036 0.000 1.104 138 V CA 0.524 62.851 62.300 0.045 0.000 0.954 138 V CB 2.357 34.224 31.823 0.073 0.000 1.022 138 V HN 1.120 nan 8.190 nan 0.000 0.427 139 S N 3.179 118.896 115.700 0.028 0.000 2.588 139 S HA 1.057 5.527 4.470 -0.000 0.000 0.275 139 S C -0.254 174.276 174.600 -0.116 0.000 1.130 139 S CA -0.180 57.980 58.200 -0.067 0.000 0.855 139 S CB 1.607 64.750 63.200 -0.096 0.000 1.116 139 S HN 2.389 nan 8.310 nan 0.000 0.472 140 G N -0.184 108.462 108.800 -0.256 0.000 2.328 140 G HA2 0.398 4.358 3.960 -0.000 0.000 0.295 140 G HA3 0.398 4.358 3.960 -0.000 0.000 0.295 140 G C -1.282 173.455 174.900 -0.272 0.000 1.413 140 G CA -0.808 44.149 45.100 -0.238 0.000 0.817 140 G HN 0.652 nan 8.290 nan 0.000 0.546 141 W N 1.165 122.449 121.300 -0.026 0.000 3.223 141 W HA 0.370 5.030 4.660 -0.000 0.000 0.389 141 W C 1.132 177.643 176.519 -0.013 0.000 1.118 141 W CA -0.120 57.203 57.345 -0.036 0.000 1.902 141 W CB 0.800 30.227 29.460 -0.054 0.000 1.094 141 W HN 0.799 nan 8.180 nan 0.000 0.666 142 G N 0.926 109.825 108.800 0.164 0.000 2.684 142 G HA2 0.274 4.234 3.960 -0.000 0.000 0.255 142 G HA3 0.274 4.234 3.960 -0.000 0.000 0.255 142 G C -0.279 174.677 174.900 0.094 0.000 1.219 142 G CA -0.627 44.548 45.100 0.124 0.000 0.901 142 G HN -0.110 nan 8.290 nan 0.000 0.548 143 L N -0.596 120.676 121.223 0.082 0.000 2.573 143 L HA 0.052 4.392 4.340 -0.000 0.000 0.290 143 L C 0.853 177.753 176.870 0.050 0.000 1.247 143 L CA 0.706 55.584 54.840 0.064 0.000 0.876 143 L CB 0.106 42.201 42.059 0.059 0.000 1.123 143 L HN 0.258 nan 8.230 nan 0.000 0.505 144 L N 1.911 123.160 121.223 0.042 0.000 2.416 144 L HA 0.425 4.765 4.340 -0.000 0.000 0.263 144 L C 1.540 178.428 176.870 0.030 0.000 1.065 144 L CA -0.468 54.391 54.840 0.032 0.000 0.798 144 L CB 0.697 42.772 42.059 0.028 0.000 1.267 144 L HN 0.777 nan 8.230 nan 0.000 0.467 145 A N 0.843 123.678 122.820 0.025 0.000 2.032 145 A HA -0.219 4.101 4.320 -0.000 0.000 0.221 145 A C 1.462 179.060 177.584 0.023 0.000 1.165 145 A CA 2.206 54.257 52.037 0.024 0.000 0.645 145 A CB -1.035 17.977 19.000 0.021 0.000 0.807 145 A HN 0.931 nan 8.150 nan 0.000 0.453 146 N N -0.937 117.777 118.700 0.023 0.000 2.383 146 N HA 0.376 5.115 4.740 -0.000 0.000 0.192 146 N C 0.872 176.397 175.510 0.025 0.000 1.141 146 N CA 0.799 53.862 53.050 0.022 0.000 0.851 146 N CB -0.419 38.080 38.487 0.021 0.000 0.976 146 N HN 0.828 nan 8.380 nan 0.000 0.465 151 M N 4.042 123.672 119.600 0.050 0.000 2.211 151 M HA 0.336 4.816 4.480 -0.000 0.000 0.356 151 M C -1.743 174.597 176.300 0.066 0.000 1.216 151 M CA -1.954 53.386 55.300 0.066 0.000 1.134 151 M CB 0.443 33.083 32.600 0.066 0.000 1.564 151 M HN 0.271 nan 8.290 nan 0.000 0.463 152 P HA 0.248 nan 4.420 nan 0.000 0.276 152 P C 0.310 177.670 177.300 0.100 0.000 1.252 152 P CA -0.129 63.015 63.100 0.073 0.000 0.802 152 P CB 0.450 32.181 31.700 0.052 0.000 1.035 153 T N -2.425 112.170 114.554 0.068 0.000 3.044 153 T HA 0.159 4.509 4.350 -0.000 0.000 0.255 153 T C 1.025 175.773 174.700 0.081 0.000 1.073 153 T CA 0.391 62.530 62.100 0.065 0.000 1.125 153 T CB -0.498 68.394 68.868 0.040 0.000 0.908 153 T HN 0.415 nan 8.240 nan 0.000 0.480 154 V N -1.095 118.829 119.914 0.016 0.000 3.126 154 V HA 0.762 4.882 4.120 -0.000 0.000 0.314 154 V C -0.308 175.596 176.094 -0.317 0.000 1.138 154 V CA -1.976 60.221 62.300 -0.172 0.000 1.034 154 V CB 1.435 33.010 31.823 -0.413 0.000 1.075 154 V HN 0.173 nan 8.190 nan 0.000 0.442 155 L N 2.592 123.399 121.223 -0.693 0.000 2.499 155 L HA 0.319 4.658 4.340 -0.000 0.000 0.273 155 L C 0.240 176.780 176.870 -0.551 0.000 1.195 155 L CA 0.969 55.179 54.840 -1.050 0.000 0.882 155 L CB -0.038 41.395 42.059 -1.043 0.000 1.133 155 L HN 0.822 nan 8.230 nan 0.000 0.483 156 Q N 3.776 123.303 119.800 -0.454 0.000 2.205 156 Q HA 0.432 4.772 4.340 -0.000 0.000 0.249 156 Q C -0.990 174.905 176.000 -0.174 0.000 0.948 156 Q CA -0.314 55.356 55.803 -0.222 0.000 0.895 156 Q CB 1.809 30.462 28.738 -0.141 0.000 1.249 156 Q HN 0.746 nan 8.270 nan 0.000 0.458 157 c N 0.805 119.351 118.600 -0.091 0.000 2.547 157 c HA 0.855 5.425 4.570 -0.000 0.000 0.313 157 c C -0.443 173.637 174.090 -0.016 0.000 1.191 157 c CA -0.551 55.749 56.329 -0.048 0.000 1.474 157 c CB 1.602 44.092 42.510 -0.034 0.000 2.081 157 c HN 0.618 nan 8.230 nan 0.000 0.476 158 V N 3.900 123.814 119.914 0.000 0.000 3.225 158 V HA 0.541 4.661 4.120 -0.000 0.000 0.293 158 V C -1.633 174.471 176.094 0.017 0.000 1.405 158 V CA -0.488 61.819 62.300 0.011 0.000 1.038 158 V CB 2.730 34.564 31.823 0.018 0.000 1.123 158 V HN 0.968 nan 8.190 nan 0.000 0.447 159 N N 1.457 120.167 118.700 0.017 0.000 2.362 159 N HA 0.812 5.552 4.740 -0.000 0.000 0.298 159 N C -1.096 174.425 175.510 0.018 0.000 1.048 159 N CA -0.304 52.755 53.050 0.015 0.000 0.858 159 N CB 2.075 40.571 38.487 0.014 0.000 1.218 159 N HN 0.763 nan 8.380 nan 0.000 0.488 160 V N -1.356 118.564 119.914 0.011 0.000 2.971 160 V HA 0.738 4.858 4.120 -0.000 0.000 0.309 160 V C -0.417 175.685 176.094 0.013 0.000 1.130 160 V CA -0.838 61.475 62.300 0.022 0.000 0.964 160 V CB 1.846 33.692 31.823 0.038 0.000 1.029 160 V HN 0.535 nan 8.190 nan 0.000 0.427 161 S N 1.462 117.178 115.700 0.027 0.000 2.608 161 S HA 0.702 5.171 4.470 -0.000 0.000 0.291 161 S C -0.093 174.538 174.600 0.051 0.000 1.146 161 S CA -0.634 57.583 58.200 0.027 0.000 1.043 161 S CB 1.784 64.998 63.200 0.022 0.000 1.037 161 S HN 0.834 nan 8.310 nan 0.000 0.520 162 V N 2.682 122.628 119.914 0.054 0.000 2.673 162 V HA 0.115 4.235 4.120 -0.000 0.000 0.303 162 V C 0.189 176.336 176.094 0.088 0.000 1.046 162 V CA -0.066 62.296 62.300 0.104 0.000 1.126 162 V CB 0.604 32.464 31.823 0.061 0.000 0.934 162 V HN 0.636 nan 8.190 nan 0.000 0.487 163 V N 4.388 124.373 119.914 0.118 0.000 2.713 163 V HA 0.399 4.519 4.120 -0.000 0.000 0.307 163 V C 0.491 176.628 176.094 0.071 0.000 1.052 163 V CA -0.503 61.846 62.300 0.082 0.000 0.967 163 V CB 2.085 33.961 31.823 0.088 0.000 1.019 163 V HN 1.061 nan 8.190 nan 0.000 0.459 164 S N 1.570 117.292 115.700 0.036 0.000 2.579 164 S HA 0.086 4.556 4.470 -0.000 0.000 0.275 164 S C 1.018 175.617 174.600 -0.002 0.000 1.345 164 S CA 0.173 58.382 58.200 0.015 0.000 1.031 164 S CB 0.712 63.911 63.200 -0.002 0.000 0.892 164 S HN 0.859 nan 8.310 nan 0.000 0.529 165 E N 0.958 121.149 120.200 -0.015 0.000 2.085 165 E HA -0.265 4.085 4.350 -0.000 0.000 0.194 165 E C 1.904 178.414 176.600 -0.150 0.000 0.994 165 E CA 1.615 57.972 56.400 -0.071 0.000 0.801 165 E CB -0.196 29.483 29.700 -0.036 0.000 0.743 165 E HN 0.911 nan 8.360 nan 0.000 0.453 166 E N -0.123 120.024 120.200 -0.089 0.000 2.023 166 E HA -0.212 4.138 4.350 -0.000 0.000 0.196 166 E C 2.130 178.676 176.600 -0.089 0.000 1.003 166 E CA 1.855 58.203 56.400 -0.088 0.000 0.809 166 E CB -0.041 29.631 29.700 -0.048 0.000 0.755 166 E HN 0.169 nan 8.360 nan 0.000 0.449 167 V N 0.865 120.748 119.914 -0.051 0.000 2.324 167 V HA -0.335 3.785 4.120 -0.000 0.000 0.250 167 V C 2.633 178.708 176.094 -0.031 0.000 1.060 167 V CA 1.781 64.062 62.300 -0.030 0.000 1.042 167 V CB -0.594 31.227 31.823 -0.004 0.000 0.650 167 V HN 0.631 nan 8.190 nan 0.000 0.450 168 c N 0.707 119.271 118.600 -0.060 0.000 2.440 168 c HA -0.101 4.469 4.570 -0.000 0.000 0.278 168 c C 3.299 177.273 174.090 -0.193 0.000 1.295 168 c CA 1.341 57.647 56.329 -0.038 0.000 1.738 168 c CB -1.026 41.458 42.510 -0.042 0.000 1.987 168 c HN 0.774 nan 8.230 nan 0.000 0.492 169 S N 0.177 115.569 115.700 -0.512 0.000 2.414 169 S HA -0.067 4.403 4.470 -0.000 0.000 0.227 169 S C 1.788 176.325 174.600 -0.104 0.000 1.022 169 S CA 1.030 58.874 58.200 -0.592 0.000 0.958 169 S CB -0.466 62.286 63.200 -0.747 0.000 0.797 169 S HN 0.734 nan 8.310 nan 0.000 0.493 170 K N 1.039 121.394 120.400 -0.075 0.000 2.076 170 K HA 0.246 4.566 4.320 -0.000 0.000 0.204 170 K C 2.066 178.668 176.600 0.002 0.000 1.051 170 K CA 0.830 57.107 56.287 -0.016 0.000 0.949 170 K CB -0.424 32.060 32.500 -0.026 0.000 0.726 170 K HN 0.264 nan 8.250 nan 0.000 0.443 171 L N -0.082 121.140 121.223 -0.002 0.000 2.187 171 L HA -0.192 4.148 4.340 -0.000 0.000 0.213 171 L C 1.144 177.938 176.870 -0.126 0.000 1.100 171 L CA 1.377 56.179 54.840 -0.063 0.000 0.765 171 L CB 0.017 42.041 42.059 -0.058 0.000 0.904 171 L HN 0.258 nan 8.230 nan 0.000 0.437 172 Y N -2.136 118.205 120.300 0.068 0.000 2.588 172 Y HA 0.145 4.695 4.550 -0.000 0.000 0.247 172 Y C 0.606 176.605 175.900 0.166 0.000 1.157 172 Y CA -1.100 57.085 58.100 0.142 0.000 1.215 172 Y CB 0.352 38.943 38.460 0.219 0.000 1.245 172 Y HN -0.005 nan 8.280 nan 0.000 0.534 173 D N 2.576 123.116 120.400 0.234 0.000 2.488 173 D HA -0.026 4.614 4.640 -0.000 0.000 0.238 173 D C -1.632 174.748 176.300 0.133 0.000 1.138 173 D CA -0.477 53.633 54.000 0.183 0.000 0.873 173 D CB 1.420 42.284 40.800 0.106 0.000 1.183 173 D HN 0.158 nan 8.370 nan 0.000 0.458 174 P HA 0.142 nan 4.420 nan 0.000 0.274 174 P C 1.386 178.769 177.300 0.138 0.000 1.352 174 P CA -0.070 63.104 63.100 0.124 0.000 0.947 174 P CB 0.392 32.135 31.700 0.072 0.000 1.437 175 L N -1.014 120.309 121.223 0.167 0.000 2.465 175 L HA 0.019 4.359 4.340 -0.000 0.000 0.224 175 L C 1.239 178.235 176.870 0.210 0.000 1.145 175 L CA 0.148 55.073 54.840 0.141 0.000 0.834 175 L CB -0.552 41.593 42.059 0.144 0.000 0.944 175 L HN 0.037 nan 8.230 nan 0.000 0.451 176 Y N 0.507 120.925 120.300 0.196 0.000 2.411 176 Y HA 0.183 4.733 4.550 -0.000 0.000 0.333 176 Y C 0.045 176.070 175.900 0.209 0.000 1.186 176 Y CA -0.265 57.951 58.100 0.193 0.000 1.381 176 Y CB 0.370 38.934 38.460 0.174 0.000 1.273 176 Y HN 0.042 nan 8.280 nan 0.000 0.546 177 H N 5.513 124.015 119.070 -0.945 0.000 2.928 177 H HA 0.396 4.952 4.556 -0.000 0.000 0.371 177 H C -2.471 172.347 175.328 -0.849 0.000 1.186 177 H CA -2.542 53.099 56.048 -0.678 0.000 1.134 177 H CB 2.516 32.111 29.762 -0.277 0.000 1.824 177 H HN 0.367 nan 8.280 nan 0.000 0.554 178 P HA -0.058 nan 4.420 nan 0.000 0.231 178 P C 0.218 177.271 177.300 -0.411 0.000 1.158 178 P CA 1.450 64.176 63.100 -0.623 0.000 0.763 178 P CB 0.200 31.573 31.700 -0.544 0.000 0.805 179 S N -1.739 113.769 115.700 -0.320 0.000 2.679 179 S HA 0.276 4.745 4.470 -0.000 0.000 0.233 179 S C 0.553 175.270 174.600 0.195 0.000 0.951 179 S CA -0.345 57.918 58.200 0.105 0.000 0.973 179 S CB -1.074 62.422 63.200 0.493 0.000 0.778 179 S HN 0.076 nan 8.310 nan 0.000 0.477 180 M N -0.402 119.235 119.600 0.060 0.000 2.622 180 M HA 0.864 5.343 4.480 -0.000 0.000 0.276 180 M C -1.474 174.973 176.300 0.245 0.000 1.265 180 M CA -1.252 54.109 55.300 0.102 0.000 0.850 180 M CB 1.620 34.212 32.600 -0.013 0.000 1.720 180 M HN 0.137 nan 8.290 nan 0.000 0.465 181 F N -1.441 118.574 119.950 0.109 0.000 2.693 181 F HA 0.822 5.349 4.527 -0.000 0.000 0.309 181 F C -1.865 174.006 175.800 0.119 0.000 1.129 181 F CA -1.100 56.989 58.000 0.149 0.000 0.948 181 F CB 0.956 40.024 39.000 0.113 0.000 1.315 181 F HN 0.750 nan 8.300 nan 0.000 0.447 182 c N 2.499 121.138 118.600 0.065 0.000 2.358 182 c HA 0.970 5.540 4.570 -0.000 0.000 0.342 182 c C 0.138 174.314 174.090 0.144 0.000 1.234 182 c CA 0.040 56.380 56.329 0.018 0.000 1.969 182 c CB 0.364 42.916 42.510 0.071 0.000 2.346 182 c HN 1.077 nan 8.230 nan 0.000 0.525 183 A N 2.552 125.469 122.820 0.162 0.000 2.488 183 A HA 0.890 5.210 4.320 -0.000 0.000 0.298 183 A C -0.023 177.654 177.584 0.155 0.000 1.044 183 A CA 0.492 52.622 52.037 0.155 0.000 0.693 183 A CB 0.863 19.886 19.000 0.038 0.000 1.272 183 A HN 2.391 nan 8.150 nan 0.000 0.402 184 G N 0.842 109.703 108.800 0.100 0.000 2.481 184 G HA2 0.485 4.445 3.960 -0.000 0.000 0.230 184 G HA3 0.485 4.445 3.960 -0.000 0.000 0.230 184 G C 1.319 176.264 174.900 0.076 0.000 1.210 184 G CA 1.149 46.301 45.100 0.087 0.000 0.936 184 G HN 2.964 nan 8.290 nan 0.000 0.583 185 G N -0.299 108.543 108.800 0.070 0.000 2.341 185 G HA2 0.289 4.249 3.960 -0.000 0.000 0.278 185 G HA3 0.289 4.249 3.960 -0.000 0.000 0.278 185 G C 0.856 175.780 174.900 0.041 0.000 1.111 185 G CA 1.373 46.508 45.100 0.057 0.000 0.982 185 G HN 2.891 nan 8.290 nan 0.000 0.502 186 D N -1.521 118.890 120.400 0.019 0.000 3.015 186 D HA -0.363 4.276 4.640 -0.000 0.000 0.211 186 D C 0.905 177.218 176.300 0.021 0.000 1.178 186 D CA 2.151 56.162 54.000 0.018 0.000 0.905 186 D CB -1.497 39.314 40.800 0.018 0.000 1.057 186 D HN 1.557 nan 8.370 nan 0.000 0.375 187 Q N -1.399 118.415 119.800 0.023 0.000 2.457 187 Q HA -0.263 4.077 4.340 -0.000 0.000 0.283 187 Q C -0.760 175.258 176.000 0.030 0.000 1.234 187 Q CA 1.477 57.296 55.803 0.026 0.000 0.877 187 Q CB -1.079 27.673 28.738 0.022 0.000 1.250 187 Q HN 0.595 nan 8.270 nan 0.000 0.481 188 K N 1.035 121.455 120.400 0.033 0.000 2.227 188 K HA 0.437 4.756 4.320 -0.000 0.000 0.280 188 K C -0.379 176.252 176.600 0.052 0.000 1.041 188 K CA -0.359 55.950 56.287 0.037 0.000 0.905 188 K CB 1.222 33.742 32.500 0.033 0.000 1.068 188 K HN 0.121 nan 8.250 nan 0.000 0.470 189 D N 0.426 120.860 120.400 0.056 0.000 2.725 189 D HA 0.172 4.812 4.640 -0.000 0.000 0.292 189 D C -0.911 175.433 176.300 0.074 0.000 1.288 189 D CA -0.425 53.620 54.000 0.075 0.000 0.784 189 D CB 1.222 42.058 40.800 0.060 0.000 1.308 189 D HN 0.332 nan 8.370 nan 0.000 0.429 190 S N -0.417 115.334 115.700 0.086 0.000 2.661 190 S HA 0.740 5.210 4.470 -0.000 0.000 0.265 190 S C -0.280 174.344 174.600 0.039 0.000 1.225 190 S CA -0.590 57.649 58.200 0.066 0.000 0.986 190 S CB 1.280 64.517 63.200 0.061 0.000 1.008 190 S HN 0.692 nan 8.310 nan 0.000 0.565 191 C N -0.064 119.262 119.300 0.044 0.000 3.284 191 C HA 0.421 4.881 4.460 -0.000 0.000 0.348 191 C C -1.356 173.676 174.990 0.069 0.000 1.448 191 C CA -1.007 58.041 59.018 0.050 0.000 1.223 191 C CB 0.537 28.308 27.740 0.052 0.000 1.588 191 C HN 0.992 nan 8.230 nan 0.000 0.451 192 N N 1.037 119.784 118.700 0.078 0.000 2.217 192 N HA 0.376 5.116 4.740 -0.000 0.000 0.268 192 N C 0.908 176.484 175.510 0.111 0.000 1.290 192 N CA 2.138 55.249 53.050 0.101 0.000 0.831 192 N CB 0.169 38.711 38.487 0.092 0.000 1.057 192 N HN 1.352 nan 8.380 nan 0.000 0.481 193 G N 1.359 110.240 108.800 0.135 0.000 2.195 193 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.224 193 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.224 193 G C 0.292 175.270 174.900 0.130 0.000 0.990 193 G CA -0.013 45.169 45.100 0.137 0.000 0.639 193 G HN 0.583 nan 8.290 nan 0.000 0.514 194 D N 0.885 121.354 120.400 0.115 0.000 2.398 194 D HA 0.267 4.907 4.640 -0.000 0.000 0.210 194 D C 1.093 177.447 176.300 0.090 0.000 1.094 194 D CA 0.344 54.405 54.000 0.102 0.000 0.839 194 D CB 0.471 41.321 40.800 0.083 0.000 0.963 194 D HN 0.295 nan 8.370 nan 0.000 0.506 195 S N -0.301 115.459 115.700 0.100 0.000 2.558 195 S HA 0.300 4.770 4.470 -0.000 0.000 0.291 195 S C 1.581 176.179 174.600 -0.003 0.000 1.306 195 S CA 0.870 59.115 58.200 0.075 0.000 1.056 195 S CB 0.880 64.152 63.200 0.120 0.000 0.836 195 S HN 0.486 nan 8.310 nan 0.000 0.504 196 G N 2.257 111.049 108.800 -0.014 0.000 2.212 196 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.266 196 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.266 196 G C 0.464 175.395 174.900 0.051 0.000 0.978 196 G CA 0.029 45.120 45.100 -0.015 0.000 0.632 196 G HN 1.136 nan 8.290 nan 0.000 0.537 197 G N 0.725 109.575 108.800 0.083 0.000 2.636 197 G HA2 0.530 4.490 3.960 -0.000 0.000 0.246 197 G HA3 0.530 4.490 3.960 -0.000 0.000 0.246 197 G C -1.677 173.310 174.900 0.145 0.000 1.216 197 G CA -0.070 45.100 45.100 0.116 0.000 0.854 197 G HN 0.374 nan 8.290 nan 0.000 0.572 198 P HA 0.298 nan 4.420 nan 0.000 0.282 198 P C -1.054 176.307 177.300 0.102 0.000 1.249 198 P CA -0.543 62.633 63.100 0.127 0.000 0.806 198 P CB 1.963 33.753 31.700 0.150 0.000 0.984 199 L N 4.288 125.542 121.223 0.052 0.000 2.377 199 L HA 0.390 4.730 4.340 -0.000 0.000 0.270 199 L C -0.797 176.050 176.870 -0.037 0.000 0.991 199 L CA -0.715 54.103 54.840 -0.037 0.000 0.851 199 L CB 0.573 42.523 42.059 -0.182 0.000 1.218 199 L HN 0.147 nan 8.230 nan 0.000 0.420 200 I N 3.697 124.241 120.570 -0.044 0.000 2.440 200 I HA 0.389 4.559 4.170 -0.000 0.000 0.294 200 I C -0.387 175.708 176.117 -0.037 0.000 0.995 200 I CA -0.515 60.741 61.300 -0.073 0.000 1.306 200 I CB 1.125 39.072 38.000 -0.089 0.000 1.407 200 I HN 0.582 nan 8.210 nan 0.000 0.501 201 c N 4.246 122.834 118.600 -0.019 0.000 2.571 201 c HA 0.325 4.895 4.570 -0.000 0.000 0.343 201 c C 0.349 174.464 174.090 0.042 0.000 1.082 201 c CA -0.919 55.403 56.329 -0.011 0.000 1.339 201 c CB -0.467 42.007 42.510 -0.059 0.000 1.893 201 c HN 1.004 nan 8.230 nan 0.000 0.445 202 N N 2.457 121.186 118.700 0.047 0.000 2.756 202 N HA -0.106 4.634 4.740 -0.000 0.000 0.248 202 N C 0.441 176.050 175.510 0.166 0.000 1.062 202 N CA 0.939 54.045 53.050 0.092 0.000 0.696 202 N CB -0.885 37.654 38.487 0.086 0.000 0.946 202 N HN 1.531 nan 8.380 nan 0.000 0.548 209 L N 2.541 123.726 121.223 -0.064 0.000 2.407 209 L HA 0.314 4.654 4.340 -0.000 0.000 0.282 209 L C 0.727 177.599 176.870 0.003 0.000 1.110 209 L CA 0.518 55.297 54.840 -0.102 0.000 0.863 209 L CB 0.918 42.913 42.059 -0.108 0.000 1.207 209 L HN 0.804 nan 8.230 nan 0.000 0.454 210 Q N 3.457 123.257 119.800 -0.001 0.000 2.324 210 Q HA 0.410 4.750 4.340 -0.000 0.000 0.207 210 Q C 0.460 176.532 176.000 0.120 0.000 0.928 210 Q CA 0.843 56.633 55.803 -0.022 0.000 0.890 210 Q CB 0.567 29.242 28.738 -0.105 0.000 1.001 210 Q HN 0.828 nan 8.270 nan 0.000 0.517 211 G N -1.194 107.739 108.800 0.222 0.000 2.645 211 G HA2 0.555 4.515 3.960 -0.000 0.000 0.292 211 G HA3 0.555 4.515 3.960 -0.000 0.000 0.292 211 G C -1.937 173.126 174.900 0.272 0.000 1.415 211 G CA -0.817 44.510 45.100 0.379 0.000 0.785 211 G HN 0.069 nan 8.290 nan 0.000 0.483 212 L N 0.218 121.616 121.223 0.291 0.000 2.362 212 L HA 0.498 4.838 4.340 -0.000 0.000 0.271 212 L C 0.094 177.108 176.870 0.239 0.000 1.002 212 L CA -1.209 53.766 54.840 0.224 0.000 0.818 212 L CB 2.366 44.504 42.059 0.131 0.000 1.298 212 L HN 0.286 nan 8.230 nan 0.000 0.420 213 V N 1.992 122.028 119.914 0.202 0.000 2.434 213 V HA -0.041 4.079 4.120 -0.000 0.000 0.281 213 V C 0.851 176.933 176.094 -0.021 0.000 1.005 213 V CA 0.746 63.039 62.300 -0.013 0.000 1.089 213 V CB 0.723 32.580 31.823 0.057 0.000 0.978 213 V HN 0.972 nan 8.190 nan 0.000 0.474 214 S N 4.658 120.282 115.700 -0.127 0.000 2.583 214 S HA 0.452 4.922 4.470 -0.000 0.000 0.203 214 S C 0.125 174.847 174.600 0.204 0.000 0.952 214 S CA 0.435 58.705 58.200 0.118 0.000 0.887 214 S CB 0.319 63.553 63.200 0.057 0.000 0.857 214 S HN 0.745 nan 8.310 nan 0.000 0.611 215 F N -1.604 118.250 119.950 -0.160 0.000 2.985 215 F HA 0.792 5.319 4.527 -0.000 0.000 0.322 215 F C -0.439 175.266 175.800 -0.158 0.000 1.187 215 F CA -0.316 57.604 58.000 -0.133 0.000 0.910 215 F CB 0.978 39.904 39.000 -0.122 0.000 1.411 215 F HN 0.428 nan 8.300 nan 0.000 0.492 216 G N 0.756 109.669 108.800 0.188 0.000 2.387 216 G HA2 0.397 4.357 3.960 -0.000 0.000 0.294 216 G HA3 0.397 4.357 3.960 -0.000 0.000 0.294 216 G C -2.196 172.866 174.900 0.270 0.000 1.509 216 G CA -1.327 43.859 45.100 0.145 0.000 0.806 216 G HN 0.764 nan 8.290 nan 0.000 0.546 217 K N -0.468 120.093 120.400 0.269 0.000 2.336 217 K HA 0.537 4.857 4.320 -0.000 0.000 0.262 217 K C 0.357 177.014 176.600 0.094 0.000 0.992 217 K CA 0.538 56.917 56.287 0.154 0.000 0.927 217 K CB 0.967 33.513 32.500 0.077 0.000 0.956 217 K HN 0.803 nan 8.250 nan 0.000 0.495 218 A N 2.460 125.320 122.820 0.067 0.000 2.380 218 A HA 0.530 4.850 4.320 -0.000 0.000 0.315 218 A C -2.081 175.523 177.584 0.034 0.000 1.101 218 A CA -1.427 50.640 52.037 0.050 0.000 0.771 218 A CB 0.686 19.715 19.000 0.047 0.000 1.287 218 A HN 0.607 nan 8.150 nan 0.000 0.436 219 P HA 0.137 nan 4.420 nan 0.000 0.323 219 P C 1.031 178.353 177.300 0.037 0.000 1.435 219 P CA 0.863 63.983 63.100 0.033 0.000 0.853 219 P CB -0.299 31.417 31.700 0.027 0.000 2.066 220 G N -0.389 108.433 108.800 0.036 0.000 2.468 220 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.311 220 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.311 220 G C 0.179 175.096 174.900 0.029 0.000 0.942 220 G CA 0.546 45.667 45.100 0.034 0.000 0.893 220 G HN 0.603 nan 8.290 nan 0.000 0.513 221 Q N -1.031 118.786 119.800 0.028 0.000 2.259 221 Q HA 0.477 4.817 4.340 -0.000 0.000 0.249 221 Q C 0.533 176.545 176.000 0.020 0.000 0.914 221 Q CA -0.863 54.953 55.803 0.021 0.000 0.904 221 Q CB 2.013 30.761 28.738 0.016 0.000 1.213 221 Q HN 0.113 nan 8.270 nan 0.000 0.428 222 V N 1.899 121.822 119.914 0.015 0.000 2.585 222 V HA 0.130 4.250 4.120 -0.000 0.000 0.296 222 V C 1.294 177.394 176.094 0.010 0.000 1.035 222 V CA 1.610 63.918 62.300 0.014 0.000 1.084 222 V CB 0.484 32.313 31.823 0.010 0.000 0.953 222 V HN 1.143 nan 8.190 nan 0.000 0.483 223 G N 3.907 112.715 108.800 0.014 0.000 2.162 223 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.260 223 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.260 223 G C 0.017 174.919 174.900 0.003 0.000 0.976 223 G CA 0.087 45.192 45.100 0.007 0.000 0.655 223 G HN 1.049 nan 8.290 nan 0.000 0.533 224 V N 1.991 121.914 119.914 0.016 0.000 2.320 224 V HA 0.417 4.537 4.120 -0.000 0.000 0.268 224 V C -1.506 174.635 176.094 0.079 0.000 1.021 224 V CA -1.386 60.925 62.300 0.019 0.000 0.813 224 V CB 1.518 33.342 31.823 0.002 0.000 1.054 224 V HN 0.233 nan 8.190 nan 0.000 0.444 225 P HA 0.266 nan 4.420 nan 0.000 0.272 225 P C 0.341 177.715 177.300 0.123 0.000 1.240 225 P CA 0.285 63.462 63.100 0.128 0.000 0.791 225 P CB 1.233 33.015 31.700 0.137 0.000 0.978 226 G N -0.361 108.452 108.800 0.022 0.000 2.477 226 G HA2 0.498 4.458 3.960 -0.000 0.000 0.304 226 G HA3 0.498 4.458 3.960 -0.000 0.000 0.304 226 G C -0.779 173.846 174.900 -0.457 0.000 1.175 226 G CA -0.582 44.399 45.100 -0.198 0.000 0.907 226 G HN 0.343 nan 8.290 nan 0.000 0.509 227 V N 0.355 119.744 119.914 -0.875 0.000 2.532 227 V HA 0.519 4.639 4.120 -0.000 0.000 0.295 227 V C -0.978 174.471 176.094 -1.075 0.000 1.041 227 V CA -0.499 61.170 62.300 -1.051 0.000 0.926 227 V CB 0.977 31.756 31.823 -1.740 0.000 0.992 227 V HN 0.613 nan 8.190 nan 0.000 0.457 228 Y N 0.228 120.104 120.300 -0.707 0.000 2.524 228 Y HA 0.431 4.980 4.550 -0.000 0.000 0.347 228 Y C 0.643 176.333 175.900 -0.349 0.000 1.005 228 Y CA -0.852 56.914 58.100 -0.557 0.000 1.025 228 Y CB 1.959 39.914 38.460 -0.842 0.000 1.275 228 Y HN 0.559 nan 8.280 nan 0.000 0.460 229 T N 1.850 116.455 114.554 0.086 0.000 2.853 229 T HA -0.036 4.314 4.350 -0.000 0.000 0.298 229 T C 0.292 175.262 174.700 0.450 0.000 0.978 229 T CA -0.137 62.092 62.100 0.215 0.000 1.152 229 T CB -0.097 68.864 68.868 0.154 0.000 0.914 229 T HN 0.396 nan 8.240 nan 0.000 0.539 230 N N 3.444 122.455 118.700 0.519 0.000 2.895 230 N HA 0.117 4.857 4.740 -0.000 0.000 0.277 230 N C 1.208 176.933 175.510 0.359 0.000 1.185 230 N CA -0.318 53.045 53.050 0.521 0.000 1.106 230 N CB -0.545 38.166 38.487 0.373 0.000 1.422 230 N HN 0.555 nan 8.380 nan 0.000 0.521 231 L N 0.318 121.758 121.223 0.362 0.000 2.189 231 L HA -0.261 4.079 4.340 -0.000 0.000 0.214 231 L C 2.178 179.156 176.870 0.181 0.000 1.097 231 L CA 0.874 55.919 54.840 0.342 0.000 0.764 231 L CB -0.800 41.402 42.059 0.238 0.000 0.900 231 L HN 0.602 nan 8.230 nan 0.000 0.436 232 c N -1.784 116.833 118.600 0.029 0.000 2.485 232 c HA 0.015 4.585 4.570 -0.000 0.000 0.283 232 c C 2.117 176.144 174.090 -0.104 0.000 1.478 232 c CA -0.276 56.023 56.329 -0.050 0.000 1.741 232 c CB -0.980 41.459 42.510 -0.118 0.000 1.675 232 c HN 0.338 nan 8.230 nan 0.000 0.573 233 K N 0.027 120.313 120.400 -0.191 0.000 2.354 233 K HA 0.228 4.548 4.320 -0.000 0.000 0.194 233 K C 0.204 176.422 176.600 -0.636 0.000 1.038 233 K CA 0.494 56.486 56.287 -0.492 0.000 1.052 233 K CB -0.027 32.008 32.500 -0.775 0.000 0.861 233 K HN 0.625 nan 8.250 nan 0.000 0.535 234 F N 0.949 120.948 119.950 0.081 0.000 2.735 234 F HA 0.082 4.609 4.527 0.000 0.000 0.304 234 F C 1.784 177.707 175.800 0.205 0.000 1.119 234 F CA -0.234 57.868 58.000 0.170 0.000 1.280 234 F CB -0.139 38.972 39.000 0.185 0.000 0.994 234 F HN -0.115 nan 8.300 nan 0.000 0.520 235 T N -2.185 112.497 114.554 0.214 0.000 2.622 235 T HA -0.290 4.060 4.350 -0.000 0.000 0.266 235 T C 1.858 176.646 174.700 0.148 0.000 1.047 235 T CA 1.824 64.016 62.100 0.152 0.000 1.159 235 T CB -0.484 68.427 68.868 0.070 0.000 0.863 235 T HN 0.424 nan 8.240 nan 0.000 0.422 236 E N -0.088 120.191 120.200 0.132 0.000 2.086 236 E HA -0.234 4.116 4.350 -0.000 0.000 0.200 236 E C 1.937 178.633 176.600 0.161 0.000 1.012 236 E CA 1.654 58.123 56.400 0.115 0.000 0.812 236 E CB -0.440 29.323 29.700 0.104 0.000 0.743 236 E HN 0.737 nan 8.360 nan 0.000 0.453 237 W N 1.110 122.465 121.300 0.092 0.000 2.355 237 W HA -0.136 4.524 4.660 -0.000 0.000 0.309 237 W C 1.930 178.454 176.519 0.008 0.000 1.206 237 W CA 1.861 59.252 57.345 0.077 0.000 1.284 237 W CB -0.331 29.251 29.460 0.204 0.000 1.145 237 W HN 0.067 nan 8.180 nan 0.000 0.502 238 I N 0.463 121.161 120.570 0.213 0.000 2.248 238 I HA -0.307 3.863 4.170 -0.000 0.000 0.248 238 I C 2.256 178.173 176.117 -0.333 0.000 1.107 238 I CA 1.780 63.005 61.300 -0.126 0.000 1.373 238 I CB -0.675 37.373 38.000 0.080 0.000 1.055 238 I HN 0.035 nan 8.210 nan 0.000 0.418 239 E N 1.425 121.518 120.200 -0.178 0.000 2.008 239 E HA -0.228 4.122 4.350 -0.000 0.000 0.191 239 E C 2.088 178.534 176.600 -0.256 0.000 0.986 239 E CA 1.347 57.637 56.400 -0.184 0.000 0.807 239 E CB -0.170 29.485 29.700 -0.075 0.000 0.766 239 E HN 0.184 nan 8.360 nan 0.000 0.450 240 K N -0.736 119.535 120.400 -0.216 0.000 2.293 240 K HA -0.169 4.151 4.320 -0.000 0.000 0.204 240 K C 1.667 178.068 176.600 -0.331 0.000 1.045 240 K CA 1.755 57.915 56.287 -0.212 0.000 0.933 240 K CB -0.107 32.309 32.500 -0.141 0.000 0.736 240 K HN 0.128 nan 8.250 nan 0.000 0.463 241 T N -0.431 113.787 114.554 -0.560 0.000 2.837 241 T HA -0.033 4.317 4.350 -0.000 0.000 0.248 241 T C 1.735 176.008 174.700 -0.711 0.000 1.033 241 T CA 0.941 62.626 62.100 -0.693 0.000 1.150 241 T CB -0.069 68.102 68.868 -1.162 0.000 0.865 241 T HN -0.043 nan 8.240 nan 0.000 0.425 242 V N 1.569 120.908 119.914 -0.958 0.000 2.332 242 V HA -0.193 3.927 4.120 -0.000 0.000 0.248 242 V C 2.449 178.283 176.094 -0.434 0.000 1.055 242 V CA 1.800 63.343 62.300 -1.260 0.000 1.038 242 V CB -0.506 30.644 31.823 -1.121 0.000 0.651 242 V HN 0.343 nan 8.190 nan 0.000 0.450 243 Q N 0.091 119.723 119.800 -0.280 0.000 1.669 243 Q HA 0.252 4.592 4.340 -0.000 0.000 0.410 243 Q C 1.276 177.254 176.000 -0.037 0.000 0.936 243 Q CA 1.241 56.990 55.803 -0.091 0.000 0.895 243 Q CB -0.805 27.887 28.738 -0.075 0.000 0.941 243 Q HN 0.575 nan 8.270 nan 0.000 0.409 244 A N 0.000 122.786 122.820 -0.057 0.000 2.254 244 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 244 A CA 0.000 52.020 52.037 -0.029 0.000 0.836 244 A CB 0.000 18.975 19.000 -0.041 0.000 0.831 244 A HN 0.000 nan 8.150 nan 0.000 0.486