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 3f12_1_B DATA FIRST_RESID 2 DATA SEQUENCE VQLVESGGGV VQPGRSLRLS cAASGFTFSS YGMHWVRQAP GKGLEWVAVI DATA SEQUENCE SYDGSNKYYA DSVKGRFTIS RDNSKNTLYL QMNSLRAEDT AVYYcAKDGX DATA SEQUENCE XXXXXXXSGL LDYWGQGTLV TVSXXXFKGP SVFPLAXXXX XXXXXTAALG DATA SEQUENCE cLVKDYFPEP VTVSWNSGAL TSGVHTFPAV LQSSGLYSLS SVVTVPSSXX DATA SEQUENCE XXQTYIcNVN HKPSNTKVDK KVE 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 175.959 176.094 -0.225 0.000 1.182 2 V CA 0.000 62.064 62.300 -0.393 0.000 1.235 2 V CB 0.000 31.224 31.823 -0.998 0.000 1.184 3 Q N 1.762 121.483 119.800 -0.131 0.000 2.961 3 Q HA 0.500 4.842 4.340 0.003 0.000 0.223 3 Q C -1.772 174.235 176.000 0.011 0.000 0.859 3 Q CA -0.316 55.464 55.803 -0.038 0.000 0.771 3 Q CB 2.041 30.780 28.738 0.002 0.000 1.389 3 Q HN 0.767 nan 8.270 nan 0.000 0.460 4 L N 2.888 124.112 121.223 0.003 0.000 2.261 4 L HA 0.482 4.824 4.340 0.003 0.000 0.289 4 L C -0.507 176.400 176.870 0.063 0.000 1.059 4 L CA -0.495 54.369 54.840 0.039 0.000 0.816 4 L CB 1.130 43.203 42.059 0.022 0.000 1.191 4 L HN 0.195 nan 8.230 nan 0.000 0.431 5 V N 3.495 123.439 119.914 0.051 0.000 2.577 5 V HA 0.282 4.404 4.120 0.003 0.000 0.303 5 V C -0.320 175.825 176.094 0.085 0.000 1.042 5 V CA -0.744 61.603 62.300 0.077 0.000 0.872 5 V CB 2.303 34.162 31.823 0.059 0.000 0.998 5 V HN 0.667 nan 8.190 nan 0.000 0.423 6 E N 2.620 122.907 120.200 0.145 0.000 2.280 6 E HA 0.795 5.147 4.350 0.003 0.000 0.264 6 E C -0.185 176.495 176.600 0.132 0.000 1.064 6 E CA -0.410 56.100 56.400 0.183 0.000 0.900 6 E CB 1.459 31.345 29.700 0.310 0.000 1.123 6 E HN 0.796 nan 8.360 nan 0.000 0.418 7 S N -1.109 114.665 115.700 0.124 0.000 2.656 7 S HA 0.763 5.235 4.470 0.003 0.000 0.273 7 S C 0.553 175.191 174.600 0.062 0.000 1.168 7 S CA -0.435 57.812 58.200 0.078 0.000 0.817 7 S CB 1.543 64.773 63.200 0.051 0.000 1.146 7 S HN 0.959 nan 8.310 nan 0.000 0.475 8 G N -0.192 108.630 108.800 0.037 0.000 2.391 8 G HA2 0.055 4.017 3.960 0.003 0.000 0.204 8 G HA3 0.055 4.017 3.960 0.003 0.000 0.204 8 G C 0.714 175.612 174.900 -0.003 0.000 1.012 8 G CA 0.164 45.267 45.100 0.006 0.000 0.651 8 G HN 1.669 nan 8.290 nan 0.000 0.494 9 G N 0.340 109.152 108.800 0.020 0.000 2.690 9 G HA2 0.638 4.600 3.960 0.003 0.000 0.239 9 G HA3 0.638 4.600 3.960 0.003 0.000 0.239 9 G C 0.670 175.600 174.900 0.050 0.000 1.233 9 G CA 1.390 46.513 45.100 0.038 0.000 0.847 9 G HN 1.842 nan 8.290 nan 0.000 0.588 10 G N -1.785 107.057 108.800 0.069 0.000 2.344 10 G HA2 0.458 4.420 3.960 0.003 0.000 0.282 10 G HA3 0.458 4.420 3.960 0.003 0.000 0.282 10 G C -1.435 173.538 174.900 0.122 0.000 1.281 10 G CA -0.086 45.069 45.100 0.091 0.000 0.877 10 G HN 1.121 nan 8.290 nan 0.000 0.494 11 V N -0.284 119.726 119.914 0.160 0.000 2.532 11 V HA 0.803 4.925 4.120 0.003 0.000 0.295 11 V C -0.013 176.163 176.094 0.136 0.000 1.041 11 V CA -0.597 61.824 62.300 0.201 0.000 0.926 11 V CB 1.157 33.181 31.823 0.334 0.000 0.992 11 V HN 1.038 nan 8.190 nan 0.000 0.457 12 V N 3.992 123.973 119.914 0.112 0.000 3.178 12 V HA 0.542 4.664 4.120 0.003 0.000 0.302 12 V C -1.154 174.969 176.094 0.048 0.000 1.262 12 V CA -0.537 61.800 62.300 0.061 0.000 1.030 12 V CB 2.703 34.545 31.823 0.031 0.000 1.074 12 V HN 1.069 nan 8.190 nan 0.000 0.438 13 Q N 3.964 123.776 119.800 0.020 0.000 2.297 13 Q HA 0.634 4.976 4.340 0.003 0.000 0.269 13 Q C -2.758 173.241 176.000 -0.001 0.000 1.051 13 Q CA -2.257 53.545 55.803 -0.000 0.000 0.869 13 Q CB 1.043 29.771 28.738 -0.017 0.000 1.346 13 Q HN 0.444 nan 8.270 nan 0.000 0.457 14 P HA -0.038 nan 4.420 nan 0.000 0.260 14 P C 0.381 177.677 177.300 -0.007 0.000 1.185 14 P CA 1.689 64.787 63.100 -0.003 0.000 0.763 14 P CB 0.364 32.058 31.700 -0.010 0.000 0.776 15 G N 3.001 111.798 108.800 -0.005 0.000 2.905 15 G HA2 -0.185 3.777 3.960 0.003 0.000 0.199 15 G HA3 -0.185 3.777 3.960 0.003 0.000 0.199 15 G C 0.471 175.362 174.900 -0.016 0.000 1.370 15 G CA -0.548 44.545 45.100 -0.011 0.000 0.966 15 G HN 0.514 nan 8.290 nan 0.000 0.522 16 R N 1.270 121.760 120.500 -0.017 0.000 3.127 16 R HA 0.465 4.807 4.340 0.003 0.000 0.290 16 R C 0.856 177.132 176.300 -0.040 0.000 1.089 16 R CA 1.103 57.188 56.100 -0.025 0.000 1.188 16 R CB 0.085 30.375 30.300 -0.017 0.000 1.175 16 R HN 0.835 nan 8.270 nan 0.000 0.550 17 S N -1.128 114.539 115.700 -0.056 0.000 2.685 17 S HA 0.732 5.204 4.470 0.003 0.000 0.282 17 S C -0.863 173.675 174.600 -0.104 0.000 1.159 17 S CA -0.978 57.165 58.200 -0.095 0.000 0.833 17 S CB 1.640 64.778 63.200 -0.103 0.000 1.151 17 S HN 0.423 nan 8.310 nan 0.000 0.485 18 L N -0.087 121.040 121.223 -0.160 0.000 2.510 18 L HA 0.730 5.072 4.340 0.003 0.000 0.252 18 L C -1.006 175.747 176.870 -0.194 0.000 1.091 18 L CA -0.854 53.893 54.840 -0.155 0.000 0.888 18 L CB 2.368 44.326 42.059 -0.168 0.000 1.507 18 L HN 0.907 nan 8.230 nan 0.000 0.407 19 R N 0.903 121.311 120.500 -0.153 0.000 2.535 19 R HA 0.511 4.853 4.340 0.003 0.000 0.274 19 R C -1.661 174.590 176.300 -0.082 0.000 1.090 19 R CA -0.508 55.521 56.100 -0.119 0.000 0.930 19 R CB 1.777 32.057 30.300 -0.034 0.000 1.223 19 R HN 0.400 nan 8.270 nan 0.000 0.441 20 L N 1.211 122.372 121.223 -0.103 0.000 2.674 20 L HA 0.607 4.949 4.340 0.003 0.000 0.182 20 L C -0.308 176.617 176.870 0.093 0.000 1.867 20 L CA 0.185 54.994 54.840 -0.051 0.000 2.994 20 L CB 0.022 41.936 42.059 -0.241 0.000 2.945 20 L HN 0.938 nan 8.230 nan 0.000 0.729 21 S N -1.965 113.845 115.700 0.183 0.000 3.002 21 S HA 0.009 4.481 4.470 0.003 0.000 0.258 21 S C -1.190 173.481 174.600 0.117 0.000 0.646 21 S CA -1.213 57.006 58.200 0.032 0.000 0.732 21 S CB -0.947 62.133 63.200 -0.200 0.000 0.923 21 S HN 0.706 nan 8.310 nan 0.000 0.605 22 c N 4.081 122.690 118.600 0.016 0.000 2.362 22 c HA 0.831 5.403 4.570 0.003 0.000 0.309 22 c C 0.882 174.873 174.090 -0.165 0.000 1.110 22 c CA 0.594 56.906 56.329 -0.029 0.000 1.485 22 c CB -0.921 41.504 42.510 -0.142 0.000 1.949 22 c HN 1.588 nan 8.230 nan 0.000 0.419 23 A N 4.382 127.114 122.820 -0.147 0.000 2.371 23 A HA 0.751 5.073 4.320 0.003 0.000 0.257 23 A C 0.323 177.805 177.584 -0.170 0.000 1.089 23 A CA 0.226 52.133 52.037 -0.215 0.000 0.794 23 A CB 0.485 19.403 19.000 -0.138 0.000 1.029 23 A HN 1.625 nan 8.150 nan 0.000 0.488 24 A N 1.595 124.259 122.820 -0.261 0.000 2.355 24 A HA 0.855 5.177 4.320 0.003 0.000 0.324 24 A C 0.237 177.819 177.584 -0.003 0.000 1.117 24 A CA 0.127 52.135 52.037 -0.048 0.000 0.785 24 A CB 1.078 20.072 19.000 -0.010 0.000 1.254 24 A HN 1.738 nan 8.150 nan 0.000 0.453 25 S N -0.577 115.213 115.700 0.149 0.000 2.819 25 S HA 0.750 5.222 4.470 0.003 0.000 0.299 25 S C 0.847 175.592 174.600 0.241 0.000 1.192 25 S CA -0.057 58.211 58.200 0.113 0.000 0.847 25 S CB 0.684 63.913 63.200 0.048 0.000 1.224 25 S HN 2.514 nan 8.310 nan 0.000 0.537 26 G N 0.159 109.041 108.800 0.137 0.000 2.216 26 G HA2 -0.208 3.754 3.960 0.003 0.000 0.269 26 G HA3 -0.208 3.754 3.960 0.003 0.000 0.269 26 G C -0.054 174.998 174.900 0.254 0.000 0.981 26 G CA 1.630 46.799 45.100 0.114 0.000 0.658 26 G HN 1.843 nan 8.290 nan 0.000 0.539 27 F N -3.267 116.666 119.950 -0.028 0.000 2.926 27 F HA 0.666 5.194 4.527 0.003 0.000 0.321 27 F C -0.349 175.508 175.800 0.095 0.000 1.168 27 F CA -0.990 57.019 58.000 0.015 0.000 0.890 27 F CB 0.847 39.816 39.000 -0.050 0.000 1.357 27 F HN 0.349 nan 8.300 nan 0.000 0.468 28 T N 2.235 116.775 114.554 -0.024 0.000 3.364 28 T HA 0.177 4.529 4.350 0.003 0.000 0.323 28 T C 0.677 175.169 174.700 -0.346 0.000 1.323 28 T CA -0.258 61.768 62.100 -0.124 0.000 1.073 28 T CB -1.229 67.672 68.868 0.057 0.000 1.150 28 T HN 0.571 nan 8.240 nan 0.000 0.727 29 F N 4.041 123.421 119.950 -0.949 0.000 2.323 29 F HA -0.148 4.381 4.527 0.003 0.000 0.301 29 F C 2.250 177.923 175.800 -0.212 0.000 1.060 29 F CA 1.835 59.310 58.000 -0.874 0.000 1.398 29 F CB -0.082 38.549 39.000 -0.616 0.000 1.075 29 F HN 0.679 nan 8.300 nan 0.000 0.540 30 S N -1.811 113.798 115.700 -0.152 0.000 2.425 30 S HA -0.066 4.406 4.470 0.003 0.000 0.225 30 S C 1.778 176.338 174.600 -0.065 0.000 1.024 30 S CA 0.740 58.873 58.200 -0.112 0.000 0.951 30 S CB -0.677 62.511 63.200 -0.021 0.000 0.796 30 S HN 0.244 nan 8.310 nan 0.000 0.498 31 S N 0.732 116.396 115.700 -0.060 0.000 2.720 31 S HA 0.296 4.768 4.470 0.003 0.000 0.222 31 S C -0.694 173.657 174.600 -0.415 0.000 0.958 31 S CA -0.160 57.919 58.200 -0.203 0.000 0.943 31 S CB -0.519 62.503 63.200 -0.297 0.000 0.779 31 S HN 0.635 nan 8.310 nan 0.000 0.526 32 Y N -0.055 120.213 120.300 -0.053 0.000 2.581 32 Y HA 0.611 5.163 4.550 0.003 0.000 0.345 32 Y C 0.595 176.424 175.900 -0.119 0.000 1.036 32 Y CA -1.275 56.803 58.100 -0.037 0.000 1.042 32 Y CB 1.140 39.652 38.460 0.087 0.000 1.289 32 Y HN 0.028 nan 8.280 nan 0.000 0.471 33 G N 1.774 110.626 108.800 0.087 0.000 2.356 33 G HA2 0.511 4.473 3.960 0.003 0.000 0.298 33 G HA3 0.511 4.473 3.960 0.003 0.000 0.298 33 G C -0.769 174.083 174.900 -0.080 0.000 1.145 33 G CA -0.425 44.658 45.100 -0.028 0.000 0.850 33 G HN 0.300 nan 8.290 nan 0.000 0.487 34 M N 1.277 120.793 119.600 -0.141 0.000 2.368 34 M HA 0.493 4.975 4.480 0.003 0.000 0.311 34 M C 0.103 176.254 176.300 -0.248 0.000 1.168 34 M CA -0.780 54.438 55.300 -0.136 0.000 1.044 34 M CB 1.267 33.825 32.600 -0.069 0.000 1.506 34 M HN 0.539 nan 8.290 nan 0.000 0.475 35 H N -0.675 118.290 119.070 -0.175 0.000 2.949 35 H HA 0.449 5.007 4.556 0.003 0.000 0.356 35 H C -1.661 173.508 175.328 -0.263 0.000 1.212 35 H CA -0.441 55.561 56.048 -0.076 0.000 1.136 35 H CB 1.539 31.266 29.762 -0.059 0.000 1.869 35 H HN 0.726 nan 8.280 nan 0.000 0.556 36 W N 1.360 122.895 121.300 0.391 0.000 2.968 36 W HA 0.467 5.129 4.660 0.004 0.000 0.337 36 W C -1.101 175.595 176.519 0.295 0.000 1.060 36 W CA -0.528 56.994 57.345 0.295 0.000 1.240 36 W CB 1.651 31.263 29.460 0.254 0.000 1.370 36 W HN 0.171 nan 8.180 nan 0.000 0.459 37 V N 2.997 123.279 119.914 0.614 0.000 2.914 37 V HA 0.734 4.856 4.120 0.003 0.000 0.314 37 V C -0.381 176.019 176.094 0.510 0.000 1.084 37 V CA -1.464 61.157 62.300 0.534 0.000 0.963 37 V CB 1.961 34.118 31.823 0.556 0.000 1.025 37 V HN 0.571 nan 8.190 nan 0.000 0.432 38 R N 1.486 122.166 120.500 0.301 0.000 2.698 38 R HA 0.652 4.994 4.340 0.003 0.000 0.275 38 R C -1.400 174.920 176.300 0.034 0.000 1.001 38 R CA -0.847 55.233 56.100 -0.033 0.000 0.896 38 R CB 2.287 32.293 30.300 -0.490 0.000 1.218 38 R HN 0.655 nan 8.270 nan 0.000 0.462 39 Q N 1.736 121.508 119.800 -0.046 0.000 2.456 39 Q HA 0.336 4.678 4.340 0.003 0.000 0.252 39 Q C -0.802 175.172 176.000 -0.044 0.000 1.042 39 Q CA -0.618 55.206 55.803 0.036 0.000 0.766 39 Q CB 2.062 30.892 28.738 0.153 0.000 1.196 39 Q HN 0.753 nan 8.270 nan 0.000 0.504 40 A N 4.797 127.602 122.820 -0.025 0.000 2.476 40 A HA 0.266 4.588 4.320 0.003 0.000 0.275 40 A C -2.129 175.466 177.584 0.018 0.000 1.133 40 A CA -0.978 51.052 52.037 -0.011 0.000 0.797 40 A CB -0.368 18.638 19.000 0.010 0.000 1.081 40 A HN 0.448 nan 8.150 nan 0.000 0.510 41 P HA -0.081 nan 4.420 nan 0.000 0.251 41 P C 1.254 178.582 177.300 0.046 0.000 1.116 41 P CA 2.397 65.519 63.100 0.037 0.000 0.776 41 P CB -0.051 31.682 31.700 0.055 0.000 0.701 42 G N 2.484 111.308 108.800 0.041 0.000 2.399 42 G HA2 -0.225 3.737 3.960 0.003 0.000 0.216 42 G HA3 -0.225 3.737 3.960 0.003 0.000 0.216 42 G C 0.562 175.484 174.900 0.038 0.000 1.096 42 G CA -0.117 45.009 45.100 0.042 0.000 0.650 42 G HN 0.476 nan 8.290 nan 0.000 0.512 43 K N 1.187 121.610 120.400 0.038 0.000 2.829 43 K HA 0.594 4.916 4.320 0.003 0.000 0.302 43 K C 1.412 178.036 176.600 0.040 0.000 1.028 43 K CA 0.376 56.685 56.287 0.037 0.000 1.054 43 K CB -0.403 32.120 32.500 0.038 0.000 1.279 43 K HN 0.500 nan 8.250 nan 0.000 0.485 44 G N -0.202 108.625 108.800 0.044 0.000 3.194 44 G HA2 0.452 4.413 3.960 0.003 0.000 0.160 44 G HA3 0.452 4.413 3.960 0.003 0.000 0.160 44 G C -0.729 174.217 174.900 0.077 0.000 1.267 44 G CA -0.596 44.533 45.100 0.048 0.000 0.962 44 G HN 0.247 nan 8.290 nan 0.000 0.612 45 L N 0.765 122.040 121.223 0.087 0.000 2.289 45 L HA 0.510 4.852 4.340 0.003 0.000 0.285 45 L C -0.404 176.569 176.870 0.172 0.000 1.049 45 L CA -0.288 54.641 54.840 0.148 0.000 0.804 45 L CB 1.685 43.830 42.059 0.144 0.000 1.195 45 L HN 0.514 nan 8.230 nan 0.000 0.428 46 E N 3.542 123.869 120.200 0.210 0.000 2.265 46 E HA 0.110 4.462 4.350 0.003 0.000 0.262 46 E C -1.583 175.192 176.600 0.291 0.000 0.889 46 E CA -0.769 55.758 56.400 0.213 0.000 0.789 46 E CB 1.353 31.127 29.700 0.124 0.000 1.221 46 E HN 0.491 nan 8.360 nan 0.000 0.414 47 W N 5.754 127.148 121.300 0.157 0.000 2.190 47 W HA 0.226 4.888 4.660 0.004 0.000 0.330 47 W C -0.392 176.244 176.519 0.195 0.000 1.299 47 W CA -0.063 57.393 57.345 0.185 0.000 1.215 47 W CB 1.009 30.553 29.460 0.140 0.000 1.147 47 W HN 0.341 nan 8.180 nan 0.000 0.563 48 V N 4.561 124.107 119.914 -0.613 0.000 3.212 48 V HA 0.492 4.614 4.120 0.003 0.000 0.244 48 V C 0.784 176.277 176.094 -1.003 0.000 1.151 48 V CA 0.788 62.697 62.300 -0.651 0.000 1.119 48 V CB -0.748 31.047 31.823 -0.046 0.000 0.838 48 V HN 0.836 nan 8.190 nan 0.000 0.470 49 A N -1.003 121.234 122.820 -0.972 0.000 2.522 49 A HA 0.702 5.024 4.320 0.003 0.000 0.291 49 A C -1.852 176.011 177.584 0.466 0.000 1.039 49 A CA -0.015 51.847 52.037 -0.291 0.000 0.643 49 A CB 1.435 20.393 19.000 -0.071 0.000 1.310 49 A HN 0.201 nan 8.150 nan 0.000 0.436 50 V N 0.035 120.145 119.914 0.326 0.000 3.130 50 V HA 0.935 5.057 4.120 0.003 0.000 0.310 50 V C -1.580 174.511 176.094 -0.006 0.000 1.158 50 V CA -0.348 62.036 62.300 0.139 0.000 1.029 50 V CB 1.977 33.845 31.823 0.075 0.000 1.057 50 V HN 1.681 nan 8.190 nan 0.000 0.436 51 I N 2.560 123.098 120.570 -0.053 0.000 2.913 51 I HA 0.749 4.921 4.170 0.003 0.000 0.302 51 I C -0.084 176.024 176.117 -0.015 0.000 1.246 51 I CA 0.391 61.689 61.300 -0.003 0.000 1.010 51 I CB 2.501 40.531 38.000 0.050 0.000 1.259 51 I HN 0.857 nan 8.210 nan 0.000 0.434 52 S N 4.581 120.308 115.700 0.046 0.000 2.713 52 S HA 0.371 4.843 4.470 0.003 0.000 0.296 52 S C 1.278 175.955 174.600 0.128 0.000 1.114 52 S CA 0.225 58.486 58.200 0.102 0.000 0.997 52 S CB 0.168 63.501 63.200 0.221 0.000 1.249 52 S HN 0.831 nan 8.310 nan 0.000 0.534 53 Y N -0.557 119.694 120.300 -0.082 0.000 2.069 53 Y HA -0.189 4.363 4.550 0.003 0.000 0.278 53 Y C 1.878 177.730 175.900 -0.079 0.000 1.175 53 Y CA 1.927 59.964 58.100 -0.105 0.000 1.134 53 Y CB -0.620 37.782 38.460 -0.096 0.000 0.965 53 Y HN 0.667 nan 8.280 nan 0.000 0.498 54 D N -0.692 119.433 120.400 -0.458 0.000 2.431 54 D HA 0.219 4.861 4.640 0.003 0.000 0.227 54 D C 0.492 176.692 176.300 -0.165 0.000 1.030 54 D CA 0.989 54.763 54.000 -0.378 0.000 0.897 54 D CB 0.855 41.305 40.800 -0.583 0.000 1.058 54 D HN 0.579 nan 8.370 nan 0.000 0.500 55 G N -0.122 108.609 108.800 -0.115 0.000 2.905 55 G HA2 -0.046 3.916 3.960 0.003 0.000 0.210 55 G HA3 -0.046 3.916 3.960 0.003 0.000 0.210 55 G C 0.410 175.303 174.900 -0.011 0.000 0.991 55 G CA 0.340 45.430 45.100 -0.017 0.000 1.210 55 G HN 0.340 nan 8.290 nan 0.000 0.602 56 S N -1.204 114.500 115.700 0.007 0.000 2.761 56 S HA 0.276 4.748 4.470 0.003 0.000 0.273 56 S C 0.372 174.986 174.600 0.024 0.000 1.073 56 S CA -0.141 58.067 58.200 0.013 0.000 1.048 56 S CB 0.537 63.742 63.200 0.007 0.000 0.955 56 S HN 0.390 nan 8.310 nan 0.000 0.500 57 N N 2.207 120.937 118.700 0.051 0.000 2.455 57 N HA 0.514 5.256 4.740 0.003 0.000 0.280 57 N C -1.249 174.263 175.510 0.003 0.000 1.055 57 N CA 0.190 53.263 53.050 0.040 0.000 0.961 57 N CB 1.144 39.720 38.487 0.148 0.000 1.121 57 N HN 0.367 nan 8.380 nan 0.000 0.476 58 K N 2.385 122.700 120.400 -0.142 0.000 2.589 58 K HA 0.265 4.587 4.320 0.003 0.000 0.253 58 K C -1.662 174.740 176.600 -0.329 0.000 0.974 58 K CA -0.458 55.735 56.287 -0.156 0.000 0.835 58 K CB 1.366 33.807 32.500 -0.098 0.000 1.272 58 K HN 0.412 nan 8.250 nan 0.000 0.444 59 Y N 1.403 121.696 120.300 -0.013 0.000 2.393 59 Y HA 0.430 4.982 4.550 0.003 0.000 0.341 59 Y C -0.459 175.486 175.900 0.074 0.000 0.988 59 Y CA -0.630 57.555 58.100 0.142 0.000 1.078 59 Y CB 1.352 39.939 38.460 0.211 0.000 1.203 59 Y HN 0.420 nan 8.280 nan 0.000 0.453 60 Y N 0.695 121.194 120.300 0.332 0.000 2.567 60 Y HA 0.727 5.279 4.550 0.003 0.000 0.333 60 Y C 0.353 176.260 175.900 0.012 0.000 1.106 60 Y CA -1.270 56.888 58.100 0.096 0.000 1.157 60 Y CB 1.260 39.739 38.460 0.031 0.000 1.277 60 Y HN 0.669 nan 8.280 nan 0.000 0.490 61 A N 0.915 123.562 122.820 -0.288 0.000 2.313 61 A HA 0.250 4.572 4.320 0.003 0.000 0.261 61 A C 0.081 177.664 177.584 -0.001 0.000 1.090 61 A CA -0.464 51.430 52.037 -0.237 0.000 0.807 61 A CB 0.126 18.828 19.000 -0.496 0.000 1.055 61 A HN 0.813 nan 8.150 nan 0.000 0.492 62 D N 0.045 120.483 120.400 0.063 0.000 1.889 62 D HA 0.105 4.747 4.640 0.003 0.000 0.278 62 D C 1.441 177.715 176.300 -0.044 0.000 1.077 62 D CA 1.632 55.657 54.000 0.041 0.000 0.968 62 D CB -0.342 40.495 40.800 0.061 0.000 1.201 62 D HN 0.692 nan 8.370 nan 0.000 0.448 63 S N -2.478 113.197 115.700 -0.041 0.000 2.916 63 S HA -0.236 4.236 4.470 0.003 0.000 0.306 63 S C 0.726 175.239 174.600 -0.145 0.000 1.312 63 S CA 1.378 59.528 58.200 -0.083 0.000 1.131 63 S CB -2.243 60.897 63.200 -0.101 0.000 1.312 63 S HN 0.481 nan 8.310 nan 0.000 0.734 64 V N -4.224 115.602 119.914 -0.148 0.000 4.537 64 V HA 0.765 4.887 4.120 0.003 0.000 0.308 64 V C 0.225 176.249 176.094 -0.116 0.000 1.541 64 V CA -0.436 61.761 62.300 -0.171 0.000 0.869 64 V CB 0.824 32.402 31.823 -0.409 0.000 1.211 64 V HN 0.400 nan 8.190 nan 0.000 0.463 65 K N -0.273 120.024 120.400 -0.172 0.000 7.163 65 K HA -0.099 4.223 4.320 0.003 0.000 0.574 65 K C 0.660 177.169 176.600 -0.153 0.000 2.584 65 K CA 1.098 57.195 56.287 -0.317 0.000 2.032 65 K CB -1.289 31.004 32.500 -0.345 0.000 2.177 65 K HN 2.820 nan 8.250 nan 0.000 0.203 66 G N 2.132 110.840 108.800 -0.154 0.000 2.225 66 G HA2 -0.327 3.635 3.960 0.003 0.000 0.267 66 G HA3 -0.327 3.635 3.960 0.003 0.000 0.267 66 G C 0.445 175.317 174.900 -0.047 0.000 1.024 66 G CA 1.283 46.333 45.100 -0.084 0.000 0.784 66 G HN 0.760 nan 8.290 nan 0.000 0.507 67 R N -2.933 117.546 120.500 -0.035 0.000 4.335 67 R HA 0.150 4.492 4.340 0.003 0.000 0.050 67 R C -0.275 176.087 176.300 0.104 0.000 0.766 67 R CA -0.201 55.933 56.100 0.056 0.000 2.101 67 R CB 0.210 30.588 30.300 0.130 0.000 1.383 67 R HN 0.180 nan 8.270 nan 0.000 0.441 68 F N 2.009 121.847 119.950 -0.187 0.000 2.404 68 F HA 0.438 4.966 4.527 0.003 0.000 0.339 68 F C 0.349 176.023 175.800 -0.210 0.000 1.105 68 F CA -0.200 57.710 58.000 -0.151 0.000 1.087 68 F CB 1.970 40.936 39.000 -0.057 0.000 1.143 68 F HN -0.136 nan 8.300 nan 0.000 0.491 69 T N 5.198 119.804 114.554 0.087 0.000 3.066 69 T HA 0.486 4.838 4.350 0.003 0.000 0.318 69 T C -0.790 174.084 174.700 0.290 0.000 0.979 69 T CA -0.548 61.664 62.100 0.185 0.000 1.025 69 T CB 0.240 69.123 68.868 0.026 0.000 1.002 69 T HN 0.564 nan 8.240 nan 0.000 0.453 70 I N 4.132 124.999 120.570 0.495 0.000 2.797 70 I HA 0.758 4.930 4.170 0.003 0.000 0.310 70 I C 0.055 176.346 176.117 0.290 0.000 0.990 70 I CA 0.124 61.643 61.300 0.366 0.000 1.228 70 I CB 1.437 39.642 38.000 0.343 0.000 1.406 70 I HN 1.064 nan 8.210 nan 0.000 0.534 71 S N 5.155 121.049 115.700 0.323 0.000 2.694 71 S HA 0.675 5.147 4.470 0.003 0.000 0.273 71 S C -1.207 173.612 174.600 0.366 0.000 1.180 71 S CA -1.143 57.220 58.200 0.270 0.000 0.864 71 S CB 1.903 65.214 63.200 0.185 0.000 1.198 71 S HN 0.911 nan 8.310 nan 0.000 0.499 72 R N -0.512 120.193 120.500 0.342 0.000 2.709 72 R HA 0.660 5.002 4.340 0.003 0.000 0.270 72 R C -2.576 173.921 176.300 0.328 0.000 1.038 72 R CA -0.684 55.653 56.100 0.395 0.000 0.872 72 R CB 1.034 31.554 30.300 0.367 0.000 1.259 72 R HN 0.601 nan 8.270 nan 0.000 0.473 73 D N 0.620 121.210 120.400 0.317 0.000 2.434 73 D HA 0.264 4.906 4.640 0.003 0.000 0.275 73 D C -0.282 176.118 176.300 0.167 0.000 1.172 73 D CA -0.563 53.566 54.000 0.216 0.000 0.916 73 D CB 0.677 41.622 40.800 0.241 0.000 1.041 73 D HN 0.494 nan 8.370 nan 0.000 0.501 74 N N 0.753 119.569 118.700 0.192 0.000 2.696 74 N HA -0.132 4.610 4.740 0.003 0.000 0.196 74 N C 1.359 176.932 175.510 0.104 0.000 1.220 74 N CA 0.616 53.787 53.050 0.201 0.000 0.940 74 N CB 0.160 38.714 38.487 0.111 0.000 0.999 74 N HN 0.472 nan 8.380 nan 0.000 0.447 75 S N -0.757 114.980 115.700 0.063 0.000 2.502 75 S HA 0.176 4.648 4.470 0.003 0.000 0.228 75 S C 1.346 175.947 174.600 0.000 0.000 1.061 75 S CA 0.036 58.252 58.200 0.027 0.000 0.935 75 S CB 0.341 63.555 63.200 0.023 0.000 0.809 75 S HN 0.026 nan 8.310 nan 0.000 0.510 76 K N 1.036 121.428 120.400 -0.013 0.000 2.399 76 K HA 0.361 4.683 4.320 0.003 0.000 0.204 76 K C -0.428 176.088 176.600 -0.140 0.000 1.023 76 K CA -0.063 56.194 56.287 -0.050 0.000 1.127 76 K CB -0.090 32.397 32.500 -0.021 0.000 0.856 76 K HN 0.495 nan 8.250 nan 0.000 0.514 77 N N 0.908 119.486 118.700 -0.204 0.000 2.782 77 N HA -0.184 4.558 4.740 0.003 0.000 0.251 77 N C -0.243 174.699 175.510 -0.947 0.000 1.101 77 N CA 0.929 53.665 53.050 -0.523 0.000 0.764 77 N CB -0.784 37.486 38.487 -0.363 0.000 1.122 77 N HN 0.352 nan 8.380 nan 0.000 0.561 78 T N -1.194 112.958 114.554 -0.670 0.000 2.949 78 T HA 0.675 5.027 4.350 0.003 0.000 0.287 78 T C -0.404 174.004 174.700 -0.486 0.000 1.034 78 T CA -0.822 60.888 62.100 -0.650 0.000 1.018 78 T CB 2.267 70.819 68.868 -0.526 0.000 1.135 78 T HN 0.200 nan 8.240 nan 0.000 0.532 79 L N 2.196 123.226 121.223 -0.322 0.000 2.362 79 L HA 0.607 4.949 4.340 0.003 0.000 0.275 79 L C -1.729 175.175 176.870 0.056 0.000 0.998 79 L CA -1.011 53.851 54.840 0.037 0.000 0.820 79 L CB 1.415 43.535 42.059 0.101 0.000 1.270 79 L HN 0.832 nan 8.230 nan 0.000 0.415 80 Y N 4.387 124.890 120.300 0.338 0.000 2.602 80 Y HA 0.663 5.215 4.550 0.003 0.000 0.330 80 Y C -0.491 175.638 175.900 0.381 0.000 1.114 80 Y CA -0.798 57.494 58.100 0.320 0.000 1.182 80 Y CB 1.943 40.493 38.460 0.150 0.000 1.305 80 Y HN 0.467 nan 8.280 nan 0.000 0.502 81 L N 2.243 123.616 121.223 0.250 0.000 2.680 81 L HA 0.339 4.681 4.340 0.003 0.000 0.260 81 L C -1.442 175.259 176.870 -0.280 0.000 0.975 81 L CA -0.497 54.249 54.840 -0.156 0.000 0.920 81 L CB 1.509 43.025 42.059 -0.905 0.000 1.234 81 L HN 0.641 nan 8.230 nan 0.000 0.429 82 Q N 4.640 124.316 119.800 -0.207 0.000 2.406 82 Q HA 0.550 4.892 4.340 0.003 0.000 0.242 82 Q C -0.912 174.838 176.000 -0.416 0.000 1.036 82 Q CA 0.242 55.896 55.803 -0.247 0.000 0.904 82 Q CB 0.721 29.373 28.738 -0.144 0.000 1.244 82 Q HN 0.664 nan 8.270 nan 0.000 0.478 83 M N 3.232 122.488 119.600 -0.573 0.000 2.274 83 M HA 0.429 4.911 4.480 0.003 0.000 0.344 83 M C -0.423 175.662 176.300 -0.359 0.000 1.161 83 M CA -0.181 54.670 55.300 -0.749 0.000 1.126 83 M CB 1.016 33.096 32.600 -0.867 0.000 1.522 83 M HN 0.584 nan 8.290 nan 0.000 0.461 84 N N -0.099 118.461 118.700 -0.233 0.000 2.591 84 N HA 0.194 4.936 4.740 0.003 0.000 0.263 84 N C -0.495 174.996 175.510 -0.032 0.000 1.308 84 N CA -0.324 52.660 53.050 -0.109 0.000 0.837 84 N CB 1.806 40.239 38.487 -0.089 0.000 1.548 84 N HN 0.790 nan 8.380 nan 0.000 0.493 85 S N -0.383 115.307 115.700 -0.017 0.000 3.084 85 S HA -0.187 4.285 4.470 0.003 0.000 0.277 85 S C -0.006 174.615 174.600 0.034 0.000 1.295 85 S CA 0.167 58.373 58.200 0.010 0.000 1.170 85 S CB -1.675 61.539 63.200 0.023 0.000 1.412 85 S HN 0.501 nan 8.310 nan 0.000 0.669 86 L N 1.835 123.075 121.223 0.029 0.000 2.667 86 L HA -0.039 4.303 4.340 0.003 0.000 0.296 86 L C 1.167 178.070 176.870 0.054 0.000 1.252 86 L CA 1.046 55.920 54.840 0.057 0.000 0.891 86 L CB 0.029 42.100 42.059 0.021 0.000 1.141 86 L HN 0.443 nan 8.230 nan 0.000 0.501 87 R N 2.753 123.298 120.500 0.076 0.000 2.950 87 R HA 0.648 4.989 4.340 0.003 0.000 0.253 87 R C 0.630 176.967 176.300 0.061 0.000 1.168 87 R CA -0.410 55.721 56.100 0.053 0.000 1.014 87 R CB 0.695 31.020 30.300 0.042 0.000 1.228 87 R HN 0.532 nan 8.270 nan 0.000 0.487 88 A N 0.720 123.564 122.820 0.041 0.000 1.845 88 A HA -0.222 4.100 4.320 0.003 0.000 0.215 88 A C 1.996 179.615 177.584 0.058 0.000 1.195 88 A CA 1.950 54.013 52.037 0.043 0.000 0.616 88 A CB -0.814 18.196 19.000 0.016 0.000 0.832 88 A HN 0.941 nan 8.150 nan 0.000 0.443 89 E N -0.313 119.913 120.200 0.045 0.000 2.197 89 E HA -0.305 4.047 4.350 0.003 0.000 0.205 89 E C 0.918 177.558 176.600 0.067 0.000 1.029 89 E CA 1.706 58.133 56.400 0.044 0.000 0.828 89 E CB -0.204 29.514 29.700 0.029 0.000 0.737 89 E HN 0.564 nan 8.360 nan 0.000 0.464 90 D N 0.013 120.475 120.400 0.103 0.000 2.348 90 D HA -0.065 4.577 4.640 0.003 0.000 0.216 90 D C 0.422 176.838 176.300 0.194 0.000 0.970 90 D CA 0.524 54.631 54.000 0.178 0.000 0.889 90 D CB -0.365 40.584 40.800 0.249 0.000 0.912 90 D HN 0.047 nan 8.370 nan 0.000 0.524 91 T N 0.645 115.282 114.554 0.139 0.000 2.738 91 T HA 0.309 4.661 4.350 0.003 0.000 0.277 91 T C -0.249 174.499 174.700 0.079 0.000 0.981 91 T CA 0.150 62.330 62.100 0.134 0.000 1.211 91 T CB -0.260 68.684 68.868 0.127 0.000 0.932 91 T HN 0.184 nan 8.240 nan 0.000 0.522 92 A N 4.273 127.126 122.820 0.055 0.000 2.544 92 A HA 0.565 4.887 4.320 0.003 0.000 0.291 92 A C -1.069 176.387 177.584 -0.214 0.000 1.055 92 A CA -0.782 51.183 52.037 -0.121 0.000 0.651 92 A CB 0.968 19.808 19.000 -0.268 0.000 1.296 92 A HN 0.599 nan 8.150 nan 0.000 0.431 93 V N 1.347 121.090 119.914 -0.285 0.000 2.406 93 V HA 0.361 4.483 4.120 0.003 0.000 0.272 93 V C -0.997 174.756 176.094 -0.567 0.000 1.043 93 V CA 0.033 62.147 62.300 -0.311 0.000 0.915 93 V CB 0.168 31.822 31.823 -0.282 0.000 0.988 93 V HN 0.634 nan 8.190 nan 0.000 0.466 94 Y N 4.759 124.948 120.300 -0.185 0.000 2.326 94 Y HA 0.560 5.112 4.550 0.003 0.000 0.337 94 Y C -0.165 175.759 175.900 0.040 0.000 1.023 94 Y CA -0.254 57.828 58.100 -0.030 0.000 1.143 94 Y CB 0.941 39.422 38.460 0.034 0.000 1.183 94 Y HN 0.530 nan 8.280 nan 0.000 0.485 95 Y N 1.438 122.095 120.300 0.594 0.000 2.487 95 Y HA 0.574 5.126 4.550 0.003 0.000 0.337 95 Y C -0.174 175.977 175.900 0.417 0.000 1.076 95 Y CA -1.875 56.537 58.100 0.520 0.000 1.115 95 Y CB 1.435 40.255 38.460 0.600 0.000 1.235 95 Y HN 0.624 nan 8.280 nan 0.000 0.468 96 c N 0.704 119.441 118.600 0.228 0.000 2.346 96 c HA 0.976 5.548 4.570 0.003 0.000 0.326 96 c C -0.008 173.919 174.090 -0.273 0.000 1.224 96 c CA -1.000 55.128 56.329 -0.335 0.000 1.408 96 c CB -0.424 41.588 42.510 -0.830 0.000 2.089 96 c HN 0.986 nan 8.230 nan 0.000 0.456 97 A N 3.683 126.246 122.820 -0.429 0.000 2.320 97 A HA 0.797 5.119 4.320 0.003 0.000 0.334 97 A C -0.233 177.196 177.584 -0.260 0.000 1.147 97 A CA -0.684 50.991 52.037 -0.604 0.000 0.820 97 A CB 0.699 18.887 19.000 -1.353 0.000 1.218 97 A HN 0.893 nan 8.150 nan 0.000 0.482 98 K N 0.824 121.108 120.400 -0.193 0.000 2.144 98 K HA 0.319 4.641 4.320 0.003 0.000 0.270 98 K C -0.854 175.746 176.600 0.001 0.000 1.005 98 K CA -0.313 55.924 56.287 -0.083 0.000 0.932 98 K CB 0.949 33.325 32.500 -0.206 0.000 1.021 98 K HN 0.786 nan 8.250 nan 0.000 0.462 99 D N 0.470 120.941 120.400 0.118 0.000 2.294 99 D HA 0.254 4.896 4.640 0.003 0.000 0.250 99 D C 0.193 176.604 176.300 0.185 0.000 1.058 99 D CA -0.230 53.878 54.000 0.180 0.000 0.950 99 D CB 0.972 41.879 40.800 0.179 0.000 1.158 99 D HN 0.491 nan 8.370 nan 0.000 0.453 110 G N 1.376 110.173 108.800 -0.005 0.000 2.203 110 G HA2 -0.071 3.891 3.960 0.003 0.000 0.231 110 G HA3 -0.071 3.891 3.960 0.003 0.000 0.231 110 G C -0.533 174.307 174.900 -0.100 0.000 1.058 110 G CA 0.148 45.206 45.100 -0.071 0.000 0.781 110 G HN 1.120 nan 8.290 nan 0.000 0.496 111 L N 1.073 122.262 121.223 -0.058 0.000 2.433 111 L HA 0.539 4.881 4.340 0.003 0.000 0.256 111 L C 0.202 177.032 176.870 -0.067 0.000 1.063 111 L CA -0.894 53.912 54.840 -0.057 0.000 0.922 111 L CB 0.962 43.004 42.059 -0.029 0.000 1.238 111 L HN 0.051 nan 8.230 nan 0.000 0.466 112 L N 4.224 125.368 121.223 -0.131 0.000 2.505 112 L HA 0.054 4.396 4.340 0.003 0.000 0.275 112 L C 1.533 178.370 176.870 -0.055 0.000 1.264 112 L CA 0.480 55.195 54.840 -0.208 0.000 1.148 112 L CB -1.072 40.704 42.059 -0.471 0.000 1.377 112 L HN 0.578 nan 8.230 nan 0.000 0.442 113 D N 0.201 120.549 120.400 -0.087 0.000 2.378 113 D HA -0.158 4.484 4.640 0.003 0.000 0.227 113 D C -0.270 175.788 176.300 -0.404 0.000 1.012 113 D CA 0.431 54.304 54.000 -0.212 0.000 0.905 113 D CB 0.039 40.693 40.800 -0.244 0.000 0.895 113 D HN 0.316 nan 8.370 nan 0.000 0.532 114 Y N -1.221 119.048 120.300 -0.052 0.000 2.390 114 Y HA 0.316 4.868 4.550 0.003 0.000 0.324 114 Y C -0.869 175.013 175.900 -0.030 0.000 1.151 114 Y CA -1.306 56.777 58.100 -0.027 0.000 1.053 114 Y CB 0.793 39.127 38.460 -0.209 0.000 1.277 114 Y HN -0.215 nan 8.280 nan 0.000 0.432 115 W N 1.101 122.428 121.300 0.045 0.000 2.630 115 W HA 0.812 5.474 4.660 0.003 0.000 0.365 115 W C 0.408 176.953 176.519 0.044 0.000 1.270 115 W CA -0.880 56.471 57.345 0.009 0.000 1.291 115 W CB 1.019 30.423 29.460 -0.093 0.000 1.440 115 W HN 0.649 nan 8.180 nan 0.000 0.652 116 G N -0.617 108.402 108.800 0.364 0.000 2.644 116 G HA2 0.296 4.258 3.960 0.003 0.000 0.307 116 G HA3 0.296 4.258 3.960 0.003 0.000 0.307 116 G C -0.325 174.796 174.900 0.369 0.000 1.250 116 G CA -0.538 44.734 45.100 0.286 0.000 0.996 116 G HN 0.428 nan 8.290 nan 0.000 0.489 117 Q N -0.387 119.586 119.800 0.288 0.000 2.466 117 Q HA 0.202 4.544 4.340 0.003 0.000 0.210 117 Q C 1.196 177.416 176.000 0.366 0.000 0.961 117 Q CA 0.614 56.592 55.803 0.292 0.000 0.953 117 Q CB 0.175 29.019 28.738 0.176 0.000 1.011 117 Q HN 1.073 nan 8.270 nan 0.000 0.516 118 G N 0.768 109.822 108.800 0.423 0.000 2.785 118 G HA2 -0.215 3.747 3.960 0.003 0.000 0.685 118 G HA3 -0.215 3.747 3.960 0.003 0.000 0.685 118 G C -0.585 174.383 174.900 0.114 0.000 1.480 118 G CA -0.203 45.000 45.100 0.173 0.000 0.915 118 G HN 0.146 nan 8.290 nan 0.000 0.576 119 T N 1.150 115.754 114.554 0.083 0.000 2.893 119 T HA 0.602 4.954 4.350 0.003 0.000 0.293 119 T C -0.069 174.684 174.700 0.089 0.000 1.027 119 T CA -0.568 61.594 62.100 0.103 0.000 0.988 119 T CB 1.320 70.271 68.868 0.139 0.000 1.043 119 T HN 0.727 nan 8.240 nan 0.000 0.461 120 L N 4.390 125.660 121.223 0.077 0.000 2.275 120 L HA 0.675 5.017 4.340 0.003 0.000 0.288 120 L C -0.932 176.013 176.870 0.126 0.000 1.046 120 L CA -0.618 54.270 54.840 0.080 0.000 0.805 120 L CB 1.135 43.222 42.059 0.046 0.000 1.193 120 L HN 0.381 nan 8.230 nan 0.000 0.426 121 V N 3.250 123.279 119.914 0.191 0.000 2.384 121 V HA 0.463 4.585 4.120 0.003 0.000 0.287 121 V C -0.025 176.175 176.094 0.176 0.000 1.020 121 V CA -0.456 61.963 62.300 0.198 0.000 0.850 121 V CB 1.939 33.942 31.823 0.300 0.000 0.987 121 V HN 0.861 nan 8.190 nan 0.000 0.436 122 T N 2.087 116.735 114.554 0.157 0.000 2.824 122 T HA 0.704 5.056 4.350 0.003 0.000 0.282 122 T C -0.727 174.085 174.700 0.186 0.000 0.993 122 T CA -0.732 61.475 62.100 0.179 0.000 0.967 122 T CB 1.802 70.782 68.868 0.186 0.000 0.960 122 T HN 0.219 nan 8.240 nan 0.000 0.441 123 V N 2.707 122.723 119.914 0.169 0.000 2.334 123 V HA 0.733 4.855 4.120 0.003 0.000 0.281 123 V C 0.052 176.197 176.094 0.085 0.000 1.016 123 V CA -0.214 62.155 62.300 0.116 0.000 0.832 123 V CB 0.969 32.846 31.823 0.090 0.000 0.999 123 V HN 1.117 nan 8.190 nan 0.000 0.439 129 K N 2.473 123.135 120.400 0.438 0.000 2.508 129 K HA 0.781 5.103 4.320 0.003 0.000 0.260 129 K C -0.586 176.197 176.600 0.306 0.000 0.949 129 K CA -0.480 55.996 56.287 0.316 0.000 0.834 129 K CB 2.425 35.053 32.500 0.212 0.000 1.365 129 K HN 0.663 nan 8.250 nan 0.000 0.437 130 G N 2.403 111.344 108.800 0.234 0.000 2.537 130 G HA2 0.461 4.423 3.960 0.003 0.000 0.273 130 G HA3 0.461 4.423 3.960 0.003 0.000 0.273 130 G C -2.619 172.313 174.900 0.053 0.000 1.189 130 G CA -1.162 44.034 45.100 0.160 0.000 0.881 130 G HN 0.320 nan 8.290 nan 0.000 0.535 131 P HA 0.266 nan 4.420 nan 0.000 0.274 131 P C -0.488 176.748 177.300 -0.107 0.000 1.231 131 P CA -0.274 62.795 63.100 -0.051 0.000 0.790 131 P CB 1.256 32.846 31.700 -0.183 0.000 0.951 132 S N 1.001 116.604 115.700 -0.161 0.000 2.528 132 S HA 0.274 4.746 4.470 0.003 0.000 0.303 132 S C -0.194 173.925 174.600 -0.802 0.000 1.123 132 S CA -0.597 57.355 58.200 -0.412 0.000 1.138 132 S CB 0.014 63.066 63.200 -0.247 0.000 0.984 132 S HN 0.111 nan 8.310 nan 0.000 0.474 133 V N 5.187 124.706 119.914 -0.658 0.000 2.455 133 V HA 0.379 4.501 4.120 0.003 0.000 0.273 133 V C -0.582 175.137 176.094 -0.625 0.000 1.045 133 V CA 0.009 62.000 62.300 -0.514 0.000 0.976 133 V CB -0.476 31.189 31.823 -0.263 0.000 0.993 133 V HN 0.613 nan 8.190 nan 0.000 0.475 134 F N 6.238 126.214 119.950 0.043 0.000 2.546 134 F HA 0.640 5.169 4.527 0.003 0.000 0.320 134 F C -2.120 173.722 175.800 0.070 0.000 1.076 134 F CA -2.950 55.080 58.000 0.050 0.000 0.928 134 F CB 2.001 41.031 39.000 0.049 0.000 1.189 134 F HN 0.287 nan 8.300 nan 0.000 0.465 135 P HA 0.363 nan 4.420 nan 0.000 0.282 135 P C -1.166 176.244 177.300 0.182 0.000 1.249 135 P CA -0.286 62.939 63.100 0.209 0.000 0.806 135 P CB 1.691 33.498 31.700 0.178 0.000 0.984 136 L N 2.041 123.371 121.223 0.178 0.000 2.324 136 L HA 0.470 4.812 4.340 0.003 0.000 0.274 136 L C 1.026 177.963 176.870 0.113 0.000 1.012 136 L CA -0.881 54.039 54.840 0.134 0.000 0.859 136 L CB 1.149 43.290 42.059 0.137 0.000 1.224 136 L HN 0.428 nan 8.230 nan 0.000 0.429 148 A N 1.180 123.978 122.820 -0.035 0.000 2.486 148 A HA 1.113 5.435 4.320 0.003 0.000 0.277 148 A C -0.621 176.919 177.584 -0.073 0.000 1.282 148 A CA -0.546 51.468 52.037 -0.038 0.000 0.784 148 A CB 1.135 20.122 19.000 -0.023 0.000 1.350 148 A HN 2.275 nan 8.150 nan 0.000 0.454 149 A N -0.551 122.226 122.820 -0.072 0.000 2.491 149 A HA 0.644 4.966 4.320 0.003 0.000 0.293 149 A C -1.121 176.411 177.584 -0.086 0.000 1.047 149 A CA -0.178 51.799 52.037 -0.100 0.000 0.735 149 A CB 0.468 19.439 19.000 -0.048 0.000 1.281 149 A HN 2.113 nan 8.150 nan 0.000 0.398 150 L N -0.125 121.006 121.223 -0.153 0.000 2.389 150 L HA 1.124 5.466 4.340 0.003 0.000 0.249 150 L C 0.221 177.022 176.870 -0.115 0.000 1.083 150 L CA -0.128 54.660 54.840 -0.087 0.000 0.876 150 L CB 1.211 43.230 42.059 -0.067 0.000 1.489 150 L HN 1.754 nan 8.230 nan 0.000 0.412 151 G N -1.686 107.166 108.800 0.086 0.000 2.340 151 G HA2 0.504 4.466 3.960 0.003 0.000 0.299 151 G HA3 0.504 4.466 3.960 0.003 0.000 0.299 151 G C -2.006 173.158 174.900 0.441 0.000 1.291 151 G CA -0.294 44.988 45.100 0.303 0.000 0.841 151 G HN 0.818 nan 8.290 nan 0.000 0.500 152 c N -0.361 118.521 118.600 0.471 0.000 2.493 152 c HA 0.804 5.376 4.570 0.003 0.000 0.326 152 c C 0.068 174.281 174.090 0.206 0.000 1.200 152 c CA -0.436 56.051 56.329 0.263 0.000 1.739 152 c CB 0.934 43.511 42.510 0.112 0.000 2.300 152 c HN 0.684 nan 8.230 nan 0.000 0.500 153 L N 3.140 124.462 121.223 0.166 0.000 2.301 153 L HA 0.486 4.828 4.340 0.003 0.000 0.278 153 L C -0.774 176.153 176.870 0.095 0.000 1.022 153 L CA -0.173 54.768 54.840 0.168 0.000 0.854 153 L CB 0.831 43.027 42.059 0.228 0.000 1.226 153 L HN 0.519 nan 8.230 nan 0.000 0.429 154 V N 5.317 125.283 119.914 0.087 0.000 2.389 154 V HA 0.292 4.414 4.120 0.003 0.000 0.264 154 V C 0.220 176.404 176.094 0.151 0.000 1.049 154 V CA -0.271 62.049 62.300 0.033 0.000 0.932 154 V CB 0.883 32.696 31.823 -0.017 0.000 1.011 154 V HN 0.587 nan 8.190 nan 0.000 0.475 155 K N 3.013 123.481 120.400 0.113 0.000 2.371 155 K HA 0.351 4.673 4.320 0.003 0.000 0.251 155 K C -1.056 175.643 176.600 0.165 0.000 0.934 155 K CA -0.683 55.708 56.287 0.173 0.000 0.798 155 K CB 1.455 34.073 32.500 0.196 0.000 1.204 155 K HN 0.730 nan 8.250 nan 0.000 0.427 156 D N 2.506 122.980 120.400 0.122 0.000 3.763 156 D HA -0.236 4.406 4.640 0.003 0.000 0.232 156 D C -1.199 175.170 176.300 0.115 0.000 1.108 156 D CA 1.306 55.342 54.000 0.060 0.000 1.117 156 D CB -0.999 39.845 40.800 0.074 0.000 0.846 156 D HN 0.500 nan 8.370 nan 0.000 0.405 157 Y N -0.613 119.704 120.300 0.029 0.000 2.597 157 Y HA 0.776 5.328 4.550 0.003 0.000 0.340 157 Y C -1.683 174.289 175.900 0.119 0.000 1.097 157 Y CA -1.655 56.414 58.100 -0.052 0.000 1.037 157 Y CB 1.564 39.805 38.460 -0.364 0.000 1.305 157 Y HN 0.062 nan 8.280 nan 0.000 0.463 158 F N 4.577 124.592 119.950 0.108 0.000 2.615 158 F HA 0.762 5.291 4.527 0.003 0.000 0.312 158 F C -2.915 172.841 175.800 -0.074 0.000 1.119 158 F CA -2.028 56.000 58.000 0.047 0.000 0.979 158 F CB 2.702 41.668 39.000 -0.056 0.000 1.266 158 F HN 0.445 nan 8.300 nan 0.000 0.444 159 P HA 0.320 nan 4.420 nan 0.000 0.346 159 P C -1.061 176.023 177.300 -0.360 0.000 1.303 159 P CA -0.035 62.196 63.100 -1.448 0.000 0.801 159 P CB 1.479 32.153 31.700 -1.710 0.000 1.827 160 E N -0.590 119.342 120.200 -0.447 0.000 2.254 160 E HA 0.445 4.797 4.350 0.003 0.000 0.258 160 E C -1.925 174.587 176.600 -0.146 0.000 1.033 160 E CA -2.043 54.226 56.400 -0.218 0.000 0.893 160 E CB 0.992 30.416 29.700 -0.461 0.000 1.204 160 E HN 0.367 nan 8.360 nan 0.000 0.425 161 P HA 0.315 nan 4.420 nan 0.000 0.314 161 P C -1.138 176.142 177.300 -0.034 0.000 1.306 161 P CA -0.439 62.624 63.100 -0.062 0.000 0.782 161 P CB 1.091 32.752 31.700 -0.065 0.000 1.337 162 V N -3.485 116.376 119.914 -0.087 0.000 3.126 162 V HA 0.883 5.005 4.120 0.003 0.000 0.314 162 V C -0.252 175.787 176.094 -0.091 0.000 1.138 162 V CA -0.742 61.467 62.300 -0.152 0.000 1.034 162 V CB 1.181 32.819 31.823 -0.308 0.000 1.075 162 V HN 0.921 nan 8.190 nan 0.000 0.442 163 T N -0.750 113.746 114.554 -0.097 0.000 3.172 163 T HA 0.678 5.030 4.350 0.003 0.000 0.320 163 T C -1.497 173.152 174.700 -0.086 0.000 1.085 163 T CA -0.434 61.625 62.100 -0.068 0.000 1.052 163 T CB 1.489 70.324 68.868 -0.056 0.000 1.107 163 T HN 0.852 nan 8.240 nan 0.000 0.458 164 V N 3.786 123.661 119.914 -0.065 0.000 2.407 164 V HA 0.652 4.774 4.120 0.003 0.000 0.291 164 V C 0.229 176.269 176.094 -0.091 0.000 1.018 164 V CA -0.638 61.598 62.300 -0.108 0.000 0.842 164 V CB 1.611 33.398 31.823 -0.061 0.000 0.996 164 V HN 1.075 nan 8.190 nan 0.000 0.426 165 S N 2.878 118.478 115.700 -0.167 0.000 2.681 165 S HA 0.672 5.144 4.470 0.003 0.000 0.299 165 S C -1.321 173.137 174.600 -0.237 0.000 1.113 165 S CA -0.511 57.635 58.200 -0.089 0.000 1.013 165 S CB 1.472 64.635 63.200 -0.061 0.000 1.076 165 S HN 0.682 nan 8.310 nan 0.000 0.534 166 W N 1.762 123.058 121.300 -0.008 0.000 2.463 166 W HA 0.425 5.087 4.660 0.003 0.000 0.316 166 W C -0.165 176.376 176.519 0.036 0.000 1.004 166 W CA -0.307 57.044 57.345 0.010 0.000 1.309 166 W CB 0.402 29.853 29.460 -0.014 0.000 1.288 166 W HN 0.730 nan 8.180 nan 0.000 0.423 167 N N 1.865 120.679 118.700 0.190 0.000 2.816 167 N HA -0.217 4.525 4.740 0.003 0.000 0.247 167 N C 0.207 175.764 175.510 0.079 0.000 1.100 167 N CA 1.455 54.600 53.050 0.157 0.000 0.687 167 N CB -1.714 36.917 38.487 0.240 0.000 1.003 167 N HN 0.389 nan 8.380 nan 0.000 0.554 168 S N -2.672 113.044 115.700 0.027 0.000 3.561 168 S HA -0.108 4.364 4.470 0.003 0.000 0.318 168 S C 1.330 175.943 174.600 0.022 0.000 1.181 168 S CA 1.754 59.959 58.200 0.008 0.000 0.916 168 S CB -1.553 61.650 63.200 0.005 0.000 0.966 168 S HN 1.820 nan 8.310 nan 0.000 0.550 169 G N -0.918 107.909 108.800 0.045 0.000 2.179 169 G HA2 -0.018 3.944 3.960 0.003 0.000 0.220 169 G HA3 -0.018 3.944 3.960 0.003 0.000 0.220 169 G C 0.723 175.656 174.900 0.056 0.000 0.990 169 G CA 0.889 46.016 45.100 0.044 0.000 0.646 169 G HN 1.541 nan 8.290 nan 0.000 0.517 170 A N -0.664 122.202 122.820 0.076 0.000 1.878 170 A HA 0.620 4.942 4.320 0.003 0.000 0.213 170 A C 1.226 178.865 177.584 0.091 0.000 1.192 170 A CA 1.514 53.597 52.037 0.075 0.000 0.619 170 A CB -0.027 19.021 19.000 0.079 0.000 0.837 170 A HN 1.183 nan 8.150 nan 0.000 0.446 171 L N 0.989 122.298 121.223 0.143 0.000 2.295 171 L HA 0.409 4.751 4.340 0.003 0.000 0.288 171 L C 0.623 177.546 176.870 0.088 0.000 1.079 171 L CA 0.762 55.679 54.840 0.127 0.000 0.830 171 L CB 0.584 42.764 42.059 0.202 0.000 1.200 171 L HN 0.223 nan 8.230 nan 0.000 0.438 172 T N 0.628 115.195 114.554 0.021 0.000 3.075 172 T HA 0.142 4.494 4.350 0.003 0.000 0.251 172 T C 0.579 175.238 174.700 -0.069 0.000 0.979 172 T CA 0.088 62.185 62.100 -0.005 0.000 1.033 172 T CB 0.326 69.197 68.868 0.004 0.000 1.104 172 T HN 0.479 nan 8.240 nan 0.000 0.473 173 S N 1.388 117.044 115.700 -0.073 0.000 2.443 173 S HA 0.454 4.926 4.470 0.003 0.000 0.284 173 S C 1.142 175.637 174.600 -0.175 0.000 1.206 173 S CA 0.469 58.606 58.200 -0.105 0.000 1.074 173 S CB 0.276 63.434 63.200 -0.069 0.000 0.963 173 S HN 0.764 nan 8.310 nan 0.000 0.501 174 G N 2.199 110.848 108.800 -0.252 0.000 2.148 174 G HA2 -0.195 3.767 3.960 0.003 0.000 0.203 174 G HA3 -0.195 3.767 3.960 0.003 0.000 0.203 174 G C -0.119 174.480 174.900 -0.501 0.000 0.993 174 G CA -0.284 44.600 45.100 -0.361 0.000 0.661 174 G HN 0.693 nan 8.290 nan 0.000 0.518 175 V N 0.154 119.798 119.914 -0.450 0.000 2.472 175 V HA 0.670 4.792 4.120 0.003 0.000 0.290 175 V C 0.112 175.954 176.094 -0.421 0.000 1.037 175 V CA -0.616 61.449 62.300 -0.392 0.000 0.908 175 V CB 1.515 33.237 31.823 -0.168 0.000 0.985 175 V HN 0.385 nan 8.190 nan 0.000 0.454 176 H N 1.187 120.115 119.070 -0.237 0.000 2.761 176 H HA 0.312 4.869 4.556 0.003 0.000 0.263 176 H C -0.455 174.568 175.328 -0.508 0.000 1.292 176 H CA -0.554 55.241 56.048 -0.422 0.000 1.540 176 H CB 1.065 30.469 29.762 -0.596 0.000 1.569 176 H HN 0.677 nan 8.280 nan 0.000 0.510 177 T N 3.403 117.860 114.554 -0.163 0.000 2.737 177 T HA 0.103 4.455 4.350 0.003 0.000 0.296 177 T C 0.172 174.774 174.700 -0.164 0.000 0.922 177 T CA -0.236 61.822 62.100 -0.069 0.000 1.079 177 T CB -0.072 68.809 68.868 0.023 0.000 0.892 177 T HN 0.189 nan 8.240 nan 0.000 0.514 178 F N 3.940 123.950 119.950 0.100 0.000 2.429 178 F HA 0.340 4.869 4.527 0.003 0.000 0.348 178 F C -1.548 174.293 175.800 0.069 0.000 1.109 178 F CA -2.258 55.784 58.000 0.070 0.000 1.232 178 F CB -0.036 39.002 39.000 0.063 0.000 1.157 178 F HN 0.361 nan 8.300 nan 0.000 0.564 179 P HA 0.147 nan 4.420 nan 0.000 0.268 179 P C -0.811 176.604 177.300 0.192 0.000 1.208 179 P CA -0.042 63.153 63.100 0.159 0.000 0.777 179 P CB 0.588 32.364 31.700 0.127 0.000 0.875 180 A N 2.003 124.929 122.820 0.176 0.000 2.240 180 A HA 0.578 4.900 4.320 0.003 0.000 0.292 180 A C -0.542 177.160 177.584 0.195 0.000 1.121 180 A CA -0.303 51.860 52.037 0.209 0.000 0.851 180 A CB 0.383 19.545 19.000 0.270 0.000 1.167 180 A HN 0.381 nan 8.150 nan 0.000 0.503 181 V N -0.622 119.401 119.914 0.181 0.000 2.482 181 V HA 0.489 4.611 4.120 0.003 0.000 0.295 181 V C -0.365 175.742 176.094 0.021 0.000 1.026 181 V CA -0.733 61.629 62.300 0.104 0.000 0.856 181 V CB 0.646 32.496 31.823 0.046 0.000 1.001 181 V HN 0.884 nan 8.190 nan 0.000 0.424 182 L N 4.243 125.427 121.223 -0.067 0.000 2.490 182 L HA 0.385 4.727 4.340 0.003 0.000 0.274 182 L C 0.204 176.932 176.870 -0.236 0.000 1.201 182 L CA 1.167 55.762 54.840 -0.408 0.000 0.869 182 L CB 0.554 42.374 42.059 -0.398 0.000 1.123 182 L HN 0.858 nan 8.230 nan 0.000 0.484 183 Q N 1.676 121.317 119.800 -0.265 0.000 2.378 183 Q HA 0.329 4.671 4.340 0.003 0.000 0.276 183 Q C 1.183 177.098 176.000 -0.141 0.000 1.083 183 Q CA -0.024 55.686 55.803 -0.154 0.000 0.856 183 Q CB 1.738 30.407 28.738 -0.114 0.000 1.383 183 Q HN 0.808 nan 8.270 nan 0.000 0.458 184 S N -0.699 114.944 115.700 -0.094 0.000 2.461 184 S HA -0.254 4.218 4.470 0.003 0.000 0.249 184 S C 1.590 176.138 174.600 -0.087 0.000 1.012 184 S CA 1.821 59.974 58.200 -0.078 0.000 0.982 184 S CB -0.455 62.712 63.200 -0.055 0.000 0.764 184 S HN 0.664 nan 8.310 nan 0.000 0.506 185 S N 0.136 115.775 115.700 -0.103 0.000 2.483 185 S HA 0.507 4.979 4.470 0.003 0.000 0.221 185 S C 1.660 176.172 174.600 -0.146 0.000 1.030 185 S CA 0.534 58.672 58.200 -0.105 0.000 0.925 185 S CB -0.207 62.943 63.200 -0.083 0.000 0.795 185 S HN 1.478 nan 8.310 nan 0.000 0.511 186 G N 0.816 109.502 108.800 -0.191 0.000 2.184 186 G HA2 -0.124 3.838 3.960 0.003 0.000 0.206 186 G HA3 -0.124 3.838 3.960 0.003 0.000 0.206 186 G C -0.180 174.574 174.900 -0.243 0.000 0.995 186 G CA -0.079 44.876 45.100 -0.240 0.000 0.651 186 G HN 0.477 nan 8.290 nan 0.000 0.511 187 L N 1.525 122.617 121.223 -0.219 0.000 2.265 187 L HA 0.518 4.860 4.340 0.003 0.000 0.289 187 L C 0.568 177.246 176.870 -0.319 0.000 1.033 187 L CA -1.176 53.560 54.840 -0.174 0.000 0.814 187 L CB 0.424 42.433 42.059 -0.083 0.000 1.203 187 L HN 0.109 nan 8.230 nan 0.000 0.423 188 Y N 1.719 121.726 120.300 -0.489 0.000 2.426 188 Y HA 0.177 4.729 4.550 0.003 0.000 0.344 188 Y C 0.937 176.507 175.900 -0.550 0.000 1.256 188 Y CA 0.360 58.092 58.100 -0.614 0.000 1.451 188 Y CB 1.004 38.906 38.460 -0.930 0.000 1.342 188 Y HN 0.589 nan 8.280 nan 0.000 0.600 189 S N 3.415 119.122 115.700 0.012 0.000 2.689 189 S HA 0.618 5.090 4.470 0.003 0.000 0.274 189 S C -1.530 173.204 174.600 0.223 0.000 1.176 189 S CA -0.896 57.404 58.200 0.166 0.000 1.014 189 S CB 0.024 63.280 63.200 0.094 0.000 1.071 189 S HN 0.613 nan 8.310 nan 0.000 0.478 190 L N 1.709 123.108 121.223 0.294 0.000 2.260 190 L HA 1.026 5.368 4.340 0.003 0.000 0.265 190 L C -0.130 176.873 176.870 0.222 0.000 1.015 190 L CA -0.697 54.291 54.840 0.246 0.000 0.826 190 L CB 1.028 43.238 42.059 0.252 0.000 1.373 190 L HN 0.547 nan 8.230 nan 0.000 0.450 191 S N -0.792 115.072 115.700 0.273 0.000 2.549 191 S HA 0.780 5.252 4.470 0.003 0.000 0.280 191 S C -1.299 173.539 174.600 0.396 0.000 1.109 191 S CA -0.433 57.954 58.200 0.311 0.000 0.905 191 S CB 1.379 64.751 63.200 0.285 0.000 1.081 191 S HN 0.934 nan 8.310 nan 0.000 0.477 192 S N 2.220 118.129 115.700 0.349 0.000 2.614 192 S HA 0.764 5.235 4.470 0.003 0.000 0.288 192 S C -0.988 173.817 174.600 0.342 0.000 1.137 192 S CA -0.506 57.894 58.200 0.333 0.000 0.992 192 S CB 0.799 64.230 63.200 0.385 0.000 1.026 192 S HN 0.956 nan 8.310 nan 0.000 0.486 193 V N 2.259 122.279 119.914 0.177 0.000 2.962 193 V HA 0.989 5.111 4.120 0.003 0.000 0.313 193 V C -0.827 175.098 176.094 -0.283 0.000 1.099 193 V CA -0.693 61.617 62.300 0.017 0.000 0.971 193 V CB 1.567 33.492 31.823 0.170 0.000 1.028 193 V HN 0.645 nan 8.190 nan 0.000 0.430 194 V N 2.043 121.659 119.914 -0.496 0.000 2.841 194 V HA 0.763 4.885 4.120 0.003 0.000 0.310 194 V C -0.123 175.706 176.094 -0.441 0.000 1.090 194 V CA 0.102 62.027 62.300 -0.625 0.000 0.930 194 V CB 2.882 34.051 31.823 -1.090 0.000 1.014 194 V HN 1.229 nan 8.190 nan 0.000 0.425 195 T N 4.225 118.567 114.554 -0.353 0.000 2.770 195 T HA 0.643 4.995 4.350 0.003 0.000 0.297 195 T C -0.472 174.078 174.700 -0.251 0.000 0.997 195 T CA -0.498 61.458 62.100 -0.240 0.000 0.949 195 T CB 1.002 69.781 68.868 -0.148 0.000 0.941 195 T HN 0.976 nan 8.240 nan 0.000 0.457 196 V N 0.225 119.991 119.914 -0.247 0.000 2.815 196 V HA 0.816 4.938 4.120 0.003 0.000 0.314 196 V C -2.850 173.203 176.094 -0.068 0.000 1.064 196 V CA -3.272 58.914 62.300 -0.190 0.000 0.952 196 V CB 2.009 33.637 31.823 -0.324 0.000 1.020 196 V HN 0.579 nan 8.190 nan 0.000 0.439 197 P HA 0.219 nan 4.420 nan 0.000 0.273 197 P C 0.709 178.032 177.300 0.039 0.000 1.428 197 P CA 0.449 63.555 63.100 0.009 0.000 0.995 197 P CB 0.797 32.505 31.700 0.014 0.000 1.286 198 S N 3.336 119.053 115.700 0.029 0.000 4.160 198 S HA -0.274 4.198 4.470 0.003 0.000 0.536 198 S C 0.715 175.356 174.600 0.067 0.000 0.946 198 S CA 1.581 59.808 58.200 0.044 0.000 3.383 198 S CB -1.762 61.455 63.200 0.027 0.000 2.338 198 S HN 0.823 nan 8.310 nan 0.000 0.540 205 T N 3.655 117.966 114.554 -0.405 0.000 2.824 205 T HA 0.704 5.056 4.350 0.003 0.000 0.280 205 T C -1.308 173.166 174.700 -0.377 0.000 0.995 205 T CA -0.091 61.827 62.100 -0.303 0.000 1.009 205 T CB 0.257 69.058 68.868 -0.113 0.000 0.955 205 T HN 0.344 nan 8.240 nan 0.000 0.452 206 Y N 2.718 123.092 120.300 0.124 0.000 2.350 206 Y HA 0.646 5.198 4.550 0.003 0.000 0.338 206 Y C 0.124 176.181 175.900 0.261 0.000 0.961 206 Y CA -1.288 56.949 58.100 0.229 0.000 1.100 206 Y CB 1.147 39.754 38.460 0.245 0.000 1.179 206 Y HN 0.392 nan 8.280 nan 0.000 0.454 207 I N 3.420 124.228 120.570 0.397 0.000 2.619 207 I HA 0.363 4.535 4.170 0.003 0.000 0.292 207 I C -0.802 175.132 176.117 -0.305 0.000 1.100 207 I CA -0.951 60.395 61.300 0.077 0.000 1.043 207 I CB 1.925 39.930 38.000 0.008 0.000 1.239 207 I HN 0.730 nan 8.210 nan 0.000 0.420 208 c N 3.244 121.360 118.600 -0.806 0.000 2.341 208 c HA 0.537 5.109 4.570 0.003 0.000 0.338 208 c C -0.173 173.531 174.090 -0.643 0.000 1.257 208 c CA -0.758 54.745 56.329 -1.377 0.000 1.883 208 c CB -0.056 41.339 42.510 -1.859 0.000 2.334 208 c HN 0.778 nan 8.230 nan 0.000 0.524 209 N N 2.149 120.542 118.700 -0.513 0.000 2.457 209 N HA 0.499 5.241 4.740 0.003 0.000 0.250 209 N C -0.936 174.420 175.510 -0.257 0.000 0.982 209 N CA -0.415 52.465 53.050 -0.285 0.000 0.941 209 N CB 1.619 39.996 38.487 -0.184 0.000 1.120 209 N HN 0.608 nan 8.380 nan 0.000 0.505 210 V N 2.488 122.273 119.914 -0.215 0.000 2.483 210 V HA 0.382 4.504 4.120 0.003 0.000 0.295 210 V C -0.225 175.790 176.094 -0.132 0.000 1.035 210 V CA -0.676 61.515 62.300 -0.182 0.000 0.896 210 V CB 1.525 33.234 31.823 -0.190 0.000 0.986 210 V HN 0.685 nan 8.190 nan 0.000 0.447 211 N N 1.408 120.040 118.700 -0.114 0.000 2.549 211 N HA 0.237 4.979 4.740 0.003 0.000 0.290 211 N C -0.854 174.633 175.510 -0.037 0.000 1.122 211 N CA -0.478 52.531 53.050 -0.070 0.000 0.885 211 N CB 1.112 39.561 38.487 -0.064 0.000 1.455 211 N HN 0.794 nan 8.380 nan 0.000 0.521 212 H N 3.587 122.572 119.070 -0.141 0.000 2.565 212 H HA 0.194 4.752 4.556 0.003 0.000 0.231 212 H C 0.581 175.873 175.328 -0.059 0.000 1.692 212 H CA -0.158 55.805 56.048 -0.142 0.000 1.269 212 H CB 0.564 30.238 29.762 -0.148 0.000 1.615 212 H HN 0.561 nan 8.280 nan 0.000 0.554 213 K N 1.752 122.076 120.400 -0.126 0.000 2.189 213 K HA -0.148 4.174 4.320 0.003 0.000 0.207 213 K C -0.936 175.556 176.600 -0.181 0.000 1.046 213 K CA 1.557 57.769 56.287 -0.125 0.000 0.928 213 K CB -0.294 32.155 32.500 -0.086 0.000 0.720 213 K HN 0.500 nan 8.250 nan 0.000 0.458 214 P HA -0.086 nan 4.420 nan 0.000 0.226 214 P C 0.516 177.783 177.300 -0.055 0.000 1.153 214 P CA 1.196 64.151 63.100 -0.241 0.000 0.777 214 P CB 0.328 31.787 31.700 -0.402 0.000 0.794 215 S N -3.781 111.801 115.700 -0.197 0.000 2.787 215 S HA 0.155 4.627 4.470 0.003 0.000 0.255 215 S C 0.617 175.248 174.600 0.052 0.000 1.051 215 S CA -0.235 58.019 58.200 0.090 0.000 1.124 215 S CB -0.915 62.492 63.200 0.344 0.000 1.104 215 S HN 0.105 nan 8.310 nan 0.000 0.623 216 N N 0.609 119.304 118.700 -0.008 0.000 2.862 216 N HA -0.128 4.614 4.740 0.003 0.000 0.248 216 N C -1.325 174.203 175.510 0.029 0.000 1.116 216 N CA 0.834 53.885 53.050 0.001 0.000 0.727 216 N CB -1.220 37.268 38.487 0.002 0.000 1.083 216 N HN 0.488 nan 8.380 nan 0.000 0.555 217 T N 1.272 115.862 114.554 0.060 0.000 2.853 217 T HA 0.234 4.585 4.350 0.003 0.000 0.317 217 T C -0.163 174.551 174.700 0.022 0.000 1.059 217 T CA -0.308 61.830 62.100 0.063 0.000 0.954 217 T CB 1.804 70.745 68.868 0.122 0.000 0.994 217 T HN 0.133 nan 8.240 nan 0.000 0.479 218 K N 3.134 123.529 120.400 -0.009 0.000 2.206 218 K HA 0.680 5.002 4.320 0.003 0.000 0.264 218 K C -1.477 175.094 176.600 -0.050 0.000 0.967 218 K CA -0.651 55.615 56.287 -0.035 0.000 0.844 218 K CB 1.283 33.762 32.500 -0.035 0.000 1.099 218 K HN 0.338 nan 8.250 nan 0.000 0.441 219 V N 3.632 123.500 119.914 -0.078 0.000 2.711 219 V HA 0.207 4.329 4.120 0.003 0.000 0.304 219 V C -1.395 174.628 176.094 -0.118 0.000 1.097 219 V CA -0.979 61.267 62.300 -0.091 0.000 0.906 219 V CB 2.201 33.962 31.823 -0.105 0.000 1.015 219 V HN 0.822 nan 8.190 nan 0.000 0.427 220 D N 3.163 123.502 120.400 -0.102 0.000 2.198 220 D HA 0.763 5.404 4.640 0.003 0.000 0.247 220 D C -0.565 175.675 176.300 -0.099 0.000 1.010 220 D CA -0.533 53.395 54.000 -0.119 0.000 0.880 220 D CB 2.018 42.764 40.800 -0.090 0.000 1.209 220 D HN 0.335 nan 8.370 nan 0.000 0.451 221 K N 0.943 121.275 120.400 -0.113 0.000 2.615 221 K HA 0.259 4.581 4.320 0.003 0.000 0.249 221 K C -0.788 175.799 176.600 -0.022 0.000 0.977 221 K CA -0.689 55.564 56.287 -0.056 0.000 0.833 221 K CB 1.501 33.969 32.500 -0.053 0.000 1.208 221 K HN 0.225 nan 8.250 nan 0.000 0.443 222 K N 1.608 122.022 120.400 0.024 0.000 2.187 222 K HA 0.392 4.714 4.320 0.003 0.000 0.247 222 K C -0.831 175.844 176.600 0.126 0.000 1.019 222 K CA -0.395 55.935 56.287 0.071 0.000 0.893 222 K CB 0.585 33.121 32.500 0.059 0.000 1.025 222 K HN 0.328 nan 8.250 nan 0.000 0.500 223 V N 2.039 122.067 119.914 0.190 0.000 2.623 223 V HA 0.387 4.509 4.120 0.003 0.000 0.304 223 V C -0.973 175.235 176.094 0.191 0.000 1.054 223 V CA -0.829 61.607 62.300 0.226 0.000 0.882 223 V CB 1.372 33.408 31.823 0.355 0.000 1.002 223 V HN 0.979 nan 8.190 nan 0.000 0.424 224 E N 0.000 120.286 120.200 0.143 0.000 2.725 224 E HA 0.000 4.352 4.350 0.003 0.000 0.291 224 E CA 0.000 56.467 56.400 0.112 0.000 0.976 224 E CB 0.000 29.749 29.700 0.082 0.000 0.812 224 E HN 0.000 nan 8.360 nan 0.000 0.440