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 1it9_1_H DATA FIRST_RESID 1 DATA SEQUENCE QVQLVQSGAE VKKPGASVKV ScKASGYTFT SYWMQWVKQA PGQGLEWMGE DATA SEQUENCE IDPSDSYTNY NQKFKGKATL TVDTSTSTAY MELSSLRSED TAVYYcARNR DATA SEQUENCE DYSNNWYFDV WGEGTLVTVS SASTKGPSVF PLAPSSKSTS GGTAALGcLV DATA SEQUENCE KDYFPEPVTV SWNSGALTSG VHTFPAVLQS SGLYSLSSVV TVPSSSLGTQ DATA SEQUENCE TYIcNVNHKP SNTKVDKKV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.030 176.000 0.050 0.000 1.003 1 Q CA 0.000 55.823 55.803 0.033 0.000 1.022 1 Q CB 0.000 28.752 28.738 0.023 0.000 1.108 2 V N 2.167 122.111 119.914 0.050 0.000 2.530 2 V HA 0.477 4.596 4.120 -0.001 0.000 0.282 2 V C -0.315 175.814 176.094 0.059 0.000 1.048 2 V CA 0.435 62.784 62.300 0.083 0.000 0.997 2 V CB 0.751 32.580 31.823 0.011 0.000 0.987 2 V HN 0.626 nan 8.190 nan 0.000 0.477 3 Q N 4.710 124.571 119.800 0.101 0.000 2.702 3 Q HA 0.633 4.973 4.340 -0.001 0.000 0.289 3 Q C -2.386 173.672 176.000 0.097 0.000 0.923 3 Q CA -0.991 54.855 55.803 0.072 0.000 0.787 3 Q CB 1.940 30.709 28.738 0.052 0.000 1.476 3 Q HN 0.511 nan 8.270 nan 0.000 0.402 4 L N 1.136 122.401 121.223 0.070 0.000 2.365 4 L HA 0.714 5.054 4.340 -0.001 0.000 0.273 4 L C -0.931 175.968 176.870 0.048 0.000 1.000 4 L CA -1.099 53.776 54.840 0.059 0.000 0.819 4 L CB 2.296 44.373 42.059 0.030 0.000 1.284 4 L HN 0.481 nan 8.230 nan 0.000 0.418 5 V N 2.965 122.897 119.914 0.030 0.000 2.378 5 V HA 0.370 4.490 4.120 -0.001 0.000 0.288 5 V C -0.303 175.814 176.094 0.039 0.000 1.016 5 V CA -0.519 61.801 62.300 0.033 0.000 0.840 5 V CB 1.676 33.508 31.823 0.014 0.000 0.994 5 V HN 0.740 nan 8.190 nan 0.000 0.431 6 Q N 2.257 122.098 119.800 0.069 0.000 2.226 6 Q HA 0.530 4.869 4.340 -0.001 0.000 0.256 6 Q C 0.233 176.283 176.000 0.084 0.000 0.962 6 Q CA -0.560 55.301 55.803 0.096 0.000 0.887 6 Q CB 2.073 30.893 28.738 0.137 0.000 1.282 6 Q HN 0.861 nan 8.270 nan 0.000 0.449 7 S N 0.257 116.014 115.700 0.095 0.000 2.587 7 S HA 0.301 4.771 4.470 -0.001 0.000 0.260 7 S C 0.584 175.227 174.600 0.072 0.000 1.353 7 S CA -0.504 57.743 58.200 0.078 0.000 0.995 7 S CB 0.391 63.645 63.200 0.090 0.000 0.912 7 S HN 0.708 nan 8.310 nan 0.000 0.568 8 G N -0.278 108.555 108.800 0.055 0.000 2.606 8 G HA2 0.504 4.463 3.960 -0.001 0.000 0.252 8 G HA3 0.504 4.463 3.960 -0.001 0.000 0.252 8 G C 0.252 175.181 174.900 0.048 0.000 1.206 8 G CA -0.484 44.643 45.100 0.044 0.000 0.861 8 G HN 1.221 nan 8.290 nan 0.000 0.561 9 A N 0.105 122.949 122.820 0.039 0.000 2.507 9 A HA 0.465 4.784 4.320 -0.001 0.000 0.235 9 A C 0.433 178.041 177.584 0.039 0.000 1.070 9 A CA 0.404 52.466 52.037 0.042 0.000 0.768 9 A CB 0.220 19.235 19.000 0.025 0.000 1.011 9 A HN 0.668 nan 8.150 nan 0.000 0.502 10 E N -0.157 120.075 120.200 0.053 0.000 2.367 10 E HA 0.544 4.893 4.350 -0.001 0.000 0.273 10 E C -1.655 174.983 176.600 0.064 0.000 0.903 10 E CA -0.785 55.645 56.400 0.049 0.000 0.764 10 E CB 2.366 32.097 29.700 0.051 0.000 1.252 10 E HN 0.405 nan 8.360 nan 0.000 0.446 11 V N 2.575 122.527 119.914 0.063 0.000 2.448 11 V HA 0.499 4.619 4.120 -0.001 0.000 0.295 11 V C -0.437 175.722 176.094 0.107 0.000 1.025 11 V CA -0.809 61.553 62.300 0.103 0.000 0.859 11 V CB 1.473 33.353 31.823 0.095 0.000 0.988 11 V HN 0.492 nan 8.190 nan 0.000 0.431 12 K N 3.096 123.566 120.400 0.117 0.000 2.502 12 K HA 0.550 4.869 4.320 -0.001 0.000 0.257 12 K C -1.105 175.544 176.600 0.083 0.000 0.938 12 K CA -0.958 55.379 56.287 0.085 0.000 0.819 12 K CB 2.825 35.359 32.500 0.056 0.000 1.333 12 K HN 0.456 nan 8.250 nan 0.000 0.434 13 K N 1.769 122.204 120.400 0.058 0.000 2.258 13 K HA 0.270 4.589 4.320 -0.001 0.000 0.264 13 K C -2.297 174.318 176.600 0.025 0.000 1.007 13 K CA -1.652 54.657 56.287 0.037 0.000 0.941 13 K CB 0.056 32.569 32.500 0.022 0.000 0.966 13 K HN 0.284 nan 8.250 nan 0.000 0.480 14 P HA -0.067 nan 4.420 nan 0.000 0.269 14 P C 0.736 178.038 177.300 0.003 0.000 1.217 14 P CA 0.555 63.661 63.100 0.010 0.000 0.783 14 P CB 0.321 32.022 31.700 0.001 0.000 0.898 15 G N -0.591 108.210 108.800 0.001 0.000 2.245 15 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.264 15 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.264 15 G C 0.591 175.486 174.900 -0.009 0.000 0.985 15 G CA 0.442 45.538 45.100 -0.007 0.000 0.625 15 G HN 0.865 nan 8.290 nan 0.000 0.536 16 A N -0.404 122.414 122.820 -0.003 0.000 2.529 16 A HA 0.941 5.261 4.320 -0.001 0.000 0.269 16 A C 0.845 178.419 177.584 -0.016 0.000 1.509 16 A CA 1.046 53.079 52.037 -0.007 0.000 0.857 16 A CB 0.657 19.659 19.000 0.002 0.000 1.531 16 A HN 2.130 nan 8.150 nan 0.000 0.541 17 S N -2.473 113.213 115.700 -0.023 0.000 2.579 17 S HA 0.695 5.165 4.470 -0.001 0.000 0.272 17 S C -1.181 173.392 174.600 -0.044 0.000 1.141 17 S CA -0.145 58.030 58.200 -0.041 0.000 0.843 17 S CB 1.224 64.391 63.200 -0.054 0.000 1.122 17 S HN 1.631 nan 8.310 nan 0.000 0.468 18 V N -0.073 119.799 119.914 -0.069 0.000 2.888 18 V HA 0.650 4.770 4.120 -0.001 0.000 0.309 18 V C -0.868 175.162 176.094 -0.107 0.000 1.114 18 V CA -0.849 61.409 62.300 -0.070 0.000 0.940 18 V CB 1.939 33.730 31.823 -0.054 0.000 1.021 18 V HN 0.969 nan 8.190 nan 0.000 0.426 19 K N 2.237 122.589 120.400 -0.080 0.000 2.367 19 K HA 0.659 4.979 4.320 -0.001 0.000 0.263 19 K C -1.253 175.348 176.600 0.002 0.000 1.000 19 K CA -0.424 55.817 56.287 -0.077 0.000 0.891 19 K CB 1.978 34.415 32.500 -0.106 0.000 1.117 19 K HN 0.617 nan 8.250 nan 0.000 0.443 20 V N 2.767 122.668 119.914 -0.022 0.000 2.509 20 V HA 0.183 4.302 4.120 -0.001 0.000 0.284 20 V C 0.410 176.622 176.094 0.197 0.000 1.047 20 V CA -0.448 61.890 62.300 0.063 0.000 0.952 20 V CB 1.514 33.345 31.823 0.013 0.000 0.988 20 V HN 0.830 nan 8.190 nan 0.000 0.469 21 S N 4.047 119.875 115.700 0.212 0.000 2.565 21 S HA 0.541 5.011 4.470 -0.001 0.000 0.290 21 S C -0.578 174.099 174.600 0.129 0.000 1.150 21 S CA -0.602 57.664 58.200 0.109 0.000 1.058 21 S CB 1.534 64.788 63.200 0.090 0.000 1.032 21 S HN 0.979 nan 8.310 nan 0.000 0.510 22 c N 5.309 123.932 118.600 0.037 0.000 3.078 22 c HA 0.498 5.067 4.570 -0.001 0.000 0.320 22 c C -0.818 173.233 174.090 -0.064 0.000 1.039 22 c CA -0.701 55.654 56.329 0.044 0.000 1.386 22 c CB -0.770 41.778 42.510 0.064 0.000 1.836 22 c HN 1.002 nan 8.230 nan 0.000 0.514 23 K N 4.239 124.581 120.400 -0.096 0.000 2.227 23 K HA 0.704 5.023 4.320 -0.001 0.000 0.280 23 K C 0.116 176.655 176.600 -0.103 0.000 1.041 23 K CA -0.084 56.101 56.287 -0.170 0.000 0.905 23 K CB 1.488 33.892 32.500 -0.159 0.000 1.068 23 K HN 0.633 nan 8.250 nan 0.000 0.470 24 A N 2.221 124.960 122.820 -0.135 0.000 2.279 24 A HA 0.620 4.940 4.320 -0.001 0.000 0.303 24 A C -0.196 177.309 177.584 -0.132 0.000 1.108 24 A CA -0.469 51.555 52.037 -0.022 0.000 0.830 24 A CB 0.852 19.941 19.000 0.148 0.000 1.106 24 A HN 0.859 nan 8.150 nan 0.000 0.493 25 S N -1.047 114.622 115.700 -0.052 0.000 2.588 25 S HA 0.642 5.112 4.470 -0.001 0.000 0.269 25 S C 0.329 174.965 174.600 0.060 0.000 1.157 25 S CA 0.374 58.538 58.200 -0.060 0.000 0.824 25 S CB 0.950 64.135 63.200 -0.026 0.000 1.126 25 S HN 2.683 nan 8.310 nan 0.000 0.464 26 G N 0.186 109.013 108.800 0.045 0.000 2.176 26 G HA2 -0.109 3.851 3.960 -0.001 0.000 0.253 26 G HA3 -0.109 3.851 3.960 -0.001 0.000 0.253 26 G C -0.213 174.822 174.900 0.226 0.000 0.979 26 G CA 1.082 46.256 45.100 0.124 0.000 0.641 26 G HN 2.229 nan 8.290 nan 0.000 0.530 27 Y N -3.094 117.227 120.300 0.034 0.000 2.713 27 Y HA 0.654 5.203 4.550 -0.001 0.000 0.335 27 Y C -0.030 175.950 175.900 0.134 0.000 1.222 27 Y CA -0.740 57.402 58.100 0.069 0.000 1.061 27 Y CB 0.311 38.774 38.460 0.005 0.000 1.314 27 Y HN 0.104 nan 8.280 nan 0.000 0.453 28 T N 3.968 118.664 114.554 0.237 0.000 3.182 28 T HA 0.037 4.386 4.350 -0.001 0.000 0.274 28 T C 0.718 175.506 174.700 0.147 0.000 0.997 28 T CA 0.171 62.353 62.100 0.138 0.000 1.082 28 T CB -0.857 68.108 68.868 0.162 0.000 1.005 28 T HN 0.622 nan 8.240 nan 0.000 0.688 29 F N 3.620 123.384 119.950 -0.309 0.000 2.101 29 F HA -0.320 4.206 4.527 -0.001 0.000 0.298 29 F C 2.416 178.246 175.800 0.051 0.000 1.076 29 F CA 2.428 60.280 58.000 -0.247 0.000 1.248 29 F CB -0.629 38.218 39.000 -0.255 0.000 0.999 29 F HN 0.548 nan 8.300 nan 0.000 0.488 30 T N -3.597 110.980 114.554 0.038 0.000 3.085 30 T HA -0.028 4.321 4.350 -0.001 0.000 0.263 30 T C 1.921 176.589 174.700 -0.053 0.000 1.127 30 T CA 0.952 63.017 62.100 -0.059 0.000 1.103 30 T CB -0.362 68.522 68.868 0.027 0.000 0.921 30 T HN 0.230 nan 8.240 nan 0.000 0.510 31 S N 0.359 116.064 115.700 0.008 0.000 2.561 31 S HA 0.241 4.711 4.470 -0.001 0.000 0.225 31 S C -0.441 173.886 174.600 -0.455 0.000 0.977 31 S CA -0.040 58.041 58.200 -0.199 0.000 0.926 31 S CB -0.198 62.850 63.200 -0.253 0.000 0.769 31 S HN 0.678 nan 8.310 nan 0.000 0.533 32 Y N -1.580 118.723 120.300 0.005 0.000 2.553 32 Y HA 0.468 5.017 4.550 -0.001 0.000 0.347 32 Y C -0.651 175.246 175.900 -0.005 0.000 1.019 32 Y CA -1.726 56.362 58.100 -0.021 0.000 1.032 32 Y CB 0.690 39.089 38.460 -0.102 0.000 1.284 32 Y HN 0.026 nan 8.280 nan 0.000 0.466 33 W N 2.100 123.293 121.300 -0.180 0.000 2.215 33 W HA 0.535 5.195 4.660 -0.001 0.000 0.342 33 W C -0.195 176.188 176.519 -0.226 0.000 1.237 33 W CA -0.903 56.321 57.345 -0.202 0.000 1.283 33 W CB 0.628 29.946 29.460 -0.238 0.000 1.131 33 W HN 0.273 nan 8.180 nan 0.000 0.606 34 M N 2.418 122.012 119.600 -0.010 0.000 2.294 34 M HA 0.294 4.774 4.480 -0.001 0.000 0.335 34 M C -0.710 175.476 176.300 -0.190 0.000 1.079 34 M CA -0.362 54.832 55.300 -0.178 0.000 0.982 34 M CB 1.213 33.702 32.600 -0.184 0.000 1.651 34 M HN 0.242 nan 8.290 nan 0.000 0.437 35 Q N 3.304 122.838 119.800 -0.443 0.000 2.282 35 Q HA 0.399 4.739 4.340 -0.001 0.000 0.260 35 Q C -1.727 173.925 176.000 -0.581 0.000 0.964 35 Q CA 0.081 55.626 55.803 -0.430 0.000 0.880 35 Q CB 1.566 29.763 28.738 -0.902 0.000 1.286 35 Q HN 0.825 nan 8.270 nan 0.000 0.445 36 W N 1.773 122.964 121.300 -0.181 0.000 2.411 36 W HA 0.541 5.200 4.660 -0.001 0.000 0.317 36 W C -0.619 175.829 176.519 -0.117 0.000 1.030 36 W CA -0.531 56.730 57.345 -0.140 0.000 1.239 36 W CB 1.417 30.776 29.460 -0.168 0.000 1.304 36 W HN 0.179 nan 8.180 nan 0.000 0.437 37 V N 3.249 123.316 119.914 0.255 0.000 2.715 37 V HA 0.551 4.670 4.120 -0.001 0.000 0.310 37 V C -0.272 176.032 176.094 0.350 0.000 1.054 37 V CA -1.535 60.952 62.300 0.312 0.000 0.928 37 V CB 1.737 33.852 31.823 0.486 0.000 1.007 37 V HN 0.424 nan 8.190 nan 0.000 0.437 38 K N 2.974 123.510 120.400 0.226 0.000 2.259 38 K HA 0.639 4.959 4.320 -0.001 0.000 0.252 38 K C -1.043 175.624 176.600 0.112 0.000 0.936 38 K CA -0.651 55.695 56.287 0.098 0.000 0.810 38 K CB 2.228 34.765 32.500 0.062 0.000 1.143 38 K HN 0.742 nan 8.250 nan 0.000 0.427 39 Q N 3.024 122.817 119.800 -0.012 0.000 2.490 39 Q HA 0.355 4.694 4.340 -0.001 0.000 0.255 39 Q C -1.210 174.770 176.000 -0.033 0.000 0.997 39 Q CA -0.606 55.233 55.803 0.061 0.000 0.709 39 Q CB 1.764 30.610 28.738 0.180 0.000 1.255 39 Q HN 0.843 nan 8.270 nan 0.000 0.486 40 A N 4.476 127.302 122.820 0.010 0.000 2.483 40 A HA 0.373 4.692 4.320 -0.001 0.000 0.238 40 A C -2.275 175.321 177.584 0.021 0.000 1.070 40 A CA -0.850 51.191 52.037 0.007 0.000 0.770 40 A CB -0.194 18.839 19.000 0.055 0.000 1.008 40 A HN 0.503 nan 8.150 nan 0.000 0.497 41 P HA 0.247 nan 4.420 nan 0.000 0.263 41 P C 1.083 178.411 177.300 0.047 0.000 1.195 41 P CA 1.724 64.845 63.100 0.034 0.000 0.762 41 P CB 0.608 32.335 31.700 0.046 0.000 0.799 42 G N 1.727 110.556 108.800 0.047 0.000 2.304 42 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.252 42 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.252 42 G C 0.364 175.296 174.900 0.053 0.000 1.014 42 G CA -0.098 45.032 45.100 0.049 0.000 0.619 42 G HN 0.562 nan 8.290 nan 0.000 0.525 43 Q N 0.472 120.307 119.800 0.059 0.000 2.173 43 Q HA 0.576 4.915 4.340 -0.001 0.000 0.186 43 Q C 1.010 177.058 176.000 0.079 0.000 1.018 43 Q CA -0.016 55.828 55.803 0.069 0.000 1.064 43 Q CB 0.500 29.285 28.738 0.078 0.000 1.130 43 Q HN 0.472 nan 8.270 nan 0.000 0.553 44 G N -0.316 108.540 108.800 0.094 0.000 2.583 44 G HA2 0.534 4.493 3.960 -0.001 0.000 0.280 44 G HA3 0.534 4.493 3.960 -0.001 0.000 0.280 44 G C -0.463 174.523 174.900 0.145 0.000 1.376 44 G CA -0.843 44.320 45.100 0.105 0.000 1.043 44 G HN 0.330 nan 8.290 nan 0.000 0.538 45 L N -0.168 121.155 121.223 0.166 0.000 2.397 45 L HA 0.445 4.784 4.340 -0.001 0.000 0.271 45 L C 0.192 177.224 176.870 0.270 0.000 1.148 45 L CA 0.016 54.998 54.840 0.236 0.000 0.825 45 L CB 0.987 43.199 42.059 0.255 0.000 1.117 45 L HN 0.471 nan 8.230 nan 0.000 0.456 46 E N 1.528 121.912 120.200 0.306 0.000 2.274 46 E HA 0.141 4.490 4.350 -0.001 0.000 0.269 46 E C -1.665 175.142 176.600 0.345 0.000 0.891 46 E CA -0.740 55.863 56.400 0.338 0.000 0.784 46 E CB 1.606 31.509 29.700 0.339 0.000 1.225 46 E HN 0.454 nan 8.360 nan 0.000 0.412 47 W N 6.571 128.010 121.300 0.232 0.000 2.303 47 W HA 0.118 4.778 4.660 -0.001 0.000 0.318 47 W C 0.189 176.766 176.519 0.097 0.000 1.362 47 W CA 0.199 57.654 57.345 0.183 0.000 1.234 47 W CB 0.550 30.151 29.460 0.236 0.000 1.248 47 W HN 0.706 nan 8.180 nan 0.000 0.546 48 M N 4.493 123.634 119.600 -0.764 0.000 2.557 48 M HA 0.354 4.833 4.480 -0.001 0.000 0.262 48 M C 1.068 176.719 176.300 -1.083 0.000 1.168 48 M CA 1.139 55.876 55.300 -0.938 0.000 1.194 48 M CB -0.058 32.068 32.600 -0.789 0.000 1.311 48 M HN 0.535 nan 8.290 nan 0.000 0.489 49 G N 0.563 108.599 108.800 -1.273 0.000 2.342 49 G HA2 0.424 4.383 3.960 -0.001 0.000 0.297 49 G HA3 0.424 4.383 3.960 -0.001 0.000 0.297 49 G C -2.082 172.714 174.900 -0.174 0.000 1.313 49 G CA -0.768 43.782 45.100 -0.917 0.000 0.830 49 G HN 0.320 nan 8.290 nan 0.000 0.506 50 E N -1.363 118.863 120.200 0.043 0.000 2.383 50 E HA 0.772 5.121 4.350 -0.001 0.000 0.275 50 E C -1.708 174.888 176.600 -0.008 0.000 0.918 50 E CA -1.031 55.529 56.400 0.266 0.000 0.764 50 E CB 2.991 33.110 29.700 0.698 0.000 1.252 50 E HN 0.688 nan 8.360 nan 0.000 0.449 51 I N 1.300 121.859 120.570 -0.018 0.000 2.656 51 I HA 0.260 4.430 4.170 -0.001 0.000 0.292 51 I C -1.765 174.049 176.117 -0.506 0.000 1.144 51 I CA -0.730 60.415 61.300 -0.258 0.000 1.038 51 I CB 2.118 40.053 38.000 -0.108 0.000 1.244 51 I HN 0.618 nan 8.210 nan 0.000 0.420 52 D N 9.135 129.056 120.400 -0.798 0.000 2.467 52 D HA 0.317 4.956 4.640 -0.001 0.000 0.220 52 D C -1.748 174.279 176.300 -0.455 0.000 1.103 52 D CA -2.395 50.975 54.000 -1.049 0.000 0.886 52 D CB 1.510 41.605 40.800 -1.176 0.000 1.025 52 D HN 0.261 nan 8.370 nan 0.000 0.514 53 P HA -0.175 nan 4.420 nan 0.000 0.223 53 P C 1.208 178.439 177.300 -0.114 0.000 1.144 53 P CA 0.787 63.753 63.100 -0.224 0.000 0.783 53 P CB 0.233 31.640 31.700 -0.488 0.000 0.771 54 S N 0.948 116.569 115.700 -0.132 0.000 2.362 54 S HA -0.119 4.350 4.470 -0.001 0.000 0.221 54 S C 1.465 176.048 174.600 -0.029 0.000 1.032 54 S CA 1.370 59.539 58.200 -0.053 0.000 0.973 54 S CB -1.010 62.166 63.200 -0.040 0.000 0.849 54 S HN 0.187 nan 8.310 nan 0.000 0.465 55 D N -0.928 119.445 120.400 -0.045 0.000 2.469 55 D HA 0.320 4.959 4.640 -0.001 0.000 0.213 55 D C 0.384 176.682 176.300 -0.003 0.000 1.135 55 D CA 0.405 54.399 54.000 -0.010 0.000 0.834 55 D CB -0.059 40.743 40.800 0.004 0.000 1.009 55 D HN 0.238 nan 8.370 nan 0.000 0.507 56 S N -1.015 114.660 115.700 -0.042 0.000 3.482 56 S HA -0.243 4.227 4.470 -0.001 0.000 0.294 56 S C -0.193 174.387 174.600 -0.034 0.000 1.244 56 S CA 0.173 58.350 58.200 -0.039 0.000 0.911 56 S CB -2.423 60.778 63.200 0.002 0.000 1.070 56 S HN 0.708 nan 8.310 nan 0.000 0.614 57 Y N 2.740 122.925 120.300 -0.191 0.000 2.346 57 Y HA 0.520 5.069 4.550 -0.001 0.000 0.330 57 Y C 0.551 176.315 175.900 -0.227 0.000 1.178 57 Y CA 0.691 58.694 58.100 -0.162 0.000 1.331 57 Y CB 0.756 39.130 38.460 -0.143 0.000 1.253 57 Y HN 0.297 nan 8.280 nan 0.000 0.529 58 T N 2.602 116.592 114.554 -0.940 0.000 2.926 58 T HA 0.493 4.843 4.350 -0.001 0.000 0.289 58 T C -1.222 172.857 174.700 -1.036 0.000 1.054 58 T CA -1.126 60.448 62.100 -0.877 0.000 1.015 58 T CB 1.755 70.265 68.868 -0.597 0.000 1.167 58 T HN 0.673 nan 8.240 nan 0.000 0.526 59 N N 0.120 118.428 118.700 -0.653 0.000 2.616 59 N HA 0.316 5.055 4.740 -0.001 0.000 0.281 59 N C -2.162 173.245 175.510 -0.172 0.000 1.145 59 N CA -0.533 52.406 53.050 -0.186 0.000 0.919 59 N CB 0.943 39.546 38.487 0.193 0.000 1.509 59 N HN 0.740 nan 8.380 nan 0.000 0.537 60 Y N 0.668 120.975 120.300 0.011 0.000 2.496 60 Y HA 0.416 4.965 4.550 -0.001 0.000 0.331 60 Y C 1.141 177.007 175.900 -0.056 0.000 1.140 60 Y CA -1.072 56.954 58.100 -0.123 0.000 1.166 60 Y CB 0.873 39.282 38.460 -0.085 0.000 1.249 60 Y HN 0.431 nan 8.280 nan 0.000 0.479 61 N N 2.201 120.851 118.700 -0.084 0.000 2.440 61 N HA -0.074 4.666 4.740 -0.001 0.000 0.265 61 N C 0.634 176.296 175.510 0.253 0.000 1.239 61 N CA 0.353 53.512 53.050 0.182 0.000 0.909 61 N CB 0.774 39.406 38.487 0.242 0.000 1.066 61 N HN 0.764 nan 8.380 nan 0.000 0.474 62 Q N 2.746 122.691 119.800 0.241 0.000 2.404 62 Q HA -0.260 4.080 4.340 -0.001 0.000 0.214 62 Q C 0.996 177.043 176.000 0.078 0.000 0.992 62 Q CA 1.370 57.265 55.803 0.153 0.000 0.899 62 Q CB -0.194 28.628 28.738 0.140 0.000 0.921 62 Q HN 0.736 nan 8.270 nan 0.000 0.453 63 K N -0.367 120.073 120.400 0.066 0.000 2.361 63 K HA 0.050 4.370 4.320 -0.001 0.000 0.194 63 K C 0.725 177.150 176.600 -0.291 0.000 1.032 63 K CA 0.115 56.331 56.287 -0.117 0.000 1.048 63 K CB 0.379 32.771 32.500 -0.181 0.000 0.842 63 K HN 0.069 nan 8.250 nan 0.000 0.526 64 F N 2.139 122.081 119.950 -0.012 0.000 2.678 64 F HA 0.228 4.755 4.527 -0.001 0.000 0.305 64 F C 0.324 176.039 175.800 -0.143 0.000 1.090 64 F CA -0.631 57.340 58.000 -0.049 0.000 1.272 64 F CB 0.683 39.665 39.000 -0.031 0.000 1.060 64 F HN -0.104 nan 8.300 nan 0.000 0.576 65 K N 0.697 121.079 120.400 -0.031 0.000 2.383 65 K HA 0.387 4.706 4.320 -0.001 0.000 0.286 65 K C 1.007 177.485 176.600 -0.203 0.000 1.051 65 K CA 0.877 57.025 56.287 -0.233 0.000 0.974 65 K CB 0.331 32.746 32.500 -0.142 0.000 0.968 65 K HN 0.309 nan 8.250 nan 0.000 0.475 66 G N 3.426 112.062 108.800 -0.274 0.000 2.141 66 G HA2 -0.290 3.670 3.960 -0.001 0.000 0.231 66 G HA3 -0.290 3.670 3.960 -0.001 0.000 0.231 66 G C 0.405 175.226 174.900 -0.132 0.000 0.984 66 G CA 0.601 45.594 45.100 -0.178 0.000 0.660 66 G HN 0.787 nan 8.290 nan 0.000 0.525 67 K N -0.804 119.521 120.400 -0.126 0.000 2.567 67 K HA 0.739 5.059 4.320 -0.001 0.000 0.199 67 K C 1.014 177.566 176.600 -0.079 0.000 1.412 67 K CA 1.193 57.441 56.287 -0.065 0.000 1.020 67 K CB 0.374 32.875 32.500 0.002 0.000 1.487 67 K HN 1.110 nan 8.250 nan 0.000 0.531 68 A N 0.620 123.382 122.820 -0.097 0.000 2.340 68 A HA 0.700 5.020 4.320 -0.001 0.000 0.331 68 A C -1.057 176.436 177.584 -0.151 0.000 1.140 68 A CA -0.552 51.410 52.037 -0.126 0.000 0.801 68 A CB 1.707 20.654 19.000 -0.088 0.000 1.234 68 A HN 0.173 nan 8.150 nan 0.000 0.469 69 T N 2.491 116.977 114.554 -0.112 0.000 2.937 69 T HA 0.478 4.828 4.350 -0.001 0.000 0.297 69 T C -0.726 173.954 174.700 -0.034 0.000 0.991 69 T CA -0.231 61.853 62.100 -0.027 0.000 0.990 69 T CB 0.590 69.410 68.868 -0.079 0.000 0.991 69 T HN 0.479 nan 8.240 nan 0.000 0.440 70 L N 4.146 125.413 121.223 0.073 0.000 2.289 70 L HA 0.754 5.094 4.340 -0.001 0.000 0.285 70 L C 0.557 177.431 176.870 0.007 0.000 1.049 70 L CA -0.675 54.126 54.840 -0.065 0.000 0.804 70 L CB 1.366 43.335 42.059 -0.150 0.000 1.195 70 L HN 0.776 nan 8.230 nan 0.000 0.428 71 T N -0.089 114.501 114.554 0.060 0.000 2.868 71 T HA 0.755 5.105 4.350 -0.001 0.000 0.306 71 T C -0.573 174.257 174.700 0.217 0.000 1.224 71 T CA -0.776 61.392 62.100 0.113 0.000 1.012 71 T CB 2.050 70.977 68.868 0.099 0.000 1.221 71 T HN 0.377 nan 8.240 nan 0.000 0.499 72 V N -1.668 118.371 119.914 0.209 0.000 3.102 72 V HA 0.821 4.941 4.120 -0.001 0.000 0.312 72 V C -1.383 174.850 176.094 0.233 0.000 1.135 72 V CA -0.865 61.593 62.300 0.264 0.000 1.022 72 V CB 2.199 34.202 31.823 0.300 0.000 1.056 72 V HN 1.067 nan 8.190 nan 0.000 0.436 73 D N 1.429 121.935 120.400 0.177 0.000 2.378 73 D HA 0.233 4.872 4.640 -0.001 0.000 0.265 73 D C 1.236 177.537 176.300 0.002 0.000 1.229 73 D CA 0.455 54.518 54.000 0.105 0.000 0.914 73 D CB 1.834 42.718 40.800 0.140 0.000 1.140 73 D HN 0.918 nan 8.370 nan 0.000 0.516 74 T N -0.463 114.145 114.554 0.089 0.000 2.803 74 T HA -0.238 4.111 4.350 -0.001 0.000 0.269 74 T C 1.932 176.619 174.700 -0.022 0.000 1.052 74 T CA 1.718 63.872 62.100 0.090 0.000 1.136 74 T CB -0.202 68.743 68.868 0.128 0.000 0.864 74 T HN 0.272 nan 8.240 nan 0.000 0.467 75 S N 2.104 117.793 115.700 -0.018 0.000 2.419 75 S HA -0.117 4.352 4.470 -0.001 0.000 0.233 75 S C 1.969 176.524 174.600 -0.076 0.000 1.016 75 S CA 1.436 59.617 58.200 -0.032 0.000 0.974 75 S CB -1.063 62.130 63.200 -0.010 0.000 0.786 75 S HN 0.829 nan 8.310 nan 0.000 0.492 76 T N -2.732 111.749 114.554 -0.122 0.000 3.084 76 T HA 0.405 4.754 4.350 -0.001 0.000 0.270 76 T C 0.335 174.835 174.700 -0.333 0.000 1.008 76 T CA 0.247 62.247 62.100 -0.165 0.000 0.900 76 T CB -0.201 68.604 68.868 -0.104 0.000 1.084 76 T HN 0.269 nan 8.240 nan 0.000 0.538 77 S N 1.344 116.742 115.700 -0.503 0.000 3.484 77 S HA -0.117 4.353 4.470 -0.001 0.000 0.384 77 S C -0.036 173.796 174.600 -1.279 0.000 0.932 77 S CA 0.734 58.246 58.200 -1.147 0.000 1.293 77 S CB -1.904 60.852 63.200 -0.740 0.000 0.919 77 S HN 0.850 nan 8.310 nan 0.000 0.540 78 T N 1.015 114.979 114.554 -0.983 0.000 2.952 78 T HA 0.724 5.074 4.350 -0.001 0.000 0.305 78 T C -0.041 174.453 174.700 -0.342 0.000 1.064 78 T CA -0.040 61.692 62.100 -0.613 0.000 1.008 78 T CB 1.982 70.524 68.868 -0.543 0.000 1.078 78 T HN 0.621 nan 8.240 nan 0.000 0.459 79 A N 2.156 124.919 122.820 -0.094 0.000 2.295 79 A HA 0.866 5.185 4.320 -0.001 0.000 0.318 79 A C -1.613 175.956 177.584 -0.025 0.000 1.134 79 A CA -0.549 51.597 52.037 0.181 0.000 0.827 79 A CB 0.599 19.875 19.000 0.461 0.000 1.136 79 A HN 0.775 nan 8.150 nan 0.000 0.493 80 Y N -0.009 120.424 120.300 0.221 0.000 2.421 80 Y HA 0.543 5.092 4.550 -0.001 0.000 0.339 80 Y C -0.108 175.609 175.900 -0.305 0.000 0.996 80 Y CA -0.489 57.606 58.100 -0.008 0.000 1.046 80 Y CB 2.253 40.697 38.460 -0.026 0.000 1.226 80 Y HN 0.754 nan 8.280 nan 0.000 0.445 81 M N 3.642 122.969 119.600 -0.454 0.000 2.321 81 M HA 0.517 4.996 4.480 -0.001 0.000 0.315 81 M C -1.499 174.553 176.300 -0.413 0.000 1.052 81 M CA -0.429 54.429 55.300 -0.736 0.000 0.936 81 M CB 1.800 33.522 32.600 -1.464 0.000 1.639 81 M HN 0.838 nan 8.290 nan 0.000 0.433 82 E N 5.221 125.239 120.200 -0.303 0.000 2.191 82 E HA 0.521 4.870 4.350 -0.001 0.000 0.263 82 E C -1.982 174.488 176.600 -0.217 0.000 0.881 82 E CA -0.601 55.664 56.400 -0.224 0.000 0.757 82 E CB 1.615 31.218 29.700 -0.161 0.000 1.147 82 E HN 0.800 nan 8.360 nan 0.000 0.414 83 L N 3.275 124.369 121.223 -0.216 0.000 2.317 83 L HA 0.512 4.852 4.340 -0.001 0.000 0.281 83 L C -0.082 176.721 176.870 -0.110 0.000 1.024 83 L CA -0.490 54.247 54.840 -0.171 0.000 0.810 83 L CB 1.765 43.694 42.059 -0.216 0.000 1.240 83 L HN 0.580 nan 8.230 nan 0.000 0.427 84 S N -0.176 115.477 115.700 -0.080 0.000 2.632 84 S HA 0.582 5.051 4.470 -0.001 0.000 0.289 84 S C -0.192 174.384 174.600 -0.040 0.000 1.115 84 S CA -0.539 57.625 58.200 -0.061 0.000 0.889 84 S CB 1.853 65.012 63.200 -0.067 0.000 1.116 84 S HN 0.580 nan 8.310 nan 0.000 0.486 85 S N 0.268 115.949 115.700 -0.031 0.000 3.628 85 S HA -0.125 4.345 4.470 -0.001 0.000 0.373 85 S C 0.199 174.794 174.600 -0.008 0.000 0.968 85 S CA 0.376 58.564 58.200 -0.021 0.000 1.215 85 S CB -2.176 61.008 63.200 -0.027 0.000 0.912 85 S HN 0.694 nan 8.310 nan 0.000 0.495 86 L N 0.791 122.013 121.223 -0.001 0.000 2.483 86 L HA 0.318 4.658 4.340 -0.001 0.000 0.275 86 L C 1.146 178.030 176.870 0.023 0.000 1.220 86 L CA 0.543 55.395 54.840 0.020 0.000 0.833 86 L CB 0.283 42.359 42.059 0.028 0.000 1.102 86 L HN 0.400 nan 8.230 nan 0.000 0.490 87 R N 0.354 120.878 120.500 0.039 0.000 2.795 87 R HA 0.275 4.614 4.340 -0.001 0.000 0.268 87 R C 0.578 176.907 176.300 0.048 0.000 1.041 87 R CA -0.835 55.284 56.100 0.032 0.000 0.927 87 R CB 1.454 31.767 30.300 0.022 0.000 1.235 87 R HN 0.468 nan 8.270 nan 0.000 0.463 88 S N 0.927 116.649 115.700 0.036 0.000 2.383 88 S HA -0.164 4.306 4.470 -0.001 0.000 0.229 88 S C 1.443 176.079 174.600 0.061 0.000 1.030 88 S CA 1.337 59.563 58.200 0.043 0.000 1.002 88 S CB -0.079 63.135 63.200 0.023 0.000 0.829 88 S HN 0.432 nan 8.310 nan 0.000 0.467 89 E N 1.251 121.485 120.200 0.056 0.000 2.130 89 E HA -0.154 4.195 4.350 -0.001 0.000 0.196 89 E C 1.236 177.901 176.600 0.109 0.000 0.998 89 E CA 0.951 57.392 56.400 0.068 0.000 0.806 89 E CB -0.450 29.280 29.700 0.050 0.000 0.738 89 E HN 0.454 nan 8.360 nan 0.000 0.459 90 D N 0.461 120.940 120.400 0.130 0.000 2.403 90 D HA -0.061 4.578 4.640 -0.001 0.000 0.227 90 D C 0.006 176.442 176.300 0.228 0.000 0.995 90 D CA 0.489 54.617 54.000 0.213 0.000 0.928 90 D CB -0.251 40.660 40.800 0.186 0.000 0.887 90 D HN -0.001 nan 8.370 nan 0.000 0.529 91 T N 1.202 115.841 114.554 0.142 0.000 2.752 91 T HA 0.496 4.845 4.350 -0.001 0.000 0.295 91 T C 0.204 174.920 174.700 0.027 0.000 0.923 91 T CA -0.125 62.041 62.100 0.111 0.000 1.112 91 T CB 0.910 69.840 68.868 0.104 0.000 0.884 91 T HN 0.138 nan 8.240 nan 0.000 0.525 92 A N 3.228 125.998 122.820 -0.085 0.000 2.515 92 A HA 0.623 4.942 4.320 -0.001 0.000 0.292 92 A C -1.171 176.139 177.584 -0.456 0.000 1.065 92 A CA -0.756 51.114 52.037 -0.279 0.000 0.641 92 A CB 0.762 19.526 19.000 -0.393 0.000 1.306 92 A HN 0.529 nan 8.150 nan 0.000 0.441 93 V N 1.000 120.659 119.914 -0.424 0.000 2.465 93 V HA 0.425 4.544 4.120 -0.001 0.000 0.279 93 V C -1.061 174.658 176.094 -0.624 0.000 1.045 93 V CA 0.088 62.129 62.300 -0.431 0.000 0.938 93 V CB 0.700 32.280 31.823 -0.405 0.000 0.986 93 V HN 0.657 nan 8.190 nan 0.000 0.467 94 Y N 4.268 124.455 120.300 -0.188 0.000 2.331 94 Y HA 0.555 5.105 4.550 -0.001 0.000 0.338 94 Y C -0.300 175.578 175.900 -0.038 0.000 0.992 94 Y CA -0.408 57.669 58.100 -0.039 0.000 1.121 94 Y CB 1.252 39.759 38.460 0.079 0.000 1.184 94 Y HN 0.520 nan 8.280 nan 0.000 0.469 95 Y N 2.022 122.544 120.300 0.370 0.000 2.409 95 Y HA 0.544 5.094 4.550 -0.001 0.000 0.339 95 Y C -0.054 175.881 175.900 0.058 0.000 1.033 95 Y CA -1.163 57.097 58.100 0.267 0.000 1.094 95 Y CB 1.512 40.199 38.460 0.378 0.000 1.210 95 Y HN 0.678 nan 8.280 nan 0.000 0.456 96 c N 1.129 119.674 118.600 -0.091 0.000 2.408 96 c HA 0.999 5.569 4.570 -0.001 0.000 0.321 96 c C -0.322 173.442 174.090 -0.544 0.000 1.245 96 c CA -0.698 55.130 56.329 -0.835 0.000 1.523 96 c CB -0.076 41.584 42.510 -1.417 0.000 2.178 96 c HN 0.965 nan 8.230 nan 0.000 0.488 97 A N 3.913 126.282 122.820 -0.752 0.000 2.475 97 A HA 0.825 5.145 4.320 -0.001 0.000 0.301 97 A C -0.439 176.742 177.584 -0.671 0.000 1.059 97 A CA -0.653 50.889 52.037 -0.825 0.000 0.710 97 A CB 1.150 19.158 19.000 -1.653 0.000 1.288 97 A HN 1.021 nan 8.150 nan 0.000 0.408 98 R N 1.328 121.520 120.500 -0.513 0.000 2.491 98 R HA 0.106 4.445 4.340 -0.001 0.000 0.283 98 R C -0.468 175.601 176.300 -0.385 0.000 1.072 98 R CA -0.168 55.677 56.100 -0.426 0.000 1.048 98 R CB 0.333 30.322 30.300 -0.517 0.000 0.983 98 R HN 0.839 nan 8.270 nan 0.000 0.450 99 N N 2.065 120.585 118.700 -0.299 0.000 2.515 99 N HA 0.222 4.962 4.740 -0.001 0.000 0.279 99 N C -1.181 174.098 175.510 -0.385 0.000 1.164 99 N CA -0.110 52.777 53.050 -0.272 0.000 0.982 99 N CB 0.851 39.160 38.487 -0.297 0.000 1.170 99 N HN 0.444 nan 8.380 nan 0.000 0.474 100 R N 1.217 121.366 120.500 -0.584 0.000 2.626 100 R HA 0.249 4.588 4.340 -0.001 0.000 0.274 100 R C -1.707 174.164 176.300 -0.715 0.000 1.031 100 R CA -0.658 55.029 56.100 -0.688 0.000 0.898 100 R CB 1.533 31.259 30.300 -0.957 0.000 1.222 100 R HN 0.775 nan 8.270 nan 0.000 0.455 101 D N 1.805 121.985 120.400 -0.366 0.000 2.362 101 D HA 0.267 4.906 4.640 -0.001 0.000 0.247 101 D C -1.366 175.103 176.300 0.281 0.000 1.050 101 D CA -0.248 53.756 54.000 0.006 0.000 0.839 101 D CB 1.596 42.391 40.800 -0.009 0.000 1.283 101 D HN 0.454 nan 8.370 nan 0.000 0.477 102 Y N 2.360 122.832 120.300 0.287 0.000 2.317 102 Y HA 0.204 4.753 4.550 -0.001 0.000 0.325 102 Y C -0.505 175.474 175.900 0.132 0.000 1.066 102 Y CA -0.605 57.620 58.100 0.207 0.000 1.203 102 Y CB 0.927 39.520 38.460 0.222 0.000 1.127 102 Y HN 0.463 nan 8.280 nan 0.000 0.451 103 S N 5.697 121.173 115.700 -0.373 0.000 3.405 103 S HA -0.268 4.202 4.470 -0.001 0.000 0.373 103 S C 0.586 175.148 174.600 -0.062 0.000 0.939 103 S CA 1.345 59.373 58.200 -0.287 0.000 1.295 103 S CB -1.323 61.598 63.200 -0.465 0.000 0.919 103 S HN 1.001 nan 8.310 nan 0.000 0.535 104 N N -1.324 117.375 118.700 -0.001 0.000 2.946 104 N HA -0.233 4.507 4.740 -0.001 0.000 0.223 104 N C -0.209 175.294 175.510 -0.012 0.000 0.850 104 N CA 1.965 54.999 53.050 -0.026 0.000 1.057 104 N CB -1.126 37.307 38.487 -0.089 0.000 1.020 104 N HN 0.914 nan 8.380 nan 0.000 0.616 105 N N 0.338 119.125 118.700 0.144 0.000 2.488 105 N HA 0.207 4.947 4.740 -0.001 0.000 0.274 105 N C -1.187 174.602 175.510 0.464 0.000 1.111 105 N CA -0.159 53.008 53.050 0.196 0.000 0.974 105 N CB 0.289 38.905 38.487 0.214 0.000 1.089 105 N HN 0.139 nan 8.380 nan 0.000 0.465 106 W N 4.917 126.227 121.300 0.018 0.000 2.417 106 W HA 0.349 5.008 4.660 -0.001 0.000 0.315 106 W C -0.798 175.678 176.519 -0.071 0.000 1.045 106 W CA -0.813 56.515 57.345 -0.028 0.000 1.221 106 W CB -0.070 29.339 29.460 -0.085 0.000 1.309 106 W HN 0.427 nan 8.180 nan 0.000 0.453 107 Y N 0.759 121.033 120.300 -0.044 0.000 2.545 107 Y HA 0.771 5.321 4.550 -0.001 0.000 0.348 107 Y C -1.095 174.701 175.900 -0.173 0.000 1.002 107 Y CA -2.179 55.708 58.100 -0.355 0.000 1.039 107 Y CB 0.996 39.337 38.460 -0.197 0.000 1.271 107 Y HN 0.086 nan 8.280 nan 0.000 0.467 108 F N 2.612 122.567 119.950 0.008 0.000 2.334 108 F HA 0.280 4.807 4.527 -0.001 0.000 0.367 108 F C 0.547 176.330 175.800 -0.027 0.000 1.115 108 F CA -1.997 55.865 58.000 -0.230 0.000 1.116 108 F CB 0.691 39.398 39.000 -0.488 0.000 1.230 108 F HN 0.696 nan 8.300 nan 0.000 0.484 109 D N 0.787 121.196 120.400 0.015 0.000 2.201 109 D HA -0.011 4.629 4.640 -0.001 0.000 0.209 109 D C 0.182 176.555 176.300 0.121 0.000 0.961 109 D CA 0.809 54.879 54.000 0.117 0.000 0.861 109 D CB -0.020 40.796 40.800 0.026 0.000 0.997 109 D HN 0.184 nan 8.370 nan 0.000 0.486 110 V N 0.936 120.801 119.914 -0.081 0.000 2.384 110 V HA 0.352 4.472 4.120 -0.001 0.000 0.287 110 V C -1.080 174.960 176.094 -0.089 0.000 1.020 110 V CA -0.900 61.385 62.300 -0.025 0.000 0.850 110 V CB 1.214 32.946 31.823 -0.151 0.000 0.987 110 V HN 0.077 nan 8.190 nan 0.000 0.436 111 W N 2.284 123.537 121.300 -0.078 0.000 2.627 111 W HA 0.743 5.403 4.660 -0.001 0.000 0.339 111 W C 0.681 177.177 176.519 -0.039 0.000 1.058 111 W CA -0.576 56.719 57.345 -0.083 0.000 1.223 111 W CB 1.451 30.828 29.460 -0.138 0.000 1.389 111 W HN 0.729 nan 8.180 nan 0.000 0.541 112 G N 0.603 109.535 108.800 0.220 0.000 2.537 112 G HA2 0.294 4.253 3.960 -0.001 0.000 0.273 112 G HA3 0.294 4.253 3.960 -0.001 0.000 0.273 112 G C 0.100 175.190 174.900 0.317 0.000 1.189 112 G CA -0.533 44.684 45.100 0.195 0.000 0.881 112 G HN 0.563 nan 8.290 nan 0.000 0.535 113 E N -0.152 120.193 120.200 0.242 0.000 2.515 113 E HA 0.297 4.647 4.350 -0.001 0.000 0.201 113 E C 1.334 178.145 176.600 0.351 0.000 1.071 113 E CA 0.563 57.121 56.400 0.264 0.000 0.880 113 E CB -0.397 29.393 29.700 0.151 0.000 0.828 113 E HN 1.141 nan 8.360 nan 0.000 0.540 114 G N -0.401 108.605 108.800 0.345 0.000 2.716 114 G HA2 -0.154 3.805 3.960 -0.001 0.000 0.686 114 G HA3 -0.154 3.805 3.960 -0.001 0.000 0.686 114 G C -0.407 174.487 174.900 -0.009 0.000 1.337 114 G CA -0.352 44.737 45.100 -0.017 0.000 0.829 114 G HN 0.104 nan 8.290 nan 0.000 0.599 115 T N 1.880 116.422 114.554 -0.020 0.000 2.840 115 T HA 0.507 4.857 4.350 -0.001 0.000 0.287 115 T C -0.027 174.708 174.700 0.059 0.000 0.991 115 T CA -0.452 61.687 62.100 0.066 0.000 0.964 115 T CB 1.601 70.561 68.868 0.153 0.000 0.954 115 T HN 1.090 nan 8.240 nan 0.000 0.438 116 L N 5.190 126.433 121.223 0.034 0.000 2.331 116 L HA 0.631 4.970 4.340 -0.001 0.000 0.278 116 L C -0.848 176.084 176.870 0.103 0.000 1.106 116 L CA -0.056 54.804 54.840 0.034 0.000 0.824 116 L CB 0.647 42.714 42.059 0.013 0.000 1.142 116 L HN 0.435 nan 8.230 nan 0.000 0.443 117 V N 4.557 124.561 119.914 0.150 0.000 2.407 117 V HA 0.440 4.559 4.120 -0.001 0.000 0.291 117 V C -0.161 176.029 176.094 0.160 0.000 1.018 117 V CA -0.472 61.941 62.300 0.189 0.000 0.842 117 V CB 1.695 33.714 31.823 0.326 0.000 0.996 117 V HN 0.871 nan 8.190 nan 0.000 0.426 118 T N 4.559 119.199 114.554 0.144 0.000 2.756 118 T HA 0.394 4.743 4.350 -0.001 0.000 0.290 118 T C -0.121 174.686 174.700 0.178 0.000 0.985 118 T CA -0.338 61.863 62.100 0.169 0.000 0.955 118 T CB 1.367 70.352 68.868 0.195 0.000 0.930 118 T HN 0.290 nan 8.240 nan 0.000 0.451 119 V N 3.922 123.928 119.914 0.153 0.000 2.304 119 V HA 0.536 4.655 4.120 -0.001 0.000 0.262 119 V C 0.304 176.456 176.094 0.097 0.000 1.061 119 V CA -0.197 62.174 62.300 0.118 0.000 0.872 119 V CB 0.343 32.221 31.823 0.092 0.000 1.077 119 V HN 0.916 nan 8.190 nan 0.000 0.480 120 S N 2.788 118.552 115.700 0.108 0.000 2.546 120 S HA 0.434 4.903 4.470 -0.001 0.000 0.274 120 S C 0.724 175.289 174.600 -0.059 0.000 1.121 120 S CA 0.102 58.299 58.200 -0.004 0.000 0.887 120 S CB 2.256 65.428 63.200 -0.046 0.000 1.094 120 S HN 0.785 nan 8.310 nan 0.000 0.474 121 S N 2.622 118.237 115.700 -0.141 0.000 2.577 121 S HA 0.490 4.960 4.470 -0.001 0.000 0.219 121 S C 0.885 175.347 174.600 -0.230 0.000 0.962 121 S CA 0.145 58.270 58.200 -0.125 0.000 0.921 121 S CB -0.318 62.825 63.200 -0.096 0.000 0.789 121 S HN 1.062 nan 8.310 nan 0.000 0.497 122 A N 2.105 124.631 122.820 -0.489 0.000 2.364 122 A HA 0.593 4.912 4.320 -0.001 0.000 0.258 122 A C 0.616 177.954 177.584 -0.410 0.000 1.131 122 A CA 0.105 51.737 52.037 -0.676 0.000 0.800 122 A CB -0.089 18.020 19.000 -1.484 0.000 1.086 122 A HN 1.033 nan 8.150 nan 0.000 0.508 123 S N -1.373 114.200 115.700 -0.212 0.000 2.513 123 S HA 0.498 4.967 4.470 -0.001 0.000 0.299 123 S C -0.290 174.512 174.600 0.335 0.000 1.087 123 S CA -0.327 57.923 58.200 0.084 0.000 1.012 123 S CB 1.092 64.317 63.200 0.043 0.000 1.044 123 S HN 0.689 nan 8.310 nan 0.000 0.485 124 T N 3.144 117.931 114.554 0.388 0.000 3.586 124 T HA 0.055 4.405 4.350 -0.001 0.000 0.225 124 T C 0.210 175.082 174.700 0.287 0.000 0.965 124 T CA 0.405 62.727 62.100 0.370 0.000 1.382 124 T CB -1.038 67.948 68.868 0.197 0.000 1.123 124 T HN 0.650 nan 8.240 nan 0.000 0.743 125 K N 1.732 122.331 120.400 0.331 0.000 2.123 125 K HA 0.599 4.918 4.320 -0.001 0.000 0.259 125 K C 0.638 177.394 176.600 0.259 0.000 0.960 125 K CA -0.785 55.641 56.287 0.232 0.000 0.872 125 K CB 1.264 33.861 32.500 0.163 0.000 1.079 125 K HN 0.414 nan 8.250 nan 0.000 0.440 126 G N 2.662 111.575 108.800 0.189 0.000 2.572 126 G HA2 0.329 4.288 3.960 -0.001 0.000 0.261 126 G HA3 0.329 4.288 3.960 -0.001 0.000 0.261 126 G C -2.442 172.494 174.900 0.059 0.000 1.197 126 G CA -1.132 44.064 45.100 0.161 0.000 0.870 126 G HN 0.544 nan 8.290 nan 0.000 0.548 127 P HA 0.413 nan 4.420 nan 0.000 0.285 127 P C -0.822 176.413 177.300 -0.108 0.000 1.269 127 P CA -0.571 62.486 63.100 -0.072 0.000 0.844 127 P CB 1.950 33.507 31.700 -0.238 0.000 1.094 128 S N -0.096 115.496 115.700 -0.179 0.000 2.513 128 S HA 0.549 5.018 4.470 -0.001 0.000 0.299 128 S C -0.555 173.701 174.600 -0.572 0.000 1.087 128 S CA -0.605 57.373 58.200 -0.370 0.000 1.012 128 S CB 1.262 64.196 63.200 -0.445 0.000 1.044 128 S HN 0.221 nan 8.310 nan 0.000 0.485 129 V N 3.061 122.626 119.914 -0.582 0.000 2.407 129 V HA 0.533 4.652 4.120 -0.001 0.000 0.291 129 V C -1.489 174.365 176.094 -0.399 0.000 1.018 129 V CA -0.665 61.367 62.300 -0.446 0.000 0.842 129 V CB 0.479 32.171 31.823 -0.219 0.000 0.996 129 V HN 0.753 nan 8.190 nan 0.000 0.426 130 F N 5.176 125.141 119.950 0.026 0.000 2.347 130 F HA 0.569 5.096 4.527 -0.001 0.000 0.366 130 F C -2.167 173.659 175.800 0.043 0.000 1.107 130 F CA -3.301 54.717 58.000 0.031 0.000 1.058 130 F CB 1.129 40.147 39.000 0.031 0.000 1.236 130 F HN 0.296 nan 8.300 nan 0.000 0.456 131 P HA -0.026 nan 4.420 nan 0.000 0.263 131 P C -0.196 177.198 177.300 0.157 0.000 1.168 131 P CA 0.361 63.559 63.100 0.163 0.000 0.759 131 P CB 0.583 32.367 31.700 0.140 0.000 0.782 132 L N 2.323 123.641 121.223 0.157 0.000 2.556 132 L HA 0.351 4.690 4.340 -0.001 0.000 0.245 132 L C 0.734 177.665 176.870 0.103 0.000 1.174 132 L CA -0.879 54.033 54.840 0.121 0.000 1.117 132 L CB -0.119 42.011 42.059 0.119 0.000 1.409 132 L HN 0.410 nan 8.230 nan 0.000 0.411 133 A N 3.570 126.445 122.820 0.091 0.000 2.591 133 A HA 0.132 4.452 4.320 -0.001 0.000 0.244 133 A C -1.962 175.653 177.584 0.051 0.000 1.031 133 A CA -0.460 51.623 52.037 0.076 0.000 0.767 133 A CB -0.637 18.401 19.000 0.063 0.000 0.942 133 A HN 0.368 nan 8.150 nan 0.000 0.514 134 P HA 0.320 nan 4.420 nan 0.000 0.282 134 P C 0.233 177.543 177.300 0.015 0.000 1.274 134 P CA 0.403 63.511 63.100 0.013 0.000 0.770 134 P CB 0.849 32.544 31.700 -0.009 0.000 0.867 135 S N 2.532 118.237 115.700 0.008 0.000 3.683 135 S HA -0.129 4.341 4.470 -0.001 0.000 0.636 135 S C 0.369 174.976 174.600 0.013 0.000 2.235 135 S CA 0.724 58.929 58.200 0.008 0.000 2.445 135 S CB -1.618 61.586 63.200 0.008 0.000 0.330 135 S HN 0.672 nan 8.310 nan 0.000 1.763 136 S N 0.655 116.362 115.700 0.011 0.000 3.844 136 S HA 0.278 4.747 4.470 -0.001 0.000 0.115 136 S C -0.767 173.838 174.600 0.009 0.000 0.843 136 S CA 0.418 58.624 58.200 0.011 0.000 0.892 136 S CB 0.083 63.288 63.200 0.009 0.000 1.080 136 S HN 0.937 nan 8.310 nan 0.000 0.700 137 K N 1.224 121.631 120.400 0.010 0.000 4.021 137 K HA -0.121 4.199 4.320 -0.001 0.000 0.363 137 K C -0.187 176.417 176.600 0.006 0.000 1.144 137 K CA 0.847 57.139 56.287 0.009 0.000 1.015 137 K CB -1.655 30.851 32.500 0.009 0.000 1.492 137 K HN 0.340 nan 8.250 nan 0.000 0.432 138 S N -0.389 115.314 115.700 0.005 0.000 2.554 138 S HA 0.009 4.478 4.470 -0.001 0.000 0.227 138 S C 1.281 175.882 174.600 0.001 0.000 1.050 138 S CA 0.280 58.480 58.200 0.002 0.000 0.927 138 S CB 0.419 63.619 63.200 -0.001 0.000 0.859 138 S HN 0.643 nan 8.310 nan 0.000 0.494 139 T N 3.093 117.648 114.554 0.002 0.000 1.662 139 T HA -0.315 4.034 4.350 -0.001 0.000 0.104 139 T C 0.571 175.271 174.700 0.000 0.000 1.897 139 T CA 1.893 63.995 62.100 0.002 0.000 0.820 139 T CB -1.712 67.160 68.868 0.006 0.000 0.791 139 T HN 0.530 nan 8.240 nan 0.000 0.391 140 S N 1.713 117.414 115.700 0.002 0.000 4.452 140 S HA 0.117 4.587 4.470 -0.001 0.000 0.224 140 S C 1.052 175.651 174.600 -0.001 0.000 0.446 140 S CA 1.019 59.220 58.200 0.001 0.000 1.280 140 S CB -1.116 62.084 63.200 0.001 0.000 2.127 140 S HN 1.406 nan 8.310 nan 0.000 0.316 141 G N 1.641 110.441 108.800 -0.001 0.000 3.957 141 G HA2 0.411 4.370 3.960 -0.001 0.000 0.131 141 G HA3 0.411 4.370 3.960 -0.001 0.000 0.131 141 G C 0.527 175.426 174.900 -0.002 0.000 2.236 141 G CA 0.646 45.744 45.100 -0.002 0.000 1.096 141 G HN 1.800 nan 8.290 nan 0.000 0.322 142 G N -1.440 107.358 108.800 -0.003 0.000 3.611 142 G HA2 0.239 4.198 3.960 -0.001 0.000 0.217 142 G HA3 0.239 4.198 3.960 -0.001 0.000 0.217 142 G C 0.117 175.013 174.900 -0.007 0.000 1.023 142 G CA 1.104 46.203 45.100 -0.003 0.000 0.887 142 G HN 1.343 nan 8.290 nan 0.000 0.420 143 T N 1.188 115.735 114.554 -0.012 0.000 2.888 143 T HA 0.797 5.146 4.350 -0.001 0.000 0.284 143 T C -0.119 174.563 174.700 -0.030 0.000 1.017 143 T CA 0.494 62.581 62.100 -0.022 0.000 1.022 143 T CB 1.894 70.748 68.868 -0.023 0.000 1.013 143 T HN 1.173 nan 8.240 nan 0.000 0.465 144 A N 1.397 124.188 122.820 -0.048 0.000 2.430 144 A HA 0.963 5.283 4.320 -0.001 0.000 0.300 144 A C -0.986 176.542 177.584 -0.093 0.000 1.124 144 A CA -0.912 51.090 52.037 -0.058 0.000 0.766 144 A CB 1.430 20.398 19.000 -0.053 0.000 1.328 144 A HN 1.076 nan 8.150 nan 0.000 0.424 145 A N 0.612 123.381 122.820 -0.085 0.000 2.393 145 A HA 0.763 5.083 4.320 -0.001 0.000 0.306 145 A C -0.409 177.114 177.584 -0.101 0.000 1.050 145 A CA -0.480 51.495 52.037 -0.103 0.000 0.724 145 A CB 0.571 19.536 19.000 -0.057 0.000 1.248 145 A HN 1.068 nan 8.150 nan 0.000 0.424 146 L N 1.085 122.217 121.223 -0.152 0.000 2.606 146 L HA 1.060 5.400 4.340 -0.001 0.000 0.255 146 L C 0.632 177.493 176.870 -0.014 0.000 1.501 146 L CA -0.913 53.872 54.840 -0.091 0.000 1.593 146 L CB 0.628 42.586 42.059 -0.168 0.000 2.049 146 L HN 1.205 nan 8.230 nan 0.000 0.576 147 G N -1.340 107.538 108.800 0.130 0.000 2.352 147 G HA2 0.310 4.270 3.960 -0.001 0.000 0.305 147 G HA3 0.310 4.270 3.960 -0.001 0.000 0.305 147 G C -2.133 172.994 174.900 0.378 0.000 1.537 147 G CA -0.636 44.637 45.100 0.289 0.000 0.959 147 G HN 0.638 nan 8.290 nan 0.000 0.668 148 c N 0.114 118.947 118.600 0.388 0.000 2.507 148 c HA 0.789 5.359 4.570 -0.001 0.000 0.319 148 c C -0.217 173.960 174.090 0.144 0.000 1.208 148 c CA -0.606 55.847 56.329 0.207 0.000 1.619 148 c CB 1.036 43.584 42.510 0.065 0.000 2.230 148 c HN 0.892 nan 8.230 nan 0.000 0.492 149 L N 4.495 125.778 121.223 0.100 0.000 2.298 149 L HA 0.610 4.950 4.340 -0.001 0.000 0.284 149 L C -0.549 176.318 176.870 -0.005 0.000 1.013 149 L CA 0.124 55.018 54.840 0.089 0.000 0.824 149 L CB 1.239 43.390 42.059 0.154 0.000 1.221 149 L HN 0.490 nan 8.230 nan 0.000 0.418 150 V N 5.698 125.622 119.914 0.017 0.000 2.284 150 V HA 0.310 4.430 4.120 -0.001 0.000 0.260 150 V C 0.327 176.467 176.094 0.077 0.000 1.084 150 V CA -0.579 61.708 62.300 -0.022 0.000 0.894 150 V CB 0.369 32.181 31.823 -0.019 0.000 1.119 150 V HN 0.712 nan 8.190 nan 0.000 0.484 151 K N 3.989 124.381 120.400 -0.013 0.000 2.201 151 K HA 0.325 4.644 4.320 -0.001 0.000 0.278 151 K C -0.498 176.156 176.600 0.090 0.000 1.027 151 K CA -0.332 56.002 56.287 0.079 0.000 0.909 151 K CB 0.526 33.123 32.500 0.162 0.000 1.062 151 K HN 0.719 nan 8.250 nan 0.000 0.465 152 D N 2.710 123.169 120.400 0.099 0.000 5.581 152 D HA -0.268 4.372 4.640 -0.001 0.000 0.244 152 D C -0.963 175.425 176.300 0.146 0.000 1.377 152 D CA 1.459 55.497 54.000 0.064 0.000 1.413 152 D CB -0.910 39.926 40.800 0.059 0.000 0.741 152 D HN 0.616 nan 8.370 nan 0.000 0.393 153 Y N -0.453 119.883 120.300 0.061 0.000 2.702 153 Y HA 0.743 5.292 4.550 -0.001 0.000 0.336 153 Y C -1.970 174.080 175.900 0.250 0.000 1.203 153 Y CA -1.611 56.504 58.100 0.025 0.000 1.072 153 Y CB 1.377 39.719 38.460 -0.196 0.000 1.327 153 Y HN 0.358 nan 8.280 nan 0.000 0.456 154 F N 2.881 123.022 119.950 0.317 0.000 2.680 154 F HA 0.654 5.181 4.527 -0.001 0.000 0.315 154 F C -3.089 172.987 175.800 0.460 0.000 1.099 154 F CA -1.511 56.697 58.000 0.348 0.000 1.033 154 F CB 2.057 41.114 39.000 0.095 0.000 1.285 154 F HN 0.439 nan 8.300 nan 0.000 0.457 155 P HA 0.325 nan 4.420 nan 0.000 0.346 155 P C -1.020 176.441 177.300 0.267 0.000 1.306 155 P CA -0.076 62.706 63.100 -0.530 0.000 0.778 155 P CB 1.105 32.228 31.700 -0.963 0.000 1.710 156 E N -0.318 119.952 120.200 0.116 0.000 2.314 156 E HA 0.375 4.724 4.350 -0.001 0.000 0.262 156 E C -1.845 174.788 176.600 0.056 0.000 1.093 156 E CA -1.220 55.242 56.400 0.103 0.000 0.908 156 E CB 0.044 29.671 29.700 -0.122 0.000 1.091 156 E HN 0.418 nan 8.360 nan 0.000 0.425 157 P HA 0.370 nan 4.420 nan 0.000 0.319 157 P C -1.090 176.226 177.300 0.026 0.000 1.291 157 P CA -0.638 62.480 63.100 0.029 0.000 0.817 157 P CB 0.993 32.687 31.700 -0.010 0.000 1.349 158 V N -4.530 115.335 119.914 -0.083 0.000 2.841 158 V HA 0.713 4.832 4.120 -0.001 0.000 0.310 158 V C -0.632 175.400 176.094 -0.102 0.000 1.090 158 V CA -0.466 61.739 62.300 -0.157 0.000 0.930 158 V CB 1.399 32.920 31.823 -0.503 0.000 1.014 158 V HN 0.498 nan 8.190 nan 0.000 0.425 159 T N 3.300 117.803 114.554 -0.085 0.000 2.867 159 T HA 0.715 5.065 4.350 -0.001 0.000 0.282 159 T C -0.401 174.253 174.700 -0.077 0.000 1.000 159 T CA -0.404 61.659 62.100 -0.062 0.000 1.042 159 T CB 1.485 70.323 68.868 -0.050 0.000 0.973 159 T HN 0.920 nan 8.240 nan 0.000 0.465 160 V N 2.873 122.758 119.914 -0.049 0.000 2.439 160 V HA 0.371 4.491 4.120 -0.001 0.000 0.277 160 V C 0.021 176.095 176.094 -0.033 0.000 1.008 160 V CA -0.829 61.429 62.300 -0.069 0.000 0.846 160 V CB 1.110 32.924 31.823 -0.016 0.000 1.031 160 V HN 0.929 nan 8.190 nan 0.000 0.441 161 S N 2.334 117.976 115.700 -0.097 0.000 2.738 161 S HA 0.730 5.200 4.470 -0.001 0.000 0.284 161 S C -1.087 173.446 174.600 -0.112 0.000 1.146 161 S CA -0.469 57.719 58.200 -0.019 0.000 0.997 161 S CB 1.408 64.595 63.200 -0.021 0.000 1.081 161 S HN 0.672 nan 8.310 nan 0.000 0.553 162 W N 0.747 122.063 121.300 0.027 0.000 3.211 162 W HA 0.412 5.072 4.660 -0.001 0.000 0.335 162 W C -0.202 176.351 176.519 0.058 0.000 1.113 162 W CA -0.465 56.912 57.345 0.053 0.000 1.235 162 W CB 0.763 30.261 29.460 0.063 0.000 1.365 162 W HN 0.646 nan 8.180 nan 0.000 0.476 163 N N 2.379 121.264 118.700 0.308 0.000 2.721 163 N HA -0.228 4.511 4.740 -0.001 0.000 0.249 163 N C -0.077 175.497 175.510 0.107 0.000 1.072 163 N CA 2.099 55.265 53.050 0.192 0.000 0.710 163 N CB -1.334 37.285 38.487 0.220 0.000 0.993 163 N HN 0.806 nan 8.380 nan 0.000 0.547 164 S N -3.220 112.521 115.700 0.068 0.000 3.367 164 S HA -0.096 4.374 4.470 -0.001 0.000 0.479 164 S C 0.852 175.480 174.600 0.047 0.000 0.735 164 S CA 0.890 59.111 58.200 0.035 0.000 1.365 164 S CB -1.703 61.507 63.200 0.017 0.000 1.037 164 S HN 1.623 nan 8.310 nan 0.000 0.752 165 G N 2.065 110.896 108.800 0.051 0.000 2.066 165 G HA2 0.286 4.245 3.960 -0.001 0.000 0.238 165 G HA3 0.286 4.245 3.960 -0.001 0.000 0.238 165 G C 0.779 175.706 174.900 0.045 0.000 0.641 165 G CA 0.500 45.629 45.100 0.048 0.000 1.049 165 G HN 2.548 nan 8.290 nan 0.000 0.369 166 A N 1.772 124.629 122.820 0.061 0.000 2.408 166 A HA 0.364 4.684 4.320 -0.001 0.000 0.195 166 A C 0.031 177.653 177.584 0.064 0.000 2.215 166 A CA 0.073 52.139 52.037 0.049 0.000 1.224 166 A CB 0.201 19.226 19.000 0.041 0.000 0.924 166 A HN 1.063 nan 8.150 nan 0.000 0.450 167 L N 1.523 122.802 121.223 0.093 0.000 2.377 167 L HA 0.543 4.883 4.340 -0.001 0.000 0.270 167 L C 0.157 177.076 176.870 0.082 0.000 0.991 167 L CA 0.122 55.025 54.840 0.105 0.000 0.851 167 L CB 1.712 43.885 42.059 0.190 0.000 1.218 167 L HN 0.221 nan 8.230 nan 0.000 0.420 168 T N -0.220 114.353 114.554 0.032 0.000 2.954 168 T HA 0.097 4.447 4.350 -0.001 0.000 0.252 168 T C 0.860 175.534 174.700 -0.044 0.000 0.983 168 T CA 0.001 62.103 62.100 0.002 0.000 0.941 168 T CB 0.509 69.376 68.868 -0.002 0.000 1.141 168 T HN 0.406 nan 8.240 nan 0.000 0.500 169 S N 0.595 116.269 115.700 -0.044 0.000 2.565 169 S HA 0.459 4.928 4.470 -0.001 0.000 0.276 169 S C 1.519 176.056 174.600 -0.105 0.000 1.326 169 S CA 0.608 58.768 58.200 -0.068 0.000 1.045 169 S CB 0.601 63.775 63.200 -0.042 0.000 0.918 169 S HN 0.705 nan 8.310 nan 0.000 0.505 170 G N 2.025 110.751 108.800 -0.123 0.000 2.284 170 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.261 170 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.261 170 G C 0.285 175.081 174.900 -0.172 0.000 0.997 170 G CA 0.250 45.277 45.100 -0.122 0.000 0.621 170 G HN 0.818 nan 8.290 nan 0.000 0.534 171 V N 0.364 120.151 119.914 -0.212 0.000 2.720 171 V HA 0.316 4.436 4.120 -0.001 0.000 0.307 171 V C 0.627 176.551 176.094 -0.282 0.000 1.071 171 V CA 1.051 63.233 62.300 -0.195 0.000 1.199 171 V CB 0.785 32.546 31.823 -0.103 0.000 0.900 171 V HN 0.477 nan 8.190 nan 0.000 0.494 172 H N 1.085 120.110 119.070 -0.075 0.000 2.699 172 H HA 0.269 4.825 4.556 -0.001 0.000 0.256 172 H C -0.272 174.980 175.328 -0.128 0.000 1.376 172 H CA -0.366 55.582 56.048 -0.166 0.000 1.549 172 H CB 0.827 30.483 29.762 -0.178 0.000 1.686 172 H HN 0.722 nan 8.280 nan 0.000 0.550 173 T N 3.307 117.869 114.554 0.012 0.000 2.737 173 T HA 0.152 4.502 4.350 -0.001 0.000 0.296 173 T C 0.111 174.813 174.700 0.003 0.000 0.922 173 T CA -0.059 62.105 62.100 0.106 0.000 1.079 173 T CB -0.017 68.905 68.868 0.090 0.000 0.892 173 T HN 0.203 nan 8.240 nan 0.000 0.514 174 F N 4.155 124.170 119.950 0.109 0.000 2.371 174 F HA 0.380 4.906 4.527 -0.001 0.000 0.329 174 F C -1.581 174.262 175.800 0.071 0.000 1.107 174 F CA -2.574 55.478 58.000 0.086 0.000 1.137 174 F CB 0.326 39.370 39.000 0.073 0.000 1.214 174 F HN 0.347 nan 8.300 nan 0.000 0.536 175 P HA 0.132 nan 4.420 nan 0.000 0.268 175 P C -0.798 176.590 177.300 0.148 0.000 1.204 175 P CA -0.360 62.822 63.100 0.138 0.000 0.768 175 P CB 0.388 32.151 31.700 0.105 0.000 0.842 176 A N 3.006 125.886 122.820 0.101 0.000 2.466 176 A HA 0.342 4.661 4.320 -0.001 0.000 0.238 176 A C -0.088 177.556 177.584 0.100 0.000 1.074 176 A CA 0.062 52.159 52.037 0.099 0.000 0.774 176 A CB -0.015 18.990 19.000 0.008 0.000 1.015 176 A HN 0.395 nan 8.150 nan 0.000 0.498 177 V N 2.418 122.419 119.914 0.145 0.000 2.656 177 V HA 0.357 4.476 4.120 -0.001 0.000 0.307 177 V C -0.409 175.816 176.094 0.219 0.000 1.051 177 V CA -0.568 61.826 62.300 0.157 0.000 0.893 177 V CB 1.570 33.454 31.823 0.101 0.000 0.999 177 V HN 0.837 nan 8.190 nan 0.000 0.426 178 L N 5.001 126.354 121.223 0.217 0.000 2.281 178 L HA 0.431 4.770 4.340 -0.001 0.000 0.285 178 L C 0.321 177.182 176.870 -0.015 0.000 1.074 178 L CA 0.629 55.514 54.840 0.076 0.000 0.817 178 L CB 0.887 42.966 42.059 0.034 0.000 1.168 178 L HN 0.717 nan 8.230 nan 0.000 0.434 179 Q N 2.110 121.867 119.800 -0.072 0.000 2.256 179 Q HA 0.229 4.568 4.340 -0.001 0.000 0.232 179 Q C 1.178 177.126 176.000 -0.086 0.000 0.965 179 Q CA 0.178 55.946 55.803 -0.058 0.000 0.908 179 Q CB 0.989 29.697 28.738 -0.051 0.000 1.209 179 Q HN 0.817 nan 8.270 nan 0.000 0.489 180 S N -0.537 115.127 115.700 -0.061 0.000 2.469 180 S HA -0.160 4.310 4.470 -0.001 0.000 0.238 180 S C 1.724 176.272 174.600 -0.087 0.000 0.998 180 S CA 1.136 59.297 58.200 -0.065 0.000 0.957 180 S CB -0.351 62.824 63.200 -0.043 0.000 0.764 180 S HN 0.667 nan 8.310 nan 0.000 0.514 181 S N 0.658 116.302 115.700 -0.093 0.000 2.547 181 S HA 0.317 4.787 4.470 -0.001 0.000 0.235 181 S C 1.750 176.250 174.600 -0.166 0.000 0.980 181 S CA 0.646 58.783 58.200 -0.105 0.000 0.941 181 S CB -0.968 62.182 63.200 -0.083 0.000 0.763 181 S HN 1.462 nan 8.310 nan 0.000 0.532 182 G N 0.426 109.104 108.800 -0.204 0.000 2.179 182 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.260 182 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.260 182 G C 0.007 174.643 174.900 -0.440 0.000 0.977 182 G CA 0.419 45.335 45.100 -0.306 0.000 0.641 182 G HN 0.539 nan 8.290 nan 0.000 0.533 183 L N -0.849 120.171 121.223 -0.339 0.000 2.448 183 L HA 0.733 5.072 4.340 -0.001 0.000 0.258 183 L C 0.787 177.412 176.870 -0.410 0.000 1.104 183 L CA -1.368 53.271 54.840 -0.335 0.000 0.800 183 L CB 0.545 42.506 42.059 -0.163 0.000 1.241 183 L HN 0.032 nan 8.230 nan 0.000 0.472 184 Y N -0.701 119.389 120.300 -0.351 0.000 2.545 184 Y HA 0.531 5.081 4.550 -0.001 0.000 0.324 184 Y C 0.201 175.839 175.900 -0.438 0.000 1.220 184 Y CA -0.794 56.969 58.100 -0.562 0.000 1.290 184 Y CB 1.925 39.650 38.460 -1.226 0.000 1.355 184 Y HN 0.362 nan 8.280 nan 0.000 0.516 185 S N 1.198 116.897 115.700 -0.002 0.000 2.584 185 S HA 0.631 5.101 4.470 -0.001 0.000 0.280 185 S C -1.808 172.923 174.600 0.218 0.000 1.162 185 S CA -0.668 57.617 58.200 0.142 0.000 0.951 185 S CB 0.624 63.881 63.200 0.096 0.000 1.108 185 S HN 0.632 nan 8.310 nan 0.000 0.464 186 L N 3.183 124.571 121.223 0.276 0.000 2.359 186 L HA 1.002 5.341 4.340 -0.001 0.000 0.256 186 L C -1.040 175.934 176.870 0.174 0.000 1.026 186 L CA -0.376 54.601 54.840 0.228 0.000 0.828 186 L CB 2.149 44.358 42.059 0.250 0.000 1.406 186 L HN 0.712 nan 8.230 nan 0.000 0.413 187 S N 0.762 116.581 115.700 0.198 0.000 2.564 187 S HA 0.757 5.227 4.470 -0.001 0.000 0.274 187 S C -1.025 173.765 174.600 0.316 0.000 1.124 187 S CA -0.562 57.758 58.200 0.199 0.000 0.869 187 S CB 1.700 64.963 63.200 0.105 0.000 1.105 187 S HN 0.835 nan 8.310 nan 0.000 0.472 188 S N 1.175 117.071 115.700 0.326 0.000 2.571 188 S HA 0.742 5.211 4.470 -0.001 0.000 0.284 188 S C -1.208 173.670 174.600 0.463 0.000 1.128 188 S CA -0.459 57.994 58.200 0.423 0.000 0.970 188 S CB 1.032 64.495 63.200 0.437 0.000 1.039 188 S HN 0.852 nan 8.310 nan 0.000 0.485 189 V N 3.935 124.050 119.914 0.335 0.000 3.001 189 V HA 0.745 4.864 4.120 -0.001 0.000 0.314 189 V C -0.870 175.096 176.094 -0.214 0.000 1.099 189 V CA -0.635 61.728 62.300 0.105 0.000 0.989 189 V CB 2.283 34.212 31.823 0.176 0.000 1.040 189 V HN 0.723 nan 8.190 nan 0.000 0.434 190 V N 1.515 121.134 119.914 -0.491 0.000 2.498 190 V HA 0.255 4.374 4.120 -0.001 0.000 0.283 190 V C -0.031 175.803 176.094 -0.433 0.000 1.015 190 V CA -0.449 61.484 62.300 -0.611 0.000 0.867 190 V CB 1.866 32.989 31.823 -1.168 0.000 1.025 190 V HN 0.975 nan 8.190 nan 0.000 0.441 191 T N 4.549 118.963 114.554 -0.233 0.000 2.853 191 T HA 0.437 4.786 4.350 -0.001 0.000 0.298 191 T C -0.118 174.461 174.700 -0.202 0.000 0.978 191 T CA 0.260 62.259 62.100 -0.168 0.000 1.152 191 T CB 0.834 69.662 68.868 -0.066 0.000 0.914 191 T HN 0.386 nan 8.240 nan 0.000 0.539 192 V N 6.705 126.495 119.914 -0.207 0.000 2.851 192 V HA 0.378 4.497 4.120 -0.001 0.000 0.307 192 V C -2.312 173.728 176.094 -0.090 0.000 1.129 192 V CA -2.138 60.059 62.300 -0.172 0.000 0.932 192 V CB 2.436 34.060 31.823 -0.332 0.000 1.024 192 V HN 0.674 nan 8.190 nan 0.000 0.426 193 P HA 0.066 nan 4.420 nan 0.000 0.264 193 P C 0.869 178.172 177.300 0.006 0.000 1.193 193 P CA 0.247 63.342 63.100 -0.008 0.000 0.763 193 P CB 0.776 32.481 31.700 0.009 0.000 0.810 194 S N 1.775 117.476 115.700 0.001 0.000 2.400 194 S HA -0.167 4.303 4.470 -0.001 0.000 0.232 194 S C 1.709 176.328 174.600 0.031 0.000 1.025 194 S CA 1.467 59.675 58.200 0.013 0.000 0.993 194 S CB -1.233 61.971 63.200 0.006 0.000 0.808 194 S HN 0.511 nan 8.310 nan 0.000 0.478 195 S N 1.633 117.350 115.700 0.029 0.000 2.500 195 S HA 0.037 4.506 4.470 -0.001 0.000 0.239 195 S C 1.753 176.381 174.600 0.047 0.000 0.989 195 S CA 0.964 59.183 58.200 0.032 0.000 0.951 195 S CB -0.282 62.932 63.200 0.024 0.000 0.759 195 S HN 0.601 nan 8.310 nan 0.000 0.523 196 S N 0.954 116.696 115.700 0.071 0.000 2.497 196 S HA 0.224 4.694 4.470 -0.001 0.000 0.218 196 S C 1.540 176.236 174.600 0.159 0.000 1.023 196 S CA -0.226 58.037 58.200 0.104 0.000 0.913 196 S CB -0.144 63.140 63.200 0.139 0.000 0.800 196 S HN 0.346 nan 8.310 nan 0.000 0.505 197 L N 2.721 124.040 121.223 0.160 0.000 2.064 197 L HA -0.155 4.185 4.340 -0.001 0.000 0.216 197 L C 1.990 178.957 176.870 0.161 0.000 1.077 197 L CA 2.214 57.173 54.840 0.198 0.000 0.766 197 L CB -0.943 41.176 42.059 0.099 0.000 0.890 197 L HN 0.357 nan 8.230 nan 0.000 0.435 198 G N -3.124 105.733 108.800 0.094 0.000 2.683 198 G HA2 -0.075 3.885 3.960 -0.001 0.000 0.213 198 G HA3 -0.075 3.885 3.960 -0.001 0.000 0.213 198 G C 1.157 176.080 174.900 0.039 0.000 1.142 198 G CA 0.703 45.840 45.100 0.062 0.000 0.793 198 G HN 0.503 nan 8.290 nan 0.000 0.534 199 T N -1.570 113.004 114.554 0.033 0.000 3.069 199 T HA 0.343 4.693 4.350 -0.001 0.000 0.252 199 T C 0.552 175.225 174.700 -0.046 0.000 1.053 199 T CA -0.138 61.963 62.100 0.001 0.000 0.964 199 T CB 0.563 69.436 68.868 0.008 0.000 1.005 199 T HN 0.115 nan 8.240 nan 0.000 0.532 200 Q N 1.114 120.863 119.800 -0.084 0.000 2.356 200 Q HA 0.394 4.733 4.340 -0.001 0.000 0.270 200 Q C -1.191 174.531 176.000 -0.463 0.000 1.058 200 Q CA -0.313 55.298 55.803 -0.321 0.000 0.802 200 Q CB 2.442 30.886 28.738 -0.490 0.000 1.303 200 Q HN 0.043 nan 8.270 nan 0.000 0.444 201 T N 3.079 117.380 114.554 -0.421 0.000 2.832 201 T HA 0.371 4.721 4.350 -0.001 0.000 0.313 201 T C -0.872 173.661 174.700 -0.279 0.000 1.035 201 T CA -0.217 61.735 62.100 -0.246 0.000 0.950 201 T CB -0.333 68.476 68.868 -0.099 0.000 0.984 201 T HN 0.194 nan 8.240 nan 0.000 0.486 202 Y N 3.262 123.657 120.300 0.158 0.000 2.327 202 Y HA 0.558 5.107 4.550 -0.001 0.000 0.336 202 Y C 0.376 176.465 175.900 0.315 0.000 1.035 202 Y CA -1.181 57.095 58.100 0.294 0.000 1.165 202 Y CB 0.496 39.158 38.460 0.337 0.000 1.181 202 Y HN 0.456 nan 8.280 nan 0.000 0.494 203 I N 3.795 124.593 120.570 0.380 0.000 2.468 203 I HA 0.258 4.428 4.170 -0.001 0.000 0.284 203 I C -0.798 175.134 176.117 -0.307 0.000 1.038 203 I CA -0.704 60.621 61.300 0.042 0.000 1.083 203 I CB 1.196 39.201 38.000 0.008 0.000 1.223 203 I HN 0.696 nan 8.210 nan 0.000 0.443 204 c N 3.033 121.086 118.600 -0.912 0.000 2.394 204 c HA 0.525 5.094 4.570 -0.001 0.000 0.362 204 c C 0.149 173.858 174.090 -0.634 0.000 1.268 204 c CA -0.704 54.772 56.329 -1.423 0.000 1.828 204 c CB -1.094 40.279 42.510 -1.894 0.000 2.442 204 c HN 0.787 nan 8.230 nan 0.000 0.549 205 N N 2.491 120.918 118.700 -0.455 0.000 2.426 205 N HA 0.543 5.283 4.740 -0.001 0.000 0.257 205 N C -0.653 174.729 175.510 -0.215 0.000 1.002 205 N CA -0.385 52.515 53.050 -0.249 0.000 0.942 205 N CB 1.543 39.940 38.487 -0.149 0.000 1.112 205 N HN 0.685 nan 8.380 nan 0.000 0.499 206 V N 2.500 122.306 119.914 -0.181 0.000 2.483 206 V HA 0.433 4.552 4.120 -0.001 0.000 0.295 206 V C -0.326 175.706 176.094 -0.104 0.000 1.035 206 V CA -0.805 61.405 62.300 -0.151 0.000 0.896 206 V CB 1.427 33.152 31.823 -0.165 0.000 0.986 206 V HN 0.691 nan 8.190 nan 0.000 0.447 207 N N 2.410 121.059 118.700 -0.085 0.000 2.607 207 N HA 0.206 4.945 4.740 -0.001 0.000 0.271 207 N C -1.012 174.485 175.510 -0.021 0.000 1.142 207 N CA -0.401 52.618 53.050 -0.052 0.000 0.810 207 N CB 1.112 39.566 38.487 -0.054 0.000 1.306 207 N HN 0.837 nan 8.380 nan 0.000 0.536 208 H N 2.210 121.203 119.070 -0.128 0.000 2.690 208 H HA 0.148 4.703 4.556 -0.001 0.000 0.289 208 H C 0.773 176.054 175.328 -0.078 0.000 1.089 208 H CA -0.142 55.827 56.048 -0.133 0.000 1.299 208 H CB 1.250 30.922 29.762 -0.151 0.000 1.405 208 H HN 0.372 nan 8.280 nan 0.000 0.463 209 K N 4.595 124.815 120.400 -0.300 0.000 2.026 209 K HA -0.058 4.262 4.320 -0.001 0.000 0.208 209 K C -0.951 175.447 176.600 -0.336 0.000 1.048 209 K CA 0.886 57.020 56.287 -0.255 0.000 0.929 209 K CB -0.563 31.832 32.500 -0.176 0.000 0.713 209 K HN 0.483 nan 8.250 nan 0.000 0.439 210 P HA -0.165 nan 4.420 nan 0.000 0.216 210 P C 1.084 178.256 177.300 -0.214 0.000 1.157 210 P CA 1.895 64.764 63.100 -0.384 0.000 0.880 210 P CB -0.012 31.419 31.700 -0.448 0.000 0.791 211 S N -2.954 112.623 115.700 -0.205 0.000 2.557 211 S HA 0.159 4.628 4.470 -0.001 0.000 0.223 211 S C 0.567 175.174 174.600 0.012 0.000 0.969 211 S CA 0.025 58.242 58.200 0.029 0.000 0.927 211 S CB -1.203 62.127 63.200 0.217 0.000 0.806 211 S HN 0.111 nan 8.310 nan 0.000 0.489 212 N N 1.202 119.868 118.700 -0.057 0.000 2.671 212 N HA -0.161 4.579 4.740 -0.001 0.000 0.261 212 N C -1.325 174.188 175.510 0.004 0.000 1.053 212 N CA 1.112 54.142 53.050 -0.034 0.000 0.732 212 N CB -1.642 36.830 38.487 -0.025 0.000 0.887 212 N HN 0.440 nan 8.380 nan 0.000 0.546 213 T N 2.708 117.278 114.554 0.028 0.000 2.912 213 T HA 0.301 4.650 4.350 -0.001 0.000 0.326 213 T C -0.198 174.500 174.700 -0.004 0.000 1.080 213 T CA -0.678 61.439 62.100 0.029 0.000 1.000 213 T CB 0.732 69.639 68.868 0.064 0.000 1.008 213 T HN 0.212 nan 8.240 nan 0.000 0.473 214 K N 2.670 123.056 120.400 -0.022 0.000 2.334 214 K HA 0.611 4.930 4.320 -0.001 0.000 0.265 214 K C -0.843 175.727 176.600 -0.051 0.000 1.039 214 K CA -0.642 55.620 56.287 -0.041 0.000 0.920 214 K CB 1.542 34.020 32.500 -0.037 0.000 1.160 214 K HN 0.285 nan 8.250 nan 0.000 0.451 215 V N 2.808 122.678 119.914 -0.074 0.000 2.495 215 V HA 0.256 4.376 4.120 -0.001 0.000 0.298 215 V C -0.850 175.181 176.094 -0.105 0.000 1.031 215 V CA -0.962 61.289 62.300 -0.081 0.000 0.871 215 V CB 1.853 33.620 31.823 -0.094 0.000 0.988 215 V HN 0.655 nan 8.190 nan 0.000 0.432 216 D N 3.619 123.967 120.400 -0.087 0.000 2.440 216 D HA 0.493 5.133 4.640 -0.001 0.000 0.239 216 D C -0.367 175.883 176.300 -0.084 0.000 1.084 216 D CA -0.443 53.497 54.000 -0.100 0.000 0.843 216 D CB 1.975 42.733 40.800 -0.071 0.000 1.097 216 D HN 0.360 nan 8.370 nan 0.000 0.531 217 K N 1.013 121.343 120.400 -0.117 0.000 2.207 217 K HA 0.355 4.674 4.320 -0.001 0.000 0.255 217 K C -0.504 176.071 176.600 -0.042 0.000 0.941 217 K CA -0.739 55.508 56.287 -0.067 0.000 0.825 217 K CB 1.571 34.029 32.500 -0.069 0.000 1.119 217 K HN 0.004 nan 8.250 nan 0.000 0.430 218 K N 4.255 124.670 120.400 0.024 0.000 2.347 218 K HA 0.252 4.571 4.320 -0.001 0.000 0.262 218 K C -0.759 175.923 176.600 0.138 0.000 1.052 218 K CA -0.574 55.762 56.287 0.081 0.000 0.946 218 K CB 0.746 33.284 32.500 0.065 0.000 1.220 218 K HN 0.419 nan 8.250 nan 0.000 0.450 219 V N 0.000 120.052 119.914 0.230 0.000 2.409 219 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 219 V CA 0.000 62.455 62.300 0.258 0.000 1.235 219 V CB 0.000 32.045 31.823 0.369 0.000 1.184 219 V HN 0.000 nan 8.190 nan 0.000 0.556