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 1tmf_1_1 DATA FIRST_RESID 1 DATA SEQUENCE GVDNAEKGKV SNDDASVDFV AEPVKLPENQ TRVAFFYDRA VPIGMLRPGQ DATA SEQUENCE NMETTFNYQE NDYRLNCLLL TPLPSFCPDS SSGPQKTKAP VQWRWVRSGG DATA SEQUENCE VNGANFPLMT KQDYAFLCFS PFTFYKCDLE VTVSALGTDT VASVLRWAPT DATA SEQUENCE GAPADVTDQL IGYTPSLGET RNPHMWLVGA GNSQVSFVVP YNSPLSVLPA DATA SEQUENCE AWFNGWSDFG NTKDFGVAPN ADFGRLWIQG NTSASVRIRY KKMKVFCPRP DATA SEQUENCE TLFFPWPTPT TTKINADNPV PILELE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.909 174.900 0.015 0.000 0.946 1 G CA 0.000 45.107 45.100 0.012 0.000 0.502 2 V N 2.095 122.020 119.914 0.017 0.000 2.368 2 V HA 0.474 4.595 4.120 0.000 0.000 0.266 2 V C -0.455 175.644 176.094 0.009 0.000 1.045 2 V CA -0.443 61.866 62.300 0.015 0.000 0.899 2 V CB 1.436 33.269 31.823 0.017 0.000 1.006 2 V HN 0.624 nan 8.190 nan 0.000 0.470 3 D N 4.326 124.731 120.400 0.007 0.000 2.389 3 D HA 0.205 4.845 4.640 0.000 0.000 0.256 3 D C -0.382 175.921 176.300 0.005 0.000 1.239 3 D CA -0.639 53.364 54.000 0.005 0.000 0.925 3 D CB 0.910 41.711 40.800 0.001 0.000 1.145 3 D HN 0.415 nan 8.370 nan 0.000 0.542 4 N N 1.624 120.328 118.700 0.006 0.000 2.411 4 N HA 0.200 4.940 4.740 0.000 0.000 0.265 4 N C 0.384 175.897 175.510 0.006 0.000 1.266 4 N CA 0.170 53.224 53.050 0.007 0.000 0.889 4 N CB 1.213 39.704 38.487 0.007 0.000 1.069 4 N HN 0.425 nan 8.380 nan 0.000 0.476 5 A N 2.150 124.974 122.820 0.006 0.000 2.594 5 A HA 0.072 4.392 4.320 0.000 0.000 0.287 5 A C 0.467 178.055 177.584 0.007 0.000 1.227 5 A CA -0.418 51.623 52.037 0.005 0.000 0.952 5 A CB 0.032 19.035 19.000 0.005 0.000 1.161 5 A HN 0.608 nan 8.150 nan 0.000 0.524 6 E N 0.441 120.645 120.200 0.007 0.000 2.335 6 E HA 0.080 4.430 4.350 0.000 0.000 0.191 6 E C -0.211 176.394 176.600 0.008 0.000 1.077 6 E CA 0.092 56.497 56.400 0.008 0.000 1.010 6 E CB -0.176 29.529 29.700 0.008 0.000 1.141 6 E HN 0.617 nan 8.360 nan 0.000 0.452 7 K N -0.587 119.818 120.400 0.008 0.000 2.477 7 K HA 0.283 4.603 4.320 0.000 0.000 0.208 7 K C 1.172 177.777 176.600 0.009 0.000 1.117 7 K CA 0.242 56.534 56.287 0.008 0.000 1.039 7 K CB 1.235 33.740 32.500 0.008 0.000 0.937 7 K HN 0.159 nan 8.250 nan 0.000 0.570 8 G N 2.015 110.820 108.800 0.008 0.000 2.284 8 G HA2 -0.349 3.611 3.960 0.000 0.000 0.261 8 G HA3 -0.349 3.611 3.960 0.000 0.000 0.261 8 G C -0.220 174.684 174.900 0.006 0.000 0.997 8 G CA 0.442 45.547 45.100 0.008 0.000 0.621 8 G HN 0.282 nan 8.290 nan 0.000 0.534 9 K N 1.177 121.581 120.400 0.006 0.000 2.299 9 K HA 0.579 4.899 4.320 0.000 0.000 0.268 9 K C 0.194 176.795 176.600 0.002 0.000 1.075 9 K CA -0.679 55.610 56.287 0.004 0.000 0.936 9 K CB 2.589 35.092 32.500 0.005 0.000 1.228 9 K HN 0.086 nan 8.250 nan 0.000 0.454 10 V N 2.175 122.089 119.914 -0.000 0.000 2.963 10 V HA -0.018 4.102 4.120 0.000 0.000 0.306 10 V C 0.371 176.462 176.094 -0.005 0.000 1.077 10 V CA 0.046 62.344 62.300 -0.003 0.000 1.124 10 V CB 1.381 33.200 31.823 -0.006 0.000 0.987 10 V HN 0.775 nan 8.190 nan 0.000 0.487 11 S N 3.534 119.229 115.700 -0.008 0.000 2.505 11 S HA 0.340 4.811 4.470 0.000 0.000 0.280 11 S C -0.249 174.340 174.600 -0.018 0.000 1.197 11 S CA -0.729 57.464 58.200 -0.010 0.000 1.138 11 S CB -0.228 62.967 63.200 -0.008 0.000 1.010 11 S HN 0.772 nan 8.310 nan 0.000 0.480 12 N N 2.904 121.593 118.700 -0.018 0.000 2.412 12 N HA 0.072 4.812 4.740 0.000 0.000 0.258 12 N C -0.450 175.042 175.510 -0.030 0.000 1.236 12 N CA 0.836 53.872 53.050 -0.024 0.000 0.882 12 N CB 0.442 38.918 38.487 -0.019 0.000 1.066 12 N HN 0.535 nan 8.380 nan 0.000 0.465 13 D N -0.058 120.317 120.400 -0.041 0.000 2.525 13 D HA 0.254 4.894 4.640 0.000 0.000 0.249 13 D C 0.096 176.361 176.300 -0.059 0.000 1.072 13 D CA -0.303 53.665 54.000 -0.053 0.000 1.067 13 D CB 1.840 42.594 40.800 -0.077 0.000 1.282 13 D HN 0.471 nan 8.370 nan 0.000 0.587 14 D N -1.254 119.106 120.400 -0.067 0.000 3.625 14 D HA 0.565 5.205 4.640 0.000 0.000 0.181 14 D C -0.205 176.037 176.300 -0.096 0.000 1.109 14 D CA 0.422 54.385 54.000 -0.063 0.000 1.379 14 D CB 0.452 41.228 40.800 -0.039 0.000 1.015 14 D HN 0.300 nan 8.370 nan 0.000 0.231 15 A N -0.978 121.795 122.820 -0.079 0.000 2.599 15 A HA 0.182 4.502 4.320 0.000 0.000 0.162 15 A C 1.119 178.690 177.584 -0.022 0.000 1.654 15 A CA 0.769 52.744 52.037 -0.103 0.000 1.214 15 A CB -0.404 18.553 19.000 -0.072 0.000 1.505 15 A HN 0.324 nan 8.150 nan 0.000 0.481 16 S N 0.088 115.784 115.700 -0.008 0.000 2.650 16 S HA 0.283 4.753 4.470 0.000 0.000 0.219 16 S C 0.161 174.774 174.600 0.021 0.000 0.960 16 S CA 0.633 58.845 58.200 0.020 0.000 0.925 16 S CB -0.364 62.843 63.200 0.013 0.000 0.775 16 S HN 0.584 nan 8.310 nan 0.000 0.525 17 V N 1.327 121.241 119.914 -0.001 0.000 2.380 17 V HA 0.561 4.681 4.120 0.000 0.000 0.268 17 V C -0.077 176.010 176.094 -0.011 0.000 1.008 17 V CA -0.326 61.974 62.300 -0.001 0.000 0.823 17 V CB 0.046 31.856 31.823 -0.022 0.000 1.053 17 V HN 0.364 nan 8.190 nan 0.000 0.446 18 D N 2.124 122.564 120.400 0.066 0.000 1.760 18 D HA -0.126 4.514 4.640 0.000 0.000 0.262 18 D C -0.118 176.435 176.300 0.422 0.000 0.511 18 D CA 0.340 54.447 54.000 0.177 0.000 1.251 18 D CB -0.596 40.263 40.800 0.097 0.000 1.430 18 D HN 0.307 nan 8.370 nan 0.000 0.794 19 F N 1.308 121.257 119.950 -0.001 0.000 2.411 19 F HA 0.612 5.139 4.527 0.000 0.000 0.324 19 F C 0.767 176.566 175.800 -0.001 0.000 1.086 19 F CA -1.231 56.768 58.000 -0.001 0.000 1.028 19 F CB 0.619 39.618 39.000 -0.002 0.000 1.284 19 F HN -0.142 nan 8.300 nan 0.000 0.501 20 V N 2.009 122.031 119.914 0.180 0.000 2.387 20 V HA 0.594 4.714 4.120 0.000 0.000 0.260 20 V C 0.075 176.217 176.094 0.081 0.000 1.054 20 V CA 0.194 62.549 62.300 0.092 0.000 0.967 20 V CB -0.265 31.587 31.823 0.048 0.000 1.036 20 V HN 0.901 nan 8.190 nan 0.000 0.481 21 A N 5.567 128.425 122.820 0.064 0.000 2.540 21 A HA 0.846 5.167 4.320 0.000 0.000 0.291 21 A C -1.286 176.317 177.584 0.030 0.000 1.083 21 A CA -0.816 51.253 52.037 0.053 0.000 0.650 21 A CB 1.515 20.556 19.000 0.069 0.000 1.292 21 A HN 0.615 nan 8.150 nan 0.000 0.435 22 E N 0.923 121.135 120.200 0.021 0.000 2.290 22 E HA 0.488 4.838 4.350 0.000 0.000 0.274 22 E C -2.861 173.742 176.600 0.005 0.000 0.889 22 E CA -1.895 54.512 56.400 0.012 0.000 0.760 22 E CB 1.948 31.655 29.700 0.010 0.000 1.206 22 E HN 0.452 nan 8.360 nan 0.000 0.419 23 P HA -0.059 nan 4.420 nan 0.000 0.260 23 P C -0.373 176.923 177.300 -0.007 0.000 1.185 23 P CA -0.120 62.975 63.100 -0.009 0.000 0.763 23 P CB 0.484 32.178 31.700 -0.010 0.000 0.776 24 V N 5.100 125.009 119.914 -0.008 0.000 2.267 24 V HA 0.122 4.242 4.120 0.000 0.000 0.254 24 V C 0.488 176.577 176.094 -0.010 0.000 1.144 24 V CA -0.294 62.002 62.300 -0.007 0.000 0.992 24 V CB -0.701 31.119 31.823 -0.005 0.000 1.199 24 V HN 0.416 nan 8.190 nan 0.000 0.493 25 K N 4.927 125.322 120.400 -0.009 0.000 2.156 25 K HA 0.744 5.064 4.320 0.000 0.000 0.271 25 K C -1.466 175.128 176.600 -0.010 0.000 0.995 25 K CA -0.631 55.649 56.287 -0.011 0.000 0.890 25 K CB 1.340 33.834 32.500 -0.010 0.000 1.073 25 K HN 0.535 nan 8.250 nan 0.000 0.454 26 L N 4.615 125.830 121.223 -0.013 0.000 2.516 26 L HA 0.343 4.683 4.340 0.000 0.000 0.267 26 L C -2.226 174.634 176.870 -0.016 0.000 0.957 26 L CA -1.745 53.087 54.840 -0.013 0.000 0.860 26 L CB 1.057 43.109 42.059 -0.013 0.000 1.265 26 L HN 0.575 nan 8.230 nan 0.000 0.403 27 P HA 0.080 nan 4.420 nan 0.000 0.258 27 P C -0.687 176.594 177.300 -0.031 0.000 1.172 27 P CA 0.223 63.311 63.100 -0.020 0.000 0.762 27 P CB 0.724 32.417 31.700 -0.013 0.000 0.764 28 E N 2.351 122.530 120.200 -0.035 0.000 2.210 28 E HA 0.229 4.579 4.350 0.000 0.000 0.266 28 E C -0.326 176.239 176.600 -0.059 0.000 0.883 28 E CA -0.433 55.933 56.400 -0.057 0.000 0.761 28 E CB 1.033 30.695 29.700 -0.063 0.000 1.156 28 E HN 0.383 nan 8.360 nan 0.000 0.412 29 N N 2.526 121.186 118.700 -0.066 0.000 2.217 29 N HA 0.068 4.808 4.740 0.000 0.000 0.239 29 N C 0.007 175.467 175.510 -0.085 0.000 1.330 29 N CA 0.183 53.212 53.050 -0.035 0.000 0.838 29 N CB 0.799 39.293 38.487 0.011 0.000 1.287 29 N HN 0.490 nan 8.380 nan 0.000 0.498 30 Q N -0.495 119.171 119.800 -0.223 0.000 2.281 30 Q HA 0.152 4.492 4.340 0.000 0.000 0.215 30 Q C -0.135 175.723 176.000 -0.237 0.000 0.867 30 Q CA 0.550 56.062 55.803 -0.485 0.000 0.940 30 Q CB 0.851 29.287 28.738 -0.505 0.000 1.111 30 Q HN 0.088 nan 8.270 nan 0.000 0.513 31 T N 0.593 115.073 114.554 -0.124 0.000 3.218 31 T HA 0.345 4.695 4.350 0.000 0.000 0.236 31 T C -0.233 174.422 174.700 -0.075 0.000 1.005 31 T CA -0.134 61.912 62.100 -0.091 0.000 1.055 31 T CB -0.102 68.713 68.868 -0.088 0.000 1.136 31 T HN -0.042 nan 8.240 nan 0.000 0.577 32 R N 0.382 120.877 120.500 -0.008 0.000 2.451 32 R HA 0.466 4.806 4.340 0.000 0.000 0.307 32 R C 0.957 177.271 176.300 0.023 0.000 0.965 32 R CA -0.417 55.690 56.100 0.010 0.000 0.865 32 R CB 0.879 31.220 30.300 0.068 0.000 1.174 32 R HN 0.057 nan 8.270 nan 0.000 0.455 33 V N 2.934 122.805 119.914 -0.071 0.000 2.428 33 V HA -0.321 3.799 4.120 0.000 0.000 0.255 33 V C 1.434 177.484 176.094 -0.073 0.000 1.080 33 V CA 2.659 64.856 62.300 -0.173 0.000 1.083 33 V CB -0.288 31.407 31.823 -0.213 0.000 0.665 33 V HN 0.892 nan 8.190 nan 0.000 0.461 34 A N -2.727 120.108 122.820 0.025 0.000 2.423 34 A HA 0.215 4.535 4.320 0.000 0.000 0.246 34 A C 1.504 179.171 177.584 0.137 0.000 1.278 34 A CA -0.147 51.944 52.037 0.090 0.000 0.903 34 A CB -0.312 18.722 19.000 0.056 0.000 0.997 34 A HN 0.481 nan 8.150 nan 0.000 0.510 35 F N -1.462 118.520 119.950 0.053 0.000 2.619 35 F HA 0.231 4.758 4.527 0.000 0.000 0.293 35 F C 1.279 177.125 175.800 0.077 0.000 1.119 35 F CA -0.010 58.022 58.000 0.052 0.000 1.445 35 F CB -0.113 38.910 39.000 0.038 0.000 1.119 35 F HN 0.327 nan 8.300 nan 0.000 0.573 36 F N -0.542 119.529 119.950 0.201 0.000 2.084 36 F HA -0.103 4.424 4.527 0.000 0.000 0.283 36 F C 1.819 177.769 175.800 0.249 0.000 1.141 36 F CA 1.376 59.434 58.000 0.098 0.000 1.146 36 F CB -0.862 38.019 39.000 -0.199 0.000 1.035 36 F HN -0.208 nan 8.300 nan 0.000 0.485 37 Y N 0.274 120.854 120.300 0.466 0.000 2.632 37 Y HA -0.044 4.506 4.550 0.000 0.000 0.301 37 Y C 1.668 177.738 175.900 0.284 0.000 1.172 37 Y CA 0.323 58.705 58.100 0.470 0.000 1.328 37 Y CB -1.447 37.411 38.460 0.663 0.000 1.016 37 Y HN 0.212 nan 8.280 nan 0.000 0.529 38 D N 0.289 120.846 120.400 0.261 0.000 2.340 38 D HA -0.005 4.635 4.640 0.000 0.000 0.220 38 D C 0.129 176.397 176.300 -0.053 0.000 1.039 38 D CA 0.216 54.262 54.000 0.077 0.000 0.866 38 D CB 0.153 40.956 40.800 0.005 0.000 0.913 38 D HN 0.150 nan 8.370 nan 0.000 0.523 39 R N 0.020 120.485 120.500 -0.059 0.000 2.346 39 R HA 0.623 4.963 4.340 0.000 0.000 0.311 39 R C 0.291 176.475 176.300 -0.194 0.000 0.983 39 R CA -0.601 55.428 56.100 -0.117 0.000 0.880 39 R CB 1.688 31.933 30.300 -0.092 0.000 1.100 39 R HN -0.035 nan 8.270 nan 0.000 0.453 40 A N 1.944 124.650 122.820 -0.190 0.000 2.407 40 A HA 0.354 4.674 4.320 0.000 0.000 0.257 40 A C -0.326 177.139 177.584 -0.198 0.000 1.131 40 A CA -0.012 51.891 52.037 -0.222 0.000 0.803 40 A CB 0.583 19.483 19.000 -0.166 0.000 1.083 40 A HN 0.495 nan 8.150 nan 0.000 0.512 41 V N 0.678 120.478 119.914 -0.191 0.000 2.825 41 V HA 0.311 4.432 4.120 0.000 0.000 0.250 41 V C -2.732 173.304 176.094 -0.097 0.000 1.755 41 V CA -1.013 61.203 62.300 -0.141 0.000 0.875 41 V CB 2.231 33.956 31.823 -0.163 0.000 1.280 41 V HN 0.862 nan 8.190 nan 0.000 0.477 42 P HA 0.437 nan 4.420 nan 0.000 0.273 42 P C -0.053 177.260 177.300 0.022 0.000 1.250 42 P CA 0.134 63.225 63.100 -0.014 0.000 0.793 42 P CB 1.077 32.777 31.700 -0.001 0.000 1.011 43 I N -1.813 118.777 120.570 0.033 0.000 5.285 43 I HA 0.356 4.526 4.170 0.000 0.000 0.351 43 I C 0.722 176.886 176.117 0.079 0.000 1.206 43 I CA 0.854 62.192 61.300 0.062 0.000 1.527 43 I CB 0.257 38.285 38.000 0.047 0.000 1.694 43 I HN 0.650 nan 8.210 nan 0.000 0.585 44 G N 0.758 109.595 108.800 0.062 0.000 2.323 44 G HA2 0.437 4.398 3.960 0.000 0.000 0.291 44 G HA3 0.437 4.398 3.960 0.000 0.000 0.291 44 G C -1.061 173.873 174.900 0.056 0.000 1.278 44 G CA -0.176 44.974 45.100 0.083 0.000 0.860 44 G HN 0.080 nan 8.290 nan 0.000 0.504 45 M N -1.233 118.406 119.600 0.066 0.000 2.649 45 M HA 0.966 5.446 4.480 0.000 0.000 0.294 45 M C -0.977 175.341 176.300 0.031 0.000 1.206 45 M CA -0.804 54.527 55.300 0.052 0.000 0.928 45 M CB 1.718 34.364 32.600 0.076 0.000 1.571 45 M HN 0.332 nan 8.290 nan 0.000 0.501 46 L N 0.868 122.106 121.223 0.026 0.000 2.676 46 L HA 0.536 4.876 4.340 0.000 0.000 0.262 46 L C -1.003 175.871 176.870 0.008 0.000 0.965 46 L CA -0.034 54.812 54.840 0.010 0.000 0.920 46 L CB 1.940 44.008 42.059 0.014 0.000 1.260 46 L HN 0.789 nan 8.230 nan 0.000 0.422 47 R N 4.139 124.642 120.500 0.005 0.000 2.514 47 R HA 0.769 5.109 4.340 0.000 0.000 0.301 47 R C -2.341 173.933 176.300 -0.044 0.000 0.962 47 R CA -1.581 54.513 56.100 -0.010 0.000 0.882 47 R CB 1.835 32.138 30.300 0.004 0.000 1.143 47 R HN 0.175 nan 8.270 nan 0.000 0.452 48 P HA 0.174 nan 4.420 nan 0.000 0.310 48 P C -0.106 177.122 177.300 -0.120 0.000 1.309 48 P CA 0.252 63.296 63.100 -0.092 0.000 0.753 48 P CB 0.404 32.063 31.700 -0.068 0.000 1.491 49 G N -2.923 105.797 108.800 -0.133 0.000 4.589 49 G HA2 0.048 4.008 3.960 0.000 0.000 0.218 49 G HA3 0.048 4.008 3.960 0.000 0.000 0.218 49 G C -0.570 174.258 174.900 -0.120 0.000 0.678 49 G CA -0.073 44.949 45.100 -0.129 0.000 0.859 49 G HN 0.663 nan 8.290 nan 0.000 0.650 50 Q N 0.935 120.667 119.800 -0.113 0.000 3.402 50 Q HA 0.253 4.593 4.340 0.000 0.000 0.196 50 Q C -0.240 175.720 176.000 -0.066 0.000 0.825 50 Q CA -0.431 55.321 55.803 -0.084 0.000 0.814 50 Q CB -0.106 28.577 28.738 -0.092 0.000 1.454 50 Q HN 0.363 nan 8.270 nan 0.000 0.460 51 N N 1.154 119.812 118.700 -0.069 0.000 1.860 51 N HA -0.248 4.492 4.740 0.000 0.000 0.346 51 N C -0.246 175.209 175.510 -0.091 0.000 1.156 51 N CA 0.584 53.588 53.050 -0.076 0.000 0.925 51 N CB 0.128 38.566 38.487 -0.082 0.000 0.973 51 N HN 0.636 nan 8.380 nan 0.000 0.526 52 M N 1.239 120.775 119.600 -0.107 0.000 2.246 52 M HA 0.152 4.632 4.480 0.000 0.000 0.350 52 M C 0.548 176.770 176.300 -0.131 0.000 1.406 52 M CA 0.935 56.159 55.300 -0.126 0.000 1.089 52 M CB -0.495 32.020 32.600 -0.140 0.000 1.782 52 M HN 0.909 nan 8.290 nan 0.000 0.457 53 E N 1.204 121.333 120.200 -0.118 0.000 8.256 53 E HA -0.147 4.203 4.350 0.000 0.000 0.535 53 E C 0.105 176.594 176.600 -0.184 0.000 1.444 53 E CA 1.325 57.612 56.400 -0.187 0.000 2.702 53 E CB -0.560 28.913 29.700 -0.378 0.000 1.002 53 E HN 1.019 nan 8.360 nan 0.000 0.282 54 T N -3.611 110.791 114.554 -0.253 0.000 4.283 54 T HA -0.151 4.199 4.350 0.000 0.000 0.674 54 T C 0.449 175.122 174.700 -0.045 0.000 1.052 54 T CA 0.767 62.769 62.100 -0.163 0.000 3.580 54 T CB -1.558 67.221 68.868 -0.150 0.000 2.399 54 T HN 1.227 nan 8.240 nan 0.000 0.357 55 T N -0.780 113.775 114.554 0.001 0.000 2.804 55 T HA 0.688 5.038 4.350 0.000 0.000 0.290 55 T C -1.931 172.853 174.700 0.140 0.000 1.099 55 T CA -0.616 61.521 62.100 0.062 0.000 1.011 55 T CB 1.434 70.329 68.868 0.044 0.000 1.291 55 T HN 0.623 nan 8.240 nan 0.000 0.523 56 F N 1.249 121.179 119.950 -0.033 0.000 2.523 56 F HA 0.674 5.201 4.527 0.000 0.000 0.329 56 F C 0.751 176.573 175.800 0.037 0.000 1.061 56 F CA -0.707 57.276 58.000 -0.029 0.000 0.967 56 F CB 1.697 40.660 39.000 -0.061 0.000 1.218 56 F HN 0.739 nan 8.300 nan 0.000 0.480 57 N N 2.023 120.613 118.700 -0.184 0.000 2.405 57 N HA 0.047 4.787 4.740 0.000 0.000 0.221 57 N C -1.883 173.717 175.510 0.150 0.000 1.386 57 N CA -0.293 52.836 53.050 0.131 0.000 1.332 57 N CB 0.013 38.551 38.487 0.086 0.000 1.256 57 N HN 0.571 nan 8.380 nan 0.000 0.587 58 Y N -0.040 120.109 120.300 -0.252 0.000 2.939 58 Y HA -0.205 4.345 4.550 0.000 0.000 0.070 58 Y C -0.469 175.371 175.900 -0.100 0.000 2.200 58 Y CA 0.120 58.128 58.100 -0.153 0.000 1.076 58 Y CB -1.217 37.217 38.460 -0.043 0.000 1.756 58 Y HN 0.263 nan 8.280 nan 0.000 0.308 59 Q N 2.218 121.988 119.800 -0.051 0.000 2.214 59 Q HA 0.185 4.525 4.340 0.000 0.000 0.251 59 Q C 1.348 177.354 176.000 0.011 0.000 0.936 59 Q CA -0.190 55.600 55.803 -0.021 0.000 0.894 59 Q CB 1.424 30.128 28.738 -0.058 0.000 1.252 59 Q HN 0.760 nan 8.270 nan 0.000 0.448 60 E N 2.610 122.822 120.200 0.021 0.000 2.216 60 E HA -0.197 4.153 4.350 0.000 0.000 0.192 60 E C 0.086 176.679 176.600 -0.012 0.000 0.988 60 E CA 0.758 57.173 56.400 0.025 0.000 0.834 60 E CB 0.202 29.902 29.700 0.000 0.000 0.772 60 E HN 0.645 nan 8.360 nan 0.000 0.479 61 N N 1.329 120.020 118.700 -0.016 0.000 1.188 61 N HA -0.282 4.458 4.740 0.000 0.000 0.143 61 N C 0.454 175.918 175.510 -0.076 0.000 0.392 61 N CA 2.607 55.644 53.050 -0.022 0.000 1.037 61 N CB -0.995 37.503 38.487 0.019 0.000 1.490 61 N HN 0.380 nan 8.380 nan 0.000 0.446 62 D N -1.544 118.817 120.400 -0.065 0.000 2.636 62 D HA 0.208 4.848 4.640 0.000 0.000 0.270 62 D C -0.551 175.757 176.300 0.015 0.000 1.430 62 D CA -0.171 53.749 54.000 -0.134 0.000 0.796 62 D CB 0.159 40.973 40.800 0.023 0.000 1.117 62 D HN 0.572 nan 8.370 nan 0.000 0.480 63 Y N -1.434 118.985 120.300 0.197 0.000 3.700 63 Y HA -0.168 4.382 4.550 0.000 0.000 0.373 63 Y C 0.632 176.785 175.900 0.421 0.000 1.362 63 Y CA -0.016 58.326 58.100 0.403 0.000 1.567 63 Y CB -1.222 37.407 38.460 0.283 0.000 0.795 63 Y HN -0.027 nan 8.280 nan 0.000 0.376 64 R N 2.394 123.108 120.500 0.357 0.000 2.605 64 R HA 0.173 4.513 4.340 0.000 0.000 0.271 64 R C 0.143 176.499 176.300 0.092 0.000 1.418 64 R CA -0.161 56.063 56.100 0.206 0.000 1.102 64 R CB -0.214 30.174 30.300 0.146 0.000 1.131 64 R HN 0.013 nan 8.270 nan 0.000 0.554 65 L N 1.935 123.182 121.223 0.039 0.000 2.483 65 L HA -0.120 4.220 4.340 0.000 0.000 0.277 65 L C 1.559 178.385 176.870 -0.074 0.000 1.248 65 L CA 0.794 55.603 54.840 -0.051 0.000 0.825 65 L CB 0.335 42.298 42.059 -0.160 0.000 1.096 65 L HN 0.540 nan 8.230 nan 0.000 0.512 66 N N -0.182 118.436 118.700 -0.136 0.000 2.166 66 N HA -0.088 4.653 4.740 0.000 0.000 0.186 66 N C 0.243 175.658 175.510 -0.159 0.000 1.019 66 N CA 0.869 53.772 53.050 -0.245 0.000 0.856 66 N CB 0.211 38.406 38.487 -0.487 0.000 0.993 66 N HN 0.542 nan 8.380 nan 0.000 0.426 67 C N -1.019 118.228 119.300 -0.089 0.000 2.822 67 C HA 0.795 5.255 4.460 0.000 0.000 0.341 67 C C -1.059 173.913 174.990 -0.031 0.000 1.301 67 C CA -0.993 58.023 59.018 -0.003 0.000 1.706 67 C CB 1.099 28.872 27.740 0.055 0.000 2.178 67 C HN 0.341 nan 8.230 nan 0.000 0.481 68 L N 1.208 122.412 121.223 -0.033 0.000 2.562 68 L HA 0.549 4.889 4.340 0.000 0.000 0.266 68 L C -1.121 175.729 176.870 -0.033 0.000 0.949 68 L CA -0.189 54.631 54.840 -0.033 0.000 0.879 68 L CB 1.065 43.126 42.059 0.003 0.000 1.278 68 L HN 0.633 nan 8.230 nan 0.000 0.404 69 L N 5.197 126.395 121.223 -0.042 0.000 2.400 69 L HA 0.160 4.500 4.340 0.000 0.000 0.262 69 L C 0.107 176.968 176.870 -0.014 0.000 1.309 69 L CA -0.339 54.476 54.840 -0.041 0.000 1.186 69 L CB -0.008 42.023 42.059 -0.048 0.000 1.375 69 L HN 0.656 nan 8.230 nan 0.000 0.433 70 L N 3.055 124.298 121.223 0.034 0.000 4.283 70 L HA -0.040 4.300 4.340 0.000 0.000 0.255 70 L C 0.707 177.571 176.870 -0.011 0.000 1.549 70 L CA 0.985 55.891 54.840 0.111 0.000 1.038 70 L CB -1.887 40.366 42.059 0.324 0.000 1.429 70 L HN 0.473 nan 8.230 nan 0.000 0.438 71 T N 1.123 115.610 114.554 -0.112 0.000 2.879 71 T HA 0.470 4.820 4.350 0.000 0.000 0.290 71 T C -2.241 172.344 174.700 -0.192 0.000 0.993 71 T CA -1.530 60.417 62.100 -0.256 0.000 0.975 71 T CB 1.796 70.537 68.868 -0.212 0.000 0.981 71 T HN 0.055 nan 8.240 nan 0.000 0.439 72 P HA 0.184 nan 4.420 nan 0.000 0.279 72 P C -0.381 176.807 177.300 -0.186 0.000 1.451 72 P CA -0.083 62.861 63.100 -0.260 0.000 0.783 72 P CB -0.162 31.240 31.700 -0.496 0.000 1.490 73 L N 0.402 121.559 121.223 -0.110 0.000 2.260 73 L HA 0.612 4.952 4.340 0.000 0.000 0.265 73 L C -2.257 174.629 176.870 0.027 0.000 1.015 73 L CA -2.903 51.927 54.840 -0.017 0.000 0.826 73 L CB 0.483 42.568 42.059 0.043 0.000 1.373 73 L HN -0.272 nan 8.230 nan 0.000 0.450 74 P HA 0.017 nan 4.420 nan 0.000 0.263 74 P C -0.735 176.650 177.300 0.142 0.000 1.175 74 P CA 0.309 63.474 63.100 0.109 0.000 0.761 74 P CB 0.461 32.191 31.700 0.051 0.000 0.794 75 S N 2.897 118.725 115.700 0.213 0.000 2.386 75 S HA 0.514 4.984 4.470 0.000 0.000 0.152 75 S C -1.625 173.076 174.600 0.169 0.000 1.511 75 S CA -0.342 57.933 58.200 0.125 0.000 1.246 75 S CB -0.901 62.315 63.200 0.028 0.000 1.338 75 S HN 0.263 nan 8.310 nan 0.000 0.409 76 F N 2.950 122.855 119.950 -0.074 0.000 3.167 76 F HA 0.406 4.933 4.527 0.000 0.000 0.389 76 F C -0.260 175.231 175.800 -0.515 0.000 1.233 76 F CA -0.426 57.540 58.000 -0.056 0.000 1.238 76 F CB 0.594 39.868 39.000 0.456 0.000 1.971 76 F HN 0.535 nan 8.300 nan 0.000 0.651 77 C N 3.859 122.980 119.300 -0.297 0.000 1.217 77 C HA -0.120 4.341 4.460 0.000 0.000 0.190 77 C C -2.377 172.312 174.990 -0.501 0.000 0.580 77 C CA -1.061 57.813 59.018 -0.239 0.000 3.041 77 C CB -0.558 27.203 27.740 0.035 0.000 2.244 77 C HN 0.539 nan 8.230 nan 0.000 0.545 78 P HA 0.181 nan 4.420 nan 0.000 0.266 78 P C -0.374 176.877 177.300 -0.082 0.000 1.215 78 P CA 0.612 63.511 63.100 -0.335 0.000 0.763 78 P CB 0.420 32.015 31.700 -0.175 0.000 0.806 79 D N 2.351 122.799 120.400 0.081 0.000 2.316 79 D HA 0.190 4.830 4.640 0.000 0.000 0.245 79 D C -0.580 175.944 176.300 0.373 0.000 1.171 79 D CA -0.131 54.135 54.000 0.445 0.000 0.856 79 D CB 0.585 42.035 40.800 1.083 0.000 1.090 79 D HN 0.013 nan 8.370 nan 0.000 0.476 80 S N 1.167 117.015 115.700 0.247 0.000 2.751 80 S HA 0.302 4.773 4.470 0.000 0.000 0.310 80 S C -0.013 174.677 174.600 0.151 0.000 1.128 80 S CA -0.747 57.561 58.200 0.181 0.000 0.931 80 S CB 1.444 64.717 63.200 0.122 0.000 1.177 80 S HN 0.446 nan 8.310 nan 0.000 0.530 81 S N 1.932 117.698 115.700 0.110 0.000 3.772 81 S HA 0.355 4.825 4.470 0.000 0.000 0.191 81 S C -0.166 174.479 174.600 0.074 0.000 1.060 81 S CA 0.225 58.474 58.200 0.081 0.000 1.051 81 S CB -1.444 61.792 63.200 0.060 0.000 1.578 81 S HN 0.560 nan 8.310 nan 0.000 0.481 82 S N -0.749 115.006 115.700 0.091 0.000 2.694 82 S HA 0.267 4.737 4.470 0.000 0.000 0.287 82 S C -0.343 174.334 174.600 0.127 0.000 1.143 82 S CA -0.438 57.818 58.200 0.093 0.000 1.264 82 S CB -0.469 62.783 63.200 0.086 0.000 1.264 82 S HN 0.619 nan 8.310 nan 0.000 0.421 83 G N 1.495 110.371 108.800 0.126 0.000 2.372 83 G HA2 0.572 4.532 3.960 0.000 0.000 0.323 83 G HA3 0.572 4.532 3.960 0.000 0.000 0.323 83 G C -2.377 172.619 174.900 0.161 0.000 1.152 83 G CA -1.552 43.644 45.100 0.159 0.000 0.906 83 G HN 0.386 nan 8.290 nan 0.000 0.460 84 P HA -0.073 nan 4.420 nan 0.000 0.249 84 P C 0.337 177.678 177.300 0.068 0.000 1.227 84 P CA 0.869 64.054 63.100 0.141 0.000 0.753 84 P CB 0.244 32.004 31.700 0.101 0.000 0.966 85 Q N -0.947 118.891 119.800 0.063 0.000 3.156 85 Q HA 0.647 4.987 4.340 0.000 0.000 0.301 85 Q C -0.510 175.501 176.000 0.018 0.000 1.026 85 Q CA -0.596 55.230 55.803 0.038 0.000 0.827 85 Q CB 1.641 30.421 28.738 0.070 0.000 1.490 85 Q HN -0.293 nan 8.270 nan 0.000 0.492 86 K N -1.477 118.934 120.400 0.018 0.000 9.758 86 K HA -0.094 4.226 4.320 0.000 0.000 1.104 86 K C 0.003 176.601 176.600 -0.004 0.000 0.895 86 K CA 0.649 56.944 56.287 0.013 0.000 0.808 86 K CB -1.132 31.369 32.500 0.002 0.000 1.529 86 K HN 0.806 nan 8.250 nan 0.000 0.667 87 T N 0.944 115.506 114.554 0.013 0.000 13.229 87 T HA -0.353 3.997 4.350 0.000 0.000 0.419 87 T C 0.030 174.614 174.700 -0.193 0.000 1.441 87 T CA 3.116 65.203 62.100 -0.022 0.000 2.359 87 T CB -1.317 67.543 68.868 -0.014 0.000 2.807 87 T HN 0.619 nan 8.240 nan 0.000 0.623 88 K N 3.047 123.333 120.400 -0.190 0.000 2.359 88 K HA 0.336 4.656 4.320 0.000 0.000 0.256 88 K C 0.775 177.191 176.600 -0.307 0.000 1.194 88 K CA 0.307 56.438 56.287 -0.261 0.000 1.234 88 K CB -1.113 31.306 32.500 -0.135 0.000 0.776 88 K HN 1.144 nan 8.250 nan 0.000 0.504 89 A N 3.621 126.119 122.820 -0.536 0.000 2.786 89 A HA -0.189 4.132 4.320 0.000 0.000 0.356 89 A C -1.565 175.951 177.584 -0.113 0.000 1.999 89 A CA -0.067 51.751 52.037 -0.364 0.000 2.281 89 A CB -0.681 18.187 19.000 -0.220 0.000 1.358 89 A HN 0.593 nan 8.150 nan 0.000 0.592 90 P HA 0.567 nan 4.420 nan 0.000 0.338 90 P C -0.103 177.110 177.300 -0.145 0.000 1.428 90 P CA 0.805 63.836 63.100 -0.115 0.000 0.867 90 P CB -0.025 31.614 31.700 -0.100 0.000 2.125 91 V N -5.096 114.724 119.914 -0.155 0.000 2.119 91 V HA -0.052 4.068 4.120 0.000 0.000 0.328 91 V C -0.820 175.176 176.094 -0.163 0.000 1.640 91 V CA -0.907 61.317 62.300 -0.127 0.000 0.790 91 V CB -0.926 30.837 31.823 -0.101 0.000 1.178 91 V HN 0.467 nan 8.190 nan 0.000 0.243 92 Q N 1.603 121.358 119.800 -0.075 0.000 2.323 92 Q HA 0.208 4.548 4.340 0.000 0.000 0.257 92 Q C 0.188 176.205 176.000 0.029 0.000 1.022 92 Q CA -0.117 55.681 55.803 -0.008 0.000 0.919 92 Q CB 0.609 29.355 28.738 0.013 0.000 1.220 92 Q HN 0.682 nan 8.270 nan 0.000 0.427 93 W N 2.956 124.145 121.300 -0.185 0.000 2.381 93 W HA 0.003 4.664 4.660 0.000 0.000 0.323 93 W C 0.257 176.451 176.519 -0.541 0.000 1.194 93 W CA 1.053 58.140 57.345 -0.429 0.000 1.296 93 W CB 0.175 29.297 29.460 -0.565 0.000 1.175 93 W HN 0.666 nan 8.180 nan 0.000 0.465 94 R N -1.033 119.353 120.500 -0.189 0.000 2.502 94 R HA -0.108 4.232 4.340 0.000 0.000 0.310 94 R C -1.911 174.351 176.300 -0.063 0.000 1.019 94 R CA 0.544 56.632 56.100 -0.019 0.000 0.603 94 R CB -1.954 28.500 30.300 0.256 0.000 1.615 94 R HN 0.306 nan 8.270 nan 0.000 0.395 95 W N -1.279 119.981 121.300 -0.067 0.000 3.070 95 W HA 0.036 4.696 4.660 0.000 0.000 0.457 95 W C -2.257 174.107 176.519 -0.259 0.000 1.790 95 W CA -0.453 56.790 57.345 -0.171 0.000 0.462 95 W CB -1.488 27.866 29.460 -0.176 0.000 2.861 95 W HN 0.157 nan 8.180 nan 0.000 0.423 96 V N 4.779 124.666 119.914 -0.045 0.000 2.539 96 V HA 0.874 4.994 4.120 0.000 0.000 0.292 96 V C -0.056 175.975 176.094 -0.105 0.000 1.045 96 V CA -0.674 61.543 62.300 -0.138 0.000 0.945 96 V CB 1.653 33.415 31.823 -0.101 0.000 0.993 96 V HN 0.689 nan 8.190 nan 0.000 0.464 97 R N 4.060 124.455 120.500 -0.175 0.000 2.513 97 R HA 0.724 5.064 4.340 0.000 0.000 0.301 97 R C -0.510 175.670 176.300 -0.200 0.000 0.968 97 R CA 0.628 56.621 56.100 -0.178 0.000 0.872 97 R CB 1.389 31.548 30.300 -0.235 0.000 1.177 97 R HN 1.115 nan 8.270 nan 0.000 0.444 98 S N 1.373 116.967 115.700 -0.177 0.000 3.900 98 S HA -0.016 4.454 4.470 0.000 0.000 0.700 98 S C -0.132 174.355 174.600 -0.190 0.000 1.109 98 S CA 0.285 58.392 58.200 -0.156 0.000 1.200 98 S CB -0.783 62.339 63.200 -0.132 0.000 0.475 98 S HN 0.987 nan 8.310 nan 0.000 0.721 99 G N -0.145 108.579 108.800 -0.126 0.000 4.864 99 G HA2 0.564 4.525 3.960 0.000 0.000 0.280 99 G HA3 0.564 4.525 3.960 0.000 0.000 0.280 99 G C 1.062 175.944 174.900 -0.030 0.000 1.239 99 G CA 0.938 45.989 45.100 -0.083 0.000 0.951 99 G HN 2.095 nan 8.290 nan 0.000 0.583 100 G N -0.870 107.918 108.800 -0.019 0.000 2.196 100 G HA2 -0.248 3.712 3.960 0.000 0.000 0.268 100 G HA3 -0.248 3.712 3.960 0.000 0.000 0.268 100 G C 0.571 175.530 174.900 0.098 0.000 0.975 100 G CA 1.039 46.196 45.100 0.095 0.000 0.648 100 G HN 1.402 nan 8.290 nan 0.000 0.538 101 V N -2.818 117.128 119.914 0.053 0.000 3.240 101 V HA 0.542 4.663 4.120 0.000 0.000 0.306 101 V C 1.073 177.184 176.094 0.029 0.000 1.227 101 V CA -0.405 61.918 62.300 0.038 0.000 1.047 101 V CB 1.384 33.221 31.823 0.023 0.000 1.203 101 V HN 0.058 nan 8.190 nan 0.000 0.471 102 N N 0.064 118.778 118.700 0.024 0.000 2.270 102 N HA 0.465 5.205 4.740 0.000 0.000 0.198 102 N C 0.262 175.780 175.510 0.012 0.000 1.117 102 N CA 0.619 53.679 53.050 0.018 0.000 0.845 102 N CB 0.711 39.209 38.487 0.018 0.000 0.980 102 N HN 1.031 nan 8.380 nan 0.000 0.486 103 G N -0.480 108.326 108.800 0.010 0.000 2.352 103 G HA2 0.432 4.392 3.960 0.000 0.000 0.303 103 G HA3 0.432 4.392 3.960 0.000 0.000 0.303 103 G C -1.405 173.495 174.900 0.000 0.000 1.593 103 G CA -0.234 44.867 45.100 0.002 0.000 0.963 103 G HN 0.185 nan 8.290 nan 0.000 0.685 104 A N 0.433 123.244 122.820 -0.015 0.000 4.238 104 A HA 0.902 5.222 4.320 0.000 0.000 0.196 104 A C 0.471 178.028 177.584 -0.044 0.000 0.732 104 A CA 0.327 52.350 52.037 -0.023 0.000 0.721 104 A CB 0.076 19.049 19.000 -0.046 0.000 1.642 104 A HN 1.999 nan 8.150 nan 0.000 0.861 105 N N -1.454 117.184 118.700 -0.105 0.000 2.402 105 N HA -0.169 4.572 4.740 0.000 0.000 0.292 105 N C -0.701 174.735 175.510 -0.124 0.000 1.488 105 N CA 1.263 54.153 53.050 -0.265 0.000 0.667 105 N CB -0.460 37.854 38.487 -0.289 0.000 0.954 105 N HN 1.002 nan 8.380 nan 0.000 0.478 106 F N -2.487 117.463 119.950 0.001 0.000 1.674 106 F HA -0.138 4.389 4.527 0.000 0.000 0.515 106 F C -1.208 174.569 175.800 -0.038 0.000 0.494 106 F CA 0.597 58.577 58.000 -0.034 0.000 2.262 106 F CB -1.989 36.980 39.000 -0.052 0.000 3.120 106 F HN 0.348 nan 8.300 nan 0.000 0.231 107 P HA -0.084 nan 4.420 nan 0.000 0.271 107 P C -0.104 177.256 177.300 0.100 0.000 1.688 107 P CA 0.377 63.527 63.100 0.083 0.000 1.426 107 P CB 0.230 31.954 31.700 0.040 0.000 0.589 108 L N 0.129 121.388 121.223 0.060 0.000 2.372 108 L HA 0.289 4.629 4.340 0.000 0.000 0.274 108 L C 0.688 177.484 176.870 -0.123 0.000 0.988 108 L CA -0.373 54.475 54.840 0.012 0.000 0.833 108 L CB 1.246 43.420 42.059 0.191 0.000 1.236 108 L HN 0.321 nan 8.230 nan 0.000 0.410 109 M N 2.490 121.884 119.600 -0.342 0.000 2.581 109 M HA 0.031 4.511 4.480 0.000 0.000 0.224 109 M C 0.726 176.445 176.300 -0.969 0.000 1.171 109 M CA 0.308 55.115 55.300 -0.823 0.000 0.993 109 M CB -0.002 31.922 32.600 -1.126 0.000 1.685 109 M HN 0.579 nan 8.290 nan 0.000 0.479 110 T N 0.141 114.503 114.554 -0.320 0.000 3.584 110 T HA 0.206 4.556 4.350 0.000 0.000 0.259 110 T C -0.288 174.666 174.700 0.422 0.000 1.009 110 T CA -0.422 61.743 62.100 0.109 0.000 1.103 110 T CB -0.139 68.746 68.868 0.030 0.000 1.099 110 T HN 0.218 nan 8.240 nan 0.000 0.539 111 K N 2.101 122.826 120.400 0.541 0.000 4.532 111 K HA -0.214 4.106 4.320 0.000 0.000 0.567 111 K C -0.228 176.513 176.600 0.235 0.000 1.961 111 K CA 1.150 57.657 56.287 0.366 0.000 1.415 111 K CB 0.013 32.693 32.500 0.301 0.000 1.738 111 K HN 0.618 nan 8.250 nan 0.000 0.295 112 Q N 1.137 121.048 119.800 0.185 0.000 2.814 112 Q HA 0.314 4.654 4.340 0.000 0.000 0.322 112 Q C -1.556 174.523 176.000 0.131 0.000 0.888 112 Q CA -0.959 54.924 55.803 0.133 0.000 0.768 112 Q CB 1.142 29.950 28.738 0.116 0.000 1.443 112 Q HN 0.483 nan 8.270 nan 0.000 0.497 113 D N -0.016 120.445 120.400 0.102 0.000 2.505 113 D HA 0.188 4.828 4.640 0.000 0.000 0.242 113 D C -0.302 176.114 176.300 0.193 0.000 1.136 113 D CA -0.061 54.020 54.000 0.136 0.000 0.954 113 D CB 0.039 40.885 40.800 0.077 0.000 1.002 113 D HN 0.492 nan 8.370 nan 0.000 0.512 114 Y N 2.269 122.631 120.300 0.102 0.000 2.193 114 Y HA -0.266 4.284 4.550 0.000 0.000 0.285 114 Y C 2.166 178.131 175.900 0.109 0.000 1.166 114 Y CA 2.035 60.199 58.100 0.106 0.000 1.181 114 Y CB 0.213 38.726 38.460 0.088 0.000 0.976 114 Y HN 0.502 nan 8.280 nan 0.000 0.520 115 A N -1.689 121.296 122.820 0.274 0.000 2.123 115 A HA -0.104 4.216 4.320 0.000 0.000 0.214 115 A C 1.753 179.460 177.584 0.204 0.000 1.152 115 A CA 0.886 53.054 52.037 0.218 0.000 0.728 115 A CB -0.934 18.158 19.000 0.155 0.000 0.814 115 A HN 0.558 nan 8.150 nan 0.000 0.464 116 F N -0.900 119.049 119.950 -0.001 0.000 2.754 116 F HA 0.282 4.809 4.527 0.000 0.000 0.297 116 F C 1.198 176.928 175.800 -0.118 0.000 1.122 116 F CA 0.169 58.096 58.000 -0.122 0.000 1.400 116 F CB 0.109 39.004 39.000 -0.175 0.000 1.117 116 F HN 0.130 nan 8.300 nan 0.000 0.587 117 L N -0.931 120.386 121.223 0.156 0.000 2.567 117 L HA 0.122 4.462 4.340 0.000 0.000 0.225 117 L C 1.572 178.379 176.870 -0.104 0.000 1.119 117 L CA 0.863 55.699 54.840 -0.006 0.000 0.871 117 L CB -0.505 41.516 42.059 -0.064 0.000 1.036 117 L HN 0.258 nan 8.230 nan 0.000 0.459 118 C N -1.435 117.849 119.300 -0.027 0.000 2.513 118 C HA 0.164 4.625 4.460 0.000 0.000 0.292 118 C C 1.488 176.436 174.990 -0.071 0.000 1.359 118 C CA -0.144 58.862 59.018 -0.020 0.000 1.778 118 C CB -0.397 27.399 27.740 0.093 0.000 2.180 118 C HN 0.454 nan 8.230 nan 0.000 0.509 119 F N 1.112 120.981 119.950 -0.134 0.000 2.899 119 F HA 0.262 4.789 4.527 0.000 0.000 0.308 119 F C 1.427 176.966 175.800 -0.436 0.000 1.221 119 F CA 0.009 57.935 58.000 -0.123 0.000 1.265 119 F CB 0.077 39.200 39.000 0.205 0.000 1.253 119 F HN -0.040 nan 8.300 nan 0.000 0.534 120 S N 1.874 117.203 115.700 -0.617 0.000 2.768 120 S HA 0.147 4.617 4.470 0.000 0.000 0.246 120 S C -2.316 171.680 174.600 -1.008 0.000 1.006 120 S CA -0.986 56.581 58.200 -1.056 0.000 1.075 120 S CB -0.505 62.200 63.200 -0.825 0.000 0.786 120 S HN 0.091 nan 8.310 nan 0.000 0.468 121 P HA 0.195 nan 4.420 nan 0.000 0.263 121 P C -0.830 176.337 177.300 -0.222 0.000 1.345 121 P CA 0.153 63.013 63.100 -0.400 0.000 1.119 121 P CB -1.073 30.503 31.700 -0.207 0.000 1.363 122 F N -1.206 118.703 119.950 -0.069 0.000 2.837 122 F HA 0.045 4.572 4.527 0.000 0.000 0.274 122 F C 0.387 176.152 175.800 -0.058 0.000 0.856 122 F CA -0.918 57.054 58.000 -0.047 0.000 1.204 122 F CB -1.724 37.288 39.000 0.019 0.000 1.439 122 F HN -0.135 nan 8.300 nan 0.000 0.797 123 T N 0.935 115.481 114.554 -0.014 0.000 2.699 123 T HA -0.033 4.317 4.350 0.000 0.000 0.268 123 T C 0.256 174.607 174.700 -0.582 0.000 1.036 123 T CA 1.780 63.667 62.100 -0.355 0.000 1.147 123 T CB -0.213 68.300 68.868 -0.592 0.000 0.862 123 T HN 0.378 nan 8.240 nan 0.000 0.446 124 F N 0.722 120.925 119.950 0.422 0.000 2.546 124 F HA 0.574 5.101 4.527 0.000 0.000 0.320 124 F C -0.490 175.624 175.800 0.522 0.000 1.076 124 F CA -2.778 55.456 58.000 0.389 0.000 0.928 124 F CB 1.205 40.374 39.000 0.281 0.000 1.189 124 F HN 0.099 nan 8.300 nan 0.000 0.465 125 Y N -0.875 119.766 120.300 0.570 0.000 2.536 125 Y HA 0.748 5.298 4.550 0.000 0.000 0.347 125 Y C -0.999 175.114 175.900 0.354 0.000 1.000 125 Y CA -1.530 56.753 58.100 0.305 0.000 1.051 125 Y CB 1.622 40.212 38.460 0.216 0.000 1.259 125 Y HN 0.434 nan 8.280 nan 0.000 0.468 126 K N 2.859 123.545 120.400 0.475 0.000 2.483 126 K HA 0.605 4.925 4.320 0.000 0.000 0.256 126 K C -1.702 175.121 176.600 0.371 0.000 0.961 126 K CA -0.367 56.204 56.287 0.473 0.000 0.873 126 K CB 1.549 34.363 32.500 0.522 0.000 1.107 126 K HN 0.984 nan 8.250 nan 0.000 0.432 127 C N 2.238 121.778 119.300 0.401 0.000 3.171 127 C HA 0.500 4.960 4.460 0.000 0.000 0.308 127 C C -1.418 173.733 174.990 0.267 0.000 1.334 127 C CA -0.566 58.657 59.018 0.342 0.000 1.473 127 C CB 1.654 29.630 27.740 0.395 0.000 1.866 127 C HN 0.877 nan 8.230 nan 0.000 0.465 128 D N 2.405 122.899 120.400 0.157 0.000 2.453 128 D HA 0.509 5.149 4.640 0.000 0.000 0.238 128 D C -1.056 175.253 176.300 0.015 0.000 1.088 128 D CA -0.098 53.917 54.000 0.025 0.000 0.854 128 D CB 1.214 42.044 40.800 0.049 0.000 1.076 128 D HN 0.391 nan 8.370 nan 0.000 0.533 129 L N 3.000 124.149 121.223 -0.124 0.000 2.257 129 L HA 0.308 4.648 4.340 0.000 0.000 0.290 129 L C -0.070 176.726 176.870 -0.123 0.000 1.044 129 L CA -0.491 54.352 54.840 0.005 0.000 0.810 129 L CB 1.202 43.354 42.059 0.155 0.000 1.193 129 L HN 0.372 nan 8.230 nan 0.000 0.425 130 E N 4.065 124.186 120.200 -0.132 0.000 1.993 130 E HA 0.288 4.639 4.350 0.000 0.000 0.271 130 E C -0.834 175.562 176.600 -0.339 0.000 1.008 130 E CA -0.551 55.707 56.400 -0.237 0.000 0.814 130 E CB 1.058 30.657 29.700 -0.169 0.000 1.098 130 E HN 0.438 nan 8.360 nan 0.000 0.407 131 V N 4.235 123.787 119.914 -0.604 0.000 2.427 131 V HA 0.305 4.425 4.120 0.000 0.000 0.268 131 V C -0.495 175.191 176.094 -0.680 0.000 1.046 131 V CA 0.176 62.040 62.300 -0.727 0.000 0.970 131 V CB 1.129 32.212 31.823 -1.234 0.000 1.001 131 V HN 0.682 nan 8.190 nan 0.000 0.476 132 T N 6.905 121.240 114.554 -0.365 0.000 3.149 132 T HA 0.246 4.596 4.350 0.000 0.000 0.373 132 T C -0.091 174.520 174.700 -0.147 0.000 1.364 132 T CA 0.071 62.033 62.100 -0.230 0.000 1.110 132 T CB 0.579 69.349 68.868 -0.163 0.000 1.127 132 T HN 1.216 nan 8.240 nan 0.000 0.576 133 V N 2.369 122.217 119.914 -0.110 0.000 2.400 133 V HA 0.394 4.514 4.120 0.000 0.000 0.263 133 V C -0.045 176.043 176.094 -0.009 0.000 1.026 133 V CA 0.160 62.447 62.300 -0.022 0.000 1.077 133 V CB -0.142 31.715 31.823 0.057 0.000 1.054 133 V HN 0.620 nan 8.190 nan 0.000 0.477 134 S N 5.807 121.497 115.700 -0.017 0.000 2.474 134 S HA 0.717 5.187 4.470 0.000 0.000 0.321 134 S C 1.277 175.874 174.600 -0.005 0.000 1.080 134 S CA 0.030 58.222 58.200 -0.014 0.000 1.106 134 S CB 1.382 64.567 63.200 -0.025 0.000 0.984 134 S HN 1.601 nan 8.310 nan 0.000 0.464 135 A N 3.923 126.741 122.820 -0.003 0.000 2.444 135 A HA -0.214 4.106 4.320 0.000 0.000 0.267 135 A C 1.251 178.834 177.584 -0.002 0.000 2.810 135 A CA 2.129 54.164 52.037 -0.003 0.000 1.029 135 A CB -0.922 18.075 19.000 -0.005 0.000 0.520 135 A HN 1.255 nan 8.150 nan 0.000 0.443 136 L N -3.743 117.479 121.223 -0.003 0.000 3.768 136 L HA -0.090 4.250 4.340 0.000 0.000 0.418 136 L C 0.342 177.211 176.870 -0.001 0.000 0.864 136 L CA 1.040 55.880 54.840 0.000 0.000 1.827 136 L CB -1.874 40.188 42.059 0.005 0.000 1.659 136 L HN 1.692 nan 8.230 nan 0.000 0.510 137 G N -1.878 106.919 108.800 -0.004 0.000 2.727 137 G HA2 0.498 4.458 3.960 0.000 0.000 0.289 137 G HA3 0.498 4.458 3.960 0.000 0.000 0.289 137 G C 0.229 175.126 174.900 -0.006 0.000 1.418 137 G CA 0.693 45.789 45.100 -0.006 0.000 0.818 137 G HN -0.051 nan 8.290 nan 0.000 0.486 138 T N -1.421 113.129 114.554 -0.006 0.000 2.954 138 T HA 0.218 4.568 4.350 0.000 0.000 0.252 138 T C 0.405 175.101 174.700 -0.007 0.000 0.983 138 T CA 0.585 62.682 62.100 -0.006 0.000 0.941 138 T CB -0.157 68.709 68.868 -0.004 0.000 1.141 138 T HN 0.330 nan 8.240 nan 0.000 0.500 139 D N 1.879 122.273 120.400 -0.009 0.000 2.380 139 D HA 0.268 4.909 4.640 0.000 0.000 0.254 139 D C 0.132 176.424 176.300 -0.014 0.000 1.288 139 D CA 0.451 54.444 54.000 -0.012 0.000 1.008 139 D CB 0.753 41.544 40.800 -0.015 0.000 1.099 139 D HN 0.184 nan 8.370 nan 0.000 0.537 140 T N -0.319 114.225 114.554 -0.016 0.000 2.806 140 T HA 0.459 4.809 4.350 0.000 0.000 0.290 140 T C -0.638 174.043 174.700 -0.032 0.000 0.966 140 T CA -0.712 61.377 62.100 -0.019 0.000 1.060 140 T CB 0.216 69.076 68.868 -0.014 0.000 0.927 140 T HN 0.034 nan 8.240 nan 0.000 0.485 141 V N 4.620 124.511 119.914 -0.037 0.000 2.547 141 V HA 0.776 4.896 4.120 0.000 0.000 0.299 141 V C 0.864 176.900 176.094 -0.097 0.000 1.040 141 V CA -0.922 61.343 62.300 -0.059 0.000 0.913 141 V CB 1.118 32.912 31.823 -0.048 0.000 0.992 141 V HN 1.167 nan 8.190 nan 0.000 0.449 142 A N 2.705 125.445 122.820 -0.133 0.000 2.336 142 A HA 0.924 5.244 4.320 0.000 0.000 0.291 142 A C 0.165 177.612 177.584 -0.228 0.000 1.266 142 A CA -0.236 51.663 52.037 -0.231 0.000 0.891 142 A CB 1.265 20.140 19.000 -0.207 0.000 1.366 142 A HN 1.230 nan 8.150 nan 0.000 0.507 143 S N -2.926 112.586 115.700 -0.314 0.000 3.028 143 S HA 0.325 4.795 4.470 0.000 0.000 0.242 143 S C -1.705 172.743 174.600 -0.254 0.000 0.628 143 S CA -0.197 57.882 58.200 -0.203 0.000 0.803 143 S CB -0.328 62.807 63.200 -0.110 0.000 1.006 143 S HN 1.526 nan 8.310 nan 0.000 0.611 144 V N 4.503 124.359 119.914 -0.097 0.000 2.932 144 V HA 0.702 4.822 4.120 0.000 0.000 0.307 144 V C -1.028 175.090 176.094 0.039 0.000 1.147 144 V CA -0.619 61.678 62.300 -0.006 0.000 0.951 144 V CB 2.038 33.871 31.823 0.018 0.000 1.031 144 V HN 0.800 nan 8.190 nan 0.000 0.426 145 L N 4.359 125.602 121.223 0.033 0.000 2.446 145 L HA 0.595 4.935 4.340 0.000 0.000 0.268 145 L C -0.245 176.703 176.870 0.129 0.000 0.975 145 L CA -0.216 54.687 54.840 0.106 0.000 0.848 145 L CB 1.598 43.722 42.059 0.107 0.000 1.225 145 L HN 0.557 nan 8.230 nan 0.000 0.410 146 R N 2.683 123.384 120.500 0.334 0.000 2.265 146 R HA 0.270 4.610 4.340 0.000 0.000 0.319 146 R C -1.625 175.000 176.300 0.540 0.000 1.006 146 R CA -0.556 55.909 56.100 0.608 0.000 0.880 146 R CB 1.162 31.832 30.300 0.616 0.000 1.077 146 R HN 0.591 nan 8.270 nan 0.000 0.454 147 W N 4.551 125.892 121.300 0.068 0.000 2.296 147 W HA 0.488 5.148 4.660 0.000 0.000 0.316 147 W C -1.265 175.157 176.519 -0.162 0.000 1.022 147 W CA -0.548 56.664 57.345 -0.222 0.000 1.324 147 W CB 1.130 30.491 29.460 -0.165 0.000 1.227 147 W HN 0.612 nan 8.180 nan 0.000 0.409 148 A N 8.685 130.936 122.820 -0.948 0.000 2.279 148 A HA 0.522 4.842 4.320 0.000 0.000 0.306 148 A C -2.385 174.690 177.584 -0.848 0.000 1.300 148 A CA -1.616 50.080 52.037 -0.569 0.000 0.925 148 A CB -0.127 18.736 19.000 -0.227 0.000 1.152 148 A HN 0.444 nan 8.150 nan 0.000 0.544 149 P HA 0.011 nan 4.420 nan 0.000 0.267 149 P C 1.209 178.319 177.300 -0.316 0.000 1.205 149 P CA 0.261 62.930 63.100 -0.718 0.000 0.765 149 P CB 0.773 32.172 31.700 -0.502 0.000 0.828 150 T N 1.627 116.066 114.554 -0.191 0.000 2.778 150 T HA -0.126 4.224 4.350 0.000 0.000 0.269 150 T C 1.504 176.170 174.700 -0.057 0.000 1.050 150 T CA 1.834 63.872 62.100 -0.104 0.000 1.137 150 T CB -1.015 67.835 68.868 -0.029 0.000 0.860 150 T HN 0.511 nan 8.240 nan 0.000 0.468 151 G N 0.609 109.385 108.800 -0.040 0.000 3.496 151 G HA2 0.586 4.546 3.960 0.000 0.000 0.273 151 G HA3 0.586 4.546 3.960 0.000 0.000 0.273 151 G C 0.006 174.894 174.900 -0.020 0.000 1.279 151 G CA 0.148 45.237 45.100 -0.019 0.000 1.041 151 G HN 0.788 nan 8.290 nan 0.000 0.539 152 A N 0.535 123.341 122.820 -0.024 0.000 2.435 152 A HA 0.829 5.149 4.320 0.000 0.000 0.304 152 A C -2.770 174.840 177.584 0.043 0.000 1.064 152 A CA -1.626 50.411 52.037 0.000 0.000 0.727 152 A CB 1.565 20.555 19.000 -0.017 0.000 1.284 152 A HN 0.057 nan 8.150 nan 0.000 0.415 153 P HA 0.140 nan 4.420 nan 0.000 0.258 153 P C 0.819 178.234 177.300 0.191 0.000 1.187 153 P CA 0.706 63.855 63.100 0.082 0.000 0.767 153 P CB 0.626 32.350 31.700 0.039 0.000 0.770 154 A N 2.784 125.731 122.820 0.212 0.000 2.186 154 A HA -0.104 4.216 4.320 0.000 0.000 0.219 154 A C 0.559 178.543 177.584 0.666 0.000 1.159 154 A CA 1.289 53.584 52.037 0.431 0.000 0.680 154 A CB -0.410 18.754 19.000 0.273 0.000 0.787 154 A HN 0.457 nan 8.150 nan 0.000 0.467 155 D N -2.750 117.790 120.400 0.233 0.000 2.857 155 D HA 0.509 5.149 4.640 0.000 0.000 0.227 155 D C -1.197 175.009 176.300 -0.157 0.000 1.192 155 D CA -0.183 53.809 54.000 -0.014 0.000 0.857 155 D CB 2.179 43.030 40.800 0.084 0.000 1.645 155 D HN -0.214 nan 8.370 nan 0.000 0.482 156 V N 2.220 121.928 119.914 -0.343 0.000 2.570 156 V HA 0.095 4.215 4.120 0.000 0.000 0.271 156 V C 0.989 176.925 176.094 -0.265 0.000 1.005 156 V CA -0.172 61.961 62.300 -0.278 0.000 1.111 156 V CB 1.250 32.882 31.823 -0.320 0.000 1.259 156 V HN 0.645 nan 8.190 nan 0.000 0.571 157 T N 1.351 115.835 114.554 -0.116 0.000 3.227 157 T HA 0.022 4.372 4.350 0.000 0.000 0.257 157 T C 0.556 175.274 174.700 0.031 0.000 1.162 157 T CA 0.680 62.814 62.100 0.057 0.000 1.051 157 T CB -0.352 68.616 68.868 0.166 0.000 0.953 157 T HN 0.565 nan 8.240 nan 0.000 0.535 158 D N 1.588 121.970 120.400 -0.030 0.000 2.277 158 D HA 0.296 4.936 4.640 0.000 0.000 0.250 158 D C 0.145 176.430 176.300 -0.024 0.000 1.032 158 D CA -0.398 53.590 54.000 -0.020 0.000 0.947 158 D CB 1.090 41.870 40.800 -0.034 0.000 1.159 158 D HN 0.324 nan 8.370 nan 0.000 0.460 159 Q N 0.524 120.321 119.800 -0.004 0.000 2.235 159 Q HA 0.340 4.680 4.340 0.000 0.000 0.256 159 Q C 1.394 177.400 176.000 0.009 0.000 0.951 159 Q CA -0.796 55.013 55.803 0.010 0.000 0.890 159 Q CB 2.265 31.015 28.738 0.021 0.000 1.279 159 Q HN 0.317 nan 8.270 nan 0.000 0.444 160 L N 0.897 122.129 121.223 0.015 0.000 2.119 160 L HA -0.295 4.045 4.340 0.000 0.000 0.226 160 L C 0.497 177.384 176.870 0.029 0.000 1.093 160 L CA 1.125 55.978 54.840 0.022 0.000 0.806 160 L CB -0.539 41.541 42.059 0.036 0.000 0.902 160 L HN 0.762 nan 8.230 nan 0.000 0.444 161 I N 0.027 120.617 120.570 0.032 0.000 6.400 161 I HA -0.227 3.943 4.170 0.000 0.000 0.126 161 I C 0.680 176.825 176.117 0.046 0.000 1.494 161 I CA 1.435 62.753 61.300 0.031 0.000 2.484 161 I CB -1.196 36.812 38.000 0.013 0.000 2.837 161 I HN 0.595 nan 8.210 nan 0.000 0.286 162 G N 3.569 112.412 108.800 0.071 0.000 2.113 162 G HA2 0.016 3.976 3.960 0.000 0.000 0.082 162 G HA3 0.016 3.976 3.960 0.000 0.000 0.082 162 G C -0.453 174.562 174.900 0.192 0.000 1.155 162 G CA 0.073 45.235 45.100 0.104 0.000 1.241 162 G HN 0.772 nan 8.290 nan 0.000 0.453 163 Y N 1.782 122.103 120.300 0.035 0.000 3.256 163 Y HA 0.476 5.026 4.550 0.000 0.000 0.220 163 Y C 0.017 175.953 175.900 0.059 0.000 0.896 163 Y CA 0.336 58.460 58.100 0.040 0.000 1.167 163 Y CB 0.531 39.011 38.460 0.034 0.000 1.267 163 Y HN 0.552 nan 8.280 nan 0.000 0.687 164 T N 4.202 118.808 114.554 0.086 0.000 2.829 164 T HA 0.401 4.751 4.350 0.000 0.000 0.282 164 T C -2.737 171.992 174.700 0.049 0.000 0.990 164 T CA -1.526 60.625 62.100 0.085 0.000 1.028 164 T CB 1.523 70.445 68.868 0.090 0.000 0.951 164 T HN 0.007 nan 8.240 nan 0.000 0.460 165 P HA 0.125 nan 4.420 nan 0.000 0.267 165 P C 0.332 177.672 177.300 0.066 0.000 1.200 165 P CA -0.131 63.001 63.100 0.054 0.000 0.772 165 P CB 0.533 32.284 31.700 0.084 0.000 0.855 166 S N 2.120 117.839 115.700 0.032 0.000 2.587 166 S HA 0.072 4.542 4.470 0.000 0.000 0.252 166 S C 0.582 175.162 174.600 -0.034 0.000 1.282 166 S CA -0.440 57.754 58.200 -0.010 0.000 0.977 166 S CB -0.481 62.700 63.200 -0.033 0.000 1.015 166 S HN 0.482 nan 8.310 nan 0.000 0.557 167 L N 0.730 121.849 121.223 -0.173 0.000 4.328 167 L HA -0.213 4.127 4.340 0.000 0.000 0.496 167 L C 0.886 177.728 176.870 -0.048 0.000 1.047 167 L CA 1.448 56.160 54.840 -0.213 0.000 0.733 167 L CB -2.089 39.742 42.059 -0.380 0.000 1.714 167 L HN 0.852 nan 8.230 nan 0.000 0.812 168 G N -0.776 108.072 108.800 0.079 0.000 4.008 168 G HA2 0.235 4.195 3.960 0.000 0.000 0.278 168 G HA3 0.235 4.195 3.960 0.000 0.000 0.278 168 G C 0.682 175.692 174.900 0.182 0.000 1.021 168 G CA -0.149 45.129 45.100 0.296 0.000 0.833 168 G HN 0.389 nan 8.290 nan 0.000 0.454 169 E N 1.275 121.516 120.200 0.068 0.000 2.411 169 E HA 0.242 4.592 4.350 0.000 0.000 0.204 169 E C 0.916 177.502 176.600 -0.023 0.000 1.059 169 E CA -0.025 56.372 56.400 -0.005 0.000 1.112 169 E CB 0.577 30.242 29.700 -0.058 0.000 1.168 169 E HN 0.485 nan 8.360 nan 0.000 0.445 170 T N -3.814 110.746 114.554 0.010 0.000 2.724 170 T HA 0.447 4.797 4.350 0.000 0.000 0.274 170 T C 0.668 175.327 174.700 -0.068 0.000 0.984 170 T CA -0.824 61.269 62.100 -0.012 0.000 1.024 170 T CB 2.001 70.909 68.868 0.067 0.000 1.320 170 T HN 0.042 nan 8.240 nan 0.000 0.555 171 R N -0.501 119.980 120.500 -0.031 0.000 2.573 171 R HA 0.263 4.603 4.340 0.000 0.000 0.224 171 R C 0.077 176.387 176.300 0.017 0.000 0.904 171 R CA -0.293 55.787 56.100 -0.032 0.000 0.995 171 R CB 0.196 30.480 30.300 -0.026 0.000 1.430 171 R HN 0.665 nan 8.270 nan 0.000 0.631 172 N N 2.678 121.411 118.700 0.054 0.000 2.458 172 N HA 0.068 4.808 4.740 0.000 0.000 0.258 172 N C -2.475 173.143 175.510 0.179 0.000 1.219 172 N CA -1.123 51.996 53.050 0.115 0.000 0.902 172 N CB 0.992 39.558 38.487 0.132 0.000 1.076 172 N HN 0.003 nan 8.380 nan 0.000 0.455 173 P HA -0.029 nan 4.420 nan 0.000 0.258 173 P C -1.144 176.310 177.300 0.257 0.000 1.187 173 P CA 0.570 63.806 63.100 0.227 0.000 0.767 173 P CB 0.142 32.007 31.700 0.275 0.000 0.770 174 H N 3.293 122.400 119.070 0.062 0.000 2.467 174 H HA 0.604 5.160 4.556 0.000 0.000 0.331 174 H C -0.296 175.027 175.328 -0.009 0.000 1.120 174 H CA -0.344 55.735 56.048 0.052 0.000 1.270 174 H CB 0.867 30.647 29.762 0.029 0.000 1.466 174 H HN 0.267 nan 8.280 nan 0.000 0.504 175 M N 4.549 124.136 119.600 -0.022 0.000 2.098 175 M HA 0.146 4.626 4.480 0.000 0.000 0.265 175 M C -1.744 174.618 176.300 0.102 0.000 0.940 175 M CA -0.406 54.890 55.300 -0.006 0.000 1.007 175 M CB 1.380 33.895 32.600 -0.142 0.000 1.823 175 M HN 0.524 nan 8.290 nan 0.000 0.453 176 W N 5.271 126.554 121.300 -0.028 0.000 2.600 176 W HA 0.466 5.126 4.660 0.000 0.000 0.325 176 W C -1.839 174.687 176.519 0.012 0.000 1.034 176 W CA -0.702 56.631 57.345 -0.020 0.000 1.226 176 W CB 1.192 30.633 29.460 -0.031 0.000 1.379 176 W HN 0.531 nan 8.180 nan 0.000 0.466 177 L N 5.329 126.659 121.223 0.179 0.000 2.597 177 L HA 0.312 4.652 4.340 0.000 0.000 0.188 177 L C 1.025 177.931 176.870 0.061 0.000 1.333 177 L CA 0.939 55.849 54.840 0.117 0.000 1.543 177 L CB -1.133 40.945 42.059 0.032 0.000 1.504 177 L HN 0.248 nan 8.230 nan 0.000 0.813 178 V N 1.674 121.542 119.914 -0.077 0.000 4.870 178 V HA 0.008 4.128 4.120 0.000 0.000 0.435 178 V C 0.011 176.112 176.094 0.012 0.000 0.743 178 V CA 0.798 63.040 62.300 -0.097 0.000 1.662 178 V CB -1.084 30.587 31.823 -0.253 0.000 1.945 178 V HN 0.874 nan 8.190 nan 0.000 0.485 179 G N 3.703 112.514 108.800 0.018 0.000 2.645 179 G HA2 0.829 4.789 3.960 0.000 0.000 0.292 179 G HA3 0.829 4.789 3.960 0.000 0.000 0.292 179 G C 0.154 175.065 174.900 0.017 0.000 1.415 179 G CA -0.346 44.776 45.100 0.037 0.000 0.785 179 G HN 1.595 nan 8.290 nan 0.000 0.483 180 A N -1.203 121.629 122.820 0.020 0.000 2.063 180 A HA 0.509 4.829 4.320 0.000 0.000 0.211 180 A C 1.801 179.392 177.584 0.012 0.000 1.177 180 A CA 1.587 53.632 52.037 0.012 0.000 0.759 180 A CB 0.146 19.154 19.000 0.013 0.000 0.857 180 A HN 1.619 nan 8.150 nan 0.000 0.468 181 G N 0.087 108.898 108.800 0.018 0.000 3.805 181 G HA2 0.409 4.369 3.960 0.000 0.000 0.290 181 G HA3 0.409 4.369 3.960 0.000 0.000 0.290 181 G C 0.013 174.925 174.900 0.020 0.000 1.077 181 G CA 0.230 45.340 45.100 0.017 0.000 0.852 181 G HN 0.707 nan 8.290 nan 0.000 0.531 182 N N -1.275 117.438 118.700 0.022 0.000 3.630 182 N HA 0.559 5.299 4.740 0.000 0.000 0.345 182 N C -0.493 175.027 175.510 0.017 0.000 1.621 182 N CA -0.297 52.767 53.050 0.024 0.000 0.678 182 N CB 0.886 39.395 38.487 0.038 0.000 2.628 182 N HN 0.134 nan 8.380 nan 0.000 0.616 183 S N -1.450 114.258 115.700 0.014 0.000 4.016 183 S HA -0.038 4.432 4.470 0.000 0.000 0.330 183 S C -0.985 173.617 174.600 0.004 0.000 0.956 183 S CA -0.457 57.745 58.200 0.003 0.000 0.885 183 S CB -2.099 61.099 63.200 -0.004 0.000 0.707 183 S HN 0.898 nan 8.310 nan 0.000 0.643 184 Q N 0.006 119.813 119.800 0.012 0.000 2.507 184 Q HA 0.645 4.985 4.340 0.000 0.000 0.248 184 Q C -2.220 173.795 176.000 0.025 0.000 0.941 184 Q CA -0.562 55.248 55.803 0.011 0.000 1.003 184 Q CB 2.045 30.785 28.738 0.002 0.000 1.517 184 Q HN 0.766 nan 8.270 nan 0.000 0.443 185 V N 3.141 123.077 119.914 0.037 0.000 2.483 185 V HA 0.696 4.816 4.120 0.000 0.000 0.297 185 V C -1.045 175.088 176.094 0.064 0.000 1.027 185 V CA -0.199 62.147 62.300 0.078 0.000 0.855 185 V CB 2.139 34.048 31.823 0.143 0.000 0.995 185 V HN 0.816 nan 8.190 nan 0.000 0.424 186 S N 6.624 122.354 115.700 0.050 0.000 2.475 186 S HA 0.922 5.392 4.470 0.000 0.000 0.298 186 S C -1.007 173.645 174.600 0.086 0.000 1.119 186 S CA -0.406 57.779 58.200 -0.024 0.000 1.085 186 S CB 1.060 64.242 63.200 -0.030 0.000 1.028 186 S HN 0.790 nan 8.310 nan 0.000 0.489 187 F N 1.153 121.043 119.950 -0.101 0.000 2.725 187 F HA 0.697 5.224 4.527 0.000 0.000 0.311 187 F C -1.707 173.972 175.800 -0.201 0.000 1.121 187 F CA -1.108 56.804 58.000 -0.147 0.000 0.978 187 F CB 0.400 39.299 39.000 -0.168 0.000 1.274 187 F HN 0.347 nan 8.300 nan 0.000 0.440 188 V N 3.236 123.162 119.914 0.021 0.000 2.680 188 V HA 0.888 5.008 4.120 0.000 0.000 0.309 188 V C -1.462 174.536 176.094 -0.159 0.000 1.052 188 V CA -0.742 61.495 62.300 -0.106 0.000 0.908 188 V CB 2.083 33.850 31.823 -0.093 0.000 1.001 188 V HN 0.892 nan 8.190 nan 0.000 0.431 189 V N 8.176 127.931 119.914 -0.265 0.000 2.581 189 V HA 0.516 4.636 4.120 0.000 0.000 0.303 189 V C -1.707 174.305 176.094 -0.136 0.000 1.041 189 V CA -1.316 60.772 62.300 -0.354 0.000 0.907 189 V CB 1.538 33.069 31.823 -0.486 0.000 0.994 189 V HN 0.851 nan 8.190 nan 0.000 0.442 190 P HA -0.081 nan 4.420 nan 0.000 0.210 190 P C -0.632 176.705 177.300 0.062 0.000 1.141 190 P CA 0.990 64.128 63.100 0.063 0.000 0.757 190 P CB 0.187 31.966 31.700 0.132 0.000 0.567 191 Y N -0.270 120.024 120.300 -0.009 0.000 2.472 191 Y HA 0.279 4.829 4.550 0.000 0.000 0.324 191 Y C -0.633 175.327 175.900 0.099 0.000 1.160 191 Y CA -1.541 56.582 58.100 0.038 0.000 1.381 191 Y CB -1.150 37.367 38.460 0.095 0.000 1.125 191 Y HN -0.025 nan 8.280 nan 0.000 0.541 192 N N 1.895 120.883 118.700 0.481 0.000 2.362 192 N HA 0.049 4.789 4.740 0.000 0.000 0.211 192 N C 0.108 175.809 175.510 0.319 0.000 1.170 192 N CA 0.279 53.514 53.050 0.309 0.000 0.828 192 N CB 0.561 39.143 38.487 0.159 0.000 1.034 192 N HN 0.357 nan 8.380 nan 0.000 0.475 193 S N 1.569 117.597 115.700 0.547 0.000 2.422 193 S HA 0.340 4.810 4.470 0.000 0.000 0.308 193 S C -1.963 172.839 174.600 0.337 0.000 1.097 193 S CA -1.580 56.856 58.200 0.393 0.000 1.099 193 S CB 1.071 64.445 63.200 0.290 0.000 0.976 193 S HN -0.075 nan 8.310 nan 0.000 0.471 194 P HA 0.042 nan 4.420 nan 0.000 0.250 194 P C -0.436 176.854 177.300 -0.017 0.000 1.239 194 P CA 0.087 63.191 63.100 0.006 0.000 0.756 194 P CB -0.203 31.486 31.700 -0.017 0.000 1.013 195 L N -0.067 121.189 121.223 0.056 0.000 2.281 195 L HA 0.163 4.503 4.340 0.000 0.000 0.285 195 L C 1.636 178.550 176.870 0.074 0.000 1.074 195 L CA 0.268 55.116 54.840 0.014 0.000 0.817 195 L CB 0.023 42.077 42.059 -0.008 0.000 1.168 195 L HN -0.175 nan 8.230 nan 0.000 0.434 196 S N 1.739 117.402 115.700 -0.063 0.000 2.595 196 S HA 0.121 4.591 4.470 0.000 0.000 0.235 196 S C 0.317 174.905 174.600 -0.020 0.000 0.974 196 S CA 0.429 58.576 58.200 -0.088 0.000 0.942 196 S CB -0.187 62.930 63.200 -0.138 0.000 0.766 196 S HN 0.527 nan 8.310 nan 0.000 0.536 197 V N -1.944 117.982 119.914 0.020 0.000 3.307 197 V HA 0.666 4.786 4.120 0.000 0.000 0.283 197 V C -1.590 174.467 176.094 -0.061 0.000 1.618 197 V CA -1.372 60.962 62.300 0.058 0.000 1.052 197 V CB 1.833 33.595 31.823 -0.101 0.000 1.200 197 V HN -0.058 nan 8.190 nan 0.000 0.468 198 L N 2.117 123.308 121.223 -0.054 0.000 2.422 198 L HA 0.922 5.262 4.340 0.000 0.000 0.264 198 L C -2.732 173.975 176.870 -0.271 0.000 0.984 198 L CA -1.681 52.967 54.840 -0.320 0.000 0.819 198 L CB 2.857 44.589 42.059 -0.544 0.000 1.330 198 L HN 0.627 nan 8.230 nan 0.000 0.410 199 P HA 0.217 nan 4.420 nan 0.000 0.271 199 P C -0.787 176.703 177.300 0.317 0.000 1.233 199 P CA -0.037 63.204 63.100 0.236 0.000 0.789 199 P CB 0.910 32.741 31.700 0.217 0.000 0.951 200 A N -0.148 123.026 122.820 0.590 0.000 2.474 200 A HA 0.616 4.936 4.320 0.000 0.000 0.221 200 A C 0.996 178.799 177.584 0.365 0.000 1.298 200 A CA 1.162 53.617 52.037 0.697 0.000 1.008 200 A CB -0.117 19.193 19.000 0.516 0.000 1.217 200 A HN 0.538 nan 8.150 nan 0.000 0.553 201 A N -1.784 121.230 122.820 0.323 0.000 1.587 201 A HA 0.465 4.785 4.320 0.000 0.000 0.144 201 A C -0.710 177.122 177.584 0.413 0.000 1.543 201 A CA 0.065 52.247 52.037 0.241 0.000 2.098 201 A CB 0.079 19.154 19.000 0.126 0.000 2.085 201 A HN 0.576 nan 8.150 nan 0.000 1.270 202 W N 2.028 123.391 121.300 0.104 0.000 2.492 202 W HA 0.469 5.129 4.660 0.000 0.000 0.287 202 W C -0.970 175.571 176.519 0.038 0.000 1.008 202 W CA -1.074 56.286 57.345 0.024 0.000 1.557 202 W CB 1.206 30.657 29.460 -0.016 0.000 1.419 202 W HN 0.474 nan 8.180 nan 0.000 0.408 203 F N 4.275 124.202 119.950 -0.037 0.000 2.512 203 F HA 0.144 4.672 4.527 0.000 0.000 0.350 203 F C 0.394 175.829 175.800 -0.609 0.000 1.212 203 F CA 0.041 57.918 58.000 -0.204 0.000 1.099 203 F CB -0.219 38.678 39.000 -0.171 0.000 1.238 203 F HN 0.295 nan 8.300 nan 0.000 0.600 204 N N 4.251 122.623 118.700 -0.546 0.000 2.874 204 N HA 0.300 5.040 4.740 0.000 0.000 0.316 204 N C 0.240 175.308 175.510 -0.737 0.000 1.205 204 N CA 0.293 52.836 53.050 -0.845 0.000 1.180 204 N CB -0.469 37.895 38.487 -0.203 0.000 1.450 204 N HN 0.901 nan 8.380 nan 0.000 0.528 205 G N 0.497 108.489 108.800 -1.348 0.000 2.870 205 G HA2 0.558 4.518 3.960 0.000 0.000 0.299 205 G HA3 0.558 4.518 3.960 0.000 0.000 0.299 205 G C -2.084 172.174 174.900 -1.069 0.000 1.324 205 G CA -0.515 44.123 45.100 -0.771 0.000 0.808 205 G HN 0.243 nan 8.290 nan 0.000 0.535 206 W N -1.116 119.975 121.300 -0.349 0.000 3.298 206 W HA 0.514 5.175 4.660 0.000 0.000 0.302 206 W C -0.922 175.639 176.519 0.069 0.000 1.255 206 W CA -0.882 56.431 57.345 -0.052 0.000 1.196 206 W CB 1.786 31.309 29.460 0.105 0.000 1.364 206 W HN 0.444 nan 8.180 nan 0.000 0.566 207 S N 2.538 118.438 115.700 0.333 0.000 2.468 207 S HA 0.372 4.842 4.470 0.000 0.000 0.190 207 S C 0.186 174.848 174.600 0.104 0.000 1.445 207 S CA 0.207 58.520 58.200 0.188 0.000 1.084 207 S CB -0.140 63.148 63.200 0.146 0.000 1.175 207 S HN 0.497 nan 8.310 nan 0.000 0.484 208 D N 1.009 121.454 120.400 0.073 0.000 4.783 208 D HA -0.210 4.430 4.640 0.000 0.000 0.147 208 D C -0.578 175.681 176.300 -0.068 0.000 0.672 208 D CA 1.422 55.381 54.000 -0.069 0.000 1.358 208 D CB -0.862 39.805 40.800 -0.221 0.000 0.855 208 D HN 0.469 nan 8.370 nan 0.000 0.544 209 F N 1.885 121.750 119.950 -0.142 0.000 2.541 209 F HA 0.487 5.014 4.527 0.000 0.000 0.351 209 F C 1.633 177.152 175.800 -0.469 0.000 1.209 209 F CA 0.267 58.122 58.000 -0.242 0.000 1.277 209 F CB 0.125 39.026 39.000 -0.166 0.000 1.632 209 F HN 0.515 nan 8.300 nan 0.000 0.619 210 G N 2.456 110.897 108.800 -0.599 0.000 2.352 210 G HA2 -0.404 3.556 3.960 0.000 0.000 0.295 210 G HA3 -0.404 3.556 3.960 0.000 0.000 0.295 210 G C 0.730 175.083 174.900 -0.911 0.000 0.991 210 G CA 0.454 44.562 45.100 -1.655 0.000 0.796 210 G HN 0.638 nan 8.290 nan 0.000 0.511 211 N N 1.061 119.506 118.700 -0.425 0.000 2.394 211 N HA 0.166 4.906 4.740 0.000 0.000 0.282 211 N C 1.364 176.865 175.510 -0.014 0.000 1.351 211 N CA 0.679 53.654 53.050 -0.125 0.000 0.936 211 N CB 0.159 38.644 38.487 -0.004 0.000 1.274 211 N HN 0.387 nan 8.380 nan 0.000 0.489 212 T N 1.903 116.504 114.554 0.079 0.000 3.235 212 T HA -0.145 4.205 4.350 0.000 0.000 0.211 212 T C 0.125 175.018 174.700 0.322 0.000 0.983 212 T CA 0.254 62.563 62.100 0.347 0.000 2.783 212 T CB -0.391 68.610 68.868 0.221 0.000 1.023 212 T HN 0.438 nan 8.240 nan 0.000 0.506 213 K N 2.886 123.540 120.400 0.424 0.000 2.646 213 K HA 0.353 4.673 4.320 0.000 0.000 0.210 213 K C -0.809 175.974 176.600 0.305 0.000 1.020 213 K CA -0.450 56.013 56.287 0.294 0.000 1.040 213 K CB 0.177 32.794 32.500 0.195 0.000 1.253 213 K HN 0.425 nan 8.250 nan 0.000 0.532 214 D N 2.394 122.934 120.400 0.234 0.000 4.044 214 D HA -0.247 4.393 4.640 0.000 0.000 0.242 214 D C -1.773 174.505 176.300 -0.037 0.000 1.076 214 D CA 0.846 54.920 54.000 0.124 0.000 1.171 214 D CB -0.526 40.321 40.800 0.078 0.000 0.866 214 D HN 0.375 nan 8.370 nan 0.000 0.413 215 F N 1.932 121.687 119.950 -0.324 0.000 2.449 215 F HA 0.689 5.216 4.527 0.000 0.000 0.342 215 F C 1.188 176.457 175.800 -0.883 0.000 1.127 215 F CA 0.686 58.208 58.000 -0.798 0.000 0.975 215 F CB 1.264 39.541 39.000 -1.206 0.000 1.146 215 F HN 0.358 nan 8.300 nan 0.000 0.444 216 G N 3.579 111.423 108.800 -1.593 0.000 3.038 216 G HA2 -0.144 3.816 3.960 0.000 0.000 0.197 216 G HA3 -0.144 3.816 3.960 0.000 0.000 0.197 216 G C -0.455 173.691 174.900 -1.257 0.000 1.925 216 G CA -0.327 43.339 45.100 -2.390 0.000 1.405 216 G HN 0.773 nan 8.290 nan 0.000 0.524 217 V N 2.953 122.529 119.914 -0.565 0.000 2.681 217 V HA 0.347 4.467 4.120 0.000 0.000 0.306 217 V C 1.093 177.107 176.094 -0.133 0.000 1.077 217 V CA 0.709 62.927 62.300 -0.137 0.000 1.224 217 V CB 0.443 32.273 31.823 0.012 0.000 0.879 217 V HN 1.518 nan 8.190 nan 0.000 0.494 218 A N 7.039 130.080 122.820 0.367 0.000 2.306 218 A HA 0.814 5.134 4.320 0.000 0.000 0.330 218 A C -1.130 176.658 177.584 0.340 0.000 1.146 218 A CA -1.603 51.130 52.037 1.159 0.000 0.827 218 A CB 0.799 20.347 19.000 0.914 0.000 1.178 218 A HN 0.663 nan 8.150 nan 0.000 0.490 219 P HA -0.152 nan 4.420 nan 0.000 0.203 219 P C 0.413 177.712 177.300 -0.002 0.000 0.967 219 P CA 1.042 64.183 63.100 0.069 0.000 0.946 219 P CB 0.034 31.752 31.700 0.030 0.000 0.690 220 N N -0.007 118.662 118.700 -0.051 0.000 2.484 220 N HA 0.251 4.991 4.740 0.000 0.000 0.245 220 N C -0.200 175.286 175.510 -0.040 0.000 1.184 220 N CA -0.203 52.830 53.050 -0.028 0.000 0.884 220 N CB -0.132 38.347 38.487 -0.013 0.000 1.182 220 N HN 0.161 nan 8.380 nan 0.000 0.493 221 A N 1.210 123.990 122.820 -0.067 0.000 2.440 221 A HA 0.262 4.582 4.320 0.000 0.000 0.251 221 A C 0.180 177.695 177.584 -0.115 0.000 1.089 221 A CA 0.282 52.251 52.037 -0.113 0.000 0.779 221 A CB 0.425 19.367 19.000 -0.095 0.000 1.022 221 A HN 0.427 nan 8.150 nan 0.000 0.492 222 D N 0.662 120.941 120.400 -0.202 0.000 6.705 222 D HA -0.095 4.545 4.640 0.000 0.000 0.232 222 D C -1.350 174.894 176.300 -0.092 0.000 1.915 222 D CA 0.003 53.883 54.000 -0.199 0.000 1.775 222 D CB -0.953 39.792 40.800 -0.092 0.000 0.802 222 D HN 0.650 nan 8.370 nan 0.000 0.349 223 F N 2.000 121.951 119.950 0.001 0.000 2.438 223 F HA 0.779 5.306 4.527 0.000 0.000 0.315 223 F C 0.804 176.640 175.800 0.060 0.000 1.258 223 F CA -0.753 57.258 58.000 0.018 0.000 1.180 223 F CB 0.796 39.816 39.000 0.034 0.000 1.412 223 F HN 0.662 nan 8.300 nan 0.000 0.544 224 G N 1.118 110.003 108.800 0.141 0.000 2.334 224 G HA2 0.229 4.190 3.960 0.000 0.000 0.566 224 G HA3 0.229 4.190 3.960 0.000 0.000 0.566 224 G C -1.828 172.981 174.900 -0.153 0.000 1.413 224 G CA -1.452 43.541 45.100 -0.179 0.000 0.993 224 G HN 0.534 nan 8.290 nan 0.000 0.642 225 R N 0.077 120.359 120.500 -0.364 0.000 2.435 225 R HA 0.500 4.840 4.340 0.000 0.000 0.308 225 R C -0.100 175.732 176.300 -0.780 0.000 0.975 225 R CA -0.785 55.044 56.100 -0.451 0.000 0.867 225 R CB 1.232 31.268 30.300 -0.439 0.000 1.171 225 R HN 0.800 nan 8.270 nan 0.000 0.470 226 L N 2.407 123.416 121.223 -0.356 0.000 2.264 226 L HA 0.587 4.927 4.340 0.000 0.000 0.289 226 L C -0.785 175.977 176.870 -0.181 0.000 1.044 226 L CA -0.317 54.409 54.840 -0.190 0.000 0.807 226 L CB 0.616 42.785 42.059 0.183 0.000 1.192 226 L HN 0.422 nan 8.230 nan 0.000 0.425 227 W N 5.071 126.446 121.300 0.126 0.000 2.448 227 W HA 0.617 5.277 4.660 0.000 0.000 0.339 227 W C -0.371 176.245 176.519 0.161 0.000 1.124 227 W CA -0.921 56.521 57.345 0.163 0.000 1.262 227 W CB 1.606 31.073 29.460 0.012 0.000 1.251 227 W HN 0.523 nan 8.180 nan 0.000 0.597 228 I N 1.632 122.439 120.570 0.394 0.000 2.686 228 I HA 0.215 4.385 4.170 0.000 0.000 0.295 228 I C -1.004 175.232 176.117 0.197 0.000 1.114 228 I CA -0.709 60.721 61.300 0.218 0.000 1.038 228 I CB 2.215 40.284 38.000 0.114 0.000 1.238 228 I HN 0.357 nan 8.210 nan 0.000 0.420 229 Q N 6.015 125.883 119.800 0.113 0.000 2.303 229 Q HA 0.469 4.809 4.340 0.000 0.000 0.267 229 Q C -0.228 175.744 176.000 -0.046 0.000 1.011 229 Q CA -0.670 55.166 55.803 0.055 0.000 0.740 229 Q CB 2.013 30.785 28.738 0.058 0.000 1.250 229 Q HN 0.943 nan 8.270 nan 0.000 0.458 230 G N 2.839 111.603 108.800 -0.060 0.000 2.915 230 G HA2 -0.343 3.617 3.960 0.000 0.000 0.686 230 G HA3 -0.343 3.617 3.960 0.000 0.000 0.686 230 G C 0.041 174.887 174.900 -0.089 0.000 1.414 230 G CA 0.623 45.675 45.100 -0.080 0.000 1.053 230 G HN 1.021 nan 8.290 nan 0.000 0.598 231 N N -1.779 116.878 118.700 -0.072 0.000 3.181 231 N HA -0.242 4.498 4.740 0.000 0.000 0.233 231 N C 0.817 176.299 175.510 -0.047 0.000 0.511 231 N CA 1.596 54.608 53.050 -0.064 0.000 2.050 231 N CB -1.216 37.220 38.487 -0.085 0.000 1.686 231 N HN 1.537 nan 8.380 nan 0.000 0.335 232 T N 0.915 115.441 114.554 -0.047 0.000 2.814 232 T HA 0.510 4.860 4.350 0.000 0.000 0.297 232 T C -0.302 174.385 174.700 -0.022 0.000 0.956 232 T CA 0.284 62.365 62.100 -0.032 0.000 1.123 232 T CB 0.745 69.593 68.868 -0.034 0.000 0.902 232 T HN 0.341 nan 8.240 nan 0.000 0.528 233 S N 2.158 117.851 115.700 -0.012 0.000 2.766 233 S HA 0.942 5.412 4.470 0.000 0.000 0.307 233 S C -0.493 174.110 174.600 0.005 0.000 1.121 233 S CA -0.466 57.733 58.200 -0.002 0.000 0.980 233 S CB 1.433 64.632 63.200 -0.001 0.000 1.159 233 S HN 1.085 nan 8.310 nan 0.000 0.546 234 A N 0.505 123.333 122.820 0.013 0.000 2.564 234 A HA 0.789 5.109 4.320 0.000 0.000 0.288 234 A C -0.933 176.661 177.584 0.016 0.000 1.164 234 A CA -0.542 51.503 52.037 0.013 0.000 0.712 234 A CB 1.411 20.422 19.000 0.019 0.000 1.303 234 A HN 0.550 nan 8.150 nan 0.000 0.418 235 S N 0.027 115.731 115.700 0.007 0.000 2.422 235 S HA 0.484 4.954 4.470 0.000 0.000 0.308 235 S C -0.749 173.844 174.600 -0.011 0.000 1.097 235 S CA -0.384 57.817 58.200 0.002 0.000 1.099 235 S CB 0.233 63.429 63.200 -0.007 0.000 0.976 235 S HN 0.834 nan 8.310 nan 0.000 0.471 236 V N 7.365 127.275 119.914 -0.006 0.000 2.221 236 V HA 0.352 4.472 4.120 0.000 0.000 0.258 236 V C 0.594 176.662 176.094 -0.043 0.000 1.179 236 V CA -0.497 61.788 62.300 -0.025 0.000 1.022 236 V CB -0.492 31.331 31.823 -0.000 0.000 1.228 236 V HN 0.704 nan 8.190 nan 0.000 0.487 237 R N 4.452 124.909 120.500 -0.071 0.000 2.441 237 R HA 0.598 4.938 4.340 0.000 0.000 0.284 237 R C -0.159 176.061 176.300 -0.134 0.000 1.070 237 R CA -0.309 55.737 56.100 -0.091 0.000 1.047 237 R CB 1.240 31.486 30.300 -0.090 0.000 1.016 237 R HN 0.755 nan 8.270 nan 0.000 0.477 238 I N 0.476 120.952 120.570 -0.156 0.000 2.476 238 I HA 0.398 4.568 4.170 0.000 0.000 0.281 238 I C -0.863 175.033 176.117 -0.369 0.000 1.040 238 I CA -0.906 60.297 61.300 -0.163 0.000 1.094 238 I CB 1.623 39.609 38.000 -0.022 0.000 1.219 238 I HN 0.682 nan 8.210 nan 0.000 0.450 239 R N 5.055 125.380 120.500 -0.291 0.000 2.320 239 R HA 0.406 4.746 4.340 0.000 0.000 0.319 239 R C -1.735 174.474 176.300 -0.151 0.000 0.969 239 R CA -0.726 55.155 56.100 -0.365 0.000 0.857 239 R CB 0.607 30.768 30.300 -0.231 0.000 1.160 239 R HN 0.487 nan 8.270 nan 0.000 0.491 240 Y N 3.300 123.634 120.300 0.056 0.000 2.784 240 Y HA 0.058 4.608 4.550 0.000 0.000 0.355 240 Y C 0.354 176.300 175.900 0.078 0.000 1.198 240 Y CA -0.665 57.497 58.100 0.103 0.000 1.588 240 Y CB 0.010 38.571 38.460 0.168 0.000 1.220 240 Y HN 0.242 nan 8.280 nan 0.000 0.517 241 K N 4.126 124.626 120.400 0.166 0.000 2.240 241 K HA 0.304 4.624 4.320 0.000 0.000 0.271 241 K C 0.200 176.865 176.600 0.108 0.000 1.018 241 K CA -0.838 55.504 56.287 0.092 0.000 0.874 241 K CB 1.571 34.087 32.500 0.027 0.000 1.098 241 K HN 0.590 nan 8.250 nan 0.000 0.458 242 K N 1.434 121.891 120.400 0.095 0.000 3.338 242 K HA -0.118 4.202 4.320 0.000 0.000 0.281 242 K C -0.325 176.336 176.600 0.102 0.000 1.286 242 K CA 0.168 56.505 56.287 0.083 0.000 0.824 242 K CB -0.844 31.706 32.500 0.083 0.000 1.480 242 K HN 0.734 nan 8.250 nan 0.000 0.522 243 M N 1.756 121.430 119.600 0.124 0.000 2.303 243 M HA 0.014 4.494 4.480 0.000 0.000 0.350 243 M C 0.024 176.294 176.300 -0.050 0.000 1.518 243 M CA 1.104 56.455 55.300 0.086 0.000 1.070 243 M CB 0.300 32.984 32.600 0.140 0.000 1.910 243 M HN 0.020 nan 8.290 nan 0.000 0.458 244 K N 4.063 124.389 120.400 -0.123 0.000 2.274 244 K HA 0.511 4.831 4.320 0.000 0.000 0.262 244 K C -1.653 174.578 176.600 -0.614 0.000 0.961 244 K CA -0.598 55.492 56.287 -0.328 0.000 0.833 244 K CB 1.881 34.223 32.500 -0.263 0.000 1.102 244 K HN 0.564 nan 8.250 nan 0.000 0.436 245 V N 5.868 125.374 119.914 -0.681 0.000 2.459 245 V HA 0.542 4.663 4.120 0.000 0.000 0.295 245 V C -1.491 174.252 176.094 -0.586 0.000 1.029 245 V CA -0.594 61.263 62.300 -0.738 0.000 0.874 245 V CB 0.661 31.918 31.823 -0.942 0.000 0.985 245 V HN 0.570 nan 8.190 nan 0.000 0.438 246 F N 4.208 124.173 119.950 0.026 0.000 2.436 246 F HA 0.633 5.160 4.527 0.000 0.000 0.340 246 F C 0.474 176.300 175.800 0.043 0.000 1.113 246 F CA -0.711 57.338 58.000 0.080 0.000 1.022 246 F CB 1.168 40.272 39.000 0.173 0.000 1.128 246 F HN 0.750 nan 8.300 nan 0.000 0.466 247 C N 4.034 123.443 119.300 0.181 0.000 1.817 247 C HA -0.111 4.349 4.460 0.000 0.000 0.240 247 C C -2.310 172.703 174.990 0.038 0.000 0.792 247 C CA -1.826 57.238 59.018 0.077 0.000 3.140 247 C CB -1.671 26.082 27.740 0.022 0.000 1.787 247 C HN 0.588 nan 8.230 nan 0.000 0.278 248 P HA 0.394 nan 4.420 nan 0.000 0.269 248 P C -0.421 176.869 177.300 -0.016 0.000 1.215 248 P CA 0.426 63.542 63.100 0.027 0.000 0.780 248 P CB 0.506 32.217 31.700 0.018 0.000 0.898 249 R N 1.959 122.432 120.500 -0.045 0.000 2.710 249 R HA 0.508 4.849 4.340 0.000 0.000 0.270 249 R C -2.979 173.249 176.300 -0.120 0.000 1.021 249 R CA -1.860 54.191 56.100 -0.081 0.000 0.889 249 R CB 1.048 31.285 30.300 -0.105 0.000 1.243 249 R HN 0.162 nan 8.270 nan 0.000 0.464 250 P HA 0.157 nan 4.420 nan 0.000 0.272 250 P C -0.427 176.753 177.300 -0.200 0.000 1.254 250 P CA -0.225 62.798 63.100 -0.128 0.000 0.795 250 P CB 0.574 32.223 31.700 -0.085 0.000 1.022 251 T N -0.465 113.957 114.554 -0.222 0.000 2.850 251 T HA 0.474 4.824 4.350 0.000 0.000 0.269 251 T C -0.581 174.013 174.700 -0.175 0.000 1.075 251 T CA -0.310 61.605 62.100 -0.308 0.000 0.987 251 T CB 0.125 68.700 68.868 -0.488 0.000 1.889 251 T HN 0.211 nan 8.240 nan 0.000 0.584 252 L N 1.155 122.301 121.223 -0.129 0.000 2.329 252 L HA 0.558 4.898 4.340 0.000 0.000 0.279 252 L C -0.828 176.090 176.870 0.081 0.000 1.014 252 L CA -0.858 53.965 54.840 -0.028 0.000 0.814 252 L CB 0.622 42.653 42.059 -0.047 0.000 1.257 252 L HN 0.557 nan 8.230 nan 0.000 0.424 253 F N 5.762 125.690 119.950 -0.036 0.000 2.440 253 F HA 0.009 4.536 4.527 0.000 0.000 0.379 253 F C -0.484 175.401 175.800 0.140 0.000 1.061 253 F CA 0.641 58.640 58.000 -0.002 0.000 1.026 253 F CB -0.237 38.711 39.000 -0.086 0.000 0.967 253 F HN 0.370 nan 8.300 nan 0.000 0.547 254 F N 9.249 129.038 119.950 -0.268 0.000 2.411 254 F HA 0.475 5.002 4.527 0.000 0.000 0.350 254 F C -1.994 173.613 175.800 -0.321 0.000 1.114 254 F CA -3.734 54.166 58.000 -0.167 0.000 1.135 254 F CB -0.064 38.902 39.000 -0.056 0.000 1.120 254 F HN 0.316 nan 8.300 nan 0.000 0.495 255 P HA -0.092 nan 4.420 nan 0.000 0.268 255 P C -0.291 176.888 177.300 -0.202 0.000 1.208 255 P CA -0.102 62.851 63.100 -0.244 0.000 0.777 255 P CB 0.359 32.044 31.700 -0.024 0.000 0.875 256 W N 2.805 123.888 121.300 -0.362 0.000 2.712 256 W HA 0.007 4.668 4.660 0.000 0.000 0.345 256 W C -1.411 174.971 176.519 -0.228 0.000 1.424 256 W CA -1.422 55.771 57.345 -0.252 0.000 1.375 256 W CB -0.191 29.207 29.460 -0.102 0.000 1.483 256 W HN 0.337 nan 8.180 nan 0.000 0.561 257 P HA -0.096 nan 4.420 nan 0.000 0.269 257 P C 0.758 178.004 177.300 -0.089 0.000 1.217 257 P CA 0.232 63.236 63.100 -0.160 0.000 0.783 257 P CB 0.591 32.166 31.700 -0.209 0.000 0.898 258 T N 0.925 115.441 114.554 -0.064 0.000 5.537 258 T HA -0.037 4.313 4.350 0.000 0.000 0.206 258 T C -0.992 173.677 174.700 -0.052 0.000 0.986 258 T CA 1.124 63.204 62.100 -0.034 0.000 1.488 258 T CB -1.618 67.237 68.868 -0.022 0.000 0.945 258 T HN 0.363 nan 8.240 nan 0.000 0.268 259 P HA 0.165 nan 4.420 nan 0.000 0.286 259 P C 0.796 178.044 177.300 -0.088 0.000 1.394 259 P CA 0.822 63.888 63.100 -0.056 0.000 0.763 259 P CB -1.154 30.520 31.700 -0.043 0.000 1.632 260 T N -2.707 111.816 114.554 -0.052 0.000 0.541 260 T HA -0.209 4.141 4.350 0.000 0.000 0.774 260 T C 0.567 175.229 174.700 -0.063 0.000 0.992 260 T CA 1.142 63.211 62.100 -0.051 0.000 4.077 260 T CB -1.663 67.174 68.868 -0.051 0.000 2.303 260 T HN 0.786 nan 8.240 nan 0.000 0.398 261 T N 0.321 114.841 114.554 -0.057 0.000 2.616 261 T HA 0.455 4.805 4.350 0.000 0.000 0.327 261 T C 0.277 174.932 174.700 -0.075 0.000 1.049 261 T CA 1.253 63.319 62.100 -0.056 0.000 1.022 261 T CB -0.103 68.737 68.868 -0.046 0.000 1.009 261 T HN 1.612 nan 8.240 nan 0.000 0.535 262 T N 1.385 115.898 114.554 -0.069 0.000 3.619 262 T HA 0.180 4.530 4.350 0.000 0.000 0.445 262 T C -0.539 174.128 174.700 -0.055 0.000 1.406 262 T CA -0.155 61.910 62.100 -0.059 0.000 1.078 262 T CB 0.121 68.949 68.868 -0.066 0.000 1.447 262 T HN 1.122 nan 8.240 nan 0.000 0.441 263 K N 3.336 123.712 120.400 -0.040 0.000 2.567 263 K HA -0.057 4.263 4.320 0.000 0.000 0.187 263 K C 0.167 176.743 176.600 -0.039 0.000 1.171 263 K CA 1.739 58.006 56.287 -0.033 0.000 0.959 263 K CB -0.127 32.357 32.500 -0.026 0.000 0.680 263 K HN 0.784 nan 8.250 nan 0.000 0.821 264 I N -1.551 119.001 120.570 -0.030 0.000 2.210 264 I HA -0.036 4.134 4.170 0.000 0.000 0.318 264 I C 0.422 176.529 176.117 -0.017 0.000 2.646 264 I CA 0.338 61.624 61.300 -0.025 0.000 1.039 264 I CB -0.357 37.624 38.000 -0.032 0.000 1.934 264 I HN 1.193 nan 8.210 nan 0.000 0.596 265 N N 0.367 119.058 118.700 -0.014 0.000 2.065 265 N HA -0.381 4.359 4.740 0.000 0.000 0.169 265 N C 0.447 175.954 175.510 -0.005 0.000 0.608 265 N CA 2.649 55.693 53.050 -0.010 0.000 1.363 265 N CB -1.465 37.014 38.487 -0.013 0.000 1.390 265 N HN 1.624 nan 8.380 nan 0.000 0.417 266 A N -1.175 121.645 122.820 0.001 0.000 3.466 266 A HA 0.099 4.419 4.320 0.000 0.000 0.210 266 A C 0.837 178.421 177.584 -0.000 0.000 1.470 266 A CA 1.415 53.452 52.037 0.000 0.000 1.225 266 A CB -0.696 18.304 19.000 -0.000 0.000 0.828 266 A HN 0.826 nan 8.150 nan 0.000 0.401 267 D N -1.067 119.333 120.400 -0.000 0.000 2.092 267 D HA -0.004 4.637 4.640 0.000 0.000 0.775 267 D C 0.036 176.336 176.300 -0.000 0.000 0.464 267 D CA 0.879 54.879 54.000 -0.000 0.000 1.291 267 D CB -0.846 39.954 40.800 -0.001 0.000 1.165 267 D HN 0.574 nan 8.370 nan 0.000 0.355 268 N N -0.377 118.323 118.700 -0.000 0.000 2.525 268 N HA 0.592 5.332 4.740 0.000 0.000 0.288 268 N C -1.993 173.517 175.510 -0.000 0.000 1.242 268 N CA -1.087 51.963 53.050 -0.000 0.000 0.905 268 N CB 2.137 40.624 38.487 -0.001 0.000 1.258 268 N HN -0.146 nan 8.380 nan 0.000 0.551 269 P HA 0.432 nan 4.420 nan 0.000 0.323 269 P C -0.284 177.016 177.300 -0.000 0.000 1.363 269 P CA -0.126 62.974 63.100 -0.000 0.000 0.851 269 P CB 0.590 32.289 31.700 -0.000 0.000 2.110 270 V N -2.093 117.821 119.914 -0.000 0.000 5.524 270 V HA -0.044 4.076 4.120 0.000 0.000 0.069 270 V C -1.689 174.405 176.094 -0.000 0.000 1.115 270 V CA 0.569 62.868 62.300 -0.000 0.000 2.168 270 V CB -1.267 30.555 31.823 -0.001 0.000 0.623 270 V HN 0.329 nan 8.190 nan 0.000 0.672 271 P HA 0.272 nan 4.420 nan 0.000 0.212 271 P C 0.383 177.683 177.300 0.000 0.000 1.180 271 P CA 2.948 66.047 63.100 -0.000 0.000 0.902 271 P CB -0.300 31.400 31.700 -0.000 0.000 0.778 272 I N -5.936 114.634 120.570 0.000 0.000 6.843 272 I HA 0.125 4.295 4.170 0.000 0.000 0.311 272 I C -1.891 174.227 176.117 0.001 0.000 1.843 272 I CA -1.690 59.610 61.300 0.001 0.000 2.021 272 I CB -2.029 35.972 38.000 0.001 0.000 3.551 272 I HN 0.202 nan 8.210 nan 0.000 0.196 273 L N 3.158 124.382 121.223 0.001 0.000 2.482 273 L HA 0.992 5.332 4.340 0.000 0.000 0.263 273 L C -0.467 176.404 176.870 0.003 0.000 0.957 273 L CA 0.481 55.322 54.840 0.002 0.000 0.836 273 L CB 1.916 43.975 42.059 0.000 0.000 1.324 273 L HN 1.401 nan 8.230 nan 0.000 0.406 274 E N 4.412 124.614 120.200 0.003 0.000 7.374 274 E HA 0.255 4.605 4.350 0.000 0.000 0.219 274 E C -1.328 175.275 176.600 0.005 0.000 0.894 274 E CA -0.073 56.329 56.400 0.004 0.000 1.663 274 E CB 0.060 29.763 29.700 0.005 0.000 0.897 274 E HN 0.986 nan 8.360 nan 0.000 0.307 275 L N 1.746 122.971 121.223 0.003 0.000 0.611 275 L HA -0.217 4.123 4.340 0.000 0.000 0.356 275 L C -0.424 176.449 176.870 0.004 0.000 1.007 275 L CA 2.626 57.467 54.840 0.002 0.000 1.222 275 L CB 0.001 42.061 42.059 0.003 0.000 0.016 275 L HN 0.911 nan 8.230 nan 0.000 0.101 276 E N 0.000 120.201 120.200 0.003 0.000 2.725 276 E HA 0.000 4.350 4.350 0.000 0.000 0.291 276 E CA 0.000 56.402 56.400 0.004 0.000 0.976 276 E CB 0.000 29.705 29.700 0.008 0.000 0.812 276 E HN 0.000 nan 8.360 nan 0.000 0.440