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 1w3f_1_A DATA FIRST_RESID 3 DATA SEQUENCE DIYIPPEGLY FRLLGFASRQ VIFARNSPSP DVGLSPVNDQ ATDQYFSLIY DATA SEQUENCE GTGEHAGLYA IKSKATGKVL FSRRPAEPYV GQIDGDGRYP DNWFKIEPGK DATA SEQUENCE TYLSKYFRLV QPSTGTALVS RTHLQPYFWN HPQTEVFDDQ YFTFLFEDMS DATA SEQUENCE IDKIEYDLKD GRILSSTPNV LATQTLENTS SQTQEMSFNL SQTLTQTSTF DATA SEQUENCE AYTAGFTIAV GTAFKAGVPI FAETEFKVDI SVDNQWNWGE ENTFSKTYTA DATA SEQUENCE TFSVRAGPGE TVKAVSTVDS GIINVPFTAY LSSKSTGFEV TTEGIWRGVS DATA SEQUENCE SWDLRHTLTS VTA 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.375 176.300 0.124 0.000 2.045 3 D CA 0.000 54.059 54.000 0.099 0.000 0.868 3 D CB 0.000 40.853 40.800 0.088 0.000 0.688 4 I N 1.949 122.593 120.570 0.123 0.000 3.299 4 I HA -0.181 3.989 4.170 0.000 0.000 0.351 4 I C 0.239 176.454 176.117 0.163 0.000 1.161 4 I CA 1.001 62.389 61.300 0.148 0.000 1.513 4 I CB -0.088 37.974 38.000 0.104 0.000 1.264 4 I HN 0.332 nan 8.210 nan 0.000 0.505 5 Y N 7.297 127.663 120.300 0.111 0.000 2.504 5 Y HA 0.528 5.078 4.550 0.000 0.000 0.351 5 Y C -0.246 175.710 175.900 0.094 0.000 0.988 5 Y CA -0.755 57.406 58.100 0.102 0.000 1.239 5 Y CB 0.257 38.771 38.460 0.091 0.000 1.128 5 Y HN 0.384 nan 8.280 nan 0.000 0.525 6 I N 9.864 130.159 120.570 -0.458 0.000 2.336 6 I HA 0.312 4.482 4.170 0.000 0.000 0.292 6 I C -2.011 173.696 176.117 -0.684 0.000 0.991 6 I CA -2.738 58.284 61.300 -0.464 0.000 1.227 6 I CB 1.087 38.834 38.000 -0.423 0.000 1.366 6 I HN 0.536 nan 8.210 nan 0.000 0.466 7 P HA 0.178 nan 4.420 nan 0.000 0.269 7 P C -2.692 174.602 177.300 -0.010 0.000 1.209 7 P CA -1.042 61.900 63.100 -0.264 0.000 0.776 7 P CB 0.013 31.744 31.700 0.052 0.000 0.876 8 P HA 0.122 nan 4.420 nan 0.000 0.275 8 P C 0.913 178.142 177.300 -0.118 0.000 1.266 8 P CA -0.145 62.895 63.100 -0.101 0.000 0.793 8 P CB 0.992 32.688 31.700 -0.006 0.000 1.074 9 E N 0.325 120.405 120.200 -0.199 0.000 2.147 9 E HA -0.156 4.194 4.350 0.000 0.000 0.199 9 E C 1.737 178.179 176.600 -0.263 0.000 1.005 9 E CA 1.792 58.129 56.400 -0.105 0.000 0.810 9 E CB -0.708 28.950 29.700 -0.070 0.000 0.736 9 E HN 0.667 nan 8.360 nan 0.000 0.460 10 G N 0.735 109.262 108.800 -0.454 0.000 3.233 10 G HA2 0.191 4.151 3.960 0.000 0.000 0.227 10 G HA3 0.191 4.151 3.960 0.000 0.000 0.227 10 G C 0.013 174.135 174.900 -1.296 0.000 1.175 10 G CA -0.346 44.315 45.100 -0.732 0.000 0.781 10 G HN -0.028 nan 8.290 nan 0.000 0.542 11 L N 0.688 121.240 121.223 -1.118 0.000 2.307 11 L HA 0.647 4.987 4.340 0.000 0.000 0.284 11 L C -1.092 175.528 176.870 -0.418 0.000 1.023 11 L CA -1.698 52.691 54.840 -0.751 0.000 0.810 11 L CB 1.003 42.766 42.059 -0.494 0.000 1.231 11 L HN 0.135 nan 8.230 nan 0.000 0.423 12 Y N 5.070 125.364 120.300 -0.010 0.000 2.376 12 Y HA 0.664 5.214 4.550 0.000 0.000 0.325 12 Y C -0.164 175.889 175.900 0.256 0.000 1.199 12 Y CA -0.186 57.912 58.100 -0.002 0.000 1.206 12 Y CB 1.265 39.775 38.460 0.083 0.000 1.229 12 Y HN 0.558 nan 8.280 nan 0.000 0.480 13 F N -1.687 118.546 119.950 0.472 0.000 2.741 13 F HA 0.824 5.351 4.527 0.000 0.000 0.313 13 F C -1.608 174.280 175.800 0.146 0.000 1.153 13 F CA -1.839 56.313 58.000 0.252 0.000 0.931 13 F CB 1.115 40.148 39.000 0.055 0.000 1.335 13 F HN 0.129 nan 8.300 nan 0.000 0.460 14 R N 0.879 121.576 120.500 0.330 0.000 2.668 14 R HA 0.713 5.054 4.340 0.000 0.000 0.279 14 R C -1.296 175.184 176.300 0.301 0.000 0.976 14 R CA -0.875 55.349 56.100 0.206 0.000 0.978 14 R CB 1.507 31.787 30.300 -0.033 0.000 1.133 14 R HN 0.807 nan 8.270 nan 0.000 0.484 15 L N 3.409 124.755 121.223 0.205 0.000 2.287 15 L HA 0.372 4.712 4.340 0.000 0.000 0.280 15 L C -0.770 176.184 176.870 0.139 0.000 1.055 15 L CA -0.869 54.038 54.840 0.112 0.000 0.863 15 L CB 0.830 42.866 42.059 -0.038 0.000 1.245 15 L HN 0.292 nan 8.230 nan 0.000 0.432 16 L N 3.103 124.352 121.223 0.043 0.000 2.319 16 L HA 0.531 4.871 4.340 0.000 0.000 0.280 16 L C 0.653 177.517 176.870 -0.009 0.000 1.099 16 L CA 0.219 55.069 54.840 0.018 0.000 0.828 16 L CB 1.239 43.288 42.059 -0.017 0.000 1.150 16 L HN 0.418 nan 8.230 nan 0.000 0.442 17 G N 3.676 112.428 108.800 -0.080 0.000 2.390 17 G HA2 0.143 4.103 3.960 0.000 0.000 0.270 17 G HA3 0.143 4.103 3.960 0.000 0.000 0.270 17 G C 0.249 175.132 174.900 -0.028 0.000 1.211 17 G CA -0.338 44.595 45.100 -0.278 0.000 0.842 17 G HN 0.799 nan 8.290 nan 0.000 0.519 18 F N 3.084 122.967 119.950 -0.112 0.000 2.069 18 F HA -0.124 4.403 4.527 0.000 0.000 0.298 18 F C 2.472 178.167 175.800 -0.175 0.000 1.113 18 F CA 2.457 60.321 58.000 -0.226 0.000 1.214 18 F CB -0.052 38.663 39.000 -0.475 0.000 0.978 18 F HN 0.436 nan 8.300 nan 0.000 0.474 19 A N -0.244 122.509 122.820 -0.112 0.000 1.854 19 A HA -0.107 4.213 4.320 0.000 0.000 0.214 19 A C 2.322 179.812 177.584 -0.157 0.000 1.192 19 A CA 1.861 53.801 52.037 -0.161 0.000 0.611 19 A CB -1.423 17.597 19.000 0.034 0.000 0.832 19 A HN 0.503 nan 8.150 nan 0.000 0.442 20 S N -1.330 114.310 115.700 -0.100 0.000 2.428 20 S HA -0.092 4.378 4.470 0.000 0.000 0.230 20 S C 1.108 175.644 174.600 -0.107 0.000 1.014 20 S CA 0.893 59.042 58.200 -0.085 0.000 0.957 20 S CB -0.375 62.796 63.200 -0.049 0.000 0.784 20 S HN 0.528 nan 8.310 nan 0.000 0.499 21 R N 0.519 120.948 120.500 -0.119 0.000 3.863 21 R HA -0.147 4.193 4.340 0.000 0.000 0.313 21 R C -0.451 175.818 176.300 -0.052 0.000 1.202 21 R CA 1.112 57.155 56.100 -0.094 0.000 0.852 21 R CB -1.956 28.271 30.300 -0.122 0.000 1.292 21 R HN 0.666 nan 8.270 nan 0.000 0.519 22 Q N -0.560 119.216 119.800 -0.040 0.000 2.445 22 Q HA 0.659 4.999 4.340 0.000 0.000 0.281 22 Q C -0.642 175.370 176.000 0.020 0.000 1.101 22 Q CA -0.915 54.883 55.803 -0.008 0.000 0.833 22 Q CB 2.904 31.635 28.738 -0.011 0.000 1.416 22 Q HN -0.058 nan 8.270 nan 0.000 0.451 23 V N 1.390 121.333 119.914 0.048 0.000 2.769 23 V HA 0.432 4.552 4.120 0.000 0.000 0.312 23 V C -0.346 175.789 176.094 0.069 0.000 1.058 23 V CA -0.659 61.681 62.300 0.067 0.000 0.952 23 V CB 1.794 33.655 31.823 0.064 0.000 1.019 23 V HN 0.572 nan 8.190 nan 0.000 0.445 24 I N 4.900 125.476 120.570 0.010 0.000 2.474 24 I HA 0.307 4.477 4.170 0.000 0.000 0.287 24 I C -0.448 175.748 176.117 0.131 0.000 1.048 24 I CA 0.069 61.263 61.300 -0.177 0.000 1.383 24 I CB 0.555 38.251 38.000 -0.508 0.000 1.412 24 I HN 0.611 nan 8.210 nan 0.000 0.531 25 F N 4.227 124.184 119.950 0.012 0.000 2.577 25 F HA 0.902 5.429 4.527 0.000 0.000 0.318 25 F C -0.726 175.130 175.800 0.092 0.000 1.065 25 F CA -1.339 56.716 58.000 0.093 0.000 0.929 25 F CB 1.589 40.606 39.000 0.027 0.000 1.237 25 F HN 0.386 nan 8.300 nan 0.000 0.468 26 A N 3.956 126.977 122.820 0.334 0.000 2.446 26 A HA 0.742 5.062 4.320 0.000 0.000 0.282 26 A C -0.881 176.800 177.584 0.162 0.000 1.102 26 A CA -0.890 51.271 52.037 0.206 0.000 0.737 26 A CB 0.949 20.042 19.000 0.156 0.000 1.212 26 A HN 1.059 nan 8.150 nan 0.000 0.434 27 R N 1.200 121.832 120.500 0.220 0.000 2.905 27 R HA 0.572 4.912 4.340 0.000 0.000 0.260 27 R C -0.773 175.589 176.300 0.104 0.000 1.086 27 R CA -0.951 55.221 56.100 0.120 0.000 0.978 27 R CB 0.782 31.140 30.300 0.096 0.000 1.215 27 R HN 0.332 nan 8.270 nan 0.000 0.480 28 N N -0.478 118.261 118.700 0.064 0.000 2.409 28 N HA 0.007 4.747 4.740 0.000 0.000 0.174 28 N C -0.309 175.238 175.510 0.061 0.000 1.037 28 N CA 1.044 54.131 53.050 0.061 0.000 0.898 28 N CB 0.368 38.879 38.487 0.039 0.000 1.010 28 N HN 0.683 nan 8.380 nan 0.000 0.445 29 S N -0.712 115.018 115.700 0.050 0.000 2.567 29 S HA 0.582 5.052 4.470 0.000 0.000 0.270 29 S C -3.100 171.512 174.600 0.020 0.000 1.152 29 S CA -1.156 57.069 58.200 0.042 0.000 0.835 29 S CB 2.100 65.316 63.200 0.026 0.000 1.115 29 S HN -0.241 nan 8.310 nan 0.000 0.459 30 P HA 0.303 nan 4.420 nan 0.000 0.278 30 P C 0.968 178.306 177.300 0.064 0.000 1.270 30 P CA -0.272 62.845 63.100 0.029 0.000 0.800 30 P CB 0.091 31.798 31.700 0.011 0.000 1.142 31 S N 0.542 116.278 115.700 0.059 0.000 2.435 31 S HA -0.154 4.316 4.470 0.000 0.000 0.250 31 S C -1.289 173.374 174.600 0.105 0.000 1.065 31 S CA 1.725 59.968 58.200 0.071 0.000 1.243 31 S CB -2.454 60.780 63.200 0.056 0.000 1.158 31 S HN 0.638 nan 8.310 nan 0.000 0.430 32 P HA 0.127 nan 4.420 nan 0.000 0.269 32 P C -0.449 177.015 177.300 0.272 0.000 1.263 32 P CA 0.137 63.346 63.100 0.182 0.000 0.813 32 P CB 0.476 32.300 31.700 0.207 0.000 0.868 33 D N 2.632 123.162 120.400 0.216 0.000 2.323 33 D HA -0.046 4.594 4.640 0.000 0.000 0.209 33 D C 0.647 177.093 176.300 0.243 0.000 0.973 33 D CA 0.379 54.523 54.000 0.241 0.000 0.874 33 D CB 0.036 40.930 40.800 0.158 0.000 0.930 33 D HN 0.265 nan 8.370 nan 0.000 0.521 34 V N -3.932 116.013 119.914 0.052 0.000 2.760 34 V HA 0.880 5.000 4.120 0.000 0.000 0.309 34 V C -0.071 175.650 176.094 -0.622 0.000 1.077 34 V CA -0.057 62.045 62.300 -0.330 0.000 0.910 34 V CB 1.653 33.421 31.823 -0.091 0.000 1.008 34 V HN 0.349 nan 8.190 nan 0.000 0.424 35 G N 2.918 110.836 108.800 -1.471 0.000 2.450 35 G HA2 0.512 4.472 3.960 0.000 0.000 0.273 35 G HA3 0.512 4.472 3.960 0.000 0.000 0.273 35 G C -1.865 172.568 174.900 -0.779 0.000 1.221 35 G CA -0.757 43.834 45.100 -0.848 0.000 0.900 35 G HN 0.897 nan 8.290 nan 0.000 0.483 36 L N 0.377 121.555 121.223 -0.074 0.000 2.330 36 L HA 0.840 5.180 4.340 0.000 0.000 0.271 36 L C 0.058 177.133 176.870 0.343 0.000 1.013 36 L CA -0.888 54.020 54.840 0.113 0.000 0.816 36 L CB 2.013 44.139 42.059 0.112 0.000 1.287 36 L HN 0.694 nan 8.230 nan 0.000 0.435 37 S N 1.501 117.350 115.700 0.248 0.000 2.543 37 S HA 0.564 5.034 4.470 0.000 0.000 0.274 37 S C -2.891 171.756 174.600 0.079 0.000 1.149 37 S CA -0.938 57.366 58.200 0.174 0.000 0.866 37 S CB 2.312 65.624 63.200 0.186 0.000 1.111 37 S HN 0.194 nan 8.310 nan 0.000 0.457 38 P HA 0.181 nan 4.420 nan 0.000 0.269 38 P C -0.729 176.583 177.300 0.019 0.000 1.215 38 P CA -0.419 62.688 63.100 0.011 0.000 0.780 38 P CB 0.370 32.067 31.700 -0.004 0.000 0.898 39 V N 2.773 122.696 119.914 0.016 0.000 2.673 39 V HA 0.004 4.124 4.120 0.000 0.000 0.303 39 V C 0.756 176.862 176.094 0.021 0.000 1.046 39 V CA 0.680 62.990 62.300 0.017 0.000 1.126 39 V CB -0.377 31.455 31.823 0.016 0.000 0.934 39 V HN 0.649 nan 8.190 nan 0.000 0.487 40 N N 2.415 121.133 118.700 0.029 0.000 2.621 40 N HA 0.205 4.945 4.740 0.000 0.000 0.271 40 N C 0.295 175.856 175.510 0.085 0.000 1.181 40 N CA -0.509 52.566 53.050 0.041 0.000 0.805 40 N CB 0.990 39.490 38.487 0.022 0.000 1.351 40 N HN 0.642 nan 8.380 nan 0.000 0.539 41 D N 1.644 122.107 120.400 0.105 0.000 2.228 41 D HA -0.173 4.467 4.640 0.000 0.000 0.203 41 D C 0.971 177.414 176.300 0.239 0.000 0.988 41 D CA 1.527 55.644 54.000 0.194 0.000 0.864 41 D CB 0.391 41.286 40.800 0.159 0.000 0.928 41 D HN 0.638 nan 8.370 nan 0.000 0.469 42 Q N -0.144 119.729 119.800 0.121 0.000 2.432 42 Q HA 0.164 4.504 4.340 0.000 0.000 0.205 42 Q C 0.236 176.265 176.000 0.049 0.000 0.945 42 Q CA 0.107 55.945 55.803 0.058 0.000 0.924 42 Q CB 0.315 29.065 28.738 0.020 0.000 1.016 42 Q HN 0.122 nan 8.270 nan 0.000 0.503 43 A N 0.250 123.135 122.820 0.109 0.000 2.539 43 A HA 0.199 4.519 4.320 0.000 0.000 0.306 43 A C 0.879 178.553 177.584 0.150 0.000 1.392 43 A CA -0.268 51.814 52.037 0.075 0.000 1.060 43 A CB 0.048 19.071 19.000 0.039 0.000 1.134 43 A HN 0.238 nan 8.150 nan 0.000 0.542 44 T N 1.330 115.891 114.554 0.012 0.000 2.802 44 T HA -0.186 4.164 4.350 0.000 0.000 0.269 44 T C 1.511 176.222 174.700 0.018 0.000 1.062 44 T CA 1.892 63.954 62.100 -0.062 0.000 1.133 44 T CB -0.244 68.523 68.868 -0.167 0.000 0.852 44 T HN 0.731 nan 8.240 nan 0.000 0.485 45 D N 1.468 121.872 120.400 0.007 0.000 2.203 45 D HA -0.117 4.523 4.640 0.000 0.000 0.199 45 D C 2.002 178.317 176.300 0.024 0.000 0.997 45 D CA 1.167 55.164 54.000 -0.004 0.000 0.863 45 D CB -0.073 40.717 40.800 -0.018 0.000 0.928 45 D HN 0.564 nan 8.370 nan 0.000 0.458 46 Q N -1.467 118.387 119.800 0.091 0.000 2.319 46 Q HA 0.036 4.376 4.340 0.000 0.000 0.202 46 Q C -0.296 175.695 176.000 -0.015 0.000 0.896 46 Q CA -0.097 55.759 55.803 0.089 0.000 0.942 46 Q CB 0.505 29.265 28.738 0.037 0.000 1.083 46 Q HN 0.316 nan 8.270 nan 0.000 0.510 47 Y N -0.167 120.028 120.300 -0.174 0.000 2.334 47 Y HA 0.413 4.963 4.550 0.000 0.000 0.328 47 Y C -0.187 175.441 175.900 -0.453 0.000 1.130 47 Y CA -0.689 57.314 58.100 -0.161 0.000 1.163 47 Y CB 0.727 39.057 38.460 -0.217 0.000 1.207 47 Y HN -0.130 nan 8.280 nan 0.000 0.471 48 F N -0.284 119.590 119.950 -0.127 0.000 2.643 48 F HA 0.686 5.213 4.527 0.000 0.000 0.314 48 F C -0.405 174.956 175.800 -0.732 0.000 1.096 48 F CA -0.994 56.836 58.000 -0.283 0.000 0.953 48 F CB 2.084 40.940 39.000 -0.240 0.000 1.345 48 F HN 0.382 nan 8.300 nan 0.000 0.468 49 S N 0.477 116.038 115.700 -0.231 0.000 2.618 49 S HA 0.856 5.326 4.470 0.000 0.000 0.277 49 S C -1.538 173.129 174.600 0.112 0.000 1.138 49 S CA -0.968 57.058 58.200 -0.289 0.000 0.844 49 S CB 1.784 64.743 63.200 -0.402 0.000 1.127 49 S HN 0.579 nan 8.310 nan 0.000 0.474 50 L N 1.032 122.420 121.223 0.274 0.000 2.334 50 L HA 0.598 4.938 4.340 0.000 0.000 0.275 50 L C -0.778 176.310 176.870 0.362 0.000 1.036 50 L CA -0.939 54.117 54.840 0.361 0.000 0.807 50 L CB 1.296 43.597 42.059 0.405 0.000 1.231 50 L HN 0.614 nan 8.230 nan 0.000 0.438 51 I N 2.073 122.855 120.570 0.353 0.000 2.354 51 I HA 0.199 4.369 4.170 0.000 0.000 0.286 51 I C -0.900 175.538 176.117 0.534 0.000 1.007 51 I CA -0.677 60.843 61.300 0.366 0.000 1.167 51 I CB 0.939 39.066 38.000 0.212 0.000 1.320 51 I HN 0.371 nan 8.210 nan 0.000 0.458 52 Y N 4.695 125.172 120.300 0.294 0.000 2.650 52 Y HA 0.180 4.730 4.550 0.000 0.000 0.342 52 Y C 1.331 177.330 175.900 0.165 0.000 1.110 52 Y CA -0.173 58.051 58.100 0.207 0.000 1.438 52 Y CB 0.232 38.788 38.460 0.160 0.000 1.181 52 Y HN 0.594 nan 8.280 nan 0.000 0.526 53 G N 2.679 111.578 108.800 0.165 0.000 2.554 53 G HA2 0.417 4.377 3.960 0.000 0.000 0.238 53 G HA3 0.417 4.377 3.960 0.000 0.000 0.238 53 G C 0.044 174.855 174.900 -0.149 0.000 1.259 53 G CA -0.103 44.913 45.100 -0.140 0.000 0.843 53 G HN 0.668 nan 8.290 nan 0.000 0.582 54 T N -1.764 112.670 114.554 -0.201 0.000 2.864 54 T HA 0.804 5.154 4.350 0.000 0.000 0.289 54 T C 0.969 175.563 174.700 -0.176 0.000 1.082 54 T CA 0.544 62.571 62.100 -0.122 0.000 1.009 54 T CB 1.453 70.290 68.868 -0.052 0.000 1.234 54 T HN 2.319 nan 8.240 nan 0.000 0.526 55 G N 1.095 109.812 108.800 -0.139 0.000 2.556 55 G HA2 -0.285 3.675 3.960 0.000 0.000 0.283 55 G HA3 -0.285 3.675 3.960 0.000 0.000 0.283 55 G C 0.542 175.311 174.900 -0.218 0.000 1.177 55 G CA 0.538 45.537 45.100 -0.168 0.000 0.978 55 G HN 0.959 nan 8.290 nan 0.000 0.554 56 E N 0.681 120.689 120.200 -0.320 0.000 2.511 56 E HA 0.023 4.373 4.350 0.000 0.000 0.196 56 E C 1.320 177.663 176.600 -0.428 0.000 1.066 56 E CA 0.487 56.673 56.400 -0.357 0.000 0.871 56 E CB -0.019 29.440 29.700 -0.403 0.000 0.863 56 E HN 0.546 nan 8.360 nan 0.000 0.520 57 H N -0.266 118.579 119.070 -0.376 0.000 2.549 57 H HA 0.293 4.849 4.556 0.000 0.000 0.279 57 H C 0.354 175.449 175.328 -0.388 0.000 1.018 57 H CA -0.154 55.588 56.048 -0.510 0.000 1.175 57 H CB 0.147 29.254 29.762 -1.091 0.000 1.485 57 H HN 0.032 nan 8.280 nan 0.000 0.543 58 A N 0.433 123.146 122.820 -0.179 0.000 2.546 58 A HA 0.394 4.714 4.320 0.000 0.000 0.243 58 A C 1.533 179.024 177.584 -0.155 0.000 1.063 58 A CA 0.962 52.909 52.037 -0.150 0.000 0.757 58 A CB -0.299 18.641 19.000 -0.101 0.000 0.991 58 A HN 0.574 nan 8.150 nan 0.000 0.503 59 G N 0.981 109.644 108.800 -0.228 0.000 2.194 59 G HA2 -0.174 3.786 3.960 0.000 0.000 0.236 59 G HA3 -0.174 3.786 3.960 0.000 0.000 0.236 59 G C 0.024 174.733 174.900 -0.319 0.000 0.987 59 G CA 0.329 45.305 45.100 -0.206 0.000 0.635 59 G HN 0.804 nan 8.290 nan 0.000 0.520 60 L N -0.932 120.034 121.223 -0.427 0.000 2.286 60 L HA 0.877 5.218 4.340 0.000 0.000 0.265 60 L C -0.171 176.374 176.870 -0.541 0.000 1.012 60 L CA -1.576 53.117 54.840 -0.246 0.000 0.818 60 L CB 1.620 43.742 42.059 0.104 0.000 1.337 60 L HN 0.081 nan 8.230 nan 0.000 0.438 61 Y N -0.584 119.901 120.300 0.308 0.000 2.562 61 Y HA 0.704 5.254 4.550 0.000 0.000 0.345 61 Y C -0.084 175.860 175.900 0.073 0.000 1.045 61 Y CA -0.952 57.285 58.100 0.229 0.000 1.028 61 Y CB 1.916 40.383 38.460 0.012 0.000 1.297 61 Y HN 0.515 nan 8.280 nan 0.000 0.463 62 A N 2.016 124.801 122.820 -0.059 0.000 2.340 62 A HA 0.855 5.176 4.320 0.000 0.000 0.331 62 A C -1.061 176.528 177.584 0.008 0.000 1.140 62 A CA -0.752 51.094 52.037 -0.317 0.000 0.801 62 A CB 0.516 19.035 19.000 -0.802 0.000 1.234 62 A HN 0.704 nan 8.150 nan 0.000 0.469 63 I N 1.904 122.486 120.570 0.020 0.000 2.371 63 I HA 0.267 4.437 4.170 0.000 0.000 0.282 63 I C 0.170 176.402 176.117 0.193 0.000 1.031 63 I CA -0.263 61.093 61.300 0.093 0.000 1.180 63 I CB 1.171 39.103 38.000 -0.113 0.000 1.336 63 I HN 0.635 nan 8.210 nan 0.000 0.467 64 K N 4.793 125.325 120.400 0.219 0.000 2.227 64 K HA 0.288 4.608 4.320 0.000 0.000 0.280 64 K C 0.151 176.879 176.600 0.213 0.000 1.041 64 K CA -0.245 56.159 56.287 0.195 0.000 0.905 64 K CB 1.194 33.765 32.500 0.119 0.000 1.068 64 K HN 0.562 nan 8.250 nan 0.000 0.470 65 S N 3.307 119.070 115.700 0.105 0.000 2.549 65 S HA 0.028 4.498 4.470 0.000 0.000 0.279 65 S C 0.994 175.475 174.600 -0.199 0.000 1.321 65 S CA -0.122 57.908 58.200 -0.283 0.000 1.054 65 S CB 0.990 64.084 63.200 -0.177 0.000 0.899 65 S HN 0.829 nan 8.310 nan 0.000 0.497 66 K N 3.536 123.753 120.400 -0.305 0.000 2.167 66 K HA 0.056 4.377 4.320 0.000 0.000 0.203 66 K C 2.022 178.517 176.600 -0.174 0.000 1.052 66 K CA 1.007 57.192 56.287 -0.170 0.000 0.956 66 K CB -0.429 31.890 32.500 -0.302 0.000 0.735 66 K HN 0.744 nan 8.250 nan 0.000 0.451 67 A N 0.602 123.304 122.820 -0.197 0.000 1.872 67 A HA -0.120 4.200 4.320 0.000 0.000 0.214 67 A C 2.117 179.656 177.584 -0.075 0.000 1.187 67 A CA 2.144 54.104 52.037 -0.129 0.000 0.614 67 A CB -0.804 18.130 19.000 -0.111 0.000 0.826 67 A HN 0.541 nan 8.150 nan 0.000 0.442 68 T N -5.388 109.130 114.554 -0.061 0.000 3.037 68 T HA 0.406 4.757 4.350 0.000 0.000 0.251 68 T C 1.521 176.226 174.700 0.009 0.000 1.079 68 T CA 1.145 63.239 62.100 -0.010 0.000 1.067 68 T CB 0.286 69.166 68.868 0.021 0.000 0.948 68 T HN 1.730 nan 8.240 nan 0.000 0.496 69 G N 1.717 110.518 108.800 0.001 0.000 2.205 69 G HA2 -0.273 3.687 3.960 0.000 0.000 0.261 69 G HA3 -0.273 3.687 3.960 0.000 0.000 0.261 69 G C 0.139 175.077 174.900 0.062 0.000 0.980 69 G CA 0.488 45.608 45.100 0.033 0.000 0.632 69 G HN 0.699 nan 8.290 nan 0.000 0.533 70 K N -0.384 120.060 120.400 0.072 0.000 2.118 70 K HA 0.639 4.960 4.320 0.000 0.000 0.240 70 K C 0.131 176.811 176.600 0.133 0.000 1.035 70 K CA -0.452 55.900 56.287 0.109 0.000 0.899 70 K CB 1.530 34.104 32.500 0.123 0.000 1.085 70 K HN 0.041 nan 8.250 nan 0.000 0.498 71 V N 1.883 121.890 119.914 0.155 0.000 2.715 71 V HA 0.292 4.412 4.120 0.000 0.000 0.310 71 V C -0.091 176.121 176.094 0.197 0.000 1.054 71 V CA -0.939 61.453 62.300 0.153 0.000 0.928 71 V CB 1.679 33.553 31.823 0.085 0.000 1.007 71 V HN 0.516 nan 8.190 nan 0.000 0.437 72 L N 4.062 125.386 121.223 0.168 0.000 2.436 72 L HA 0.496 4.836 4.340 0.000 0.000 0.265 72 L C -0.514 176.539 176.870 0.305 0.000 1.168 72 L CA -0.006 54.920 54.840 0.143 0.000 0.815 72 L CB 0.663 42.721 42.059 -0.003 0.000 1.109 72 L HN 0.737 nan 8.230 nan 0.000 0.462 73 F N -0.219 119.859 119.950 0.214 0.000 2.613 73 F HA 0.692 5.219 4.527 0.000 0.000 0.310 73 F C -0.617 175.265 175.800 0.136 0.000 1.085 73 F CA -0.995 57.096 58.000 0.152 0.000 0.945 73 F CB 1.834 40.848 39.000 0.022 0.000 1.298 73 F HN 0.223 nan 8.300 nan 0.000 0.455 74 S N 2.408 118.281 115.700 0.288 0.000 2.733 74 S HA 0.725 5.195 4.470 0.000 0.000 0.294 74 S C -1.081 173.545 174.600 0.043 0.000 1.149 74 S CA -0.730 57.531 58.200 0.102 0.000 1.034 74 S CB 0.704 63.963 63.200 0.099 0.000 1.015 74 S HN 1.094 nan 8.310 nan 0.000 0.486 75 R N 2.993 123.514 120.500 0.035 0.000 2.799 75 R HA 0.643 4.983 4.340 0.000 0.000 0.270 75 R C -0.297 175.843 176.300 -0.267 0.000 1.010 75 R CA -0.986 55.073 56.100 -0.068 0.000 0.916 75 R CB 0.752 31.050 30.300 -0.004 0.000 1.228 75 R HN 0.377 nan 8.270 nan 0.000 0.469 76 R N -0.232 120.069 120.500 -0.332 0.000 2.225 76 R HA 0.193 4.534 4.340 0.000 0.000 0.194 76 R C -1.151 174.896 176.300 -0.423 0.000 0.949 76 R CA 0.181 55.909 56.100 -0.620 0.000 1.088 76 R CB -0.866 29.170 30.300 -0.440 0.000 1.106 76 R HN 0.587 nan 8.270 nan 0.000 0.566 77 P HA -0.041 nan 4.420 nan 0.000 0.202 77 P C 0.211 177.566 177.300 0.091 0.000 1.189 77 P CA 0.868 63.943 63.100 -0.042 0.000 0.921 77 P CB -0.282 31.397 31.700 -0.036 0.000 0.756 78 A N 0.291 123.157 122.820 0.077 0.000 2.483 78 A HA 0.121 4.441 4.320 0.000 0.000 0.238 78 A C 0.251 177.980 177.584 0.242 0.000 1.070 78 A CA 0.155 52.262 52.037 0.117 0.000 0.770 78 A CB -0.499 18.511 19.000 0.017 0.000 1.008 78 A HN 0.242 nan 8.150 nan 0.000 0.497 79 E N 1.300 121.598 120.200 0.164 0.000 2.191 79 E HA 0.577 4.927 4.350 0.000 0.000 0.274 79 E C -2.175 174.493 176.600 0.113 0.000 0.948 79 E CA -1.591 54.867 56.400 0.098 0.000 0.802 79 E CB 0.921 30.637 29.700 0.026 0.000 1.137 79 E HN 0.600 nan 8.360 nan 0.000 0.397 80 P HA 0.081 nan 4.420 nan 0.000 0.277 80 P C -0.129 177.212 177.300 0.068 0.000 1.240 80 P CA -0.221 62.955 63.100 0.126 0.000 0.798 80 P CB 0.579 32.439 31.700 0.266 0.000 0.979 81 Y N 0.094 120.118 120.300 -0.461 0.000 2.421 81 Y HA 0.016 4.566 4.550 0.000 0.000 0.292 81 Y C 1.452 177.083 175.900 -0.447 0.000 1.136 81 Y CA -0.045 57.722 58.100 -0.555 0.000 1.255 81 Y CB -0.918 36.924 38.460 -1.031 0.000 0.991 81 Y HN 0.156 nan 8.280 nan 0.000 0.552 82 V N -3.275 116.359 119.914 -0.467 0.000 3.078 82 V HA 1.064 5.184 4.120 0.000 0.000 0.311 82 V C -0.059 175.542 176.094 -0.820 0.000 1.138 82 V CA -0.355 61.521 62.300 -0.707 0.000 1.007 82 V CB 1.740 33.149 31.823 -0.691 0.000 1.045 82 V HN 0.222 nan 8.190 nan 0.000 0.432 83 G N 1.958 109.999 108.800 -1.265 0.000 2.367 83 G HA2 0.371 4.331 3.960 0.000 0.000 0.272 83 G HA3 0.371 4.331 3.960 0.000 0.000 0.272 83 G C -1.753 172.905 174.900 -0.404 0.000 1.271 83 G CA -0.592 44.124 45.100 -0.639 0.000 0.893 83 G HN 0.914 nan 8.290 nan 0.000 0.485 84 Q N -1.018 118.843 119.800 0.101 0.000 2.241 84 Q HA 0.799 5.139 4.340 0.000 0.000 0.262 84 Q C -1.234 175.001 176.000 0.390 0.000 1.014 84 Q CA -0.724 55.224 55.803 0.242 0.000 0.885 84 Q CB 2.652 31.496 28.738 0.176 0.000 1.311 84 Q HN 0.628 nan 8.270 nan 0.000 0.461 85 I N -0.015 120.727 120.570 0.286 0.000 2.771 85 I HA 0.141 4.311 4.170 0.000 0.000 0.291 85 I C -1.533 174.698 176.117 0.191 0.000 1.527 85 I CA -0.359 61.061 61.300 0.201 0.000 1.024 85 I CB 2.083 40.148 38.000 0.107 0.000 1.388 85 I HN 0.534 nan 8.210 nan 0.000 0.447 86 D N 3.838 124.343 120.400 0.174 0.000 2.384 86 D HA 0.566 5.206 4.640 0.000 0.000 0.244 86 D C -0.005 176.428 176.300 0.222 0.000 1.251 86 D CA 1.361 55.463 54.000 0.170 0.000 0.961 86 D CB 0.750 41.633 40.800 0.138 0.000 1.116 86 D HN 1.064 nan 8.370 nan 0.000 0.484 87 G N 1.140 110.031 108.800 0.153 0.000 3.450 87 G HA2 -0.182 3.778 3.960 0.000 0.000 0.668 87 G HA3 -0.182 3.778 3.960 0.000 0.000 0.668 87 G C -0.335 174.635 174.900 0.118 0.000 0.941 87 G CA -0.622 44.549 45.100 0.119 0.000 0.766 87 G HN 0.490 nan 8.290 nan 0.000 0.451 88 D N 1.616 122.076 120.400 0.101 0.000 2.738 88 D HA 0.334 4.974 4.640 0.000 0.000 0.226 88 D C 1.606 177.978 176.300 0.119 0.000 1.070 88 D CA 1.862 55.921 54.000 0.099 0.000 1.153 88 D CB -0.539 40.328 40.800 0.111 0.000 1.141 88 D HN 1.878 nan 8.370 nan 0.000 0.459 89 G N 1.707 110.550 108.800 0.071 0.000 2.141 89 G HA2 -0.319 3.641 3.960 0.000 0.000 0.195 89 G HA3 -0.319 3.641 3.960 0.000 0.000 0.195 89 G C 1.032 176.111 174.900 0.297 0.000 1.012 89 G CA 0.122 45.275 45.100 0.088 0.000 0.696 89 G HN 0.463 nan 8.290 nan 0.000 0.508 90 R N -0.928 119.607 120.500 0.058 0.000 2.091 90 R HA -0.000 4.340 4.340 0.000 0.000 0.238 90 R C 0.629 176.736 176.300 -0.321 0.000 1.136 90 R CA 1.321 57.279 56.100 -0.236 0.000 0.959 90 R CB -0.134 29.802 30.300 -0.607 0.000 0.856 90 R HN 0.483 nan 8.270 nan 0.000 0.437 91 Y N -0.026 120.359 120.300 0.142 0.000 2.352 91 Y HA 0.275 4.826 4.550 0.000 0.000 0.326 91 Y C -1.421 174.597 175.900 0.196 0.000 1.166 91 Y CA -3.120 55.050 58.100 0.116 0.000 1.182 91 Y CB 0.712 39.181 38.460 0.015 0.000 1.216 91 Y HN 0.022 nan 8.280 nan 0.000 0.474 92 P HA -0.167 nan 4.420 nan 0.000 0.225 92 P C 0.425 177.846 177.300 0.200 0.000 1.148 92 P CA 1.374 64.673 63.100 0.332 0.000 0.779 92 P CB 0.454 32.284 31.700 0.216 0.000 0.780 93 D N -0.165 120.311 120.400 0.127 0.000 2.312 93 D HA -0.052 4.588 4.640 0.000 0.000 0.211 93 D C 1.175 177.428 176.300 -0.078 0.000 0.964 93 D CA 0.644 54.650 54.000 0.010 0.000 0.877 93 D CB -0.212 40.602 40.800 0.023 0.000 0.924 93 D HN 0.185 nan 8.370 nan 0.000 0.515 94 N N -0.492 118.150 118.700 -0.095 0.000 2.336 94 N HA -0.035 4.705 4.740 0.000 0.000 0.189 94 N C -0.229 174.885 175.510 -0.661 0.000 1.113 94 N CA 0.070 52.954 53.050 -0.277 0.000 0.858 94 N CB 0.091 38.387 38.487 -0.318 0.000 0.970 94 N HN 0.189 nan 8.380 nan 0.000 0.471 95 W N 0.589 121.722 121.300 -0.278 0.000 2.391 95 W HA 0.482 5.142 4.660 0.000 0.000 0.311 95 W C -0.378 175.916 176.519 -0.375 0.000 1.087 95 W CA -0.650 56.545 57.345 -0.250 0.000 1.209 95 W CB 0.402 29.617 29.460 -0.408 0.000 1.273 95 W HN -0.240 nan 8.180 nan 0.000 0.482 96 F N 2.048 122.075 119.950 0.128 0.000 2.538 96 F HA 0.443 4.970 4.527 0.000 0.000 0.325 96 F C 0.230 176.116 175.800 0.144 0.000 1.066 96 F CA -1.532 56.525 58.000 0.096 0.000 0.946 96 F CB 1.718 40.728 39.000 0.018 0.000 1.199 96 F HN 0.067 nan 8.300 nan 0.000 0.473 97 K N 2.949 123.517 120.400 0.280 0.000 2.235 97 K HA 0.563 4.884 4.320 0.000 0.000 0.266 97 K C -1.072 175.615 176.600 0.145 0.000 0.980 97 K CA -0.409 55.995 56.287 0.194 0.000 0.849 97 K CB 0.878 33.447 32.500 0.115 0.000 1.098 97 K HN 0.644 nan 8.250 nan 0.000 0.445 98 I N 4.276 124.891 120.570 0.074 0.000 2.301 98 I HA 0.101 4.271 4.170 0.000 0.000 0.292 98 I C -0.240 175.853 176.117 -0.040 0.000 1.046 98 I CA -0.090 61.144 61.300 -0.108 0.000 1.282 98 I CB 1.023 38.784 38.000 -0.398 0.000 1.409 98 I HN 0.530 nan 8.210 nan 0.000 0.484 99 E N 8.389 128.612 120.200 0.038 0.000 2.121 99 E HA 0.304 4.654 4.350 0.000 0.000 0.255 99 E C -2.404 174.290 176.600 0.157 0.000 0.906 99 E CA -1.935 54.508 56.400 0.071 0.000 0.745 99 E CB 1.183 30.912 29.700 0.048 0.000 1.155 99 E HN 0.293 nan 8.360 nan 0.000 0.424 100 P HA -0.037 nan 4.420 nan 0.000 0.265 100 P C 0.134 177.576 177.300 0.236 0.000 1.193 100 P CA 0.163 63.400 63.100 0.227 0.000 0.765 100 P CB 0.812 32.596 31.700 0.139 0.000 0.823 101 G N 2.414 111.388 108.800 0.290 0.000 2.532 101 G HA2 0.480 4.440 3.960 0.000 0.000 0.291 101 G HA3 0.480 4.440 3.960 0.000 0.000 0.291 101 G C -0.675 174.199 174.900 -0.043 0.000 1.349 101 G CA -0.578 44.611 45.100 0.147 0.000 1.038 101 G HN 0.355 nan 8.290 nan 0.000 0.518 102 K N -1.453 118.822 120.400 -0.208 0.000 2.378 102 K HA 0.652 4.972 4.320 0.000 0.000 0.244 102 K C 0.495 176.908 176.600 -0.312 0.000 1.039 102 K CA -0.390 55.786 56.287 -0.186 0.000 0.863 102 K CB 1.740 34.158 32.500 -0.137 0.000 1.326 102 K HN 0.590 nan 8.250 nan 0.000 0.460 103 T N 0.243 114.687 114.554 -0.184 0.000 14.016 103 T HA -0.339 4.011 4.350 0.000 0.000 0.419 103 T C 1.151 175.763 174.700 -0.148 0.000 1.441 103 T CA 2.251 64.263 62.100 -0.147 0.000 2.336 103 T CB -1.460 67.316 68.868 -0.155 0.000 2.765 103 T HN 0.840 nan 8.240 nan 0.000 0.338 104 Y N 1.315 121.537 120.300 -0.130 0.000 2.651 104 Y HA 0.405 4.955 4.550 0.000 0.000 0.296 104 Y C 1.782 177.535 175.900 -0.244 0.000 1.150 104 Y CA 0.608 58.626 58.100 -0.138 0.000 1.348 104 Y CB -0.497 37.884 38.460 -0.132 0.000 0.983 104 Y HN 0.421 nan 8.280 nan 0.000 0.555 105 L N 0.723 121.576 121.223 -0.617 0.000 2.910 105 L HA 0.186 4.526 4.340 0.000 0.000 0.252 105 L C 1.887 178.672 176.870 -0.142 0.000 1.195 105 L CA 0.344 54.854 54.840 -0.550 0.000 1.003 105 L CB -0.118 41.287 42.059 -1.090 0.000 1.328 105 L HN 0.312 nan 8.230 nan 0.000 0.540 106 S N -0.873 114.792 115.700 -0.058 0.000 2.474 106 S HA -0.110 4.360 4.470 0.000 0.000 0.235 106 S C 1.552 176.224 174.600 0.120 0.000 0.997 106 S CA 0.710 58.930 58.200 0.034 0.000 0.949 106 S CB -0.132 63.084 63.200 0.025 0.000 0.766 106 S HN 0.430 nan 8.310 nan 0.000 0.517 107 K N -0.332 120.178 120.400 0.183 0.000 2.373 107 K HA 0.303 4.623 4.320 0.000 0.000 0.202 107 K C -0.824 175.801 176.600 0.041 0.000 1.025 107 K CA -0.132 56.240 56.287 0.141 0.000 1.115 107 K CB 0.324 32.890 32.500 0.110 0.000 0.858 107 K HN 0.358 nan 8.250 nan 0.000 0.525 108 Y N 0.108 120.408 120.300 -0.000 0.000 2.650 108 Y HA 0.486 5.036 4.550 0.000 0.000 0.331 108 Y C -0.174 175.778 175.900 0.086 0.000 1.082 108 Y CA -1.456 56.569 58.100 -0.124 0.000 1.171 108 Y CB 1.149 39.554 38.460 -0.092 0.000 1.326 108 Y HN -0.077 nan 8.280 nan 0.000 0.513 109 F N -2.359 117.765 119.950 0.290 0.000 2.719 109 F HA 0.675 5.202 4.527 0.000 0.000 0.309 109 F C -1.344 174.363 175.800 -0.156 0.000 1.138 109 F CA -1.837 56.199 58.000 0.060 0.000 0.943 109 F CB 1.088 40.038 39.000 -0.084 0.000 1.304 109 F HN 0.230 nan 8.300 nan 0.000 0.445 110 R N 1.190 121.629 120.500 -0.103 0.000 2.532 110 R HA 0.721 5.062 4.340 0.000 0.000 0.272 110 R C -1.235 175.124 176.300 0.098 0.000 1.032 110 R CA -1.001 55.010 56.100 -0.149 0.000 1.089 110 R CB 1.582 31.699 30.300 -0.305 0.000 1.098 110 R HN 0.731 nan 8.270 nan 0.000 0.526 111 L N 2.535 123.790 121.223 0.054 0.000 2.356 111 L HA 0.324 4.664 4.340 0.000 0.000 0.264 111 L C -0.820 176.188 176.870 0.229 0.000 1.029 111 L CA -0.693 54.168 54.840 0.034 0.000 0.897 111 L CB 1.523 43.371 42.059 -0.352 0.000 1.256 111 L HN 0.242 nan 8.230 nan 0.000 0.444 112 V N 2.382 122.434 119.914 0.229 0.000 2.407 112 V HA 0.207 4.327 4.120 0.000 0.000 0.278 112 V C 0.176 176.353 176.094 0.137 0.000 1.037 112 V CA -0.580 61.825 62.300 0.175 0.000 0.900 112 V CB 1.674 33.548 31.823 0.085 0.000 0.983 112 V HN 0.708 nan 8.190 nan 0.000 0.459 113 Q N 7.926 127.710 119.800 -0.027 0.000 2.465 113 Q HA 0.373 4.713 4.340 0.000 0.000 0.237 113 Q C -2.338 173.580 176.000 -0.137 0.000 1.051 113 Q CA -1.613 54.000 55.803 -0.317 0.000 0.874 113 Q CB 1.606 29.939 28.738 -0.676 0.000 1.207 113 Q HN 0.342 nan 8.270 nan 0.000 0.508 114 P HA -0.307 nan 4.420 nan 0.000 0.214 114 P C 1.005 178.285 177.300 -0.035 0.000 1.172 114 P CA 2.526 65.609 63.100 -0.029 0.000 0.925 114 P CB -0.022 31.680 31.700 0.002 0.000 0.793 115 S N -1.515 114.169 115.700 -0.025 0.000 2.420 115 S HA -0.173 4.297 4.470 0.000 0.000 0.237 115 S C 1.707 176.281 174.600 -0.043 0.000 1.023 115 S CA 2.030 60.218 58.200 -0.020 0.000 0.991 115 S CB -1.950 61.257 63.200 0.012 0.000 0.792 115 S HN 0.371 nan 8.310 nan 0.000 0.488 116 T N -3.332 111.181 114.554 -0.069 0.000 3.040 116 T HA 0.503 4.853 4.350 0.000 0.000 0.250 116 T C 1.391 176.036 174.700 -0.092 0.000 1.058 116 T CA 0.382 62.430 62.100 -0.087 0.000 0.988 116 T CB -0.228 68.573 68.868 -0.111 0.000 0.993 116 T HN 1.227 nan 8.240 nan 0.000 0.519 117 G N 1.084 109.840 108.800 -0.072 0.000 2.295 117 G HA2 -0.196 3.764 3.960 0.000 0.000 0.287 117 G HA3 -0.196 3.764 3.960 0.000 0.000 0.287 117 G C -0.001 174.858 174.900 -0.068 0.000 1.055 117 G CA 0.453 45.518 45.100 -0.059 0.000 0.922 117 G HN 0.866 nan 8.290 nan 0.000 0.503 118 T N -0.907 113.606 114.554 -0.069 0.000 2.887 118 T HA 0.824 5.174 4.350 0.000 0.000 0.288 118 T C -0.018 174.689 174.700 0.012 0.000 1.021 118 T CA 0.540 62.603 62.100 -0.062 0.000 1.000 118 T CB 1.527 70.321 68.868 -0.123 0.000 1.034 118 T HN 1.626 nan 8.240 nan 0.000 0.467 119 A N 4.249 127.104 122.820 0.060 0.000 2.355 119 A HA 0.745 5.065 4.320 0.000 0.000 0.317 119 A C -0.395 177.268 177.584 0.132 0.000 1.094 119 A CA -0.711 51.396 52.037 0.117 0.000 0.764 119 A CB 0.757 19.834 19.000 0.128 0.000 1.230 119 A HN 0.882 nan 8.150 nan 0.000 0.448 120 L N 1.847 123.154 121.223 0.142 0.000 2.483 120 L HA 0.265 4.605 4.340 0.000 0.000 0.276 120 L C -0.377 176.673 176.870 0.300 0.000 1.213 120 L CA -0.042 54.869 54.840 0.119 0.000 0.843 120 L CB 0.782 42.821 42.059 -0.034 0.000 1.107 120 L HN 0.438 nan 8.230 nan 0.000 0.487 121 V N 2.104 122.164 119.914 0.244 0.000 2.604 121 V HA 0.397 4.517 4.120 0.000 0.000 0.305 121 V C -0.208 176.091 176.094 0.341 0.000 1.043 121 V CA -0.428 62.031 62.300 0.265 0.000 0.888 121 V CB 1.908 33.851 31.823 0.199 0.000 0.995 121 V HN 0.754 nan 8.190 nan 0.000 0.429 122 S N 5.428 121.244 115.700 0.193 0.000 2.721 122 S HA 0.661 5.132 4.470 0.000 0.000 0.264 122 S C -0.639 174.005 174.600 0.073 0.000 1.161 122 S CA -0.805 57.487 58.200 0.152 0.000 1.113 122 S CB 0.276 63.407 63.200 -0.115 0.000 1.079 122 S HN 0.922 nan 8.310 nan 0.000 0.479 123 R N 1.272 121.859 120.500 0.144 0.000 2.799 123 R HA 0.655 4.995 4.340 0.000 0.000 0.270 123 R C -0.159 176.210 176.300 0.113 0.000 1.010 123 R CA -0.755 55.429 56.100 0.141 0.000 0.916 123 R CB 0.735 31.138 30.300 0.171 0.000 1.228 123 R HN 0.401 nan 8.270 nan 0.000 0.469 124 T N -3.247 111.336 114.554 0.048 0.000 3.043 124 T HA 0.060 4.410 4.350 0.000 0.000 0.272 124 T C 0.982 175.685 174.700 0.006 0.000 0.990 124 T CA 0.420 62.410 62.100 -0.183 0.000 0.897 124 T CB -0.435 68.277 68.868 -0.260 0.000 1.111 124 T HN 0.889 nan 8.240 nan 0.000 0.529 125 H N 0.346 119.441 119.070 0.042 0.000 2.563 125 H HA 0.607 5.163 4.556 0.000 0.000 0.264 125 H C 0.576 175.954 175.328 0.084 0.000 0.957 125 H CA -0.382 55.691 56.048 0.041 0.000 1.173 125 H CB 0.342 30.099 29.762 -0.007 0.000 1.420 125 H HN 0.306 nan 8.280 nan 0.000 0.551 126 L N 1.055 122.030 121.223 -0.414 0.000 2.506 126 L HA 0.404 4.745 4.340 0.000 0.000 0.257 126 L C -1.654 175.039 176.870 -0.295 0.000 0.964 126 L CA -0.613 54.009 54.840 -0.364 0.000 0.836 126 L CB 2.435 44.131 42.059 -0.605 0.000 1.384 126 L HN 0.345 nan 8.230 nan 0.000 0.410 127 Q N 3.277 122.832 119.800 -0.409 0.000 2.222 127 Q HA 0.534 4.874 4.340 0.000 0.000 0.252 127 Q C -2.232 173.413 176.000 -0.592 0.000 0.926 127 Q CA -1.643 53.766 55.803 -0.657 0.000 0.899 127 Q CB 1.536 29.850 28.738 -0.706 0.000 1.250 127 Q HN 0.451 nan 8.270 nan 0.000 0.441 128 P HA 0.006 nan 4.420 nan 0.000 0.275 128 P C -0.542 176.523 177.300 -0.392 0.000 1.228 128 P CA 0.160 62.827 63.100 -0.722 0.000 0.786 128 P CB 0.410 31.552 31.700 -0.932 0.000 0.927 129 Y N 0.359 120.614 120.300 -0.075 0.000 2.200 129 Y HA -0.059 4.491 4.550 0.000 0.000 0.290 129 Y C 1.159 177.157 175.900 0.164 0.000 1.137 129 Y CA 0.319 58.428 58.100 0.015 0.000 1.163 129 Y CB -0.112 38.369 38.460 0.035 0.000 0.988 129 Y HN 0.245 nan 8.280 nan 0.000 0.518 130 F N 1.294 121.351 119.950 0.178 0.000 2.361 130 F HA 0.292 4.819 4.527 0.000 0.000 0.364 130 F C -0.459 175.563 175.800 0.369 0.000 1.117 130 F CA -1.527 56.592 58.000 0.198 0.000 1.071 130 F CB 0.271 39.320 39.000 0.082 0.000 1.188 130 F HN 0.053 nan 8.300 nan 0.000 0.464 131 W N 5.464 126.511 121.300 -0.421 0.000 3.265 131 W HA 0.284 4.944 4.660 0.000 0.000 0.413 131 W C -1.371 174.990 176.519 -0.262 0.000 1.047 131 W CA -0.771 56.370 57.345 -0.341 0.000 1.210 131 W CB 1.706 31.096 29.460 -0.118 0.000 1.476 131 W HN 0.478 nan 8.180 nan 0.000 0.624 132 N N 0.434 119.020 118.700 -0.190 0.000 2.774 132 N HA 0.479 5.219 4.740 0.000 0.000 0.264 132 N C -1.874 173.706 175.510 0.116 0.000 1.415 132 N CA -0.355 52.644 53.050 -0.085 0.000 0.815 132 N CB 2.156 40.519 38.487 -0.206 0.000 1.514 132 N HN 0.410 nan 8.380 nan 0.000 0.523 133 H N -2.391 116.684 119.070 0.007 0.000 3.037 133 H HA 0.549 5.105 4.556 0.000 0.000 0.355 133 H C -2.883 172.464 175.328 0.031 0.000 1.263 133 H CA -1.614 54.471 56.048 0.063 0.000 1.129 133 H CB 2.337 32.187 29.762 0.147 0.000 1.861 133 H HN 0.466 nan 8.280 nan 0.000 0.546 134 P HA -0.047 nan 4.420 nan 0.000 0.261 134 P C 0.539 177.819 177.300 -0.033 0.000 1.203 134 P CA 0.324 63.298 63.100 -0.210 0.000 0.767 134 P CB 0.642 32.175 31.700 -0.278 0.000 0.785 135 Q N 3.680 123.482 119.800 0.003 0.000 2.268 135 Q HA -0.238 4.102 4.340 0.000 0.000 0.210 135 Q C 1.174 177.208 176.000 0.058 0.000 0.988 135 Q CA 2.769 58.601 55.803 0.049 0.000 0.883 135 Q CB -0.548 28.202 28.738 0.021 0.000 0.911 135 Q HN 0.522 nan 8.270 nan 0.000 0.430 136 T N -2.343 112.230 114.554 0.032 0.000 2.951 136 T HA 0.001 4.351 4.350 0.000 0.000 0.268 136 T C 0.756 175.488 174.700 0.053 0.000 1.073 136 T CA 0.497 62.615 62.100 0.030 0.000 1.134 136 T CB 0.034 68.907 68.868 0.008 0.000 0.884 136 T HN 0.190 nan 8.240 nan 0.000 0.479 137 E N 1.625 121.895 120.200 0.117 0.000 2.046 137 E HA 0.396 4.746 4.350 0.000 0.000 0.279 137 E C -1.169 175.544 176.600 0.188 0.000 0.989 137 E CA -0.367 56.126 56.400 0.154 0.000 0.798 137 E CB 1.419 31.335 29.700 0.359 0.000 1.086 137 E HN 0.191 nan 8.360 nan 0.000 0.399 138 V N 5.532 125.443 119.914 -0.005 0.000 2.406 138 V HA 0.318 4.438 4.120 0.000 0.000 0.272 138 V C -0.252 175.760 176.094 -0.137 0.000 1.043 138 V CA -0.152 62.169 62.300 0.035 0.000 0.915 138 V CB 0.034 31.891 31.823 0.057 0.000 0.988 138 V HN 0.475 nan 8.190 nan 0.000 0.466 139 F N 1.513 121.538 119.950 0.125 0.000 2.561 139 F HA 0.438 4.965 4.527 0.000 0.000 0.321 139 F C 1.227 177.127 175.800 0.168 0.000 1.065 139 F CA -0.755 57.301 58.000 0.094 0.000 0.934 139 F CB 1.762 40.774 39.000 0.020 0.000 1.215 139 F HN 0.384 nan 8.300 nan 0.000 0.471 140 D N 0.497 121.094 120.400 0.328 0.000 2.221 140 D HA -0.156 4.484 4.640 0.000 0.000 0.204 140 D C 1.341 177.840 176.300 0.333 0.000 0.982 140 D CA 1.418 55.562 54.000 0.240 0.000 0.857 140 D CB -0.278 40.646 40.800 0.207 0.000 0.934 140 D HN 0.561 nan 8.370 nan 0.000 0.475 141 D N -0.296 120.273 120.400 0.282 0.000 2.338 141 D HA -0.090 4.550 4.640 0.000 0.000 0.239 141 D C 1.141 177.514 176.300 0.121 0.000 1.095 141 D CA 0.290 54.399 54.000 0.181 0.000 0.888 141 D CB -0.489 40.407 40.800 0.160 0.000 0.899 141 D HN 0.180 nan 8.370 nan 0.000 0.525 142 Q N -1.170 118.755 119.800 0.208 0.000 2.282 142 Q HA 0.126 4.466 4.340 0.000 0.000 0.206 142 Q C -0.583 175.425 176.000 0.015 0.000 0.878 142 Q CA -0.148 55.744 55.803 0.149 0.000 0.944 142 Q CB 0.372 29.192 28.738 0.137 0.000 1.100 142 Q HN 0.327 nan 8.270 nan 0.000 0.509 143 Y N -0.504 119.763 120.300 -0.055 0.000 2.334 143 Y HA 0.378 4.928 4.550 0.000 0.000 0.328 143 Y C -0.298 175.451 175.900 -0.251 0.000 1.130 143 Y CA -0.642 57.429 58.100 -0.049 0.000 1.163 143 Y CB 0.727 39.116 38.460 -0.119 0.000 1.207 143 Y HN -0.122 nan 8.280 nan 0.000 0.471 144 F N -0.059 119.767 119.950 -0.205 0.000 2.603 144 F HA 0.664 5.191 4.527 0.000 0.000 0.317 144 F C 0.109 175.128 175.800 -1.301 0.000 1.066 144 F CA -0.947 56.743 58.000 -0.517 0.000 0.941 144 F CB 2.285 40.915 39.000 -0.617 0.000 1.291 144 F HN 0.247 nan 8.300 nan 0.000 0.472 145 T N 0.717 114.692 114.554 -0.965 0.000 2.896 145 T HA 0.601 4.951 4.350 0.000 0.000 0.297 145 T C -1.311 173.005 174.700 -0.640 0.000 1.108 145 T CA -0.573 60.836 62.100 -1.152 0.000 1.004 145 T CB 0.633 68.600 68.868 -1.501 0.000 1.159 145 T HN 0.299 nan 8.240 nan 0.000 0.499 146 F N 2.686 122.424 119.950 -0.354 0.000 2.427 146 F HA 0.483 5.010 4.527 0.000 0.000 0.352 146 F C 0.593 176.089 175.800 -0.508 0.000 1.100 146 F CA -0.647 57.019 58.000 -0.557 0.000 1.191 146 F CB 0.850 39.221 39.000 -1.050 0.000 1.128 146 F HN 0.155 nan 8.300 nan 0.000 0.533 147 L N 6.009 127.150 121.223 -0.137 0.000 2.502 147 L HA 0.373 4.713 4.340 0.000 0.000 0.247 147 L C -0.709 176.193 176.870 0.054 0.000 1.180 147 L CA -0.523 54.294 54.840 -0.038 0.000 0.956 147 L CB -0.107 41.954 42.059 0.003 0.000 1.282 147 L HN 0.511 nan 8.230 nan 0.000 0.470 148 F N 1.508 121.623 119.950 0.274 0.000 2.628 148 F HA -0.080 4.447 4.527 0.000 0.000 0.346 148 F C 1.440 177.432 175.800 0.320 0.000 1.188 148 F CA -0.021 58.187 58.000 0.346 0.000 1.376 148 F CB 0.476 39.707 39.000 0.385 0.000 1.104 148 F HN 0.470 nan 8.300 nan 0.000 0.616 149 E N 0.583 121.151 120.200 0.614 0.000 2.408 149 E HA -0.009 4.341 4.350 0.000 0.000 0.259 149 E C -0.804 176.018 176.600 0.369 0.000 1.110 149 E CA -0.918 55.795 56.400 0.521 0.000 0.929 149 E CB 0.451 30.453 29.700 0.503 0.000 0.971 149 E HN 0.426 nan 8.360 nan 0.000 0.438 150 D N 1.384 121.951 120.400 0.280 0.000 2.434 150 D HA 0.046 4.686 4.640 0.000 0.000 0.252 150 D C -1.073 175.307 176.300 0.133 0.000 1.185 150 D CA 0.157 54.272 54.000 0.192 0.000 0.886 150 D CB 0.371 41.258 40.800 0.146 0.000 1.148 150 D HN 0.319 nan 8.370 nan 0.000 0.483 151 M N 2.442 122.105 119.600 0.105 0.000 2.436 151 M HA 0.254 4.734 4.480 0.000 0.000 0.331 151 M C -0.466 175.832 176.300 -0.003 0.000 1.135 151 M CA -0.639 54.662 55.300 0.002 0.000 0.987 151 M CB 1.900 34.429 32.600 -0.119 0.000 1.687 151 M HN 0.277 nan 8.290 nan 0.000 0.445 152 S N 4.694 120.378 115.700 -0.025 0.000 2.480 152 S HA 0.612 5.082 4.470 0.000 0.000 0.286 152 S C -0.407 174.167 174.600 -0.043 0.000 1.180 152 S CA -0.777 57.418 58.200 -0.009 0.000 1.075 152 S CB 0.215 63.418 63.200 0.006 0.000 0.996 152 S HN 0.666 nan 8.310 nan 0.000 0.487 153 I N 4.563 125.110 120.570 -0.039 0.000 2.347 153 I HA 0.153 4.323 4.170 0.000 0.000 0.294 153 I C 0.376 176.487 176.117 -0.010 0.000 1.090 153 I CA -0.339 60.911 61.300 -0.084 0.000 1.314 153 I CB 0.584 38.464 38.000 -0.201 0.000 1.423 153 I HN 0.755 nan 8.210 nan 0.000 0.503 154 D N 5.315 125.717 120.400 0.003 0.000 2.271 154 D HA 0.030 4.670 4.640 0.000 0.000 0.206 154 D C 0.684 177.006 176.300 0.037 0.000 0.967 154 D CA 1.005 55.019 54.000 0.023 0.000 0.867 154 D CB 0.621 41.429 40.800 0.014 0.000 0.960 154 D HN 0.451 nan 8.370 nan 0.000 0.509 155 K N 0.023 120.465 120.400 0.070 0.000 2.578 155 K HA 0.318 4.638 4.320 0.000 0.000 0.269 155 K C -2.078 174.614 176.600 0.154 0.000 0.941 155 K CA -0.578 55.755 56.287 0.077 0.000 0.847 155 K CB 2.074 34.555 32.500 -0.032 0.000 1.397 155 K HN -0.277 nan 8.250 nan 0.000 0.422 156 I N 3.073 123.704 120.570 0.101 0.000 2.447 156 I HA 0.306 4.476 4.170 0.000 0.000 0.287 156 I C -0.877 175.249 176.117 0.014 0.000 1.023 156 I CA -0.428 60.904 61.300 0.053 0.000 1.083 156 I CB 1.766 39.713 38.000 -0.089 0.000 1.245 156 I HN 0.665 nan 8.210 nan 0.000 0.434 157 E N 6.292 126.549 120.200 0.096 0.000 2.182 157 E HA 0.344 4.694 4.350 0.000 0.000 0.258 157 E C -1.350 175.306 176.600 0.093 0.000 0.879 157 E CA -0.610 55.856 56.400 0.110 0.000 0.754 157 E CB 1.732 31.546 29.700 0.189 0.000 1.162 157 E HN 0.319 nan 8.360 nan 0.000 0.419 158 Y N 1.070 121.479 120.300 0.180 0.000 2.336 158 Y HA 0.027 4.577 4.550 0.000 0.000 0.331 158 Y C 0.964 176.935 175.900 0.119 0.000 1.211 158 Y CA -0.279 57.921 58.100 0.167 0.000 1.346 158 Y CB 0.580 39.075 38.460 0.058 0.000 1.271 158 Y HN 0.444 nan 8.280 nan 0.000 0.538 159 D N 2.986 123.544 120.400 0.263 0.000 2.639 159 D HA 0.137 4.777 4.640 0.000 0.000 0.233 159 D C 0.630 176.995 176.300 0.109 0.000 1.161 159 D CA 0.119 54.207 54.000 0.148 0.000 1.003 159 D CB -0.264 40.593 40.800 0.096 0.000 1.034 159 D HN 0.597 nan 8.370 nan 0.000 0.514 160 L N 1.741 123.039 121.223 0.125 0.000 2.051 160 L HA -0.282 4.058 4.340 0.000 0.000 0.214 160 L C 2.540 179.460 176.870 0.083 0.000 1.076 160 L CA 1.704 56.599 54.840 0.092 0.000 0.758 160 L CB -0.694 41.441 42.059 0.127 0.000 0.890 160 L HN 0.419 nan 8.230 nan 0.000 0.433 161 K N -0.603 119.847 120.400 0.084 0.000 2.218 161 K HA -0.194 4.126 4.320 0.000 0.000 0.205 161 K C 0.664 177.299 176.600 0.057 0.000 1.046 161 K CA 1.848 58.185 56.287 0.084 0.000 0.933 161 K CB -0.241 32.297 32.500 0.064 0.000 0.728 161 K HN 0.298 nan 8.250 nan 0.000 0.454 162 D N 1.490 121.893 120.400 0.005 0.000 2.427 162 D HA 0.116 4.756 4.640 0.000 0.000 0.224 162 D C 0.414 176.617 176.300 -0.161 0.000 1.157 162 D CA 0.105 54.082 54.000 -0.038 0.000 0.828 162 D CB 0.422 41.210 40.800 -0.020 0.000 0.974 162 D HN 0.401 nan 8.370 nan 0.000 0.498 163 G N 0.757 109.341 108.800 -0.359 0.000 2.664 163 G HA2 0.233 4.193 3.960 0.000 0.000 0.242 163 G HA3 0.233 4.193 3.960 0.000 0.000 0.242 163 G C 0.062 174.591 174.900 -0.619 0.000 1.225 163 G CA -0.304 44.137 45.100 -1.097 0.000 0.849 163 G HN 0.154 nan 8.290 nan 0.000 0.581 164 R N 0.195 120.375 120.500 -0.534 0.000 2.536 164 R HA 0.261 4.601 4.340 0.000 0.000 0.269 164 R C -0.914 175.407 176.300 0.036 0.000 1.113 164 R CA -0.818 55.242 56.100 -0.066 0.000 0.948 164 R CB 1.231 31.484 30.300 -0.079 0.000 1.237 164 R HN 0.371 nan 8.270 nan 0.000 0.441 165 I N 7.125 127.696 120.570 0.002 0.000 2.312 165 I HA 0.104 4.274 4.170 0.000 0.000 0.291 165 I C 1.115 177.211 176.117 -0.034 0.000 1.031 165 I CA -0.078 61.157 61.300 -0.108 0.000 1.293 165 I CB 1.266 39.079 38.000 -0.311 0.000 1.403 165 I HN 0.748 nan 8.210 nan 0.000 0.484 166 L N 4.515 125.741 121.223 0.006 0.000 2.416 166 L HA 0.064 4.404 4.340 0.000 0.000 0.216 166 L C 0.849 177.740 176.870 0.035 0.000 1.098 166 L CA 0.478 55.326 54.840 0.013 0.000 0.840 166 L CB -0.083 41.979 42.059 0.005 0.000 0.981 166 L HN 0.789 nan 8.230 nan 0.000 0.462 167 S N -1.916 113.833 115.700 0.081 0.000 2.588 167 S HA 0.611 5.082 4.470 0.000 0.000 0.269 167 S C -0.756 173.956 174.600 0.187 0.000 1.157 167 S CA -0.622 57.635 58.200 0.095 0.000 0.824 167 S CB 2.428 65.669 63.200 0.069 0.000 1.126 167 S HN -0.075 nan 8.310 nan 0.000 0.464 168 S N 0.482 116.263 115.700 0.135 0.000 2.605 168 S HA 0.677 5.147 4.470 0.000 0.000 0.279 168 S C -1.661 172.953 174.600 0.023 0.000 1.166 168 S CA -0.320 57.972 58.200 0.153 0.000 0.975 168 S CB 1.189 64.549 63.200 0.267 0.000 1.111 168 S HN 1.024 nan 8.310 nan 0.000 0.465 169 T N 6.274 120.788 114.554 -0.067 0.000 2.993 169 T HA 0.574 4.924 4.350 0.000 0.000 0.312 169 T C -3.067 171.541 174.700 -0.154 0.000 1.115 169 T CA -0.990 61.060 62.100 -0.083 0.000 1.027 169 T CB 2.101 70.930 68.868 -0.065 0.000 1.116 169 T HN 0.499 nan 8.240 nan 0.000 0.464 170 P HA 0.225 nan 4.420 nan 0.000 0.275 170 P C -0.948 176.260 177.300 -0.153 0.000 1.227 170 P CA -0.388 62.613 63.100 -0.166 0.000 0.781 170 P CB 0.734 32.361 31.700 -0.120 0.000 0.906 171 N N 0.946 119.536 118.700 -0.184 0.000 2.399 171 N HA 0.235 4.975 4.740 0.000 0.000 0.284 171 N C -1.048 174.373 175.510 -0.147 0.000 1.025 171 N CA -0.820 52.140 53.050 -0.149 0.000 0.885 171 N CB 2.354 40.749 38.487 -0.155 0.000 1.339 171 N HN 0.181 nan 8.380 nan 0.000 0.487 172 V N 5.396 125.246 119.914 -0.107 0.000 2.405 172 V HA 0.148 4.268 4.120 0.000 0.000 0.264 172 V C 1.015 177.063 176.094 -0.077 0.000 1.048 172 V CA 0.086 62.330 62.300 -0.094 0.000 0.966 172 V CB 0.040 31.824 31.823 -0.066 0.000 1.015 172 V HN 0.692 nan 8.190 nan 0.000 0.477 173 L N 6.161 127.331 121.223 -0.089 0.000 2.044 173 L HA 0.289 4.629 4.340 0.000 0.000 0.205 173 L C 1.042 177.907 176.870 -0.009 0.000 1.075 173 L CA 1.355 56.162 54.840 -0.054 0.000 0.747 173 L CB -0.240 41.773 42.059 -0.075 0.000 0.903 173 L HN 0.781 nan 8.230 nan 0.000 0.435 174 A N -1.553 121.269 122.820 0.002 0.000 2.456 174 A HA 0.518 4.838 4.320 0.000 0.000 0.288 174 A C -0.041 177.555 177.584 0.021 0.000 1.042 174 A CA -0.519 51.533 52.037 0.025 0.000 0.738 174 A CB 1.065 20.099 19.000 0.057 0.000 1.266 174 A HN 0.022 nan 8.150 nan 0.000 0.407 175 T N 0.802 115.363 114.554 0.012 0.000 3.246 175 T HA 0.038 4.388 4.350 0.000 0.000 0.231 175 T C 1.697 176.411 174.700 0.023 0.000 0.986 175 T CA 1.050 63.153 62.100 0.005 0.000 1.340 175 T CB -0.667 68.199 68.868 -0.002 0.000 1.063 175 T HN 0.744 nan 8.240 nan 0.000 0.427 176 Q N 0.993 120.812 119.800 0.031 0.000 2.251 176 Q HA -0.250 4.090 4.340 0.000 0.000 0.297 176 Q C 0.493 176.544 176.000 0.085 0.000 1.058 176 Q CA 2.038 57.871 55.803 0.050 0.000 0.937 176 Q CB -1.718 27.049 28.738 0.049 0.000 0.956 176 Q HN 0.531 nan 8.270 nan 0.000 0.510 177 T N 1.862 116.486 114.554 0.117 0.000 2.517 177 T HA 0.009 4.359 4.350 0.000 0.000 0.443 177 T C -0.505 174.407 174.700 0.353 0.000 0.778 177 T CA 0.767 63.006 62.100 0.232 0.000 3.821 177 T CB -1.833 67.167 68.868 0.220 0.000 0.710 177 T HN 0.302 nan 8.240 nan 0.000 0.239 178 L N -0.976 120.430 121.223 0.304 0.000 2.406 178 L HA 0.728 5.068 4.340 0.000 0.000 0.270 178 L C -0.356 176.660 176.870 0.243 0.000 0.982 178 L CA -1.098 53.942 54.840 0.333 0.000 0.843 178 L CB 1.667 43.820 42.059 0.156 0.000 1.225 178 L HN 0.311 nan 8.230 nan 0.000 0.412 179 E N 2.370 122.717 120.200 0.246 0.000 2.227 179 E HA 0.635 4.985 4.350 0.000 0.000 0.268 179 E C -1.358 175.271 176.600 0.049 0.000 0.907 179 E CA -0.855 55.577 56.400 0.053 0.000 0.786 179 E CB 2.058 31.689 29.700 -0.115 0.000 1.191 179 E HN 0.843 nan 8.360 nan 0.000 0.411 180 N N -0.041 118.672 118.700 0.022 0.000 3.002 180 N HA 0.586 5.326 4.740 0.000 0.000 0.331 180 N C -0.586 174.924 175.510 -0.000 0.000 1.384 180 N CA -0.790 52.274 53.050 0.022 0.000 0.780 180 N CB 2.034 40.539 38.487 0.029 0.000 1.492 180 N HN 0.558 nan 8.380 nan 0.000 0.608 181 T N -4.053 110.504 114.554 0.004 0.000 5.267 181 T HA 0.124 4.474 4.350 0.000 0.000 0.329 181 T C 0.197 174.898 174.700 0.003 0.000 0.890 181 T CA 0.145 62.243 62.100 -0.003 0.000 0.492 181 T CB -1.387 67.474 68.868 -0.012 0.000 0.603 181 T HN 0.824 nan 8.240 nan 0.000 0.299 182 S N 0.783 116.488 115.700 0.008 0.000 4.151 182 S HA -0.232 4.238 4.470 0.000 0.000 0.617 182 S C 0.434 175.041 174.600 0.011 0.000 1.878 182 S CA 1.534 59.740 58.200 0.009 0.000 4.245 182 S CB -1.413 61.791 63.200 0.006 0.000 0.205 182 S HN 1.237 nan 8.310 nan 0.000 0.468 183 S N 0.364 116.069 115.700 0.008 0.000 2.810 183 S HA 0.750 5.220 4.470 0.000 0.000 0.315 183 S C 0.133 174.736 174.600 0.006 0.000 1.138 183 S CA 0.092 58.297 58.200 0.009 0.000 0.889 183 S CB 1.496 64.701 63.200 0.008 0.000 1.236 183 S HN 0.742 nan 8.310 nan 0.000 0.548 184 Q N -0.264 119.540 119.800 0.007 0.000 1.945 184 Q HA -0.260 4.080 4.340 0.000 0.000 0.247 184 Q C 0.907 176.909 176.000 0.003 0.000 2.684 184 Q CA 2.309 58.115 55.803 0.005 0.000 0.607 184 Q CB -2.503 26.237 28.738 0.002 0.000 1.195 184 Q HN 1.029 nan 8.270 nan 0.000 0.526 185 T N -0.399 114.155 114.554 -0.000 0.000 3.416 185 T HA -0.290 4.060 4.350 0.000 0.000 0.283 185 T C 1.111 175.809 174.700 -0.004 0.000 1.423 185 T CA 3.063 65.160 62.100 -0.005 0.000 1.042 185 T CB -0.857 68.008 68.868 -0.006 0.000 0.908 185 T HN 0.684 nan 8.240 nan 0.000 0.402 186 Q N -0.975 118.821 119.800 -0.006 0.000 1.830 186 Q HA 0.139 4.480 4.340 0.000 0.000 0.149 186 Q C -1.385 174.611 176.000 -0.006 0.000 0.679 186 Q CA 0.509 56.310 55.803 -0.003 0.000 0.791 186 Q CB 0.602 29.337 28.738 -0.005 0.000 1.115 186 Q HN 0.539 nan 8.270 nan 0.000 0.327 187 E N 0.437 120.625 120.200 -0.021 0.000 2.248 187 E HA 0.558 4.908 4.350 0.000 0.000 0.267 187 E C -0.851 175.706 176.600 -0.072 0.000 0.877 187 E CA -0.373 56.007 56.400 -0.034 0.000 0.759 187 E CB 1.779 31.456 29.700 -0.037 0.000 1.182 187 E HN 0.200 nan 8.360 nan 0.000 0.418 188 M N 1.692 121.236 119.600 -0.093 0.000 2.106 188 M HA 0.204 4.684 4.480 0.000 0.000 0.241 188 M C -0.455 175.648 176.300 -0.328 0.000 0.946 188 M CA -0.519 54.645 55.300 -0.226 0.000 1.024 188 M CB 1.148 33.652 32.600 -0.161 0.000 2.191 188 M HN 0.245 nan 8.290 nan 0.000 0.429 189 S N 2.254 117.731 115.700 -0.372 0.000 2.525 189 S HA 0.898 5.368 4.470 0.000 0.000 0.290 189 S C -1.021 173.240 174.600 -0.566 0.000 1.152 189 S CA -0.243 57.768 58.200 -0.315 0.000 1.072 189 S CB 0.856 63.955 63.200 -0.169 0.000 1.027 189 S HN 0.365 nan 8.310 nan 0.000 0.500 190 F N 2.601 122.337 119.950 -0.357 0.000 2.523 190 F HA 0.566 5.094 4.527 0.000 0.000 0.329 190 F C 0.614 176.067 175.800 -0.579 0.000 1.061 190 F CA -1.018 56.699 58.000 -0.472 0.000 0.967 190 F CB 1.391 40.031 39.000 -0.599 0.000 1.218 190 F HN 0.419 nan 8.300 nan 0.000 0.480 191 N N 2.073 120.669 118.700 -0.174 0.000 2.296 191 N HA 0.411 5.151 4.740 0.000 0.000 0.294 191 N C -1.812 173.649 175.510 -0.082 0.000 1.033 191 N CA -0.441 52.514 53.050 -0.158 0.000 0.839 191 N CB 2.776 41.212 38.487 -0.087 0.000 1.395 191 N HN 0.474 nan 8.380 nan 0.000 0.479 192 L N 1.470 122.663 121.223 -0.051 0.000 2.349 192 L HA 0.490 4.830 4.340 0.000 0.000 0.278 192 L C -0.742 176.182 176.870 0.088 0.000 0.996 192 L CA -0.202 54.672 54.840 0.058 0.000 0.825 192 L CB 1.576 43.731 42.059 0.160 0.000 1.243 192 L HN 0.520 nan 8.230 nan 0.000 0.412 193 S N 4.733 120.486 115.700 0.088 0.000 2.461 193 S HA 0.470 4.941 4.470 0.000 0.000 0.216 193 S C -1.204 173.455 174.600 0.097 0.000 1.201 193 S CA -0.532 57.723 58.200 0.092 0.000 1.171 193 S CB 0.593 63.827 63.200 0.056 0.000 1.169 193 S HN 0.680 nan 8.310 nan 0.000 0.456 194 Q N 2.346 122.231 119.800 0.142 0.000 2.337 194 Q HA 0.471 4.811 4.340 0.000 0.000 0.270 194 Q C -0.900 175.197 176.000 0.162 0.000 1.043 194 Q CA -0.438 55.445 55.803 0.134 0.000 0.794 194 Q CB 2.164 30.978 28.738 0.127 0.000 1.281 194 Q HN 0.588 nan 8.270 nan 0.000 0.446 195 T N 2.961 117.577 114.554 0.104 0.000 2.794 195 T HA 0.648 4.998 4.350 0.000 0.000 0.280 195 T C 0.032 174.775 174.700 0.072 0.000 0.987 195 T CA -0.460 61.690 62.100 0.083 0.000 0.993 195 T CB 0.698 69.597 68.868 0.050 0.000 0.939 195 T HN 0.275 nan 8.240 nan 0.000 0.449 196 L N 2.422 123.686 121.223 0.069 0.000 2.346 196 L HA 0.463 4.803 4.340 0.000 0.000 0.276 196 L C 0.356 177.203 176.870 -0.038 0.000 1.006 196 L CA -0.934 53.927 54.840 0.034 0.000 0.817 196 L CB 1.936 44.044 42.059 0.082 0.000 1.272 196 L HN 0.552 nan 8.230 nan 0.000 0.421 197 T N 2.963 117.482 114.554 -0.058 0.000 2.737 197 T HA 0.221 4.571 4.350 0.000 0.000 0.296 197 T C 0.046 174.624 174.700 -0.204 0.000 0.922 197 T CA -0.561 61.472 62.100 -0.111 0.000 1.079 197 T CB 0.498 69.332 68.868 -0.056 0.000 0.892 197 T HN 0.351 nan 8.240 nan 0.000 0.514 198 Q N 1.752 121.274 119.800 -0.464 0.000 2.169 198 Q HA 0.560 4.901 4.340 0.000 0.000 0.234 198 Q C 0.162 175.889 176.000 -0.455 0.000 0.980 198 Q CA -0.503 54.938 55.803 -0.603 0.000 0.941 198 Q CB 1.284 29.302 28.738 -1.200 0.000 1.199 198 Q HN 0.483 nan 8.270 nan 0.000 0.496 199 T N 0.213 114.651 114.554 -0.193 0.000 2.907 199 T HA 0.555 4.906 4.350 0.000 0.000 0.292 199 T C -1.159 173.621 174.700 0.133 0.000 1.043 199 T CA -0.443 61.655 62.100 -0.003 0.000 1.003 199 T CB 1.378 70.212 68.868 -0.058 0.000 1.084 199 T HN 0.480 nan 8.240 nan 0.000 0.483 200 S N 1.396 117.141 115.700 0.075 0.000 2.566 200 S HA 0.705 5.175 4.470 0.000 0.000 0.273 200 S C -1.550 172.889 174.600 -0.269 0.000 1.157 200 S CA -0.441 57.683 58.200 -0.127 0.000 0.938 200 S CB 1.423 64.583 63.200 -0.066 0.000 1.087 200 S HN 0.681 nan 8.310 nan 0.000 0.474 201 T N 4.411 118.574 114.554 -0.650 0.000 3.071 201 T HA 0.462 4.812 4.350 0.000 0.000 0.311 201 T C -1.570 172.818 174.700 -0.520 0.000 1.042 201 T CA -0.311 61.554 62.100 -0.392 0.000 1.028 201 T CB 0.557 69.231 68.868 -0.323 0.000 1.068 201 T HN 0.446 nan 8.240 nan 0.000 0.451 202 F N 2.549 122.367 119.950 -0.220 0.000 2.308 202 F HA 0.633 5.160 4.527 0.000 0.000 0.370 202 F C 0.714 176.221 175.800 -0.488 0.000 1.100 202 F CA -0.769 57.113 58.000 -0.197 0.000 1.108 202 F CB 0.820 39.716 39.000 -0.172 0.000 1.293 202 F HN 0.666 nan 8.300 nan 0.000 0.478 203 A N 3.737 126.505 122.820 -0.086 0.000 2.290 203 A HA 0.387 4.708 4.320 0.000 0.000 0.310 203 A C -1.030 176.564 177.584 0.016 0.000 1.202 203 A CA -0.554 51.413 52.037 -0.116 0.000 0.837 203 A CB 0.140 19.110 19.000 -0.050 0.000 1.139 203 A HN 0.669 nan 8.150 nan 0.000 0.509 204 Y N 2.151 122.470 120.300 0.031 0.000 2.597 204 Y HA 0.236 4.786 4.550 0.000 0.000 0.336 204 Y C 1.053 177.017 175.900 0.108 0.000 1.216 204 Y CA 1.684 59.961 58.100 0.294 0.000 1.463 204 Y CB 0.873 39.570 38.460 0.394 0.000 1.303 204 Y HN 0.686 nan 8.280 nan 0.000 0.576 205 T N 3.904 118.044 114.554 -0.691 0.000 3.125 205 T HA 0.576 4.926 4.350 0.000 0.000 0.252 205 T C -0.385 173.847 174.700 -0.781 0.000 0.981 205 T CA 0.411 62.196 62.100 -0.524 0.000 1.069 205 T CB 0.236 68.894 68.868 -0.350 0.000 1.091 205 T HN 0.752 nan 8.240 nan 0.000 0.460 206 A N -0.488 121.666 122.820 -1.110 0.000 2.511 206 A HA 0.724 5.044 4.320 0.000 0.000 0.293 206 A C 0.180 177.527 177.584 -0.395 0.000 1.098 206 A CA -0.007 51.663 52.037 -0.611 0.000 0.643 206 A CB 0.430 19.294 19.000 -0.227 0.000 1.302 206 A HN 1.199 nan 8.150 nan 0.000 0.446 207 G N -1.004 107.808 108.800 0.020 0.000 2.584 207 G HA2 0.261 4.221 3.960 0.000 0.000 0.229 207 G HA3 0.261 4.221 3.960 0.000 0.000 0.229 207 G C -0.032 174.841 174.900 -0.045 0.000 1.320 207 G CA 0.128 45.279 45.100 0.086 0.000 0.891 207 G HN 2.207 nan 8.290 nan 0.000 0.573 208 F N 2.344 122.034 119.950 -0.433 0.000 2.623 208 F HA 0.400 4.927 4.527 0.000 0.000 0.386 208 F C 1.740 177.211 175.800 -0.548 0.000 1.068 208 F CA 0.849 58.280 58.000 -0.949 0.000 1.265 208 F CB 0.458 39.101 39.000 -0.595 0.000 1.026 208 F HN 0.875 nan 8.300 nan 0.000 0.568 209 T N 6.788 120.388 114.554 -1.590 0.000 2.992 209 T HA 0.412 4.763 4.350 0.000 0.000 0.299 209 T C 0.411 174.435 174.700 -1.127 0.000 1.027 209 T CA -0.653 60.815 62.100 -1.054 0.000 1.001 209 T CB -0.841 67.626 68.868 -0.668 0.000 1.005 209 T HN 0.493 nan 8.240 nan 0.000 0.599 210 I N 2.547 122.630 120.570 -0.812 0.000 2.752 210 I HA 0.251 4.421 4.170 0.000 0.000 0.287 210 I C 1.267 177.191 176.117 -0.322 0.000 1.188 210 I CA -0.453 60.481 61.300 -0.609 0.000 1.427 210 I CB 0.312 37.585 38.000 -1.212 0.000 1.365 210 I HN 0.688 nan 8.210 nan 0.000 0.585 211 A N 6.519 129.288 122.820 -0.086 0.000 2.488 211 A HA 0.296 4.616 4.320 0.000 0.000 0.249 211 A C 0.048 177.760 177.584 0.214 0.000 1.083 211 A CA -0.422 51.661 52.037 0.077 0.000 0.768 211 A CB 0.097 19.173 19.000 0.127 0.000 1.017 211 A HN 0.494 nan 8.150 nan 0.000 0.496 212 V N 2.716 122.791 119.914 0.269 0.000 2.599 212 V HA 0.387 4.507 4.120 0.000 0.000 0.300 212 V C 1.656 177.931 176.094 0.301 0.000 1.034 212 V CA 1.773 64.289 62.300 0.361 0.000 1.115 212 V CB 0.216 32.185 31.823 0.243 0.000 0.934 212 V HN 1.923 nan 8.190 nan 0.000 0.485 213 G N 3.590 112.603 108.800 0.354 0.000 2.195 213 G HA2 -0.249 3.711 3.960 0.000 0.000 0.246 213 G HA3 -0.249 3.711 3.960 0.000 0.000 0.246 213 G C 0.376 175.462 174.900 0.310 0.000 0.984 213 G CA 0.069 45.341 45.100 0.287 0.000 0.633 213 G HN 0.775 nan 8.290 nan 0.000 0.525 214 T N 1.950 116.720 114.554 0.361 0.000 2.866 214 T HA 0.429 4.779 4.350 0.000 0.000 0.293 214 T C 0.765 175.726 174.700 0.434 0.000 1.005 214 T CA 0.813 63.109 62.100 0.328 0.000 1.162 214 T CB 1.116 70.140 68.868 0.260 0.000 0.968 214 T HN 1.425 nan 8.240 nan 0.000 0.530 215 A N 4.371 127.377 122.820 0.311 0.000 2.320 215 A HA 0.709 5.029 4.320 0.000 0.000 0.287 215 A C -0.191 177.584 177.584 0.320 0.000 1.181 215 A CA -0.724 51.465 52.037 0.255 0.000 0.831 215 A CB -0.178 18.897 19.000 0.126 0.000 1.102 215 A HN 0.826 nan 8.150 nan 0.000 0.513 216 F N 0.232 120.238 119.950 0.094 0.000 2.715 216 F HA 0.788 5.315 4.527 0.000 0.000 0.318 216 F C -0.648 175.167 175.800 0.025 0.000 1.141 216 F CA -1.191 56.844 58.000 0.058 0.000 0.950 216 F CB 1.373 40.412 39.000 0.065 0.000 1.374 216 F HN 0.389 nan 8.300 nan 0.000 0.477 217 K N 1.272 121.715 120.400 0.071 0.000 2.281 217 K HA 0.734 5.054 4.320 0.000 0.000 0.242 217 K C 0.050 176.721 176.600 0.119 0.000 0.971 217 K CA -0.543 55.677 56.287 -0.112 0.000 0.834 217 K CB 2.037 34.474 32.500 -0.105 0.000 1.181 217 K HN 1.100 nan 8.250 nan 0.000 0.435 218 A N 0.539 123.367 122.820 0.013 0.000 3.785 218 A HA -0.004 4.316 4.320 0.000 0.000 0.999 218 A C 0.644 178.509 177.584 0.469 0.000 1.991 218 A CA 1.262 53.495 52.037 0.328 0.000 3.204 218 A CB -1.431 17.614 19.000 0.075 0.000 1.654 218 A HN 1.329 nan 8.150 nan 0.000 0.968 219 G N -3.524 105.464 108.800 0.312 0.000 2.884 219 G HA2 0.324 4.284 3.960 0.000 0.000 0.261 219 G HA3 0.324 4.284 3.960 0.000 0.000 0.261 219 G C -0.577 174.437 174.900 0.190 0.000 1.025 219 G CA 0.039 45.288 45.100 0.248 0.000 1.228 219 G HN 1.979 nan 8.290 nan 0.000 0.558 220 V N 4.021 123.865 119.914 -0.117 0.000 2.656 220 V HA 0.643 4.763 4.120 0.000 0.000 0.307 220 V C -1.847 173.785 176.094 -0.770 0.000 1.051 220 V CA -1.785 60.166 62.300 -0.581 0.000 0.893 220 V CB 2.564 34.083 31.823 -0.506 0.000 0.999 220 V HN 0.463 nan 8.190 nan 0.000 0.426 221 P HA 0.288 nan 4.420 nan 0.000 0.267 221 P C -0.845 176.268 177.300 -0.312 0.000 1.201 221 P CA 0.342 62.918 63.100 -0.874 0.000 0.775 221 P CB 0.530 31.602 31.700 -1.047 0.000 0.854 222 I N 1.187 121.727 120.570 -0.049 0.000 2.775 222 I HA 0.262 4.432 4.170 0.000 0.000 0.295 222 I C -1.028 175.131 176.117 0.070 0.000 1.287 222 I CA -0.870 60.489 61.300 0.099 0.000 1.029 222 I CB 1.886 39.922 38.000 0.059 0.000 1.282 222 I HN 0.182 nan 8.210 nan 0.000 0.426 223 F N 5.393 125.238 119.950 -0.175 0.000 2.411 223 F HA 0.614 5.141 4.527 0.000 0.000 0.350 223 F C 0.719 176.348 175.800 -0.285 0.000 1.114 223 F CA -0.082 57.545 58.000 -0.621 0.000 1.135 223 F CB 1.437 39.772 39.000 -1.109 0.000 1.120 223 F HN 0.575 nan 8.300 nan 0.000 0.495 224 A N 4.524 126.775 122.820 -0.949 0.000 2.028 224 A HA 0.137 4.457 4.320 0.000 0.000 0.213 224 A C 0.936 178.136 177.584 -0.640 0.000 1.486 224 A CA 1.501 53.188 52.037 -0.584 0.000 0.597 224 A CB -0.294 18.426 19.000 -0.466 0.000 1.089 224 A HN 0.757 nan 8.150 nan 0.000 0.489 225 E N -2.919 116.824 120.200 -0.761 0.000 2.640 225 E HA 0.105 4.455 4.350 0.000 0.000 0.197 225 E C 0.797 177.159 176.600 -0.396 0.000 0.925 225 E CA 0.805 56.964 56.400 -0.401 0.000 1.604 225 E CB 0.509 30.116 29.700 -0.155 0.000 1.769 225 E HN 0.602 nan 8.360 nan 0.000 0.965 226 T N -2.540 111.688 114.554 -0.543 0.000 3.131 226 T HA 0.379 4.729 4.350 0.000 0.000 0.283 226 T C 0.202 174.739 174.700 -0.271 0.000 0.906 226 T CA -0.336 61.621 62.100 -0.238 0.000 0.882 226 T CB 0.608 69.414 68.868 -0.104 0.000 1.208 226 T HN -0.041 nan 8.240 nan 0.000 0.561 227 E N -0.121 119.728 120.200 -0.586 0.000 2.458 227 E HA 0.643 4.993 4.350 0.000 0.000 0.278 227 E C -1.775 174.498 176.600 -0.546 0.000 1.004 227 E CA -1.019 55.189 56.400 -0.319 0.000 0.823 227 E CB 1.660 31.273 29.700 -0.146 0.000 1.396 227 E HN 0.113 nan 8.360 nan 0.000 0.463 228 F N 1.021 120.906 119.950 -0.108 0.000 2.425 228 F HA 0.508 5.036 4.527 0.000 0.000 0.331 228 F C 0.320 176.055 175.800 -0.109 0.000 1.085 228 F CA -0.286 57.670 58.000 -0.072 0.000 1.028 228 F CB 1.323 40.330 39.000 0.011 0.000 1.177 228 F HN 0.074 nan 8.300 nan 0.000 0.487 229 K N 0.868 121.285 120.400 0.027 0.000 2.495 229 K HA 0.679 5.000 4.320 0.000 0.000 0.268 229 K C -1.765 174.780 176.600 -0.091 0.000 1.008 229 K CA -1.114 55.155 56.287 -0.030 0.000 0.882 229 K CB 2.609 35.074 32.500 -0.059 0.000 1.443 229 K HN 0.207 nan 8.250 nan 0.000 0.447 230 V N 1.476 121.334 119.914 -0.093 0.000 2.383 230 V HA 0.094 4.215 4.120 0.000 0.000 0.275 230 V C -0.426 175.618 176.094 -0.082 0.000 1.036 230 V CA -0.522 61.690 62.300 -0.147 0.000 0.889 230 V CB 1.193 32.976 31.823 -0.067 0.000 0.985 230 V HN 0.657 nan 8.190 nan 0.000 0.459 231 D N 4.906 125.246 120.400 -0.100 0.000 2.422 231 D HA 0.175 4.815 4.640 0.000 0.000 0.227 231 D C 0.946 177.232 176.300 -0.023 0.000 1.190 231 D CA -0.411 53.564 54.000 -0.042 0.000 0.905 231 D CB 0.948 41.735 40.800 -0.021 0.000 1.034 231 D HN 0.328 nan 8.370 nan 0.000 0.507 232 I N 2.641 123.210 120.570 -0.002 0.000 3.176 232 I HA -0.160 4.010 4.170 0.000 0.000 0.275 232 I C 2.197 178.321 176.117 0.011 0.000 1.298 232 I CA 0.441 61.752 61.300 0.017 0.000 1.445 232 I CB -1.416 36.597 38.000 0.021 0.000 1.075 232 I HN 0.328 nan 8.210 nan 0.000 0.482 233 S N 0.918 116.621 115.700 0.004 0.000 2.387 233 S HA -0.025 4.445 4.470 0.000 0.000 0.226 233 S C 1.159 175.754 174.600 -0.009 0.000 1.026 233 S CA -0.007 58.194 58.200 0.001 0.000 0.972 233 S CB -0.929 62.276 63.200 0.007 0.000 0.814 233 S HN 0.165 nan 8.310 nan 0.000 0.477 234 V N 4.868 124.771 119.914 -0.018 0.000 2.442 234 V HA 0.040 4.160 4.120 0.000 0.000 0.272 234 V C 0.944 176.992 176.094 -0.076 0.000 0.989 234 V CA 0.664 62.926 62.300 -0.063 0.000 1.123 234 V CB -0.426 31.295 31.823 -0.171 0.000 1.008 234 V HN 0.641 nan 8.190 nan 0.000 0.469 235 D N 2.664 122.992 120.400 -0.120 0.000 2.358 235 D HA 0.026 4.666 4.640 0.000 0.000 0.224 235 D C 0.350 176.449 176.300 -0.335 0.000 1.123 235 D CA -0.441 53.456 54.000 -0.171 0.000 0.833 235 D CB -0.000 40.737 40.800 -0.105 0.000 0.946 235 D HN 0.514 nan 8.370 nan 0.000 0.505 236 N N 1.001 119.377 118.700 -0.539 0.000 2.371 236 N HA 0.020 4.760 4.740 0.000 0.000 0.243 236 N C -0.123 174.678 175.510 -1.182 0.000 1.287 236 N CA -0.016 52.554 53.050 -0.801 0.000 0.911 236 N CB 0.558 38.475 38.487 -0.950 0.000 1.142 236 N HN 0.168 nan 8.380 nan 0.000 0.451 237 Q N 0.568 119.865 119.800 -0.838 0.000 2.303 237 Q HA 0.250 4.590 4.340 0.000 0.000 0.257 237 Q C -1.258 174.364 176.000 -0.631 0.000 0.941 237 Q CA -0.579 54.815 55.803 -0.683 0.000 0.931 237 Q CB 0.604 29.157 28.738 -0.308 0.000 1.215 237 Q HN 0.518 nan 8.270 nan 0.000 0.437 238 W N 2.498 123.574 121.300 -0.373 0.000 2.436 238 W HA 0.434 5.094 4.660 0.000 0.000 0.347 238 W C 0.130 176.506 176.519 -0.239 0.000 1.136 238 W CA -1.022 56.099 57.345 -0.374 0.000 1.286 238 W CB 0.912 29.918 29.460 -0.757 0.000 1.253 238 W HN 0.444 nan 8.180 nan 0.000 0.617 239 N N 1.860 120.747 118.700 0.311 0.000 2.483 239 N HA 0.032 4.772 4.740 0.000 0.000 0.267 239 N C -0.821 174.985 175.510 0.493 0.000 0.998 239 N CA -0.587 52.676 53.050 0.355 0.000 0.918 239 N CB 1.291 39.935 38.487 0.261 0.000 1.215 239 N HN 0.461 nan 8.380 nan 0.000 0.500 240 W N 2.472 124.071 121.300 0.498 0.000 2.314 240 W HA 0.011 4.671 4.660 0.000 0.000 0.339 240 W C 0.924 177.642 176.519 0.332 0.000 1.293 240 W CA 1.694 59.318 57.345 0.466 0.000 1.288 240 W CB 0.314 29.964 29.460 0.316 0.000 1.186 240 W HN 0.861 nan 8.180 nan 0.000 0.566 241 G N 3.325 111.825 108.800 -0.500 0.000 2.189 241 G HA2 -0.316 3.644 3.960 0.000 0.000 0.267 241 G HA3 -0.316 3.644 3.960 0.000 0.000 0.267 241 G C -0.024 174.862 174.900 -0.023 0.000 0.975 241 G CA 0.672 45.611 45.100 -0.270 0.000 0.644 241 G HN 0.607 nan 8.290 nan 0.000 0.537 242 E N -0.090 120.152 120.200 0.069 0.000 2.277 242 E HA 0.507 4.857 4.350 0.000 0.000 0.266 242 E C -0.383 176.274 176.600 0.094 0.000 0.901 242 E CA -0.859 55.596 56.400 0.092 0.000 0.782 242 E CB 1.755 31.538 29.700 0.139 0.000 1.228 242 E HN 0.317 nan 8.360 nan 0.000 0.424 243 E N 2.065 122.303 120.200 0.064 0.000 2.290 243 E HA 0.084 4.434 4.350 0.000 0.000 0.277 243 E C -0.736 175.944 176.600 0.133 0.000 1.035 243 E CA -0.236 56.197 56.400 0.054 0.000 0.873 243 E CB 0.507 30.215 29.700 0.012 0.000 1.029 243 E HN 0.297 nan 8.360 nan 0.000 0.419 244 N N 2.083 120.905 118.700 0.202 0.000 2.402 244 N HA 0.379 5.119 4.740 0.000 0.000 0.294 244 N C -0.933 174.779 175.510 0.338 0.000 1.203 244 N CA -0.470 52.776 53.050 0.327 0.000 0.838 244 N CB 2.028 40.875 38.487 0.600 0.000 1.306 244 N HN 0.600 nan 8.380 nan 0.000 0.510 245 T N -2.024 112.742 114.554 0.353 0.000 2.916 245 T HA 0.837 5.187 4.350 0.000 0.000 0.292 245 T C -0.730 174.240 174.700 0.450 0.000 1.055 245 T CA -0.746 61.526 62.100 0.288 0.000 1.009 245 T CB 1.131 70.073 68.868 0.125 0.000 1.118 245 T HN 0.444 nan 8.240 nan 0.000 0.497 246 F N -1.493 118.589 119.950 0.219 0.000 2.665 246 F HA 0.733 5.260 4.527 0.000 0.000 0.308 246 F C -0.954 174.930 175.800 0.140 0.000 1.112 246 F CA -1.149 56.968 58.000 0.195 0.000 0.972 246 F CB 0.949 40.140 39.000 0.319 0.000 1.295 246 F HN 0.592 nan 8.300 nan 0.000 0.440 247 S N 2.100 117.923 115.700 0.204 0.000 2.562 247 S HA 0.556 5.026 4.470 0.000 0.000 0.275 247 S C -0.690 173.995 174.600 0.142 0.000 1.281 247 S CA -0.579 57.671 58.200 0.083 0.000 1.045 247 S CB 1.260 64.509 63.200 0.082 0.000 0.962 247 S HN 0.644 nan 8.310 nan 0.000 0.503 248 K N 2.125 122.543 120.400 0.028 0.000 2.463 248 K HA 0.465 4.785 4.320 0.000 0.000 0.255 248 K C -1.143 175.410 176.600 -0.080 0.000 0.942 248 K CA -0.216 56.068 56.287 -0.005 0.000 0.814 248 K CB 1.135 33.615 32.500 -0.033 0.000 1.122 248 K HN 0.531 nan 8.250 nan 0.000 0.425 249 T N 4.409 118.895 114.554 -0.113 0.000 2.797 249 T HA 0.390 4.740 4.350 0.000 0.000 0.279 249 T C -0.996 173.612 174.700 -0.152 0.000 0.991 249 T CA -0.285 61.780 62.100 -0.058 0.000 0.979 249 T CB 0.237 69.109 68.868 0.007 0.000 0.943 249 T HN 0.321 nan 8.240 nan 0.000 0.444 250 Y N 1.704 122.045 120.300 0.067 0.000 2.328 250 Y HA 0.474 5.024 4.550 0.000 0.000 0.337 250 Y C 0.971 176.924 175.900 0.089 0.000 1.008 250 Y CA -0.591 57.557 58.100 0.081 0.000 1.129 250 Y CB 1.413 39.919 38.460 0.076 0.000 1.185 250 Y HN 0.521 nan 8.280 nan 0.000 0.476 251 T N 2.852 117.540 114.554 0.223 0.000 2.841 251 T HA 0.876 5.226 4.350 0.000 0.000 0.283 251 T C -0.939 173.867 174.700 0.178 0.000 1.000 251 T CA -0.823 61.372 62.100 0.158 0.000 0.977 251 T CB 1.488 70.411 68.868 0.090 0.000 0.979 251 T HN 0.725 nan 8.240 nan 0.000 0.446 252 A N 1.968 124.865 122.820 0.128 0.000 2.594 252 A HA 0.763 5.083 4.320 0.000 0.000 0.296 252 A C -0.811 176.729 177.584 -0.074 0.000 1.061 252 A CA -0.827 51.270 52.037 0.101 0.000 0.689 252 A CB 1.602 20.736 19.000 0.223 0.000 1.280 252 A HN 0.641 nan 8.150 nan 0.000 0.406 253 T N 2.170 116.674 114.554 -0.084 0.000 2.937 253 T HA 0.702 5.052 4.350 0.000 0.000 0.297 253 T C -1.190 173.445 174.700 -0.109 0.000 0.991 253 T CA -0.132 61.836 62.100 -0.220 0.000 0.990 253 T CB 0.372 69.178 68.868 -0.103 0.000 0.991 253 T HN 1.152 nan 8.240 nan 0.000 0.440 254 F N 0.070 120.034 119.950 0.022 0.000 2.619 254 F HA 0.864 5.391 4.527 0.000 0.000 0.308 254 F C -0.195 175.693 175.800 0.146 0.000 1.097 254 F CA -1.286 56.738 58.000 0.040 0.000 0.953 254 F CB 1.165 40.144 39.000 -0.036 0.000 1.287 254 F HN 0.474 nan 8.300 nan 0.000 0.446 255 S N 1.267 117.152 115.700 0.310 0.000 2.599 255 S HA 0.943 5.413 4.470 0.000 0.000 0.294 255 S C -0.599 174.147 174.600 0.243 0.000 1.094 255 S CA 0.036 58.368 58.200 0.220 0.000 0.931 255 S CB 1.778 65.016 63.200 0.064 0.000 1.093 255 S HN 1.520 nan 8.310 nan 0.000 0.488 256 V N -1.427 118.612 119.914 0.209 0.000 6.943 256 V HA 0.825 4.945 4.120 0.000 0.000 0.278 256 V C -0.222 175.929 176.094 0.095 0.000 1.688 256 V CA -0.878 61.524 62.300 0.170 0.000 0.601 256 V CB -0.942 31.023 31.823 0.237 0.000 1.621 256 V HN 1.322 nan 8.190 nan 0.000 0.359 257 R N 0.289 120.843 120.500 0.090 0.000 1.507 257 R HA 0.174 4.514 4.340 0.000 0.000 0.404 257 R C -0.403 175.921 176.300 0.040 0.000 1.291 257 R CA 1.327 57.460 56.100 0.054 0.000 1.082 257 R CB -1.611 28.707 30.300 0.031 0.000 3.235 257 R HN 2.574 nan 8.270 nan 0.000 0.491 258 A N 2.212 125.053 122.820 0.036 0.000 2.408 258 A HA 0.358 4.678 4.320 0.000 0.000 0.195 258 A C 0.618 178.216 177.584 0.023 0.000 2.215 258 A CA 0.212 52.265 52.037 0.027 0.000 1.224 258 A CB -0.395 18.622 19.000 0.028 0.000 0.924 258 A HN 1.188 nan 8.150 nan 0.000 0.450 259 G N 0.071 108.887 108.800 0.026 0.000 2.535 259 G HA2 0.503 4.464 3.960 0.000 0.000 0.303 259 G HA3 0.503 4.464 3.960 0.000 0.000 0.303 259 G C -1.206 173.704 174.900 0.018 0.000 1.237 259 G CA -1.123 43.989 45.100 0.021 0.000 0.986 259 G HN -0.028 nan 8.290 nan 0.000 0.494 260 P HA 0.139 nan 4.420 nan 0.000 0.229 260 P C 0.449 177.757 177.300 0.013 0.000 1.150 260 P CA 1.594 64.701 63.100 0.012 0.000 0.765 260 P CB 0.208 31.915 31.700 0.011 0.000 0.783 261 G N -0.685 108.125 108.800 0.016 0.000 2.781 261 G HA2 0.083 4.043 3.960 0.000 0.000 0.468 261 G HA3 0.083 4.043 3.960 0.000 0.000 0.468 261 G C -0.950 173.962 174.900 0.020 0.000 1.186 261 G CA -0.815 44.294 45.100 0.016 0.000 1.220 261 G HN -0.063 nan 8.290 nan 0.000 0.564 262 E N 0.372 120.587 120.200 0.027 0.000 2.459 262 E HA 0.708 5.058 4.350 0.000 0.000 0.275 262 E C -0.690 175.935 176.600 0.041 0.000 0.987 262 E CA -0.791 55.628 56.400 0.032 0.000 0.828 262 E CB 1.426 31.146 29.700 0.034 0.000 1.428 262 E HN 0.231 nan 8.360 nan 0.000 0.457 263 T N 1.005 115.587 114.554 0.047 0.000 2.801 263 T HA 0.339 4.689 4.350 0.000 0.000 0.306 263 T C -0.001 174.752 174.700 0.089 0.000 1.020 263 T CA -0.449 61.688 62.100 0.061 0.000 0.948 263 T CB 0.457 69.355 68.868 0.049 0.000 0.962 263 T HN 0.107 nan 8.240 nan 0.000 0.465 264 V N 4.704 124.700 119.914 0.138 0.000 2.614 264 V HA 0.337 4.457 4.120 0.000 0.000 0.291 264 V C 0.482 176.716 176.094 0.233 0.000 1.049 264 V CA -0.357 62.064 62.300 0.203 0.000 1.038 264 V CB 0.924 32.947 31.823 0.334 0.000 0.980 264 V HN 0.690 nan 8.190 nan 0.000 0.481 265 K N 3.591 124.054 120.400 0.105 0.000 2.259 265 K HA 0.803 5.123 4.320 0.000 0.000 0.252 265 K C -0.926 175.587 176.600 -0.144 0.000 0.936 265 K CA -0.639 55.664 56.287 0.027 0.000 0.810 265 K CB 1.945 34.453 32.500 0.013 0.000 1.143 265 K HN 0.785 nan 8.250 nan 0.000 0.427 266 A N 3.408 126.064 122.820 -0.272 0.000 2.335 266 A HA 0.520 4.840 4.320 0.000 0.000 0.304 266 A C -1.384 176.116 177.584 -0.141 0.000 1.118 266 A CA -0.698 51.121 52.037 -0.363 0.000 0.757 266 A CB 1.464 19.970 19.000 -0.824 0.000 1.188 266 A HN 0.396 nan 8.150 nan 0.000 0.460 267 V N 2.421 122.277 119.914 -0.096 0.000 2.350 267 V HA 0.408 4.528 4.120 0.000 0.000 0.285 267 V C 0.194 176.273 176.094 -0.025 0.000 1.014 267 V CA -0.388 61.884 62.300 -0.047 0.000 0.831 267 V CB 1.463 33.249 31.823 -0.061 0.000 1.000 267 V HN 0.838 nan 8.190 nan 0.000 0.433 268 S N 3.318 119.035 115.700 0.028 0.000 2.438 268 S HA 0.627 5.097 4.470 0.000 0.000 0.293 268 S C 0.046 174.572 174.600 -0.123 0.000 1.141 268 S CA -0.225 57.978 58.200 0.005 0.000 1.080 268 S CB 1.413 64.720 63.200 0.177 0.000 0.978 268 S HN 0.840 nan 8.310 nan 0.000 0.479 269 T N 2.413 116.832 114.554 -0.224 0.000 2.906 269 T HA 0.726 5.076 4.350 0.000 0.000 0.295 269 T C -1.192 173.319 174.700 -0.315 0.000 1.061 269 T CA -0.475 61.487 62.100 -0.230 0.000 1.000 269 T CB 1.465 70.227 68.868 -0.177 0.000 1.103 269 T HN 0.400 nan 8.240 nan 0.000 0.486 270 V N 2.078 121.793 119.914 -0.332 0.000 3.130 270 V HA 0.617 4.737 4.120 0.000 0.000 0.310 270 V C -1.522 174.315 176.094 -0.429 0.000 1.158 270 V CA -0.799 61.254 62.300 -0.411 0.000 1.029 270 V CB 2.514 34.013 31.823 -0.541 0.000 1.057 270 V HN 0.958 nan 8.190 nan 0.000 0.436 271 D N 2.801 122.824 120.400 -0.628 0.000 2.329 271 D HA 0.538 5.178 4.640 0.000 0.000 0.232 271 D C -0.374 175.129 176.300 -1.329 0.000 1.088 271 D CA 0.240 53.712 54.000 -0.880 0.000 0.835 271 D CB 1.691 41.873 40.800 -1.030 0.000 1.078 271 D HN 0.722 nan 8.370 nan 0.000 0.495 272 S N 1.220 116.424 115.700 -0.827 0.000 2.578 272 S HA 0.940 5.410 4.470 0.000 0.000 0.301 272 S C 0.174 174.525 174.600 -0.415 0.000 1.091 272 S CA -0.532 57.281 58.200 -0.645 0.000 1.032 272 S CB 2.340 65.366 63.200 -0.289 0.000 1.064 272 S HN 0.508 nan 8.310 nan 0.000 0.508 273 G N 0.823 109.574 108.800 -0.083 0.000 2.320 273 G HA2 0.397 4.357 3.960 0.000 0.000 0.296 273 G HA3 0.397 4.357 3.960 0.000 0.000 0.296 273 G C -1.647 173.436 174.900 0.305 0.000 1.306 273 G CA -1.005 44.214 45.100 0.199 0.000 0.836 273 G HN 0.837 nan 8.290 nan 0.000 0.517 274 I N 0.278 120.971 120.570 0.205 0.000 2.395 274 I HA 0.495 4.665 4.170 0.000 0.000 0.289 274 I C -0.411 175.787 176.117 0.136 0.000 1.023 274 I CA -0.355 61.021 61.300 0.125 0.000 1.350 274 I CB 1.331 39.353 38.000 0.036 0.000 1.409 274 I HN 0.269 nan 8.210 nan 0.000 0.507 275 I N 6.570 127.214 120.570 0.123 0.000 2.730 275 I HA 0.413 4.583 4.170 0.000 0.000 0.298 275 I C -0.750 175.418 176.117 0.086 0.000 1.089 275 I CA -0.276 61.113 61.300 0.148 0.000 1.041 275 I CB 2.005 40.190 38.000 0.307 0.000 1.235 275 I HN 0.668 nan 8.210 nan 0.000 0.423 276 N N 5.288 124.021 118.700 0.055 0.000 2.331 276 N HA 0.726 5.466 4.740 0.000 0.000 0.280 276 N C -2.011 173.503 175.510 0.006 0.000 1.155 276 N CA -0.533 52.545 53.050 0.047 0.000 0.822 276 N CB 2.124 40.584 38.487 -0.045 0.000 1.619 276 N HN 0.243 nan 8.380 nan 0.000 0.476 277 V N 0.795 120.812 119.914 0.172 0.000 2.851 277 V HA 0.555 4.675 4.120 0.000 0.000 0.307 277 V C -2.532 173.730 176.094 0.280 0.000 1.129 277 V CA -1.334 61.022 62.300 0.093 0.000 0.932 277 V CB 2.462 34.305 31.823 0.033 0.000 1.024 277 V HN 0.647 nan 8.190 nan 0.000 0.426 278 P HA 0.588 nan 4.420 nan 0.000 0.276 278 P C -1.224 176.252 177.300 0.293 0.000 1.244 278 P CA -0.141 63.045 63.100 0.143 0.000 0.801 278 P CB 0.515 32.229 31.700 0.024 0.000 1.006 279 F N -2.722 117.272 119.950 0.075 0.000 2.773 279 F HA 0.721 5.248 4.527 0.000 0.000 0.314 279 F C -1.627 174.179 175.800 0.009 0.000 1.160 279 F CA -0.732 57.273 58.000 0.009 0.000 0.920 279 F CB 0.747 39.661 39.000 -0.143 0.000 1.323 279 F HN 0.045 nan 8.300 nan 0.000 0.457 280 T N 1.648 116.312 114.554 0.183 0.000 2.881 280 T HA 0.799 5.150 4.350 0.000 0.000 0.290 280 T C -0.916 173.899 174.700 0.192 0.000 1.000 280 T CA -0.447 61.662 62.100 0.015 0.000 0.978 280 T CB 1.510 70.337 68.868 -0.069 0.000 0.997 280 T HN 0.971 nan 8.240 nan 0.000 0.443 281 A N 2.746 125.600 122.820 0.058 0.000 2.317 281 A HA 0.791 5.111 4.320 0.000 0.000 0.327 281 A C -1.544 175.921 177.584 -0.198 0.000 1.178 281 A CA -0.605 51.484 52.037 0.087 0.000 0.817 281 A CB 0.558 19.620 19.000 0.103 0.000 1.189 281 A HN 0.784 nan 8.150 nan 0.000 0.489 282 Y N 1.735 122.003 120.300 -0.053 0.000 2.328 282 Y HA 0.596 5.146 4.550 0.000 0.000 0.337 282 Y C -0.294 175.534 175.900 -0.120 0.000 0.966 282 Y CA -0.580 57.471 58.100 -0.082 0.000 1.136 282 Y CB 1.356 39.780 38.460 -0.061 0.000 1.170 282 Y HN 0.513 nan 8.280 nan 0.000 0.470 283 L N 2.184 123.362 121.223 -0.076 0.000 2.283 283 L HA 0.876 5.216 4.340 0.000 0.000 0.259 283 L C -0.305 176.482 176.870 -0.137 0.000 1.027 283 L CA -0.725 54.031 54.840 -0.140 0.000 0.828 283 L CB 2.252 44.141 42.059 -0.283 0.000 1.380 283 L HN 0.597 nan 8.230 nan 0.000 0.425 284 S N -1.712 113.919 115.700 -0.116 0.000 2.550 284 S HA 0.593 5.064 4.470 0.000 0.000 0.270 284 S C -0.754 173.824 174.600 -0.038 0.000 1.145 284 S CA -0.778 57.380 58.200 -0.069 0.000 0.852 284 S CB 1.487 64.663 63.200 -0.040 0.000 1.119 284 S HN 0.606 nan 8.310 nan 0.000 0.465 285 S N 0.468 116.186 115.700 0.031 0.000 2.533 285 S HA 0.206 4.676 4.470 0.000 0.000 0.282 285 S C 0.965 175.590 174.600 0.043 0.000 1.304 285 S CA -0.365 57.872 58.200 0.061 0.000 1.063 285 S CB 0.236 63.521 63.200 0.142 0.000 0.881 285 S HN 0.714 nan 8.310 nan 0.000 0.493 286 K N 2.484 122.905 120.400 0.035 0.000 2.217 286 K HA -0.055 4.265 4.320 0.000 0.000 0.202 286 K C 2.132 178.737 176.600 0.009 0.000 1.051 286 K CA 1.413 57.712 56.287 0.021 0.000 0.952 286 K CB -0.087 32.427 32.500 0.024 0.000 0.736 286 K HN 0.784 nan 8.250 nan 0.000 0.453 287 S N -0.862 114.842 115.700 0.006 0.000 2.456 287 S HA 0.031 4.501 4.470 0.000 0.000 0.224 287 S C 1.811 176.419 174.600 0.013 0.000 1.035 287 S CA 0.589 58.775 58.200 -0.024 0.000 0.940 287 S CB 0.362 63.503 63.200 -0.098 0.000 0.799 287 S HN 0.019 nan 8.310 nan 0.000 0.508 288 T N 0.025 114.620 114.554 0.069 0.000 3.026 288 T HA 0.499 4.849 4.350 0.000 0.000 0.245 288 T C 1.359 176.116 174.700 0.094 0.000 1.004 288 T CA 0.594 62.759 62.100 0.108 0.000 1.069 288 T CB 0.221 69.211 68.868 0.203 0.000 1.005 288 T HN 0.808 nan 8.240 nan 0.000 0.472 289 G N 1.574 110.426 108.800 0.087 0.000 2.175 289 G HA2 -0.223 3.737 3.960 0.000 0.000 0.244 289 G HA3 -0.223 3.737 3.960 0.000 0.000 0.244 289 G C 0.101 175.026 174.900 0.043 0.000 0.982 289 G CA -0.224 44.902 45.100 0.043 0.000 0.641 289 G HN 0.522 nan 8.290 nan 0.000 0.527 290 F N 2.613 122.542 119.950 -0.035 0.000 2.602 290 F HA 0.422 4.949 4.527 0.000 0.000 0.385 290 F C 0.837 176.580 175.800 -0.096 0.000 1.063 290 F CA 0.420 58.385 58.000 -0.058 0.000 1.233 290 F CB 0.451 39.416 39.000 -0.059 0.000 1.067 290 F HN 0.294 nan 8.300 nan 0.000 0.564 291 E N 4.660 124.538 120.200 -0.538 0.000 2.248 291 E HA 0.594 4.944 4.350 0.000 0.000 0.272 291 E C -0.906 175.523 176.600 -0.285 0.000 1.008 291 E CA -0.832 55.378 56.400 -0.317 0.000 0.856 291 E CB 2.007 31.559 29.700 -0.245 0.000 1.120 291 E HN 0.522 nan 8.360 nan 0.000 0.397 292 V N -1.495 118.308 119.914 -0.185 0.000 3.226 292 V HA 0.763 4.883 4.120 0.000 0.000 0.304 292 V C -0.609 175.364 176.094 -0.202 0.000 1.336 292 V CA -0.832 61.377 62.300 -0.153 0.000 1.066 292 V CB 1.726 33.416 31.823 -0.222 0.000 1.087 292 V HN 0.860 nan 8.190 nan 0.000 0.451 293 T N -1.694 112.754 114.554 -0.177 0.000 2.887 293 T HA 0.857 5.208 4.350 0.000 0.000 0.292 293 T C -0.584 174.016 174.700 -0.166 0.000 1.087 293 T CA -0.578 61.349 62.100 -0.289 0.000 1.009 293 T CB 2.022 70.645 68.868 -0.409 0.000 1.203 293 T HN 1.207 nan 8.240 nan 0.000 0.518 294 T N 2.023 116.456 114.554 -0.202 0.000 3.071 294 T HA 0.468 4.818 4.350 0.000 0.000 0.311 294 T C -1.228 173.353 174.700 -0.198 0.000 1.042 294 T CA -0.859 61.164 62.100 -0.129 0.000 1.028 294 T CB 1.655 70.479 68.868 -0.074 0.000 1.068 294 T HN 0.706 nan 8.240 nan 0.000 0.451 295 E N 1.484 121.516 120.200 -0.281 0.000 2.277 295 E HA 0.745 5.095 4.350 0.000 0.000 0.274 295 E C 0.256 176.537 176.600 -0.532 0.000 1.022 295 E CA -0.807 55.359 56.400 -0.391 0.000 0.853 295 E CB 1.813 31.327 29.700 -0.310 0.000 1.086 295 E HN 0.854 nan 8.360 nan 0.000 0.397 296 G N 0.478 108.737 108.800 -0.902 0.000 2.623 296 G HA2 0.579 4.539 3.960 0.000 0.000 0.290 296 G HA3 0.579 4.539 3.960 0.000 0.000 0.290 296 G C -1.249 173.201 174.900 -0.751 0.000 1.437 296 G CA -0.802 43.785 45.100 -0.854 0.000 0.798 296 G HN 0.349 nan 8.290 nan 0.000 0.488 297 I N 0.192 120.680 120.570 -0.137 0.000 2.433 297 I HA 0.386 4.556 4.170 0.000 0.000 0.292 297 I C -1.021 175.311 176.117 0.359 0.000 1.001 297 I CA -0.595 60.775 61.300 0.117 0.000 1.119 297 I CB 2.269 40.274 38.000 0.009 0.000 1.289 297 I HN 0.621 nan 8.210 nan 0.000 0.438 298 W N 7.774 129.233 121.300 0.265 0.000 2.390 298 W HA 0.599 5.259 4.660 0.000 0.000 0.312 298 W C -0.431 176.021 176.519 -0.112 0.000 1.123 298 W CA -0.530 56.783 57.345 -0.053 0.000 1.202 298 W CB 1.012 30.358 29.460 -0.190 0.000 1.251 298 W HN 0.392 nan 8.180 nan 0.000 0.511 299 R N 4.242 124.041 120.500 -1.169 0.000 2.744 299 R HA 0.799 5.139 4.340 0.000 0.000 0.279 299 R C -0.850 174.593 176.300 -1.429 0.000 0.977 299 R CA -0.675 54.831 56.100 -0.991 0.000 0.906 299 R CB 1.834 31.854 30.300 -0.467 0.000 1.197 299 R HN 0.770 nan 8.270 nan 0.000 0.463 300 G N 1.165 109.412 108.800 -0.921 0.000 2.579 300 G HA2 0.304 4.264 3.960 0.000 0.000 0.292 300 G HA3 0.304 4.264 3.960 0.000 0.000 0.292 300 G C -1.750 173.089 174.900 -0.101 0.000 1.484 300 G CA -0.639 44.137 45.100 -0.540 0.000 0.813 300 G HN 0.414 nan 8.290 nan 0.000 0.515 301 V N 1.118 121.016 119.914 -0.027 0.000 2.488 301 V HA 0.627 4.747 4.120 0.000 0.000 0.277 301 V C 0.666 176.846 176.094 0.143 0.000 1.046 301 V CA 0.323 62.656 62.300 0.055 0.000 0.986 301 V CB 0.821 32.641 31.823 -0.004 0.000 0.989 301 V HN 0.899 nan 8.190 nan 0.000 0.475 302 S N 3.552 119.417 115.700 0.276 0.000 2.851 302 S HA 0.837 5.307 4.470 0.000 0.000 0.313 302 S C -0.731 174.062 174.600 0.322 0.000 1.163 302 S CA -0.476 57.947 58.200 0.373 0.000 0.850 302 S CB 2.247 65.780 63.200 0.556 0.000 1.245 302 S HN 0.702 nan 8.310 nan 0.000 0.558 303 S N 0.251 116.189 115.700 0.398 0.000 2.564 303 S HA 0.828 5.298 4.470 0.000 0.000 0.274 303 S C -1.748 173.124 174.600 0.453 0.000 1.124 303 S CA -0.725 57.550 58.200 0.125 0.000 0.869 303 S CB 1.282 64.585 63.200 0.171 0.000 1.105 303 S HN 0.830 nan 8.310 nan 0.000 0.472 304 W N -0.736 120.649 121.300 0.141 0.000 2.937 304 W HA 0.660 5.320 4.660 0.000 0.000 0.360 304 W C -1.734 174.815 176.519 0.051 0.000 1.215 304 W CA -0.725 56.706 57.345 0.142 0.000 1.183 304 W CB -0.233 29.363 29.460 0.227 0.000 1.458 304 W HN 0.557 nan 8.180 nan 0.000 0.574 305 D N 1.256 121.828 120.400 0.287 0.000 2.812 305 D HA -0.201 4.439 4.640 0.000 0.000 0.237 305 D C -0.671 175.578 176.300 -0.084 0.000 1.162 305 D CA 1.017 55.084 54.000 0.111 0.000 0.740 305 D CB -1.083 39.828 40.800 0.185 0.000 1.000 305 D HN 0.594 nan 8.370 nan 0.000 0.416 306 L N 0.656 121.809 121.223 -0.116 0.000 2.418 306 L HA 0.257 4.597 4.340 0.000 0.000 0.274 306 L C 0.326 176.994 176.870 -0.337 0.000 1.135 306 L CA 0.461 55.124 54.840 -0.294 0.000 0.870 306 L CB 0.353 42.264 42.059 -0.246 0.000 1.154 306 L HN 0.076 nan 8.230 nan 0.000 0.462 307 R N 3.837 124.089 120.500 -0.413 0.000 2.637 307 R HA 0.580 4.920 4.340 0.000 0.000 0.291 307 R C -1.110 174.870 176.300 -0.534 0.000 0.963 307 R CA -0.548 55.326 56.100 -0.376 0.000 0.901 307 R CB 1.367 31.537 30.300 -0.216 0.000 1.160 307 R HN 0.569 nan 8.270 nan 0.000 0.457 308 H N 0.988 119.943 119.070 -0.192 0.000 2.800 308 H HA 0.321 4.877 4.556 0.000 0.000 0.322 308 H C -0.680 174.456 175.328 -0.320 0.000 0.979 308 H CA -0.486 55.370 56.048 -0.320 0.000 1.277 308 H CB 1.957 31.377 29.762 -0.570 0.000 1.484 308 H HN 0.435 nan 8.280 nan 0.000 0.512 309 T N 5.183 119.640 114.554 -0.161 0.000 2.770 309 T HA 0.428 4.778 4.350 0.000 0.000 0.283 309 T C 0.568 175.165 174.700 -0.172 0.000 0.988 309 T CA -0.633 61.378 62.100 -0.150 0.000 0.957 309 T CB 0.831 69.635 68.868 -0.107 0.000 0.930 309 T HN 0.276 nan 8.240 nan 0.000 0.443 310 L N 4.087 125.216 121.223 -0.157 0.000 2.307 310 L HA 0.734 5.074 4.340 0.000 0.000 0.284 310 L C 0.388 177.221 176.870 -0.062 0.000 1.023 310 L CA -0.752 54.012 54.840 -0.126 0.000 0.810 310 L CB 1.558 43.552 42.059 -0.109 0.000 1.231 310 L HN 0.732 nan 8.230 nan 0.000 0.423 311 T N -1.381 113.151 114.554 -0.037 0.000 2.993 311 T HA 0.488 4.838 4.350 0.000 0.000 0.312 311 T C -0.483 174.226 174.700 0.015 0.000 1.115 311 T CA -0.736 61.357 62.100 -0.012 0.000 1.027 311 T CB 1.663 70.520 68.868 -0.019 0.000 1.116 311 T HN 0.344 nan 8.240 nan 0.000 0.464 312 S N 1.075 116.788 115.700 0.021 0.000 2.672 312 S HA 0.858 5.328 4.470 0.000 0.000 0.276 312 S C -0.130 174.485 174.600 0.026 0.000 1.207 312 S CA -0.661 57.559 58.200 0.033 0.000 1.002 312 S CB 1.151 64.370 63.200 0.031 0.000 0.998 312 S HN 0.792 nan 8.310 nan 0.000 0.542 313 V N 0.609 120.541 119.914 0.030 0.000 3.181 313 V HA 0.791 4.911 4.120 0.000 0.000 0.308 313 V C -0.288 175.819 176.094 0.022 0.000 1.214 313 V CA -0.721 61.593 62.300 0.023 0.000 1.053 313 V CB 2.346 34.184 31.823 0.026 0.000 1.069 313 V HN 0.941 nan 8.190 nan 0.000 0.441 314 T N -0.081 114.483 114.554 0.017 0.000 2.739 314 T HA 0.924 5.274 4.350 0.000 0.000 0.303 314 T C -0.814 173.893 174.700 0.012 0.000 1.389 314 T CA 0.056 62.165 62.100 0.015 0.000 1.001 314 T CB 2.017 70.893 68.868 0.013 0.000 1.436 314 T HN 1.587 nan 8.240 nan 0.000 0.500 315 A N 0.000 122.826 122.820 0.010 0.000 2.254 315 A HA 0.000 4.320 4.320 0.000 0.000 0.244 315 A CA 0.000 nan 52.037 nan 0.000 0.836 315 A CB 0.000 19.000 19.000 0.000 0.000 0.831 315 A HN 0.000 nan 8.150 nan 0.000 0.486