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 2zvj_1_A DATA FIRST_RESID 3 DATA SEQUENCE DTKEQRILRY VQQNAKPGDP QSVLEAIDTY CTQKEWAMNV GDAKGQIMDA DATA SEQUENCE VIREYSPSLV LELGAYCGYS AVRMARLLQP GARLLTMEMN PDYAAITQQM DATA SEQUENCE LNFAGLQDKV TILNGASQDL IPQLKKKYDV DTLDMVFLDH WKDRYLPDTL DATA SEQUENCE LLEKCGLLRK GTVLLADNVI VPGTPDFLAY VRGSSSFECT HYSSYLEYMK DATA SEQUENCE VVDGLEKAIY QG 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 0.000 176.327 176.300 0.044 0.000 2.045 3 D CA 0.000 54.018 54.000 0.031 0.000 0.868 3 D CB 0.000 40.817 40.800 0.029 0.000 0.688 4 T N 2.636 117.219 114.554 0.048 0.000 2.856 4 T HA 0.258 4.610 4.350 0.004 0.000 0.283 4 T C 1.011 175.754 174.700 0.072 0.000 1.008 4 T CA -0.633 61.511 62.100 0.074 0.000 0.997 4 T CB 1.880 70.801 68.868 0.088 0.000 0.992 4 T HN 0.445 nan 8.240 nan 0.000 0.454 5 K N 1.670 122.131 120.400 0.102 0.000 2.127 5 K HA -0.219 4.103 4.320 0.004 0.000 0.208 5 K C 1.399 178.016 176.600 0.028 0.000 1.047 5 K CA 1.989 58.337 56.287 0.101 0.000 0.927 5 K CB 0.134 32.721 32.500 0.145 0.000 0.716 5 K HN 0.479 nan 8.250 nan 0.000 0.450 6 E N 0.456 120.663 120.200 0.012 0.000 2.046 6 E HA -0.196 4.157 4.350 0.004 0.000 0.190 6 E C 1.876 178.398 176.600 -0.130 0.000 0.982 6 E CA 1.628 57.953 56.400 -0.125 0.000 0.800 6 E CB -0.085 29.548 29.700 -0.112 0.000 0.756 6 E HN 0.551 nan 8.360 nan 0.000 0.449 7 Q N 0.108 119.875 119.800 -0.055 0.000 2.436 7 Q HA 0.007 4.350 4.340 0.004 0.000 0.209 7 Q C 1.935 177.878 176.000 -0.095 0.000 0.965 7 Q CA 0.716 56.478 55.803 -0.069 0.000 0.910 7 Q CB 0.001 28.724 28.738 -0.026 0.000 0.980 7 Q HN 0.041 nan 8.270 nan 0.000 0.491 8 R N 0.811 121.255 120.500 -0.093 0.000 2.073 8 R HA 0.068 4.411 4.340 0.004 0.000 0.229 8 R C 2.011 178.096 176.300 -0.357 0.000 1.120 8 R CA 1.150 57.182 56.100 -0.115 0.000 0.967 8 R CB -0.019 30.290 30.300 0.015 0.000 0.862 8 R HN 0.313 nan 8.270 nan 0.000 0.436 9 I N 0.400 120.698 120.570 -0.453 0.000 2.202 9 I HA -0.272 3.901 4.170 0.004 0.000 0.242 9 I C 2.281 178.176 176.117 -0.371 0.000 1.091 9 I CA 0.799 61.714 61.300 -0.642 0.000 1.368 9 I CB -0.284 37.444 38.000 -0.454 0.000 1.058 9 I HN 0.257 nan 8.210 nan 0.000 0.410 10 L N 1.346 122.409 121.223 -0.267 0.000 2.043 10 L HA -0.268 4.075 4.340 0.004 0.000 0.212 10 L C 2.728 179.452 176.870 -0.244 0.000 1.075 10 L CA 1.977 56.681 54.840 -0.226 0.000 0.752 10 L CB -0.650 41.307 42.059 -0.169 0.000 0.891 10 L HN 0.305 nan 8.230 nan 0.000 0.432 11 R N -1.390 118.991 120.500 -0.198 0.000 2.081 11 R HA -0.263 4.079 4.340 0.004 0.000 0.235 11 R C 2.391 178.590 176.300 -0.168 0.000 1.131 11 R CA 1.871 57.872 56.100 -0.165 0.000 0.960 11 R CB -0.657 29.584 30.300 -0.098 0.000 0.856 11 R HN 0.400 nan 8.270 nan 0.000 0.436 12 Y N 0.605 120.721 120.300 -0.307 0.000 2.128 12 Y HA -0.243 4.308 4.550 0.003 0.000 0.284 12 Y C 2.060 177.822 175.900 -0.230 0.000 1.154 12 Y CA 1.936 59.884 58.100 -0.254 0.000 1.149 12 Y CB -0.229 37.992 38.460 -0.398 0.000 0.976 12 Y HN -0.122 nan 8.280 nan 0.000 0.505 13 V N 0.579 120.386 119.914 -0.178 0.000 2.287 13 V HA -0.382 3.741 4.120 0.004 0.000 0.248 13 V C 2.086 177.831 176.094 -0.582 0.000 1.053 13 V CA 2.455 64.582 62.300 -0.289 0.000 1.027 13 V CB -0.745 30.910 31.823 -0.279 0.000 0.646 13 V HN 0.489 nan 8.190 nan 0.000 0.447 14 Q N -0.853 118.522 119.800 -0.708 0.000 2.364 14 Q HA -0.176 4.166 4.340 0.004 0.000 0.207 14 Q C 2.156 177.972 176.000 -0.307 0.000 0.970 14 Q CA 1.059 56.384 55.803 -0.795 0.000 0.888 14 Q CB -0.059 28.371 28.738 -0.513 0.000 0.951 14 Q HN 0.707 nan 8.270 nan 0.000 0.469 15 Q N -0.769 118.862 119.800 -0.280 0.000 2.391 15 Q HA 0.087 4.429 4.340 0.004 0.000 0.211 15 Q C 1.005 176.874 176.000 -0.218 0.000 0.908 15 Q CA 0.373 56.054 55.803 -0.202 0.000 0.920 15 Q CB 0.616 29.230 28.738 -0.207 0.000 1.056 15 Q HN 0.341 nan 8.270 nan 0.000 0.523 16 N N -0.465 118.058 118.700 -0.296 0.000 2.297 16 N HA 0.166 4.909 4.740 0.004 0.000 0.208 16 N C -0.200 175.267 175.510 -0.072 0.000 1.176 16 N CA 0.219 53.111 53.050 -0.264 0.000 0.882 16 N CB 1.026 39.164 38.487 -0.581 0.000 1.134 16 N HN -0.003 nan 8.380 nan 0.000 0.489 17 A N 1.172 124.010 122.820 0.029 0.000 2.279 17 A HA 0.388 4.711 4.320 0.004 0.000 0.303 17 A C 0.207 177.949 177.584 0.263 0.000 1.108 17 A CA -0.464 51.682 52.037 0.182 0.000 0.830 17 A CB 0.991 20.157 19.000 0.277 0.000 1.106 17 A HN 0.066 nan 8.150 nan 0.000 0.493 18 K N 2.577 123.053 120.400 0.127 0.000 2.285 18 K HA 0.318 4.640 4.320 0.004 0.000 0.286 18 K C -2.476 174.036 176.600 -0.147 0.000 1.072 18 K CA -1.749 54.545 56.287 0.013 0.000 0.913 18 K CB 0.611 33.106 32.500 -0.009 0.000 1.067 18 K HN 0.413 nan 8.250 nan 0.000 0.479 19 P HA 0.021 nan 4.420 nan 0.000 0.268 19 P C 0.409 177.422 177.300 -0.478 0.000 1.205 19 P CA 0.667 63.202 63.100 -0.943 0.000 0.771 19 P CB 0.755 31.905 31.700 -0.917 0.000 0.858 20 G N 1.435 109.971 108.800 -0.439 0.000 2.162 20 G HA2 -0.229 3.733 3.960 0.004 0.000 0.260 20 G HA3 -0.229 3.733 3.960 0.004 0.000 0.260 20 G C -0.110 174.706 174.900 -0.140 0.000 0.976 20 G CA 0.356 45.323 45.100 -0.223 0.000 0.655 20 G HN 0.710 nan 8.290 nan 0.000 0.533 21 D N -0.194 120.129 120.400 -0.128 0.000 2.462 21 D HA 0.570 5.212 4.640 0.004 0.000 0.249 21 D C -0.623 175.662 176.300 -0.026 0.000 1.117 21 D CA -2.190 51.772 54.000 -0.064 0.000 0.900 21 D CB 1.321 42.091 40.800 -0.050 0.000 1.039 21 D HN 0.048 nan 8.370 nan 0.000 0.516 22 P HA -0.222 nan 4.420 nan 0.000 0.216 22 P C 1.254 178.538 177.300 -0.026 0.000 1.157 22 P CA 1.157 64.240 63.100 -0.030 0.000 0.880 22 P CB 0.340 32.010 31.700 -0.050 0.000 0.791 23 Q N -0.481 119.306 119.800 -0.023 0.000 2.096 23 Q HA -0.155 4.188 4.340 0.004 0.000 0.204 23 Q C 2.376 178.388 176.000 0.020 0.000 0.982 23 Q CA 2.185 57.981 55.803 -0.012 0.000 0.850 23 Q CB -1.322 27.411 28.738 -0.009 0.000 0.901 23 Q HN 0.058 nan 8.270 nan 0.000 0.422 24 S N -1.434 114.285 115.700 0.031 0.000 2.368 24 S HA -0.119 4.354 4.470 0.004 0.000 0.225 24 S C 1.837 176.495 174.600 0.097 0.000 1.030 24 S CA 1.226 59.462 58.200 0.061 0.000 0.999 24 S CB -0.421 62.813 63.200 0.056 0.000 0.844 24 S HN 0.306 nan 8.310 nan 0.000 0.459 25 V N 2.389 122.366 119.914 0.105 0.000 2.233 25 V HA -0.202 3.921 4.120 0.004 0.000 0.247 25 V C 2.390 178.549 176.094 0.107 0.000 1.050 25 V CA 2.110 64.487 62.300 0.127 0.000 1.010 25 V CB -0.769 31.136 31.823 0.136 0.000 0.637 25 V HN 0.492 nan 8.190 nan 0.000 0.444 26 L N -0.193 121.058 121.223 0.046 0.000 2.010 26 L HA -0.299 4.043 4.340 0.004 0.000 0.219 26 L C 2.599 179.602 176.870 0.221 0.000 1.077 26 L CA 2.219 57.095 54.840 0.061 0.000 0.773 26 L CB -0.818 41.187 42.059 -0.091 0.000 0.892 26 L HN 0.459 nan 8.230 nan 0.000 0.436 27 E N -0.198 120.096 120.200 0.156 0.000 2.208 27 E HA -0.147 4.206 4.350 0.004 0.000 0.193 27 E C 2.251 178.969 176.600 0.196 0.000 0.988 27 E CA 0.926 57.426 56.400 0.167 0.000 0.828 27 E CB -0.111 29.660 29.700 0.119 0.000 0.763 27 E HN 0.541 nan 8.360 nan 0.000 0.478 28 A N 1.690 124.634 122.820 0.207 0.000 1.873 28 A HA -0.131 4.192 4.320 0.004 0.000 0.215 28 A C 2.216 179.982 177.584 0.302 0.000 1.186 28 A CA 0.850 53.071 52.037 0.306 0.000 0.616 28 A CB -0.545 18.593 19.000 0.229 0.000 0.823 28 A HN 0.099 nan 8.150 nan 0.000 0.442 29 I N 0.080 120.786 120.570 0.226 0.000 2.163 29 I HA -0.278 3.895 4.170 0.004 0.000 0.243 29 I C 1.905 178.078 176.117 0.093 0.000 1.085 29 I CA 1.669 63.065 61.300 0.161 0.000 1.347 29 I CB -0.601 37.563 38.000 0.273 0.000 1.044 29 I HN 0.268 nan 8.210 nan 0.000 0.408 30 D N 0.445 120.957 120.400 0.188 0.000 2.117 30 D HA -0.172 4.471 4.640 0.004 0.000 0.197 30 D C 2.324 178.651 176.300 0.045 0.000 0.987 30 D CA 2.193 56.290 54.000 0.161 0.000 0.829 30 D CB -0.359 40.596 40.800 0.259 0.000 0.961 30 D HN 0.428 nan 8.370 nan 0.000 0.460 31 T N -1.602 112.994 114.554 0.071 0.000 2.770 31 T HA -0.214 4.139 4.350 0.004 0.000 0.263 31 T C 2.130 176.745 174.700 -0.142 0.000 1.039 31 T CA 0.843 62.952 62.100 0.014 0.000 1.142 31 T CB -0.890 68.037 68.868 0.098 0.000 0.868 31 T HN 0.142 nan 8.240 nan 0.000 0.435 32 Y N 1.054 121.132 120.300 -0.370 0.000 2.139 32 Y HA -0.213 4.339 4.550 0.004 0.000 0.282 32 Y C 2.562 178.182 175.900 -0.467 0.000 1.179 32 Y CA 1.688 59.405 58.100 -0.637 0.000 1.161 32 Y CB -0.653 37.324 38.460 -0.806 0.000 0.970 32 Y HN 0.388 nan 8.280 nan 0.000 0.511 33 C N -1.186 117.859 119.300 -0.426 0.000 2.533 33 C HA -0.007 4.456 4.460 0.004 0.000 0.272 33 C C 2.493 177.022 174.990 -0.767 0.000 1.371 33 C CA 1.260 59.824 59.018 -0.756 0.000 1.758 33 C CB -1.016 25.958 27.740 -1.277 0.000 1.972 33 C HN 0.591 nan 8.230 nan 0.000 0.522 34 T N 1.139 115.417 114.554 -0.461 0.000 2.894 34 T HA -0.129 4.224 4.350 0.004 0.000 0.258 34 T C 1.942 176.565 174.700 -0.128 0.000 1.043 34 T CA 1.393 63.401 62.100 -0.153 0.000 1.141 34 T CB -0.215 68.665 68.868 0.021 0.000 0.873 34 T HN 0.779 nan 8.240 nan 0.000 0.449 35 Q N 0.048 119.732 119.800 -0.192 0.000 2.373 35 Q HA 0.217 4.560 4.340 0.004 0.000 0.210 35 Q C 1.657 177.521 176.000 -0.226 0.000 0.913 35 Q CA 0.608 56.313 55.803 -0.163 0.000 0.911 35 Q CB 0.206 28.873 28.738 -0.117 0.000 1.040 35 Q HN 0.257 nan 8.270 nan 0.000 0.521 36 K N 0.367 120.534 120.400 -0.389 0.000 2.446 36 K HA 0.244 4.566 4.320 0.004 0.000 0.238 36 K C -0.118 176.270 176.600 -0.354 0.000 1.193 36 K CA 0.095 56.125 56.287 -0.428 0.000 0.782 36 K CB 0.774 32.867 32.500 -0.679 0.000 1.506 36 K HN 0.010 nan 8.250 nan 0.000 0.417 37 E N 0.613 120.520 120.200 -0.489 0.000 2.176 37 E HA 0.104 4.457 4.350 0.004 0.000 0.267 37 E C -1.623 174.889 176.600 -0.147 0.000 0.893 37 E CA -0.597 55.677 56.400 -0.210 0.000 0.761 37 E CB 1.469 31.100 29.700 -0.116 0.000 1.133 37 E HN 0.135 nan 8.360 nan 0.000 0.409 38 W N 3.297 124.502 121.300 -0.159 0.000 2.210 38 W HA 0.298 4.960 4.660 0.002 0.000 0.330 38 W C -0.547 175.972 176.519 0.000 0.000 1.334 38 W CA 0.103 57.388 57.345 -0.099 0.000 1.227 38 W CB 0.504 29.975 29.460 0.018 0.000 1.178 38 W HN 0.523 nan 8.180 nan 0.000 0.560 39 A N 6.308 128.639 122.820 -0.816 0.000 2.532 39 A HA 0.594 4.917 4.320 0.004 0.000 0.290 39 A C -0.234 176.603 177.584 -1.244 0.000 1.143 39 A CA -0.804 50.856 52.037 -0.630 0.000 0.728 39 A CB 1.454 20.364 19.000 -0.149 0.000 1.317 39 A HN 0.857 nan 8.150 nan 0.000 0.414 40 M N 0.817 120.004 119.600 -0.689 0.000 2.723 40 M HA 0.294 4.776 4.480 0.004 0.000 0.270 40 M C -0.650 175.535 176.300 -0.192 0.000 1.282 40 M CA -0.458 54.523 55.300 -0.533 0.000 0.995 40 M CB -0.813 31.646 32.600 -0.234 0.000 1.430 40 M HN 0.445 nan 8.290 nan 0.000 0.477 41 N N 1.155 119.789 118.700 -0.110 0.000 2.479 41 N HA -0.022 4.720 4.740 0.004 0.000 0.257 41 N C 1.238 176.660 175.510 -0.146 0.000 1.232 41 N CA -0.099 52.911 53.050 -0.067 0.000 0.920 41 N CB 2.136 40.443 38.487 -0.300 0.000 1.105 41 N HN 0.162 nan 8.380 nan 0.000 0.444 42 V N 1.618 121.553 119.914 0.035 0.000 2.439 42 V HA -0.182 3.941 4.120 0.004 0.000 0.253 42 V C 1.130 177.160 176.094 -0.108 0.000 1.074 42 V CA 2.336 64.685 62.300 0.081 0.000 1.076 42 V CB -1.218 30.775 31.823 0.284 0.000 0.664 42 V HN 1.086 nan 8.190 nan 0.000 0.461 43 G N -0.802 107.810 108.800 -0.313 0.000 2.756 43 G HA2 -0.282 3.681 3.960 0.004 0.000 0.678 43 G HA3 -0.282 3.681 3.960 0.004 0.000 0.678 43 G C -0.053 174.847 174.900 -0.001 0.000 1.349 43 G CA 0.298 45.153 45.100 -0.409 0.000 0.847 43 G HN 0.450 nan 8.290 nan 0.000 0.548 44 D N -0.348 120.076 120.400 0.041 0.000 2.137 44 D HA 0.224 4.866 4.640 0.004 0.000 0.202 44 D C 2.713 179.065 176.300 0.088 0.000 0.970 44 D CA 2.383 56.469 54.000 0.143 0.000 0.837 44 D CB -0.254 40.637 40.800 0.152 0.000 0.981 44 D HN 0.983 nan 8.370 nan 0.000 0.475 45 A N 0.464 123.320 122.820 0.061 0.000 1.877 45 A HA -0.177 4.146 4.320 0.004 0.000 0.216 45 A C 2.099 179.727 177.584 0.073 0.000 1.186 45 A CA 1.498 53.586 52.037 0.085 0.000 0.620 45 A CB -0.423 18.656 19.000 0.131 0.000 0.822 45 A HN 0.189 nan 8.150 nan 0.000 0.443 46 K N -0.812 119.622 120.400 0.057 0.000 2.228 46 K HA 0.029 4.352 4.320 0.004 0.000 0.202 46 K C 2.094 178.707 176.600 0.022 0.000 1.051 46 K CA 0.587 56.901 56.287 0.045 0.000 0.960 46 K CB -0.300 32.239 32.500 0.066 0.000 0.743 46 K HN 0.446 nan 8.250 nan 0.000 0.458 47 G N 1.792 110.624 108.800 0.052 0.000 2.491 47 G HA2 -0.325 3.637 3.960 0.004 0.000 0.218 47 G HA3 -0.325 3.637 3.960 0.004 0.000 0.218 47 G C 1.355 176.246 174.900 -0.014 0.000 1.180 47 G CA 0.768 45.892 45.100 0.040 0.000 0.774 47 G HN 0.312 nan 8.290 nan 0.000 0.562 48 Q N -0.197 119.610 119.800 0.013 0.000 2.096 48 Q HA -0.043 4.299 4.340 0.004 0.000 0.204 48 Q C 2.685 178.671 176.000 -0.024 0.000 0.982 48 Q CA 1.133 56.936 55.803 0.001 0.000 0.850 48 Q CB -0.247 28.508 28.738 0.028 0.000 0.901 48 Q HN 0.578 nan 8.270 nan 0.000 0.422 49 I N 0.285 120.839 120.570 -0.028 0.000 2.208 49 I HA -0.339 3.833 4.170 0.004 0.000 0.245 49 I C 2.380 178.412 176.117 -0.142 0.000 1.097 49 I CA 1.306 62.557 61.300 -0.081 0.000 1.363 49 I CB -0.314 37.636 38.000 -0.084 0.000 1.051 49 I HN 0.304 nan 8.210 nan 0.000 0.413 50 M N 0.169 119.686 119.600 -0.139 0.000 2.086 50 M HA -0.212 4.271 4.480 0.004 0.000 0.261 50 M C 1.893 178.107 176.300 -0.142 0.000 1.067 50 M CA 1.708 56.896 55.300 -0.186 0.000 1.116 50 M CB -0.641 31.793 32.600 -0.276 0.000 1.348 50 M HN 0.159 nan 8.290 nan 0.000 0.407 51 D N 0.970 121.302 120.400 -0.113 0.000 2.126 51 D HA -0.197 4.445 4.640 0.004 0.000 0.190 51 D C 1.986 178.252 176.300 -0.058 0.000 1.001 51 D CA 2.023 55.974 54.000 -0.081 0.000 0.841 51 D CB -0.487 40.277 40.800 -0.060 0.000 0.949 51 D HN 0.383 nan 8.370 nan 0.000 0.446 52 A N 0.571 123.359 122.820 -0.053 0.000 1.873 52 A HA -0.198 4.125 4.320 0.004 0.000 0.218 52 A C 2.614 180.183 177.584 -0.026 0.000 1.193 52 A CA 2.018 54.033 52.037 -0.036 0.000 0.629 52 A CB -0.973 18.009 19.000 -0.030 0.000 0.826 52 A HN 0.169 nan 8.150 nan 0.000 0.447 53 V N -0.251 119.637 119.914 -0.044 0.000 2.332 53 V HA -0.287 3.836 4.120 0.004 0.000 0.248 53 V C 2.428 178.612 176.094 0.150 0.000 1.055 53 V CA 2.203 64.537 62.300 0.057 0.000 1.038 53 V CB -0.714 31.088 31.823 -0.034 0.000 0.651 53 V HN 0.552 nan 8.190 nan 0.000 0.450 54 I N -0.688 119.906 120.570 0.040 0.000 2.202 54 I HA -0.197 3.975 4.170 0.004 0.000 0.242 54 I C 2.707 178.848 176.117 0.040 0.000 1.091 54 I CA 1.517 62.843 61.300 0.043 0.000 1.368 54 I CB -0.421 37.562 38.000 -0.028 0.000 1.058 54 I HN 0.149 nan 8.210 nan 0.000 0.410 55 R N 0.216 120.716 120.500 0.001 0.000 2.103 55 R HA -0.269 4.074 4.340 0.004 0.000 0.242 55 R C 2.242 178.523 176.300 -0.032 0.000 1.142 55 R CA 2.010 58.101 56.100 -0.015 0.000 0.960 55 R CB -0.529 29.756 30.300 -0.025 0.000 0.858 55 R HN 0.497 nan 8.270 nan 0.000 0.439 56 E N -0.007 120.160 120.200 -0.054 0.000 2.051 56 E HA -0.211 4.142 4.350 0.004 0.000 0.192 56 E C 1.319 177.750 176.600 -0.282 0.000 0.991 56 E CA 1.382 57.663 56.400 -0.198 0.000 0.799 56 E CB -0.038 29.485 29.700 -0.296 0.000 0.748 56 E HN 0.412 nan 8.360 nan 0.000 0.449 57 Y N 0.852 121.150 120.300 -0.002 0.000 2.517 57 Y HA 0.074 4.627 4.550 0.004 0.000 0.281 57 Y C 0.822 176.722 175.900 0.001 0.000 1.125 57 Y CA 0.663 58.767 58.100 0.006 0.000 1.283 57 Y CB 0.221 38.689 38.460 0.013 0.000 1.042 57 Y HN 0.002 nan 8.280 nan 0.000 0.547 58 S N 0.605 116.366 115.700 0.102 0.000 3.245 58 S HA -0.156 4.317 4.470 0.004 0.000 0.306 58 S C -2.627 172.015 174.600 0.070 0.000 0.878 58 S CA -0.429 57.806 58.200 0.058 0.000 1.354 58 S CB -1.830 61.385 63.200 0.024 0.000 0.969 58 S HN 0.257 nan 8.310 nan 0.000 0.493 59 P HA 0.265 nan 4.420 nan 0.000 0.271 59 P C 0.739 178.057 177.300 0.030 0.000 1.216 59 P CA -0.404 62.730 63.100 0.056 0.000 0.771 59 P CB 1.210 32.932 31.700 0.037 0.000 0.864 60 S N 2.294 118.010 115.700 0.028 0.000 2.387 60 S HA 0.005 4.478 4.470 0.004 0.000 0.226 60 S C 0.953 175.559 174.600 0.010 0.000 1.026 60 S CA 0.643 58.854 58.200 0.018 0.000 0.972 60 S CB -0.169 63.043 63.200 0.020 0.000 0.814 60 S HN 0.466 nan 8.310 nan 0.000 0.477 61 L N 2.225 123.454 121.223 0.010 0.000 2.406 61 L HA 0.491 4.834 4.340 0.004 0.000 0.270 61 L C -1.716 175.149 176.870 -0.008 0.000 0.982 61 L CA -0.455 54.386 54.840 0.000 0.000 0.843 61 L CB 1.657 43.718 42.059 0.004 0.000 1.225 61 L HN -0.047 nan 8.230 nan 0.000 0.412 62 V N 5.412 125.316 119.914 -0.017 0.000 2.513 62 V HA 0.441 4.563 4.120 0.004 0.000 0.299 62 V C -0.161 175.911 176.094 -0.037 0.000 1.035 62 V CA -0.606 61.681 62.300 -0.023 0.000 0.889 62 V CB 2.304 34.114 31.823 -0.022 0.000 0.988 62 V HN 0.565 nan 8.190 nan 0.000 0.440 63 L N 3.864 125.060 121.223 -0.044 0.000 2.305 63 L HA 0.573 4.916 4.340 0.004 0.000 0.284 63 L C -0.040 176.794 176.870 -0.061 0.000 1.013 63 L CA -0.268 54.528 54.840 -0.074 0.000 0.819 63 L CB 1.538 43.539 42.059 -0.096 0.000 1.227 63 L HN 0.817 nan 8.230 nan 0.000 0.417 64 E N 5.369 125.534 120.200 -0.058 0.000 2.174 64 E HA 0.350 4.703 4.350 0.004 0.000 0.282 64 E C -1.282 175.211 176.600 -0.177 0.000 0.992 64 E CA -0.666 55.713 56.400 -0.035 0.000 0.803 64 E CB 1.254 30.988 29.700 0.057 0.000 1.090 64 E HN 0.584 nan 8.360 nan 0.000 0.396 65 L N 4.638 125.656 121.223 -0.342 0.000 2.270 65 L HA 0.504 4.847 4.340 0.004 0.000 0.286 65 L C 0.246 176.865 176.870 -0.420 0.000 1.059 65 L CA -0.332 54.181 54.840 -0.545 0.000 0.839 65 L CB 0.994 42.377 42.059 -1.126 0.000 1.221 65 L HN 0.850 nan 8.230 nan 0.000 0.431 66 G N 2.189 110.859 108.800 -0.217 0.000 3.238 66 G HA2 0.056 4.019 3.960 0.004 0.000 0.684 66 G HA3 0.056 4.019 3.960 0.004 0.000 0.684 66 G C 0.156 175.054 174.900 -0.003 0.000 1.156 66 G CA -0.207 44.829 45.100 -0.106 0.000 1.048 66 G HN 0.767 nan 8.290 nan 0.000 0.462 67 A N 2.975 125.820 122.820 0.043 0.000 1.920 67 A HA 0.650 4.973 4.320 0.004 0.000 0.209 67 A C 1.314 178.996 177.584 0.163 0.000 1.229 67 A CA 1.672 53.763 52.037 0.091 0.000 0.671 67 A CB -0.271 18.764 19.000 0.057 0.000 0.886 67 A HN 2.332 nan 8.150 nan 0.000 0.461 68 Y N -1.551 118.724 120.300 -0.042 0.000 2.877 68 Y HA -0.510 4.041 4.550 0.001 0.000 0.467 68 Y C 1.532 177.351 175.900 -0.135 0.000 1.186 68 Y CA 1.174 59.161 58.100 -0.187 0.000 2.562 68 Y CB -1.338 37.001 38.460 -0.202 0.000 1.217 68 Y HN 0.301 nan 8.280 nan 0.000 0.628 69 C N 1.678 120.651 119.300 -0.544 0.000 2.697 69 C HA 0.443 4.906 4.460 0.004 0.000 0.267 69 C C 1.594 176.501 174.990 -0.139 0.000 1.278 69 C CA 0.932 59.689 59.018 -0.435 0.000 1.708 69 C CB -0.482 26.886 27.740 -0.619 0.000 1.860 69 C HN 1.296 nan 8.230 nan 0.000 0.589 70 G N -0.411 108.376 108.800 -0.022 0.000 2.176 70 G HA2 -0.370 3.592 3.960 0.004 0.000 0.232 70 G HA3 -0.370 3.592 3.960 0.004 0.000 0.232 70 G C 0.539 175.480 174.900 0.068 0.000 0.986 70 G CA 0.417 45.533 45.100 0.026 0.000 0.643 70 G HN 0.444 nan 8.290 nan 0.000 0.522 71 Y N 2.792 123.084 120.300 -0.014 0.000 2.069 71 Y HA -0.223 4.329 4.550 0.003 0.000 0.278 71 Y C 2.963 178.868 175.900 0.008 0.000 1.175 71 Y CA 3.530 61.635 58.100 0.008 0.000 1.134 71 Y CB -0.312 38.169 38.460 0.035 0.000 0.965 71 Y HN 0.600 nan 8.280 nan 0.000 0.498 72 S N -0.147 115.676 115.700 0.205 0.000 2.453 72 S HA -0.020 4.453 4.470 0.004 0.000 0.231 72 S C 2.082 176.638 174.600 -0.072 0.000 1.005 72 S CA 0.524 58.749 58.200 0.042 0.000 0.949 72 S CB -0.726 62.593 63.200 0.198 0.000 0.774 72 S HN 0.525 nan 8.310 nan 0.000 0.510 73 A N 1.508 124.320 122.820 -0.014 0.000 1.929 73 A HA 0.174 4.496 4.320 0.004 0.000 0.216 73 A C 2.332 179.868 177.584 -0.079 0.000 1.176 73 A CA 1.262 53.278 52.037 -0.035 0.000 0.628 73 A CB -0.917 18.082 19.000 -0.002 0.000 0.816 73 A HN 0.405 nan 8.150 nan 0.000 0.444 74 V N -0.081 119.770 119.914 -0.104 0.000 2.358 74 V HA -0.225 3.898 4.120 0.004 0.000 0.246 74 V C 2.632 178.619 176.094 -0.177 0.000 1.047 74 V CA 2.292 64.517 62.300 -0.125 0.000 1.035 74 V CB -0.750 30.995 31.823 -0.129 0.000 0.658 74 V HN 0.652 nan 8.190 nan 0.000 0.452 75 R N -0.146 120.189 120.500 -0.275 0.000 2.096 75 R HA -0.182 4.161 4.340 0.004 0.000 0.240 75 R C 2.192 178.374 176.300 -0.196 0.000 1.139 75 R CA 2.180 58.106 56.100 -0.289 0.000 0.952 75 R CB -0.336 29.736 30.300 -0.379 0.000 0.854 75 R HN 0.455 nan 8.270 nan 0.000 0.436 76 M N -1.219 118.272 119.600 -0.182 0.000 2.248 76 M HA 0.069 4.551 4.480 0.004 0.000 0.265 76 M C 2.294 178.535 176.300 -0.099 0.000 1.079 76 M CA 1.450 56.662 55.300 -0.148 0.000 1.150 76 M CB -0.038 32.468 32.600 -0.157 0.000 1.366 76 M HN 0.305 nan 8.290 nan 0.000 0.433 77 A N 1.131 123.899 122.820 -0.087 0.000 1.969 77 A HA -0.158 4.165 4.320 0.004 0.000 0.218 77 A C 2.117 179.666 177.584 -0.058 0.000 1.169 77 A CA 1.520 53.521 52.037 -0.061 0.000 0.635 77 A CB -0.786 18.183 19.000 -0.050 0.000 0.810 77 A HN 0.584 nan 8.150 nan 0.000 0.445 78 R N -0.103 120.355 120.500 -0.070 0.000 2.152 78 R HA -0.015 4.328 4.340 0.004 0.000 0.232 78 R C 0.993 177.261 176.300 -0.053 0.000 1.117 78 R CA 1.734 57.797 56.100 -0.062 0.000 0.981 78 R CB -0.466 29.791 30.300 -0.072 0.000 0.870 78 R HN 0.459 nan 8.270 nan 0.000 0.451 79 L N 1.322 122.511 121.223 -0.057 0.000 2.640 79 L HA 0.297 4.639 4.340 0.004 0.000 0.230 79 L C 0.355 177.204 176.870 -0.034 0.000 1.123 79 L CA -0.395 54.417 54.840 -0.046 0.000 0.900 79 L CB 0.226 42.253 42.059 -0.054 0.000 1.146 79 L HN 0.086 nan 8.230 nan 0.000 0.484 80 L N 0.976 122.179 121.223 -0.033 0.000 2.417 80 L HA 0.148 4.490 4.340 0.004 0.000 0.268 80 L C 0.703 177.562 176.870 -0.017 0.000 1.158 80 L CA -0.290 54.537 54.840 -0.022 0.000 0.819 80 L CB 0.623 42.669 42.059 -0.023 0.000 1.112 80 L HN 0.255 nan 8.230 nan 0.000 0.458 81 Q N 2.126 121.920 119.800 -0.010 0.000 2.382 81 Q HA 0.336 4.678 4.340 0.004 0.000 0.229 81 Q C -2.497 173.498 176.000 -0.008 0.000 1.006 81 Q CA -1.983 53.815 55.803 -0.009 0.000 0.916 81 Q CB -0.154 28.582 28.738 -0.004 0.000 1.235 81 Q HN 0.288 nan 8.270 nan 0.000 0.512 82 P HA -0.017 nan 4.420 nan 0.000 0.262 82 P C 0.484 177.782 177.300 -0.004 0.000 1.182 82 P CA 1.672 64.767 63.100 -0.007 0.000 0.761 82 P CB 0.235 31.931 31.700 -0.007 0.000 0.795 83 G N 1.757 110.556 108.800 -0.003 0.000 2.234 83 G HA2 -0.231 3.732 3.960 0.004 0.000 0.260 83 G HA3 -0.231 3.732 3.960 0.004 0.000 0.260 83 G C 0.499 175.400 174.900 0.003 0.000 0.987 83 G CA 0.093 45.193 45.100 0.001 0.000 0.625 83 G HN 0.866 nan 8.290 nan 0.000 0.532 84 A N -0.304 122.516 122.820 0.000 0.000 2.351 84 A HA 0.802 5.124 4.320 0.004 0.000 0.257 84 A C 0.531 178.114 177.584 -0.003 0.000 1.087 84 A CA 0.787 52.824 52.037 0.001 0.000 0.798 84 A CB 0.537 19.537 19.000 -0.001 0.000 1.033 84 A HN 0.859 nan 8.150 nan 0.000 0.488 85 R N 0.446 120.944 120.500 -0.003 0.000 2.574 85 R HA 0.565 4.908 4.340 0.004 0.000 0.288 85 R C -1.852 174.440 176.300 -0.014 0.000 1.004 85 R CA -0.613 55.485 56.100 -0.004 0.000 0.895 85 R CB 1.412 31.715 30.300 0.006 0.000 1.191 85 R HN 0.661 nan 8.270 nan 0.000 0.444 86 L N 4.673 125.883 121.223 -0.020 0.000 2.322 86 L HA 0.546 4.888 4.340 0.004 0.000 0.281 86 L C -1.760 175.083 176.870 -0.044 0.000 1.014 86 L CA -0.646 54.175 54.840 -0.032 0.000 0.815 86 L CB 1.568 43.608 42.059 -0.033 0.000 1.247 86 L HN 0.487 nan 8.230 nan 0.000 0.421 87 L N 4.200 125.382 121.223 -0.068 0.000 2.313 87 L HA 0.631 4.974 4.340 0.004 0.000 0.283 87 L C 0.042 176.846 176.870 -0.111 0.000 1.013 87 L CA -0.113 54.657 54.840 -0.116 0.000 0.816 87 L CB 1.391 43.346 42.059 -0.174 0.000 1.236 87 L HN 0.705 nan 8.230 nan 0.000 0.419 88 T N 4.976 119.467 114.554 -0.106 0.000 2.840 88 T HA 0.609 4.962 4.350 0.004 0.000 0.287 88 T C -0.402 174.237 174.700 -0.100 0.000 0.991 88 T CA -0.483 61.565 62.100 -0.087 0.000 0.964 88 T CB 0.389 69.234 68.868 -0.038 0.000 0.954 88 T HN 0.445 nan 8.240 nan 0.000 0.438 89 M N 4.144 123.670 119.600 -0.123 0.000 2.108 89 M HA 0.500 4.983 4.480 0.004 0.000 0.354 89 M C -0.398 175.848 176.300 -0.089 0.000 1.229 89 M CA -0.526 54.703 55.300 -0.118 0.000 1.081 89 M CB 1.140 33.651 32.600 -0.147 0.000 1.606 89 M HN 0.514 nan 8.290 nan 0.000 0.467 90 E N 3.547 123.714 120.200 -0.055 0.000 2.278 90 E HA 0.284 4.637 4.350 0.004 0.000 0.272 90 E C -0.134 176.448 176.600 -0.031 0.000 0.890 90 E CA -0.433 55.952 56.400 -0.026 0.000 0.770 90 E CB 1.358 31.079 29.700 0.035 0.000 1.212 90 E HN 0.761 nan 8.360 nan 0.000 0.415 91 M N 2.626 122.189 119.600 -0.063 0.000 2.476 91 M HA 0.319 4.802 4.480 0.004 0.000 0.262 91 M C 0.376 176.635 176.300 -0.068 0.000 1.111 91 M CA 0.307 55.565 55.300 -0.070 0.000 1.127 91 M CB 0.281 32.818 32.600 -0.104 0.000 1.376 91 M HN 0.214 nan 8.290 nan 0.000 0.465 92 N N 2.348 121.004 118.700 -0.075 0.000 2.420 92 N HA 0.263 5.006 4.740 0.004 0.000 0.249 92 N C -2.306 173.130 175.510 -0.124 0.000 1.033 92 N CA -2.030 50.916 53.050 -0.174 0.000 0.944 92 N CB 1.403 39.629 38.487 -0.435 0.000 1.113 92 N HN -0.044 nan 8.380 nan 0.000 0.502 93 P HA -0.023 nan 4.420 nan 0.000 0.219 93 P C 0.427 177.708 177.300 -0.033 0.000 1.150 93 P CA 0.828 63.901 63.100 -0.044 0.000 0.814 93 P CB 0.462 32.140 31.700 -0.036 0.000 0.787 94 D N -1.211 119.136 120.400 -0.088 0.000 2.123 94 D HA -0.194 4.448 4.640 0.004 0.000 0.196 94 D C 2.042 178.407 176.300 0.109 0.000 0.992 94 D CA 1.381 55.361 54.000 -0.034 0.000 0.833 94 D CB -0.946 39.801 40.800 -0.089 0.000 0.954 94 D HN 0.368 nan 8.370 nan 0.000 0.455 95 Y N 0.882 121.199 120.300 0.028 0.000 2.163 95 Y HA -0.083 4.474 4.550 0.011 0.000 0.288 95 Y C 2.612 178.511 175.900 -0.002 0.000 1.136 95 Y CA 0.365 58.480 58.100 0.024 0.000 1.147 95 Y CB -0.148 38.375 38.460 0.105 0.000 0.987 95 Y HN -0.072 nan 8.280 nan 0.000 0.509 96 A N 0.313 123.227 122.820 0.157 0.000 2.070 96 A HA -0.114 4.209 4.320 0.004 0.000 0.220 96 A C 2.259 179.872 177.584 0.049 0.000 1.159 96 A CA 1.509 53.592 52.037 0.077 0.000 0.656 96 A CB -0.785 18.241 19.000 0.044 0.000 0.800 96 A HN 0.451 nan 8.150 nan 0.000 0.453 97 A N -0.267 122.583 122.820 0.049 0.000 1.903 97 A HA 0.142 4.465 4.320 0.004 0.000 0.213 97 A C 2.027 179.624 177.584 0.020 0.000 1.185 97 A CA 1.047 53.101 52.037 0.029 0.000 0.628 97 A CB -0.382 18.631 19.000 0.022 0.000 0.830 97 A HN 0.435 nan 8.150 nan 0.000 0.446 98 I N -0.320 120.266 120.570 0.026 0.000 2.252 98 I HA -0.195 3.977 4.170 0.004 0.000 0.245 98 I C 2.475 178.576 176.117 -0.026 0.000 1.102 98 I CA 1.618 62.909 61.300 -0.015 0.000 1.385 98 I CB -0.490 37.485 38.000 -0.041 0.000 1.064 98 I HN 0.219 nan 8.210 nan 0.000 0.414 99 T N -0.181 114.368 114.554 -0.008 0.000 2.788 99 T HA -0.259 4.093 4.350 0.004 0.000 0.268 99 T C 1.808 176.511 174.700 0.006 0.000 1.044 99 T CA 1.453 63.550 62.100 -0.005 0.000 1.139 99 T CB -0.200 68.678 68.868 0.017 0.000 0.867 99 T HN 0.243 nan 8.240 nan 0.000 0.454 100 Q N 1.298 121.105 119.800 0.013 0.000 2.050 100 Q HA -0.090 4.253 4.340 0.004 0.000 0.202 100 Q C 2.260 178.273 176.000 0.022 0.000 0.980 100 Q CA 1.701 57.514 55.803 0.017 0.000 0.840 100 Q CB -0.317 28.432 28.738 0.018 0.000 0.898 100 Q HN 0.573 nan 8.270 nan 0.000 0.424 101 Q N -1.025 118.784 119.800 0.015 0.000 2.170 101 Q HA -0.156 4.186 4.340 0.004 0.000 0.203 101 Q C 1.926 177.950 176.000 0.040 0.000 0.976 101 Q CA 1.547 57.362 55.803 0.021 0.000 0.858 101 Q CB -0.128 28.605 28.738 -0.009 0.000 0.907 101 Q HN 0.372 nan 8.270 nan 0.000 0.433 102 M N 0.260 119.868 119.600 0.014 0.000 2.123 102 M HA -0.082 4.400 4.480 0.004 0.000 0.263 102 M C 1.694 178.038 176.300 0.074 0.000 1.069 102 M CA 1.471 56.787 55.300 0.026 0.000 1.133 102 M CB -0.068 32.523 32.600 -0.014 0.000 1.356 102 M HN 0.132 nan 8.290 nan 0.000 0.415 103 L N 0.112 121.360 121.223 0.041 0.000 2.012 103 L HA -0.293 4.050 4.340 0.004 0.000 0.210 103 L C 2.194 179.094 176.870 0.049 0.000 1.073 103 L CA 1.274 56.134 54.840 0.033 0.000 0.748 103 L CB -1.152 40.916 42.059 0.014 0.000 0.891 103 L HN 0.345 nan 8.230 nan 0.000 0.431 104 N N -0.099 118.637 118.700 0.060 0.000 2.061 104 N HA -0.253 4.490 4.740 0.004 0.000 0.193 104 N C 1.719 177.279 175.510 0.083 0.000 1.030 104 N CA 1.524 54.610 53.050 0.060 0.000 0.856 104 N CB -0.571 37.953 38.487 0.061 0.000 1.023 104 N HN 0.226 nan 8.380 nan 0.000 0.424 105 F N 1.290 121.224 119.950 -0.026 0.000 2.126 105 F HA -0.154 4.377 4.527 0.006 0.000 0.299 105 F C 2.141 177.923 175.800 -0.030 0.000 1.096 105 F CA 1.473 59.456 58.000 -0.028 0.000 1.255 105 F CB -0.165 38.816 39.000 -0.032 0.000 0.997 105 F HN 0.060 nan 8.300 nan 0.000 0.479 106 A N -0.396 122.481 122.820 0.096 0.000 2.121 106 A HA 0.197 4.519 4.320 0.004 0.000 0.218 106 A C 1.927 179.474 177.584 -0.062 0.000 1.154 106 A CA 1.205 53.246 52.037 0.008 0.000 0.679 106 A CB -1.332 17.689 19.000 0.036 0.000 0.795 106 A HN 0.993 nan 8.150 nan 0.000 0.458 107 G N -1.936 106.828 108.800 -0.059 0.000 2.157 107 G HA2 -0.210 3.752 3.960 0.004 0.000 0.239 107 G HA3 -0.210 3.752 3.960 0.004 0.000 0.239 107 G C 0.561 175.439 174.900 -0.037 0.000 0.982 107 G CA 0.358 45.422 45.100 -0.061 0.000 0.650 107 G HN 0.497 nan 8.290 nan 0.000 0.527 108 L N 1.287 122.496 121.223 -0.024 0.000 2.640 108 L HA 0.134 4.476 4.340 0.004 0.000 0.230 108 L C 2.767 179.629 176.870 -0.013 0.000 1.123 108 L CA 0.694 55.521 54.840 -0.022 0.000 0.900 108 L CB 0.105 42.148 42.059 -0.026 0.000 1.146 108 L HN 0.432 nan 8.230 nan 0.000 0.484 109 Q N -0.069 119.727 119.800 -0.007 0.000 2.297 109 Q HA -0.242 4.101 4.340 0.004 0.000 0.208 109 Q C 0.608 176.608 176.000 -0.000 0.000 0.981 109 Q CA 1.632 57.435 55.803 0.000 0.000 0.876 109 Q CB -0.348 28.393 28.738 0.005 0.000 0.921 109 Q HN 0.442 nan 8.270 nan 0.000 0.446 110 D N 0.618 121.015 120.400 -0.005 0.000 2.347 110 D HA 0.011 4.653 4.640 0.004 0.000 0.213 110 D C 1.289 177.587 176.300 -0.002 0.000 0.985 110 D CA 0.429 54.428 54.000 -0.003 0.000 0.879 110 D CB 0.308 41.105 40.800 -0.006 0.000 0.919 110 D HN 0.360 nan 8.370 nan 0.000 0.526 111 K N 0.210 120.605 120.400 -0.007 0.000 2.323 111 K HA 0.117 4.440 4.320 0.004 0.000 0.197 111 K C 0.495 177.090 176.600 -0.008 0.000 1.043 111 K CA 0.283 56.564 56.287 -0.009 0.000 0.997 111 K CB 1.508 33.998 32.500 -0.018 0.000 0.807 111 K HN -0.039 nan 8.250 nan 0.000 0.497 112 V N 1.954 121.864 119.914 -0.006 0.000 2.540 112 V HA 0.236 4.359 4.120 0.004 0.000 0.302 112 V C -0.416 175.678 176.094 -0.000 0.000 1.035 112 V CA -0.757 61.538 62.300 -0.009 0.000 0.873 112 V CB 1.871 33.686 31.823 -0.014 0.000 0.992 112 V HN -0.004 nan 8.190 nan 0.000 0.428 113 T N 5.835 120.385 114.554 -0.007 0.000 2.786 113 T HA 0.615 4.968 4.350 0.004 0.000 0.283 113 T C -0.171 174.512 174.700 -0.028 0.000 0.992 113 T CA -0.164 61.940 62.100 0.005 0.000 0.954 113 T CB 0.929 69.815 68.868 0.030 0.000 0.934 113 T HN 0.405 nan 8.240 nan 0.000 0.440 114 I N 3.832 124.398 120.570 -0.006 0.000 2.371 114 I HA 0.251 4.424 4.170 0.004 0.000 0.290 114 I C -0.594 175.510 176.117 -0.023 0.000 1.028 114 I CA -0.697 60.591 61.300 -0.019 0.000 1.345 114 I CB 0.797 38.800 38.000 0.004 0.000 1.407 114 I HN 0.319 nan 8.210 nan 0.000 0.501 115 L N 7.031 128.207 121.223 -0.078 0.000 2.264 115 L HA 0.293 4.636 4.340 0.004 0.000 0.287 115 L C 0.306 177.156 176.870 -0.034 0.000 1.039 115 L CA 0.150 54.944 54.840 -0.076 0.000 0.829 115 L CB 0.386 42.313 42.059 -0.220 0.000 1.211 115 L HN 0.510 nan 8.230 nan 0.000 0.427 116 N N 2.507 121.211 118.700 0.007 0.000 2.411 116 N HA 0.585 5.328 4.740 0.004 0.000 0.259 116 N C 0.070 175.580 175.510 -0.000 0.000 1.103 116 N CA 0.321 53.373 53.050 0.003 0.000 0.954 116 N CB 0.615 39.109 38.487 0.012 0.000 1.085 116 N HN 0.766 nan 8.380 nan 0.000 0.485 117 G N 1.210 110.000 108.800 -0.017 0.000 2.356 117 G HA2 0.355 4.317 3.960 0.004 0.000 0.288 117 G HA3 0.355 4.317 3.960 0.004 0.000 0.288 117 G C -1.923 172.956 174.900 -0.034 0.000 1.302 117 G CA -0.401 44.688 45.100 -0.018 0.000 0.887 117 G HN 0.683 nan 8.290 nan 0.000 0.521 118 A N -0.134 122.671 122.820 -0.026 0.000 2.288 118 A HA 0.733 5.055 4.320 0.004 0.000 0.320 118 A C 1.532 179.106 177.584 -0.017 0.000 1.217 118 A CA 0.830 52.850 52.037 -0.028 0.000 0.840 118 A CB 1.085 20.074 19.000 -0.018 0.000 1.179 118 A HN 2.234 nan 8.150 nan 0.000 0.504 119 S N 2.183 117.876 115.700 -0.011 0.000 2.380 119 S HA -0.339 4.133 4.470 0.004 0.000 0.229 119 S C 1.764 176.365 174.600 0.001 0.000 1.043 119 S CA 1.783 59.975 58.200 -0.014 0.000 1.038 119 S CB -0.589 62.617 63.200 0.010 0.000 0.872 119 S HN 0.877 nan 8.310 nan 0.000 0.456 120 Q N 1.631 121.442 119.800 0.018 0.000 2.135 120 Q HA -0.198 4.145 4.340 0.004 0.000 0.204 120 Q C 1.069 177.075 176.000 0.010 0.000 0.981 120 Q CA 1.808 57.620 55.803 0.016 0.000 0.856 120 Q CB -0.713 28.036 28.738 0.018 0.000 0.902 120 Q HN 0.575 nan 8.270 nan 0.000 0.425 121 D N 0.889 121.293 120.400 0.007 0.000 2.183 121 D HA 0.059 4.702 4.640 0.004 0.000 0.205 121 D C 2.298 178.606 176.300 0.013 0.000 0.962 121 D CA 0.628 54.634 54.000 0.010 0.000 0.849 121 D CB 0.042 40.848 40.800 0.010 0.000 0.978 121 D HN 0.242 nan 8.370 nan 0.000 0.488 122 L N 0.543 121.768 121.223 0.002 0.000 2.131 122 L HA 0.006 4.349 4.340 0.004 0.000 0.206 122 L C 2.539 179.405 176.870 -0.005 0.000 1.087 122 L CA 0.390 55.230 54.840 0.001 0.000 0.767 122 L CB -0.206 41.832 42.059 -0.036 0.000 0.917 122 L HN -0.071 nan 8.230 nan 0.000 0.441 123 I N 0.375 120.933 120.570 -0.020 0.000 2.151 123 I HA -0.233 3.939 4.170 0.004 0.000 0.243 123 I C -0.386 175.732 176.117 0.002 0.000 1.080 123 I CA 1.575 62.862 61.300 -0.023 0.000 1.339 123 I CB -1.288 36.695 38.000 -0.028 0.000 1.039 123 I HN 0.227 nan 8.210 nan 0.000 0.409 124 P HA -0.142 nan 4.420 nan 0.000 0.225 124 P C 1.074 178.396 177.300 0.036 0.000 1.148 124 P CA 1.180 64.292 63.100 0.020 0.000 0.779 124 P CB -0.034 31.677 31.700 0.018 0.000 0.780 125 Q N -1.631 118.202 119.800 0.054 0.000 2.403 125 Q HA 0.065 4.407 4.340 0.004 0.000 0.203 125 Q C 1.462 177.553 176.000 0.153 0.000 0.932 125 Q CA -0.089 55.769 55.803 0.091 0.000 0.945 125 Q CB -0.298 28.507 28.738 0.111 0.000 1.045 125 Q HN 0.154 nan 8.270 nan 0.000 0.511 126 L N 1.157 122.449 121.223 0.114 0.000 2.017 126 L HA -0.185 4.158 4.340 0.004 0.000 0.208 126 L C 1.912 178.869 176.870 0.145 0.000 1.073 126 L CA 1.932 56.850 54.840 0.130 0.000 0.745 126 L CB -0.304 41.767 42.059 0.021 0.000 0.894 126 L HN 0.055 nan 8.230 nan 0.000 0.432 127 K N -0.926 119.523 120.400 0.081 0.000 2.001 127 K HA -0.138 4.185 4.320 0.004 0.000 0.208 127 K C 2.036 178.670 176.600 0.056 0.000 1.048 127 K CA 1.060 57.383 56.287 0.061 0.000 0.932 127 K CB -0.051 32.471 32.500 0.037 0.000 0.715 127 K HN 0.198 nan 8.250 nan 0.000 0.437 128 K N 1.335 121.762 120.400 0.046 0.000 1.978 128 K HA -0.163 4.160 4.320 0.004 0.000 0.214 128 K C 1.904 178.497 176.600 -0.011 0.000 1.049 128 K CA 1.588 57.885 56.287 0.017 0.000 0.939 128 K CB -0.367 32.140 32.500 0.011 0.000 0.721 128 K HN 0.132 nan 8.250 nan 0.000 0.441 129 K N -0.470 119.921 120.400 -0.015 0.000 2.418 129 K HA -0.011 4.312 4.320 0.004 0.000 0.195 129 K C 0.894 177.246 176.600 -0.412 0.000 1.035 129 K CA 0.652 56.814 56.287 -0.208 0.000 1.003 129 K CB 0.169 32.509 32.500 -0.266 0.000 0.793 129 K HN 0.202 nan 8.250 nan 0.000 0.494 130 Y N -0.249 120.047 120.300 -0.006 0.000 2.675 130 Y HA 0.087 4.639 4.550 0.003 0.000 0.248 130 Y C -0.518 175.378 175.900 -0.005 0.000 1.161 130 Y CA -0.897 57.199 58.100 -0.007 0.000 1.203 130 Y CB 0.660 39.115 38.460 -0.009 0.000 1.262 130 Y HN 0.005 nan 8.280 nan 0.000 0.544 131 D N 0.996 121.451 120.400 0.092 0.000 2.746 131 D HA -0.150 4.493 4.640 0.004 0.000 0.241 131 D C -1.314 175.025 176.300 0.065 0.000 1.140 131 D CA 0.400 54.434 54.000 0.057 0.000 0.707 131 D CB -0.831 39.990 40.800 0.036 0.000 1.034 131 D HN 0.032 nan 8.370 nan 0.000 0.423 132 V N 1.581 121.535 119.914 0.067 0.000 2.459 132 V HA 0.353 4.476 4.120 0.004 0.000 0.295 132 V C 0.952 177.066 176.094 0.034 0.000 1.029 132 V CA -0.469 61.859 62.300 0.048 0.000 0.874 132 V CB 1.834 33.683 31.823 0.044 0.000 0.985 132 V HN 0.267 nan 8.190 nan 0.000 0.438 133 D N 2.796 123.212 120.400 0.026 0.000 2.454 133 D HA 0.078 4.720 4.640 0.004 0.000 0.247 133 D C 0.802 177.113 176.300 0.019 0.000 1.143 133 D CA 1.357 55.371 54.000 0.023 0.000 0.972 133 D CB 0.542 41.355 40.800 0.023 0.000 1.070 133 D HN 0.685 nan 8.370 nan 0.000 0.433 134 T N -1.312 113.254 114.554 0.019 0.000 2.916 134 T HA 0.655 5.007 4.350 0.004 0.000 0.292 134 T C 0.008 174.714 174.700 0.010 0.000 1.055 134 T CA -0.907 61.201 62.100 0.014 0.000 1.009 134 T CB 1.415 70.298 68.868 0.024 0.000 1.118 134 T HN 0.038 nan 8.240 nan 0.000 0.497 135 L N 1.704 122.927 121.223 -0.001 0.000 2.334 135 L HA 0.403 4.745 4.340 0.004 0.000 0.277 135 L C 0.751 177.625 176.870 0.007 0.000 1.075 135 L CA -0.805 54.032 54.840 -0.005 0.000 0.804 135 L CB 0.700 42.746 42.059 -0.022 0.000 1.174 135 L HN 0.743 nan 8.230 nan 0.000 0.438 136 D N 1.609 122.015 120.400 0.009 0.000 2.271 136 D HA 0.096 4.739 4.640 0.004 0.000 0.206 136 D C 0.257 176.552 176.300 -0.008 0.000 0.967 136 D CA 1.098 55.108 54.000 0.017 0.000 0.867 136 D CB 0.848 41.666 40.800 0.030 0.000 0.960 136 D HN 0.403 nan 8.370 nan 0.000 0.509 137 M N 0.525 120.116 119.600 -0.015 0.000 2.520 137 M HA 0.317 4.799 4.480 0.004 0.000 0.280 137 M C -2.308 173.982 176.300 -0.018 0.000 1.232 137 M CA -0.564 54.717 55.300 -0.031 0.000 0.892 137 M CB 2.964 35.541 32.600 -0.039 0.000 1.728 137 M HN -0.397 nan 8.290 nan 0.000 0.475 138 V N 3.632 123.541 119.914 -0.010 0.000 2.525 138 V HA 0.440 4.562 4.120 0.004 0.000 0.299 138 V C -1.245 174.864 176.094 0.025 0.000 1.034 138 V CA -0.539 61.748 62.300 -0.022 0.000 0.863 138 V CB 1.695 33.484 31.823 -0.057 0.000 0.999 138 V HN 0.779 nan 8.190 nan 0.000 0.423 139 F N 5.858 125.715 119.950 -0.155 0.000 2.405 139 F HA 0.656 5.185 4.527 0.003 0.000 0.355 139 F C -0.553 175.082 175.800 -0.275 0.000 1.121 139 F CA -0.672 57.225 58.000 -0.171 0.000 1.112 139 F CB 0.945 39.871 39.000 -0.123 0.000 1.126 139 F HN 0.328 nan 8.300 nan 0.000 0.481 140 L N 6.533 127.280 121.223 -0.793 0.000 2.255 140 L HA 0.297 4.640 4.340 0.004 0.000 0.289 140 L C -0.322 175.835 176.870 -1.188 0.000 1.046 140 L CA 0.145 54.341 54.840 -1.074 0.000 0.816 140 L CB 1.154 42.414 42.059 -1.331 0.000 1.197 140 L HN 0.590 nan 8.230 nan 0.000 0.427 141 D N -0.133 119.773 120.400 -0.824 0.000 2.881 141 D HA 0.066 4.708 4.640 0.004 0.000 0.325 141 D C 0.350 176.658 176.300 0.015 0.000 1.621 141 D CA -0.116 53.638 54.000 -0.411 0.000 0.785 141 D CB 0.242 40.626 40.800 -0.692 0.000 1.233 141 D HN 0.522 nan 8.370 nan 0.000 0.447 142 H N -1.635 117.385 119.070 -0.083 0.000 3.109 142 H HA 0.379 4.937 4.556 0.003 0.000 0.190 142 H C 0.148 175.674 175.328 0.330 0.000 1.535 142 H CA -0.892 55.145 56.048 -0.019 0.000 1.670 142 H CB -0.918 28.733 29.762 -0.184 0.000 1.373 142 H HN 0.017 nan 8.280 nan 0.000 0.920 143 W N 1.147 122.401 121.300 -0.077 0.000 2.223 143 W HA 0.071 4.731 4.660 -0.000 0.000 0.334 143 W C 1.029 177.418 176.519 -0.217 0.000 1.334 143 W CA -1.039 56.222 57.345 -0.140 0.000 1.246 143 W CB 0.700 30.077 29.460 -0.140 0.000 1.184 143 W HN 0.371 nan 8.180 nan 0.000 0.563 144 K N 1.774 122.167 120.400 -0.011 0.000 2.211 144 K HA -0.167 4.156 4.320 0.004 0.000 0.203 144 K C 1.411 177.829 176.600 -0.303 0.000 1.050 144 K CA 1.440 57.493 56.287 -0.391 0.000 0.945 144 K CB -0.623 31.654 32.500 -0.373 0.000 0.732 144 K HN 0.590 nan 8.250 nan 0.000 0.451 145 D N 0.173 120.495 120.400 -0.130 0.000 2.348 145 D HA -0.150 4.493 4.640 0.004 0.000 0.216 145 D C 1.341 177.615 176.300 -0.044 0.000 0.970 145 D CA 0.570 54.525 54.000 -0.076 0.000 0.889 145 D CB -0.046 40.725 40.800 -0.049 0.000 0.912 145 D HN 0.079 nan 8.370 nan 0.000 0.524 146 R N -0.792 119.662 120.500 -0.076 0.000 2.280 146 R HA 0.086 4.429 4.340 0.004 0.000 0.195 146 R C 1.749 178.083 176.300 0.057 0.000 0.935 146 R CA -0.105 55.931 56.100 -0.107 0.000 1.033 146 R CB -0.128 29.959 30.300 -0.356 0.000 0.964 146 R HN 0.368 nan 8.270 nan 0.000 0.489 147 Y N 0.855 121.051 120.300 -0.173 0.000 2.097 147 Y HA -0.274 4.278 4.550 0.003 0.000 0.282 147 Y C 2.536 178.418 175.900 -0.031 0.000 1.152 147 Y CA 0.776 58.757 58.100 -0.198 0.000 1.136 147 Y CB -0.068 38.040 38.460 -0.586 0.000 0.975 147 Y HN 0.050 nan 8.280 nan 0.000 0.498 148 L N 0.129 121.507 121.223 0.258 0.000 1.994 148 L HA -0.141 4.202 4.340 0.004 0.000 0.208 148 L C -0.667 176.218 176.870 0.026 0.000 1.071 148 L CA 1.448 56.396 54.840 0.180 0.000 0.745 148 L CB -1.538 40.568 42.059 0.077 0.000 0.892 148 L HN 0.147 nan 8.230 nan 0.000 0.431 149 P HA -0.147 nan 4.420 nan 0.000 0.215 149 P C 0.859 178.168 177.300 0.016 0.000 1.157 149 P CA 1.479 64.578 63.100 -0.000 0.000 0.868 149 P CB -0.124 31.581 31.700 0.008 0.000 0.788 150 D N -1.114 119.314 120.400 0.048 0.000 2.144 150 D HA -0.105 4.537 4.640 0.004 0.000 0.199 150 D C 1.884 178.196 176.300 0.020 0.000 0.984 150 D CA 1.369 55.396 54.000 0.045 0.000 0.834 150 D CB -1.121 39.742 40.800 0.105 0.000 0.955 150 D HN 0.152 nan 8.370 nan 0.000 0.465 151 T N 0.920 115.498 114.554 0.039 0.000 2.746 151 T HA -0.081 4.272 4.350 0.004 0.000 0.267 151 T C 2.184 176.915 174.700 0.052 0.000 1.039 151 T CA 0.615 62.751 62.100 0.060 0.000 1.142 151 T CB -0.215 68.733 68.868 0.134 0.000 0.866 151 T HN 0.135 nan 8.240 nan 0.000 0.444 152 L N 0.046 121.270 121.223 0.001 0.000 2.109 152 L HA 0.025 4.368 4.340 0.004 0.000 0.207 152 L C 2.361 179.241 176.870 0.016 0.000 1.086 152 L CA 0.490 55.329 54.840 -0.001 0.000 0.760 152 L CB -0.412 41.604 42.059 -0.071 0.000 0.910 152 L HN 0.194 nan 8.230 nan 0.000 0.437 153 L N -0.272 120.955 121.223 0.007 0.000 2.056 153 L HA -0.179 4.164 4.340 0.004 0.000 0.207 153 L C 2.275 179.144 176.870 -0.002 0.000 1.078 153 L CA 1.698 56.542 54.840 0.006 0.000 0.749 153 L CB -0.345 41.718 42.059 0.006 0.000 0.901 153 L HN 0.103 nan 8.230 nan 0.000 0.433 154 L N -0.787 120.430 121.223 -0.011 0.000 2.046 154 L HA -0.221 4.121 4.340 0.004 0.000 0.208 154 L C 2.539 179.377 176.870 -0.054 0.000 1.077 154 L CA 1.669 56.489 54.840 -0.035 0.000 0.747 154 L CB -0.585 41.446 42.059 -0.046 0.000 0.896 154 L HN 0.385 nan 8.230 nan 0.000 0.432 155 E N 0.533 120.705 120.200 -0.046 0.000 2.077 155 E HA -0.286 4.066 4.350 0.004 0.000 0.193 155 E C 2.265 178.860 176.600 -0.009 0.000 0.989 155 E CA 1.300 57.657 56.400 -0.072 0.000 0.800 155 E CB 0.044 29.754 29.700 0.017 0.000 0.746 155 E HN 0.278 nan 8.360 nan 0.000 0.452 156 K N 0.172 120.580 120.400 0.014 0.000 2.009 156 K HA -0.146 4.177 4.320 0.004 0.000 0.210 156 K C 1.739 178.347 176.600 0.014 0.000 1.049 156 K CA 1.674 57.974 56.287 0.023 0.000 0.929 156 K CB -0.255 32.259 32.500 0.023 0.000 0.714 156 K HN 0.280 nan 8.250 nan 0.000 0.440 157 C N 0.832 120.134 119.300 0.005 0.000 2.546 157 C HA 0.187 4.649 4.460 0.004 0.000 0.275 157 C C 1.242 176.234 174.990 0.003 0.000 1.393 157 C CA 0.348 59.369 59.018 0.005 0.000 1.703 157 C CB -1.387 26.356 27.740 0.004 0.000 1.710 157 C HN 0.807 nan 8.230 nan 0.000 0.581 158 G N 0.820 109.618 108.800 -0.003 0.000 2.147 158 G HA2 -0.279 3.683 3.960 0.004 0.000 0.244 158 G HA3 -0.279 3.683 3.960 0.004 0.000 0.244 158 G C 0.502 175.395 174.900 -0.011 0.000 1.005 158 G CA 0.383 45.484 45.100 0.001 0.000 0.713 158 G HN 0.570 nan 8.290 nan 0.000 0.515 159 L N -0.706 120.496 121.223 -0.034 0.000 2.492 159 L HA 0.337 4.680 4.340 0.004 0.000 0.223 159 L C 1.498 178.332 176.870 -0.060 0.000 1.132 159 L CA 0.324 55.142 54.840 -0.037 0.000 0.850 159 L CB -0.080 41.956 42.059 -0.039 0.000 0.966 159 L HN 0.246 nan 8.230 nan 0.000 0.454 160 L N 0.430 121.577 121.223 -0.127 0.000 2.343 160 L HA 0.488 4.830 4.340 0.004 0.000 0.275 160 L C 0.088 176.948 176.870 -0.016 0.000 1.056 160 L CA -0.449 54.269 54.840 -0.204 0.000 0.804 160 L CB 1.314 42.940 42.059 -0.720 0.000 1.203 160 L HN 0.056 nan 8.230 nan 0.000 0.440 161 R N 2.292 122.868 120.500 0.127 0.000 2.744 161 R HA 0.271 4.613 4.340 0.004 0.000 0.279 161 R C -1.026 175.435 176.300 0.268 0.000 0.977 161 R CA -1.058 55.151 56.100 0.181 0.000 0.906 161 R CB 1.853 32.209 30.300 0.093 0.000 1.197 161 R HN 0.525 nan 8.270 nan 0.000 0.463 162 K N 1.438 121.938 120.400 0.166 0.000 2.405 162 K HA 0.082 4.404 4.320 0.004 0.000 0.276 162 K C 0.693 177.341 176.600 0.080 0.000 1.099 162 K CA 1.842 58.166 56.287 0.060 0.000 1.120 162 K CB -0.439 32.058 32.500 -0.006 0.000 0.877 162 K HN 0.813 nan 8.250 nan 0.000 0.472 163 G N 2.436 111.289 108.800 0.089 0.000 2.195 163 G HA2 -0.248 3.715 3.960 0.004 0.000 0.224 163 G HA3 -0.248 3.715 3.960 0.004 0.000 0.224 163 G C 0.135 175.088 174.900 0.087 0.000 0.990 163 G CA 0.076 45.234 45.100 0.097 0.000 0.639 163 G HN 0.707 nan 8.290 nan 0.000 0.514 164 T N 1.491 116.118 114.554 0.120 0.000 2.908 164 T HA 0.377 4.730 4.350 0.004 0.000 0.301 164 T C 0.609 175.343 174.700 0.056 0.000 1.019 164 T CA 0.454 62.602 62.100 0.080 0.000 1.152 164 T CB 1.853 70.778 68.868 0.096 0.000 0.966 164 T HN 0.557 nan 8.240 nan 0.000 0.540 165 V N 5.622 125.500 119.914 -0.061 0.000 2.364 165 V HA 0.284 4.406 4.120 0.004 0.000 0.272 165 V C -0.025 176.064 176.094 -0.009 0.000 1.036 165 V CA -0.778 61.452 62.300 -0.117 0.000 0.880 165 V CB 0.858 32.425 31.823 -0.426 0.000 0.991 165 V HN 0.578 nan 8.190 nan 0.000 0.460 166 L N 6.034 127.309 121.223 0.087 0.000 2.289 166 L HA 0.528 4.871 4.340 0.004 0.000 0.285 166 L C -0.284 176.655 176.870 0.116 0.000 1.049 166 L CA 0.171 55.072 54.840 0.102 0.000 0.804 166 L CB 1.397 43.559 42.059 0.172 0.000 1.195 166 L HN 0.460 nan 8.230 nan 0.000 0.428 167 L N 3.386 124.669 121.223 0.100 0.000 2.406 167 L HA 0.833 5.175 4.340 0.004 0.000 0.272 167 L C -1.083 175.864 176.870 0.129 0.000 0.980 167 L CA -0.423 54.511 54.840 0.156 0.000 0.831 167 L CB 1.726 43.881 42.059 0.159 0.000 1.253 167 L HN 0.716 nan 8.230 nan 0.000 0.406 168 A N 3.652 126.553 122.820 0.135 0.000 2.319 168 A HA 0.521 4.843 4.320 0.004 0.000 0.310 168 A C -0.873 176.794 177.584 0.139 0.000 1.152 168 A CA -0.628 51.404 52.037 -0.008 0.000 0.783 168 A CB 1.260 20.315 19.000 0.091 0.000 1.184 168 A HN 0.724 nan 8.150 nan 0.000 0.474 169 D N 1.190 121.615 120.400 0.042 0.000 2.348 169 D HA 0.308 4.951 4.640 0.004 0.000 0.249 169 D C 0.502 176.929 176.300 0.211 0.000 1.110 169 D CA 0.523 54.624 54.000 0.169 0.000 0.967 169 D CB 0.362 41.248 40.800 0.142 0.000 1.139 169 D HN 0.636 nan 8.370 nan 0.000 0.466 170 N N 0.134 118.931 118.700 0.163 0.000 2.782 170 N HA -0.202 4.541 4.740 0.004 0.000 0.251 170 N C 0.774 176.322 175.510 0.064 0.000 1.101 170 N CA 0.505 53.618 53.050 0.104 0.000 0.764 170 N CB -1.184 37.350 38.487 0.078 0.000 1.122 170 N HN 0.135 nan 8.380 nan 0.000 0.561 171 V N 0.046 120.044 119.914 0.141 0.000 2.720 171 V HA -0.171 3.951 4.120 0.004 0.000 0.256 171 V C 1.723 177.878 176.094 0.102 0.000 1.082 171 V CA 1.597 63.992 62.300 0.158 0.000 1.101 171 V CB -0.228 31.773 31.823 0.297 0.000 0.693 171 V HN 0.436 nan 8.190 nan 0.000 0.479 172 I N -1.692 118.935 120.570 0.095 0.000 3.565 172 I HA 0.184 4.357 4.170 0.004 0.000 0.287 172 I C 0.450 176.580 176.117 0.022 0.000 1.193 172 I CA 0.981 62.312 61.300 0.052 0.000 1.402 172 I CB 0.580 38.620 38.000 0.068 0.000 1.284 172 I HN 0.001 nan 8.210 nan 0.000 0.454 173 V N 2.547 122.480 119.914 0.031 0.000 2.623 173 V HA 0.273 4.396 4.120 0.004 0.000 0.304 173 V C -1.975 174.131 176.094 0.021 0.000 1.054 173 V CA -0.901 61.407 62.300 0.013 0.000 0.882 173 V CB 2.050 33.884 31.823 0.018 0.000 1.002 173 V HN -0.066 nan 8.190 nan 0.000 0.424 174 P HA 0.103 nan 4.420 nan 0.000 0.228 174 P C 0.681 177.944 177.300 -0.063 0.000 1.151 174 P CA 1.485 64.556 63.100 -0.049 0.000 0.770 174 P CB 0.060 31.715 31.700 -0.075 0.000 0.786 175 G N -1.094 107.665 108.800 -0.068 0.000 2.640 175 G HA2 0.125 4.087 3.960 0.004 0.000 0.686 175 G HA3 0.125 4.087 3.960 0.004 0.000 0.686 175 G C -0.380 174.438 174.900 -0.137 0.000 1.229 175 G CA -0.340 44.720 45.100 -0.068 0.000 0.796 175 G HN 0.165 nan 8.290 nan 0.000 0.654 176 T N -0.267 114.224 114.554 -0.105 0.000 3.734 176 T HA 0.625 4.978 4.350 0.004 0.000 0.238 176 T C -1.356 173.364 174.700 0.033 0.000 1.205 176 T CA -0.573 61.445 62.100 -0.137 0.000 1.606 176 T CB 1.832 70.489 68.868 -0.352 0.000 0.832 176 T HN 0.316 nan 8.240 nan 0.000 0.655 177 P HA -0.117 nan 4.420 nan 0.000 0.216 177 P C 1.499 178.834 177.300 0.059 0.000 1.150 177 P CA 1.366 64.484 63.100 0.029 0.000 0.837 177 P CB 0.161 31.862 31.700 0.002 0.000 0.786 178 D N -0.641 119.800 120.400 0.068 0.000 2.123 178 D HA -0.198 4.444 4.640 0.004 0.000 0.200 178 D C 2.002 178.390 176.300 0.147 0.000 0.976 178 D CA 0.896 54.948 54.000 0.087 0.000 0.831 178 D CB -1.392 39.444 40.800 0.060 0.000 0.974 178 D HN 0.181 nan 8.370 nan 0.000 0.469 179 F N 1.372 121.340 119.950 0.030 0.000 2.069 179 F HA -0.102 4.428 4.527 0.006 0.000 0.298 179 F C 2.364 178.221 175.800 0.095 0.000 1.113 179 F CA 1.229 59.272 58.000 0.070 0.000 1.214 179 F CB -0.324 38.739 39.000 0.106 0.000 0.978 179 F HN -0.130 nan 8.300 nan 0.000 0.474 180 L N 0.185 121.442 121.223 0.057 0.000 2.013 180 L HA -0.288 4.054 4.340 0.004 0.000 0.212 180 L C 2.831 179.645 176.870 -0.094 0.000 1.073 180 L CA 1.570 56.374 54.840 -0.061 0.000 0.753 180 L CB -1.196 40.898 42.059 0.058 0.000 0.890 180 L HN 0.379 nan 8.230 nan 0.000 0.432 181 A N -1.015 121.793 122.820 -0.019 0.000 1.908 181 A HA -0.309 4.013 4.320 0.004 0.000 0.218 181 A C 2.121 179.694 177.584 -0.017 0.000 1.181 181 A CA 1.848 53.878 52.037 -0.011 0.000 0.627 181 A CB -0.919 18.096 19.000 0.023 0.000 0.818 181 A HN 0.532 nan 8.150 nan 0.000 0.445 182 Y N -0.522 119.702 120.300 -0.128 0.000 2.184 182 Y HA -0.088 4.465 4.550 0.005 0.000 0.290 182 Y C 2.472 178.273 175.900 -0.166 0.000 1.129 182 Y CA 1.917 59.949 58.100 -0.114 0.000 1.144 182 Y CB -0.361 38.041 38.460 -0.096 0.000 0.995 182 Y HN 0.077 nan 8.280 nan 0.000 0.513 183 V N 1.105 120.872 119.914 -0.244 0.000 2.307 183 V HA -0.271 3.852 4.120 0.004 0.000 0.245 183 V C 2.338 178.320 176.094 -0.185 0.000 1.045 183 V CA 2.231 64.301 62.300 -0.383 0.000 1.024 183 V CB -0.378 30.942 31.823 -0.839 0.000 0.651 183 V HN 0.450 nan 8.190 nan 0.000 0.449 184 R N -0.040 120.364 120.500 -0.160 0.000 2.080 184 R HA -0.116 4.226 4.340 0.004 0.000 0.236 184 R C 2.380 178.632 176.300 -0.080 0.000 1.137 184 R CA 1.593 57.645 56.100 -0.081 0.000 0.943 184 R CB -1.129 29.132 30.300 -0.064 0.000 0.846 184 R HN 0.591 nan 8.270 nan 0.000 0.431 185 G N 0.677 109.410 108.800 -0.112 0.000 2.448 185 G HA2 -0.216 3.746 3.960 0.004 0.000 0.219 185 G HA3 -0.216 3.746 3.960 0.004 0.000 0.219 185 G C 0.620 175.434 174.900 -0.144 0.000 1.127 185 G CA 0.291 45.323 45.100 -0.114 0.000 0.766 185 G HN 0.291 nan 8.290 nan 0.000 0.552 186 S N 0.226 115.798 115.700 -0.213 0.000 2.528 186 S HA 0.300 4.772 4.470 0.004 0.000 0.277 186 S C 1.642 176.199 174.600 -0.073 0.000 1.297 186 S CA 0.292 58.370 58.200 -0.202 0.000 1.052 186 S CB 1.028 64.037 63.200 -0.319 0.000 0.917 186 S HN 0.371 nan 8.310 nan 0.000 0.492 187 S N 2.966 118.615 115.700 -0.086 0.000 2.607 187 S HA -0.015 4.457 4.470 0.004 0.000 0.224 187 S C 1.308 175.829 174.600 -0.131 0.000 0.969 187 S CA 0.413 58.565 58.200 -0.081 0.000 0.927 187 S CB -0.333 62.821 63.200 -0.077 0.000 0.772 187 S HN 0.813 nan 8.310 nan 0.000 0.533 188 S N -0.150 115.448 115.700 -0.171 0.000 2.540 188 S HA 0.420 4.893 4.470 0.004 0.000 0.218 188 S C -0.259 173.978 174.600 -0.604 0.000 0.977 188 S CA -0.730 57.224 58.200 -0.410 0.000 0.918 188 S CB -0.473 62.478 63.200 -0.415 0.000 0.806 188 S HN 0.367 nan 8.310 nan 0.000 0.496 189 F N 1.627 121.552 119.950 -0.042 0.000 2.562 189 F HA 0.470 5.000 4.527 0.005 0.000 0.319 189 F C -0.055 175.739 175.800 -0.009 0.000 1.154 189 F CA -0.943 57.068 58.000 0.018 0.000 0.931 189 F CB 1.623 40.652 39.000 0.049 0.000 1.198 189 F HN 0.040 nan 8.300 nan 0.000 0.444 190 E N 3.523 123.828 120.200 0.174 0.000 2.130 190 E HA 0.379 4.732 4.350 0.004 0.000 0.284 190 E C -1.223 175.466 176.600 0.147 0.000 1.018 190 E CA -0.094 56.377 56.400 0.118 0.000 0.817 190 E CB 0.967 30.718 29.700 0.084 0.000 1.078 190 E HN 0.671 nan 8.360 nan 0.000 0.396 191 C N 3.083 122.451 119.300 0.113 0.000 2.435 191 C HA 0.650 5.113 4.460 0.004 0.000 0.333 191 C C 0.051 175.102 174.990 0.102 0.000 1.202 191 C CA -0.587 58.502 59.018 0.119 0.000 1.830 191 C CB 1.415 29.204 27.740 0.081 0.000 2.326 191 C HN 0.637 nan 8.230 nan 0.000 0.507 192 T N 0.453 115.088 114.554 0.135 0.000 2.916 192 T HA 0.378 4.731 4.350 0.004 0.000 0.298 192 T C -1.206 173.533 174.700 0.065 0.000 1.031 192 T CA -0.295 61.827 62.100 0.036 0.000 0.993 192 T CB 1.120 69.976 68.868 -0.020 0.000 1.045 192 T HN 0.766 nan 8.240 nan 0.000 0.454 193 H N 1.274 120.259 119.070 -0.142 0.000 2.458 193 H HA 0.533 5.092 4.556 0.004 0.000 0.330 193 H C -1.569 173.618 175.328 -0.236 0.000 1.111 193 H CA -0.615 55.401 56.048 -0.054 0.000 1.245 193 H CB 0.526 30.277 29.762 -0.018 0.000 1.456 193 H HN 0.614 nan 8.280 nan 0.000 0.488 194 Y N 3.008 122.995 120.300 -0.522 0.000 2.464 194 Y HA 0.220 4.773 4.550 0.005 0.000 0.326 194 Y C 0.316 175.946 175.900 -0.450 0.000 0.969 194 Y CA -0.742 57.167 58.100 -0.319 0.000 1.270 194 Y CB 1.439 39.815 38.460 -0.141 0.000 1.103 194 Y HN 0.555 nan 8.280 nan 0.000 0.491 195 S N 2.390 117.971 115.700 -0.198 0.000 2.580 195 S HA 0.617 5.090 4.470 0.004 0.000 0.274 195 S C 0.092 174.600 174.600 -0.152 0.000 1.329 195 S CA 0.156 58.272 58.200 -0.141 0.000 1.036 195 S CB 1.026 64.209 63.200 -0.029 0.000 0.919 195 S HN 0.732 nan 8.310 nan 0.000 0.515 196 S N 2.164 117.707 115.700 -0.262 0.000 3.127 196 S HA 0.659 5.131 4.470 0.004 0.000 0.314 196 S C -2.246 171.941 174.600 -0.689 0.000 1.238 196 S CA -0.576 57.412 58.200 -0.353 0.000 1.074 196 S CB -0.008 63.160 63.200 -0.054 0.000 1.417 196 S HN 0.724 nan 8.310 nan 0.000 0.597 197 Y N 0.693 121.021 120.300 0.048 0.000 2.492 197 Y HA 0.622 5.175 4.550 0.004 0.000 0.346 197 Y C -0.298 175.621 175.900 0.032 0.000 0.997 197 Y CA -0.938 57.188 58.100 0.043 0.000 1.025 197 Y CB 1.030 39.512 38.460 0.037 0.000 1.263 197 Y HN 0.564 nan 8.280 nan 0.000 0.454 198 L N 3.874 125.204 121.223 0.179 0.000 2.516 198 L HA 0.000 4.343 4.340 0.004 0.000 0.288 198 L C 0.548 177.472 176.870 0.090 0.000 1.246 198 L CA -0.166 54.754 54.840 0.134 0.000 0.844 198 L CB 0.315 42.461 42.059 0.145 0.000 1.106 198 L HN 0.685 nan 8.230 nan 0.000 0.509 199 E N 4.064 124.254 120.200 -0.017 0.000 2.417 199 E HA -0.119 4.234 4.350 0.004 0.000 0.261 199 E C -0.321 176.166 176.600 -0.187 0.000 1.000 199 E CA -0.029 56.109 56.400 -0.436 0.000 0.919 199 E CB -0.199 28.974 29.700 -0.878 0.000 0.955 199 E HN 0.634 nan 8.360 nan 0.000 0.455 200 Y N -0.688 119.721 120.300 0.182 0.000 4.916 200 Y HA -0.300 4.253 4.550 0.004 0.000 0.247 200 Y C 0.509 176.528 175.900 0.198 0.000 0.962 200 Y CA 1.403 59.618 58.100 0.192 0.000 1.933 200 Y CB -2.619 35.980 38.460 0.232 0.000 1.451 200 Y HN 0.750 nan 8.280 nan 0.000 0.539 201 M N -2.038 117.708 119.600 0.243 0.000 2.238 201 M HA 0.514 4.997 4.480 0.004 0.000 0.278 201 M C -0.511 175.860 176.300 0.117 0.000 1.040 201 M CA -0.971 54.416 55.300 0.145 0.000 0.969 201 M CB 2.249 34.905 32.600 0.094 0.000 1.694 201 M HN -0.059 nan 8.290 nan 0.000 0.472 202 K N 3.102 123.543 120.400 0.068 0.000 2.449 202 K HA 0.319 4.641 4.320 0.004 0.000 0.237 202 K C -0.744 175.959 176.600 0.172 0.000 1.265 202 K CA -0.047 56.287 56.287 0.077 0.000 1.193 202 K CB -0.461 31.955 32.500 -0.140 0.000 1.515 202 K HN 0.594 nan 8.250 nan 0.000 0.259 203 V N 1.137 121.164 119.914 0.189 0.000 2.532 203 V HA 0.171 4.294 4.120 0.004 0.000 0.295 203 V C 0.564 176.766 176.094 0.179 0.000 1.041 203 V CA -1.173 61.218 62.300 0.152 0.000 0.926 203 V CB 1.860 33.727 31.823 0.073 0.000 0.992 203 V HN 0.100 nan 8.190 nan 0.000 0.457 204 V N 3.749 123.732 119.914 0.115 0.000 2.403 204 V HA 0.156 4.278 4.120 0.004 0.000 0.265 204 V C 0.175 176.270 176.094 0.002 0.000 1.034 204 V CA 0.449 62.748 62.300 -0.003 0.000 1.036 204 V CB 0.162 31.976 31.823 -0.015 0.000 1.032 204 V HN 1.003 nan 8.190 nan 0.000 0.478 205 D N 3.037 123.429 120.400 -0.014 0.000 2.616 205 D HA 0.859 5.502 4.640 0.004 0.000 0.260 205 D C 0.091 176.417 176.300 0.045 0.000 1.158 205 D CA 0.155 54.180 54.000 0.042 0.000 1.085 205 D CB 2.312 43.153 40.800 0.069 0.000 1.222 205 D HN 0.668 nan 8.370 nan 0.000 0.626 206 G N -0.656 108.208 108.800 0.106 0.000 2.547 206 G HA2 0.503 4.465 3.960 0.004 0.000 0.291 206 G HA3 0.503 4.465 3.960 0.004 0.000 0.291 206 G C -1.777 173.180 174.900 0.095 0.000 1.471 206 G CA -0.685 44.439 45.100 0.040 0.000 0.798 206 G HN 0.404 nan 8.290 nan 0.000 0.504 207 L N 0.332 121.570 121.223 0.025 0.000 2.309 207 L HA 0.642 4.985 4.340 0.004 0.000 0.282 207 L C 0.011 177.008 176.870 0.211 0.000 1.036 207 L CA -0.819 54.108 54.840 0.146 0.000 0.806 207 L CB 1.998 44.130 42.059 0.121 0.000 1.220 207 L HN 0.594 nan 8.230 nan 0.000 0.429 208 E N 2.954 123.347 120.200 0.322 0.000 2.175 208 E HA 0.264 4.617 4.350 0.004 0.000 0.278 208 E C -0.958 175.842 176.600 0.334 0.000 0.969 208 E CA -0.587 56.042 56.400 0.380 0.000 0.796 208 E CB 1.256 31.212 29.700 0.427 0.000 1.104 208 E HN 0.318 nan 8.360 nan 0.000 0.395 209 K N 2.681 123.294 120.400 0.356 0.000 2.213 209 K HA 0.689 5.012 4.320 0.004 0.000 0.270 209 K C -1.570 175.178 176.600 0.245 0.000 1.002 209 K CA -0.698 55.756 56.287 0.278 0.000 0.868 209 K CB 1.156 33.853 32.500 0.329 0.000 1.093 209 K HN 0.485 nan 8.250 nan 0.000 0.454 210 A N 6.186 129.134 122.820 0.213 0.000 2.332 210 A HA 0.478 4.800 4.320 0.004 0.000 0.300 210 A C -0.806 176.961 177.584 0.305 0.000 1.153 210 A CA -0.821 51.350 52.037 0.224 0.000 0.764 210 A CB 0.410 19.477 19.000 0.112 0.000 1.174 210 A HN 0.760 nan 8.150 nan 0.000 0.467 211 I N 2.682 123.429 120.570 0.295 0.000 2.321 211 I HA 0.185 4.358 4.170 0.004 0.000 0.291 211 I C -0.378 175.905 176.117 0.276 0.000 0.998 211 I CA -0.601 60.843 61.300 0.240 0.000 1.227 211 I CB 1.121 39.203 38.000 0.136 0.000 1.368 211 I HN 0.764 nan 8.210 nan 0.000 0.466 212 Y N 6.089 126.456 120.300 0.111 0.000 2.442 212 Y HA 0.002 4.555 4.550 0.005 0.000 0.330 212 Y C 1.179 176.993 175.900 -0.143 0.000 1.129 212 Y CA 0.141 58.152 58.100 -0.148 0.000 1.365 212 Y CB 0.755 39.157 38.460 -0.097 0.000 1.233 212 Y HN 0.562 nan 8.280 nan 0.000 0.529 213 Q N 4.397 123.744 119.800 -0.755 0.000 2.319 213 Q HA 0.292 4.634 4.340 0.004 0.000 0.209 213 Q C 0.648 176.270 176.000 -0.629 0.000 0.884 213 Q CA 0.666 56.160 55.803 -0.515 0.000 0.938 213 Q CB 0.983 29.508 28.738 -0.357 0.000 1.098 213 Q HN 1.016 nan 8.270 nan 0.000 0.517 214 G N 0.000 108.060 108.800 -1.234 0.000 5.446 214 G HA2 0.000 3.963 3.960 0.004 0.000 0.244 214 G HA3 0.000 3.963 3.960 0.004 0.000 0.244 214 G CA 0.000 44.648 45.100 -0.753 0.000 0.502 214 G HN 0.000 nan 8.290 nan 0.000 0.925