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 3b59_1_D DATA FIRST_RESID 3 DATA SEQUENCE LSRVTEIRYV GYGVKDFDAE KAFYADVWGL EPVGEDANNA WFKAQGADEH DATA SEQUENCE HVVQLRRADE NRIDVIALAA DSRSDVDALR ASVEAAGCKV ASEPAVLATP DATA SEQUENCE GGGYGFRFFS PDGLLFEVSS DVAKGAKRDL ARWEGVPVKI SHIVLHSPNH DATA SEQUENCE QDXVKFFTDV LGFKVSDWLG DFXCFLRCNS AHHRIAILPG PPCLNHVAYD DATA SEQUENCE XLSVDDXXRG AHRLKVKGID IGWGPGRHTA GNNTFSYFVT PGGFVTEYTS DATA SEQUENCE ELEEVDFDTH QYKVHVPAPX VXDQWGIGTG GPQTLPHPHA NPGLFQTAEA DATA SEQUENCE E 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 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.872 176.870 0.003 0.000 1.165 3 L CA 0.000 54.844 54.840 0.006 0.000 0.813 3 L CB 0.000 42.059 42.059 0.001 0.000 0.961 4 S N 0.829 116.527 115.700 -0.004 0.000 2.508 4 S HA 0.886 5.357 4.470 0.001 0.000 0.284 4 S C -0.573 174.017 174.600 -0.016 0.000 1.192 4 S CA -0.590 57.605 58.200 -0.009 0.000 1.070 4 S CB 1.306 64.506 63.200 0.001 0.000 1.004 4 S HN 0.789 nan 8.310 nan 0.000 0.493 5 R N 0.652 121.131 120.500 -0.036 0.000 2.869 5 R HA 0.731 5.072 4.340 0.001 0.000 0.263 5 R C -1.409 174.837 176.300 -0.091 0.000 1.066 5 R CA -1.145 54.921 56.100 -0.057 0.000 0.960 5 R CB 0.563 30.825 30.300 -0.064 0.000 1.221 5 R HN 0.413 nan 8.270 nan 0.000 0.474 6 V N 1.261 121.101 119.914 -0.123 0.000 2.637 6 V HA 0.085 4.206 4.120 0.001 0.000 0.296 6 V C 1.176 177.097 176.094 -0.288 0.000 1.046 6 V CA 0.649 62.868 62.300 -0.134 0.000 1.066 6 V CB 1.278 33.083 31.823 -0.030 0.000 0.968 6 V HN 1.085 nan 8.190 nan 0.000 0.483 7 T N -0.183 114.256 114.554 -0.193 0.000 2.975 7 T HA 0.354 4.705 4.350 0.001 0.000 0.257 7 T C 0.336 174.938 174.700 -0.163 0.000 1.003 7 T CA -0.091 61.869 62.100 -0.232 0.000 0.932 7 T CB 0.625 69.388 68.868 -0.175 0.000 1.087 7 T HN 0.551 nan 8.240 nan 0.000 0.512 8 E N -0.174 119.981 120.200 -0.075 0.000 2.435 8 E HA 0.487 4.838 4.350 0.001 0.000 0.277 8 E C -1.754 174.888 176.600 0.070 0.000 1.106 8 E CA -0.759 55.639 56.400 -0.003 0.000 0.868 8 E CB 1.579 31.273 29.700 -0.010 0.000 1.454 8 E HN 0.256 nan 8.360 nan 0.000 0.452 9 I N 1.902 122.516 120.570 0.073 0.000 2.377 9 I HA 0.378 4.548 4.170 0.001 0.000 0.293 9 I C 1.521 177.656 176.117 0.029 0.000 0.987 9 I CA -0.296 61.045 61.300 0.068 0.000 1.185 9 I CB 1.494 39.532 38.000 0.064 0.000 1.341 9 I HN 0.314 nan 8.210 nan 0.000 0.455 10 R N 4.352 124.851 120.500 -0.002 0.000 2.038 10 R HA 0.181 4.522 4.340 0.001 0.000 0.214 10 R C -0.638 175.713 176.300 0.085 0.000 1.249 10 R CA 0.768 56.886 56.100 0.029 0.000 1.025 10 R CB 0.357 30.674 30.300 0.028 0.000 0.911 10 R HN 0.675 nan 8.270 nan 0.000 0.456 11 Y N -3.178 117.071 120.300 -0.085 0.000 2.764 11 Y HA 0.613 5.164 4.550 0.001 0.000 0.331 11 Y C -1.415 174.439 175.900 -0.078 0.000 1.280 11 Y CA -1.463 56.593 58.100 -0.073 0.000 1.065 11 Y CB 1.125 39.504 38.460 -0.135 0.000 1.319 11 Y HN -0.300 nan 8.280 nan 0.000 0.453 12 V N 1.195 121.214 119.914 0.175 0.000 2.656 12 V HA 0.798 4.918 4.120 0.001 0.000 0.307 12 V C -0.107 176.018 176.094 0.053 0.000 1.051 12 V CA -0.311 61.923 62.300 -0.109 0.000 0.893 12 V CB 1.750 33.388 31.823 -0.309 0.000 0.999 12 V HN 1.153 nan 8.190 nan 0.000 0.426 13 G N 3.208 111.952 108.800 -0.094 0.000 2.370 13 G HA2 0.624 4.584 3.960 0.001 0.000 0.317 13 G HA3 0.624 4.584 3.960 0.001 0.000 0.317 13 G C -1.456 173.326 174.900 -0.197 0.000 1.162 13 G CA -0.212 44.906 45.100 0.031 0.000 0.922 13 G HN 0.471 nan 8.290 nan 0.000 0.454 14 Y N 0.805 121.049 120.300 -0.093 0.000 2.387 14 Y HA 0.579 5.130 4.550 0.001 0.000 0.336 14 Y C 0.862 176.761 175.900 -0.002 0.000 1.067 14 Y CA -0.854 57.144 58.100 -0.171 0.000 1.114 14 Y CB 2.391 40.565 38.460 -0.477 0.000 1.208 14 Y HN 0.612 nan 8.280 nan 0.000 0.458 15 G N 1.919 110.857 108.800 0.230 0.000 2.377 15 G HA2 0.513 4.474 3.960 0.001 0.000 0.316 15 G HA3 0.513 4.474 3.960 0.001 0.000 0.316 15 G C -1.074 174.024 174.900 0.329 0.000 1.115 15 G CA -0.627 44.603 45.100 0.216 0.000 0.952 15 G HN 0.610 nan 8.290 nan 0.000 0.441 16 V N 1.236 121.347 119.914 0.328 0.000 2.495 16 V HA 0.530 4.651 4.120 0.001 0.000 0.298 16 V C 1.100 177.340 176.094 0.244 0.000 1.031 16 V CA -1.058 61.452 62.300 0.351 0.000 0.871 16 V CB 1.846 33.886 31.823 0.362 0.000 0.988 16 V HN 0.685 nan 8.190 nan 0.000 0.432 17 K N 1.813 122.310 120.400 0.162 0.000 2.025 17 K HA -0.087 4.233 4.320 0.001 0.000 0.207 17 K C 0.939 177.612 176.600 0.122 0.000 1.049 17 K CA 1.596 57.948 56.287 0.109 0.000 0.933 17 K CB 0.099 32.631 32.500 0.054 0.000 0.714 17 K HN 0.893 nan 8.250 nan 0.000 0.438 18 D N 0.709 121.170 120.400 0.101 0.000 2.713 18 D HA -0.029 4.611 4.640 0.001 0.000 0.229 18 D C 0.649 177.032 176.300 0.137 0.000 1.136 18 D CA -0.235 53.818 54.000 0.089 0.000 1.010 18 D CB -0.307 40.503 40.800 0.017 0.000 1.084 18 D HN 0.109 nan 8.370 nan 0.000 0.495 19 F N 1.788 121.763 119.950 0.040 0.000 2.087 19 F HA -0.266 4.262 4.527 0.001 0.000 0.299 19 F C 1.679 177.516 175.800 0.061 0.000 1.100 19 F CA 1.709 59.742 58.000 0.054 0.000 1.226 19 F CB 0.244 39.269 39.000 0.041 0.000 0.983 19 F HN 0.218 nan 8.300 nan 0.000 0.479 20 D N 0.031 120.482 120.400 0.086 0.000 2.178 20 D HA -0.121 4.519 4.640 0.001 0.000 0.202 20 D C 2.316 178.590 176.300 -0.043 0.000 0.974 20 D CA 1.327 55.324 54.000 -0.005 0.000 0.841 20 D CB -0.557 40.290 40.800 0.078 0.000 0.953 20 D HN 0.416 nan 8.370 nan 0.000 0.478 21 A N 1.083 123.886 122.820 -0.028 0.000 1.854 21 A HA -0.154 4.167 4.320 0.001 0.000 0.214 21 A C 2.172 179.716 177.584 -0.066 0.000 1.192 21 A CA 1.451 53.464 52.037 -0.041 0.000 0.611 21 A CB -0.510 18.462 19.000 -0.046 0.000 0.832 21 A HN 0.077 nan 8.150 nan 0.000 0.442 22 E N 0.195 120.338 120.200 -0.095 0.000 2.118 22 E HA -0.218 4.133 4.350 0.001 0.000 0.195 22 E C 1.973 178.536 176.600 -0.062 0.000 0.992 22 E CA 1.801 58.133 56.400 -0.114 0.000 0.804 22 E CB -0.185 29.478 29.700 -0.062 0.000 0.741 22 E HN 0.611 nan 8.360 nan 0.000 0.458 23 K N -0.655 119.659 120.400 -0.143 0.000 2.097 23 K HA -0.074 4.247 4.320 0.001 0.000 0.205 23 K C 1.967 178.553 176.600 -0.024 0.000 1.050 23 K CA 1.138 57.364 56.287 -0.101 0.000 0.938 23 K CB -0.175 32.142 32.500 -0.304 0.000 0.718 23 K HN 0.174 nan 8.250 nan 0.000 0.442 24 A N 0.793 123.596 122.820 -0.029 0.000 1.929 24 A HA -0.112 4.208 4.320 0.001 0.000 0.216 24 A C 1.911 179.466 177.584 -0.048 0.000 1.176 24 A CA 0.992 53.023 52.037 -0.010 0.000 0.628 24 A CB -0.750 18.249 19.000 -0.001 0.000 0.816 24 A HN 0.501 nan 8.150 nan 0.000 0.444 25 F N -0.060 119.747 119.950 -0.239 0.000 2.027 25 F HA -0.306 4.222 4.527 0.001 0.000 0.297 25 F C 2.131 177.702 175.800 -0.382 0.000 1.129 25 F CA 2.169 59.958 58.000 -0.353 0.000 1.195 25 F CB -0.814 37.859 39.000 -0.544 0.000 0.960 25 F HN 0.329 nan 8.300 nan 0.000 0.485 26 Y N -0.191 119.813 120.300 -0.493 0.000 2.274 26 Y HA -0.158 4.392 4.550 0.001 0.000 0.290 26 Y C 2.503 178.120 175.900 -0.472 0.000 1.145 26 Y CA 1.216 58.897 58.100 -0.697 0.000 1.203 26 Y CB -0.726 37.053 38.460 -1.136 0.000 0.984 26 Y HN 0.232 nan 8.280 nan 0.000 0.533 27 A N -0.750 121.965 122.820 -0.175 0.000 1.997 27 A HA -0.025 4.296 4.320 0.001 0.000 0.212 27 A C 1.361 178.928 177.584 -0.028 0.000 1.178 27 A CA 1.245 53.295 52.037 0.021 0.000 0.698 27 A CB -0.052 19.070 19.000 0.204 0.000 0.842 27 A HN 0.280 nan 8.150 nan 0.000 0.458 28 D N -1.044 119.311 120.400 -0.075 0.000 2.389 28 D HA 0.162 4.803 4.640 0.001 0.000 0.206 28 D C 1.396 177.628 176.300 -0.113 0.000 1.055 28 D CA 0.747 54.707 54.000 -0.067 0.000 0.856 28 D CB 0.781 41.560 40.800 -0.036 0.000 0.957 28 D HN 0.279 nan 8.370 nan 0.000 0.509 29 V N -0.875 118.909 119.914 -0.216 0.000 3.029 29 V HA 0.066 4.186 4.120 0.001 0.000 0.230 29 V C 1.803 177.724 176.094 -0.289 0.000 1.254 29 V CA -0.208 61.942 62.300 -0.249 0.000 1.276 29 V CB 0.306 31.963 31.823 -0.277 0.000 1.080 29 V HN 0.246 nan 8.190 nan 0.000 0.495 30 W N 1.499 122.305 121.300 -0.823 0.000 2.467 30 W HA 0.156 4.817 4.660 0.001 0.000 0.275 30 W C 1.525 177.877 176.519 -0.279 0.000 1.239 30 W CA 1.307 58.233 57.345 -0.698 0.000 1.266 30 W CB 0.472 29.277 29.460 -1.092 0.000 1.112 30 W HN 0.498 nan 8.180 nan 0.000 0.576 31 G N 0.693 109.391 108.800 -0.169 0.000 2.144 31 G HA2 -0.244 3.717 3.960 0.001 0.000 0.218 31 G HA3 -0.244 3.717 3.960 0.001 0.000 0.218 31 G C -0.135 174.731 174.900 -0.058 0.000 0.988 31 G CA -0.100 44.907 45.100 -0.155 0.000 0.659 31 G HN 0.127 nan 8.290 nan 0.000 0.522 32 L N -0.075 121.172 121.223 0.039 0.000 2.421 32 L HA 0.726 5.066 4.340 0.001 0.000 0.263 32 L C 0.480 177.464 176.870 0.190 0.000 1.122 32 L CA -0.801 54.127 54.840 0.146 0.000 0.804 32 L CB 1.260 43.456 42.059 0.230 0.000 1.150 32 L HN 0.143 nan 8.230 nan 0.000 0.457 33 E N 2.233 122.563 120.200 0.217 0.000 2.158 33 E HA 0.351 4.701 4.350 0.001 0.000 0.271 33 E C -2.489 174.250 176.600 0.231 0.000 0.911 33 E CA -2.243 54.271 56.400 0.191 0.000 0.767 33 E CB 1.495 31.251 29.700 0.094 0.000 1.120 33 E HN 0.102 nan 8.360 nan 0.000 0.405 34 P HA -0.083 nan 4.420 nan 0.000 0.262 34 P C -0.147 177.108 177.300 -0.075 0.000 1.182 34 P CA 0.204 63.288 63.100 -0.027 0.000 0.761 34 P CB 0.869 32.587 31.700 0.031 0.000 0.795 35 V N 2.752 122.572 119.914 -0.155 0.000 2.806 35 V HA 0.370 4.491 4.120 0.001 0.000 0.239 35 V C 1.031 177.087 176.094 -0.064 0.000 1.113 35 V CA 1.458 63.696 62.300 -0.104 0.000 1.137 35 V CB -0.120 31.626 31.823 -0.128 0.000 0.865 35 V HN 0.728 nan 8.190 nan 0.000 0.482 36 G N -0.818 107.999 108.800 0.028 0.000 2.695 36 G HA2 0.739 4.699 3.960 0.001 0.000 0.290 36 G HA3 0.739 4.699 3.960 0.001 0.000 0.290 36 G C -1.670 173.440 174.900 0.350 0.000 1.410 36 G CA -0.231 44.968 45.100 0.165 0.000 0.844 36 G HN 0.127 nan 8.290 nan 0.000 0.478 37 E N -0.879 119.519 120.200 0.329 0.000 2.388 37 E HA 0.430 4.780 4.350 0.001 0.000 0.280 37 E C -1.533 175.216 176.600 0.247 0.000 1.019 37 E CA -0.674 55.883 56.400 0.260 0.000 0.806 37 E CB 2.913 32.686 29.700 0.122 0.000 1.246 37 E HN 0.746 nan 8.360 nan 0.000 0.443 38 D N -0.524 119.996 120.400 0.199 0.000 3.103 38 D HA 0.437 5.077 4.640 0.001 0.000 0.337 38 D C 0.251 176.604 176.300 0.088 0.000 1.356 38 D CA -0.186 53.898 54.000 0.139 0.000 0.951 38 D CB -0.085 40.814 40.800 0.165 0.000 1.438 38 D HN 0.347 nan 8.370 nan 0.000 0.562 39 A N -0.854 121.987 122.820 0.033 0.000 1.929 39 A HA 0.014 4.335 4.320 0.001 0.000 0.216 39 A C 1.081 178.576 177.584 -0.149 0.000 1.176 39 A CA 1.083 53.112 52.037 -0.012 0.000 0.628 39 A CB -0.597 18.390 19.000 -0.022 0.000 0.816 39 A HN 0.501 nan 8.150 nan 0.000 0.444 40 N N 0.021 118.589 118.700 -0.219 0.000 2.299 40 N HA 0.147 4.887 4.740 0.001 0.000 0.246 40 N C -1.023 174.193 175.510 -0.489 0.000 1.254 40 N CA -0.057 52.684 53.050 -0.515 0.000 0.879 40 N CB 0.489 38.774 38.487 -0.337 0.000 1.214 40 N HN 0.345 nan 8.380 nan 0.000 0.510 41 N N 0.720 119.284 118.700 -0.228 0.000 2.416 41 N HA 0.640 5.380 4.740 0.001 0.000 0.276 41 N C -1.387 173.957 175.510 -0.276 0.000 1.261 41 N CA -0.383 52.482 53.050 -0.309 0.000 0.790 41 N CB 2.822 40.977 38.487 -0.554 0.000 1.554 41 N HN 0.011 nan 8.380 nan 0.000 0.481 42 A N 0.859 123.289 122.820 -0.651 0.000 2.500 42 A HA 0.507 4.828 4.320 0.001 0.000 0.291 42 A C -1.854 175.242 177.584 -0.813 0.000 1.048 42 A CA -0.745 50.966 52.037 -0.544 0.000 0.791 42 A CB 1.053 19.945 19.000 -0.178 0.000 1.309 42 A HN 0.495 nan 8.150 nan 0.000 0.397 43 W N 1.813 122.834 121.300 -0.464 0.000 2.551 43 W HA 0.711 5.372 4.660 0.001 0.000 0.330 43 W C -1.282 174.806 176.519 -0.718 0.000 1.063 43 W CA -0.528 56.560 57.345 -0.428 0.000 1.222 43 W CB 1.712 30.917 29.460 -0.425 0.000 1.349 43 W HN 0.567 nan 8.180 nan 0.000 0.536 44 F N 1.246 121.292 119.950 0.160 0.000 2.576 44 F HA 0.424 4.951 4.527 0.001 0.000 0.313 44 F C 0.091 175.970 175.800 0.133 0.000 1.078 44 F CA -1.115 56.943 58.000 0.096 0.000 0.921 44 F CB 2.262 41.255 39.000 -0.011 0.000 1.232 44 F HN 0.018 nan 8.300 nan 0.000 0.459 45 K N 1.455 122.021 120.400 0.276 0.000 2.318 45 K HA 0.864 5.185 4.320 0.001 0.000 0.249 45 K C -1.264 175.447 176.600 0.185 0.000 0.942 45 K CA -0.799 55.597 56.287 0.181 0.000 0.808 45 K CB 1.914 34.451 32.500 0.061 0.000 1.189 45 K HN 0.768 nan 8.250 nan 0.000 0.428 46 A N 3.038 125.962 122.820 0.174 0.000 2.328 46 A HA 0.169 4.489 4.320 0.001 0.000 0.284 46 A C 0.598 178.235 177.584 0.090 0.000 1.160 46 A CA -0.296 51.839 52.037 0.162 0.000 0.818 46 A CB 0.741 19.862 19.000 0.202 0.000 1.087 46 A HN 0.956 nan 8.150 nan 0.000 0.504 47 Q N 2.184 122.019 119.800 0.058 0.000 2.291 47 Q HA -0.104 4.237 4.340 0.001 0.000 0.206 47 Q C 1.567 177.578 176.000 0.017 0.000 0.976 47 Q CA 1.366 57.186 55.803 0.028 0.000 0.875 47 Q CB 0.087 28.828 28.738 0.006 0.000 0.927 47 Q HN 0.910 nan 8.270 nan 0.000 0.450 48 G N -0.342 108.470 108.800 0.020 0.000 3.088 48 G HA2 0.418 4.379 3.960 0.001 0.000 0.217 48 G HA3 0.418 4.379 3.960 0.001 0.000 0.217 48 G C -0.059 174.852 174.900 0.020 0.000 1.159 48 G CA 0.318 45.424 45.100 0.010 0.000 0.760 48 G HN 0.269 nan 8.290 nan 0.000 0.550 49 A N 0.554 123.395 122.820 0.034 0.000 2.413 49 A HA 0.571 4.891 4.320 0.001 0.000 0.307 49 A C 0.298 177.904 177.584 0.036 0.000 1.087 49 A CA -0.302 51.757 52.037 0.036 0.000 0.750 49 A CB 1.319 20.349 19.000 0.050 0.000 1.296 49 A HN 0.081 nan 8.150 nan 0.000 0.423 50 D N 0.169 120.589 120.400 0.033 0.000 2.339 50 D HA 0.071 4.712 4.640 0.001 0.000 0.217 50 D C 0.303 176.635 176.300 0.053 0.000 1.050 50 D CA -0.030 53.992 54.000 0.035 0.000 0.856 50 D CB 0.005 40.823 40.800 0.031 0.000 0.922 50 D HN 0.458 nan 8.370 nan 0.000 0.518 51 E N 0.866 121.101 120.200 0.059 0.000 2.493 51 E HA -0.132 4.218 4.350 0.001 0.000 0.255 51 E C 1.288 177.945 176.600 0.095 0.000 0.999 51 E CA 0.097 56.544 56.400 0.078 0.000 0.934 51 E CB 0.134 29.875 29.700 0.069 0.000 0.940 51 E HN 0.195 nan 8.360 nan 0.000 0.473 52 H N 5.008 124.114 119.070 0.061 0.000 2.292 52 H HA -0.205 4.352 4.556 0.001 0.000 0.292 52 H C 0.199 175.636 175.328 0.181 0.000 1.100 52 H CA 2.385 58.497 56.048 0.107 0.000 1.238 52 H CB 0.221 30.070 29.762 0.144 0.000 1.355 52 H HN 0.752 nan 8.280 nan 0.000 0.484 53 H N -2.538 116.589 119.070 0.096 0.000 3.038 53 H HA 0.288 4.845 4.556 0.001 0.000 0.362 53 H C 0.325 175.754 175.328 0.169 0.000 1.167 53 H CA -0.019 56.077 56.048 0.080 0.000 1.197 53 H CB 1.084 30.904 29.762 0.097 0.000 1.840 53 H HN 0.051 nan 8.280 nan 0.000 0.540 54 V N 0.143 120.176 119.914 0.198 0.000 3.645 54 V HA 0.380 4.500 4.120 0.001 0.000 0.275 54 V C 0.031 176.310 176.094 0.307 0.000 1.356 54 V CA 0.061 62.495 62.300 0.223 0.000 1.051 54 V CB 0.321 32.288 31.823 0.240 0.000 0.828 54 V HN 0.309 nan 8.190 nan 0.000 0.441 55 V N 0.994 121.098 119.914 0.317 0.000 2.760 55 V HA 0.549 4.670 4.120 0.001 0.000 0.309 55 V C -1.141 175.117 176.094 0.274 0.000 1.077 55 V CA -0.358 62.100 62.300 0.264 0.000 0.910 55 V CB 2.035 33.828 31.823 -0.049 0.000 1.008 55 V HN 0.503 nan 8.190 nan 0.000 0.424 56 Q N 3.850 123.785 119.800 0.225 0.000 2.304 56 Q HA 0.644 4.985 4.340 0.001 0.000 0.270 56 Q C -1.999 174.027 176.000 0.043 0.000 1.035 56 Q CA -0.557 55.245 55.803 -0.001 0.000 0.781 56 Q CB 2.206 30.936 28.738 -0.012 0.000 1.261 56 Q HN 0.696 nan 8.270 nan 0.000 0.444 57 L N 3.077 124.276 121.223 -0.041 0.000 2.325 57 L HA 0.666 5.006 4.340 0.001 0.000 0.278 57 L C -0.228 176.755 176.870 0.188 0.000 1.023 57 L CA -0.747 54.182 54.840 0.149 0.000 0.811 57 L CB 1.900 44.063 42.059 0.172 0.000 1.249 57 L HN 0.464 nan 8.230 nan 0.000 0.431 58 R N 2.812 123.449 120.500 0.227 0.000 2.476 58 R HA 0.363 4.703 4.340 0.001 0.000 0.305 58 R C -0.565 175.756 176.300 0.035 0.000 0.965 58 R CA -0.799 55.334 56.100 0.055 0.000 0.867 58 R CB 1.592 31.902 30.300 0.016 0.000 1.176 58 R HN 0.619 nan 8.270 nan 0.000 0.447 59 R N 3.005 123.260 120.500 -0.409 0.000 2.484 59 R HA 0.278 4.618 4.340 0.001 0.000 0.293 59 R C -1.247 174.986 176.300 -0.113 0.000 1.023 59 R CA 0.618 56.476 56.100 -0.403 0.000 1.037 59 R CB 0.635 30.468 30.300 -0.779 0.000 0.951 59 R HN 0.707 nan 8.270 nan 0.000 0.418 60 A N 3.183 126.011 122.820 0.013 0.000 2.593 60 A HA 0.275 4.596 4.320 0.001 0.000 0.290 60 A C -0.535 177.074 177.584 0.041 0.000 1.126 60 A CA -0.816 51.239 52.037 0.030 0.000 0.695 60 A CB 1.487 20.531 19.000 0.072 0.000 1.290 60 A HN 0.782 nan 8.150 nan 0.000 0.414 61 D N -0.125 120.295 120.400 0.033 0.000 2.333 61 D HA 0.083 4.723 4.640 0.001 0.000 0.208 61 D C 0.186 176.508 176.300 0.037 0.000 0.984 61 D CA 1.102 55.120 54.000 0.029 0.000 0.873 61 D CB 0.768 41.579 40.800 0.019 0.000 0.935 61 D HN 0.619 nan 8.370 nan 0.000 0.521 62 E N 0.216 120.449 120.200 0.054 0.000 2.356 62 E HA 0.231 4.582 4.350 0.001 0.000 0.275 62 E C -1.258 175.403 176.600 0.101 0.000 0.904 62 E CA -0.747 55.687 56.400 0.057 0.000 0.757 62 E CB 1.418 31.144 29.700 0.044 0.000 1.232 62 E HN -0.270 nan 8.360 nan 0.000 0.442 63 N N 2.343 121.102 118.700 0.098 0.000 2.518 63 N HA 0.313 5.054 4.740 0.001 0.000 0.266 63 N C -0.722 174.936 175.510 0.246 0.000 1.196 63 N CA 0.235 53.400 53.050 0.192 0.000 0.947 63 N CB 0.586 39.059 38.487 -0.023 0.000 1.098 63 N HN 0.499 nan 8.380 nan 0.000 0.450 64 R N 0.140 120.882 120.500 0.402 0.000 2.780 64 R HA 0.373 4.713 4.340 0.001 0.000 0.280 64 R C -1.721 174.709 176.300 0.217 0.000 1.016 64 R CA -0.793 55.475 56.100 0.281 0.000 0.854 64 R CB 0.431 30.817 30.300 0.144 0.000 1.293 64 R HN 0.163 nan 8.270 nan 0.000 0.483 65 I N 2.751 123.360 120.570 0.064 0.000 2.287 65 I HA 0.135 4.305 4.170 0.001 0.000 0.290 65 I C 0.284 176.321 176.117 -0.133 0.000 1.069 65 I CA -0.223 60.996 61.300 -0.135 0.000 1.237 65 I CB 0.756 38.640 38.000 -0.194 0.000 1.418 65 I HN 0.691 nan 8.210 nan 0.000 0.481 66 D N 4.241 124.572 120.400 -0.116 0.000 2.097 66 D HA -0.062 4.579 4.640 0.001 0.000 0.195 66 D C 0.718 176.928 176.300 -0.151 0.000 0.989 66 D CA 1.535 55.492 54.000 -0.073 0.000 0.827 66 D CB 0.740 41.531 40.800 -0.014 0.000 0.966 66 D HN 0.299 nan 8.370 nan 0.000 0.456 67 V N -0.337 119.436 119.914 -0.235 0.000 3.204 67 V HA 0.337 4.458 4.120 0.001 0.000 0.298 67 V C -1.733 174.074 176.094 -0.478 0.000 1.328 67 V CA -0.790 61.298 62.300 -0.353 0.000 1.035 67 V CB 2.493 34.155 31.823 -0.269 0.000 1.095 67 V HN -0.098 nan 8.190 nan 0.000 0.442 68 I N 4.763 124.958 120.570 -0.625 0.000 2.464 68 I HA 0.585 4.756 4.170 0.001 0.000 0.277 68 I C 0.282 176.118 176.117 -0.467 0.000 1.040 68 I CA -0.534 60.416 61.300 -0.582 0.000 1.153 68 I CB 1.593 39.143 38.000 -0.750 0.000 1.274 68 I HN 0.736 nan 8.210 nan 0.000 0.469 69 A N 8.062 130.530 122.820 -0.587 0.000 2.302 69 A HA 0.713 5.033 4.320 0.001 0.000 0.295 69 A C -0.221 177.222 177.584 -0.236 0.000 1.235 69 A CA -0.255 51.474 52.037 -0.514 0.000 0.876 69 A CB 0.386 18.804 19.000 -0.970 0.000 1.133 69 A HN 0.688 nan 8.150 nan 0.000 0.533 70 L N 1.515 122.694 121.223 -0.073 0.000 2.416 70 L HA 0.789 5.129 4.340 0.001 0.000 0.263 70 L C 0.600 177.481 176.870 0.017 0.000 1.065 70 L CA -0.712 54.153 54.840 0.042 0.000 0.798 70 L CB 1.566 43.719 42.059 0.158 0.000 1.267 70 L HN 0.706 nan 8.230 nan 0.000 0.467 71 A N 0.412 123.255 122.820 0.039 0.000 2.365 71 A HA 0.868 5.189 4.320 0.001 0.000 0.318 71 A C -0.835 176.762 177.584 0.022 0.000 1.091 71 A CA -0.433 51.621 52.037 0.029 0.000 0.763 71 A CB 1.627 20.641 19.000 0.023 0.000 1.248 71 A HN 0.739 nan 8.150 nan 0.000 0.442 72 A N 1.171 124.012 122.820 0.037 0.000 2.380 72 A HA 0.626 4.946 4.320 0.001 0.000 0.315 72 A C 0.137 177.738 177.584 0.028 0.000 1.101 72 A CA -0.326 51.730 52.037 0.031 0.000 0.771 72 A CB 0.949 19.992 19.000 0.073 0.000 1.287 72 A HN 0.792 nan 8.150 nan 0.000 0.436 73 D N -0.148 120.256 120.400 0.006 0.000 2.178 73 D HA 0.073 4.714 4.640 0.001 0.000 0.202 73 D C 0.714 177.028 176.300 0.023 0.000 0.974 73 D CA 2.202 56.203 54.000 0.002 0.000 0.841 73 D CB 0.294 41.081 40.800 -0.022 0.000 0.953 73 D HN 0.441 nan 8.370 nan 0.000 0.478 74 S N -2.226 113.501 115.700 0.045 0.000 2.625 74 S HA 0.350 4.820 4.470 0.001 0.000 0.271 74 S C 0.297 174.956 174.600 0.099 0.000 1.161 74 S CA -0.869 57.362 58.200 0.051 0.000 0.820 74 S CB 1.423 64.636 63.200 0.021 0.000 1.137 74 S HN -0.034 nan 8.310 nan 0.000 0.470 75 R N 1.089 121.632 120.500 0.071 0.000 2.083 75 R HA -0.081 4.259 4.340 0.001 0.000 0.237 75 R C 2.331 178.710 176.300 0.132 0.000 1.137 75 R CA 2.823 58.979 56.100 0.093 0.000 0.951 75 R CB -0.746 29.431 30.300 -0.205 0.000 0.851 75 R HN 0.724 nan 8.270 nan 0.000 0.434 76 S N 0.406 116.134 115.700 0.046 0.000 2.356 76 S HA -0.180 4.291 4.470 0.001 0.000 0.223 76 S C 1.590 176.229 174.600 0.065 0.000 1.032 76 S CA 1.454 59.681 58.200 0.044 0.000 1.005 76 S CB -0.537 62.669 63.200 0.010 0.000 0.867 76 S HN 0.356 nan 8.310 nan 0.000 0.449 77 D N 1.440 121.876 120.400 0.060 0.000 2.133 77 D HA -0.114 4.526 4.640 0.001 0.000 0.192 77 D C 2.169 178.525 176.300 0.093 0.000 1.001 77 D CA 1.623 55.657 54.000 0.057 0.000 0.844 77 D CB -0.537 40.291 40.800 0.047 0.000 0.944 77 D HN 0.347 nan 8.370 nan 0.000 0.447 78 V N 1.972 121.978 119.914 0.153 0.000 2.255 78 V HA -0.243 3.878 4.120 0.001 0.000 0.247 78 V C 2.060 178.239 176.094 0.141 0.000 1.051 78 V CA 1.943 64.370 62.300 0.211 0.000 1.018 78 V CB -0.440 31.553 31.823 0.283 0.000 0.641 78 V HN 0.110 nan 8.190 nan 0.000 0.445 79 D N 0.235 120.704 120.400 0.114 0.000 2.123 79 D HA -0.154 4.486 4.640 0.001 0.000 0.196 79 D C 2.240 178.514 176.300 -0.042 0.000 0.992 79 D CA 1.644 55.644 54.000 0.001 0.000 0.833 79 D CB -0.362 40.470 40.800 0.053 0.000 0.954 79 D HN 0.452 nan 8.370 nan 0.000 0.455 80 A N 1.394 124.215 122.820 0.002 0.000 1.859 80 A HA -0.195 4.126 4.320 0.001 0.000 0.217 80 A C 2.443 180.009 177.584 -0.029 0.000 1.198 80 A CA 1.282 53.310 52.037 -0.014 0.000 0.629 80 A CB -1.037 17.965 19.000 0.002 0.000 0.830 80 A HN 0.224 nan 8.150 nan 0.000 0.446 81 L N -1.204 120.028 121.223 0.014 0.000 2.191 81 L HA -0.189 4.151 4.340 0.001 0.000 0.212 81 L C 2.732 179.607 176.870 0.009 0.000 1.103 81 L CA 1.564 56.427 54.840 0.038 0.000 0.769 81 L CB -0.431 41.717 42.059 0.148 0.000 0.908 81 L HN 0.454 nan 8.230 nan 0.000 0.438 82 R N 0.844 121.244 120.500 -0.168 0.000 2.092 82 R HA -0.109 4.232 4.340 0.001 0.000 0.231 82 R C 2.133 178.243 176.300 -0.317 0.000 1.119 82 R CA 1.742 57.469 56.100 -0.621 0.000 0.970 82 R CB -0.509 29.232 30.300 -0.932 0.000 0.864 82 R HN 0.270 nan 8.270 nan 0.000 0.440 83 A N -0.790 121.915 122.820 -0.191 0.000 1.930 83 A HA -0.036 4.285 4.320 0.001 0.000 0.215 83 A C 2.242 179.769 177.584 -0.095 0.000 1.176 83 A CA 1.438 53.401 52.037 -0.122 0.000 0.632 83 A CB -0.842 18.107 19.000 -0.085 0.000 0.819 83 A HN 0.444 nan 8.150 nan 0.000 0.445 84 S N -0.583 115.062 115.700 -0.093 0.000 2.399 84 S HA -0.103 4.367 4.470 0.001 0.000 0.231 84 S C 1.792 176.324 174.600 -0.113 0.000 1.022 84 S CA 1.588 59.733 58.200 -0.091 0.000 0.983 84 S CB -0.326 62.817 63.200 -0.095 0.000 0.803 84 S HN 0.274 nan 8.310 nan 0.000 0.480 85 V N 1.118 120.945 119.914 -0.145 0.000 2.535 85 V HA -0.001 4.120 4.120 0.001 0.000 0.246 85 V C 2.476 178.520 176.094 -0.083 0.000 1.045 85 V CA 1.759 63.945 62.300 -0.190 0.000 1.058 85 V CB -0.655 30.940 31.823 -0.380 0.000 0.689 85 V HN 0.465 nan 8.190 nan 0.000 0.461 86 E N 1.368 121.521 120.200 -0.078 0.000 2.058 86 E HA -0.229 4.121 4.350 0.001 0.000 0.194 86 E C 2.139 178.730 176.600 -0.015 0.000 0.997 86 E CA 1.988 58.365 56.400 -0.038 0.000 0.801 86 E CB -0.495 29.169 29.700 -0.061 0.000 0.746 86 E HN 0.495 nan 8.360 nan 0.000 0.450 87 A N 0.685 123.491 122.820 -0.024 0.000 1.902 87 A HA -0.036 4.284 4.320 0.001 0.000 0.217 87 A C 2.416 180.009 177.584 0.015 0.000 1.181 87 A CA 2.048 54.080 52.037 -0.008 0.000 0.623 87 A CB -1.030 17.959 19.000 -0.018 0.000 0.818 87 A HN 0.399 nan 8.150 nan 0.000 0.443 88 A N -1.768 121.071 122.820 0.032 0.000 2.172 88 A HA 0.335 4.656 4.320 0.001 0.000 0.216 88 A C 1.859 179.490 177.584 0.079 0.000 1.154 88 A CA 1.511 53.599 52.037 0.085 0.000 0.701 88 A CB -1.022 18.094 19.000 0.194 0.000 0.789 88 A HN 2.027 nan 8.150 nan 0.000 0.465 89 G N -2.349 106.484 108.800 0.056 0.000 2.140 89 G HA2 -0.217 3.744 3.960 0.001 0.000 0.211 89 G HA3 -0.217 3.744 3.960 0.001 0.000 0.211 89 G C 0.117 175.063 174.900 0.076 0.000 1.013 89 G CA -0.107 45.024 45.100 0.052 0.000 0.705 89 G HN 0.585 nan 8.290 nan 0.000 0.508 90 C N 0.082 119.442 119.300 0.099 0.000 2.604 90 C HA 0.544 5.005 4.460 0.001 0.000 0.396 90 C C 1.249 176.383 174.990 0.240 0.000 1.282 90 C CA -0.238 58.889 59.018 0.180 0.000 2.292 90 C CB 1.178 29.028 27.740 0.184 0.000 2.633 90 C HN 0.609 nan 8.230 nan 0.000 0.620 91 K N 2.128 122.750 120.400 0.370 0.000 2.220 91 K HA 0.344 4.664 4.320 0.001 0.000 0.283 91 K C -0.458 176.417 176.600 0.458 0.000 1.098 91 K CA -0.217 56.302 56.287 0.387 0.000 0.928 91 K CB 0.049 32.808 32.500 0.432 0.000 1.214 91 K HN 0.554 nan 8.250 nan 0.000 0.442 92 V N 3.572 123.680 119.914 0.323 0.000 2.872 92 V HA 0.008 4.128 4.120 0.001 0.000 0.307 92 V C 1.126 177.370 176.094 0.249 0.000 1.072 92 V CA 0.862 63.351 62.300 0.315 0.000 1.148 92 V CB 1.107 33.065 31.823 0.224 0.000 0.954 92 V HN 0.979 nan 8.190 nan 0.000 0.490 93 A N 3.132 126.053 122.820 0.168 0.000 2.390 93 A HA 0.543 4.863 4.320 0.001 0.000 0.225 93 A C 0.680 178.317 177.584 0.088 0.000 1.232 93 A CA 0.152 52.242 52.037 0.088 0.000 0.964 93 A CB 0.480 19.392 19.000 -0.148 0.000 1.064 93 A HN 0.704 nan 8.150 nan 0.000 0.525 94 S N 0.461 116.242 115.700 0.135 0.000 2.537 94 S HA 0.459 4.929 4.470 0.001 0.000 0.270 94 S C -1.676 173.018 174.600 0.157 0.000 1.142 94 S CA -0.790 57.483 58.200 0.122 0.000 0.870 94 S CB 1.572 64.827 63.200 0.092 0.000 1.112 94 S HN 0.291 nan 8.310 nan 0.000 0.466 95 E N 1.935 122.182 120.200 0.077 0.000 2.266 95 E HA 0.395 4.746 4.350 0.001 0.000 0.277 95 E C -2.614 173.972 176.600 -0.024 0.000 1.018 95 E CA -2.612 53.793 56.400 0.009 0.000 0.840 95 E CB 0.202 29.902 29.700 -0.001 0.000 1.082 95 E HN 0.220 nan 8.360 nan 0.000 0.395 96 P HA 0.047 nan 4.420 nan 0.000 0.261 96 P C -1.048 176.065 177.300 -0.311 0.000 1.158 96 P CA 0.835 63.740 63.100 -0.323 0.000 0.758 96 P CB 0.376 31.886 31.700 -0.318 0.000 0.763 97 A N 2.108 124.626 122.820 -0.503 0.000 2.549 97 A HA 0.414 4.735 4.320 0.001 0.000 0.297 97 A C -0.436 177.193 177.584 0.075 0.000 0.983 97 A CA -0.601 51.429 52.037 -0.011 0.000 0.654 97 A CB 0.228 19.268 19.000 0.067 0.000 1.319 97 A HN 0.453 nan 8.150 nan 0.000 0.428 98 V N -0.205 119.855 119.914 0.243 0.000 2.681 98 V HA 0.340 4.460 4.120 0.001 0.000 0.306 98 V C 0.192 176.335 176.094 0.080 0.000 1.077 98 V CA 0.373 62.773 62.300 0.166 0.000 1.224 98 V CB -0.809 31.085 31.823 0.118 0.000 0.879 98 V HN 0.733 nan 8.190 nan 0.000 0.494 99 L N 4.413 125.673 121.223 0.062 0.000 2.312 99 L HA 0.608 4.949 4.340 0.001 0.000 0.281 99 L C 1.297 178.176 176.870 0.015 0.000 1.070 99 L CA -0.109 54.754 54.840 0.039 0.000 0.805 99 L CB 1.312 43.400 42.059 0.048 0.000 1.174 99 L HN 0.829 nan 8.230 nan 0.000 0.434 100 A N 1.268 124.095 122.820 0.013 0.000 2.238 100 A HA 0.096 4.416 4.320 0.001 0.000 0.208 100 A C 1.009 178.567 177.584 -0.044 0.000 1.177 100 A CA 0.100 52.130 52.037 -0.011 0.000 0.804 100 A CB -0.654 18.349 19.000 0.005 0.000 0.823 100 A HN 0.767 nan 8.150 nan 0.000 0.482 101 T N -0.755 113.781 114.554 -0.030 0.000 2.868 101 T HA 0.444 4.795 4.350 0.001 0.000 0.292 101 T C -2.707 171.847 174.700 -0.243 0.000 1.028 101 T CA -1.744 60.311 62.100 -0.075 0.000 1.059 101 T CB 0.263 69.167 68.868 0.060 0.000 0.991 101 T HN 0.012 nan 8.240 nan 0.000 0.531 102 P HA 0.210 nan 4.420 nan 0.000 0.263 102 P C 1.207 178.114 177.300 -0.654 0.000 1.175 102 P CA 1.355 64.037 63.100 -0.697 0.000 0.761 102 P CB -0.056 30.932 31.700 -1.185 0.000 0.794 103 G N 1.705 110.012 108.800 -0.822 0.000 2.253 103 G HA2 -0.073 3.887 3.960 0.001 0.000 0.251 103 G HA3 -0.073 3.887 3.960 0.001 0.000 0.251 103 G C 0.739 175.468 174.900 -0.285 0.000 0.998 103 G CA 0.207 44.837 45.100 -0.784 0.000 0.621 103 G HN 1.013 nan 8.290 nan 0.000 0.524 104 G N -0.465 108.216 108.800 -0.197 0.000 2.575 104 G HA2 0.407 4.368 3.960 0.001 0.000 0.267 104 G HA3 0.407 4.368 3.960 0.001 0.000 0.267 104 G C 1.240 176.137 174.900 -0.006 0.000 1.264 104 G CA 1.625 46.679 45.100 -0.076 0.000 0.935 104 G HN 2.883 nan 8.290 nan 0.000 0.568 105 G N -2.998 105.825 108.800 0.039 0.000 2.462 105 G HA2 0.477 4.437 3.960 0.001 0.000 0.685 105 G HA3 0.477 4.437 3.960 0.001 0.000 0.685 105 G C -0.919 174.083 174.900 0.169 0.000 1.295 105 G CA 0.266 45.423 45.100 0.095 0.000 0.941 105 G HN 2.275 nan 8.290 nan 0.000 0.554 106 Y N 1.088 121.416 120.300 0.047 0.000 2.326 106 Y HA 0.681 5.232 4.550 0.001 0.000 0.331 106 Y C 0.480 176.440 175.900 0.100 0.000 0.962 106 Y CA 0.653 58.792 58.100 0.064 0.000 1.167 106 Y CB 1.364 39.854 38.460 0.051 0.000 1.148 106 Y HN 1.657 nan 8.280 nan 0.000 0.463 107 G N 4.505 113.148 108.800 -0.262 0.000 2.495 107 G HA2 0.476 4.436 3.960 0.001 0.000 0.294 107 G HA3 0.476 4.436 3.960 0.001 0.000 0.294 107 G C -2.092 172.802 174.900 -0.010 0.000 1.397 107 G CA -0.667 44.365 45.100 -0.113 0.000 0.790 107 G HN 0.806 nan 8.290 nan 0.000 0.486 108 F N -1.183 118.693 119.950 -0.123 0.000 2.629 108 F HA 0.916 5.443 4.527 0.001 0.000 0.316 108 F C -0.555 175.243 175.800 -0.002 0.000 1.081 108 F CA -1.531 56.432 58.000 -0.062 0.000 0.954 108 F CB 1.745 40.722 39.000 -0.039 0.000 1.337 108 F HN 0.476 nan 8.300 nan 0.000 0.474 109 R N 1.763 122.211 120.500 -0.086 0.000 2.599 109 R HA 0.673 5.013 4.340 0.001 0.000 0.295 109 R C -1.711 174.510 176.300 -0.130 0.000 0.963 109 R CA -0.790 55.129 56.100 -0.302 0.000 0.883 109 R CB 2.264 32.404 30.300 -0.266 0.000 1.171 109 R HN 0.781 nan 8.270 nan 0.000 0.450 110 F N -0.378 119.402 119.950 -0.282 0.000 2.643 110 F HA 0.635 5.162 4.527 0.001 0.000 0.314 110 F C -1.489 174.181 175.800 -0.215 0.000 1.096 110 F CA -1.597 56.320 58.000 -0.140 0.000 0.953 110 F CB 0.878 39.963 39.000 0.142 0.000 1.345 110 F HN 0.169 nan 8.300 nan 0.000 0.468 111 F N 1.407 121.551 119.950 0.324 0.000 2.397 111 F HA 0.599 5.127 4.527 0.001 0.000 0.331 111 F C 0.777 176.772 175.800 0.326 0.000 1.090 111 F CA -0.555 57.547 58.000 0.171 0.000 1.065 111 F CB 1.778 40.882 39.000 0.173 0.000 1.184 111 F HN 0.736 nan 8.300 nan 0.000 0.499 112 S N 1.857 117.764 115.700 0.344 0.000 2.645 112 S HA 0.322 4.793 4.470 0.001 0.000 0.266 112 S C -2.050 172.535 174.600 -0.026 0.000 1.258 112 S CA -1.114 57.115 58.200 0.047 0.000 0.990 112 S CB 1.228 64.465 63.200 0.061 0.000 0.967 112 S HN 0.380 nan 8.310 nan 0.000 0.556 113 P HA -0.095 nan 4.420 nan 0.000 0.218 113 P C 0.105 177.489 177.300 0.140 0.000 1.146 113 P CA 1.353 64.438 63.100 -0.025 0.000 0.820 113 P CB -0.077 31.523 31.700 -0.167 0.000 0.778 114 D N -2.856 117.547 120.400 0.004 0.000 2.339 114 D HA 0.204 4.844 4.640 0.001 0.000 0.217 114 D C 1.468 177.548 176.300 -0.367 0.000 1.050 114 D CA 0.827 54.813 54.000 -0.023 0.000 0.856 114 D CB -0.309 40.506 40.800 0.025 0.000 0.922 114 D HN 0.101 nan 8.370 nan 0.000 0.518 115 G N 0.065 108.375 108.800 -0.817 0.000 2.159 115 G HA2 -0.234 3.727 3.960 0.001 0.000 0.227 115 G HA3 -0.234 3.727 3.960 0.001 0.000 0.227 115 G C -0.143 174.430 174.900 -0.545 0.000 0.986 115 G CA -0.423 43.712 45.100 -1.609 0.000 0.651 115 G HN 0.173 nan 8.290 nan 0.000 0.523 116 L N 0.568 121.688 121.223 -0.171 0.000 2.326 116 L HA 0.668 5.008 4.340 0.001 0.000 0.278 116 L C 0.594 177.439 176.870 -0.042 0.000 1.092 116 L CA -0.835 53.946 54.840 -0.098 0.000 0.810 116 L CB 1.357 43.346 42.059 -0.117 0.000 1.153 116 L HN 0.221 nan 8.230 nan 0.000 0.439 117 L N 4.317 125.454 121.223 -0.143 0.000 2.325 117 L HA 0.390 4.730 4.340 0.001 0.000 0.284 117 L C -0.667 175.803 176.870 -0.667 0.000 1.089 117 L CA 0.647 55.270 54.840 -0.361 0.000 0.836 117 L CB -0.459 41.422 42.059 -0.297 0.000 1.184 117 L HN 0.259 nan 8.230 nan 0.000 0.444 118 F N 3.310 122.833 119.950 -0.712 0.000 2.457 118 F HA 0.597 5.125 4.527 0.001 0.000 0.330 118 F C 0.335 175.655 175.800 -0.800 0.000 1.069 118 F CA -0.428 57.110 58.000 -0.771 0.000 1.009 118 F CB 1.323 39.710 39.000 -1.021 0.000 1.276 118 F HN 0.460 nan 8.300 nan 0.000 0.492 119 E N 0.439 120.400 120.200 -0.398 0.000 2.321 119 E HA 0.562 4.913 4.350 0.001 0.000 0.278 119 E C -2.133 174.301 176.600 -0.275 0.000 0.902 119 E CA -0.554 55.607 56.400 -0.399 0.000 0.758 119 E CB 2.268 31.780 29.700 -0.314 0.000 1.213 119 E HN 0.371 nan 8.360 nan 0.000 0.426 120 V N 3.655 123.372 119.914 -0.328 0.000 2.409 120 V HA 0.432 4.552 4.120 0.001 0.000 0.290 120 V C -0.402 175.669 176.094 -0.038 0.000 1.017 120 V CA -0.462 61.760 62.300 -0.129 0.000 0.841 120 V CB 1.092 32.880 31.823 -0.057 0.000 1.003 120 V HN 0.701 nan 8.190 nan 0.000 0.426 121 S N 3.266 118.973 115.700 0.011 0.000 2.632 121 S HA 0.962 5.433 4.470 0.001 0.000 0.289 121 S C -0.371 174.284 174.600 0.091 0.000 1.115 121 S CA -0.376 57.859 58.200 0.058 0.000 0.889 121 S CB 2.403 65.634 63.200 0.052 0.000 1.116 121 S HN 1.029 nan 8.310 nan 0.000 0.486 122 S N -0.818 114.962 115.700 0.133 0.000 2.661 122 S HA 0.636 5.107 4.470 0.001 0.000 0.285 122 S C -1.088 173.582 174.600 0.117 0.000 1.138 122 S CA -0.573 57.700 58.200 0.121 0.000 0.855 122 S CB 0.941 64.226 63.200 0.143 0.000 1.136 122 S HN 0.835 nan 8.310 nan 0.000 0.484 123 D N -0.400 120.049 120.400 0.081 0.000 2.811 123 D HA -0.119 4.521 4.640 0.001 0.000 0.231 123 D C -0.244 176.091 176.300 0.058 0.000 1.157 123 D CA 0.681 54.718 54.000 0.062 0.000 0.716 123 D CB -1.912 38.924 40.800 0.060 0.000 1.077 123 D HN 0.440 nan 8.370 nan 0.000 0.428 124 V N 0.480 120.431 119.914 0.062 0.000 2.637 124 V HA 0.297 4.418 4.120 0.001 0.000 0.296 124 V C 1.355 177.473 176.094 0.041 0.000 1.046 124 V CA -0.098 62.231 62.300 0.049 0.000 1.066 124 V CB 1.400 33.269 31.823 0.077 0.000 0.968 124 V HN 0.420 nan 8.190 nan 0.000 0.483 125 A N 5.790 128.609 122.820 -0.001 0.000 2.567 125 A HA 0.129 4.449 4.320 0.001 0.000 0.240 125 A C 0.473 178.128 177.584 0.119 0.000 1.053 125 A CA 0.181 52.234 52.037 0.028 0.000 0.755 125 A CB -0.236 18.748 19.000 -0.026 0.000 0.978 125 A HN 0.831 nan 8.150 nan 0.000 0.507 126 K N 1.831 122.289 120.400 0.097 0.000 2.249 126 K HA 0.415 4.736 4.320 0.001 0.000 0.280 126 K C 0.744 177.409 176.600 0.109 0.000 1.033 126 K CA 0.338 56.684 56.287 0.099 0.000 0.946 126 K CB 1.230 33.765 32.500 0.057 0.000 1.005 126 K HN 0.806 nan 8.250 nan 0.000 0.469 127 G N 0.615 109.466 108.800 0.086 0.000 2.552 127 G HA2 0.552 4.512 3.960 0.001 0.000 0.318 127 G HA3 0.552 4.512 3.960 0.001 0.000 0.318 127 G C -0.901 174.009 174.900 0.017 0.000 1.240 127 G CA -0.801 44.318 45.100 0.032 0.000 1.002 127 G HN 0.669 nan 8.290 nan 0.000 0.493 128 A N -0.321 122.500 122.820 0.001 0.000 2.407 128 A HA 0.600 4.920 4.320 0.001 0.000 0.248 128 A C 0.381 177.969 177.584 0.006 0.000 1.082 128 A CA -0.021 52.019 52.037 0.004 0.000 0.785 128 A CB 0.211 19.210 19.000 -0.001 0.000 1.020 128 A HN 0.881 nan 8.150 nan 0.000 0.489 129 K N 1.170 121.574 120.400 0.008 0.000 2.469 129 K HA 0.731 5.052 4.320 0.001 0.000 0.254 129 K C -0.877 175.725 176.600 0.004 0.000 0.939 129 K CA -0.832 55.460 56.287 0.008 0.000 0.812 129 K CB 2.043 34.550 32.500 0.011 0.000 1.301 129 K HN 0.686 nan 8.250 nan 0.000 0.433 130 R N 1.271 121.772 120.500 0.001 0.000 2.686 130 R HA 0.230 4.570 4.340 0.001 0.000 0.286 130 R C -1.296 174.999 176.300 -0.008 0.000 0.969 130 R CA -0.622 55.476 56.100 -0.004 0.000 0.898 130 R CB 1.575 31.872 30.300 -0.005 0.000 1.183 130 R HN 0.702 nan 8.270 nan 0.000 0.456 131 D N 4.863 125.257 120.400 -0.011 0.000 2.352 131 D HA 0.155 4.795 4.640 0.001 0.000 0.245 131 D C 0.253 176.540 176.300 -0.022 0.000 1.224 131 D CA 0.058 54.048 54.000 -0.017 0.000 0.879 131 D CB 0.619 41.410 40.800 -0.015 0.000 1.057 131 D HN 0.355 nan 8.370 nan 0.000 0.491 132 L N 1.165 122.369 121.223 -0.032 0.000 2.482 132 L HA 0.270 4.610 4.340 0.001 0.000 0.273 132 L C 0.996 177.841 176.870 -0.042 0.000 1.228 132 L CA -0.302 54.514 54.840 -0.040 0.000 0.827 132 L CB 0.224 42.246 42.059 -0.061 0.000 1.099 132 L HN 0.262 nan 8.230 nan 0.000 0.494 133 A N 2.216 125.015 122.820 -0.034 0.000 2.306 133 A HA 0.476 4.796 4.320 0.001 0.000 0.330 133 A C -0.106 177.448 177.584 -0.049 0.000 1.146 133 A CA -0.693 51.329 52.037 -0.024 0.000 0.827 133 A CB 0.888 19.893 19.000 0.008 0.000 1.178 133 A HN 0.802 nan 8.150 nan 0.000 0.490 134 R N 0.218 120.673 120.500 -0.075 0.000 2.570 134 R HA 0.136 4.476 4.340 0.001 0.000 0.277 134 R C -0.688 175.561 176.300 -0.084 0.000 1.039 134 R CA 0.973 56.937 56.100 -0.226 0.000 1.065 134 R CB -0.061 30.031 30.300 -0.347 0.000 0.964 134 R HN 0.858 nan 8.270 nan 0.000 0.428 135 W N 0.544 121.799 121.300 -0.076 0.000 1.422 135 W HA -0.233 4.428 4.660 0.001 0.000 0.253 135 W C 0.769 177.231 176.519 -0.095 0.000 1.031 135 W CA 0.677 57.972 57.345 -0.084 0.000 0.414 135 W CB -1.200 28.218 29.460 -0.071 0.000 2.048 135 W HN 0.741 nan 8.180 nan 0.000 1.118 136 E N 0.142 120.366 120.200 0.040 0.000 2.152 136 E HA 0.095 4.445 4.350 0.001 0.000 0.192 136 E C 2.138 178.694 176.600 -0.073 0.000 0.983 136 E CA 0.976 57.369 56.400 -0.011 0.000 0.818 136 E CB -0.593 29.078 29.700 -0.048 0.000 0.758 136 E HN 0.357 nan 8.360 nan 0.000 0.467 137 G N 1.437 110.152 108.800 -0.140 0.000 2.168 137 G HA2 -0.286 3.674 3.960 0.001 0.000 0.257 137 G HA3 -0.286 3.674 3.960 0.001 0.000 0.257 137 G C 0.325 174.983 174.900 -0.403 0.000 0.997 137 G CA 0.551 45.498 45.100 -0.256 0.000 0.708 137 G HN 0.323 nan 8.290 nan 0.000 0.520 138 V N -3.299 116.420 119.914 -0.325 0.000 2.881 138 V HA 0.917 5.038 4.120 0.001 0.000 0.316 138 V C -1.943 173.952 176.094 -0.331 0.000 1.070 138 V CA -2.890 59.204 62.300 -0.344 0.000 0.976 138 V CB 1.831 33.539 31.823 -0.192 0.000 1.038 138 V HN 0.012 nan 8.190 nan 0.000 0.446 139 P HA 0.237 nan 4.420 nan 0.000 0.269 139 P C 0.534 177.815 177.300 -0.031 0.000 1.209 139 P CA -0.014 63.012 63.100 -0.123 0.000 0.776 139 P CB 1.053 32.764 31.700 0.018 0.000 0.876 140 V N 2.062 121.979 119.914 0.004 0.000 2.581 140 V HA 0.051 4.171 4.120 0.001 0.000 0.240 140 V C 0.909 177.037 176.094 0.057 0.000 1.054 140 V CA 1.477 63.782 62.300 0.008 0.000 1.076 140 V CB -0.629 31.185 31.823 -0.016 0.000 0.748 140 V HN 0.683 nan 8.190 nan 0.000 0.474 141 K N -1.022 119.430 120.400 0.087 0.000 2.499 141 K HA 0.456 4.776 4.320 0.001 0.000 0.284 141 K C -1.328 175.316 176.600 0.074 0.000 1.039 141 K CA -0.902 55.437 56.287 0.088 0.000 0.873 141 K CB 1.690 34.214 32.500 0.040 0.000 1.545 141 K HN -0.031 nan 8.250 nan 0.000 0.402 142 I N 2.079 122.639 120.570 -0.016 0.000 2.352 142 I HA -0.004 4.166 4.170 0.001 0.000 0.290 142 I C 1.185 177.230 176.117 -0.120 0.000 1.036 142 I CA 0.012 61.191 61.300 -0.200 0.000 1.336 142 I CB 1.671 39.551 38.000 -0.199 0.000 1.407 142 I HN 0.851 nan 8.210 nan 0.000 0.497 143 S N 6.269 121.879 115.700 -0.150 0.000 2.336 143 S HA 0.004 4.475 4.470 0.001 0.000 0.216 143 S C 0.429 175.034 174.600 0.009 0.000 1.032 143 S CA 0.682 58.849 58.200 -0.054 0.000 0.973 143 S CB 0.120 63.308 63.200 -0.020 0.000 0.888 143 S HN 0.787 nan 8.310 nan 0.000 0.455 144 H N -1.852 117.201 119.070 -0.028 0.000 2.948 144 H HA 0.548 5.105 4.556 0.001 0.000 0.315 144 H C -1.577 173.735 175.328 -0.026 0.000 1.360 144 H CA -1.029 55.022 56.048 0.004 0.000 1.125 144 H CB 0.466 30.277 29.762 0.083 0.000 1.844 144 H HN 0.254 nan 8.280 nan 0.000 0.529 145 I N 1.495 122.129 120.570 0.106 0.000 2.569 145 I HA 0.295 4.465 4.170 0.001 0.000 0.290 145 I C -0.779 175.268 176.117 -0.117 0.000 1.088 145 I CA -1.097 60.170 61.300 -0.056 0.000 1.047 145 I CB 2.527 40.491 38.000 -0.060 0.000 1.237 145 I HN 0.246 nan 8.210 nan 0.000 0.421 146 V N 6.986 126.740 119.914 -0.266 0.000 2.384 146 V HA 0.499 4.619 4.120 0.001 0.000 0.287 146 V C -0.077 175.850 176.094 -0.278 0.000 1.020 146 V CA -0.436 61.673 62.300 -0.319 0.000 0.850 146 V CB 1.664 33.232 31.823 -0.426 0.000 0.987 146 V HN 0.465 nan 8.190 nan 0.000 0.436 147 L N 4.273 125.332 121.223 -0.273 0.000 2.322 147 L HA 0.674 5.014 4.340 0.001 0.000 0.269 147 L C -0.335 176.385 176.870 -0.250 0.000 1.012 147 L CA -0.862 53.868 54.840 -0.183 0.000 0.815 147 L CB 1.885 43.913 42.059 -0.053 0.000 1.295 147 L HN 0.547 nan 8.230 nan 0.000 0.438 148 H N 0.470 119.540 119.070 0.001 0.000 2.479 148 H HA 0.493 5.049 4.556 0.001 0.000 0.335 148 H C -0.883 174.471 175.328 0.042 0.000 1.142 148 H CA -0.299 55.756 56.048 0.011 0.000 1.234 148 H CB 2.310 32.080 29.762 0.013 0.000 1.503 148 H HN 0.435 nan 8.280 nan 0.000 0.510 149 S N 1.923 117.743 115.700 0.200 0.000 2.575 149 S HA 0.268 4.738 4.470 0.001 0.000 0.278 149 S C -2.159 172.543 174.600 0.170 0.000 1.139 149 S CA -1.383 56.920 58.200 0.171 0.000 0.954 149 S CB 1.515 64.823 63.200 0.181 0.000 1.054 149 S HN 0.286 nan 8.310 nan 0.000 0.483 150 P HA 0.083 nan 4.420 nan 0.000 0.222 150 P C -0.481 176.913 177.300 0.157 0.000 1.147 150 P CA 0.904 64.074 63.100 0.116 0.000 0.790 150 P CB 0.021 31.775 31.700 0.089 0.000 0.780 151 N N -1.272 117.534 118.700 0.176 0.000 2.723 151 N HA 0.019 4.760 4.740 0.001 0.000 0.290 151 N C 1.018 176.639 175.510 0.185 0.000 1.882 151 N CA -0.268 52.888 53.050 0.177 0.000 0.851 151 N CB -0.353 38.196 38.487 0.105 0.000 1.234 151 N HN 0.179 nan 8.380 nan 0.000 0.491 152 H N 0.017 119.156 119.070 0.114 0.000 2.400 152 H HA -0.209 4.348 4.556 0.001 0.000 0.295 152 H C 0.934 176.357 175.328 0.159 0.000 1.118 152 H CA 1.501 57.623 56.048 0.123 0.000 1.256 152 H CB 0.113 29.954 29.762 0.131 0.000 1.365 152 H HN 0.313 nan 8.280 nan 0.000 0.502 153 Q N 1.242 120.753 119.800 -0.482 0.000 2.061 153 Q HA -0.065 4.275 4.340 0.001 0.000 0.204 153 Q C 0.539 176.533 176.000 -0.009 0.000 0.984 153 Q CA 0.997 56.654 55.803 -0.244 0.000 0.846 153 Q CB -0.295 28.282 28.738 -0.268 0.000 0.902 153 Q HN 0.612 nan 8.270 nan 0.000 0.421 157 K N 0.229 120.738 120.400 0.181 0.000 2.103 157 K HA -0.147 4.174 4.320 0.001 0.000 0.207 157 K C 1.896 178.592 176.600 0.161 0.000 1.048 157 K CA 2.240 58.617 56.287 0.150 0.000 0.930 157 K CB -0.197 32.376 32.500 0.122 0.000 0.716 157 K HN 0.456 nan 8.250 nan 0.000 0.444 158 F N 0.737 120.724 119.950 0.061 0.000 2.102 158 F HA -0.178 4.350 4.527 0.001 0.000 0.298 158 F C 1.715 177.476 175.800 -0.066 0.000 1.105 158 F CA 1.413 59.397 58.000 -0.026 0.000 1.239 158 F CB -0.280 38.675 39.000 -0.075 0.000 0.991 158 F HN -0.116 nan 8.300 nan 0.000 0.474 159 F N 0.418 120.336 119.950 -0.052 0.000 2.234 159 F HA -0.162 4.366 4.527 0.001 0.000 0.299 159 F C 2.704 178.514 175.800 0.017 0.000 1.087 159 F CA 1.846 59.759 58.000 -0.145 0.000 1.340 159 F CB -0.918 37.921 39.000 -0.268 0.000 1.031 159 F HN 0.103 nan 8.300 nan 0.000 0.500 160 T N -3.423 111.244 114.554 0.188 0.000 2.852 160 T HA -0.074 4.276 4.350 0.001 0.000 0.256 160 T C 1.495 176.235 174.700 0.066 0.000 1.038 160 T CA 1.233 63.429 62.100 0.161 0.000 1.141 160 T CB -0.408 68.537 68.868 0.129 0.000 0.869 160 T HN 0.040 nan 8.240 nan 0.000 0.439 161 D N 0.987 121.394 120.400 0.011 0.000 2.213 161 D HA 0.093 4.734 4.640 0.001 0.000 0.205 161 D C 2.287 178.521 176.300 -0.110 0.000 0.961 161 D CA 0.578 54.563 54.000 -0.024 0.000 0.853 161 D CB -0.069 40.731 40.800 0.001 0.000 0.967 161 D HN 0.361 nan 8.370 nan 0.000 0.496 162 V N 0.604 120.356 119.914 -0.270 0.000 2.436 162 V HA 0.008 4.129 4.120 0.001 0.000 0.240 162 V C 2.397 178.252 176.094 -0.400 0.000 1.040 162 V CA 0.642 62.677 62.300 -0.442 0.000 1.052 162 V CB -0.162 31.091 31.823 -0.951 0.000 0.707 162 V HN 0.076 nan 8.190 nan 0.000 0.469 163 L N 0.414 121.382 121.223 -0.424 0.000 2.446 163 L HA 0.328 4.669 4.340 0.001 0.000 0.219 163 L C 1.736 178.640 176.870 0.058 0.000 1.116 163 L CA 1.032 55.781 54.840 -0.152 0.000 0.844 163 L CB -0.203 41.790 42.059 -0.109 0.000 0.970 163 L HN 0.608 nan 8.230 nan 0.000 0.457 164 G N -0.539 108.314 108.800 0.088 0.000 2.141 164 G HA2 -0.266 3.694 3.960 0.001 0.000 0.231 164 G HA3 -0.266 3.694 3.960 0.001 0.000 0.231 164 G C 0.174 175.175 174.900 0.168 0.000 0.984 164 G CA -0.471 44.686 45.100 0.096 0.000 0.660 164 G HN 0.136 nan 8.290 nan 0.000 0.525 165 F N 0.645 120.676 119.950 0.134 0.000 2.390 165 F HA 0.620 5.148 4.527 0.001 0.000 0.307 165 F C 1.246 177.118 175.800 0.121 0.000 1.227 165 F CA 0.218 58.329 58.000 0.184 0.000 1.179 165 F CB 0.702 39.808 39.000 0.178 0.000 1.280 165 F HN -0.124 nan 8.300 nan 0.000 0.548 166 K N 0.212 120.779 120.400 0.279 0.000 2.426 166 K HA 0.479 4.800 4.320 0.001 0.000 0.251 166 K C -1.631 175.004 176.600 0.059 0.000 0.941 166 K CA -1.003 55.328 56.287 0.072 0.000 0.808 166 K CB 2.508 34.901 32.500 -0.178 0.000 1.265 166 K HN 0.179 nan 8.250 nan 0.000 0.432 167 V N 2.439 122.355 119.914 0.003 0.000 2.439 167 V HA -0.003 4.117 4.120 0.001 0.000 0.271 167 V C 0.715 176.808 176.094 -0.002 0.000 1.040 167 V CA 0.392 62.634 62.300 -0.098 0.000 1.002 167 V CB 0.990 32.655 31.823 -0.263 0.000 1.000 167 V HN 0.855 nan 8.190 nan 0.000 0.477 168 S N 2.542 118.235 115.700 -0.012 0.000 2.492 168 S HA 0.189 4.660 4.470 0.001 0.000 0.218 168 S C 0.224 174.964 174.600 0.233 0.000 1.016 168 S CA 0.057 58.295 58.200 0.063 0.000 0.916 168 S CB 0.113 63.027 63.200 -0.477 0.000 0.791 168 S HN 0.896 nan 8.310 nan 0.000 0.513 169 D N -2.231 118.276 120.400 0.179 0.000 2.755 169 D HA 0.313 4.954 4.640 0.001 0.000 0.277 169 D C -1.955 174.498 176.300 0.255 0.000 1.261 169 D CA -0.401 53.830 54.000 0.386 0.000 0.759 169 D CB 0.884 41.962 40.800 0.464 0.000 1.279 169 D HN 0.078 nan 8.370 nan 0.000 0.420 170 W N 0.640 122.131 121.300 0.318 0.000 3.022 170 W HA 0.594 5.254 4.660 0.001 0.000 0.335 170 W C -0.710 175.905 176.519 0.158 0.000 1.133 170 W CA -0.581 56.839 57.345 0.126 0.000 1.219 170 W CB 1.503 30.975 29.460 0.020 0.000 1.409 170 W HN 0.053 nan 8.180 nan 0.000 0.507 171 L N 4.355 125.675 121.223 0.163 0.000 2.283 171 L HA 0.553 4.893 4.340 0.001 0.000 0.281 171 L C 0.937 177.623 176.870 -0.307 0.000 1.033 171 L CA 0.177 54.973 54.840 -0.074 0.000 0.848 171 L CB 0.217 42.071 42.059 -0.342 0.000 1.226 171 L HN 0.777 nan 8.230 nan 0.000 0.429 172 G N 3.491 112.320 108.800 0.047 0.000 2.574 172 G HA2 -0.357 3.604 3.960 0.001 0.000 0.282 172 G HA3 -0.357 3.604 3.960 0.001 0.000 0.282 172 G C 0.132 175.102 174.900 0.117 0.000 1.257 172 G CA 0.379 45.559 45.100 0.134 0.000 0.956 172 G HN 0.865 nan 8.290 nan 0.000 0.560 173 D N -0.132 120.372 120.400 0.174 0.000 2.615 173 D HA 0.450 5.091 4.640 0.001 0.000 0.236 173 D C 0.431 176.973 176.300 0.403 0.000 1.233 173 D CA 0.150 54.162 54.000 0.021 0.000 0.829 173 D CB -0.560 40.185 40.800 -0.092 0.000 1.024 173 D HN 0.660 nan 8.370 nan 0.000 0.490 177 F N 5.676 125.195 119.950 -0.719 0.000 2.388 177 F HA 0.688 5.216 4.527 0.001 0.000 0.358 177 F C 0.270 175.873 175.800 -0.328 0.000 1.122 177 F CA -0.507 57.192 58.000 -0.502 0.000 1.056 177 F CB 1.092 39.847 39.000 -0.408 0.000 1.155 177 F HN 0.308 nan 8.300 nan 0.000 0.461 178 L N 4.780 125.956 121.223 -0.077 0.000 2.329 178 L HA 0.687 5.028 4.340 0.001 0.000 0.279 178 L C -0.197 176.853 176.870 0.300 0.000 1.014 178 L CA -1.002 53.872 54.840 0.057 0.000 0.814 178 L CB 2.001 44.008 42.059 -0.085 0.000 1.257 178 L HN 0.617 nan 8.230 nan 0.000 0.424 179 R N 1.161 121.868 120.500 0.345 0.000 2.778 179 R HA 0.623 4.964 4.340 0.001 0.000 0.277 179 R C -0.007 176.502 176.300 0.348 0.000 0.977 179 R CA -0.864 55.441 56.100 0.342 0.000 0.950 179 R CB 1.383 31.804 30.300 0.203 0.000 1.165 179 R HN 0.775 nan 8.270 nan 0.000 0.474 180 C N -0.598 118.751 119.300 0.081 0.000 3.386 180 C HA 0.463 4.924 4.460 0.001 0.000 0.279 180 C C -0.318 174.447 174.990 -0.375 0.000 1.508 180 C CA -0.211 58.587 59.018 -0.367 0.000 1.801 180 C CB -1.756 25.467 27.740 -0.862 0.000 2.798 180 C HN 1.052 nan 8.230 nan 0.000 0.605 181 N N 0.002 118.635 118.700 -0.112 0.000 3.546 181 N HA 0.136 4.877 4.740 0.001 0.000 0.362 181 N C 0.533 176.116 175.510 0.121 0.000 1.477 181 N CA 0.289 53.219 53.050 -0.200 0.000 0.841 181 N CB -0.203 38.170 38.487 -0.191 0.000 2.283 181 N HN 0.027 nan 8.380 nan 0.000 0.497 182 S N -1.239 114.491 115.700 0.049 0.000 2.481 182 S HA 0.263 4.734 4.470 0.001 0.000 0.231 182 S C 0.989 175.615 174.600 0.042 0.000 0.996 182 S CA 0.164 58.410 58.200 0.075 0.000 0.942 182 S CB -0.887 62.337 63.200 0.040 0.000 0.768 182 S HN 0.870 nan 8.310 nan 0.000 0.520 183 A N 2.322 125.162 122.820 0.032 0.000 2.462 183 A HA 0.203 4.524 4.320 0.001 0.000 0.243 183 A C 1.263 178.863 177.584 0.027 0.000 1.076 183 A CA -0.057 51.991 52.037 0.019 0.000 0.773 183 A CB -0.311 18.691 19.000 0.004 0.000 1.010 183 A HN 0.539 nan 8.150 nan 0.000 0.493 184 H N 1.822 120.845 119.070 -0.078 0.000 2.357 184 H HA -0.167 4.390 4.556 0.001 0.000 0.296 184 H C 0.469 175.848 175.328 0.085 0.000 1.108 184 H CA 2.447 58.456 56.048 -0.065 0.000 1.273 184 H CB 0.081 29.805 29.762 -0.062 0.000 1.367 184 H HN 0.896 nan 8.280 nan 0.000 0.498 185 H N -3.843 115.294 119.070 0.111 0.000 2.987 185 H HA 0.345 4.902 4.556 0.001 0.000 0.316 185 H C -0.181 175.246 175.328 0.165 0.000 1.380 185 H CA -0.885 55.238 56.048 0.125 0.000 1.160 185 H CB 1.063 30.937 29.762 0.186 0.000 1.865 185 H HN -0.025 nan 8.280 nan 0.000 0.521 186 R N 0.324 120.992 120.500 0.280 0.000 2.568 186 R HA 0.331 4.671 4.340 0.001 0.000 0.254 186 R C -0.212 176.230 176.300 0.238 0.000 0.925 186 R CA 0.116 56.360 56.100 0.239 0.000 1.025 186 R CB 1.116 31.587 30.300 0.285 0.000 1.428 186 R HN 0.519 nan 8.270 nan 0.000 0.573 187 I N 0.366 121.032 120.570 0.159 0.000 2.686 187 I HA 0.538 4.709 4.170 0.001 0.000 0.295 187 I C -0.824 175.159 176.117 -0.224 0.000 1.114 187 I CA -1.173 60.046 61.300 -0.136 0.000 1.038 187 I CB 2.017 39.669 38.000 -0.580 0.000 1.238 187 I HN -0.124 nan 8.210 nan 0.000 0.420 188 A N 6.497 129.112 122.820 -0.342 0.000 2.422 188 A HA 0.839 5.160 4.320 0.001 0.000 0.302 188 A C -1.108 176.159 177.584 -0.529 0.000 1.041 188 A CA -0.466 51.242 52.037 -0.549 0.000 0.708 188 A CB 1.601 20.257 19.000 -0.572 0.000 1.257 188 A HN 0.440 nan 8.150 nan 0.000 0.414 189 I N 1.862 122.088 120.570 -0.573 0.000 2.525 189 I HA 0.675 4.846 4.170 0.001 0.000 0.301 189 I C -0.666 175.262 176.117 -0.315 0.000 0.992 189 I CA -0.807 60.261 61.300 -0.386 0.000 1.162 189 I CB 1.386 39.212 38.000 -0.290 0.000 1.332 189 I HN 0.597 nan 8.210 nan 0.000 0.458 190 L N 7.148 128.262 121.223 -0.182 0.000 2.466 190 L HA 0.619 4.960 4.340 0.001 0.000 0.258 190 L C -2.652 174.262 176.870 0.073 0.000 0.973 190 L CA -1.638 53.156 54.840 -0.077 0.000 0.826 190 L CB 2.605 44.564 42.059 -0.166 0.000 1.372 190 L HN 0.242 nan 8.230 nan 0.000 0.409 191 P HA 0.539 nan 4.420 nan 0.000 0.268 191 P C -0.593 176.788 177.300 0.134 0.000 1.208 191 P CA 0.199 63.270 63.100 -0.049 0.000 0.777 191 P CB 0.677 32.226 31.700 -0.253 0.000 0.875 192 G N 1.651 110.490 108.800 0.066 0.000 2.359 192 G HA2 0.136 4.097 3.960 0.001 0.000 0.314 192 G HA3 0.136 4.097 3.960 0.001 0.000 0.314 192 G C -3.354 171.545 174.900 -0.002 0.000 1.364 192 G CA -0.931 44.132 45.100 -0.061 0.000 0.978 192 G HN 0.333 nan 8.290 nan 0.000 0.615 193 P HA 0.248 nan 4.420 nan 0.000 0.269 193 P C -2.524 174.815 177.300 0.064 0.000 1.209 193 P CA -0.911 62.197 63.100 0.013 0.000 0.776 193 P CB 0.305 32.008 31.700 0.005 0.000 0.876 194 P HA -0.050 nan 4.420 nan 0.000 0.257 194 P C -0.065 177.278 177.300 0.073 0.000 1.189 194 P CA 0.556 63.700 63.100 0.073 0.000 0.780 194 P CB -0.444 31.270 31.700 0.023 0.000 0.772 195 C N 2.553 121.922 119.300 0.114 0.000 3.216 195 C HA 0.558 5.018 4.460 0.001 0.000 0.346 195 C C -1.217 173.841 174.990 0.114 0.000 1.384 195 C CA -1.238 57.846 59.018 0.110 0.000 1.208 195 C CB 0.587 28.409 27.740 0.137 0.000 1.483 195 C HN 0.505 nan 8.230 nan 0.000 0.453 196 L N 2.468 123.748 121.223 0.095 0.000 2.272 196 L HA 0.418 4.759 4.340 0.001 0.000 0.289 196 L C 1.003 177.962 176.870 0.148 0.000 1.032 196 L CA -0.222 54.653 54.840 0.059 0.000 0.810 196 L CB 0.748 42.804 42.059 -0.005 0.000 1.205 196 L HN 0.878 nan 8.230 nan 0.000 0.422 197 N N 3.394 122.149 118.700 0.092 0.000 2.083 197 N HA -0.065 4.675 4.740 0.001 0.000 0.190 197 N C -0.218 175.473 175.510 0.301 0.000 1.047 197 N CA 1.213 54.376 53.050 0.188 0.000 0.845 197 N CB 0.243 38.754 38.487 0.040 0.000 1.025 197 N HN 0.835 nan 8.380 nan 0.000 0.428 198 H N -2.557 116.614 119.070 0.169 0.000 3.003 198 H HA 0.402 4.958 4.556 0.001 0.000 0.327 198 H C -1.656 173.789 175.328 0.194 0.000 1.353 198 H CA -0.718 55.472 56.048 0.237 0.000 1.142 198 H CB 0.785 30.751 29.762 0.341 0.000 1.864 198 H HN -0.199 nan 8.280 nan 0.000 0.529 199 V N 0.937 121.029 119.914 0.297 0.000 2.555 199 V HA 0.687 4.808 4.120 0.001 0.000 0.302 199 V C 0.191 176.422 176.094 0.229 0.000 1.038 199 V CA -0.300 62.082 62.300 0.137 0.000 0.887 199 V CB 1.152 33.084 31.823 0.181 0.000 0.991 199 V HN 1.032 nan 8.190 nan 0.000 0.434 200 A N 4.159 126.929 122.820 -0.084 0.000 2.340 200 A HA 0.881 5.201 4.320 0.001 0.000 0.331 200 A C -1.534 175.957 177.584 -0.155 0.000 1.140 200 A CA -0.458 51.544 52.037 -0.058 0.000 0.801 200 A CB 0.939 19.564 19.000 -0.624 0.000 1.234 200 A HN 0.748 nan 8.150 nan 0.000 0.469 201 Y N 0.703 121.136 120.300 0.223 0.000 2.341 201 Y HA 0.382 4.932 4.550 0.001 0.000 0.338 201 Y C 0.372 176.346 175.900 0.123 0.000 0.965 201 Y CA -0.424 57.810 58.100 0.224 0.000 1.108 201 Y CB 1.790 40.479 38.460 0.382 0.000 1.180 201 Y HN 0.932 nan 8.280 nan 0.000 0.458 205 S N -2.611 112.972 115.700 -0.196 0.000 2.661 205 S HA 0.489 4.960 4.470 0.001 0.000 0.268 205 S C 0.577 175.061 174.600 -0.192 0.000 1.162 205 S CA -0.040 58.045 58.200 -0.192 0.000 0.817 205 S CB 0.969 64.017 63.200 -0.254 0.000 1.141 205 S HN -0.093 nan 8.310 nan 0.000 0.477 206 V N 1.450 121.276 119.914 -0.146 0.000 2.490 206 V HA -0.130 3.991 4.120 0.001 0.000 0.250 206 V C 2.075 178.081 176.094 -0.147 0.000 1.061 206 V CA 2.263 64.510 62.300 -0.087 0.000 1.064 206 V CB -1.001 30.828 31.823 0.010 0.000 0.670 206 V HN 0.857 nan 8.190 nan 0.000 0.461 207 D N -0.084 120.130 120.400 -0.310 0.000 2.117 207 D HA -0.090 4.550 4.640 0.001 0.000 0.197 207 D C 1.047 177.070 176.300 -0.462 0.000 0.987 207 D CA 0.937 54.609 54.000 -0.546 0.000 0.829 207 D CB -0.192 39.812 40.800 -1.326 0.000 0.961 207 D HN 0.496 nan 8.370 nan 0.000 0.460 212 G N 0.340 109.116 108.800 -0.041 0.000 2.395 212 G HA2 0.060 4.021 3.960 0.001 0.000 0.214 212 G HA3 0.060 4.021 3.960 0.001 0.000 0.214 212 G C 1.416 176.408 174.900 0.153 0.000 1.177 212 G CA 0.656 45.678 45.100 -0.130 0.000 0.794 212 G HN 0.370 nan 8.290 nan 0.000 0.532 213 A N 0.125 123.121 122.820 0.293 0.000 1.972 213 A HA -0.117 4.204 4.320 0.001 0.000 0.219 213 A C 2.110 179.849 177.584 0.259 0.000 1.169 213 A CA 1.845 54.129 52.037 0.412 0.000 0.635 213 A CB -0.768 18.543 19.000 0.519 0.000 0.810 213 A HN 0.520 nan 8.150 nan 0.000 0.446 214 H N -0.185 118.970 119.070 0.141 0.000 2.389 214 H HA -0.051 4.506 4.556 0.001 0.000 0.299 214 H C 2.226 177.591 175.328 0.062 0.000 1.081 214 H CA 1.684 57.792 56.048 0.100 0.000 1.345 214 H CB -0.140 29.670 29.762 0.080 0.000 1.393 214 H HN 0.538 nan 8.280 nan 0.000 0.520 215 R N -0.069 120.505 120.500 0.124 0.000 2.075 215 R HA -0.094 4.247 4.340 0.001 0.000 0.232 215 R C 2.384 178.661 176.300 -0.038 0.000 1.126 215 R CA 1.043 57.170 56.100 0.045 0.000 0.963 215 R CB -0.032 30.290 30.300 0.037 0.000 0.858 215 R HN 0.203 nan 8.270 nan 0.000 0.435 216 L N 1.180 122.378 121.223 -0.042 0.000 2.141 216 L HA -0.124 4.217 4.340 0.001 0.000 0.209 216 L C 2.369 179.230 176.870 -0.016 0.000 1.094 216 L CA 1.661 56.459 54.840 -0.071 0.000 0.763 216 L CB -0.470 41.431 42.059 -0.263 0.000 0.908 216 L HN 0.133 nan 8.230 nan 0.000 0.437 217 K N 0.109 120.500 120.400 -0.014 0.000 1.985 217 K HA -0.156 4.164 4.320 0.001 0.000 0.210 217 K C 1.859 178.414 176.600 -0.075 0.000 1.047 217 K CA 1.995 58.270 56.287 -0.020 0.000 0.932 217 K CB -0.528 31.936 32.500 -0.060 0.000 0.716 217 K HN 0.193 nan 8.250 nan 0.000 0.439 218 V N -1.316 118.498 119.914 -0.165 0.000 3.383 218 V HA 0.026 4.147 4.120 0.001 0.000 0.272 218 V C 1.044 177.107 176.094 -0.053 0.000 1.181 218 V CA 1.215 63.444 62.300 -0.119 0.000 1.171 218 V CB -0.476 31.264 31.823 -0.139 0.000 0.800 218 V HN 0.179 nan 8.190 nan 0.000 0.515 219 K N 0.723 121.100 120.400 -0.039 0.000 2.372 219 K HA 0.371 4.692 4.320 0.001 0.000 0.200 219 K C 1.534 178.134 176.600 -0.001 0.000 1.022 219 K CA 0.558 56.835 56.287 -0.016 0.000 1.125 219 K CB 0.340 32.831 32.500 -0.015 0.000 0.855 219 K HN 0.820 nan 8.250 nan 0.000 0.524 220 G N 1.663 110.463 108.800 0.000 0.000 2.159 220 G HA2 -0.248 3.713 3.960 0.001 0.000 0.256 220 G HA3 -0.248 3.713 3.960 0.001 0.000 0.256 220 G C 0.143 175.063 174.900 0.032 0.000 0.977 220 G CA -0.060 45.047 45.100 0.012 0.000 0.652 220 G HN 0.304 nan 8.290 nan 0.000 0.531 221 I N 2.176 122.778 120.570 0.052 0.000 2.337 221 I HA 0.268 4.439 4.170 0.001 0.000 0.285 221 I C -0.279 175.951 176.117 0.189 0.000 1.041 221 I CA -0.839 60.520 61.300 0.099 0.000 1.199 221 I CB 0.749 38.806 38.000 0.095 0.000 1.370 221 I HN -0.015 nan 8.210 nan 0.000 0.470 222 D N 6.253 126.763 120.400 0.184 0.000 2.358 222 D HA 0.308 4.949 4.640 0.001 0.000 0.244 222 D C 0.364 176.858 176.300 0.323 0.000 1.163 222 D CA -0.108 54.025 54.000 0.222 0.000 0.945 222 D CB 1.739 42.615 40.800 0.128 0.000 1.152 222 D HN 0.305 nan 8.370 nan 0.000 0.451 223 I N 1.403 122.123 120.570 0.250 0.000 2.517 223 I HA 0.019 4.189 4.170 0.001 0.000 0.285 223 I C 1.766 177.899 176.117 0.026 0.000 1.106 223 I CA 0.009 61.316 61.300 0.013 0.000 1.402 223 I CB 0.962 38.976 38.000 0.023 0.000 1.399 223 I HN 0.455 nan 8.210 nan 0.000 0.535 224 G N 6.536 115.321 108.800 -0.025 0.000 2.421 224 G HA2 -0.188 3.773 3.960 0.001 0.000 0.217 224 G HA3 -0.188 3.773 3.960 0.001 0.000 0.217 224 G C 0.120 175.129 174.900 0.182 0.000 1.143 224 G CA 0.254 45.395 45.100 0.068 0.000 0.784 224 G HN 0.662 nan 8.290 nan 0.000 0.541 225 W N 1.809 123.103 121.300 -0.009 0.000 2.604 225 W HA 0.574 5.235 4.660 0.001 0.000 0.302 225 W C 0.502 177.134 176.519 0.188 0.000 1.013 225 W CA -1.775 55.626 57.345 0.093 0.000 1.338 225 W CB 0.236 29.731 29.460 0.058 0.000 1.233 225 W HN 0.269 nan 8.180 nan 0.000 0.390 226 G N 6.543 115.567 108.800 0.373 0.000 2.863 226 G HA2 -0.075 3.885 3.960 0.001 0.000 0.225 226 G HA3 -0.075 3.885 3.960 0.001 0.000 0.225 226 G C -2.137 172.779 174.900 0.026 0.000 1.152 226 G CA -0.616 44.598 45.100 0.189 0.000 0.857 226 G HN 0.358 nan 8.290 nan 0.000 0.527 227 P HA 0.219 nan 4.420 nan 0.000 0.264 227 P C 0.476 177.484 177.300 -0.487 0.000 1.193 227 P CA 0.684 63.641 63.100 -0.239 0.000 0.763 227 P CB 1.156 32.873 31.700 0.028 0.000 0.810 228 G N 2.682 110.532 108.800 -1.584 0.000 2.911 228 G HA2 0.669 4.629 3.960 0.001 0.000 0.299 228 G HA3 0.669 4.629 3.960 0.001 0.000 0.299 228 G C -1.390 172.131 174.900 -2.299 0.000 1.283 228 G CA -0.920 43.117 45.100 -1.771 0.000 0.805 228 G HN 0.585 nan 8.290 nan 0.000 0.548 229 R N -0.109 119.445 120.500 -1.578 0.000 2.518 229 R HA 0.395 4.735 4.340 0.001 0.000 0.296 229 R C -0.897 175.208 176.300 -0.324 0.000 1.080 229 R CA -0.581 54.876 56.100 -1.073 0.000 0.922 229 R CB 0.285 29.759 30.300 -1.376 0.000 1.184 229 R HN 0.593 nan 8.270 nan 0.000 0.445 230 H N 1.981 121.059 119.070 0.012 0.000 2.745 230 H HA 0.101 4.658 4.556 0.001 0.000 0.373 230 H C 0.375 175.621 175.328 -0.137 0.000 1.226 230 H CA 0.403 56.438 56.048 -0.022 0.000 1.435 230 H CB 1.388 31.113 29.762 -0.062 0.000 1.461 230 H HN 0.645 nan 8.280 nan 0.000 0.616 231 T N 1.004 115.546 114.554 -0.021 0.000 2.866 231 T HA 0.088 4.438 4.350 0.001 0.000 0.250 231 T C 0.886 175.363 174.700 -0.371 0.000 1.033 231 T CA 0.753 62.758 62.100 -0.158 0.000 1.145 231 T CB -0.039 68.738 68.868 -0.151 0.000 0.866 231 T HN 0.683 nan 8.240 nan 0.000 0.434 232 A N 0.888 123.353 122.820 -0.592 0.000 2.545 232 A HA 0.528 4.848 4.320 0.001 0.000 0.297 232 A C 1.450 178.458 177.584 -0.959 0.000 1.340 232 A CA 0.388 51.910 52.037 -0.859 0.000 1.016 232 A CB -1.155 17.157 19.000 -1.148 0.000 1.122 232 A HN 0.781 nan 8.150 nan 0.000 0.537 233 G N 2.267 110.488 108.800 -0.964 0.000 2.238 233 G HA2 -0.243 3.717 3.960 0.001 0.000 0.217 233 G HA3 -0.243 3.717 3.960 0.001 0.000 0.217 233 G C 0.550 175.224 174.900 -0.376 0.000 0.996 233 G CA 0.396 44.928 45.100 -0.946 0.000 0.632 233 G HN 1.744 nan 8.290 nan 0.000 0.503 234 N N 0.425 118.963 118.700 -0.270 0.000 2.708 234 N HA -0.203 4.537 4.740 0.001 0.000 0.251 234 N C 0.318 175.755 175.510 -0.121 0.000 1.123 234 N CA 1.528 54.490 53.050 -0.146 0.000 0.739 234 N CB -1.316 37.113 38.487 -0.097 0.000 1.113 234 N HN 1.122 nan 8.380 nan 0.000 0.561 235 N N -0.554 118.094 118.700 -0.087 0.000 2.514 235 N HA 0.153 4.894 4.740 0.001 0.000 0.277 235 N C -0.012 175.428 175.510 -0.116 0.000 1.126 235 N CA 0.230 53.252 53.050 -0.047 0.000 0.978 235 N CB 0.819 39.338 38.487 0.054 0.000 1.106 235 N HN 0.296 nan 8.380 nan 0.000 0.461 236 T N -0.816 113.604 114.554 -0.223 0.000 2.899 236 T HA 0.508 4.859 4.350 0.001 0.000 0.295 236 T C 0.002 174.523 174.700 -0.298 0.000 1.033 236 T CA -0.546 61.262 62.100 -0.487 0.000 1.084 236 T CB -0.016 68.600 68.868 -0.420 0.000 0.979 236 T HN 0.526 nan 8.240 nan 0.000 0.532 237 F N -1.352 118.303 119.950 -0.492 0.000 2.613 237 F HA 0.834 5.362 4.527 0.001 0.000 0.314 237 F C -0.765 174.826 175.800 -0.347 0.000 1.075 237 F CA -1.405 56.343 58.000 -0.419 0.000 0.945 237 F CB 1.592 40.245 39.000 -0.578 0.000 1.310 237 F HN 0.587 nan 8.300 nan 0.000 0.467 238 S N 1.354 117.035 115.700 -0.032 0.000 2.653 238 S HA 0.436 4.907 4.470 0.001 0.000 0.268 238 S C -1.860 172.532 174.600 -0.347 0.000 1.153 238 S CA -0.490 57.653 58.200 -0.096 0.000 1.036 238 S CB 0.266 63.543 63.200 0.128 0.000 1.103 238 S HN 0.582 nan 8.310 nan 0.000 0.466 239 Y N 2.294 122.398 120.300 -0.327 0.000 2.361 239 Y HA 0.737 5.287 4.550 0.001 0.000 0.332 239 Y C -0.193 175.322 175.900 -0.641 0.000 1.101 239 Y CA -0.561 57.377 58.100 -0.271 0.000 1.137 239 Y CB 0.939 39.381 38.460 -0.029 0.000 1.207 239 Y HN 0.548 nan 8.280 nan 0.000 0.463 240 F N 0.170 120.249 119.950 0.215 0.000 2.613 240 F HA 0.607 5.134 4.527 0.001 0.000 0.310 240 F C -0.972 174.816 175.800 -0.020 0.000 1.085 240 F CA -1.319 56.736 58.000 0.092 0.000 0.945 240 F CB 1.388 40.429 39.000 0.068 0.000 1.298 240 F HN -0.018 nan 8.300 nan 0.000 0.455 241 V N 1.358 121.340 119.914 0.112 0.000 2.370 241 V HA 0.415 4.535 4.120 0.001 0.000 0.279 241 V C 0.079 176.024 176.094 -0.249 0.000 1.029 241 V CA -0.802 61.460 62.300 -0.063 0.000 0.870 241 V CB 1.458 33.240 31.823 -0.069 0.000 0.984 241 V HN 0.878 nan 8.190 nan 0.000 0.451 242 T N 3.615 117.893 114.554 -0.461 0.000 2.868 242 T HA 0.266 4.616 4.350 0.001 0.000 0.292 242 T C -1.196 173.147 174.700 -0.594 0.000 1.028 242 T CA -1.601 59.947 62.100 -0.920 0.000 1.059 242 T CB 1.306 69.453 68.868 -1.202 0.000 0.991 242 T HN 0.514 nan 8.240 nan 0.000 0.531 243 P HA -0.041 nan 4.420 nan 0.000 0.220 243 P C 1.442 178.586 177.300 -0.261 0.000 1.144 243 P CA 1.238 64.141 63.100 -0.328 0.000 0.800 243 P CB -0.442 31.103 31.700 -0.258 0.000 0.772 244 G N -1.199 107.428 108.800 -0.289 0.000 2.880 244 G HA2 0.245 4.206 3.960 0.001 0.000 0.209 244 G HA3 0.245 4.206 3.960 0.001 0.000 0.209 244 G C 1.152 175.810 174.900 -0.402 0.000 1.157 244 G CA 0.526 45.510 45.100 -0.194 0.000 0.779 244 G HN 0.443 nan 8.290 nan 0.000 0.539 245 G N -1.324 107.233 108.800 -0.405 0.000 2.159 245 G HA2 -0.221 3.739 3.960 0.001 0.000 0.227 245 G HA3 -0.221 3.739 3.960 0.001 0.000 0.227 245 G C 0.117 174.711 174.900 -0.510 0.000 0.986 245 G CA -0.122 44.708 45.100 -0.449 0.000 0.651 245 G HN 0.262 nan 8.290 nan 0.000 0.523 246 F N -0.449 119.402 119.950 -0.165 0.000 2.411 246 F HA 0.739 5.267 4.527 0.001 0.000 0.324 246 F C 0.724 176.462 175.800 -0.104 0.000 1.086 246 F CA -0.561 57.389 58.000 -0.083 0.000 1.028 246 F CB 1.676 40.615 39.000 -0.102 0.000 1.284 246 F HN 0.260 nan 8.300 nan 0.000 0.501 247 V N 0.740 120.798 119.914 0.240 0.000 2.495 247 V HA 0.800 4.920 4.120 0.001 0.000 0.298 247 V C -0.661 175.580 176.094 0.245 0.000 1.031 247 V CA -0.200 62.210 62.300 0.183 0.000 0.871 247 V CB 1.414 33.370 31.823 0.221 0.000 0.988 247 V HN 0.893 nan 8.190 nan 0.000 0.432 248 T N 2.460 117.091 114.554 0.127 0.000 2.887 248 T HA 0.696 5.046 4.350 0.001 0.000 0.288 248 T C -0.700 174.195 174.700 0.326 0.000 1.021 248 T CA -0.585 61.602 62.100 0.145 0.000 1.000 248 T CB 1.937 70.480 68.868 -0.543 0.000 1.034 248 T HN 0.992 nan 8.240 nan 0.000 0.467 249 E N 1.391 121.867 120.200 0.460 0.000 2.248 249 E HA 0.372 4.722 4.350 0.001 0.000 0.267 249 E C -1.609 175.290 176.600 0.499 0.000 0.877 249 E CA -0.872 55.665 56.400 0.229 0.000 0.759 249 E CB 1.429 30.958 29.700 -0.285 0.000 1.182 249 E HN 0.638 nan 8.360 nan 0.000 0.418 250 Y N 1.968 122.490 120.300 0.369 0.000 2.341 250 Y HA 0.350 4.901 4.550 0.001 0.000 0.340 250 Y C 0.522 176.465 175.900 0.071 0.000 0.997 250 Y CA -0.435 57.771 58.100 0.176 0.000 1.149 250 Y CB 1.790 40.308 38.460 0.097 0.000 1.171 250 Y HN 0.399 nan 8.280 nan 0.000 0.494 251 T N 1.798 116.481 114.554 0.216 0.000 2.901 251 T HA 0.779 5.129 4.350 0.001 0.000 0.293 251 T C -1.049 173.680 174.700 0.048 0.000 1.084 251 T CA -0.423 61.747 62.100 0.117 0.000 1.008 251 T CB 1.465 70.442 68.868 0.181 0.000 1.170 251 T HN 0.550 nan 8.240 nan 0.000 0.509 252 S N 0.586 116.288 115.700 0.004 0.000 2.596 252 S HA 0.478 4.948 4.470 0.001 0.000 0.270 252 S C -1.073 173.504 174.600 -0.039 0.000 1.155 252 S CA -0.317 57.865 58.200 -0.030 0.000 0.827 252 S CB 1.224 64.385 63.200 -0.064 0.000 1.130 252 S HN 0.935 nan 8.310 nan 0.000 0.467 253 E N 0.053 120.229 120.200 -0.040 0.000 2.791 253 E HA -0.228 4.123 4.350 0.001 0.000 0.271 253 E C -0.666 175.910 176.600 -0.041 0.000 1.044 253 E CA 0.384 56.760 56.400 -0.039 0.000 0.814 253 E CB -1.230 28.445 29.700 -0.041 0.000 1.400 253 E HN 0.430 nan 8.360 nan 0.000 0.423 254 L N 2.060 123.263 121.223 -0.033 0.000 2.455 254 L HA 0.023 4.363 4.340 0.001 0.000 0.272 254 L C 0.775 177.622 176.870 -0.039 0.000 1.174 254 L CA 0.533 55.343 54.840 -0.051 0.000 0.869 254 L CB 0.552 42.582 42.059 -0.048 0.000 1.130 254 L HN -0.067 nan 8.230 nan 0.000 0.474 255 E N 4.256 124.425 120.200 -0.051 0.000 2.442 255 E HA -0.012 4.338 4.350 0.001 0.000 0.262 255 E C -0.409 176.206 176.600 0.025 0.000 1.004 255 E CA 0.220 56.617 56.400 -0.005 0.000 0.928 255 E CB 0.356 30.063 29.700 0.011 0.000 0.937 255 E HN 0.474 nan 8.360 nan 0.000 0.446 256 E N 1.358 121.568 120.200 0.017 0.000 2.191 256 E HA 0.338 4.689 4.350 0.001 0.000 0.278 256 E C -0.170 176.436 176.600 0.009 0.000 0.972 256 E CA -0.575 55.834 56.400 0.014 0.000 0.804 256 E CB 1.809 31.517 29.700 0.013 0.000 1.110 256 E HN 0.338 nan 8.360 nan 0.000 0.394 257 V N -0.492 119.415 119.914 -0.013 0.000 3.156 257 V HA 0.480 4.601 4.120 0.001 0.000 0.311 257 V C -0.472 175.646 176.094 0.040 0.000 1.208 257 V CA -1.201 61.080 62.300 -0.032 0.000 1.063 257 V CB 1.988 33.635 31.823 -0.293 0.000 1.098 257 V HN 0.512 nan 8.190 nan 0.000 0.452 258 D N 0.053 120.505 120.400 0.086 0.000 2.380 258 D HA 0.278 4.918 4.640 0.001 0.000 0.230 258 D C 0.699 177.082 176.300 0.139 0.000 1.154 258 D CA -0.451 53.618 54.000 0.114 0.000 0.859 258 D CB 0.625 41.487 40.800 0.104 0.000 1.045 258 D HN 0.530 nan 8.370 nan 0.000 0.495 259 F N 3.544 123.508 119.950 0.023 0.000 2.106 259 F HA -0.323 4.204 4.527 0.001 0.000 0.299 259 F C 1.343 177.174 175.800 0.050 0.000 1.082 259 F CA 2.015 60.027 58.000 0.020 0.000 1.244 259 F CB 0.119 39.115 39.000 -0.007 0.000 0.997 259 F HN 0.461 nan 8.300 nan 0.000 0.486 260 D N -1.081 119.300 120.400 -0.031 0.000 2.214 260 D HA -0.067 4.574 4.640 0.001 0.000 0.217 260 D C 2.216 178.477 176.300 -0.064 0.000 0.973 260 D CA 2.139 56.071 54.000 -0.114 0.000 0.880 260 D CB -0.969 39.847 40.800 0.026 0.000 1.031 260 D HN 0.371 nan 8.370 nan 0.000 0.468 261 T N -1.226 113.332 114.554 0.007 0.000 3.215 261 T HA -0.085 4.265 4.350 0.001 0.000 0.254 261 T C 0.627 175.342 174.700 0.025 0.000 1.149 261 T CA -0.112 61.995 62.100 0.011 0.000 1.042 261 T CB -0.783 68.099 68.868 0.024 0.000 0.966 261 T HN 0.031 nan 8.240 nan 0.000 0.534 262 H N 2.279 121.327 119.070 -0.036 0.000 2.878 262 H HA 0.300 4.857 4.556 0.001 0.000 0.290 262 H C 0.204 175.536 175.328 0.006 0.000 1.065 262 H CA -0.261 55.781 56.048 -0.011 0.000 1.477 262 H CB 0.333 30.087 29.762 -0.014 0.000 1.484 262 H HN 0.097 nan 8.280 nan 0.000 0.504 263 Q N 4.651 124.107 119.800 -0.574 0.000 2.286 263 Q HA 0.074 4.414 4.340 0.001 0.000 0.257 263 Q C -0.495 175.129 176.000 -0.627 0.000 0.941 263 Q CA -0.349 55.181 55.803 -0.455 0.000 0.912 263 Q CB 0.568 29.122 28.738 -0.307 0.000 1.192 263 Q HN 0.745 nan 8.270 nan 0.000 0.410 264 Y N 0.869 120.999 120.300 -0.284 0.000 2.356 264 Y HA 0.636 5.186 4.550 0.001 0.000 0.341 264 Y C -0.389 175.506 175.900 -0.008 0.000 1.343 264 Y CA -0.766 57.292 58.100 -0.071 0.000 1.570 264 Y CB 0.858 39.379 38.460 0.101 0.000 1.558 264 Y HN 0.346 nan 8.280 nan 0.000 0.557 265 K N -0.118 120.531 120.400 0.414 0.000 2.533 265 K HA 0.659 4.980 4.320 0.001 0.000 0.272 265 K C -2.026 174.773 176.600 0.332 0.000 0.985 265 K CA -1.123 55.252 56.287 0.146 0.000 0.876 265 K CB 2.688 35.128 32.500 -0.100 0.000 1.452 265 K HN 0.469 nan 8.250 nan 0.000 0.439 266 V N 2.429 122.423 119.914 0.133 0.000 2.350 266 V HA 0.263 4.383 4.120 0.001 0.000 0.285 266 V C -0.942 175.175 176.094 0.039 0.000 1.014 266 V CA -0.840 61.588 62.300 0.212 0.000 0.831 266 V CB 0.610 32.530 31.823 0.162 0.000 1.000 266 V HN 0.635 nan 8.190 nan 0.000 0.433 267 H N 2.109 121.287 119.070 0.182 0.000 2.511 267 H HA 0.509 5.065 4.556 0.001 0.000 0.346 267 H C -0.055 175.349 175.328 0.126 0.000 1.128 267 H CA -0.357 55.771 56.048 0.134 0.000 1.342 267 H CB 1.430 31.265 29.762 0.122 0.000 1.470 267 H HN 0.425 nan 8.280 nan 0.000 0.546 268 V N 5.036 125.078 119.914 0.214 0.000 2.498 268 V HA 0.172 4.292 4.120 0.001 0.000 0.279 268 V C -1.886 174.336 176.094 0.213 0.000 1.048 268 V CA -1.682 60.727 62.300 0.182 0.000 0.967 268 V CB 0.867 32.770 31.823 0.133 0.000 0.988 268 V HN 0.732 nan 8.190 nan 0.000 0.473 269 P HA 0.460 nan 4.420 nan 0.000 0.267 269 P C -0.610 176.812 177.300 0.204 0.000 1.200 269 P CA 0.247 63.516 63.100 0.281 0.000 0.772 269 P CB 0.622 32.559 31.700 0.394 0.000 0.855 270 A N 2.628 125.562 122.820 0.190 0.000 2.606 270 A HA 0.450 4.771 4.320 0.001 0.000 0.303 270 A C -2.886 174.793 177.584 0.157 0.000 0.981 270 A CA -1.016 51.111 52.037 0.150 0.000 0.742 270 A CB -0.706 18.377 19.000 0.137 0.000 1.229 270 A HN 0.309 nan 8.150 nan 0.000 0.401 276 Q N 1.732 121.589 119.800 0.095 0.000 2.444 276 Q HA 0.095 4.436 4.340 0.001 0.000 0.206 276 Q C 0.559 176.750 176.000 0.318 0.000 0.948 276 Q CA 0.466 56.360 55.803 0.152 0.000 0.946 276 Q CB 0.642 29.443 28.738 0.105 0.000 1.027 276 Q HN 0.564 nan 8.270 nan 0.000 0.513 277 W N 0.092 121.397 121.300 0.008 0.000 2.846 277 W HA 0.288 4.949 4.660 0.001 0.000 0.273 277 W C 1.228 177.760 176.519 0.022 0.000 1.081 277 W CA 0.873 58.206 57.345 -0.020 0.000 1.692 277 W CB -0.661 28.739 29.460 -0.100 0.000 1.106 277 W HN 0.119 nan 8.180 nan 0.000 0.577 278 G N 1.824 110.809 108.800 0.309 0.000 2.298 278 G HA2 -0.264 3.697 3.960 0.001 0.000 0.287 278 G HA3 -0.264 3.697 3.960 0.001 0.000 0.287 278 G C 0.300 175.309 174.900 0.182 0.000 1.075 278 G CA 0.480 45.721 45.100 0.234 0.000 0.960 278 G HN 0.598 nan 8.290 nan 0.000 0.502 279 I N -3.797 116.883 120.570 0.184 0.000 4.620 279 I HA 0.491 4.662 4.170 0.001 0.000 0.347 279 I C 1.025 177.217 176.117 0.126 0.000 1.302 279 I CA 0.047 61.421 61.300 0.122 0.000 1.277 279 I CB 0.164 38.200 38.000 0.062 0.000 1.566 279 I HN 0.269 nan 8.210 nan 0.000 0.547 280 G N 1.748 110.648 108.800 0.166 0.000 2.531 280 G HA2 0.636 4.596 3.960 0.001 0.000 0.253 280 G HA3 0.636 4.596 3.960 0.001 0.000 0.253 280 G C -0.212 174.801 174.900 0.189 0.000 1.439 280 G CA 0.432 45.629 45.100 0.163 0.000 1.056 280 G HN 0.339 nan 8.290 nan 0.000 0.555 281 T N -3.219 111.463 114.554 0.213 0.000 2.888 281 T HA 0.690 5.041 4.350 0.001 0.000 0.288 281 T C 0.663 175.505 174.700 0.236 0.000 1.063 281 T CA 0.289 62.500 62.100 0.185 0.000 1.010 281 T CB 1.130 70.072 68.868 0.123 0.000 1.214 281 T HN 2.185 nan 8.240 nan 0.000 0.533 282 G N -0.705 108.166 108.800 0.119 0.000 2.682 282 G HA2 0.338 4.298 3.960 0.001 0.000 0.256 282 G HA3 0.338 4.298 3.960 0.001 0.000 0.256 282 G C 0.074 174.900 174.900 -0.124 0.000 1.333 282 G CA -0.026 45.088 45.100 0.023 0.000 0.904 282 G HN 2.033 nan 8.290 nan 0.000 0.569 283 G N -3.195 105.310 108.800 -0.492 0.000 2.430 283 G HA2 0.681 4.642 3.960 0.001 0.000 0.300 283 G HA3 0.681 4.642 3.960 0.001 0.000 0.300 283 G C -2.235 171.953 174.900 -1.186 0.000 1.330 283 G CA 0.488 44.775 45.100 -1.355 0.000 0.813 283 G HN 0.622 nan 8.290 nan 0.000 0.487 284 P HA -0.156 nan 4.420 nan 0.000 0.218 284 P C 1.655 178.694 177.300 -0.435 0.000 1.150 284 P CA 1.501 64.124 63.100 -0.796 0.000 0.841 284 P CB 0.191 31.512 31.700 -0.631 0.000 0.784 285 Q N -1.532 118.038 119.800 -0.383 0.000 2.224 285 Q HA -0.089 4.252 4.340 0.001 0.000 0.203 285 Q C 1.588 177.463 176.000 -0.209 0.000 0.970 285 Q CA 1.706 57.372 55.803 -0.228 0.000 0.865 285 Q CB -0.608 28.023 28.738 -0.179 0.000 0.922 285 Q HN 0.351 nan 8.270 nan 0.000 0.445 286 T N -2.249 112.167 114.554 -0.229 0.000 3.244 286 T HA 0.335 4.686 4.350 0.001 0.000 0.254 286 T C 0.229 174.836 174.700 -0.155 0.000 1.024 286 T CA -0.206 61.796 62.100 -0.162 0.000 0.920 286 T CB -0.129 68.674 68.868 -0.110 0.000 1.042 286 T HN -0.044 nan 8.240 nan 0.000 0.572 287 L N 0.763 121.866 121.223 -0.199 0.000 2.319 287 L HA 0.594 4.934 4.340 0.001 0.000 0.267 287 L C -2.320 174.405 176.870 -0.242 0.000 1.011 287 L CA -2.986 51.753 54.840 -0.169 0.000 0.818 287 L CB 1.539 43.508 42.059 -0.150 0.000 1.316 287 L HN -0.060 nan 8.230 nan 0.000 0.432 288 P HA 0.033 nan 4.420 nan 0.000 0.267 288 P C -1.064 176.026 177.300 -0.350 0.000 1.201 288 P CA 0.066 62.979 63.100 -0.312 0.000 0.775 288 P CB 0.239 31.805 31.700 -0.222 0.000 0.854 289 H N 2.312 121.216 119.070 -0.276 0.000 2.652 289 H HA 0.205 4.761 4.556 0.001 0.000 0.349 289 H C -1.601 173.405 175.328 -0.537 0.000 1.099 289 H CA -1.454 54.404 56.048 -0.317 0.000 1.417 289 H CB -0.150 29.490 29.762 -0.203 0.000 1.457 289 H HN 0.398 nan 8.280 nan 0.000 0.568 290 P HA 0.061 nan 4.420 nan 0.000 0.271 290 P C -0.977 176.212 177.300 -0.185 0.000 1.216 290 P CA 0.157 63.100 63.100 -0.262 0.000 0.776 290 P CB 1.038 32.458 31.700 -0.465 0.000 0.881 291 H N -0.041 119.023 119.070 -0.009 0.000 2.717 291 H HA 0.509 5.065 4.556 0.001 0.000 0.366 291 H C -0.034 175.296 175.328 0.004 0.000 1.132 291 H CA -1.322 54.721 56.048 -0.009 0.000 1.180 291 H CB 1.937 31.700 29.762 0.001 0.000 1.678 291 H HN 0.523 nan 8.280 nan 0.000 0.537 292 A N 2.622 125.516 122.820 0.124 0.000 2.561 292 A HA -0.101 4.220 4.320 0.001 0.000 0.234 292 A C 0.472 178.102 177.584 0.076 0.000 1.055 292 A CA -0.025 52.055 52.037 0.071 0.000 0.756 292 A CB -0.103 18.922 19.000 0.041 0.000 0.986 292 A HN 0.874 nan 8.150 nan 0.000 0.505 293 N N 2.432 121.165 118.700 0.055 0.000 2.452 293 N HA 0.146 4.886 4.740 0.001 0.000 0.266 293 N C -2.512 173.018 175.510 0.033 0.000 1.175 293 N CA -1.218 51.864 53.050 0.053 0.000 0.945 293 N CB 0.439 38.940 38.487 0.023 0.000 1.063 293 N HN 0.267 nan 8.380 nan 0.000 0.472 294 P HA 0.026 nan 4.420 nan 0.000 0.262 294 P C 0.036 177.351 177.300 0.025 0.000 1.182 294 P CA 0.598 63.720 63.100 0.036 0.000 0.761 294 P CB 0.419 32.148 31.700 0.049 0.000 0.795 295 G N 2.573 111.383 108.800 0.015 0.000 2.291 295 G HA2 -0.238 3.723 3.960 0.001 0.000 0.271 295 G HA3 -0.238 3.723 3.960 0.001 0.000 0.271 295 G C -0.086 174.795 174.900 -0.032 0.000 1.099 295 G CA -0.640 44.465 45.100 0.008 0.000 0.919 295 G HN 0.456 nan 8.290 nan 0.000 0.496 296 L N -0.490 120.705 121.223 -0.046 0.000 2.540 296 L HA 0.266 4.607 4.340 0.001 0.000 0.276 296 L C 1.575 178.341 176.870 -0.174 0.000 1.212 296 L CA 0.202 54.949 54.840 -0.156 0.000 0.893 296 L CB -0.086 41.938 42.059 -0.059 0.000 1.138 296 L HN 0.396 nan 8.230 nan 0.000 0.491 297 F N 0.676 120.324 119.950 -0.502 0.000 3.057 297 F HA -0.265 4.262 4.527 0.001 0.000 0.287 297 F C 0.628 175.837 175.800 -0.985 0.000 0.834 297 F CA 0.627 57.923 58.000 -1.174 0.000 1.147 297 F CB -1.657 36.967 39.000 -0.626 0.000 1.245 297 F HN 0.586 nan 8.300 nan 0.000 0.509 298 Q N -0.554 119.046 119.800 -0.334 0.000 2.347 298 Q HA 0.541 4.881 4.340 0.001 0.000 0.271 298 Q C 0.280 176.450 176.000 0.284 0.000 1.064 298 Q CA -0.455 55.376 55.803 0.046 0.000 0.800 298 Q CB 2.586 31.343 28.738 0.032 0.000 1.304 298 Q HN 0.246 nan 8.270 nan 0.000 0.438 299 T N -1.704 113.048 114.554 0.330 0.000 2.899 299 T HA 0.435 4.785 4.350 0.001 0.000 0.284 299 T C 1.240 176.015 174.700 0.125 0.000 1.004 299 T CA 0.019 62.255 62.100 0.227 0.000 1.043 299 T CB 1.301 70.270 68.868 0.168 0.000 1.013 299 T HN 0.671 nan 8.240 nan 0.000 0.518 300 A N 0.865 123.735 122.820 0.084 0.000 2.042 300 A HA -0.151 4.170 4.320 0.001 0.000 0.222 300 A C 2.263 179.881 177.584 0.058 0.000 1.167 300 A CA 1.654 53.728 52.037 0.061 0.000 0.649 300 A CB -0.944 18.085 19.000 0.048 0.000 0.809 300 A HN 0.867 nan 8.150 nan 0.000 0.457 301 E N -0.219 120.020 120.200 0.064 0.000 2.153 301 E HA -0.098 4.253 4.350 0.001 0.000 0.194 301 E C 2.346 178.979 176.600 0.055 0.000 0.988 301 E CA 1.084 57.518 56.400 0.056 0.000 0.811 301 E CB -0.714 29.022 29.700 0.060 0.000 0.746 301 E HN 0.589 nan 8.360 nan 0.000 0.466 302 A N 1.390 124.250 122.820 0.067 0.000 1.903 302 A HA -0.240 4.081 4.320 0.001 0.000 0.219 302 A C 1.617 179.226 177.584 0.042 0.000 1.191 302 A CA 1.647 53.719 52.037 0.057 0.000 0.638 302 A CB -0.454 18.584 19.000 0.063 0.000 0.823 302 A HN 0.341 nan 8.150 nan 0.000 0.451 303 E N 0.000 120.224 120.200 0.041 0.000 2.725 303 E HA 0.000 4.351 4.350 0.001 0.000 0.291 303 E CA 0.000 56.419 56.400 0.031 0.000 0.976 303 E CB 0.000 29.720 29.700 0.033 0.000 0.812 303 E HN 0.000 nan 8.360 nan 0.000 0.440