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 1yga_1_A DATA FIRST_RESID 7 DATA SEQUENCE DNKYGVITIG DEKKFQATIA PLGATLVDLK VNGQSVVQGY SNVQDYLTDG DATA SEQUENCE NMMGATVGRY ANRIAKGVFS LDDGPHKLTV NNCGNTNHSS ISSLNLKQYK DATA SEQUENCE ASPVENPSKG VYVVEFKLLD DHTQPNPNEF PGDLEVTVKY TLNVAEMTLD DATA SEQUENCE MEYQAQLVRG DATPINMTNH SYFNLNKVKS EKSIRGTEVK VCSNKSLEVT DATA SEQUENCE EGALLPTGKI IERNIATFDS TKPTVLHEDT PVFDCTFIID ANKDLKTTDS DATA SEQUENCE VSVNKLVPVF KAYHPESHIK FEVSTTEPTV HLYTGDNLCG KFVPRSGFAV DATA SEQUENCE QQGRYVDAIN RDEWRGCVLL KRGEVYTSKT QYKFDI 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 7 D HA 0.000 nan 4.640 nan 0.000 0.175 7 D C 0.000 176.291 176.300 -0.015 0.000 2.045 7 D CA 0.000 53.998 54.000 -0.003 0.000 0.868 7 D CB 0.000 40.798 40.800 -0.003 0.000 0.688 8 N N 0.885 119.577 118.700 -0.013 0.000 2.525 8 N HA 0.107 4.846 4.740 -0.001 0.000 0.271 8 N C 0.941 176.399 175.510 -0.086 0.000 1.194 8 N CA -0.591 52.439 53.050 -0.033 0.000 0.964 8 N CB 2.217 40.708 38.487 0.006 0.000 1.126 8 N HN -0.106 nan 8.380 nan 0.000 0.452 9 K N 0.909 121.183 120.400 -0.209 0.000 2.097 9 K HA -0.151 4.169 4.320 -0.001 0.000 0.206 9 K C 0.073 176.391 176.600 -0.470 0.000 1.049 9 K CA 1.210 57.246 56.287 -0.419 0.000 0.933 9 K CB -0.088 31.979 32.500 -0.722 0.000 0.717 9 K HN 0.693 nan 8.250 nan 0.000 0.442 10 Y N 0.069 120.384 120.300 0.026 0.000 2.683 10 Y HA 0.295 4.844 4.550 -0.001 0.000 0.297 10 Y C 0.803 176.718 175.900 0.026 0.000 1.147 10 Y CA -0.444 57.673 58.100 0.027 0.000 1.274 10 Y CB 0.208 38.685 38.460 0.029 0.000 1.143 10 Y HN -0.015 nan 8.280 nan 0.000 0.527 11 G N 0.322 109.174 108.800 0.087 0.000 2.528 11 G HA2 0.529 4.489 3.960 -0.001 0.000 0.289 11 G HA3 0.529 4.489 3.960 -0.001 0.000 0.289 11 G C -0.439 174.494 174.900 0.055 0.000 1.192 11 G CA -0.327 44.814 45.100 0.069 0.000 0.921 11 G HN 0.101 nan 8.290 nan 0.000 0.512 12 V N -1.940 117.998 119.914 0.039 0.000 3.113 12 V HA 0.789 4.909 4.120 -0.001 0.000 0.316 12 V C -0.404 175.701 176.094 0.018 0.000 1.125 12 V CA -1.293 61.018 62.300 0.020 0.000 1.026 12 V CB 1.928 33.752 31.823 0.002 0.000 1.080 12 V HN 0.608 nan 8.190 nan 0.000 0.444 13 I N 1.926 122.505 120.570 0.014 0.000 2.447 13 I HA 0.512 4.681 4.170 -0.001 0.000 0.287 13 I C -0.113 175.976 176.117 -0.047 0.000 1.023 13 I CA -0.345 60.958 61.300 0.004 0.000 1.083 13 I CB 2.276 40.311 38.000 0.059 0.000 1.245 13 I HN 0.934 nan 8.210 nan 0.000 0.434 14 T N 5.254 119.763 114.554 -0.076 0.000 2.829 14 T HA 0.813 5.162 4.350 -0.001 0.000 0.282 14 T C -0.388 174.207 174.700 -0.175 0.000 0.990 14 T CA -0.649 61.378 62.100 -0.122 0.000 1.028 14 T CB 1.626 70.425 68.868 -0.115 0.000 0.951 14 T HN 0.519 nan 8.240 nan 0.000 0.460 15 I N -0.913 119.526 120.570 -0.218 0.000 2.619 15 I HA 0.853 5.022 4.170 -0.001 0.000 0.292 15 I C 0.209 176.101 176.117 -0.374 0.000 1.100 15 I CA -0.770 60.320 61.300 -0.350 0.000 1.043 15 I CB 1.661 39.564 38.000 -0.162 0.000 1.239 15 I HN 1.180 nan 8.210 nan 0.000 0.420 16 G N 3.806 112.191 108.800 -0.692 0.000 2.466 16 G HA2 -0.096 3.864 3.960 -0.001 0.000 0.316 16 G HA3 -0.096 3.864 3.960 -0.001 0.000 0.316 16 G C -1.765 173.045 174.900 -0.150 0.000 1.270 16 G CA -0.313 44.641 45.100 -0.243 0.000 0.982 16 G HN 0.981 nan 8.290 nan 0.000 0.506 17 D N -0.071 120.344 120.400 0.025 0.000 2.329 17 D HA 0.391 5.031 4.640 -0.001 0.000 0.232 17 D C 1.250 177.551 176.300 0.003 0.000 1.088 17 D CA -0.222 53.797 54.000 0.031 0.000 0.835 17 D CB 1.553 42.413 40.800 0.100 0.000 1.078 17 D HN 0.559 nan 8.370 nan 0.000 0.495 18 E N 2.828 123.010 120.200 -0.030 0.000 2.209 18 E HA -0.209 4.141 4.350 -0.001 0.000 0.196 18 E C 0.867 177.459 176.600 -0.013 0.000 0.993 18 E CA 1.187 57.563 56.400 -0.040 0.000 0.819 18 E CB 0.369 30.043 29.700 -0.043 0.000 0.745 18 E HN 0.398 nan 8.360 nan 0.000 0.477 19 K N -0.425 119.981 120.400 0.011 0.000 2.305 19 K HA 0.000 4.320 4.320 -0.001 0.000 0.199 19 K C 1.701 178.331 176.600 0.049 0.000 1.047 19 K CA 0.700 57.002 56.287 0.024 0.000 0.976 19 K CB 0.325 32.841 32.500 0.026 0.000 0.765 19 K HN -0.006 nan 8.250 nan 0.000 0.474 20 K N -0.716 119.731 120.400 0.077 0.000 2.378 20 K HA 0.174 4.494 4.320 -0.001 0.000 0.222 20 K C -0.359 176.377 176.600 0.226 0.000 1.178 20 K CA 0.090 56.454 56.287 0.129 0.000 0.827 20 K CB 0.499 33.081 32.500 0.135 0.000 1.412 20 K HN -0.118 nan 8.250 nan 0.000 0.443 21 F N 2.098 122.057 119.950 0.015 0.000 2.653 21 F HA 0.322 4.849 4.527 -0.001 0.000 0.327 21 F C -1.662 174.140 175.800 0.004 0.000 1.195 21 F CA -0.548 57.455 58.000 0.006 0.000 0.993 21 F CB 1.845 40.878 39.000 0.055 0.000 1.259 21 F HN -0.066 nan 8.300 nan 0.000 0.478 22 Q N 4.543 124.103 119.800 -0.400 0.000 2.345 22 Q HA 0.851 5.191 4.340 -0.001 0.000 0.275 22 Q C -2.041 173.695 176.000 -0.441 0.000 1.063 22 Q CA -0.928 54.673 55.803 -0.337 0.000 0.819 22 Q CB 2.451 31.072 28.738 -0.195 0.000 1.356 22 Q HN 0.837 nan 8.270 nan 0.000 0.418 23 A N 2.139 124.757 122.820 -0.337 0.000 2.356 23 A HA 0.703 5.023 4.320 -0.001 0.000 0.310 23 A C -0.960 176.495 177.584 -0.216 0.000 1.075 23 A CA -0.493 51.373 52.037 -0.285 0.000 0.746 23 A CB 1.908 20.758 19.000 -0.249 0.000 1.221 23 A HN 0.615 nan 8.150 nan 0.000 0.443 24 T N 2.934 117.373 114.554 -0.192 0.000 2.758 24 T HA 0.596 4.945 4.350 -0.001 0.000 0.285 24 T C -0.394 174.193 174.700 -0.189 0.000 0.981 24 T CA 0.194 62.203 62.100 -0.152 0.000 0.965 24 T CB 0.020 68.825 68.868 -0.104 0.000 0.927 24 T HN 0.438 nan 8.240 nan 0.000 0.448 25 I N 2.367 122.826 120.570 -0.186 0.000 2.498 25 I HA 0.660 4.830 4.170 -0.001 0.000 0.290 25 I C 0.016 176.028 176.117 -0.176 0.000 1.032 25 I CA -1.162 59.974 61.300 -0.272 0.000 1.073 25 I CB 1.886 39.646 38.000 -0.400 0.000 1.251 25 I HN 0.620 nan 8.210 nan 0.000 0.426 26 A N 6.770 129.417 122.820 -0.289 0.000 2.305 26 A HA 0.689 5.009 4.320 -0.001 0.000 0.322 26 A C -2.127 175.255 177.584 -0.338 0.000 1.187 26 A CA -1.648 50.265 52.037 -0.206 0.000 0.825 26 A CB 0.726 19.622 19.000 -0.175 0.000 1.164 26 A HN 0.530 nan 8.150 nan 0.000 0.498 27 P HA -0.101 nan 4.420 nan 0.000 0.218 27 P C 0.513 177.773 177.300 -0.068 0.000 1.148 27 P CA 0.450 63.560 63.100 0.018 0.000 0.822 27 P CB -0.001 31.813 31.700 0.190 0.000 0.784 28 L N 0.300 121.478 121.223 -0.075 0.000 2.678 28 L HA 0.285 4.624 4.340 -0.001 0.000 0.276 28 L C 1.193 177.995 176.870 -0.113 0.000 1.142 28 L CA 0.668 55.492 54.840 -0.028 0.000 0.961 28 L CB -1.506 40.570 42.059 0.027 0.000 1.291 28 L HN 0.312 nan 8.230 nan 0.000 0.476 29 G N 3.799 112.601 108.800 0.003 0.000 2.166 29 G HA2 -0.129 3.831 3.960 -0.001 0.000 0.260 29 G HA3 -0.129 3.831 3.960 -0.001 0.000 0.260 29 G C 0.857 175.410 174.900 -0.578 0.000 0.986 29 G CA 0.397 45.438 45.100 -0.098 0.000 0.683 29 G HN 2.219 nan 8.290 nan 0.000 0.527 30 A N -1.850 120.445 122.820 -0.875 0.000 2.687 30 A HA -0.019 4.300 4.320 -0.001 0.000 0.299 30 A C 0.885 178.090 177.584 -0.632 0.000 1.497 30 A CA 2.016 53.363 52.037 -1.150 0.000 0.751 30 A CB -2.142 16.103 19.000 -1.259 0.000 1.048 30 A HN 1.809 nan 8.150 nan 0.000 0.464 31 T N 0.344 114.573 114.554 -0.542 0.000 2.851 31 T HA 0.412 4.762 4.350 -0.001 0.000 0.298 31 T C 0.336 174.814 174.700 -0.370 0.000 0.977 31 T CA 0.200 62.050 62.100 -0.417 0.000 1.126 31 T CB 1.006 69.527 68.868 -0.579 0.000 0.916 31 T HN 0.975 nan 8.240 nan 0.000 0.529 32 L N 6.381 127.471 121.223 -0.221 0.000 2.356 32 L HA 0.244 4.583 4.340 -0.001 0.000 0.282 32 L C 1.066 177.846 176.870 -0.150 0.000 1.132 32 L CA 0.300 55.033 54.840 -0.178 0.000 0.923 32 L CB -0.365 41.690 42.059 -0.008 0.000 1.278 32 L HN 0.557 nan 8.230 nan 0.000 0.436 33 V N 2.464 122.280 119.914 -0.163 0.000 2.307 33 V HA -0.044 4.076 4.120 -0.001 0.000 0.245 33 V C 0.773 176.860 176.094 -0.012 0.000 1.045 33 V CA 1.523 63.809 62.300 -0.023 0.000 1.024 33 V CB -0.485 31.339 31.823 0.002 0.000 0.651 33 V HN 0.796 nan 8.190 nan 0.000 0.449 34 D N -2.047 118.306 120.400 -0.079 0.000 2.602 34 D HA 0.585 5.225 4.640 -0.001 0.000 0.236 34 D C -1.692 174.517 176.300 -0.152 0.000 1.209 34 D CA -0.425 53.514 54.000 -0.101 0.000 0.831 34 D CB 2.372 43.123 40.800 -0.083 0.000 1.478 34 D HN -0.023 nan 8.370 nan 0.000 0.438 35 L N 1.514 122.629 121.223 -0.181 0.000 2.596 35 L HA 0.424 4.763 4.340 -0.001 0.000 0.265 35 L C -1.500 175.190 176.870 -0.300 0.000 0.962 35 L CA -0.300 54.379 54.840 -0.268 0.000 0.891 35 L CB 1.294 43.241 42.059 -0.186 0.000 1.248 35 L HN 0.288 nan 8.230 nan 0.000 0.410 36 K N 4.332 124.537 120.400 -0.325 0.000 2.206 36 K HA 0.774 5.094 4.320 -0.001 0.000 0.264 36 K C -0.845 175.644 176.600 -0.185 0.000 0.967 36 K CA -0.900 55.249 56.287 -0.229 0.000 0.844 36 K CB 2.586 34.996 32.500 -0.150 0.000 1.099 36 K HN 0.423 nan 8.250 nan 0.000 0.441 37 V N 0.592 120.440 119.914 -0.110 0.000 2.350 37 V HA 0.373 4.492 4.120 -0.001 0.000 0.285 37 V C -0.341 175.780 176.094 0.045 0.000 1.014 37 V CA -0.844 61.481 62.300 0.042 0.000 0.831 37 V CB 0.843 32.646 31.823 -0.035 0.000 1.000 37 V HN 0.866 nan 8.190 nan 0.000 0.433 38 N N 3.870 122.617 118.700 0.079 0.000 2.758 38 N HA -0.170 4.570 4.740 -0.001 0.000 0.248 38 N C 1.227 176.752 175.510 0.025 0.000 1.076 38 N CA 1.852 54.936 53.050 0.058 0.000 0.696 38 N CB -1.351 37.175 38.487 0.065 0.000 0.979 38 N HN 2.115 nan 8.380 nan 0.000 0.550 39 G N -0.867 107.936 108.800 0.005 0.000 2.184 39 G HA2 -0.374 3.586 3.960 -0.001 0.000 0.264 39 G HA3 -0.374 3.586 3.960 -0.001 0.000 0.264 39 G C -0.109 174.773 174.900 -0.031 0.000 0.975 39 G CA 0.793 45.883 45.100 -0.016 0.000 0.642 39 G HN 0.703 nan 8.290 nan 0.000 0.536 40 Q N 0.703 120.482 119.800 -0.035 0.000 2.325 40 Q HA 0.613 4.952 4.340 -0.001 0.000 0.262 40 Q C 0.286 176.237 176.000 -0.082 0.000 0.968 40 Q CA -0.219 55.555 55.803 -0.048 0.000 0.877 40 Q CB 1.113 29.833 28.738 -0.030 0.000 1.253 40 Q HN 0.266 nan 8.270 nan 0.000 0.448 41 S N 2.303 117.953 115.700 -0.083 0.000 2.533 41 S HA 0.116 4.586 4.470 -0.001 0.000 0.282 41 S C 0.538 175.075 174.600 -0.104 0.000 1.304 41 S CA -0.189 57.949 58.200 -0.104 0.000 1.063 41 S CB 0.475 63.624 63.200 -0.084 0.000 0.881 41 S HN 0.606 nan 8.310 nan 0.000 0.493 42 V N 3.181 123.014 119.914 -0.135 0.000 3.276 42 V HA 0.485 4.605 4.120 -0.001 0.000 0.319 42 V C -0.055 175.975 176.094 -0.105 0.000 1.427 42 V CA 0.086 62.327 62.300 -0.098 0.000 1.102 42 V CB -0.394 31.353 31.823 -0.127 0.000 1.020 42 V HN 0.715 nan 8.190 nan 0.000 0.456 43 V N -3.315 116.499 119.914 -0.167 0.000 3.049 43 V HA 0.667 4.787 4.120 -0.001 0.000 0.309 43 V C -0.813 175.165 176.094 -0.195 0.000 1.148 43 V CA -0.743 61.397 62.300 -0.267 0.000 0.990 43 V CB 2.086 33.698 31.823 -0.353 0.000 1.039 43 V HN 0.187 nan 8.190 nan 0.000 0.430 44 Q N 1.208 120.870 119.800 -0.229 0.000 2.299 44 Q HA 0.793 5.132 4.340 -0.001 0.000 0.246 44 Q C 0.294 176.162 176.000 -0.220 0.000 0.935 44 Q CA 0.668 56.337 55.803 -0.223 0.000 0.887 44 Q CB 1.638 30.099 28.738 -0.462 0.000 1.223 44 Q HN 1.364 nan 8.270 nan 0.000 0.439 45 G N 0.391 109.108 108.800 -0.138 0.000 2.490 45 G HA2 0.480 4.439 3.960 -0.001 0.000 0.308 45 G HA3 0.480 4.439 3.960 -0.001 0.000 0.308 45 G C -1.994 172.748 174.900 -0.263 0.000 1.286 45 G CA -0.611 44.409 45.100 -0.134 0.000 0.825 45 G HN 0.411 nan 8.290 nan 0.000 0.479 46 Y N -0.303 119.984 120.300 -0.022 0.000 2.485 46 Y HA 0.499 5.049 4.550 -0.001 0.000 0.345 46 Y C 1.472 177.375 175.900 0.005 0.000 0.998 46 Y CA -0.482 57.556 58.100 -0.103 0.000 1.059 46 Y CB 2.730 40.978 38.460 -0.353 0.000 1.234 46 Y HN 0.444 nan 8.280 nan 0.000 0.461 47 S N 0.461 116.253 115.700 0.153 0.000 2.362 47 S HA -0.114 4.356 4.470 -0.001 0.000 0.221 47 S C 0.526 175.182 174.600 0.093 0.000 1.032 47 S CA 0.673 58.927 58.200 0.090 0.000 0.973 47 S CB -0.175 63.048 63.200 0.039 0.000 0.849 47 S HN 0.581 nan 8.310 nan 0.000 0.465 48 N N 1.723 120.459 118.700 0.060 0.000 2.420 48 N HA 0.185 4.925 4.740 -0.001 0.000 0.249 48 N C 0.620 176.149 175.510 0.031 0.000 1.033 48 N CA -0.095 52.960 53.050 0.009 0.000 0.944 48 N CB 1.121 39.561 38.487 -0.078 0.000 1.113 48 N HN -0.103 nan 8.380 nan 0.000 0.502 49 V N 3.467 123.463 119.914 0.137 0.000 2.568 49 V HA -0.227 3.893 4.120 -0.001 0.000 0.253 49 V C 2.311 178.495 176.094 0.149 0.000 1.072 49 V CA 1.573 64.056 62.300 0.305 0.000 1.084 49 V CB -0.666 31.328 31.823 0.285 0.000 0.676 49 V HN 0.744 nan 8.190 nan 0.000 0.469 50 Q N -0.136 119.527 119.800 -0.228 0.000 2.234 50 Q HA -0.257 4.082 4.340 -0.001 0.000 0.206 50 Q C 1.703 177.498 176.000 -0.341 0.000 0.980 50 Q CA 1.686 57.141 55.803 -0.580 0.000 0.869 50 Q CB -0.074 28.180 28.738 -0.807 0.000 0.912 50 Q HN 0.624 nan 8.270 nan 0.000 0.436 51 D N -0.715 119.445 120.400 -0.401 0.000 2.310 51 D HA -0.143 4.497 4.640 -0.001 0.000 0.212 51 D C 0.988 176.886 176.300 -0.670 0.000 0.965 51 D CA 0.807 54.401 54.000 -0.677 0.000 0.879 51 D CB -0.157 39.929 40.800 -1.189 0.000 0.921 51 D HN 0.398 nan 8.370 nan 0.000 0.510 52 Y N 0.572 120.692 120.300 -0.299 0.000 2.352 52 Y HA -0.024 4.525 4.550 -0.001 0.000 0.292 52 Y C 2.263 178.147 175.900 -0.027 0.000 1.136 52 Y CA 0.466 58.541 58.100 -0.041 0.000 1.227 52 Y CB -0.238 38.267 38.460 0.075 0.000 0.991 52 Y HN -0.021 nan 8.280 nan 0.000 0.545 53 L N -0.720 120.550 121.223 0.078 0.000 2.131 53 L HA -0.198 4.141 4.340 -0.001 0.000 0.210 53 L C 2.148 179.031 176.870 0.021 0.000 1.092 53 L CA 1.966 56.842 54.840 0.060 0.000 0.759 53 L CB -0.715 41.367 42.059 0.039 0.000 0.903 53 L HN 0.328 nan 8.230 nan 0.000 0.435 54 T N -5.387 109.142 114.554 -0.042 0.000 3.054 54 T HA 0.041 4.391 4.350 -0.001 0.000 0.255 54 T C 0.418 175.114 174.700 -0.006 0.000 1.035 54 T CA -0.450 61.630 62.100 -0.033 0.000 0.941 54 T CB -0.285 68.541 68.868 -0.069 0.000 1.026 54 T HN 0.142 nan 8.240 nan 0.000 0.533 55 D N 1.203 121.610 120.400 0.011 0.000 2.488 55 D HA 0.345 4.984 4.640 -0.001 0.000 0.238 55 D C 1.049 177.416 176.300 0.111 0.000 1.138 55 D CA 0.411 54.479 54.000 0.113 0.000 0.873 55 D CB 0.366 41.315 40.800 0.248 0.000 1.183 55 D HN 0.284 nan 8.370 nan 0.000 0.458 56 G N 3.013 111.882 108.800 0.115 0.000 4.098 56 G HA2 0.050 4.010 3.960 -0.001 0.000 0.300 56 G HA3 0.050 4.010 3.960 -0.001 0.000 0.300 56 G C 0.237 175.196 174.900 0.097 0.000 1.187 56 G CA -0.417 44.740 45.100 0.094 0.000 0.964 56 G HN 0.543 nan 8.290 nan 0.000 0.559 57 N N 0.208 118.962 118.700 0.089 0.000 2.113 57 N HA 0.053 4.793 4.740 -0.001 0.000 0.223 57 N C 1.017 176.527 175.510 -0.001 0.000 1.310 57 N CA -0.260 52.831 53.050 0.068 0.000 0.896 57 N CB 0.543 39.000 38.487 -0.050 0.000 1.097 57 N HN 0.049 nan 8.380 nan 0.000 0.507 58 M N 0.001 119.583 119.600 -0.030 0.000 2.751 58 M HA -0.180 4.300 4.480 -0.001 0.000 0.199 58 M C 0.072 176.348 176.300 -0.040 0.000 0.550 58 M CA 0.335 55.543 55.300 -0.153 0.000 0.640 58 M CB -2.163 30.094 32.600 -0.571 0.000 2.351 58 M HN 0.229 nan 8.290 nan 0.000 0.613 59 M N 1.473 121.148 119.600 0.125 0.000 2.336 59 M HA 0.334 4.814 4.480 -0.001 0.000 0.371 59 M C 1.447 177.886 176.300 0.233 0.000 1.542 59 M CA 1.682 57.077 55.300 0.159 0.000 0.959 59 M CB -0.142 32.428 32.600 -0.050 0.000 2.033 59 M HN 0.642 nan 8.290 nan 0.000 0.472 60 G N 4.584 113.472 108.800 0.146 0.000 2.441 60 G HA2 -0.005 3.955 3.960 -0.001 0.000 0.298 60 G HA3 -0.005 3.955 3.960 -0.001 0.000 0.298 60 G C 0.002 174.911 174.900 0.016 0.000 0.949 60 G CA 0.482 45.607 45.100 0.042 0.000 1.072 60 G HN 1.375 nan 8.290 nan 0.000 0.512 61 A N -0.492 122.345 122.820 0.028 0.000 2.354 61 A HA 0.894 5.214 4.320 -0.001 0.000 0.321 61 A C 0.355 177.930 177.584 -0.015 0.000 1.125 61 A CA -0.082 51.942 52.037 -0.021 0.000 0.799 61 A CB 1.331 20.326 19.000 -0.009 0.000 1.293 61 A HN 0.628 nan 8.150 nan 0.000 0.452 62 T N 1.888 116.403 114.554 -0.066 0.000 2.747 62 T HA 0.400 4.750 4.350 -0.001 0.000 0.301 62 T C 0.053 174.690 174.700 -0.105 0.000 0.952 62 T CA -0.096 61.949 62.100 -0.093 0.000 0.983 62 T CB 0.016 68.772 68.868 -0.186 0.000 0.930 62 T HN 0.416 nan 8.240 nan 0.000 0.494 63 V N 3.445 123.304 119.914 -0.090 0.000 2.614 63 V HA 0.719 4.839 4.120 -0.001 0.000 0.291 63 V C 0.941 176.970 176.094 -0.109 0.000 1.049 63 V CA -0.013 62.241 62.300 -0.077 0.000 1.038 63 V CB 0.866 32.644 31.823 -0.075 0.000 0.980 63 V HN 1.087 nan 8.190 nan 0.000 0.481 64 G N 3.887 112.645 108.800 -0.070 0.000 2.368 64 G HA2 0.350 4.310 3.960 -0.001 0.000 0.293 64 G HA3 0.350 4.310 3.960 -0.001 0.000 0.293 64 G C -0.228 174.601 174.900 -0.119 0.000 1.467 64 G CA -0.852 44.158 45.100 -0.150 0.000 0.804 64 G HN 0.542 nan 8.290 nan 0.000 0.535 65 R N -1.113 119.197 120.500 -0.317 0.000 2.313 65 R HA 0.157 4.497 4.340 -0.001 0.000 0.199 65 R C -0.278 175.791 176.300 -0.385 0.000 0.958 65 R CA 0.417 56.246 56.100 -0.451 0.000 1.047 65 R CB 0.279 30.178 30.300 -0.668 0.000 0.955 65 R HN 0.343 nan 8.270 nan 0.000 0.481 66 Y N 0.951 121.064 120.300 -0.312 0.000 2.327 66 Y HA 0.457 5.006 4.550 -0.000 0.000 0.325 66 Y C -0.569 175.350 175.900 0.032 0.000 0.999 66 Y CA -1.123 56.898 58.100 -0.131 0.000 1.195 66 Y CB 1.297 39.735 38.460 -0.038 0.000 1.132 66 Y HN 0.033 nan 8.280 nan 0.000 0.455 67 A N 4.982 127.768 122.820 -0.057 0.000 2.332 67 A HA 0.383 4.703 4.320 -0.001 0.000 0.258 67 A C 0.533 178.237 177.584 0.200 0.000 1.087 67 A CA 0.192 52.321 52.037 0.154 0.000 0.802 67 A CB 0.163 19.180 19.000 0.028 0.000 1.042 67 A HN 1.026 nan 8.150 nan 0.000 0.489 68 N N -0.940 117.870 118.700 0.184 0.000 2.615 68 N HA -0.181 4.558 4.740 -0.001 0.000 0.167 68 N C -0.275 175.203 175.510 -0.054 0.000 0.858 68 N CA 1.340 54.304 53.050 -0.143 0.000 0.890 68 N CB -0.413 38.027 38.487 -0.079 0.000 0.837 68 N HN 0.820 nan 8.380 nan 0.000 0.671 69 R N 0.627 121.118 120.500 -0.015 0.000 2.459 69 R HA 0.607 4.947 4.340 -0.001 0.000 0.281 69 R C -0.282 176.076 176.300 0.098 0.000 1.050 69 R CA -0.131 55.987 56.100 0.031 0.000 1.055 69 R CB 0.607 30.912 30.300 0.008 0.000 1.045 69 R HN 0.374 nan 8.270 nan 0.000 0.495 70 I N 2.037 122.635 120.570 0.046 0.000 2.439 70 I HA 0.246 4.416 4.170 -0.001 0.000 0.283 70 I C -0.009 176.125 176.117 0.029 0.000 1.023 70 I CA -0.859 60.444 61.300 0.005 0.000 1.100 70 I CB 1.926 39.891 38.000 -0.058 0.000 1.238 70 I HN 0.712 nan 8.210 nan 0.000 0.445 71 A N 5.899 128.743 122.820 0.040 0.000 2.580 71 A HA 0.074 4.394 4.320 -0.001 0.000 0.244 71 A C 1.080 178.676 177.584 0.020 0.000 1.045 71 A CA 0.494 52.550 52.037 0.033 0.000 0.761 71 A CB -0.247 18.774 19.000 0.036 0.000 0.962 71 A HN 0.943 nan 8.150 nan 0.000 0.512 72 K N 1.252 121.658 120.400 0.009 0.000 3.426 72 K HA -0.254 4.065 4.320 -0.001 0.000 0.315 72 K C 0.985 177.576 176.600 -0.014 0.000 1.293 72 K CA 1.145 57.429 56.287 -0.004 0.000 0.955 72 K CB -2.124 30.369 32.500 -0.011 0.000 1.238 72 K HN 2.391 nan 8.250 nan 0.000 0.441 73 G N -0.454 108.345 108.800 -0.002 0.000 2.203 73 G HA2 -0.300 3.660 3.960 -0.001 0.000 0.263 73 G HA3 -0.300 3.660 3.960 -0.001 0.000 0.263 73 G C 0.019 174.897 174.900 -0.037 0.000 1.012 73 G CA 0.357 45.450 45.100 -0.011 0.000 0.749 73 G HN 0.262 nan 8.290 nan 0.000 0.512 74 V N 0.049 119.952 119.914 -0.019 0.000 2.789 74 V HA 0.899 5.018 4.120 -0.001 0.000 0.311 74 V C -0.180 175.931 176.094 0.029 0.000 1.073 74 V CA -0.482 61.765 62.300 -0.088 0.000 0.921 74 V CB 1.841 33.606 31.823 -0.097 0.000 1.009 74 V HN 0.897 nan 8.190 nan 0.000 0.426 75 F N 0.687 120.625 119.950 -0.021 0.000 2.654 75 F HA 0.861 5.388 4.527 -0.000 0.000 0.308 75 F C -0.569 175.268 175.800 0.062 0.000 1.108 75 F CA -0.849 57.149 58.000 -0.003 0.000 0.957 75 F CB 1.647 40.624 39.000 -0.037 0.000 1.309 75 F HN 0.256 nan 8.300 nan 0.000 0.446 76 S N 2.653 118.493 115.700 0.233 0.000 2.503 76 S HA 0.835 5.305 4.470 -0.001 0.000 0.301 76 S C -0.529 174.241 174.600 0.284 0.000 1.087 76 S CA -0.644 57.659 58.200 0.171 0.000 1.042 76 S CB 1.500 64.741 63.200 0.069 0.000 1.043 76 S HN 0.644 nan 8.310 nan 0.000 0.489 77 L N 0.904 122.304 121.223 0.294 0.000 2.422 77 L HA 0.518 4.858 4.340 -0.001 0.000 0.263 77 L C 0.664 177.630 176.870 0.160 0.000 1.110 77 L CA -0.897 54.095 54.840 0.253 0.000 1.065 77 L CB 0.544 42.791 42.059 0.313 0.000 1.701 77 L HN 0.419 nan 8.230 nan 0.000 0.548 78 D N 0.165 120.646 120.400 0.134 0.000 2.219 78 D HA -0.132 4.508 4.640 -0.001 0.000 0.205 78 D C 0.795 177.137 176.300 0.071 0.000 0.970 78 D CA 1.044 55.096 54.000 0.086 0.000 0.851 78 D CB -0.084 40.759 40.800 0.073 0.000 0.943 78 D HN 0.511 nan 8.370 nan 0.000 0.488 79 D N -0.385 120.076 120.400 0.101 0.000 2.434 79 D HA 0.254 4.894 4.640 -0.001 0.000 0.232 79 D C 1.064 177.344 176.300 -0.033 0.000 1.166 79 D CA 0.131 54.161 54.000 0.050 0.000 0.830 79 D CB -0.259 40.591 40.800 0.083 0.000 0.960 79 D HN 0.145 nan 8.370 nan 0.000 0.497 80 G N 1.057 109.843 108.800 -0.024 0.000 2.660 80 G HA2 -0.164 3.795 3.960 -0.001 0.000 0.247 80 G HA3 -0.164 3.795 3.960 -0.001 0.000 0.247 80 G C -2.879 171.924 174.900 -0.161 0.000 1.328 80 G CA -0.581 44.461 45.100 -0.096 0.000 0.884 80 G HN 0.260 nan 8.290 nan 0.000 0.531 81 P HA 0.337 nan 4.420 nan 0.000 0.276 81 P C -0.912 176.051 177.300 -0.563 0.000 1.244 81 P CA -0.004 62.929 63.100 -0.278 0.000 0.801 81 P CB 0.732 32.310 31.700 -0.203 0.000 1.006 82 H N 0.308 119.032 119.070 -0.576 0.000 2.744 82 H HA 0.288 4.844 4.556 -0.001 0.000 0.339 82 H C -0.193 174.749 175.328 -0.643 0.000 1.004 82 H CA -0.601 55.048 56.048 -0.664 0.000 1.257 82 H CB 2.288 31.442 29.762 -1.013 0.000 1.552 82 H HN 0.393 nan 8.280 nan 0.000 0.522 83 K N 4.184 124.412 120.400 -0.288 0.000 2.183 83 K HA 0.467 4.786 4.320 -0.001 0.000 0.274 83 K C -0.873 175.621 176.600 -0.177 0.000 1.009 83 K CA -0.548 55.610 56.287 -0.215 0.000 0.888 83 K CB 0.925 33.335 32.500 -0.149 0.000 1.078 83 K HN 0.452 nan 8.250 nan 0.000 0.459 84 L N 2.144 123.275 121.223 -0.153 0.000 2.333 84 L HA 0.350 4.690 4.340 -0.001 0.000 0.269 84 L C 0.114 176.941 176.870 -0.071 0.000 1.010 84 L CA -1.079 53.681 54.840 -0.132 0.000 0.818 84 L CB 2.002 43.971 42.059 -0.151 0.000 1.306 84 L HN 0.601 nan 8.230 nan 0.000 0.430 85 T N 2.324 116.850 114.554 -0.047 0.000 2.817 85 T HA 0.196 4.546 4.350 -0.001 0.000 0.295 85 T C 0.224 174.920 174.700 -0.006 0.000 0.958 85 T CA -0.399 61.690 62.100 -0.019 0.000 1.157 85 T CB 0.402 69.269 68.868 -0.002 0.000 0.898 85 T HN 0.396 nan 8.240 nan 0.000 0.536 86 V N 2.407 122.317 119.914 -0.006 0.000 3.003 86 V HA 0.516 4.636 4.120 -0.001 0.000 0.305 86 V C 0.708 176.810 176.094 0.013 0.000 1.078 86 V CA -0.658 61.644 62.300 0.002 0.000 1.083 86 V CB 0.988 32.809 31.823 -0.002 0.000 1.039 86 V HN 0.968 nan 8.190 nan 0.000 0.481 87 N N -0.046 118.665 118.700 0.017 0.000 1.958 87 N HA 0.108 4.847 4.740 -0.001 0.000 0.223 87 N C -0.551 174.971 175.510 0.022 0.000 1.395 87 N CA -0.174 52.891 53.050 0.024 0.000 0.737 87 N CB -0.150 38.360 38.487 0.038 0.000 1.155 87 N HN 0.790 nan 8.380 nan 0.000 0.529 88 N N 0.757 119.464 118.700 0.013 0.000 2.699 88 N HA 0.132 4.871 4.740 -0.001 0.000 0.271 88 N C -0.765 174.750 175.510 0.008 0.000 1.216 88 N CA -0.033 53.023 53.050 0.010 0.000 0.844 88 N CB 0.775 39.259 38.487 -0.005 0.000 1.462 88 N HN 0.245 nan 8.380 nan 0.000 0.555 89 C N 2.666 121.974 119.300 0.014 0.000 4.274 89 C HA -0.166 4.294 4.460 -0.001 0.000 0.297 89 C C 1.529 176.526 174.990 0.011 0.000 1.446 89 C CA 1.309 60.336 59.018 0.014 0.000 2.016 89 C CB -2.227 25.523 27.740 0.017 0.000 1.273 89 C HN 1.102 nan 8.230 nan 0.000 0.782 90 G N -0.489 108.316 108.800 0.008 0.000 2.157 90 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.239 90 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.239 90 G C -0.248 174.654 174.900 0.004 0.000 0.982 90 G CA 0.398 45.500 45.100 0.005 0.000 0.650 90 G HN 0.669 nan 8.290 nan 0.000 0.527 91 N N -0.481 118.222 118.700 0.005 0.000 2.577 91 N HA 0.627 5.367 4.740 -0.001 0.000 0.285 91 N C -0.942 174.571 175.510 0.006 0.000 1.309 91 N CA -0.265 52.789 53.050 0.006 0.000 0.798 91 N CB 1.237 39.730 38.487 0.009 0.000 1.463 91 N HN 0.008 nan 8.380 nan 0.000 0.518 92 T N 0.641 115.202 114.554 0.011 0.000 2.770 92 T HA 0.262 4.612 4.350 -0.001 0.000 0.297 92 T C -0.109 174.603 174.700 0.020 0.000 0.997 92 T CA -0.543 61.571 62.100 0.023 0.000 0.949 92 T CB -0.018 68.871 68.868 0.034 0.000 0.941 92 T HN 0.331 nan 8.240 nan 0.000 0.457 93 N N 2.221 120.914 118.700 -0.011 0.000 2.419 93 N HA 0.094 4.834 4.740 -0.001 0.000 0.277 93 N C -0.329 175.154 175.510 -0.045 0.000 1.006 93 N CA -0.537 52.435 53.050 -0.130 0.000 0.923 93 N CB 0.351 38.714 38.487 -0.207 0.000 1.140 93 N HN 0.670 nan 8.380 nan 0.000 0.488 94 H N 1.825 120.970 119.070 0.124 0.000 2.791 94 H HA -0.153 4.403 4.556 -0.001 0.000 0.302 94 H C 0.281 175.702 175.328 0.154 0.000 1.198 94 H CA 0.865 56.989 56.048 0.126 0.000 1.145 94 H CB -1.819 27.999 29.762 0.093 0.000 1.385 94 H HN 0.701 nan 8.280 nan 0.000 0.409 95 S N -2.533 113.350 115.700 0.305 0.000 3.270 95 S HA -0.290 4.180 4.470 -0.001 0.000 0.293 95 S C 1.523 176.270 174.600 0.246 0.000 1.278 95 S CA 2.018 60.434 58.200 0.360 0.000 1.038 95 S CB -1.302 62.145 63.200 0.411 0.000 1.218 95 S HN 1.658 nan 8.310 nan 0.000 0.659 96 S N 1.728 117.534 115.700 0.176 0.000 4.106 96 S HA -0.389 4.081 4.470 -0.001 0.000 0.541 96 S C 1.266 175.937 174.600 0.117 0.000 1.846 96 S CA 1.978 60.252 58.200 0.123 0.000 4.137 96 S CB -1.784 61.464 63.200 0.079 0.000 0.892 96 S HN 1.598 nan 8.310 nan 0.000 0.535 97 I N -0.659 119.965 120.570 0.090 0.000 2.756 97 I HA 0.064 4.234 4.170 -0.001 0.000 0.262 97 I C 1.829 178.002 176.117 0.093 0.000 1.225 97 I CA 1.738 63.085 61.300 0.079 0.000 1.472 97 I CB -0.609 37.424 38.000 0.055 0.000 1.094 97 I HN 0.420 nan 8.210 nan 0.000 0.454 98 S N 1.029 116.809 115.700 0.134 0.000 2.575 98 S HA 0.092 4.562 4.470 -0.001 0.000 0.215 98 S C 0.897 175.586 174.600 0.148 0.000 0.966 98 S CA 0.233 58.529 58.200 0.159 0.000 0.911 98 S CB -0.342 63.022 63.200 0.274 0.000 0.780 98 S HN 0.716 nan 8.310 nan 0.000 0.514 99 S N 2.088 117.872 115.700 0.140 0.000 2.626 99 S HA 0.083 4.553 4.470 -0.001 0.000 0.303 99 S C 1.070 175.711 174.600 0.069 0.000 1.256 99 S CA -0.267 57.997 58.200 0.107 0.000 1.069 99 S CB -0.066 63.199 63.200 0.109 0.000 0.807 99 S HN 0.389 nan 8.310 nan 0.000 0.500 100 L N 2.579 123.828 121.223 0.043 0.000 2.265 100 L HA -0.166 4.173 4.340 -0.001 0.000 0.215 100 L C 2.411 179.356 176.870 0.125 0.000 1.117 100 L CA 1.583 56.463 54.840 0.067 0.000 0.782 100 L CB -1.129 40.969 42.059 0.065 0.000 0.914 100 L HN 0.900 nan 8.230 nan 0.000 0.441 101 N N 0.427 119.166 118.700 0.066 0.000 2.519 101 N HA -0.163 4.576 4.740 -0.001 0.000 0.186 101 N C 1.536 177.082 175.510 0.059 0.000 1.062 101 N CA 0.815 53.885 53.050 0.034 0.000 0.910 101 N CB -0.151 38.339 38.487 0.005 0.000 0.958 101 N HN 0.372 nan 8.380 nan 0.000 0.445 102 L N -1.138 120.133 121.223 0.080 0.000 2.616 102 L HA 0.235 4.574 4.340 -0.001 0.000 0.229 102 L C 0.237 177.158 176.870 0.085 0.000 1.110 102 L CA -0.080 54.812 54.840 0.087 0.000 0.884 102 L CB 0.104 42.211 42.059 0.081 0.000 1.115 102 L HN 0.086 nan 8.230 nan 0.000 0.481 103 K N 0.681 121.134 120.400 0.087 0.000 2.110 103 K HA 0.292 4.612 4.320 -0.001 0.000 0.263 103 K C -0.229 176.438 176.600 0.112 0.000 0.975 103 K CA -0.714 55.608 56.287 0.059 0.000 0.895 103 K CB 1.088 33.582 32.500 -0.009 0.000 1.060 103 K HN -0.138 nan 8.250 nan 0.000 0.448 104 Q N 2.140 121.975 119.800 0.057 0.000 2.296 104 Q HA 0.147 4.486 4.340 -0.001 0.000 0.262 104 Q C -0.865 175.202 176.000 0.113 0.000 0.981 104 Q CA 0.356 56.213 55.803 0.090 0.000 0.905 104 Q CB 0.515 29.264 28.738 0.018 0.000 1.186 104 Q HN 0.481 nan 8.270 nan 0.000 0.399 105 Y N 0.971 121.286 120.300 0.025 0.000 2.453 105 Y HA 0.269 4.819 4.550 -0.001 0.000 0.326 105 Y C 0.472 176.461 175.900 0.149 0.000 1.186 105 Y CA -0.897 57.261 58.100 0.097 0.000 1.200 105 Y CB 1.384 39.936 38.460 0.154 0.000 1.247 105 Y HN 0.289 nan 8.280 nan 0.000 0.482 106 K N 1.956 122.531 120.400 0.293 0.000 2.234 106 K HA 0.615 4.935 4.320 -0.001 0.000 0.277 106 K C -1.157 175.556 176.600 0.188 0.000 1.038 106 K CA -0.389 56.010 56.287 0.186 0.000 0.888 106 K CB 0.792 33.345 32.500 0.088 0.000 1.091 106 K HN 0.636 nan 8.250 nan 0.000 0.467 107 A N 3.665 126.556 122.820 0.119 0.000 2.320 107 A HA 0.455 4.775 4.320 -0.001 0.000 0.287 107 A C -0.197 177.300 177.584 -0.144 0.000 1.181 107 A CA -0.388 51.559 52.037 -0.149 0.000 0.831 107 A CB 0.355 19.269 19.000 -0.144 0.000 1.102 107 A HN 0.775 nan 8.150 nan 0.000 0.513 108 S N 2.216 117.795 115.700 -0.201 0.000 2.614 108 S HA 0.450 4.919 4.470 -0.001 0.000 0.265 108 S C -2.221 172.309 174.600 -0.117 0.000 1.303 108 S CA -0.599 57.532 58.200 -0.115 0.000 1.000 108 S CB 0.154 63.299 63.200 -0.091 0.000 0.935 108 S HN 0.638 nan 8.310 nan 0.000 0.551 109 P HA 0.131 nan 4.420 nan 0.000 0.269 109 P C -1.043 176.231 177.300 -0.042 0.000 1.209 109 P CA -0.311 62.762 63.100 -0.045 0.000 0.776 109 P CB 0.289 31.977 31.700 -0.021 0.000 0.876 110 V N 3.235 123.135 119.914 -0.025 0.000 2.585 110 V HA -0.004 4.116 4.120 -0.001 0.000 0.296 110 V C 0.773 176.895 176.094 0.046 0.000 1.035 110 V CA 0.493 62.800 62.300 0.011 0.000 1.084 110 V CB -0.226 31.616 31.823 0.032 0.000 0.953 110 V HN 0.533 nan 8.190 nan 0.000 0.483 111 E N 3.698 123.933 120.200 0.059 0.000 2.214 111 E HA 0.331 4.681 4.350 -0.001 0.000 0.274 111 E C -0.160 176.481 176.600 0.069 0.000 0.977 111 E CA -0.485 55.944 56.400 0.049 0.000 0.827 111 E CB 1.533 31.246 29.700 0.022 0.000 1.130 111 E HN 0.687 nan 8.360 nan 0.000 0.394 112 N N 3.544 122.257 118.700 0.022 0.000 2.841 112 N HA 0.146 4.886 4.740 -0.001 0.000 0.257 112 N C -1.744 173.712 175.510 -0.090 0.000 1.396 112 N CA -1.500 51.506 53.050 -0.073 0.000 0.823 112 N CB 0.754 39.234 38.487 -0.011 0.000 1.162 112 N HN 0.372 nan 8.380 nan 0.000 0.503 113 P HA -0.050 nan 4.420 nan 0.000 0.217 113 P C 0.006 177.259 177.300 -0.078 0.000 1.150 113 P CA 0.986 64.047 63.100 -0.065 0.000 0.832 113 P CB 0.273 31.943 31.700 -0.050 0.000 0.787 114 S N -2.291 113.337 115.700 -0.120 0.000 2.638 114 S HA 0.467 4.936 4.470 -0.001 0.000 0.274 114 S C -0.709 173.798 174.600 -0.156 0.000 1.157 114 S CA -1.154 56.983 58.200 -0.105 0.000 0.826 114 S CB 1.736 64.892 63.200 -0.073 0.000 1.139 114 S HN -0.118 nan 8.310 nan 0.000 0.474 115 K N 0.987 121.325 120.400 -0.104 0.000 2.473 115 K HA 0.377 4.697 4.320 -0.001 0.000 0.277 115 K C 1.354 177.884 176.600 -0.118 0.000 1.052 115 K CA 1.596 57.826 56.287 -0.095 0.000 1.114 115 K CB -0.909 31.568 32.500 -0.039 0.000 0.869 115 K HN 1.717 nan 8.250 nan 0.000 0.481 116 G N 2.232 110.932 108.800 -0.166 0.000 2.168 116 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.257 116 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.257 116 G C -0.375 174.412 174.900 -0.189 0.000 0.997 116 G CA 0.272 45.322 45.100 -0.083 0.000 0.708 116 G HN 0.538 nan 8.290 nan 0.000 0.520 117 V N 0.334 119.955 119.914 -0.488 0.000 2.444 117 V HA 0.681 4.801 4.120 -0.001 0.000 0.294 117 V C -0.550 175.219 176.094 -0.542 0.000 1.022 117 V CA -1.016 61.101 62.300 -0.304 0.000 0.850 117 V CB 1.285 33.019 31.823 -0.149 0.000 0.992 117 V HN 0.265 nan 8.190 nan 0.000 0.426 118 Y N 2.964 123.306 120.300 0.070 0.000 2.425 118 Y HA 0.757 5.307 4.550 -0.001 0.000 0.344 118 Y C -0.166 175.772 175.900 0.064 0.000 0.969 118 Y CA -1.082 57.050 58.100 0.054 0.000 1.052 118 Y CB 2.292 40.780 38.460 0.047 0.000 1.215 118 Y HN 0.349 nan 8.280 nan 0.000 0.451 119 V N 3.702 123.721 119.914 0.176 0.000 2.604 119 V HA 0.669 4.789 4.120 -0.001 0.000 0.305 119 V C -1.134 175.012 176.094 0.085 0.000 1.043 119 V CA -0.868 61.506 62.300 0.122 0.000 0.888 119 V CB 2.025 33.887 31.823 0.066 0.000 0.995 119 V HN 0.544 nan 8.190 nan 0.000 0.429 120 V N 4.316 124.278 119.914 0.080 0.000 2.612 120 V HA 0.551 4.670 4.120 -0.001 0.000 0.301 120 V C -0.733 175.303 176.094 -0.098 0.000 1.059 120 V CA -0.186 62.080 62.300 -0.056 0.000 0.886 120 V CB 1.866 33.630 31.823 -0.098 0.000 1.007 120 V HN 1.037 nan 8.190 nan 0.000 0.426 121 E N 4.932 125.002 120.200 -0.216 0.000 2.191 121 E HA 0.611 4.960 4.350 -0.001 0.000 0.274 121 E C -1.792 174.599 176.600 -0.347 0.000 0.948 121 E CA -0.612 55.707 56.400 -0.135 0.000 0.802 121 E CB 1.588 31.271 29.700 -0.028 0.000 1.137 121 E HN 0.579 nan 8.360 nan 0.000 0.397 122 F N 2.639 122.683 119.950 0.157 0.000 2.507 122 F HA 0.423 4.949 4.527 -0.001 0.000 0.325 122 F C 0.193 176.187 175.800 0.323 0.000 1.116 122 F CA -0.763 57.363 58.000 0.210 0.000 0.930 122 F CB 1.795 40.860 39.000 0.108 0.000 1.146 122 F HN 0.206 nan 8.300 nan 0.000 0.447 123 K N 3.347 124.009 120.400 0.436 0.000 2.316 123 K HA 0.787 5.107 4.320 -0.001 0.000 0.251 123 K C -2.030 174.602 176.600 0.053 0.000 0.934 123 K CA -0.943 55.489 56.287 0.242 0.000 0.802 123 K CB 2.139 34.708 32.500 0.114 0.000 1.171 123 K HN 0.645 nan 8.250 nan 0.000 0.426 124 L N 4.962 126.072 121.223 -0.188 0.000 2.476 124 L HA 0.382 4.722 4.340 -0.001 0.000 0.269 124 L C -1.842 174.882 176.870 -0.244 0.000 0.965 124 L CA -0.710 53.874 54.840 -0.426 0.000 0.845 124 L CB 1.611 42.982 42.059 -1.147 0.000 1.259 124 L HN 0.610 nan 8.230 nan 0.000 0.403 125 L N 4.396 125.523 121.223 -0.160 0.000 2.328 125 L HA 0.404 4.743 4.340 -0.001 0.000 0.280 125 L C -0.237 176.561 176.870 -0.120 0.000 1.111 125 L CA 0.182 54.961 54.840 -0.102 0.000 0.909 125 L CB 0.102 42.128 42.059 -0.055 0.000 1.277 125 L HN 0.699 nan 8.230 nan 0.000 0.433 126 D N 2.406 122.724 120.400 -0.137 0.000 2.551 126 D HA 0.108 4.747 4.640 -0.001 0.000 0.223 126 D C -0.056 176.173 176.300 -0.118 0.000 1.144 126 D CA -0.158 53.756 54.000 -0.143 0.000 1.025 126 D CB 0.124 40.829 40.800 -0.158 0.000 1.085 126 D HN 0.678 nan 8.370 nan 0.000 0.506 127 D N -0.109 120.232 120.400 -0.098 0.000 2.511 127 D HA 0.144 4.783 4.640 -0.001 0.000 0.283 127 D C 0.125 176.316 176.300 -0.181 0.000 1.198 127 D CA -0.323 53.652 54.000 -0.042 0.000 1.097 127 D CB 0.082 40.901 40.800 0.031 0.000 1.160 127 D HN 0.228 nan 8.370 nan 0.000 0.589 128 H N -2.759 116.325 119.070 0.022 0.000 2.512 128 H HA 0.315 4.870 4.556 -0.001 0.000 0.276 128 H C 0.283 175.624 175.328 0.021 0.000 1.126 128 H CA 0.290 56.356 56.048 0.029 0.000 1.060 128 H CB 0.392 30.176 29.762 0.037 0.000 1.646 128 H HN 0.454 nan 8.280 nan 0.000 0.571 129 T N -3.293 111.307 114.554 0.075 0.000 3.003 129 T HA 0.036 4.386 4.350 -0.001 0.000 0.261 129 T C 0.898 175.611 174.700 0.021 0.000 1.003 129 T CA -0.541 61.590 62.100 0.050 0.000 0.917 129 T CB 0.231 69.124 68.868 0.042 0.000 1.084 129 T HN 0.403 nan 8.240 nan 0.000 0.522 130 Q N 1.541 121.340 119.800 -0.001 0.000 2.454 130 Q HA 0.325 4.664 4.340 -0.001 0.000 0.247 130 Q C -1.823 174.174 176.000 -0.003 0.000 1.028 130 Q CA -1.459 54.336 55.803 -0.013 0.000 0.910 130 Q CB 0.111 28.825 28.738 -0.039 0.000 1.276 130 Q HN 0.001 nan 8.270 nan 0.000 0.489 131 P HA -0.143 nan 4.420 nan 0.000 0.215 131 P C -0.291 177.016 177.300 0.011 0.000 1.157 131 P CA 1.077 64.182 63.100 0.008 0.000 0.868 131 P CB 0.118 31.824 31.700 0.009 0.000 0.788 132 N N 0.345 119.048 118.700 0.006 0.000 2.415 132 N HA 0.077 4.816 4.740 -0.001 0.000 0.248 132 N C -2.238 173.276 175.510 0.007 0.000 1.271 132 N CA -0.897 52.160 53.050 0.012 0.000 0.913 132 N CB 0.019 38.514 38.487 0.012 0.000 1.129 132 N HN 0.097 nan 8.380 nan 0.000 0.444 133 P HA 0.108 nan 4.420 nan 0.000 0.274 133 P C -0.976 176.334 177.300 0.017 0.000 1.231 133 P CA -0.149 62.966 63.100 0.025 0.000 0.790 133 P CB 0.608 32.330 31.700 0.038 0.000 0.951 134 N N 0.861 119.566 118.700 0.009 0.000 2.621 134 N HA 0.069 4.808 4.740 -0.001 0.000 0.271 134 N C 0.015 175.582 175.510 0.095 0.000 1.181 134 N CA -0.214 52.833 53.050 -0.006 0.000 0.805 134 N CB 0.756 39.066 38.487 -0.295 0.000 1.351 134 N HN 0.216 nan 8.380 nan 0.000 0.539 135 E N 1.344 121.609 120.200 0.108 0.000 2.489 135 E HA 0.095 4.445 4.350 -0.001 0.000 0.193 135 E C -0.355 176.255 176.600 0.017 0.000 1.057 135 E CA 0.271 56.691 56.400 0.035 0.000 0.866 135 E CB 0.267 29.911 29.700 -0.093 0.000 0.916 135 E HN 0.415 nan 8.360 nan 0.000 0.500 136 F N 2.233 122.295 119.950 0.186 0.000 2.385 136 F HA 0.233 4.760 4.527 -0.000 0.000 0.336 136 F C -1.758 174.196 175.800 0.257 0.000 1.100 136 F CA -2.805 55.314 58.000 0.199 0.000 1.116 136 F CB 0.613 39.670 39.000 0.096 0.000 1.166 136 F HN -0.153 nan 8.300 nan 0.000 0.511 137 P HA 0.278 nan 4.420 nan 0.000 0.274 137 P C -0.125 177.319 177.300 0.240 0.000 1.237 137 P CA 0.033 63.250 63.100 0.195 0.000 0.793 137 P CB 1.030 32.720 31.700 -0.016 0.000 0.977 138 G N 1.907 110.815 108.800 0.180 0.000 2.825 138 G HA2 -0.149 3.811 3.960 -0.001 0.000 0.684 138 G HA3 -0.149 3.811 3.960 -0.001 0.000 0.684 138 G C -1.263 173.790 174.900 0.256 0.000 1.528 138 G CA -0.635 44.565 45.100 0.167 0.000 0.963 138 G HN 0.566 nan 8.290 nan 0.000 0.577 139 D N 0.043 120.542 120.400 0.165 0.000 2.274 139 D HA 0.492 5.132 4.640 -0.001 0.000 0.239 139 D C 0.145 176.472 176.300 0.045 0.000 1.104 139 D CA -0.191 53.879 54.000 0.118 0.000 0.840 139 D CB 1.748 42.609 40.800 0.101 0.000 1.100 139 D HN 0.458 nan 8.370 nan 0.000 0.477 140 L N 1.874 123.098 121.223 0.001 0.000 2.296 140 L HA 0.301 4.640 4.340 -0.001 0.000 0.286 140 L C -0.095 176.747 176.870 -0.047 0.000 1.023 140 L CA -0.503 54.319 54.840 -0.030 0.000 0.812 140 L CB 1.472 43.487 42.059 -0.072 0.000 1.223 140 L HN 0.264 nan 8.230 nan 0.000 0.421 141 E N 4.045 124.230 120.200 -0.024 0.000 2.130 141 E HA 0.481 4.831 4.350 -0.001 0.000 0.284 141 E C -1.526 175.068 176.600 -0.009 0.000 1.018 141 E CA -0.575 55.811 56.400 -0.023 0.000 0.817 141 E CB 1.075 30.776 29.700 0.002 0.000 1.078 141 E HN 0.510 nan 8.360 nan 0.000 0.396 142 V N 3.797 123.693 119.914 -0.029 0.000 2.581 142 V HA 0.423 4.543 4.120 -0.001 0.000 0.303 142 V C -0.110 176.058 176.094 0.122 0.000 1.041 142 V CA -0.672 61.647 62.300 0.031 0.000 0.907 142 V CB 2.062 33.878 31.823 -0.012 0.000 0.994 142 V HN 0.718 nan 8.190 nan 0.000 0.442 143 T N 3.412 118.072 114.554 0.176 0.000 2.881 143 T HA 0.550 4.899 4.350 -0.001 0.000 0.291 143 T C -0.776 174.072 174.700 0.246 0.000 0.990 143 T CA -0.334 61.894 62.100 0.213 0.000 0.976 143 T CB 1.582 70.534 68.868 0.140 0.000 0.970 143 T HN 0.363 nan 8.240 nan 0.000 0.438 144 V N 4.229 124.316 119.914 0.289 0.000 2.376 144 V HA 0.492 4.612 4.120 -0.001 0.000 0.287 144 V C -0.020 176.198 176.094 0.207 0.000 1.015 144 V CA -0.845 61.595 62.300 0.233 0.000 0.834 144 V CB 1.464 33.359 31.823 0.120 0.000 1.001 144 V HN 0.688 nan 8.190 nan 0.000 0.428 145 K N 4.134 124.576 120.400 0.070 0.000 2.235 145 K HA 0.579 4.899 4.320 -0.001 0.000 0.266 145 K C -1.630 174.943 176.600 -0.045 0.000 0.980 145 K CA -0.565 55.759 56.287 0.062 0.000 0.849 145 K CB 1.137 33.662 32.500 0.041 0.000 1.098 145 K HN 0.560 nan 8.250 nan 0.000 0.445 146 Y N 1.563 121.939 120.300 0.127 0.000 2.341 146 Y HA 0.288 4.838 4.550 -0.001 0.000 0.337 146 Y C -0.138 175.818 175.900 0.094 0.000 1.014 146 Y CA -0.439 57.729 58.100 0.114 0.000 1.111 146 Y CB 2.378 40.937 38.460 0.165 0.000 1.194 146 Y HN 0.431 nan 8.280 nan 0.000 0.462 147 T N 5.438 120.131 114.554 0.233 0.000 2.864 147 T HA 0.376 4.725 4.350 -0.001 0.000 0.299 147 T C -1.051 173.787 174.700 0.231 0.000 1.011 147 T CA -0.546 61.664 62.100 0.184 0.000 0.975 147 T CB 0.429 69.356 68.868 0.099 0.000 0.962 147 T HN 0.468 nan 8.240 nan 0.000 0.448 148 L N 3.812 125.201 121.223 0.276 0.000 2.309 148 L HA 0.664 5.003 4.340 -0.001 0.000 0.282 148 L C -0.367 176.697 176.870 0.323 0.000 1.036 148 L CA -0.613 54.443 54.840 0.361 0.000 0.806 148 L CB 0.968 43.239 42.059 0.353 0.000 1.220 148 L HN 0.429 nan 8.230 nan 0.000 0.429 149 N N 3.758 122.649 118.700 0.318 0.000 2.569 149 N HA 0.158 4.897 4.740 -0.001 0.000 0.254 149 N C 0.604 176.238 175.510 0.207 0.000 1.004 149 N CA -0.321 52.842 53.050 0.188 0.000 0.904 149 N CB 1.866 40.406 38.487 0.088 0.000 1.165 149 N HN 0.530 nan 8.380 nan 0.000 0.513 150 V N 3.188 123.256 119.914 0.256 0.000 2.282 150 V HA -0.270 3.849 4.120 -0.001 0.000 0.249 150 V C 2.429 178.584 176.094 0.103 0.000 1.057 150 V CA 2.509 64.962 62.300 0.254 0.000 1.032 150 V CB -0.867 31.109 31.823 0.254 0.000 0.645 150 V HN 0.738 nan 8.190 nan 0.000 0.447 151 A N -0.283 122.574 122.820 0.062 0.000 1.845 151 A HA -0.205 4.115 4.320 -0.001 0.000 0.215 151 A C 2.136 179.708 177.584 -0.020 0.000 1.195 151 A CA 1.769 53.819 52.037 0.021 0.000 0.616 151 A CB -0.467 18.542 19.000 0.014 0.000 0.832 151 A HN 0.527 nan 8.150 nan 0.000 0.443 152 E N -0.979 119.201 120.200 -0.033 0.000 2.427 152 E HA 0.038 4.388 4.350 -0.001 0.000 0.196 152 E C 0.175 176.685 176.600 -0.150 0.000 1.028 152 E CA 0.224 56.587 56.400 -0.063 0.000 0.864 152 E CB -0.248 29.430 29.700 -0.037 0.000 0.813 152 E HN 0.652 nan 8.360 nan 0.000 0.514 153 M N 1.310 120.738 119.600 -0.288 0.000 2.253 153 M HA -0.167 4.312 4.480 -0.001 0.000 0.195 153 M C -0.527 175.309 176.300 -0.773 0.000 0.512 153 M CA 0.830 55.608 55.300 -0.870 0.000 0.442 153 M CB -1.822 30.424 32.600 -0.589 0.000 1.189 153 M HN 0.029 nan 8.290 nan 0.000 0.923 154 T N -1.127 113.246 114.554 -0.302 0.000 2.887 154 T HA 0.792 5.141 4.350 -0.001 0.000 0.288 154 T C -0.712 174.236 174.700 0.414 0.000 1.021 154 T CA -1.062 61.092 62.100 0.089 0.000 1.000 154 T CB 2.848 71.755 68.868 0.067 0.000 1.034 154 T HN 0.272 nan 8.240 nan 0.000 0.467 155 L N 2.255 123.770 121.223 0.487 0.000 2.372 155 L HA 0.538 4.878 4.340 -0.001 0.000 0.273 155 L C -1.454 175.524 176.870 0.180 0.000 0.989 155 L CA -0.365 54.741 54.840 0.444 0.000 0.841 155 L CB 1.371 43.777 42.059 0.577 0.000 1.225 155 L HN 0.698 nan 8.230 nan 0.000 0.414 156 D N 6.210 126.677 120.400 0.112 0.000 2.177 156 D HA 0.499 5.138 4.640 -0.001 0.000 0.247 156 D C -0.496 175.730 176.300 -0.124 0.000 1.063 156 D CA 0.047 54.026 54.000 -0.035 0.000 0.867 156 D CB 1.993 42.781 40.800 -0.021 0.000 1.168 156 D HN 0.500 nan 8.370 nan 0.000 0.445 157 M N 1.689 121.113 119.600 -0.294 0.000 2.142 157 M HA 0.257 4.737 4.480 -0.001 0.000 0.299 157 M C -0.628 175.361 176.300 -0.519 0.000 0.960 157 M CA -0.537 54.479 55.300 -0.473 0.000 0.920 157 M CB 2.222 34.485 32.600 -0.561 0.000 1.541 157 M HN 0.039 nan 8.290 nan 0.000 0.429 158 E N 2.727 122.708 120.200 -0.365 0.000 2.165 158 E HA 0.442 4.791 4.350 -0.001 0.000 0.266 158 E C -1.683 174.871 176.600 -0.076 0.000 0.889 158 E CA -0.663 55.571 56.400 -0.277 0.000 0.756 158 E CB 1.883 31.499 29.700 -0.140 0.000 1.131 158 E HN 0.379 nan 8.360 nan 0.000 0.411 159 Y N 1.443 121.691 120.300 -0.087 0.000 2.360 159 Y HA 0.395 4.944 4.550 -0.001 0.000 0.337 159 Y C 0.057 175.953 175.900 -0.006 0.000 1.039 159 Y CA -1.135 56.964 58.100 -0.002 0.000 1.109 159 Y CB 1.532 40.053 38.460 0.101 0.000 1.201 159 Y HN 0.452 nan 8.280 nan 0.000 0.458 160 Q N 1.754 121.702 119.800 0.247 0.000 2.271 160 Q HA 0.810 5.149 4.340 -0.001 0.000 0.268 160 Q C -1.953 174.173 176.000 0.210 0.000 1.021 160 Q CA -0.681 55.225 55.803 0.171 0.000 0.802 160 Q CB 1.966 30.757 28.738 0.089 0.000 1.282 160 Q HN 0.850 nan 8.270 nan 0.000 0.431 161 A N 3.674 126.646 122.820 0.254 0.000 2.422 161 A HA 0.740 5.059 4.320 -0.001 0.000 0.302 161 A C -1.678 175.976 177.584 0.117 0.000 1.041 161 A CA -0.608 51.522 52.037 0.155 0.000 0.708 161 A CB 1.797 20.853 19.000 0.093 0.000 1.257 161 A HN 0.729 nan 8.150 nan 0.000 0.414 162 Q N 1.884 121.721 119.800 0.061 0.000 2.320 162 Q HA 0.603 4.942 4.340 -0.001 0.000 0.272 162 Q C -1.699 174.319 176.000 0.029 0.000 1.023 162 Q CA -0.787 55.046 55.803 0.049 0.000 0.855 162 Q CB 1.495 30.263 28.738 0.050 0.000 1.367 162 Q HN 0.563 nan 8.270 nan 0.000 0.406 163 L N 2.772 124.012 121.223 0.029 0.000 2.433 163 L HA 0.087 4.427 4.340 -0.001 0.000 0.275 163 L C 1.210 178.098 176.870 0.030 0.000 1.128 163 L CA -0.393 54.464 54.840 0.028 0.000 0.875 163 L CB 0.803 42.882 42.059 0.033 0.000 1.171 163 L HN 0.768 nan 8.230 nan 0.000 0.463 164 V N 1.058 120.989 119.914 0.028 0.000 3.541 164 V HA 0.215 4.334 4.120 -0.001 0.000 0.267 164 V C 0.678 176.791 176.094 0.031 0.000 1.213 164 V CA 0.162 62.478 62.300 0.027 0.000 1.149 164 V CB -0.500 31.336 31.823 0.022 0.000 0.822 164 V HN 0.885 nan 8.190 nan 0.000 0.462 165 R N -0.432 120.092 120.500 0.038 0.000 2.633 165 R HA 0.545 4.885 4.340 -0.001 0.000 0.256 165 R C -0.500 175.829 176.300 0.049 0.000 1.131 165 R CA 0.277 56.402 56.100 0.041 0.000 0.994 165 R CB 1.310 31.637 30.300 0.045 0.000 1.261 165 R HN 1.032 nan 8.270 nan 0.000 0.446 166 G N 2.560 111.385 108.800 0.042 0.000 2.617 166 G HA2 -0.128 3.832 3.960 -0.001 0.000 0.686 166 G HA3 -0.128 3.832 3.960 -0.001 0.000 0.686 166 G C -0.553 174.375 174.900 0.047 0.000 1.214 166 G CA -0.301 44.827 45.100 0.047 0.000 0.796 166 G HN 0.594 nan 8.290 nan 0.000 0.654 167 D N 0.177 120.608 120.400 0.052 0.000 2.162 167 D HA 0.442 5.082 4.640 -0.001 0.000 0.203 167 D C 1.522 177.855 176.300 0.054 0.000 0.967 167 D CA 2.326 56.358 54.000 0.052 0.000 0.840 167 D CB 0.302 41.137 40.800 0.057 0.000 0.972 167 D HN 1.356 nan 8.370 nan 0.000 0.482 168 A N -1.370 121.486 122.820 0.059 0.000 2.586 168 A HA 0.691 5.010 4.320 -0.001 0.000 0.290 168 A C -1.190 176.419 177.584 0.042 0.000 1.086 168 A CA -0.498 51.570 52.037 0.052 0.000 0.665 168 A CB 1.563 20.601 19.000 0.064 0.000 1.279 168 A HN -0.071 nan 8.150 nan 0.000 0.423 169 T N 1.523 116.085 114.554 0.014 0.000 3.225 169 T HA 0.554 4.903 4.350 -0.001 0.000 0.356 169 T C -3.141 171.507 174.700 -0.086 0.000 1.460 169 T CA -0.512 61.576 62.100 -0.020 0.000 1.126 169 T CB 1.943 70.799 68.868 -0.020 0.000 1.321 169 T HN 0.411 nan 8.240 nan 0.000 0.478 170 P HA 0.628 nan 4.420 nan 0.000 0.275 170 P C -1.058 176.199 177.300 -0.072 0.000 1.228 170 P CA -0.496 62.535 63.100 -0.115 0.000 0.786 170 P CB 0.538 32.010 31.700 -0.379 0.000 0.927 171 I N 2.579 123.111 120.570 -0.064 0.000 2.644 171 I HA 0.561 4.731 4.170 -0.001 0.000 0.291 171 I C -1.621 174.169 176.117 -0.545 0.000 1.180 171 I CA -0.380 60.685 61.300 -0.390 0.000 1.040 171 I CB 1.799 39.470 38.000 -0.547 0.000 1.255 171 I HN 0.234 nan 8.210 nan 0.000 0.422 172 N N 7.043 125.316 118.700 -0.711 0.000 3.357 172 N HA 0.353 5.093 4.740 -0.001 0.000 0.206 172 N C -1.767 173.499 175.510 -0.407 0.000 1.458 172 N CA -0.332 52.362 53.050 -0.592 0.000 0.776 172 N CB 0.534 38.426 38.487 -0.992 0.000 1.626 172 N HN 0.516 nan 8.380 nan 0.000 0.644 173 M N 0.536 120.001 119.600 -0.224 0.000 2.283 173 M HA 0.522 5.001 4.480 -0.001 0.000 0.314 173 M C 0.407 176.737 176.300 0.051 0.000 1.153 173 M CA -0.164 55.052 55.300 -0.140 0.000 1.084 173 M CB 1.606 34.039 32.600 -0.278 0.000 1.468 173 M HN 0.432 nan 8.290 nan 0.000 0.474 174 T N 0.019 114.593 114.554 0.033 0.000 2.718 174 T HA 0.331 4.681 4.350 -0.001 0.000 0.306 174 T C -2.035 172.738 174.700 0.121 0.000 1.485 174 T CA -0.869 61.307 62.100 0.127 0.000 0.997 174 T CB 1.544 70.433 68.868 0.035 0.000 1.504 174 T HN 0.780 nan 8.240 nan 0.000 0.497 175 N N 0.581 119.378 118.700 0.161 0.000 2.407 175 N HA 0.346 5.085 4.740 -0.001 0.000 0.277 175 N C -0.398 175.162 175.510 0.083 0.000 0.995 175 N CA -0.443 52.709 53.050 0.169 0.000 0.903 175 N CB 0.807 39.472 38.487 0.298 0.000 1.218 175 N HN 0.560 nan 8.380 nan 0.000 0.487 176 H N 2.303 121.331 119.070 -0.070 0.000 2.568 176 H HA 0.285 4.841 4.556 -0.001 0.000 0.302 176 H C -0.328 174.807 175.328 -0.322 0.000 1.065 176 H CA -0.004 55.925 56.048 -0.199 0.000 1.140 176 H CB -0.099 29.514 29.762 -0.249 0.000 1.474 176 H HN 0.413 nan 8.280 nan 0.000 0.545 177 S N 0.613 116.226 115.700 -0.144 0.000 2.558 177 S HA -0.011 4.459 4.470 -0.001 0.000 0.288 177 S C -0.427 173.776 174.600 -0.662 0.000 1.318 177 S CA 0.145 58.101 58.200 -0.406 0.000 1.056 177 S CB 0.153 62.976 63.200 -0.629 0.000 0.853 177 S HN 0.299 nan 8.310 nan 0.000 0.505 178 Y N 2.772 122.742 120.300 -0.549 0.000 2.417 178 Y HA 0.382 4.932 4.550 -0.001 0.000 0.336 178 Y C -0.148 175.339 175.900 -0.688 0.000 0.961 178 Y CA -0.582 57.231 58.100 -0.478 0.000 1.215 178 Y CB 0.236 38.483 38.460 -0.356 0.000 1.120 178 Y HN 0.483 nan 8.280 nan 0.000 0.499 179 F N 2.338 121.958 119.950 -0.550 0.000 2.389 179 F HA 0.325 4.852 4.527 -0.001 0.000 0.337 179 F C 0.509 175.963 175.800 -0.576 0.000 1.112 179 F CA -0.413 57.152 58.000 -0.724 0.000 1.192 179 F CB 0.812 39.126 39.000 -1.143 0.000 1.185 179 F HN 0.416 nan 8.300 nan 0.000 0.552 180 N N 2.816 121.469 118.700 -0.079 0.000 2.599 180 N HA 0.186 4.926 4.740 -0.001 0.000 0.283 180 N C -0.485 175.073 175.510 0.080 0.000 1.160 180 N CA -0.236 52.851 53.050 0.062 0.000 0.869 180 N CB 0.950 39.443 38.487 0.010 0.000 1.448 180 N HN 0.637 nan 8.380 nan 0.000 0.535 181 L N 1.514 122.850 121.223 0.189 0.000 2.599 181 L HA 0.221 4.561 4.340 -0.001 0.000 0.230 181 L C 0.726 177.577 176.870 -0.031 0.000 1.141 181 L CA 0.292 55.217 54.840 0.141 0.000 0.877 181 L CB -0.230 41.995 42.059 0.278 0.000 1.009 181 L HN 0.350 nan 8.230 nan 0.000 0.447 182 N N 0.175 118.787 118.700 -0.146 0.000 2.598 182 N HA 0.034 4.774 4.740 -0.001 0.000 0.295 182 N C 0.881 176.287 175.510 -0.173 0.000 1.729 182 N CA -0.042 52.822 53.050 -0.310 0.000 0.877 182 N CB 0.356 38.328 38.487 -0.858 0.000 1.405 182 N HN -0.049 nan 8.380 nan 0.000 0.491 183 K N -0.581 119.763 120.400 -0.094 0.000 2.209 183 K HA -0.022 4.298 4.320 -0.001 0.000 0.204 183 K C 1.020 177.583 176.600 -0.062 0.000 1.048 183 K CA 1.138 57.387 56.287 -0.063 0.000 0.940 183 K CB 0.283 32.751 32.500 -0.053 0.000 0.729 183 K HN 0.088 nan 8.250 nan 0.000 0.451 184 V N 1.163 121.036 119.914 -0.068 0.000 2.307 184 V HA -0.197 3.923 4.120 -0.001 0.000 0.245 184 V C 1.902 177.964 176.094 -0.054 0.000 1.045 184 V CA 1.754 64.021 62.300 -0.055 0.000 1.024 184 V CB -0.217 31.576 31.823 -0.049 0.000 0.651 184 V HN 0.283 nan 8.190 nan 0.000 0.449 185 K N -1.004 119.353 120.400 -0.072 0.000 2.361 185 K HA 0.181 4.500 4.320 -0.001 0.000 0.194 185 K C 0.909 177.476 176.600 -0.055 0.000 1.032 185 K CA 0.356 56.606 56.287 -0.061 0.000 1.048 185 K CB 0.608 33.068 32.500 -0.066 0.000 0.842 185 K HN 0.269 nan 8.250 nan 0.000 0.526 186 S N 0.750 116.410 115.700 -0.067 0.000 2.598 186 S HA 0.063 4.533 4.470 -0.001 0.000 0.209 186 S C 0.384 174.969 174.600 -0.024 0.000 1.029 186 S CA -0.383 57.794 58.200 -0.039 0.000 1.172 186 S CB 0.287 63.461 63.200 -0.044 0.000 1.427 186 S HN 0.261 nan 8.310 nan 0.000 0.418 187 E N 1.334 121.519 120.200 -0.024 0.000 2.160 187 E HA -0.117 4.232 4.350 -0.001 0.000 0.195 187 E C 1.029 177.633 176.600 0.006 0.000 0.991 187 E CA 1.067 57.459 56.400 -0.015 0.000 0.810 187 E CB 0.176 29.862 29.700 -0.022 0.000 0.742 187 E HN 0.233 nan 8.360 nan 0.000 0.466 188 K N 0.036 120.441 120.400 0.009 0.000 2.374 188 K HA 0.167 4.487 4.320 -0.001 0.000 0.196 188 K C 0.012 176.635 176.600 0.038 0.000 1.023 188 K CA 0.057 56.356 56.287 0.021 0.000 1.103 188 K CB 1.142 33.647 32.500 0.009 0.000 0.848 188 K HN -0.093 nan 8.250 nan 0.000 0.528 189 S N 0.537 116.266 115.700 0.049 0.000 2.533 189 S HA 0.391 4.860 4.470 -0.001 0.000 0.271 189 S C 0.118 174.787 174.600 0.115 0.000 1.143 189 S CA -0.832 57.414 58.200 0.078 0.000 0.891 189 S CB 0.982 64.225 63.200 0.072 0.000 1.105 189 S HN 0.220 nan 8.310 nan 0.000 0.468 190 I N 1.715 122.379 120.570 0.157 0.000 3.861 190 I HA 0.359 4.529 4.170 -0.001 0.000 0.329 190 I C 0.824 177.061 176.117 0.200 0.000 1.321 190 I CA -0.669 60.769 61.300 0.230 0.000 1.126 190 I CB -0.377 37.809 38.000 0.310 0.000 1.018 190 I HN 0.507 nan 8.210 nan 0.000 0.407 191 R N 1.552 122.149 120.500 0.163 0.000 2.585 191 R HA 0.340 4.679 4.340 -0.001 0.000 0.275 191 R C 0.886 177.273 176.300 0.144 0.000 1.018 191 R CA 0.708 56.886 56.100 0.129 0.000 1.072 191 R CB 0.110 30.489 30.300 0.131 0.000 0.953 191 R HN 0.399 nan 8.270 nan 0.000 0.419 192 G N 1.717 110.499 108.800 -0.032 0.000 2.234 192 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.235 192 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.235 192 G C 0.091 174.679 174.900 -0.520 0.000 0.997 192 G CA 0.224 45.180 45.100 -0.240 0.000 0.623 192 G HN 0.734 nan 8.290 nan 0.000 0.514 193 T N 2.168 116.542 114.554 -0.301 0.000 2.902 193 T HA 0.433 4.783 4.350 -0.001 0.000 0.301 193 T C 0.131 174.704 174.700 -0.212 0.000 1.012 193 T CA 0.566 62.538 62.100 -0.213 0.000 1.151 193 T CB 1.035 69.917 68.868 0.023 0.000 0.946 193 T HN 0.449 nan 8.240 nan 0.000 0.542 194 E N 1.735 121.831 120.200 -0.174 0.000 2.151 194 E HA 0.537 4.887 4.350 -0.001 0.000 0.275 194 E C -0.286 176.218 176.600 -0.159 0.000 0.936 194 E CA -0.858 55.465 56.400 -0.128 0.000 0.777 194 E CB 1.590 31.265 29.700 -0.041 0.000 1.108 194 E HN 0.483 nan 8.360 nan 0.000 0.401 195 V N -0.231 119.564 119.914 -0.199 0.000 3.074 195 V HA 0.715 4.834 4.120 -0.001 0.000 0.314 195 V C -0.823 175.093 176.094 -0.298 0.000 1.117 195 V CA -0.887 61.215 62.300 -0.330 0.000 1.014 195 V CB 2.103 33.760 31.823 -0.276 0.000 1.057 195 V HN 0.591 nan 8.190 nan 0.000 0.438 196 K N 1.207 121.360 120.400 -0.412 0.000 2.557 196 K HA 0.700 5.020 4.320 -0.001 0.000 0.257 196 K C -1.290 175.159 176.600 -0.253 0.000 0.933 196 K CA -0.597 55.545 56.287 -0.241 0.000 0.820 196 K CB 2.571 35.031 32.500 -0.066 0.000 1.330 196 K HN 1.021 nan 8.250 nan 0.000 0.432 197 V N -1.655 118.046 119.914 -0.356 0.000 2.994 197 V HA 0.325 4.444 4.120 -0.001 0.000 0.318 197 V C 1.431 176.945 176.094 -0.967 0.000 1.085 197 V CA -0.665 61.322 62.300 -0.522 0.000 0.998 197 V CB 1.125 32.491 31.823 -0.761 0.000 1.063 197 V HN 1.125 nan 8.190 nan 0.000 0.447 198 C N -0.411 118.180 119.300 -1.181 0.000 2.422 198 C HA 0.251 4.711 4.460 -0.001 0.000 0.279 198 C C 1.204 175.789 174.990 -0.675 0.000 1.305 198 C CA 0.727 58.933 59.018 -1.354 0.000 1.757 198 C CB -1.089 26.168 27.740 -0.805 0.000 1.962 198 C HN 1.099 nan 8.230 nan 0.000 0.499 199 S N 1.008 116.423 115.700 -0.475 0.000 2.533 199 S HA 0.441 4.911 4.470 -0.001 0.000 0.271 199 S C 0.232 174.712 174.600 -0.201 0.000 1.143 199 S CA -0.178 57.869 58.200 -0.256 0.000 0.891 199 S CB 0.900 64.024 63.200 -0.128 0.000 1.105 199 S HN 0.623 nan 8.310 nan 0.000 0.468 200 N N 2.858 121.511 118.700 -0.078 0.000 2.336 200 N HA 0.049 4.788 4.740 -0.001 0.000 0.189 200 N C -0.387 175.279 175.510 0.261 0.000 1.113 200 N CA -0.057 53.040 53.050 0.078 0.000 0.858 200 N CB -0.168 38.339 38.487 0.033 0.000 0.970 200 N HN 0.464 nan 8.380 nan 0.000 0.471 201 K N 0.717 121.220 120.400 0.171 0.000 2.383 201 K HA 0.165 4.484 4.320 -0.001 0.000 0.286 201 K C -0.385 176.303 176.600 0.148 0.000 1.051 201 K CA 0.034 56.400 56.287 0.132 0.000 0.974 201 K CB 0.682 33.230 32.500 0.080 0.000 0.968 201 K HN 0.042 nan 8.250 nan 0.000 0.475 202 S N 2.967 118.693 115.700 0.043 0.000 2.632 202 S HA 0.461 4.930 4.470 -0.001 0.000 0.289 202 S C -0.694 173.876 174.600 -0.049 0.000 1.115 202 S CA -0.900 57.223 58.200 -0.128 0.000 0.889 202 S CB 0.800 63.757 63.200 -0.405 0.000 1.116 202 S HN 0.454 nan 8.310 nan 0.000 0.486 203 L N 2.816 123.999 121.223 -0.066 0.000 2.361 203 L HA 0.329 4.669 4.340 -0.001 0.000 0.278 203 L C 0.765 177.659 176.870 0.040 0.000 1.113 203 L CA -0.102 54.766 54.840 0.046 0.000 0.849 203 L CB 0.558 42.662 42.059 0.075 0.000 1.155 203 L HN 0.743 nan 8.230 nan 0.000 0.452 204 E N 3.586 123.831 120.200 0.075 0.000 2.360 204 E HA 0.320 4.669 4.350 -0.001 0.000 0.269 204 E C -0.931 175.716 176.600 0.078 0.000 1.022 204 E CA -0.522 55.915 56.400 0.062 0.000 0.887 204 E CB 1.083 30.821 29.700 0.063 0.000 0.990 204 E HN 0.405 nan 8.360 nan 0.000 0.426 205 V N 0.830 120.781 119.914 0.062 0.000 3.001 205 V HA 0.527 4.646 4.120 -0.001 0.000 0.314 205 V C 0.100 176.228 176.094 0.057 0.000 1.099 205 V CA -0.783 61.560 62.300 0.071 0.000 0.989 205 V CB 1.310 33.178 31.823 0.075 0.000 1.040 205 V HN 0.796 nan 8.190 nan 0.000 0.434 206 T N -1.170 113.417 114.554 0.055 0.000 2.919 206 T HA 0.292 4.642 4.350 -0.001 0.000 0.302 206 T C 0.774 175.499 174.700 0.042 0.000 1.031 206 T CA 0.240 62.366 62.100 0.044 0.000 1.127 206 T CB 0.878 69.770 68.868 0.039 0.000 0.952 206 T HN 0.840 nan 8.240 nan 0.000 0.540 207 E N 2.186 122.407 120.200 0.036 0.000 2.110 207 E HA -0.071 4.279 4.350 -0.001 0.000 0.193 207 E C 2.151 178.772 176.600 0.036 0.000 0.988 207 E CA 1.070 57.492 56.400 0.036 0.000 0.804 207 E CB -0.428 29.290 29.700 0.031 0.000 0.745 207 E HN 0.905 nan 8.360 nan 0.000 0.458 208 G N 1.238 110.058 108.800 0.032 0.000 2.662 208 G HA2 -0.126 3.834 3.960 -0.001 0.000 0.215 208 G HA3 -0.126 3.834 3.960 -0.001 0.000 0.215 208 G C 1.536 176.455 174.900 0.031 0.000 1.310 208 G CA 0.678 45.796 45.100 0.030 0.000 0.849 208 G HN 0.324 nan 8.290 nan 0.000 0.568 209 A N -0.692 122.146 122.820 0.030 0.000 2.206 209 A HA 0.462 4.781 4.320 -0.001 0.000 0.211 209 A C 1.315 178.920 177.584 0.034 0.000 1.158 209 A CA 0.516 52.570 52.037 0.029 0.000 0.761 209 A CB -0.383 18.632 19.000 0.026 0.000 0.801 209 A HN 0.783 nan 8.150 nan 0.000 0.473 210 L N -1.668 119.581 121.223 0.044 0.000 3.717 210 L HA -0.180 4.160 4.340 -0.001 0.000 0.411 210 L C -0.583 176.328 176.870 0.069 0.000 1.233 210 L CA -0.232 54.642 54.840 0.057 0.000 0.917 210 L CB -1.859 40.235 42.059 0.058 0.000 1.902 210 L HN 0.361 nan 8.230 nan 0.000 0.894 211 L N 1.965 123.229 121.223 0.068 0.000 2.312 211 L HA 0.470 4.809 4.340 -0.001 0.000 0.281 211 L C -1.468 175.465 176.870 0.106 0.000 1.070 211 L CA -1.745 53.148 54.840 0.088 0.000 0.805 211 L CB 1.082 43.183 42.059 0.070 0.000 1.174 211 L HN -0.145 nan 8.230 nan 0.000 0.434 212 P HA 0.001 nan 4.420 nan 0.000 0.268 212 P C 0.318 177.693 177.300 0.126 0.000 1.205 212 P CA -0.155 63.060 63.100 0.190 0.000 0.771 212 P CB 0.843 32.764 31.700 0.368 0.000 0.858 213 T N -1.706 112.910 114.554 0.103 0.000 3.081 213 T HA 0.268 4.618 4.350 -0.001 0.000 0.250 213 T C 1.369 176.084 174.700 0.025 0.000 1.100 213 T CA 0.688 62.819 62.100 0.051 0.000 1.038 213 T CB -0.576 68.319 68.868 0.045 0.000 0.962 213 T HN 0.631 nan 8.240 nan 0.000 0.516 214 G N 1.416 110.256 108.800 0.066 0.000 2.258 214 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.233 214 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.233 214 G C 0.025 174.977 174.900 0.086 0.000 1.006 214 G CA 0.164 45.263 45.100 -0.002 0.000 0.620 214 G HN 0.832 nan 8.290 nan 0.000 0.511 215 K N 0.886 121.338 120.400 0.086 0.000 2.185 215 K HA 0.568 4.887 4.320 -0.001 0.000 0.271 215 K C -0.053 176.617 176.600 0.116 0.000 1.013 215 K CA -0.643 55.695 56.287 0.084 0.000 0.943 215 K CB 0.265 32.799 32.500 0.057 0.000 0.998 215 K HN 0.062 nan 8.250 nan 0.000 0.468 216 I N 6.214 126.846 120.570 0.103 0.000 2.378 216 I HA 0.321 4.490 4.170 -0.001 0.000 0.291 216 I C 0.277 176.437 176.117 0.071 0.000 0.992 216 I CA -0.713 60.647 61.300 0.100 0.000 1.154 216 I CB 1.006 39.072 38.000 0.110 0.000 1.315 216 I HN 0.641 nan 8.210 nan 0.000 0.448 217 I N 2.164 122.770 120.570 0.061 0.000 3.108 217 I HA 0.617 4.786 4.170 -0.001 0.000 0.312 217 I C -0.561 175.593 176.117 0.062 0.000 1.095 217 I CA -0.878 60.455 61.300 0.055 0.000 1.000 217 I CB 2.464 40.493 38.000 0.049 0.000 1.229 217 I HN 0.411 nan 8.210 nan 0.000 0.454 218 E N 2.859 123.100 120.200 0.068 0.000 2.113 218 E HA 0.424 4.773 4.350 -0.001 0.000 0.273 218 E C -1.116 175.549 176.600 0.107 0.000 0.924 218 E CA -0.720 55.732 56.400 0.087 0.000 0.764 218 E CB 1.657 31.398 29.700 0.068 0.000 1.104 218 E HN 0.443 nan 8.360 nan 0.000 0.406 219 R N 1.895 122.491 120.500 0.161 0.000 2.500 219 R HA 0.189 4.529 4.340 -0.001 0.000 0.277 219 R C 0.161 176.589 176.300 0.214 0.000 1.026 219 R CA -0.836 55.389 56.100 0.209 0.000 1.058 219 R CB 0.507 30.984 30.300 0.296 0.000 1.078 219 R HN 0.300 nan 8.270 nan 0.000 0.509 220 N N 2.865 121.694 118.700 0.217 0.000 2.466 220 N HA 0.120 4.860 4.740 -0.001 0.000 0.263 220 N C -1.126 174.532 175.510 0.246 0.000 1.178 220 N CA 0.254 53.414 53.050 0.183 0.000 0.983 220 N CB -0.057 38.515 38.487 0.143 0.000 1.331 220 N HN 0.524 nan 8.380 nan 0.000 0.500 221 I N 1.250 121.903 120.570 0.138 0.000 2.722 221 I HA 0.463 4.632 4.170 -0.001 0.000 0.292 221 I C -0.775 175.303 176.117 -0.066 0.000 1.267 221 I CA -0.931 60.389 61.300 0.034 0.000 1.036 221 I CB 1.595 39.498 38.000 -0.162 0.000 1.281 221 I HN 0.422 nan 8.210 nan 0.000 0.423 222 A N 4.653 127.429 122.820 -0.075 0.000 2.511 222 A HA 0.490 4.809 4.320 -0.001 0.000 0.242 222 A C 0.407 177.902 177.584 -0.148 0.000 1.069 222 A CA 0.585 52.570 52.037 -0.086 0.000 0.763 222 A CB -0.032 18.927 19.000 -0.067 0.000 1.001 222 A HN 0.768 nan 8.150 nan 0.000 0.498 223 T N -0.892 113.589 114.554 -0.121 0.000 2.893 223 T HA 0.547 4.897 4.350 -0.001 0.000 0.279 223 T C 0.834 175.530 174.700 -0.007 0.000 0.991 223 T CA -0.439 61.558 62.100 -0.172 0.000 0.950 223 T CB 0.158 68.914 68.868 -0.186 0.000 1.223 223 T HN 0.293 nan 8.240 nan 0.000 0.585 224 F N 2.115 121.969 119.950 -0.161 0.000 2.126 224 F HA 0.001 4.528 4.527 -0.001 0.000 0.299 224 F C 2.132 177.859 175.800 -0.121 0.000 1.096 224 F CA 1.577 59.486 58.000 -0.153 0.000 1.255 224 F CB -1.270 37.645 39.000 -0.142 0.000 0.997 224 F HN 0.725 nan 8.300 nan 0.000 0.479 225 D N -1.665 118.794 120.400 0.099 0.000 2.349 225 D HA -0.027 4.613 4.640 -0.001 0.000 0.224 225 D C 0.646 176.946 176.300 -0.001 0.000 1.029 225 D CA 0.186 54.203 54.000 0.028 0.000 0.879 225 D CB -0.594 40.215 40.800 0.014 0.000 0.906 225 D HN -0.081 nan 8.370 nan 0.000 0.528 226 S N 0.301 115.997 115.700 -0.005 0.000 2.533 226 S HA 0.101 4.571 4.470 -0.001 0.000 0.282 226 S C 1.632 176.218 174.600 -0.024 0.000 1.304 226 S CA 0.129 58.318 58.200 -0.018 0.000 1.063 226 S CB 1.095 64.279 63.200 -0.027 0.000 0.881 226 S HN 0.485 nan 8.310 nan 0.000 0.493 227 T N 2.391 116.932 114.554 -0.022 0.000 2.708 227 T HA -0.028 4.322 4.350 -0.001 0.000 0.266 227 T C 0.416 175.098 174.700 -0.029 0.000 1.037 227 T CA 0.985 63.069 62.100 -0.027 0.000 1.146 227 T CB -0.164 68.692 68.868 -0.020 0.000 0.865 227 T HN 0.429 nan 8.240 nan 0.000 0.435 228 K N 2.878 123.265 120.400 -0.022 0.000 2.185 228 K HA 0.446 4.766 4.320 -0.001 0.000 0.269 228 K C -2.574 174.010 176.600 -0.027 0.000 0.987 228 K CA -2.408 53.868 56.287 -0.019 0.000 0.865 228 K CB 1.670 34.167 32.500 -0.005 0.000 1.090 228 K HN 0.273 nan 8.250 nan 0.000 0.450 229 P HA 0.101 nan 4.420 nan 0.000 0.278 229 P C -0.707 176.566 177.300 -0.045 0.000 1.266 229 P CA -0.492 62.574 63.100 -0.057 0.000 0.807 229 P CB 0.762 32.421 31.700 -0.069 0.000 1.094 230 T N 0.730 115.248 114.554 -0.059 0.000 2.729 230 T HA 0.244 4.593 4.350 -0.001 0.000 0.296 230 T C 0.123 174.780 174.700 -0.071 0.000 0.928 230 T CA -0.219 61.866 62.100 -0.025 0.000 1.045 230 T CB 0.012 68.890 68.868 0.017 0.000 0.902 230 T HN 0.068 nan 8.240 nan 0.000 0.500 231 V N 6.046 125.893 119.914 -0.112 0.000 2.432 231 V HA 0.287 4.406 4.120 -0.001 0.000 0.275 231 V C 0.374 176.220 176.094 -0.414 0.000 1.043 231 V CA -0.739 61.397 62.300 -0.273 0.000 0.925 231 V CB 0.822 32.447 31.823 -0.331 0.000 0.985 231 V HN 0.733 nan 8.190 nan 0.000 0.466 232 L N 6.292 127.337 121.223 -0.295 0.000 2.283 232 L HA 0.413 4.753 4.340 -0.001 0.000 0.287 232 L C 0.514 177.238 176.870 -0.244 0.000 1.073 232 L CA -0.292 54.440 54.840 -0.181 0.000 0.822 232 L CB -0.034 41.994 42.059 -0.052 0.000 1.186 232 L HN 0.693 nan 8.230 nan 0.000 0.436 233 H N 1.450 120.543 119.070 0.038 0.000 2.523 233 H HA 0.089 4.645 4.556 -0.001 0.000 0.317 233 H C 0.634 175.988 175.328 0.043 0.000 1.511 233 H CA -0.575 55.492 56.048 0.033 0.000 1.499 233 H CB 0.921 30.696 29.762 0.021 0.000 1.742 233 H HN 0.487 nan 8.280 nan 0.000 0.750 234 E N 0.405 120.722 120.200 0.194 0.000 2.049 234 E HA -0.180 4.170 4.350 -0.001 0.000 0.198 234 E C 0.607 177.262 176.600 0.092 0.000 1.007 234 E CA 2.128 58.597 56.400 0.115 0.000 0.809 234 E CB -0.002 29.748 29.700 0.084 0.000 0.749 234 E HN 0.533 nan 8.360 nan 0.000 0.450 235 D N -1.710 118.742 120.400 0.087 0.000 2.454 235 D HA 0.107 4.746 4.640 -0.001 0.000 0.219 235 D C 0.066 176.399 176.300 0.054 0.000 1.081 235 D CA 0.361 54.398 54.000 0.061 0.000 0.867 235 D CB 0.828 41.654 40.800 0.043 0.000 1.054 235 D HN 0.085 nan 8.370 nan 0.000 0.500 236 T N 0.924 115.524 114.554 0.077 0.000 2.896 236 T HA 0.421 4.771 4.350 -0.001 0.000 0.297 236 T C -2.857 171.903 174.700 0.099 0.000 1.108 236 T CA -1.959 60.170 62.100 0.048 0.000 1.004 236 T CB 2.507 71.394 68.868 0.031 0.000 1.159 236 T HN -0.268 nan 8.240 nan 0.000 0.499 237 P HA 0.402 nan 4.420 nan 0.000 0.278 237 P C -1.100 176.044 177.300 -0.261 0.000 1.258 237 P CA -0.491 62.509 63.100 -0.167 0.000 0.811 237 P CB 1.157 32.702 31.700 -0.258 0.000 1.063 238 V N 2.601 122.285 119.914 -0.384 0.000 2.384 238 V HA 0.556 4.675 4.120 -0.001 0.000 0.287 238 V C -1.343 174.508 176.094 -0.404 0.000 1.020 238 V CA -0.613 61.542 62.300 -0.242 0.000 0.850 238 V CB -0.223 31.561 31.823 -0.064 0.000 0.987 238 V HN 0.300 nan 8.190 nan 0.000 0.436 239 F N 4.681 124.711 119.950 0.132 0.000 2.546 239 F HA 0.703 5.229 4.527 -0.001 0.000 0.320 239 F C 0.219 176.136 175.800 0.196 0.000 1.076 239 F CA -0.516 57.563 58.000 0.132 0.000 0.928 239 F CB 2.298 41.383 39.000 0.143 0.000 1.189 239 F HN 0.501 nan 8.300 nan 0.000 0.465 240 D N 1.583 122.164 120.400 0.301 0.000 4.082 240 D HA 0.161 4.801 4.640 -0.001 0.000 0.255 240 D C -1.467 174.787 176.300 -0.076 0.000 1.427 240 D CA -0.036 54.109 54.000 0.242 0.000 0.804 240 D CB 0.094 41.087 40.800 0.320 0.000 1.364 240 D HN 0.546 nan 8.370 nan 0.000 0.809 241 C N -0.930 118.105 119.300 -0.443 0.000 2.889 241 C HA 0.922 5.382 4.460 -0.001 0.000 0.307 241 C C 0.308 174.773 174.990 -0.875 0.000 1.251 241 C CA -0.634 58.052 59.018 -0.553 0.000 1.593 241 C CB 1.191 28.677 27.740 -0.424 0.000 2.104 241 C HN 0.258 nan 8.230 nan 0.000 0.476 242 T N 2.330 116.590 114.554 -0.490 0.000 2.744 242 T HA 0.539 4.889 4.350 -0.001 0.000 0.291 242 T C -0.691 173.754 174.700 -0.425 0.000 0.957 242 T CA 0.263 62.196 62.100 -0.277 0.000 1.002 242 T CB 0.018 68.878 68.868 -0.013 0.000 0.919 242 T HN 0.481 nan 8.240 nan 0.000 0.468 243 F N 2.589 122.469 119.950 -0.117 0.000 2.397 243 F HA 0.487 5.014 4.527 -0.000 0.000 0.331 243 F C 0.572 176.291 175.800 -0.135 0.000 1.090 243 F CA -1.480 56.450 58.000 -0.116 0.000 1.065 243 F CB 0.780 39.696 39.000 -0.140 0.000 1.184 243 F HN 0.264 nan 8.300 nan 0.000 0.499 244 I N 4.060 124.677 120.570 0.078 0.000 2.342 244 I HA 0.195 4.364 4.170 -0.001 0.000 0.291 244 I C 0.078 176.180 176.117 -0.026 0.000 1.010 244 I CA -0.429 60.866 61.300 -0.009 0.000 1.308 244 I CB 0.793 38.816 38.000 0.037 0.000 1.400 244 I HN 0.460 nan 8.210 nan 0.000 0.488 245 I N 5.705 126.232 120.570 -0.072 0.000 2.269 245 I HA 0.042 4.211 4.170 -0.001 0.000 0.293 245 I C 1.388 177.474 176.117 -0.052 0.000 1.106 245 I CA -0.123 61.130 61.300 -0.078 0.000 1.248 245 I CB 0.242 38.188 38.000 -0.090 0.000 1.444 245 I HN 0.543 nan 8.210 nan 0.000 0.497 246 D N 5.161 125.537 120.400 -0.041 0.000 2.157 246 D HA -0.282 4.358 4.640 -0.001 0.000 0.191 246 D C 2.156 178.451 176.300 -0.009 0.000 1.004 246 D CA 2.237 56.228 54.000 -0.016 0.000 0.854 246 D CB 0.385 41.173 40.800 -0.021 0.000 0.936 246 D HN 0.643 nan 8.370 nan 0.000 0.446 247 A N -0.292 122.515 122.820 -0.021 0.000 1.972 247 A HA -0.141 4.178 4.320 -0.001 0.000 0.219 247 A C 1.845 179.422 177.584 -0.012 0.000 1.169 247 A CA 1.491 53.520 52.037 -0.014 0.000 0.635 247 A CB -0.285 18.704 19.000 -0.018 0.000 0.810 247 A HN 0.272 nan 8.150 nan 0.000 0.446 248 N N -0.288 118.398 118.700 -0.022 0.000 2.254 248 N HA -0.027 4.712 4.740 -0.001 0.000 0.190 248 N C 1.460 176.967 175.510 -0.005 0.000 1.107 248 N CA 0.964 54.000 53.050 -0.024 0.000 0.869 248 N CB -0.069 38.386 38.487 -0.052 0.000 0.983 248 N HN 0.804 nan 8.380 nan 0.000 0.487 249 K N 1.215 121.622 120.400 0.012 0.000 2.089 249 K HA -0.162 4.158 4.320 -0.001 0.000 0.210 249 K C 0.162 176.844 176.600 0.137 0.000 1.048 249 K CA 1.790 58.121 56.287 0.074 0.000 0.926 249 K CB -0.373 32.184 32.500 0.094 0.000 0.714 249 K HN -0.067 nan 8.250 nan 0.000 0.448 250 D N 1.130 121.588 120.400 0.096 0.000 2.348 250 D HA 0.007 4.646 4.640 -0.001 0.000 0.248 250 D C -0.313 176.047 176.300 0.099 0.000 1.142 250 D CA 0.033 54.094 54.000 0.102 0.000 0.904 250 D CB -0.042 40.800 40.800 0.071 0.000 0.901 250 D HN 0.120 nan 8.370 nan 0.000 0.523 251 L N 1.072 122.358 121.223 0.105 0.000 2.500 251 L HA 0.033 4.372 4.340 -0.001 0.000 0.272 251 L C 0.656 177.603 176.870 0.128 0.000 1.149 251 L CA 0.566 55.462 54.840 0.093 0.000 0.897 251 L CB 0.497 42.599 42.059 0.071 0.000 1.178 251 L HN -0.199 nan 8.230 nan 0.000 0.473 252 K N 3.075 123.535 120.400 0.099 0.000 2.413 252 K HA 0.255 4.575 4.320 -0.001 0.000 0.204 252 K C -0.030 176.625 176.600 0.092 0.000 1.041 252 K CA 0.333 56.682 56.287 0.105 0.000 1.082 252 K CB 0.329 32.880 32.500 0.084 0.000 0.871 252 K HN 0.812 nan 8.250 nan 0.000 0.535 253 T N -2.734 111.869 114.554 0.082 0.000 2.887 253 T HA 0.221 4.571 4.350 -0.001 0.000 0.292 253 T C 1.188 175.937 174.700 0.082 0.000 1.087 253 T CA -0.576 61.569 62.100 0.074 0.000 1.009 253 T CB 1.640 70.538 68.868 0.050 0.000 1.203 253 T HN -0.005 nan 8.240 nan 0.000 0.518 254 T N -2.447 112.163 114.554 0.093 0.000 3.023 254 T HA 0.057 4.407 4.350 -0.001 0.000 0.266 254 T C 0.549 175.268 174.700 0.033 0.000 1.093 254 T CA 0.591 62.772 62.100 0.135 0.000 1.129 254 T CB -0.347 68.636 68.868 0.191 0.000 0.899 254 T HN 0.638 nan 8.240 nan 0.000 0.491 255 D N 2.355 122.753 120.400 -0.003 0.000 2.494 255 D HA 0.238 4.877 4.640 -0.001 0.000 0.217 255 D C 1.360 177.616 176.300 -0.074 0.000 1.153 255 D CA -0.098 53.865 54.000 -0.061 0.000 0.954 255 D CB 0.751 41.536 40.800 -0.026 0.000 1.034 255 D HN 0.376 nan 8.370 nan 0.000 0.518 256 S N 1.345 116.967 115.700 -0.129 0.000 2.436 256 S HA -0.095 4.374 4.470 -0.001 0.000 0.228 256 S C 1.978 176.518 174.600 -0.100 0.000 1.014 256 S CA 0.315 58.453 58.200 -0.104 0.000 0.950 256 S CB -0.113 63.011 63.200 -0.128 0.000 0.784 256 S HN 0.256 nan 8.310 nan 0.000 0.504 257 V N 3.092 122.932 119.914 -0.123 0.000 2.490 257 V HA -0.131 3.988 4.120 -0.001 0.000 0.250 257 V C 2.997 179.050 176.094 -0.069 0.000 1.061 257 V CA 1.950 64.188 62.300 -0.103 0.000 1.064 257 V CB -0.904 30.851 31.823 -0.115 0.000 0.670 257 V HN 0.836 nan 8.190 nan 0.000 0.461 258 S N -0.280 115.387 115.700 -0.056 0.000 2.496 258 S HA -0.032 4.438 4.470 -0.001 0.000 0.224 258 S C 1.701 176.284 174.600 -0.028 0.000 0.996 258 S CA 1.019 59.197 58.200 -0.037 0.000 0.927 258 S CB 0.454 63.638 63.200 -0.028 0.000 0.774 258 S HN 0.576 nan 8.310 nan 0.000 0.524 259 V N -1.733 118.163 119.914 -0.030 0.000 3.455 259 V HA 0.448 4.567 4.120 -0.001 0.000 0.250 259 V C -0.245 175.836 176.094 -0.022 0.000 1.230 259 V CA -0.171 62.117 62.300 -0.019 0.000 1.105 259 V CB -0.467 31.352 31.823 -0.007 0.000 0.850 259 V HN 0.244 nan 8.190 nan 0.000 0.461 260 N N 1.882 120.561 118.700 -0.035 0.000 2.362 260 N HA 0.474 5.214 4.740 -0.001 0.000 0.298 260 N C -0.859 174.623 175.510 -0.046 0.000 1.048 260 N CA -0.364 52.663 53.050 -0.039 0.000 0.858 260 N CB 1.856 40.315 38.487 -0.046 0.000 1.218 260 N HN 0.459 nan 8.380 nan 0.000 0.488 261 K N 0.665 121.042 120.400 -0.039 0.000 2.154 261 K HA 0.248 4.567 4.320 -0.001 0.000 0.264 261 K C -0.105 176.466 176.600 -0.048 0.000 1.008 261 K CA -0.735 55.528 56.287 -0.041 0.000 0.937 261 K CB 0.996 33.477 32.500 -0.031 0.000 1.002 261 K HN 0.249 nan 8.250 nan 0.000 0.469 262 L N 3.810 125.002 121.223 -0.052 0.000 2.433 262 L HA 0.086 4.425 4.340 -0.001 0.000 0.284 262 L C -0.688 176.156 176.870 -0.042 0.000 1.120 262 L CA -0.007 54.799 54.840 -0.057 0.000 0.879 262 L CB 0.143 42.164 42.059 -0.063 0.000 1.232 262 L HN 0.375 nan 8.230 nan 0.000 0.454 263 V N 4.288 124.181 119.914 -0.034 0.000 2.715 263 V HA 0.778 4.898 4.120 -0.001 0.000 0.310 263 V C -2.507 173.592 176.094 0.008 0.000 1.054 263 V CA -2.110 60.182 62.300 -0.013 0.000 0.928 263 V CB 1.534 33.354 31.823 -0.006 0.000 1.007 263 V HN 0.673 nan 8.190 nan 0.000 0.437 264 P HA 0.191 nan 4.420 nan 0.000 0.271 264 P C 0.352 177.795 177.300 0.238 0.000 1.220 264 P CA 0.267 63.420 63.100 0.089 0.000 0.768 264 P CB 1.604 33.310 31.700 0.010 0.000 0.848 265 V N 0.740 120.768 119.914 0.191 0.000 3.497 265 V HA 0.483 4.602 4.120 -0.001 0.000 0.272 265 V C -0.122 176.058 176.094 0.142 0.000 1.474 265 V CA 0.120 62.469 62.300 0.082 0.000 1.025 265 V CB -0.286 31.532 31.823 -0.008 0.000 0.820 265 V HN 0.339 nan 8.190 nan 0.000 0.437 266 F N 1.345 121.319 119.950 0.041 0.000 2.588 266 F HA 0.768 5.295 4.527 -0.001 0.000 0.314 266 F C -0.976 174.719 175.800 -0.174 0.000 1.134 266 F CA -0.807 57.148 58.000 -0.074 0.000 0.961 266 F CB 1.908 40.791 39.000 -0.195 0.000 1.239 266 F HN -0.115 nan 8.300 nan 0.000 0.448 267 K N 4.724 124.586 120.400 -0.896 0.000 2.427 267 K HA 0.908 5.228 4.320 -0.001 0.000 0.252 267 K C -1.474 174.546 176.600 -0.967 0.000 0.931 267 K CA -1.047 54.761 56.287 -0.799 0.000 0.793 267 K CB 2.270 34.447 32.500 -0.539 0.000 1.211 267 K HN 0.690 nan 8.250 nan 0.000 0.426 268 A N 2.044 124.535 122.820 -0.548 0.000 2.556 268 A HA 0.745 5.065 4.320 -0.001 0.000 0.294 268 A C -2.133 175.511 177.584 0.101 0.000 1.091 268 A CA -0.614 51.287 52.037 -0.227 0.000 0.704 268 A CB 1.333 20.355 19.000 0.036 0.000 1.300 268 A HN 0.701 nan 8.150 nan 0.000 0.406 269 Y N 1.142 121.428 120.300 -0.023 0.000 2.521 269 Y HA 0.544 5.094 4.550 -0.001 0.000 0.332 269 Y C -1.574 174.359 175.900 0.054 0.000 1.121 269 Y CA -0.618 57.510 58.100 0.046 0.000 1.037 269 Y CB 1.518 39.969 38.460 -0.015 0.000 1.330 269 Y HN 0.840 nan 8.280 nan 0.000 0.452 270 H N 7.521 126.176 119.070 -0.693 0.000 2.587 270 H HA 0.367 4.923 4.556 -0.001 0.000 0.325 270 H C -2.340 172.398 175.328 -0.984 0.000 1.012 270 H CA -2.393 53.294 56.048 -0.600 0.000 1.213 270 H CB 2.531 32.145 29.762 -0.245 0.000 1.431 270 H HN 0.508 nan 8.280 nan 0.000 0.492 271 P HA -0.124 nan 4.420 nan 0.000 0.218 271 P C 1.228 178.298 177.300 -0.384 0.000 1.148 271 P CA 1.091 63.964 63.100 -0.378 0.000 0.822 271 P CB 0.516 32.142 31.700 -0.124 0.000 0.784 272 E N -0.546 119.602 120.200 -0.087 0.000 2.112 272 E HA -0.102 4.247 4.350 -0.001 0.000 0.190 272 E C 1.819 178.232 176.600 -0.311 0.000 0.979 272 E CA 1.340 57.647 56.400 -0.155 0.000 0.814 272 E CB -0.051 29.653 29.700 0.006 0.000 0.762 272 E HN 0.216 nan 8.360 nan 0.000 0.460 273 S N -1.325 114.216 115.700 -0.265 0.000 2.503 273 S HA -0.030 4.440 4.470 -0.001 0.000 0.215 273 S C 0.469 175.031 174.600 -0.062 0.000 1.003 273 S CA 0.204 58.302 58.200 -0.170 0.000 0.910 273 S CB 0.090 63.210 63.200 -0.134 0.000 0.790 273 S HN 0.383 nan 8.310 nan 0.000 0.514 274 H N 0.021 119.079 119.070 -0.020 0.000 3.211 274 H HA -0.110 4.446 4.556 -0.001 0.000 0.240 274 H C -0.347 175.127 175.328 0.243 0.000 1.148 274 H CA 1.130 57.255 56.048 0.127 0.000 1.160 274 H CB -2.316 27.558 29.762 0.185 0.000 1.232 274 H HN 0.514 nan 8.280 nan 0.000 0.321 275 I N 1.586 122.280 120.570 0.207 0.000 2.416 275 I HA 0.086 4.256 4.170 -0.001 0.000 0.288 275 I C 0.897 177.257 176.117 0.405 0.000 1.051 275 I CA 0.017 61.494 61.300 0.295 0.000 1.375 275 I CB 0.922 39.067 38.000 0.242 0.000 1.407 275 I HN -0.078 nan 8.210 nan 0.000 0.516 276 K N 6.828 127.485 120.400 0.429 0.000 2.159 276 K HA 0.487 4.807 4.320 -0.001 0.000 0.266 276 K C -1.378 175.388 176.600 0.277 0.000 0.975 276 K CA -0.283 56.219 56.287 0.358 0.000 0.865 276 K CB 0.931 33.546 32.500 0.192 0.000 1.087 276 K HN 0.330 nan 8.250 nan 0.000 0.446 277 F N 2.542 122.450 119.950 -0.070 0.000 2.556 277 F HA 0.501 5.028 4.527 -0.001 0.000 0.314 277 F C -1.321 174.280 175.800 -0.331 0.000 1.106 277 F CA -0.930 56.849 58.000 -0.370 0.000 0.911 277 F CB 1.676 40.517 39.000 -0.265 0.000 1.190 277 F HN 0.699 nan 8.300 nan 0.000 0.448 278 E N 4.780 124.531 120.200 -0.748 0.000 2.292 278 E HA 0.644 4.993 4.350 -0.001 0.000 0.272 278 E C -2.104 174.107 176.600 -0.649 0.000 0.881 278 E CA -0.764 55.235 56.400 -0.668 0.000 0.754 278 E CB 2.547 32.024 29.700 -0.372 0.000 1.201 278 E HN 0.495 nan 8.360 nan 0.000 0.425 279 V N 2.519 122.168 119.914 -0.441 0.000 2.540 279 V HA 0.483 4.603 4.120 -0.001 0.000 0.302 279 V C -0.482 175.588 176.094 -0.038 0.000 1.035 279 V CA -0.609 61.600 62.300 -0.151 0.000 0.873 279 V CB 1.819 33.595 31.823 -0.079 0.000 0.992 279 V HN 0.629 nan 8.190 nan 0.000 0.428 280 S N 2.310 118.004 115.700 -0.011 0.000 2.513 280 S HA 0.841 5.311 4.470 -0.001 0.000 0.299 280 S C -0.363 174.215 174.600 -0.037 0.000 1.087 280 S CA -0.541 57.646 58.200 -0.022 0.000 1.012 280 S CB 2.105 65.281 63.200 -0.040 0.000 1.044 280 S HN 0.888 nan 8.310 nan 0.000 0.485 281 T N -0.086 114.441 114.554 -0.046 0.000 2.853 281 T HA 0.483 4.832 4.350 -0.001 0.000 0.311 281 T C 0.506 175.157 174.700 -0.080 0.000 1.307 281 T CA -0.264 61.791 62.100 -0.075 0.000 1.019 281 T CB 1.310 70.141 68.868 -0.062 0.000 1.264 281 T HN 0.645 nan 8.240 nan 0.000 0.497 282 T N -0.422 114.070 114.554 -0.104 0.000 3.086 282 T HA 0.322 4.671 4.350 -0.001 0.000 0.250 282 T C 0.390 175.032 174.700 -0.097 0.000 1.074 282 T CA -0.238 61.804 62.100 -0.098 0.000 0.988 282 T CB 0.099 68.898 68.868 -0.115 0.000 0.988 282 T HN 0.437 nan 8.240 nan 0.000 0.530 283 E N 2.759 122.898 120.200 -0.101 0.000 2.390 283 E HA 0.169 4.519 4.350 -0.001 0.000 0.261 283 E C -1.578 174.943 176.600 -0.132 0.000 1.076 283 E CA -2.392 53.944 56.400 -0.108 0.000 0.905 283 E CB 1.128 30.770 29.700 -0.097 0.000 0.984 283 E HN 0.142 nan 8.360 nan 0.000 0.427 284 P HA -0.053 nan 4.420 nan 0.000 0.227 284 P C 0.294 177.385 177.300 -0.348 0.000 1.161 284 P CA 0.940 63.892 63.100 -0.246 0.000 0.788 284 P CB 0.431 31.962 31.700 -0.281 0.000 0.822 285 T N -3.621 110.709 114.554 -0.374 0.000 2.883 285 T HA 0.582 4.932 4.350 -0.001 0.000 0.296 285 T C -1.163 173.449 174.700 -0.148 0.000 1.117 285 T CA -0.941 60.973 62.100 -0.310 0.000 1.006 285 T CB 2.129 70.699 68.868 -0.496 0.000 1.191 285 T HN -0.154 nan 8.240 nan 0.000 0.508 286 V N 1.052 120.937 119.914 -0.048 0.000 2.623 286 V HA 0.555 4.674 4.120 -0.001 0.000 0.304 286 V C -1.676 174.486 176.094 0.114 0.000 1.054 286 V CA -0.665 61.650 62.300 0.025 0.000 0.882 286 V CB 1.631 33.464 31.823 0.016 0.000 1.002 286 V HN 1.190 nan 8.190 nan 0.000 0.424 287 H N 5.663 124.734 119.070 0.002 0.000 2.556 287 H HA 0.643 5.199 4.556 -0.001 0.000 0.310 287 H C -0.750 174.611 175.328 0.054 0.000 1.057 287 H CA -0.456 55.603 56.048 0.020 0.000 1.264 287 H CB 1.601 31.350 29.762 -0.022 0.000 1.404 287 H HN 0.691 nan 8.280 nan 0.000 0.462 288 L N 6.649 127.845 121.223 -0.045 0.000 2.289 288 L HA 0.298 4.638 4.340 -0.001 0.000 0.285 288 L C -1.806 175.180 176.870 0.193 0.000 1.049 288 L CA -0.607 54.267 54.840 0.055 0.000 0.804 288 L CB 0.439 42.541 42.059 0.071 0.000 1.195 288 L HN 0.697 nan 8.230 nan 0.000 0.428 289 Y N 2.864 123.262 120.300 0.164 0.000 2.331 289 Y HA 0.316 4.866 4.550 -0.001 0.000 0.326 289 Y C 0.527 176.613 175.900 0.310 0.000 1.020 289 Y CA -1.027 57.222 58.100 0.249 0.000 1.136 289 Y CB 1.403 40.021 38.460 0.263 0.000 1.157 289 Y HN 0.738 nan 8.280 nan 0.000 0.444 290 T N 1.236 115.826 114.554 0.060 0.000 3.496 290 T HA 0.213 4.562 4.350 -0.001 0.000 0.253 290 T C 1.383 175.938 174.700 -0.242 0.000 1.134 290 T CA 0.344 62.449 62.100 0.009 0.000 0.993 290 T CB -0.924 68.031 68.868 0.143 0.000 1.018 290 T HN 1.518 nan 8.240 nan 0.000 0.571 291 G N 2.053 110.278 108.800 -0.958 0.000 2.341 291 G HA2 -0.300 3.660 3.960 -0.001 0.000 0.292 291 G HA3 -0.300 3.660 3.960 -0.001 0.000 0.292 291 G C 0.275 175.080 174.900 -0.159 0.000 1.021 291 G CA 0.434 45.174 45.100 -0.601 0.000 0.905 291 G HN 0.612 nan 8.290 nan 0.000 0.508 292 D N -0.467 119.901 120.400 -0.052 0.000 2.264 292 D HA -0.021 4.618 4.640 -0.001 0.000 0.208 292 D C 1.962 178.372 176.300 0.183 0.000 0.966 292 D CA 1.333 55.405 54.000 0.120 0.000 0.864 292 D CB -0.114 40.787 40.800 0.168 0.000 0.933 292 D HN 0.671 nan 8.370 nan 0.000 0.499 293 N N -0.256 118.632 118.700 0.314 0.000 2.270 293 N HA 0.139 4.879 4.740 -0.001 0.000 0.198 293 N C -0.317 175.313 175.510 0.200 0.000 1.117 293 N CA -0.296 52.913 53.050 0.264 0.000 0.845 293 N CB 0.482 39.157 38.487 0.313 0.000 0.980 293 N HN 0.095 nan 8.380 nan 0.000 0.486 294 L N 1.637 122.945 121.223 0.141 0.000 2.525 294 L HA 0.072 4.411 4.340 -0.001 0.000 0.278 294 L C 0.462 177.377 176.870 0.076 0.000 1.218 294 L CA -0.167 54.699 54.840 0.043 0.000 0.878 294 L CB 0.005 42.012 42.059 -0.087 0.000 1.127 294 L HN 0.337 nan 8.230 nan 0.000 0.492 295 C N 0.741 120.099 119.300 0.096 0.000 3.336 295 C HA 0.953 5.412 4.460 -0.001 0.000 0.339 295 C C 0.590 175.636 174.990 0.093 0.000 1.468 295 C CA -0.081 58.987 59.018 0.083 0.000 1.287 295 C CB 0.791 28.574 27.740 0.071 0.000 1.682 295 C HN 1.167 nan 8.230 nan 0.000 0.451 296 G N 1.191 110.011 108.800 0.033 0.000 2.596 296 G HA2 -0.181 3.779 3.960 -0.001 0.000 0.258 296 G HA3 -0.181 3.779 3.960 -0.001 0.000 0.258 296 G C 0.549 175.385 174.900 -0.108 0.000 1.207 296 G CA 0.422 45.519 45.100 -0.004 0.000 0.954 296 G HN 0.953 nan 8.290 nan 0.000 0.551 297 K N 0.450 120.697 120.400 -0.256 0.000 2.366 297 K HA 0.187 4.506 4.320 -0.001 0.000 0.198 297 K C 0.683 176.841 176.600 -0.736 0.000 1.044 297 K CA 0.738 56.697 56.287 -0.546 0.000 0.973 297 K CB -0.069 31.964 32.500 -0.779 0.000 0.767 297 K HN 0.325 nan 8.250 nan 0.000 0.475 298 F N 0.436 120.316 119.950 -0.117 0.000 2.421 298 F HA 0.251 4.777 4.527 -0.001 0.000 0.337 298 F C 0.549 176.285 175.800 -0.107 0.000 1.105 298 F CA -1.255 56.653 58.000 -0.154 0.000 1.049 298 F CB 0.947 39.794 39.000 -0.256 0.000 1.139 298 F HN -0.425 nan 8.300 nan 0.000 0.479 299 V N 3.689 123.648 119.914 0.074 0.000 2.607 299 V HA 0.292 4.411 4.120 -0.001 0.000 0.289 299 V C -2.090 174.029 176.094 0.042 0.000 1.053 299 V CA -2.063 60.260 62.300 0.039 0.000 0.996 299 V CB 1.261 33.097 31.823 0.021 0.000 0.995 299 V HN 0.527 nan 8.190 nan 0.000 0.476 300 P HA 0.133 nan 4.420 nan 0.000 0.265 300 P C 0.202 177.526 177.300 0.040 0.000 1.193 300 P CA 0.242 63.367 63.100 0.043 0.000 0.765 300 P CB 0.142 31.876 31.700 0.057 0.000 0.823 301 R N 0.484 121.003 120.500 0.032 0.000 3.776 301 R HA -0.158 4.181 4.340 -0.001 0.000 0.312 301 R C 0.804 177.148 176.300 0.075 0.000 1.181 301 R CA 0.981 57.114 56.100 0.056 0.000 0.836 301 R CB -2.641 27.701 30.300 0.069 0.000 1.324 301 R HN 0.643 nan 8.270 nan 0.000 0.501 302 S N -1.225 114.501 115.700 0.042 0.000 2.593 302 S HA 0.276 4.745 4.470 -0.001 0.000 0.217 302 S C 0.814 175.442 174.600 0.047 0.000 0.966 302 S CA 0.317 58.544 58.200 0.046 0.000 0.914 302 S CB 1.331 64.554 63.200 0.038 0.000 0.776 302 S HN 0.608 nan 8.310 nan 0.000 0.523 303 G N 0.823 109.668 108.800 0.076 0.000 2.632 303 G HA2 0.532 4.492 3.960 -0.001 0.000 0.292 303 G HA3 0.532 4.492 3.960 -0.001 0.000 0.292 303 G C -1.398 173.660 174.900 0.265 0.000 1.465 303 G CA -1.060 44.109 45.100 0.115 0.000 0.824 303 G HN 0.428 nan 8.290 nan 0.000 0.509 304 F N -0.207 119.870 119.950 0.212 0.000 2.551 304 F HA 0.913 5.440 4.527 -0.001 0.000 0.316 304 F C -0.030 175.855 175.800 0.141 0.000 1.089 304 F CA -1.631 56.457 58.000 0.145 0.000 0.915 304 F CB 1.960 41.054 39.000 0.158 0.000 1.186 304 F HN 0.753 nan 8.300 nan 0.000 0.456 305 A N 2.157 125.059 122.820 0.137 0.000 2.324 305 A HA 0.776 5.095 4.320 -0.001 0.000 0.330 305 A C -1.257 176.397 177.584 0.116 0.000 1.165 305 A CA -0.822 51.212 52.037 -0.004 0.000 0.813 305 A CB 1.518 20.324 19.000 -0.322 0.000 1.197 305 A HN 0.867 nan 8.150 nan 0.000 0.484 306 V N 3.335 123.312 119.914 0.105 0.000 2.320 306 V HA 0.213 4.333 4.120 -0.001 0.000 0.268 306 V C -0.388 175.736 176.094 0.050 0.000 1.021 306 V CA -0.266 62.003 62.300 -0.053 0.000 0.813 306 V CB 0.380 32.024 31.823 -0.298 0.000 1.054 306 V HN 0.936 nan 8.190 nan 0.000 0.444 307 Q N 4.290 124.110 119.800 0.033 0.000 2.361 307 Q HA 0.320 4.660 4.340 -0.001 0.000 0.250 307 Q C 0.245 176.274 176.000 0.048 0.000 1.023 307 Q CA -0.351 55.469 55.803 0.027 0.000 0.915 307 Q CB 1.082 29.782 28.738 -0.062 0.000 1.238 307 Q HN 0.743 nan 8.270 nan 0.000 0.451 308 Q N 1.663 121.497 119.800 0.056 0.000 2.340 308 Q HA 0.619 4.958 4.340 -0.001 0.000 0.249 308 Q C -0.266 175.734 176.000 -0.000 0.000 0.957 308 Q CA -0.028 55.786 55.803 0.018 0.000 0.882 308 Q CB 1.505 30.253 28.738 0.016 0.000 1.235 308 Q HN 0.691 nan 8.270 nan 0.000 0.439 309 G N 1.412 110.177 108.800 -0.059 0.000 2.364 309 G HA2 0.369 4.329 3.960 -0.001 0.000 0.286 309 G HA3 0.369 4.329 3.960 -0.001 0.000 0.286 309 G C -1.398 173.392 174.900 -0.183 0.000 1.241 309 G CA -1.022 44.028 45.100 -0.083 0.000 0.887 309 G HN 0.470 nan 8.290 nan 0.000 0.484 310 R N 0.368 120.757 120.500 -0.184 0.000 2.564 310 R HA 0.555 4.895 4.340 -0.001 0.000 0.282 310 R C -0.707 175.523 176.300 -0.116 0.000 1.573 310 R CA -0.445 55.519 56.100 -0.227 0.000 1.588 310 R CB 0.220 30.514 30.300 -0.010 0.000 1.154 310 R HN 0.615 nan 8.270 nan 0.000 0.606 311 Y N -1.429 118.722 120.300 -0.248 0.000 2.918 311 Y HA -0.407 4.143 4.550 -0.001 0.000 0.464 311 Y C 0.101 175.934 175.900 -0.111 0.000 1.212 311 Y CA 0.402 58.289 58.100 -0.355 0.000 2.442 311 Y CB -0.951 37.011 38.460 -0.829 0.000 1.248 311 Y HN 0.136 nan 8.280 nan 0.000 0.636 312 V N 0.706 120.733 119.914 0.189 0.000 2.638 312 V HA 0.423 4.542 4.120 -0.001 0.000 0.306 312 V C 0.086 176.394 176.094 0.356 0.000 1.052 312 V CA -0.134 62.305 62.300 0.231 0.000 0.885 312 V CB 1.512 33.437 31.823 0.170 0.000 0.999 312 V HN 0.916 nan 8.190 nan 0.000 0.424 313 D N 3.110 123.708 120.400 0.331 0.000 2.983 313 D HA -0.258 4.382 4.640 -0.001 0.000 0.225 313 D C 1.474 177.979 176.300 0.342 0.000 1.174 313 D CA 1.344 55.508 54.000 0.274 0.000 0.831 313 D CB -0.514 40.406 40.800 0.200 0.000 1.104 313 D HN 0.885 nan 8.370 nan 0.000 0.421 314 A N -0.129 122.984 122.820 0.487 0.000 1.948 314 A HA -0.206 4.113 4.320 -0.001 0.000 0.220 314 A C 2.257 180.046 177.584 0.341 0.000 1.177 314 A CA 1.663 54.018 52.037 0.529 0.000 0.636 314 A CB -0.509 18.811 19.000 0.533 0.000 0.815 314 A HN 0.528 nan 8.150 nan 0.000 0.449 315 I N 0.234 120.975 120.570 0.286 0.000 2.423 315 I HA -0.204 3.965 4.170 -0.001 0.000 0.254 315 I C 1.082 177.262 176.117 0.104 0.000 1.151 315 I CA 1.566 62.947 61.300 0.135 0.000 1.421 315 I CB -0.241 37.708 38.000 -0.086 0.000 1.079 315 I HN 0.277 nan 8.210 nan 0.000 0.431 316 N N 0.585 119.346 118.700 0.101 0.000 2.236 316 N HA 0.101 4.840 4.740 -0.001 0.000 0.196 316 N C -0.333 175.184 175.510 0.011 0.000 1.114 316 N CA 0.136 53.225 53.050 0.065 0.000 0.859 316 N CB 0.306 38.830 38.487 0.061 0.000 0.982 316 N HN 0.221 nan 8.380 nan 0.000 0.493 317 R N 1.100 121.596 120.500 -0.005 0.000 2.387 317 R HA 0.236 4.576 4.340 -0.001 0.000 0.314 317 R C 0.415 176.623 176.300 -0.154 0.000 0.958 317 R CA -0.497 55.500 56.100 -0.171 0.000 0.846 317 R CB 1.165 31.217 30.300 -0.413 0.000 1.147 317 R HN -0.046 nan 8.270 nan 0.000 0.447 318 D N 2.272 122.572 120.400 -0.166 0.000 2.104 318 D HA -0.217 4.423 4.640 -0.001 0.000 0.194 318 D C 1.359 177.585 176.300 -0.124 0.000 0.994 318 D CA 1.791 55.725 54.000 -0.108 0.000 0.830 318 D CB 0.335 41.077 40.800 -0.096 0.000 0.959 318 D HN 0.680 nan 8.370 nan 0.000 0.452 319 E N -0.461 119.576 120.200 -0.272 0.000 2.204 319 E HA -0.166 4.183 4.350 -0.001 0.000 0.195 319 E C 1.243 177.807 176.600 -0.060 0.000 0.990 319 E CA 0.791 57.041 56.400 -0.249 0.000 0.821 319 E CB -0.298 29.136 29.700 -0.443 0.000 0.750 319 E HN 0.378 nan 8.360 nan 0.000 0.477 320 W N 0.747 121.957 121.300 -0.151 0.000 2.871 320 W HA 0.382 5.042 4.660 -0.001 0.000 0.340 320 W C 1.907 178.426 176.519 -0.000 0.000 1.058 320 W CA -0.995 56.245 57.345 -0.176 0.000 1.633 320 W CB -0.292 28.926 29.460 -0.402 0.000 1.067 320 W HN 0.069 nan 8.180 nan 0.000 0.554 321 R N 1.164 121.779 120.500 0.191 0.000 2.105 321 R HA -0.105 4.234 4.340 -0.001 0.000 0.239 321 R C 2.344 178.736 176.300 0.153 0.000 1.135 321 R CA 2.101 58.299 56.100 0.163 0.000 0.967 321 R CB -0.720 29.637 30.300 0.096 0.000 0.861 321 R HN 0.110 nan 8.270 nan 0.000 0.442 322 G N 0.854 109.734 108.800 0.134 0.000 2.476 322 G HA2 -0.371 3.589 3.960 -0.001 0.000 0.218 322 G HA3 -0.371 3.589 3.960 -0.001 0.000 0.218 322 G C 1.642 176.623 174.900 0.135 0.000 1.164 322 G CA 1.114 46.285 45.100 0.118 0.000 0.768 322 G HN 0.650 nan 8.290 nan 0.000 0.560 323 C N 0.419 119.821 119.300 0.170 0.000 2.522 323 C HA 0.358 4.818 4.460 -0.001 0.000 0.271 323 C C 2.282 177.378 174.990 0.177 0.000 1.425 323 C CA 0.503 59.623 59.018 0.171 0.000 1.751 323 C CB -1.151 26.703 27.740 0.190 0.000 1.775 323 C HN 0.432 nan 8.230 nan 0.000 0.557 324 V N -2.845 117.174 119.914 0.176 0.000 3.477 324 V HA 0.406 4.526 4.120 -0.001 0.000 0.297 324 V C 0.307 176.473 176.094 0.120 0.000 1.433 324 V CA 0.015 62.407 62.300 0.153 0.000 1.052 324 V CB -0.335 31.632 31.823 0.241 0.000 0.895 324 V HN 0.313 nan 8.190 nan 0.000 0.438 325 L N 2.620 123.909 121.223 0.109 0.000 2.288 325 L HA 0.623 4.963 4.340 -0.001 0.000 0.283 325 L C -0.470 176.440 176.870 0.066 0.000 1.072 325 L CA -0.671 54.214 54.840 0.074 0.000 0.862 325 L CB 0.901 43.007 42.059 0.079 0.000 1.245 325 L HN 0.336 nan 8.230 nan 0.000 0.432 326 L N 5.642 126.890 121.223 0.041 0.000 2.283 326 L HA 0.371 4.711 4.340 -0.001 0.000 0.287 326 L C -0.088 176.808 176.870 0.043 0.000 1.073 326 L CA 0.342 55.210 54.840 0.047 0.000 0.822 326 L CB 0.002 42.075 42.059 0.022 0.000 1.186 326 L HN 0.555 nan 8.230 nan 0.000 0.436 327 K N 4.399 124.830 120.400 0.051 0.000 2.106 327 K HA 0.458 4.778 4.320 -0.001 0.000 0.246 327 K C -0.306 176.320 176.600 0.044 0.000 0.987 327 K CA -0.901 55.414 56.287 0.048 0.000 0.904 327 K CB 1.033 33.562 32.500 0.049 0.000 1.071 327 K HN 0.624 nan 8.250 nan 0.000 0.453 328 R N -0.280 120.245 120.500 0.041 0.000 2.590 328 R HA 0.187 4.527 4.340 -0.001 0.000 0.274 328 R C 0.578 176.899 176.300 0.036 0.000 1.061 328 R CA 0.523 56.646 56.100 0.038 0.000 1.081 328 R CB 0.032 30.353 30.300 0.036 0.000 0.984 328 R HN 0.823 nan 8.270 nan 0.000 0.448 329 G N 0.584 109.404 108.800 0.034 0.000 2.225 329 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.254 329 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.254 329 G C -0.082 174.838 174.900 0.033 0.000 0.988 329 G CA 0.354 45.473 45.100 0.031 0.000 0.625 329 G HN 0.654 nan 8.290 nan 0.000 0.527 330 E N -0.663 119.561 120.200 0.040 0.000 2.284 330 E HA 0.767 5.116 4.350 -0.001 0.000 0.255 330 E C -0.273 176.359 176.600 0.054 0.000 1.052 330 E CA -0.579 55.848 56.400 0.045 0.000 0.904 330 E CB 2.039 31.770 29.700 0.052 0.000 1.217 330 E HN 0.601 nan 8.360 nan 0.000 0.438 331 V N 0.781 120.732 119.914 0.061 0.000 2.888 331 V HA 0.321 4.441 4.120 -0.001 0.000 0.309 331 V C -1.859 174.301 176.094 0.109 0.000 1.114 331 V CA -0.781 61.566 62.300 0.077 0.000 0.940 331 V CB 1.887 33.737 31.823 0.046 0.000 1.021 331 V HN 0.639 nan 8.190 nan 0.000 0.426 332 Y N 5.040 125.346 120.300 0.011 0.000 2.328 332 Y HA 0.761 5.311 4.550 -0.000 0.000 0.337 332 Y C 0.144 176.058 175.900 0.023 0.000 1.008 332 Y CA 0.219 58.326 58.100 0.011 0.000 1.129 332 Y CB 1.613 40.073 38.460 -0.000 0.000 1.185 332 Y HN 0.833 nan 8.280 nan 0.000 0.476 333 T N 1.899 116.080 114.554 -0.622 0.000 2.903 333 T HA 0.739 5.088 4.350 -0.001 0.000 0.299 333 T C -0.912 173.395 174.700 -0.655 0.000 1.093 333 T CA -0.890 60.917 62.100 -0.488 0.000 1.002 333 T CB 1.599 70.335 68.868 -0.220 0.000 1.127 333 T HN 0.694 nan 8.240 nan 0.000 0.488 334 S N 0.429 115.876 115.700 -0.421 0.000 2.542 334 S HA 0.602 5.072 4.470 -0.001 0.000 0.276 334 S C -2.023 172.363 174.600 -0.356 0.000 1.148 334 S CA -0.880 57.107 58.200 -0.355 0.000 0.886 334 S CB 1.472 64.513 63.200 -0.265 0.000 1.109 334 S HN 1.067 nan 8.310 nan 0.000 0.458 335 K N 2.401 122.614 120.400 -0.312 0.000 2.507 335 K HA 0.669 4.989 4.320 -0.001 0.000 0.251 335 K C -1.570 174.861 176.600 -0.281 0.000 0.943 335 K CA -0.388 55.710 56.287 -0.315 0.000 0.794 335 K CB 1.917 34.291 32.500 -0.211 0.000 1.188 335 K HN 0.658 nan 8.250 nan 0.000 0.428 336 T N 2.641 116.994 114.554 -0.335 0.000 2.893 336 T HA 0.298 4.648 4.350 -0.001 0.000 0.293 336 T C -1.512 173.025 174.700 -0.272 0.000 1.027 336 T CA -0.676 61.267 62.100 -0.262 0.000 0.988 336 T CB 1.765 70.472 68.868 -0.268 0.000 1.043 336 T HN 0.601 nan 8.240 nan 0.000 0.461 337 Q N 1.683 121.381 119.800 -0.170 0.000 2.347 337 Q HA 0.506 4.845 4.340 -0.001 0.000 0.271 337 Q C -1.880 174.166 176.000 0.077 0.000 1.064 337 Q CA -0.807 54.933 55.803 -0.105 0.000 0.800 337 Q CB 1.439 30.153 28.738 -0.040 0.000 1.304 337 Q HN 0.598 nan 8.270 nan 0.000 0.438 338 Y N 2.026 122.439 120.300 0.188 0.000 2.331 338 Y HA 0.435 4.985 4.550 -0.001 0.000 0.338 338 Y C -0.305 175.704 175.900 0.182 0.000 0.976 338 Y CA -1.043 57.209 58.100 0.254 0.000 1.137 338 Y CB 1.554 40.388 38.460 0.624 0.000 1.172 338 Y HN 0.488 nan 8.280 nan 0.000 0.478 339 K N 4.092 124.543 120.400 0.084 0.000 2.376 339 K HA 0.629 4.949 4.320 -0.001 0.000 0.257 339 K C -1.769 174.753 176.600 -0.130 0.000 0.939 339 K CA -0.310 55.986 56.287 0.015 0.000 0.809 339 K CB 0.886 33.358 32.500 -0.046 0.000 1.121 339 K HN 0.453 nan 8.250 nan 0.000 0.425 340 F N 1.392 121.383 119.950 0.070 0.000 2.523 340 F HA 0.471 4.998 4.527 -0.001 0.000 0.329 340 F C 0.171 175.986 175.800 0.026 0.000 1.061 340 F CA -0.471 57.594 58.000 0.109 0.000 0.967 340 F CB 1.852 40.945 39.000 0.154 0.000 1.218 340 F HN 0.471 nan 8.300 nan 0.000 0.480 341 D N 0.467 121.033 120.400 0.277 0.000 2.602 341 D HA 0.690 5.329 4.640 -0.001 0.000 0.236 341 D C -1.082 175.346 176.300 0.213 0.000 1.209 341 D CA -0.157 53.941 54.000 0.165 0.000 0.831 341 D CB 2.682 43.535 40.800 0.089 0.000 1.478 341 D HN 0.191 nan 8.370 nan 0.000 0.438 342 I N 0.000 120.666 120.570 0.160 0.000 2.984 342 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 342 I CA 0.000 61.409 61.300 0.181 0.000 1.566 342 I CB 0.000 38.089 38.000 0.149 0.000 1.214 342 I HN 0.000 nan 8.210 nan 0.000 0.494