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 1woh_1_F DATA FIRST_RESID 3 DATA SEQUENCE GPAHLPYGGI PTFARAPLVQ PDGDWQADVA ALGVPFDIAL GFRPGARFAP DATA SEQUENCE RALREASLRS VPPFTGLDGK TRLQGVTFAD AGDVILPSLE PQLAHDRITE DATA SEQUENCE AARQVRGRCR VPVFLGGDHS VSYPLLRAFA DVPDLHVVQL DAHLDFTDTR DATA SEQUENCE NDTKWSNSSP FRRACEALPN LVHITTVGLR GLRFDPEAVA AARARGHTII DATA SEQUENCE PMDDVTADLA GVLAQLPRGQ NVYFSVDVDG FDPAVIPGTS SPEPDGLTYA DATA SEQUENCE QGMKILAAAA ANNTVVGLDL VELAPNLDPT GRSELLMARL VMETLCEVFD DATA SEQUENCE HVL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 3 G C 0.000 174.847 174.900 -0.088 0.000 0.946 3 G CA 0.000 45.057 45.100 -0.071 0.000 0.502 4 P HA 0.602 nan 4.420 nan 0.000 0.269 4 P C -0.209 176.997 177.300 -0.157 0.000 1.217 4 P CA -0.100 62.931 63.100 -0.114 0.000 0.783 4 P CB 1.241 32.875 31.700 -0.110 0.000 0.898 5 A N 1.333 124.064 122.820 -0.147 0.000 2.340 5 A HA 0.429 4.747 4.320 -0.003 0.000 0.331 5 A C 0.095 177.583 177.584 -0.161 0.000 1.140 5 A CA -0.706 51.236 52.037 -0.159 0.000 0.801 5 A CB 0.514 19.446 19.000 -0.114 0.000 1.234 5 A HN 0.700 nan 8.150 nan 0.000 0.469 6 H N 1.139 120.131 119.070 -0.129 0.000 2.771 6 H HA 0.165 4.719 4.556 -0.003 0.000 0.364 6 H C 0.170 175.359 175.328 -0.231 0.000 1.133 6 H CA 0.291 56.236 56.048 -0.172 0.000 1.423 6 H CB 0.637 30.303 29.762 -0.160 0.000 1.425 6 H HN 0.366 nan 8.280 nan 0.000 0.606 7 L N 3.316 124.414 121.223 -0.208 0.000 2.454 7 L HA 0.117 4.456 4.340 -0.003 0.000 0.256 7 L C -0.973 175.643 176.870 -0.424 0.000 1.136 7 L CA -1.697 52.908 54.840 -0.393 0.000 0.804 7 L CB 0.212 41.823 42.059 -0.747 0.000 1.181 7 L HN 0.411 nan 8.230 nan 0.000 0.469 8 P HA -0.187 nan 4.420 nan 0.000 0.217 8 P C 0.965 178.178 177.300 -0.145 0.000 1.148 8 P CA 1.645 64.642 63.100 -0.172 0.000 0.828 8 P CB -0.012 31.653 31.700 -0.058 0.000 0.783 9 Y N -2.569 117.703 120.300 -0.047 0.000 2.490 9 Y HA 0.462 5.011 4.550 -0.002 0.000 0.281 9 Y C 1.015 176.861 175.900 -0.090 0.000 1.174 9 Y CA -0.655 57.410 58.100 -0.058 0.000 1.295 9 Y CB -0.786 37.650 38.460 -0.040 0.000 1.062 9 Y HN -0.256 nan 8.280 nan 0.000 0.522 10 G N -0.104 108.503 108.800 -0.321 0.000 2.417 10 G HA2 0.547 4.505 3.960 -0.003 0.000 0.334 10 G HA3 0.547 4.505 3.960 -0.003 0.000 0.334 10 G C -0.070 174.444 174.900 -0.644 0.000 1.150 10 G CA -0.284 44.599 45.100 -0.360 0.000 0.923 10 G HN 0.819 nan 8.290 nan 0.000 0.485 11 G N -0.355 107.976 108.800 -0.781 0.000 2.756 11 G HA2 -0.004 3.954 3.960 -0.003 0.000 0.678 11 G HA3 -0.004 3.954 3.960 -0.003 0.000 0.678 11 G C -0.316 174.428 174.900 -0.261 0.000 1.349 11 G CA -0.610 44.097 45.100 -0.654 0.000 0.847 11 G HN 0.804 nan 8.290 nan 0.000 0.548 12 I N 2.113 122.591 120.570 -0.153 0.000 2.471 12 I HA 0.243 4.412 4.170 -0.003 0.000 0.286 12 I C -1.253 174.823 176.117 -0.068 0.000 1.079 12 I CA -2.072 59.180 61.300 -0.079 0.000 1.398 12 I CB 0.612 38.587 38.000 -0.042 0.000 1.403 12 I HN 0.359 nan 8.210 nan 0.000 0.530 13 P HA 0.143 nan 4.420 nan 0.000 0.273 13 P C -0.396 176.908 177.300 0.008 0.000 1.428 13 P CA -0.129 62.955 63.100 -0.027 0.000 0.995 13 P CB -0.048 31.647 31.700 -0.009 0.000 1.286 14 T N 0.176 114.731 114.554 0.001 0.000 2.950 14 T HA 0.446 4.794 4.350 -0.003 0.000 0.288 14 T C -0.203 174.538 174.700 0.069 0.000 1.035 14 T CA -0.918 61.209 62.100 0.046 0.000 1.028 14 T CB 0.956 69.836 68.868 0.021 0.000 1.109 14 T HN 0.056 nan 8.240 nan 0.000 0.514 15 F N 2.315 122.263 119.950 -0.004 0.000 2.578 15 F HA 0.382 4.907 4.527 -0.003 0.000 0.381 15 F C 1.362 177.137 175.800 -0.041 0.000 1.069 15 F CA 0.314 58.318 58.000 0.006 0.000 1.231 15 F CB -0.465 38.568 39.000 0.055 0.000 1.086 15 F HN 1.152 nan 8.300 nan 0.000 0.564 16 A N 4.623 127.042 122.820 -0.668 0.000 2.826 16 A HA -0.328 3.990 4.320 -0.003 0.000 0.274 16 A C 1.507 178.880 177.584 -0.351 0.000 1.443 16 A CA 1.301 52.981 52.037 -0.594 0.000 0.833 16 A CB -2.271 16.243 19.000 -0.810 0.000 1.023 16 A HN 1.050 nan 8.150 nan 0.000 0.600 17 R N -3.885 116.484 120.500 -0.219 0.000 3.627 17 R HA -0.222 4.116 4.340 -0.003 0.000 0.281 17 R C 0.458 176.701 176.300 -0.095 0.000 1.140 17 R CA 1.094 57.114 56.100 -0.134 0.000 0.761 17 R CB -2.097 28.118 30.300 -0.141 0.000 1.181 17 R HN 2.139 nan 8.270 nan 0.000 0.472 18 A N 1.100 123.885 122.820 -0.058 0.000 2.332 18 A HA 0.537 4.855 4.320 -0.003 0.000 0.258 18 A C -1.905 175.676 177.584 -0.005 0.000 1.087 18 A CA -1.028 51.012 52.037 0.004 0.000 0.802 18 A CB 0.218 19.289 19.000 0.118 0.000 1.042 18 A HN 0.194 nan 8.150 nan 0.000 0.489 19 P HA 0.192 nan 4.420 nan 0.000 0.271 19 P C -0.660 176.589 177.300 -0.084 0.000 1.218 19 P CA -0.224 62.852 63.100 -0.040 0.000 0.780 19 P CB 0.568 32.248 31.700 -0.033 0.000 0.901 20 L N 4.333 125.507 121.223 -0.082 0.000 2.371 20 L HA 0.409 4.747 4.340 -0.003 0.000 0.272 20 L C -0.215 176.547 176.870 -0.179 0.000 1.124 20 L CA -0.224 54.550 54.840 -0.111 0.000 0.816 20 L CB 0.843 42.867 42.059 -0.059 0.000 1.129 20 L HN 0.345 nan 8.230 nan 0.000 0.448 21 V N 1.672 121.419 119.914 -0.277 0.000 3.181 21 V HA 0.669 4.788 4.120 -0.003 0.000 0.308 21 V C -1.100 174.868 176.094 -0.210 0.000 1.214 21 V CA -0.958 61.116 62.300 -0.376 0.000 1.053 21 V CB 2.000 33.189 31.823 -1.057 0.000 1.069 21 V HN 0.730 nan 8.190 nan 0.000 0.441 22 Q N 1.164 120.937 119.800 -0.044 0.000 2.245 22 Q HA 0.486 4.825 4.340 -0.003 0.000 0.256 22 Q C -2.161 174.018 176.000 0.299 0.000 0.942 22 Q CA -2.355 53.509 55.803 0.101 0.000 0.896 22 Q CB 1.572 30.381 28.738 0.118 0.000 1.272 22 Q HN 0.514 nan 8.270 nan 0.000 0.442 23 P HA -0.198 nan 4.420 nan 0.000 0.216 23 P C 0.372 177.866 177.300 0.324 0.000 1.154 23 P CA 1.690 64.990 63.100 0.333 0.000 0.865 23 P CB 0.300 32.114 31.700 0.190 0.000 0.789 24 D N -1.825 118.704 120.400 0.216 0.000 2.525 24 D HA 0.132 4.770 4.640 -0.003 0.000 0.229 24 D C 0.804 177.182 176.300 0.129 0.000 1.202 24 D CA -0.296 53.774 54.000 0.117 0.000 0.828 24 D CB -0.501 40.337 40.800 0.063 0.000 1.008 24 D HN -0.028 nan 8.370 nan 0.000 0.493 25 G N 0.056 109.028 108.800 0.287 0.000 2.588 25 G HA2 0.198 4.156 3.960 -0.003 0.000 0.281 25 G HA3 0.198 4.156 3.960 -0.003 0.000 0.281 25 G C -0.521 174.492 174.900 0.187 0.000 1.236 25 G CA -0.611 44.666 45.100 0.296 0.000 0.969 25 G HN 0.131 nan 8.290 nan 0.000 0.504 26 D N 0.685 121.197 120.400 0.186 0.000 2.522 26 D HA 0.278 4.916 4.640 -0.003 0.000 0.218 26 D C 0.040 176.445 176.300 0.175 0.000 1.149 26 D CA -0.614 53.431 54.000 0.075 0.000 0.981 26 D CB -0.104 40.734 40.800 0.062 0.000 1.041 26 D HN 0.415 nan 8.370 nan 0.000 0.518 27 W N 1.492 122.801 121.300 0.015 0.000 3.025 27 W HA 0.576 5.234 4.660 -0.002 0.000 0.343 27 W C -1.588 174.940 176.519 0.014 0.000 1.246 27 W CA -0.942 56.413 57.345 0.016 0.000 1.178 27 W CB 0.672 30.146 29.460 0.023 0.000 1.463 27 W HN 0.049 nan 8.180 nan 0.000 0.578 28 Q N 0.895 120.859 119.800 0.273 0.000 2.391 28 Q HA 0.694 5.032 4.340 -0.003 0.000 0.279 28 Q C -1.247 174.950 176.000 0.329 0.000 1.028 28 Q CA -0.616 55.248 55.803 0.100 0.000 0.836 28 Q CB 3.021 31.758 28.738 -0.002 0.000 1.414 28 Q HN 0.705 nan 8.270 nan 0.000 0.397 29 A N 0.932 123.926 122.820 0.290 0.000 2.605 29 A HA 0.383 4.701 4.320 -0.003 0.000 0.294 29 A C -0.651 177.001 177.584 0.113 0.000 1.062 29 A CA -0.590 51.579 52.037 0.220 0.000 0.682 29 A CB 1.167 20.338 19.000 0.285 0.000 1.278 29 A HN 0.743 nan 8.150 nan 0.000 0.410 30 D N -0.304 120.096 120.400 -0.001 0.000 2.144 30 D HA 0.022 4.661 4.640 -0.003 0.000 0.199 30 D C 0.428 176.717 176.300 -0.018 0.000 0.984 30 D CA 1.976 55.967 54.000 -0.015 0.000 0.834 30 D CB 0.179 40.858 40.800 -0.201 0.000 0.955 30 D HN 0.279 nan 8.370 nan 0.000 0.465 31 V N 0.013 119.785 119.914 -0.236 0.000 2.760 31 V HA 0.669 4.788 4.120 -0.003 0.000 0.309 31 V C -0.638 175.409 176.094 -0.078 0.000 1.077 31 V CA -0.974 61.183 62.300 -0.237 0.000 0.910 31 V CB 2.072 33.467 31.823 -0.714 0.000 1.008 31 V HN 0.105 nan 8.190 nan 0.000 0.424 32 A N 3.188 126.032 122.820 0.041 0.000 2.398 32 A HA 0.971 5.289 4.320 -0.003 0.000 0.301 32 A C -0.342 177.252 177.584 0.016 0.000 1.041 32 A CA -0.231 51.857 52.037 0.086 0.000 0.711 32 A CB 1.714 20.878 19.000 0.273 0.000 1.240 32 A HN 1.436 nan 8.150 nan 0.000 0.420 33 A N 1.254 124.082 122.820 0.012 0.000 2.312 33 A HA 0.798 5.116 4.320 -0.003 0.000 0.328 33 A C -0.928 176.654 177.584 -0.004 0.000 1.158 33 A CA -0.429 51.555 52.037 -0.088 0.000 0.821 33 A CB 0.918 19.806 19.000 -0.185 0.000 1.170 33 A HN 1.825 nan 8.150 nan 0.000 0.490 34 L N 1.707 122.956 121.223 0.044 0.000 2.470 34 L HA 0.717 5.055 4.340 -0.003 0.000 0.268 34 L C 0.131 177.103 176.870 0.171 0.000 0.964 34 L CA 0.109 55.049 54.840 0.167 0.000 0.839 34 L CB 1.807 44.074 42.059 0.347 0.000 1.276 34 L HN 0.839 nan 8.230 nan 0.000 0.403 35 G N 3.265 112.134 108.800 0.115 0.000 2.400 35 G HA2 0.581 4.539 3.960 -0.003 0.000 0.301 35 G HA3 0.581 4.539 3.960 -0.003 0.000 0.301 35 G C -1.239 173.724 174.900 0.104 0.000 1.154 35 G CA -0.480 44.682 45.100 0.103 0.000 0.852 35 G HN 0.547 nan 8.290 nan 0.000 0.511 36 V N 3.119 123.093 119.914 0.101 0.000 2.383 36 V HA 0.254 4.372 4.120 -0.003 0.000 0.264 36 V C -2.085 174.079 176.094 0.118 0.000 1.001 36 V CA -1.207 61.147 62.300 0.090 0.000 0.828 36 V CB 1.725 33.581 31.823 0.054 0.000 1.069 36 V HN 0.716 nan 8.190 nan 0.000 0.451 37 P HA 0.140 nan 4.420 nan 0.000 0.230 37 P C -0.671 176.686 177.300 0.095 0.000 1.791 37 P CA 0.160 63.303 63.100 0.072 0.000 1.020 37 P CB -0.274 31.452 31.700 0.044 0.000 1.977 38 F N 3.360 123.288 119.950 -0.036 0.000 2.477 38 F HA 0.335 4.860 4.527 -0.003 0.000 0.335 38 F C -0.039 175.742 175.800 -0.031 0.000 1.130 38 F CA -0.627 57.352 58.000 -0.034 0.000 0.948 38 F CB 1.737 40.734 39.000 -0.005 0.000 1.154 38 F HN -0.056 nan 8.300 nan 0.000 0.439 39 D N 4.597 124.781 120.400 -0.360 0.000 2.594 39 D HA 0.019 4.657 4.640 -0.003 0.000 0.256 39 D C 0.924 177.039 176.300 -0.308 0.000 1.393 39 D CA 0.092 53.966 54.000 -0.211 0.000 0.797 39 D CB -0.971 39.737 40.800 -0.154 0.000 1.110 39 D HN 0.548 nan 8.370 nan 0.000 0.495 40 I N -3.237 116.948 120.570 -0.642 0.000 3.564 40 I HA 0.388 4.556 4.170 -0.003 0.000 0.294 40 I C 1.549 177.572 176.117 -0.157 0.000 1.289 40 I CA 0.297 61.356 61.300 -0.402 0.000 1.325 40 I CB 0.151 37.868 38.000 -0.472 0.000 1.039 40 I HN 0.033 nan 8.210 nan 0.000 0.474 41 A N 1.552 124.366 122.820 -0.010 0.000 2.267 41 A HA 0.380 4.698 4.320 -0.003 0.000 0.213 41 A C 1.054 178.719 177.584 0.135 0.000 1.192 41 A CA -0.214 51.935 52.037 0.187 0.000 0.851 41 A CB -0.386 18.871 19.000 0.429 0.000 0.881 41 A HN 0.505 nan 8.150 nan 0.000 0.494 42 L N -3.480 117.797 121.223 0.090 0.000 2.464 42 L HA 0.702 5.040 4.340 -0.003 0.000 0.264 42 L C 0.933 177.852 176.870 0.082 0.000 1.199 42 L CA 0.579 55.475 54.840 0.093 0.000 0.818 42 L CB 0.210 42.321 42.059 0.087 0.000 1.102 42 L HN -0.034 nan 8.230 nan 0.000 0.473 43 G N -0.690 108.167 108.800 0.095 0.000 3.393 43 G HA2 0.224 4.182 3.960 -0.003 0.000 0.255 43 G HA3 0.224 4.182 3.960 -0.003 0.000 0.255 43 G C 0.192 175.205 174.900 0.188 0.000 1.097 43 G CA 0.127 45.284 45.100 0.095 0.000 0.780 43 G HN 0.707 nan 8.290 nan 0.000 0.540 44 F N -0.317 119.632 119.950 -0.001 0.000 1.964 44 F HA 0.473 4.998 4.527 -0.003 0.000 0.217 44 F C -0.134 175.671 175.800 0.008 0.000 1.267 44 F CA -1.005 56.997 58.000 0.003 0.000 1.271 44 F CB 0.645 39.649 39.000 0.006 0.000 1.937 44 F HN -0.257 nan 8.300 nan 0.000 0.147 45 R N 2.500 122.829 120.500 -0.285 0.000 2.229 45 R HA 0.339 4.677 4.340 -0.003 0.000 0.332 45 R C -2.572 173.647 176.300 -0.134 0.000 0.989 45 R CA -1.799 54.082 56.100 -0.365 0.000 0.842 45 R CB 0.973 30.914 30.300 -0.598 0.000 1.119 45 R HN 0.131 nan 8.270 nan 0.000 0.456 46 P HA 0.142 nan 4.420 nan 0.000 0.275 46 P C 0.363 177.639 177.300 -0.040 0.000 1.266 46 P CA 0.043 63.102 63.100 -0.069 0.000 0.793 46 P CB 1.094 32.746 31.700 -0.079 0.000 1.074 47 G N -1.235 107.523 108.800 -0.070 0.000 3.110 47 G HA2 -0.105 3.853 3.960 -0.003 0.000 0.205 47 G HA3 -0.105 3.853 3.960 -0.003 0.000 0.205 47 G C 1.132 176.019 174.900 -0.021 0.000 1.019 47 G CA 0.493 45.614 45.100 0.036 0.000 0.826 47 G HN 0.626 nan 8.290 nan 0.000 0.481 48 A N 1.614 124.405 122.820 -0.047 0.000 2.131 48 A HA 0.022 4.340 4.320 -0.003 0.000 0.220 48 A C 2.237 179.778 177.584 -0.072 0.000 1.158 48 A CA 2.136 54.165 52.037 -0.013 0.000 0.665 48 A CB -0.574 18.439 19.000 0.020 0.000 0.795 48 A HN 0.729 nan 8.150 nan 0.000 0.460 49 R N -1.483 118.857 120.500 -0.268 0.000 2.189 49 R HA -0.073 4.265 4.340 -0.003 0.000 0.223 49 R C 0.738 176.894 176.300 -0.240 0.000 1.092 49 R CA 1.457 57.367 56.100 -0.316 0.000 0.989 49 R CB -0.615 29.366 30.300 -0.532 0.000 0.876 49 R HN 0.448 nan 8.270 nan 0.000 0.457 50 F N 1.125 121.092 119.950 0.028 0.000 2.776 50 F HA 0.376 4.901 4.527 -0.002 0.000 0.300 50 F C 2.418 178.242 175.800 0.040 0.000 1.116 50 F CA -0.196 57.821 58.000 0.029 0.000 1.375 50 F CB -0.115 38.895 39.000 0.016 0.000 1.109 50 F HN 0.083 nan 8.300 nan 0.000 0.585 51 A N 0.973 123.899 122.820 0.176 0.000 1.902 51 A HA -0.071 4.247 4.320 -0.003 0.000 0.217 51 A C -0.137 177.524 177.584 0.128 0.000 1.181 51 A CA 1.374 53.494 52.037 0.138 0.000 0.623 51 A CB -1.770 17.291 19.000 0.102 0.000 0.818 51 A HN 0.190 nan 8.150 nan 0.000 0.443 52 P HA -0.168 nan 4.420 nan 0.000 0.215 52 P C 1.748 179.127 177.300 0.130 0.000 1.153 52 P CA 1.512 64.679 63.100 0.112 0.000 0.853 52 P CB -0.083 31.676 31.700 0.098 0.000 0.788 53 R N -0.269 120.311 120.500 0.134 0.000 2.075 53 R HA -0.062 4.276 4.340 -0.003 0.000 0.232 53 R C 2.086 178.452 176.300 0.110 0.000 1.126 53 R CA 1.564 57.736 56.100 0.120 0.000 0.963 53 R CB -0.811 29.562 30.300 0.122 0.000 0.858 53 R HN 0.049 nan 8.270 nan 0.000 0.435 54 A N 0.786 123.676 122.820 0.116 0.000 1.930 54 A HA -0.094 4.224 4.320 -0.003 0.000 0.217 54 A C 2.128 179.775 177.584 0.104 0.000 1.175 54 A CA 1.032 53.124 52.037 0.092 0.000 0.627 54 A CB -0.432 18.624 19.000 0.093 0.000 0.815 54 A HN 0.338 nan 8.150 nan 0.000 0.443 55 L N -1.149 120.158 121.223 0.141 0.000 2.093 55 L HA -0.160 4.178 4.340 -0.003 0.000 0.208 55 L C 2.876 179.898 176.870 0.253 0.000 1.085 55 L CA 1.247 56.207 54.840 0.200 0.000 0.755 55 L CB -0.411 41.783 42.059 0.225 0.000 0.904 55 L HN 0.351 nan 8.230 nan 0.000 0.435 56 R N -0.002 120.644 120.500 0.243 0.000 2.073 56 R HA -0.161 4.177 4.340 -0.003 0.000 0.234 56 R C 2.183 178.524 176.300 0.068 0.000 1.134 56 R CA 1.484 57.716 56.100 0.219 0.000 0.952 56 R CB -0.281 30.128 30.300 0.182 0.000 0.850 56 R HN 0.445 nan 8.270 nan 0.000 0.433 57 E N 0.502 120.736 120.200 0.057 0.000 2.077 57 E HA -0.181 4.168 4.350 -0.003 0.000 0.193 57 E C 1.992 178.590 176.600 -0.004 0.000 0.989 57 E CA 1.255 57.664 56.400 0.015 0.000 0.800 57 E CB -0.126 29.588 29.700 0.022 0.000 0.746 57 E HN 0.357 nan 8.360 nan 0.000 0.452 58 A N 1.424 124.253 122.820 0.016 0.000 2.015 58 A HA -0.147 4.171 4.320 -0.003 0.000 0.219 58 A C 2.261 179.818 177.584 -0.045 0.000 1.163 58 A CA 1.502 53.539 52.037 -0.000 0.000 0.646 58 A CB -0.490 18.526 19.000 0.027 0.000 0.806 58 A HN 0.305 nan 8.150 nan 0.000 0.448 59 S N -0.044 115.601 115.700 -0.092 0.000 2.507 59 S HA 0.008 4.477 4.470 -0.003 0.000 0.235 59 S C 1.569 176.030 174.600 -0.232 0.000 0.988 59 S CA 0.946 58.991 58.200 -0.259 0.000 0.944 59 S CB -0.657 62.145 63.200 -0.663 0.000 0.762 59 S HN 0.484 nan 8.310 nan 0.000 0.526 60 L N 0.243 121.373 121.223 -0.154 0.000 2.456 60 L HA 0.135 4.474 4.340 -0.003 0.000 0.224 60 L C 2.632 179.436 176.870 -0.110 0.000 1.148 60 L CA 0.523 55.279 54.840 -0.140 0.000 0.825 60 L CB -0.368 41.624 42.059 -0.112 0.000 0.937 60 L HN 0.256 nan 8.230 nan 0.000 0.450 61 R N -0.697 119.754 120.500 -0.082 0.000 2.317 61 R HA 0.157 4.495 4.340 -0.003 0.000 0.208 61 R C 0.318 176.611 176.300 -0.012 0.000 0.914 61 R CA 0.195 56.267 56.100 -0.047 0.000 1.060 61 R CB 0.506 30.787 30.300 -0.032 0.000 1.015 61 R HN 0.102 nan 8.270 nan 0.000 0.498 62 S N 0.718 116.407 115.700 -0.019 0.000 2.300 62 S HA 0.218 4.686 4.470 -0.003 0.000 0.172 62 S C -0.376 174.268 174.600 0.074 0.000 1.484 62 S CA -0.439 57.847 58.200 0.143 0.000 1.265 62 S CB 1.388 64.647 63.200 0.098 0.000 1.313 62 S HN -0.165 nan 8.310 nan 0.000 0.387 63 V N 4.870 124.687 119.914 -0.161 0.000 2.461 63 V HA 0.336 4.454 4.120 -0.003 0.000 0.275 63 V C -1.669 173.981 176.094 -0.739 0.000 1.047 63 V CA -1.751 60.322 62.300 -0.378 0.000 0.955 63 V CB 0.622 32.260 31.823 -0.309 0.000 0.988 63 V HN 0.402 nan 8.190 nan 0.000 0.471 64 P HA 0.326 nan 4.420 nan 0.000 0.274 64 P C -2.513 174.441 177.300 -0.576 0.000 1.246 64 P CA -1.108 61.423 63.100 -0.949 0.000 0.795 64 P CB 0.261 31.691 31.700 -0.450 0.000 1.006 65 P HA 0.384 nan 4.420 nan 0.000 0.282 65 P C -1.138 175.788 177.300 -0.623 0.000 1.287 65 P CA -0.244 62.615 63.100 -0.400 0.000 0.792 65 P CB 0.564 32.183 31.700 -0.136 0.000 1.163 66 F N -1.406 118.534 119.950 -0.017 0.000 2.518 66 F HA 0.315 4.840 4.527 -0.003 0.000 0.323 66 F C 0.460 176.258 175.800 -0.004 0.000 1.129 66 F CA -0.457 57.534 58.000 -0.015 0.000 0.920 66 F CB 1.800 40.797 39.000 -0.005 0.000 1.160 66 F HN -0.024 nan 8.300 nan 0.000 0.440 67 T N 2.489 117.131 114.554 0.147 0.000 2.743 67 T HA 0.523 4.871 4.350 -0.003 0.000 0.292 67 T C 0.536 175.291 174.700 0.092 0.000 0.972 67 T CA -0.683 61.471 62.100 0.090 0.000 0.967 67 T CB 1.142 70.034 68.868 0.041 0.000 0.926 67 T HN 0.821 nan 8.240 nan 0.000 0.459 68 G N 1.337 110.185 108.800 0.080 0.000 2.621 68 G HA2 0.376 4.334 3.960 -0.003 0.000 0.271 68 G HA3 0.376 4.334 3.960 -0.003 0.000 0.271 68 G C 1.051 175.976 174.900 0.041 0.000 1.236 68 G CA -0.623 44.513 45.100 0.060 0.000 0.958 68 G HN 0.653 nan 8.290 nan 0.000 0.512 69 L N -0.182 121.060 121.223 0.032 0.000 2.191 69 L HA -0.035 4.304 4.340 -0.003 0.000 0.212 69 L C 2.171 179.055 176.870 0.023 0.000 1.103 69 L CA 2.515 57.370 54.840 0.024 0.000 0.769 69 L CB -0.635 41.435 42.059 0.019 0.000 0.908 69 L HN 0.641 nan 8.230 nan 0.000 0.438 70 D N -1.277 119.140 120.400 0.027 0.000 2.371 70 D HA 0.094 4.732 4.640 -0.003 0.000 0.221 70 D C 1.734 178.049 176.300 0.025 0.000 0.986 70 D CA 0.817 54.833 54.000 0.026 0.000 0.899 70 D CB -0.395 40.423 40.800 0.029 0.000 0.902 70 D HN 0.438 nan 8.370 nan 0.000 0.530 71 G N -0.267 108.549 108.800 0.027 0.000 2.195 71 G HA2 -0.304 3.654 3.960 -0.003 0.000 0.246 71 G HA3 -0.304 3.654 3.960 -0.003 0.000 0.246 71 G C 0.179 175.095 174.900 0.028 0.000 0.984 71 G CA 0.103 45.218 45.100 0.024 0.000 0.633 71 G HN 0.469 nan 8.290 nan 0.000 0.525 72 K N 1.162 121.583 120.400 0.034 0.000 2.218 72 K HA 0.519 4.837 4.320 -0.003 0.000 0.276 72 K C -0.242 176.388 176.600 0.050 0.000 1.022 72 K CA 0.196 56.506 56.287 0.037 0.000 0.946 72 K CB 0.928 33.450 32.500 0.038 0.000 1.000 72 K HN 0.107 nan 8.250 nan 0.000 0.468 73 T N 3.246 117.828 114.554 0.047 0.000 2.797 73 T HA 0.355 4.703 4.350 -0.003 0.000 0.279 73 T C -0.182 174.564 174.700 0.077 0.000 0.991 73 T CA -0.776 61.362 62.100 0.063 0.000 0.979 73 T CB 0.982 69.872 68.868 0.037 0.000 0.943 73 T HN 0.399 nan 8.240 nan 0.000 0.444 74 R N 1.609 122.186 120.500 0.129 0.000 2.828 74 R HA 0.642 4.980 4.340 -0.003 0.000 0.264 74 R C 0.174 176.585 176.300 0.185 0.000 1.022 74 R CA -1.013 55.176 56.100 0.148 0.000 1.021 74 R CB 1.074 31.472 30.300 0.163 0.000 1.163 74 R HN 0.597 nan 8.270 nan 0.000 0.494 75 L N 0.185 121.507 121.223 0.166 0.000 4.291 75 L HA -0.291 4.048 4.340 -0.003 0.000 0.413 75 L C -0.343 176.555 176.870 0.047 0.000 1.162 75 L CA 0.547 55.464 54.840 0.129 0.000 0.961 75 L CB -1.410 40.809 42.059 0.266 0.000 2.095 75 L HN 0.701 nan 8.230 nan 0.000 0.838 76 Q N 0.105 119.926 119.800 0.035 0.000 2.352 76 Q HA 0.352 4.690 4.340 -0.003 0.000 0.260 76 Q C 1.397 177.393 176.000 -0.007 0.000 0.976 76 Q CA 0.682 56.488 55.803 0.007 0.000 0.881 76 Q CB 0.857 29.603 28.738 0.012 0.000 1.235 76 Q HN 0.352 nan 8.270 nan 0.000 0.419 77 G N 1.184 109.977 108.800 -0.013 0.000 2.258 77 G HA2 -0.247 3.711 3.960 -0.003 0.000 0.274 77 G HA3 -0.247 3.711 3.960 -0.003 0.000 0.274 77 G C -0.191 174.673 174.900 -0.059 0.000 1.021 77 G CA 0.178 45.267 45.100 -0.018 0.000 0.798 77 G HN 0.403 nan 8.290 nan 0.000 0.507 78 V N 1.535 121.397 119.914 -0.087 0.000 2.334 78 V HA 0.620 4.738 4.120 -0.003 0.000 0.281 78 V C 0.810 176.867 176.094 -0.062 0.000 1.016 78 V CA -0.094 62.059 62.300 -0.245 0.000 0.832 78 V CB 1.420 32.949 31.823 -0.489 0.000 0.999 78 V HN 0.661 nan 8.190 nan 0.000 0.439 79 T N 2.031 116.524 114.554 -0.101 0.000 2.909 79 T HA 0.740 5.088 4.350 -0.003 0.000 0.289 79 T C -0.716 173.954 174.700 -0.049 0.000 1.005 79 T CA -0.263 61.862 62.100 0.042 0.000 1.084 79 T CB 1.020 69.911 68.868 0.038 0.000 0.975 79 T HN 0.169 nan 8.240 nan 0.000 0.509 80 F N 0.299 120.245 119.950 -0.007 0.000 2.593 80 F HA 0.783 5.308 4.527 -0.003 0.000 0.320 80 F C 0.283 176.080 175.800 -0.005 0.000 1.060 80 F CA -0.967 57.046 58.000 0.021 0.000 0.940 80 F CB 2.241 41.258 39.000 0.028 0.000 1.268 80 F HN 1.026 nan 8.300 nan 0.000 0.475 81 A N 1.034 123.940 122.820 0.142 0.000 2.549 81 A HA 0.568 4.886 4.320 -0.003 0.000 0.297 81 A C -2.076 175.462 177.584 -0.077 0.000 1.061 81 A CA -0.591 51.391 52.037 -0.093 0.000 0.690 81 A CB 1.664 20.418 19.000 -0.409 0.000 1.287 81 A HN 0.602 nan 8.150 nan 0.000 0.402 82 D N 2.039 122.365 120.400 -0.123 0.000 2.440 82 D HA 0.531 5.169 4.640 -0.003 0.000 0.239 82 D C 0.613 176.820 176.300 -0.154 0.000 1.084 82 D CA 0.226 54.197 54.000 -0.048 0.000 0.843 82 D CB 1.771 42.596 40.800 0.040 0.000 1.097 82 D HN 0.569 nan 8.370 nan 0.000 0.531 83 A N 2.906 125.648 122.820 -0.130 0.000 2.276 83 A HA 0.514 4.832 4.320 -0.003 0.000 0.212 83 A C 1.274 178.853 177.584 -0.008 0.000 1.230 83 A CA 0.721 52.696 52.037 -0.103 0.000 0.844 83 A CB -0.674 18.343 19.000 0.029 0.000 0.860 83 A HN 0.912 nan 8.150 nan 0.000 0.486 84 G N -0.392 108.409 108.800 0.002 0.000 2.553 84 G HA2 -0.156 3.803 3.960 -0.003 0.000 0.242 84 G HA3 -0.156 3.803 3.960 -0.003 0.000 0.242 84 G C -0.914 174.020 174.900 0.057 0.000 1.277 84 G CA 0.034 45.152 45.100 0.030 0.000 0.910 84 G HN 0.390 nan 8.290 nan 0.000 0.576 85 D N -0.514 119.921 120.400 0.058 0.000 2.340 85 D HA 0.549 5.187 4.640 -0.003 0.000 0.240 85 D C 0.536 176.873 176.300 0.062 0.000 1.001 85 D CA -0.387 53.654 54.000 0.067 0.000 0.888 85 D CB 1.813 42.652 40.800 0.066 0.000 1.310 85 D HN 0.442 nan 8.370 nan 0.000 0.474 86 V N 1.755 121.706 119.914 0.061 0.000 2.673 86 V HA 0.036 4.154 4.120 -0.003 0.000 0.303 86 V C 0.786 176.905 176.094 0.042 0.000 1.046 86 V CA -0.093 62.233 62.300 0.043 0.000 1.126 86 V CB 0.342 32.177 31.823 0.020 0.000 0.934 86 V HN 0.366 nan 8.190 nan 0.000 0.487 87 I N 6.185 126.775 120.570 0.033 0.000 2.347 87 I HA 0.219 4.387 4.170 -0.003 0.000 0.294 87 I C -0.056 176.078 176.117 0.029 0.000 1.090 87 I CA 0.157 61.476 61.300 0.032 0.000 1.314 87 I CB 0.196 38.212 38.000 0.026 0.000 1.423 87 I HN 0.401 nan 8.210 nan 0.000 0.503 88 L N 8.663 129.913 121.223 0.045 0.000 2.343 88 L HA 0.550 4.888 4.340 -0.003 0.000 0.275 88 L C -1.751 175.146 176.870 0.046 0.000 1.056 88 L CA -1.597 53.279 54.840 0.060 0.000 0.804 88 L CB 0.722 42.854 42.059 0.123 0.000 1.203 88 L HN 0.437 nan 8.230 nan 0.000 0.440 89 P HA 0.287 nan 4.420 nan 0.000 0.297 89 P C -0.915 176.401 177.300 0.027 0.000 1.307 89 P CA -0.572 62.542 63.100 0.023 0.000 0.773 89 P CB 1.145 32.850 31.700 0.009 0.000 1.265 90 S N -0.700 115.006 115.700 0.009 0.000 2.554 90 S HA 0.413 4.882 4.470 -0.003 0.000 0.278 90 S C 0.687 175.285 174.600 -0.003 0.000 1.242 90 S CA -0.473 57.722 58.200 -0.007 0.000 1.051 90 S CB -0.302 62.891 63.200 -0.012 0.000 0.986 90 S HN 0.511 nan 8.310 nan 0.000 0.502 91 L N 1.101 122.314 121.223 -0.017 0.000 6.519 91 L HA -0.289 4.049 4.340 -0.003 0.000 0.053 91 L C 0.110 176.995 176.870 0.025 0.000 1.992 91 L CA 0.666 55.504 54.840 -0.002 0.000 1.661 91 L CB -0.874 41.183 42.059 -0.003 0.000 2.744 91 L HN 0.655 nan 8.230 nan 0.000 1.041 92 E N -0.754 119.450 120.200 0.007 0.000 2.183 92 E HA -0.216 4.133 4.350 -0.003 0.000 0.196 92 E C -1.632 174.916 176.600 -0.086 0.000 1.364 92 E CA 0.878 57.262 56.400 -0.027 0.000 0.700 92 E CB -1.295 28.388 29.700 -0.027 0.000 1.106 92 E HN 0.550 nan 8.360 nan 0.000 0.347 93 P HA -0.255 nan 4.420 nan 0.000 0.216 93 P C 1.578 178.341 177.300 -0.895 0.000 1.150 93 P CA 1.447 64.317 63.100 -0.383 0.000 0.843 93 P CB 0.216 31.765 31.700 -0.251 0.000 0.787 94 Q N -0.583 118.861 119.800 -0.592 0.000 2.084 94 Q HA -0.156 4.182 4.340 -0.003 0.000 0.202 94 Q C 2.249 178.047 176.000 -0.337 0.000 0.978 94 Q CA 1.070 56.564 55.803 -0.515 0.000 0.844 94 Q CB -0.536 28.067 28.738 -0.226 0.000 0.898 94 Q HN 0.090 nan 8.270 nan 0.000 0.426 95 L N 0.374 121.462 121.223 -0.226 0.000 2.093 95 L HA -0.028 4.310 4.340 -0.003 0.000 0.208 95 L C 2.114 178.891 176.870 -0.154 0.000 1.085 95 L CA 2.058 56.812 54.840 -0.144 0.000 0.755 95 L CB -0.776 41.231 42.059 -0.086 0.000 0.904 95 L HN 0.232 nan 8.230 nan 0.000 0.435 96 A N -1.086 121.613 122.820 -0.201 0.000 1.877 96 A HA -0.253 4.066 4.320 -0.003 0.000 0.216 96 A C 2.147 179.606 177.584 -0.209 0.000 1.186 96 A CA 1.881 53.810 52.037 -0.178 0.000 0.620 96 A CB -1.156 17.743 19.000 -0.169 0.000 0.822 96 A HN 0.713 nan 8.150 nan 0.000 0.443 97 H N -0.453 118.390 119.070 -0.379 0.000 2.319 97 H HA -0.152 4.402 4.556 -0.003 0.000 0.297 97 H C 1.651 176.774 175.328 -0.342 0.000 1.097 97 H CA 0.989 56.774 56.048 -0.439 0.000 1.285 97 H CB -0.033 29.412 29.762 -0.529 0.000 1.368 97 H HN 0.431 nan 8.280 nan 0.000 0.495 98 D N 0.326 120.645 120.400 -0.135 0.000 2.144 98 D HA -0.105 4.533 4.640 -0.003 0.000 0.199 98 D C 2.186 178.417 176.300 -0.114 0.000 0.984 98 D CA 0.883 54.805 54.000 -0.129 0.000 0.834 98 D CB -0.175 40.563 40.800 -0.103 0.000 0.955 98 D HN 0.342 nan 8.370 nan 0.000 0.465 99 R N 0.042 120.481 120.500 -0.103 0.000 2.092 99 R HA 0.032 4.370 4.340 -0.003 0.000 0.231 99 R C 2.513 178.759 176.300 -0.089 0.000 1.119 99 R CA 0.484 56.538 56.100 -0.077 0.000 0.970 99 R CB -0.180 30.087 30.300 -0.055 0.000 0.864 99 R HN 0.253 nan 8.270 nan 0.000 0.440 100 I N 0.163 120.654 120.570 -0.131 0.000 2.179 100 I HA -0.261 3.907 4.170 -0.003 0.000 0.242 100 I C 2.132 178.140 176.117 -0.181 0.000 1.088 100 I CA 1.437 62.640 61.300 -0.162 0.000 1.357 100 I CB -0.460 37.402 38.000 -0.230 0.000 1.051 100 I HN 0.140 nan 8.210 nan 0.000 0.409 101 T N -0.163 114.268 114.554 -0.205 0.000 2.684 101 T HA -0.236 4.112 4.350 -0.003 0.000 0.267 101 T C 1.799 176.423 174.700 -0.125 0.000 1.036 101 T CA 1.768 63.752 62.100 -0.194 0.000 1.148 101 T CB -0.245 68.495 68.868 -0.213 0.000 0.863 101 T HN 0.281 nan 8.240 nan 0.000 0.436 102 E N 1.558 121.700 120.200 -0.097 0.000 2.051 102 E HA -0.059 4.289 4.350 -0.003 0.000 0.192 102 E C 2.211 178.794 176.600 -0.029 0.000 0.991 102 E CA 1.524 57.889 56.400 -0.060 0.000 0.799 102 E CB -0.635 29.037 29.700 -0.047 0.000 0.748 102 E HN 0.432 nan 8.360 nan 0.000 0.449 103 A N 0.730 123.539 122.820 -0.018 0.000 1.898 103 A HA -0.004 4.314 4.320 -0.003 0.000 0.216 103 A C 2.455 180.083 177.584 0.073 0.000 1.181 103 A CA 2.089 54.148 52.037 0.037 0.000 0.620 103 A CB -1.036 17.989 19.000 0.042 0.000 0.819 103 A HN 0.390 nan 8.150 nan 0.000 0.442 104 A N -0.214 122.616 122.820 0.016 0.000 1.902 104 A HA -0.177 4.142 4.320 -0.003 0.000 0.217 104 A C 2.260 179.884 177.584 0.066 0.000 1.181 104 A CA 1.497 53.577 52.037 0.071 0.000 0.623 104 A CB -0.491 18.400 19.000 -0.183 0.000 0.818 104 A HN 0.528 nan 8.150 nan 0.000 0.443 105 R N -0.578 119.904 120.500 -0.030 0.000 2.073 105 R HA -0.178 4.160 4.340 -0.003 0.000 0.234 105 R C 2.470 178.747 176.300 -0.038 0.000 1.134 105 R CA 1.845 57.903 56.100 -0.070 0.000 0.952 105 R CB -0.435 29.819 30.300 -0.077 0.000 0.850 105 R HN 0.726 nan 8.270 nan 0.000 0.433 106 Q N 0.001 119.802 119.800 0.002 0.000 2.084 106 Q HA -0.113 4.225 4.340 -0.003 0.000 0.202 106 Q C 2.248 178.265 176.000 0.028 0.000 0.978 106 Q CA 1.465 57.272 55.803 0.006 0.000 0.844 106 Q CB -0.082 28.684 28.738 0.048 0.000 0.898 106 Q HN 0.147 nan 8.270 nan 0.000 0.426 107 V N 0.861 120.862 119.914 0.145 0.000 2.307 107 V HA -0.230 3.888 4.120 -0.003 0.000 0.245 107 V C 2.311 178.474 176.094 0.114 0.000 1.045 107 V CA 1.546 63.993 62.300 0.246 0.000 1.024 107 V CB -0.546 31.492 31.823 0.358 0.000 0.651 107 V HN 0.305 nan 8.190 nan 0.000 0.449 108 R N 0.301 120.847 120.500 0.077 0.000 2.105 108 R HA -0.151 4.188 4.340 -0.003 0.000 0.239 108 R C 2.215 178.469 176.300 -0.077 0.000 1.135 108 R CA 1.652 57.742 56.100 -0.016 0.000 0.967 108 R CB -0.834 29.369 30.300 -0.162 0.000 0.861 108 R HN 0.585 nan 8.270 nan 0.000 0.442 109 G N -0.396 108.338 108.800 -0.109 0.000 2.848 109 G HA2 -0.146 3.812 3.960 -0.003 0.000 0.208 109 G HA3 -0.146 3.812 3.960 -0.003 0.000 0.208 109 G C 1.214 175.984 174.900 -0.217 0.000 1.152 109 G CA -0.070 44.945 45.100 -0.143 0.000 0.789 109 G HN 0.292 nan 8.290 nan 0.000 0.531 110 R N -1.005 119.315 120.500 -0.300 0.000 2.476 110 R HA 0.272 4.610 4.340 -0.003 0.000 0.276 110 R C 0.280 176.385 176.300 -0.325 0.000 0.941 110 R CA 0.118 55.886 56.100 -0.555 0.000 1.088 110 R CB 0.378 29.858 30.300 -1.367 0.000 1.216 110 R HN 0.447 nan 8.270 nan 0.000 0.533 111 C N -2.648 116.601 119.300 -0.086 0.000 3.285 111 C HA 0.532 4.990 4.460 -0.003 0.000 0.320 111 C C 1.127 176.143 174.990 0.044 0.000 1.411 111 C CA -1.053 57.999 59.018 0.056 0.000 1.429 111 C CB 2.277 30.124 27.740 0.179 0.000 1.812 111 C HN 0.302 nan 8.230 nan 0.000 0.454 112 R N 0.171 120.721 120.500 0.084 0.000 2.105 112 R HA 0.406 4.744 4.340 -0.003 0.000 0.214 112 R C -0.283 176.063 176.300 0.076 0.000 1.091 112 R CA 1.130 57.279 56.100 0.082 0.000 1.007 112 R CB 0.121 30.502 30.300 0.137 0.000 0.912 112 R HN 0.704 nan 8.270 nan 0.000 0.450 113 V N 3.891 123.869 119.914 0.106 0.000 2.419 113 V HA 0.392 4.510 4.120 -0.003 0.000 0.287 113 V C -2.513 173.591 176.094 0.017 0.000 1.017 113 V CA -1.891 60.452 62.300 0.072 0.000 0.844 113 V CB 1.617 33.496 31.823 0.094 0.000 1.011 113 V HN 0.230 nan 8.190 nan 0.000 0.429 114 P HA 0.374 nan 4.420 nan 0.000 0.284 114 P C -0.901 176.090 177.300 -0.515 0.000 1.253 114 P CA -0.281 62.661 63.100 -0.263 0.000 0.800 114 P CB 2.273 33.807 31.700 -0.276 0.000 0.961 115 V N 4.716 124.323 119.914 -0.512 0.000 2.378 115 V HA 0.352 4.470 4.120 -0.003 0.000 0.288 115 V C -0.193 175.618 176.094 -0.473 0.000 1.016 115 V CA -0.395 61.639 62.300 -0.443 0.000 0.840 115 V CB 0.602 32.263 31.823 -0.269 0.000 0.994 115 V HN 0.377 nan 8.190 nan 0.000 0.431 116 F N 5.341 125.288 119.950 -0.006 0.000 2.411 116 F HA 0.582 5.107 4.527 -0.003 0.000 0.352 116 F C 0.098 175.885 175.800 -0.021 0.000 1.123 116 F CA -0.764 57.246 58.000 0.016 0.000 1.044 116 F CB 1.291 40.353 39.000 0.103 0.000 1.135 116 F HN 0.197 nan 8.300 nan 0.000 0.461 117 L N 4.068 125.372 121.223 0.135 0.000 2.262 117 L HA 0.549 4.888 4.340 -0.003 0.000 0.288 117 L C 0.639 177.572 176.870 0.106 0.000 1.035 117 L CA -0.572 54.308 54.840 0.067 0.000 0.820 117 L CB 0.882 42.940 42.059 -0.003 0.000 1.204 117 L HN 0.758 nan 8.230 nan 0.000 0.424 118 G N 1.424 110.286 108.800 0.103 0.000 2.543 118 G HA2 0.650 4.609 3.960 -0.003 0.000 0.290 118 G HA3 0.650 4.609 3.960 -0.003 0.000 0.290 118 G C 0.052 175.006 174.900 0.090 0.000 1.310 118 G CA -0.034 45.127 45.100 0.102 0.000 1.025 118 G HN 0.929 nan 8.290 nan 0.000 0.502 119 G N -0.613 108.240 108.800 0.087 0.000 2.719 119 G HA2 0.295 4.253 3.960 -0.003 0.000 0.686 119 G HA3 0.295 4.253 3.960 -0.003 0.000 0.686 119 G C -0.377 174.600 174.900 0.128 0.000 1.201 119 G CA 0.173 45.348 45.100 0.126 0.000 0.768 119 G HN 1.246 nan 8.290 nan 0.000 0.629 120 D N -0.657 119.850 120.400 0.179 0.000 2.398 120 D HA 0.294 4.933 4.640 -0.003 0.000 0.247 120 D C 1.223 177.649 176.300 0.211 0.000 1.227 120 D CA -0.043 54.063 54.000 0.177 0.000 0.980 120 D CB 0.384 41.297 40.800 0.189 0.000 1.106 120 D HN 0.632 nan 8.370 nan 0.000 0.493 121 H N -1.410 117.733 119.070 0.121 0.000 2.518 121 H HA -0.106 4.448 4.556 -0.003 0.000 0.289 121 H C 1.757 177.095 175.328 0.017 0.000 1.051 121 H CA 0.850 56.947 56.048 0.081 0.000 1.280 121 H CB 0.337 30.157 29.762 0.096 0.000 1.380 121 H HN 0.465 nan 8.280 nan 0.000 0.566 122 S N 0.067 115.891 115.700 0.207 0.000 2.469 122 S HA -0.132 4.336 4.470 -0.003 0.000 0.238 122 S C 2.212 176.802 174.600 -0.016 0.000 0.998 122 S CA 0.952 59.214 58.200 0.103 0.000 0.957 122 S CB -0.759 62.574 63.200 0.223 0.000 0.764 122 S HN 0.382 nan 8.310 nan 0.000 0.514 123 V N -0.441 119.476 119.914 0.004 0.000 2.759 123 V HA -0.011 4.108 4.120 -0.003 0.000 0.256 123 V C 2.176 178.199 176.094 -0.118 0.000 1.080 123 V CA 1.694 63.926 62.300 -0.114 0.000 1.101 123 V CB -1.434 30.365 31.823 -0.041 0.000 0.698 123 V HN 0.458 nan 8.190 nan 0.000 0.477 124 S N -0.063 115.621 115.700 -0.026 0.000 2.399 124 S HA -0.151 4.317 4.470 -0.003 0.000 0.231 124 S C 1.678 176.171 174.600 -0.178 0.000 1.022 124 S CA 1.926 60.094 58.200 -0.053 0.000 0.983 124 S CB -0.583 62.568 63.200 -0.082 0.000 0.803 124 S HN 0.865 nan 8.310 nan 0.000 0.480 125 Y N 3.955 124.051 120.300 -0.340 0.000 2.070 125 Y HA -0.034 4.514 4.550 -0.003 0.000 0.279 125 Y C -1.028 174.682 175.900 -0.317 0.000 1.134 125 Y CA 0.903 58.802 58.100 -0.335 0.000 1.113 125 Y CB -1.590 36.662 38.460 -0.347 0.000 0.981 125 Y HN 0.173 nan 8.280 nan 0.000 0.487 126 P HA -0.143 nan 4.420 nan 0.000 0.222 126 P C 1.794 178.819 177.300 -0.458 0.000 1.147 126 P CA 1.124 63.751 63.100 -0.788 0.000 0.790 126 P CB 0.028 31.326 31.700 -0.669 0.000 0.780 127 L N -0.476 120.525 121.223 -0.371 0.000 2.072 127 L HA -0.037 4.301 4.340 -0.003 0.000 0.205 127 L C 2.673 179.466 176.870 -0.129 0.000 1.079 127 L CA 1.481 56.122 54.840 -0.332 0.000 0.752 127 L CB -1.729 40.125 42.059 -0.342 0.000 0.906 127 L HN -0.102 nan 8.230 nan 0.000 0.436 128 L N -1.133 119.959 121.223 -0.218 0.000 2.201 128 L HA -0.178 4.160 4.340 -0.003 0.000 0.212 128 L C 2.521 179.401 176.870 0.017 0.000 1.105 128 L CA 0.718 55.439 54.840 -0.198 0.000 0.775 128 L CB -0.365 41.526 42.059 -0.280 0.000 0.913 128 L HN 0.236 nan 8.230 nan 0.000 0.440 129 R N -0.065 120.374 120.500 -0.102 0.000 2.241 129 R HA -0.101 4.238 4.340 -0.003 0.000 0.224 129 R C 1.974 178.257 176.300 -0.028 0.000 1.101 129 R CA 1.020 57.066 56.100 -0.091 0.000 0.995 129 R CB -0.291 29.862 30.300 -0.245 0.000 0.870 129 R HN 0.305 nan 8.270 nan 0.000 0.463 130 A N -0.216 122.613 122.820 0.015 0.000 2.238 130 A HA 0.038 4.356 4.320 -0.003 0.000 0.208 130 A C 0.581 178.047 177.584 -0.197 0.000 1.177 130 A CA 0.376 52.361 52.037 -0.088 0.000 0.804 130 A CB 0.027 18.942 19.000 -0.143 0.000 0.823 130 A HN 0.168 nan 8.150 nan 0.000 0.482 131 F N -1.288 118.648 119.950 -0.024 0.000 2.791 131 F HA 0.397 4.923 4.527 -0.003 0.000 0.308 131 F C 1.830 177.631 175.800 0.002 0.000 1.138 131 F CA -0.128 57.879 58.000 0.012 0.000 1.294 131 F CB 0.003 39.015 39.000 0.020 0.000 0.975 131 F HN 0.198 nan 8.300 nan 0.000 0.512 132 A N 0.182 123.065 122.820 0.105 0.000 2.070 132 A HA -0.189 4.129 4.320 -0.003 0.000 0.220 132 A C 1.839 179.459 177.584 0.060 0.000 1.159 132 A CA 1.963 54.043 52.037 0.072 0.000 0.656 132 A CB -0.525 18.496 19.000 0.034 0.000 0.800 132 A HN 0.407 nan 8.150 nan 0.000 0.453 133 D N -0.788 119.639 120.400 0.044 0.000 2.328 133 D HA 0.112 4.750 4.640 -0.003 0.000 0.221 133 D C -0.100 176.234 176.300 0.056 0.000 1.072 133 D CA -0.063 53.957 54.000 0.033 0.000 0.850 133 D CB -0.485 40.316 40.800 0.002 0.000 0.922 133 D HN 0.091 nan 8.370 nan 0.000 0.516 134 V N 3.355 123.330 119.914 0.100 0.000 2.353 134 V HA 0.245 4.364 4.120 -0.003 0.000 0.264 134 V C -1.968 174.187 176.094 0.101 0.000 1.049 134 V CA -1.520 60.853 62.300 0.122 0.000 0.896 134 V CB 0.861 32.812 31.823 0.213 0.000 1.025 134 V HN 0.116 nan 8.190 nan 0.000 0.475 135 P HA 0.043 nan 4.420 nan 0.000 0.268 135 P C -0.142 177.212 177.300 0.090 0.000 1.204 135 P CA 0.221 63.363 63.100 0.069 0.000 0.768 135 P CB 0.474 32.204 31.700 0.051 0.000 0.842 136 D N -0.355 120.102 120.400 0.094 0.000 2.697 136 D HA -0.193 4.446 4.640 -0.003 0.000 0.235 136 D C 0.299 176.728 176.300 0.215 0.000 1.167 136 D CA 0.654 54.734 54.000 0.134 0.000 0.656 136 D CB -0.865 40.023 40.800 0.148 0.000 1.025 136 D HN 0.315 nan 8.370 nan 0.000 0.419 137 L N 1.589 122.900 121.223 0.146 0.000 2.455 137 L HA 0.089 4.427 4.340 -0.003 0.000 0.272 137 L C 0.339 177.292 176.870 0.139 0.000 1.174 137 L CA 0.592 55.522 54.840 0.151 0.000 0.869 137 L CB 0.487 42.604 42.059 0.098 0.000 1.130 137 L HN 0.129 nan 8.230 nan 0.000 0.474 138 H N 3.801 122.874 119.070 0.006 0.000 2.569 138 H HA 0.559 5.113 4.556 -0.003 0.000 0.357 138 H C -1.117 174.192 175.328 -0.032 0.000 1.153 138 H CA -1.014 55.035 56.048 0.002 0.000 1.193 138 H CB 2.112 31.880 29.762 0.010 0.000 1.602 138 H HN 0.389 nan 8.280 nan 0.000 0.523 139 V N 3.511 123.439 119.914 0.023 0.000 2.487 139 V HA 0.154 4.272 4.120 -0.003 0.000 0.298 139 V C -0.223 175.851 176.094 -0.032 0.000 1.028 139 V CA -0.723 61.581 62.300 0.005 0.000 0.860 139 V CB 1.939 33.721 31.823 -0.068 0.000 0.991 139 V HN 0.430 nan 8.190 nan 0.000 0.427 140 V N 5.575 125.522 119.914 0.056 0.000 2.328 140 V HA 0.424 4.543 4.120 -0.003 0.000 0.278 140 V C -0.038 176.144 176.094 0.148 0.000 1.021 140 V CA -0.368 61.997 62.300 0.107 0.000 0.838 140 V CB 1.412 33.390 31.823 0.258 0.000 0.999 140 V HN 0.949 nan 8.190 nan 0.000 0.447 141 Q N 5.935 125.740 119.800 0.009 0.000 2.333 141 Q HA 0.589 4.927 4.340 -0.003 0.000 0.265 141 Q C -1.672 174.344 176.000 0.026 0.000 0.989 141 Q CA -0.701 55.119 55.803 0.029 0.000 0.842 141 Q CB 1.723 30.348 28.738 -0.188 0.000 1.262 141 Q HN 0.687 nan 8.270 nan 0.000 0.451 142 L N 3.820 125.072 121.223 0.049 0.000 2.275 142 L HA 0.574 4.912 4.340 -0.003 0.000 0.288 142 L C -0.487 176.398 176.870 0.026 0.000 1.046 142 L CA -0.363 54.451 54.840 -0.042 0.000 0.805 142 L CB 1.135 43.106 42.059 -0.147 0.000 1.193 142 L HN 0.746 nan 8.230 nan 0.000 0.426 143 D N 1.185 121.589 120.400 0.007 0.000 2.706 143 D HA 0.301 4.939 4.640 -0.003 0.000 0.227 143 D C -0.098 176.201 176.300 -0.001 0.000 1.233 143 D CA -0.322 53.728 54.000 0.084 0.000 0.768 143 D CB 2.157 43.088 40.800 0.219 0.000 1.490 143 D HN 0.444 nan 8.370 nan 0.000 0.458 144 A N 1.681 124.465 122.820 -0.060 0.000 2.132 144 A HA 0.151 4.469 4.320 -0.003 0.000 0.213 144 A C 0.236 177.537 177.584 -0.472 0.000 1.154 144 A CA 1.002 52.872 52.037 -0.278 0.000 0.753 144 A CB -0.207 18.556 19.000 -0.395 0.000 0.826 144 A HN 0.552 nan 8.150 nan 0.000 0.469 145 H N -2.779 116.335 119.070 0.074 0.000 2.679 145 H HA 0.463 5.017 4.556 -0.003 0.000 0.367 145 H C 0.515 175.919 175.328 0.127 0.000 1.162 145 H CA -0.801 55.271 56.048 0.040 0.000 1.181 145 H CB 1.544 31.312 29.762 0.010 0.000 1.693 145 H HN 0.025 nan 8.280 nan 0.000 0.538 146 L N 0.743 122.127 121.223 0.267 0.000 2.056 146 L HA -0.059 4.280 4.340 -0.003 0.000 0.207 146 L C 0.077 177.122 176.870 0.291 0.000 1.078 146 L CA 1.463 56.452 54.840 0.248 0.000 0.749 146 L CB -0.402 41.822 42.059 0.275 0.000 0.901 146 L HN 0.777 nan 8.230 nan 0.000 0.433 147 D N -1.159 119.403 120.400 0.270 0.000 2.689 147 D HA -0.297 4.341 4.640 -0.003 0.000 0.237 147 D C 0.037 176.536 176.300 0.332 0.000 1.148 147 D CA 0.901 55.040 54.000 0.232 0.000 0.656 147 D CB -1.572 39.333 40.800 0.174 0.000 1.050 147 D HN 0.385 nan 8.370 nan 0.000 0.426 148 F N 0.178 120.202 119.950 0.123 0.000 2.805 148 F HA 0.146 4.671 4.527 -0.003 0.000 0.317 148 F C 0.585 176.411 175.800 0.044 0.000 1.146 148 F CA -0.063 58.002 58.000 0.109 0.000 1.265 148 F CB 0.752 39.825 39.000 0.121 0.000 0.992 148 F HN -0.282 nan 8.300 nan 0.000 0.511 149 T N 0.596 115.156 114.554 0.009 0.000 2.918 149 T HA 0.009 4.357 4.350 -0.003 0.000 0.302 149 T C 0.891 175.492 174.700 -0.166 0.000 1.045 149 T CA 0.078 62.147 62.100 -0.052 0.000 1.114 149 T CB 1.261 70.113 68.868 -0.027 0.000 0.965 149 T HN 0.236 nan 8.240 nan 0.000 0.540 150 D N 1.562 121.868 120.400 -0.157 0.000 2.165 150 D HA 0.008 4.646 4.640 -0.003 0.000 0.213 150 D C 0.412 176.597 176.300 -0.192 0.000 0.983 150 D CA 1.041 54.922 54.000 -0.200 0.000 0.881 150 D CB 0.274 40.978 40.800 -0.161 0.000 1.028 150 D HN 0.505 nan 8.370 nan 0.000 0.457 151 T N 0.078 114.544 114.554 -0.146 0.000 2.863 151 T HA 0.572 4.920 4.350 -0.003 0.000 0.285 151 T C -0.522 174.118 174.700 -0.099 0.000 1.009 151 T CA -0.715 61.298 62.100 -0.144 0.000 0.989 151 T CB 2.517 71.302 68.868 -0.137 0.000 1.004 151 T HN -0.019 nan 8.240 nan 0.000 0.455 152 R N 1.916 122.362 120.500 -0.091 0.000 2.584 152 R HA 0.308 4.646 4.340 -0.003 0.000 0.276 152 R C -0.722 175.547 176.300 -0.052 0.000 1.046 152 R CA -0.547 55.516 56.100 -0.061 0.000 0.906 152 R CB 0.782 31.053 30.300 -0.050 0.000 1.215 152 R HN 0.870 nan 8.270 nan 0.000 0.449 153 N N 3.162 121.837 118.700 -0.042 0.000 2.707 153 N HA -0.226 4.512 4.740 -0.003 0.000 0.253 153 N C -1.027 174.462 175.510 -0.035 0.000 0.998 153 N CA 1.363 54.395 53.050 -0.031 0.000 0.751 153 N CB -0.675 37.802 38.487 -0.017 0.000 0.920 153 N HN 0.833 nan 8.380 nan 0.000 0.539 154 D N -2.554 117.815 120.400 -0.051 0.000 2.945 154 D HA -0.200 4.438 4.640 -0.003 0.000 0.225 154 D C -0.188 176.061 176.300 -0.084 0.000 1.158 154 D CA 1.852 55.815 54.000 -0.062 0.000 0.805 154 D CB -0.995 39.781 40.800 -0.040 0.000 1.098 154 D HN 0.564 nan 8.370 nan 0.000 0.426 155 T N -1.260 113.229 114.554 -0.110 0.000 2.900 155 T HA 0.315 4.663 4.350 -0.003 0.000 0.303 155 T C 0.421 174.955 174.700 -0.278 0.000 1.142 155 T CA -0.607 61.390 62.100 -0.173 0.000 1.007 155 T CB 1.821 70.655 68.868 -0.056 0.000 1.156 155 T HN -0.217 nan 8.240 nan 0.000 0.490 156 K N 1.774 121.833 120.400 -0.568 0.000 2.367 156 K HA 0.141 4.460 4.320 -0.003 0.000 0.194 156 K C 0.434 176.737 176.600 -0.496 0.000 1.027 156 K CA 0.261 56.132 56.287 -0.693 0.000 1.075 156 K CB 0.383 32.203 32.500 -1.133 0.000 0.845 156 K HN 0.706 nan 8.250 nan 0.000 0.529 157 W N 2.393 123.707 121.300 0.024 0.000 3.102 157 W HA 0.101 4.759 4.660 -0.003 0.000 0.401 157 W C 0.815 177.393 176.519 0.097 0.000 1.070 157 W CA -0.792 56.609 57.345 0.093 0.000 1.921 157 W CB 0.098 29.702 29.460 0.241 0.000 1.118 157 W HN -0.144 nan 8.180 nan 0.000 0.647 158 S N 1.395 117.213 115.700 0.196 0.000 2.606 158 S HA -0.064 4.405 4.470 -0.003 0.000 0.257 158 S C 1.405 176.085 174.600 0.134 0.000 1.327 158 S CA 0.058 58.350 58.200 0.153 0.000 0.984 158 S CB 0.588 63.827 63.200 0.065 0.000 0.941 158 S HN 0.346 nan 8.310 nan 0.000 0.576 159 N N 0.417 119.194 118.700 0.129 0.000 2.550 159 N HA -0.043 4.696 4.740 -0.003 0.000 0.186 159 N C 0.920 176.458 175.510 0.045 0.000 1.110 159 N CA 0.745 53.865 53.050 0.117 0.000 0.912 159 N CB -0.762 37.829 38.487 0.173 0.000 0.968 159 N HN 0.447 nan 8.380 nan 0.000 0.448 160 S N -0.693 115.020 115.700 0.023 0.000 2.593 160 S HA 0.153 4.621 4.470 -0.003 0.000 0.217 160 S C 0.765 175.350 174.600 -0.024 0.000 0.966 160 S CA -0.104 58.096 58.200 -0.001 0.000 0.914 160 S CB 0.075 63.263 63.200 -0.020 0.000 0.776 160 S HN 0.381 nan 8.310 nan 0.000 0.523 161 S N 1.270 116.933 115.700 -0.060 0.000 2.701 161 S HA 0.161 4.629 4.470 -0.003 0.000 0.242 161 S C -1.466 173.014 174.600 -0.199 0.000 1.025 161 S CA -0.512 57.612 58.200 -0.127 0.000 1.016 161 S CB 0.270 63.381 63.200 -0.149 0.000 0.977 161 S HN 0.398 nan 8.310 nan 0.000 0.546 162 P HA -0.128 nan 4.420 nan 0.000 0.215 162 P C 0.934 177.986 177.300 -0.412 0.000 1.157 162 P CA 1.355 64.230 63.100 -0.376 0.000 0.874 162 P CB -0.219 31.144 31.700 -0.561 0.000 0.790 163 F N -0.415 119.503 119.950 -0.053 0.000 2.325 163 F HA 0.005 4.530 4.527 -0.003 0.000 0.299 163 F C 2.868 178.649 175.800 -0.031 0.000 1.090 163 F CA 0.389 58.427 58.000 0.064 0.000 1.392 163 F CB -0.601 38.536 39.000 0.228 0.000 1.053 163 F HN -0.170 nan 8.300 nan 0.000 0.521 164 R N 0.892 121.237 120.500 -0.258 0.000 2.062 164 R HA -0.023 4.316 4.340 -0.003 0.000 0.229 164 R C 2.233 178.284 176.300 -0.416 0.000 1.128 164 R CA 1.235 56.884 56.100 -0.752 0.000 0.960 164 R CB -0.311 29.513 30.300 -0.793 0.000 0.855 164 R HN -0.092 nan 8.270 nan 0.000 0.432 165 R N 0.163 120.406 120.500 -0.429 0.000 2.096 165 R HA 0.022 4.360 4.340 -0.003 0.000 0.235 165 R C 2.069 178.096 176.300 -0.455 0.000 1.127 165 R CA 1.439 57.168 56.100 -0.619 0.000 0.968 165 R CB -0.899 28.702 30.300 -1.164 0.000 0.861 165 R HN 0.353 nan 8.270 nan 0.000 0.440 166 A N 0.355 123.075 122.820 -0.167 0.000 1.898 166 A HA -0.152 4.166 4.320 -0.003 0.000 0.216 166 A C 2.613 180.270 177.584 0.123 0.000 1.181 166 A CA 1.454 53.585 52.037 0.157 0.000 0.620 166 A CB -0.881 18.225 19.000 0.177 0.000 0.819 166 A HN 0.381 nan 8.150 nan 0.000 0.442 167 C N 0.425 119.798 119.300 0.122 0.000 2.425 167 C HA -0.103 4.356 4.460 -0.003 0.000 0.277 167 C C 2.620 177.659 174.990 0.081 0.000 1.280 167 C CA 1.200 60.312 59.018 0.156 0.000 1.744 167 C CB -1.268 26.654 27.740 0.303 0.000 1.989 167 C HN 0.826 nan 8.230 nan 0.000 0.491 168 E N 1.126 121.331 120.200 0.009 0.000 2.347 168 E HA 0.014 4.362 4.350 -0.003 0.000 0.196 168 E C 1.765 178.387 176.600 0.038 0.000 1.008 168 E CA 1.188 57.588 56.400 -0.000 0.000 0.852 168 E CB -0.160 29.504 29.700 -0.060 0.000 0.783 168 E HN 0.622 nan 8.360 nan 0.000 0.505 169 A N 1.088 123.954 122.820 0.077 0.000 2.197 169 A HA 0.273 4.591 4.320 -0.003 0.000 0.210 169 A C 0.945 178.588 177.584 0.099 0.000 1.180 169 A CA -0.117 51.992 52.037 0.119 0.000 0.846 169 A CB 0.307 19.453 19.000 0.243 0.000 0.884 169 A HN 0.148 nan 8.150 nan 0.000 0.487 170 L N 0.945 122.225 121.223 0.095 0.000 2.417 170 L HA 0.315 4.653 4.340 -0.003 0.000 0.259 170 L C -1.853 175.061 176.870 0.074 0.000 1.023 170 L CA -1.650 53.239 54.840 0.081 0.000 0.901 170 L CB 2.023 44.133 42.059 0.086 0.000 1.227 170 L HN 0.052 nan 8.230 nan 0.000 0.454 171 P HA -0.151 nan 4.420 nan 0.000 0.225 171 P C 0.687 178.020 177.300 0.055 0.000 1.148 171 P CA 1.112 64.244 63.100 0.055 0.000 0.779 171 P CB 0.117 31.843 31.700 0.043 0.000 0.780 172 N N 0.129 118.864 118.700 0.058 0.000 2.463 172 N HA -0.065 4.673 4.740 -0.003 0.000 0.181 172 N C 0.805 176.351 175.510 0.059 0.000 1.078 172 N CA 0.046 53.132 53.050 0.060 0.000 0.902 172 N CB -0.750 37.777 38.487 0.066 0.000 0.970 172 N HN 0.236 nan 8.380 nan 0.000 0.451 173 L N 2.752 124.011 121.223 0.060 0.000 2.404 173 L HA 0.098 4.436 4.340 -0.003 0.000 0.277 173 L C 1.306 178.198 176.870 0.037 0.000 1.184 173 L CA -0.385 54.481 54.840 0.044 0.000 1.013 173 L CB 0.571 42.669 42.059 0.065 0.000 1.318 173 L HN -0.009 nan 8.230 nan 0.000 0.435 174 V N 1.004 120.910 119.914 -0.014 0.000 3.129 174 V HA 0.120 4.239 4.120 -0.003 0.000 0.259 174 V C 0.668 176.749 176.094 -0.022 0.000 1.116 174 V CA 0.427 62.717 62.300 -0.017 0.000 1.127 174 V CB -0.648 31.157 31.823 -0.029 0.000 0.742 174 V HN 0.787 nan 8.190 nan 0.000 0.474 175 H N -0.766 118.098 119.070 -0.344 0.000 3.094 175 H HA 0.601 5.156 4.556 -0.003 0.000 0.346 175 H C -2.023 173.001 175.328 -0.506 0.000 1.238 175 H CA -0.750 55.063 56.048 -0.391 0.000 1.209 175 H CB 2.342 31.793 29.762 -0.519 0.000 1.911 175 H HN 0.233 nan 8.280 nan 0.000 0.540 176 I N 3.115 122.866 120.570 -1.364 0.000 2.533 176 I HA 0.183 4.351 4.170 -0.003 0.000 0.290 176 I C -0.411 175.173 176.117 -0.889 0.000 1.056 176 I CA -0.564 60.119 61.300 -1.029 0.000 1.057 176 I CB 2.366 39.654 38.000 -1.187 0.000 1.240 176 I HN 0.443 nan 8.210 nan 0.000 0.423 177 T N 3.648 117.963 114.554 -0.398 0.000 2.791 177 T HA 0.373 4.721 4.350 -0.003 0.000 0.288 177 T C -0.212 174.384 174.700 -0.173 0.000 0.999 177 T CA -0.398 61.596 62.100 -0.175 0.000 0.952 177 T CB 1.191 70.082 68.868 0.039 0.000 0.938 177 T HN 0.466 nan 8.240 nan 0.000 0.444 178 T N 3.264 117.717 114.554 -0.169 0.000 2.794 178 T HA 0.604 4.953 4.350 -0.003 0.000 0.280 178 T C -0.270 174.391 174.700 -0.065 0.000 0.987 178 T CA -0.571 61.453 62.100 -0.127 0.000 0.993 178 T CB 1.121 69.910 68.868 -0.132 0.000 0.939 178 T HN 0.328 nan 8.240 nan 0.000 0.449 179 V N 1.874 121.758 119.914 -0.051 0.000 2.588 179 V HA 0.788 4.906 4.120 -0.003 0.000 0.304 179 V C 0.934 176.988 176.094 -0.068 0.000 1.042 179 V CA -0.306 61.962 62.300 -0.053 0.000 0.877 179 V CB 1.289 33.076 31.823 -0.061 0.000 0.996 179 V HN 1.160 nan 8.190 nan 0.000 0.425 180 G N 3.700 112.465 108.800 -0.058 0.000 2.184 180 G HA2 -0.155 3.803 3.960 -0.003 0.000 0.206 180 G HA3 -0.155 3.803 3.960 -0.003 0.000 0.206 180 G C 0.013 174.895 174.900 -0.030 0.000 0.995 180 G CA -0.361 44.697 45.100 -0.070 0.000 0.651 180 G HN 0.585 nan 8.290 nan 0.000 0.511 181 L N 1.201 122.437 121.223 0.021 0.000 2.525 181 L HA 0.427 4.766 4.340 -0.003 0.000 0.278 181 L C 1.243 178.211 176.870 0.164 0.000 1.218 181 L CA 0.762 55.672 54.840 0.117 0.000 0.878 181 L CB 0.221 42.420 42.059 0.233 0.000 1.127 181 L HN 0.674 nan 8.230 nan 0.000 0.492 182 R N 1.899 122.514 120.500 0.192 0.000 2.764 182 R HA 0.811 5.149 4.340 -0.003 0.000 0.276 182 R C -0.629 175.730 176.300 0.098 0.000 1.021 182 R CA -0.514 55.706 56.100 0.199 0.000 0.870 182 R CB 1.530 31.863 30.300 0.056 0.000 1.293 182 R HN 0.729 nan 8.270 nan 0.000 0.469 183 G N -0.425 108.452 108.800 0.128 0.000 2.459 183 G HA2 -0.012 3.947 3.960 -0.003 0.000 0.685 183 G HA3 -0.012 3.947 3.960 -0.003 0.000 0.685 183 G C -0.113 174.879 174.900 0.154 0.000 1.303 183 G CA -0.367 44.759 45.100 0.043 0.000 0.907 183 G HN 0.459 nan 8.290 nan 0.000 0.632 184 L N -0.532 120.743 121.223 0.088 0.000 2.240 184 L HA 0.226 4.564 4.340 -0.003 0.000 0.211 184 L C 1.791 178.748 176.870 0.144 0.000 1.106 184 L CA 0.763 55.675 54.840 0.119 0.000 0.793 184 L CB -0.032 42.066 42.059 0.064 0.000 0.927 184 L HN 0.506 nan 8.230 nan 0.000 0.446 185 R N -0.004 120.516 120.500 0.035 0.000 2.445 185 R HA 0.493 4.831 4.340 -0.003 0.000 0.308 185 R C -1.745 174.466 176.300 -0.148 0.000 0.961 185 R CA -0.464 55.650 56.100 0.024 0.000 0.862 185 R CB 1.321 31.606 30.300 -0.025 0.000 1.144 185 R HN -0.202 nan 8.270 nan 0.000 0.447 186 F N 1.279 121.260 119.950 0.052 0.000 2.578 186 F HA 0.182 4.707 4.527 -0.003 0.000 0.311 186 F C -0.064 175.762 175.800 0.045 0.000 1.094 186 F CA -0.936 57.100 58.000 0.060 0.000 0.923 186 F CB 1.844 40.874 39.000 0.050 0.000 1.230 186 F HN 0.413 nan 8.300 nan 0.000 0.450 187 D N 5.229 125.748 120.400 0.199 0.000 2.344 187 D HA 0.138 4.776 4.640 -0.003 0.000 0.253 187 D C -1.485 174.903 176.300 0.146 0.000 1.255 187 D CA -2.091 51.986 54.000 0.128 0.000 0.894 187 D CB 1.290 42.148 40.800 0.096 0.000 1.067 187 D HN 0.160 nan 8.370 nan 0.000 0.492 188 P HA -0.166 nan 4.420 nan 0.000 0.217 188 P C 1.129 178.470 177.300 0.068 0.000 1.150 188 P CA 0.641 63.790 63.100 0.081 0.000 0.832 188 P CB 0.503 32.236 31.700 0.055 0.000 0.787 189 E N 0.630 120.866 120.200 0.059 0.000 2.077 189 E HA -0.144 4.205 4.350 -0.003 0.000 0.193 189 E C 1.990 178.643 176.600 0.088 0.000 0.989 189 E CA 1.436 57.865 56.400 0.050 0.000 0.800 189 E CB -0.498 29.216 29.700 0.024 0.000 0.746 189 E HN 0.118 nan 8.360 nan 0.000 0.452 190 A N 0.558 123.452 122.820 0.124 0.000 1.897 190 A HA -0.086 4.232 4.320 -0.003 0.000 0.215 190 A C 2.582 180.306 177.584 0.234 0.000 1.181 190 A CA 1.351 53.525 52.037 0.229 0.000 0.620 190 A CB -0.650 18.488 19.000 0.231 0.000 0.821 190 A HN 0.175 nan 8.150 nan 0.000 0.443 191 V N 0.021 120.027 119.914 0.154 0.000 2.295 191 V HA -0.270 3.849 4.120 -0.003 0.000 0.246 191 V C 3.067 179.179 176.094 0.030 0.000 1.049 191 V CA 2.022 64.371 62.300 0.082 0.000 1.024 191 V CB -1.237 30.620 31.823 0.057 0.000 0.648 191 V HN 0.609 nan 8.190 nan 0.000 0.447 192 A N -0.090 122.754 122.820 0.040 0.000 1.902 192 A HA -0.108 4.211 4.320 -0.003 0.000 0.217 192 A C 2.397 179.989 177.584 0.014 0.000 1.181 192 A CA 2.087 54.133 52.037 0.015 0.000 0.623 192 A CB -0.763 18.248 19.000 0.018 0.000 0.818 192 A HN 0.581 nan 8.150 nan 0.000 0.443 193 A N -0.372 122.494 122.820 0.077 0.000 1.969 193 A HA 0.240 4.558 4.320 -0.003 0.000 0.218 193 A C 2.437 180.040 177.584 0.032 0.000 1.169 193 A CA 1.835 53.946 52.037 0.124 0.000 0.635 193 A CB -0.807 18.344 19.000 0.252 0.000 0.810 193 A HN 0.954 nan 8.150 nan 0.000 0.445 194 A N 0.029 122.780 122.820 -0.114 0.000 1.873 194 A HA -0.109 4.209 4.320 -0.003 0.000 0.215 194 A C 2.239 179.576 177.584 -0.411 0.000 1.186 194 A CA 1.369 53.055 52.037 -0.585 0.000 0.616 194 A CB -0.418 18.291 19.000 -0.486 0.000 0.823 194 A HN 0.522 nan 8.150 nan 0.000 0.442 195 R N -0.443 119.940 120.500 -0.195 0.000 2.115 195 R HA -0.005 4.333 4.340 -0.003 0.000 0.230 195 R C 2.383 178.608 176.300 -0.125 0.000 1.111 195 R CA 0.991 57.013 56.100 -0.131 0.000 0.976 195 R CB -0.442 29.813 30.300 -0.076 0.000 0.870 195 R HN 0.496 nan 8.270 nan 0.000 0.445 196 A N 1.388 124.139 122.820 -0.115 0.000 1.978 196 A HA -0.168 4.150 4.320 -0.003 0.000 0.220 196 A C 1.835 179.349 177.584 -0.117 0.000 1.170 196 A CA 1.243 53.229 52.037 -0.085 0.000 0.636 196 A CB -0.262 18.708 19.000 -0.049 0.000 0.810 196 A HN 0.239 nan 8.150 nan 0.000 0.448 197 R N -1.627 118.731 120.500 -0.235 0.000 2.317 197 R HA 0.249 4.587 4.340 -0.003 0.000 0.208 197 R C 1.179 177.366 176.300 -0.189 0.000 0.914 197 R CA 0.490 56.423 56.100 -0.278 0.000 1.060 197 R CB 0.018 29.985 30.300 -0.555 0.000 1.015 197 R HN 0.661 nan 8.270 nan 0.000 0.498 198 G N 1.240 109.963 108.800 -0.128 0.000 2.143 198 G HA2 -0.254 3.705 3.960 -0.003 0.000 0.249 198 G HA3 -0.254 3.705 3.960 -0.003 0.000 0.249 198 G C -0.282 174.702 174.900 0.140 0.000 0.981 198 G CA -0.151 44.964 45.100 0.025 0.000 0.665 198 G HN 0.345 nan 8.290 nan 0.000 0.528 199 H N 0.844 119.807 119.070 -0.179 0.000 2.815 199 H HA 0.428 4.982 4.556 -0.003 0.000 0.350 199 H C 0.777 175.972 175.328 -0.221 0.000 1.080 199 H CA 0.793 56.599 56.048 -0.404 0.000 1.433 199 H CB 0.601 30.046 29.762 -0.529 0.000 1.432 199 H HN 0.129 nan 8.280 nan 0.000 0.592 200 T N 4.717 119.210 114.554 -0.102 0.000 2.744 200 T HA 0.395 4.743 4.350 -0.003 0.000 0.291 200 T C 0.893 175.553 174.700 -0.068 0.000 0.957 200 T CA -0.506 61.599 62.100 0.008 0.000 1.002 200 T CB 0.180 69.126 68.868 0.129 0.000 0.919 200 T HN 0.322 nan 8.240 nan 0.000 0.468 201 I N 4.514 125.052 120.570 -0.053 0.000 2.330 201 I HA 0.406 4.574 4.170 -0.003 0.000 0.289 201 I C -0.175 175.914 176.117 -0.046 0.000 1.001 201 I CA -0.584 60.680 61.300 -0.060 0.000 1.193 201 I CB 1.054 39.015 38.000 -0.065 0.000 1.345 201 I HN 0.484 nan 8.210 nan 0.000 0.461 202 I N 8.584 129.130 120.570 -0.040 0.000 2.428 202 I HA 0.319 4.487 4.170 -0.003 0.000 0.279 202 I C -2.374 173.724 176.117 -0.031 0.000 1.040 202 I CA -1.920 59.359 61.300 -0.034 0.000 1.171 202 I CB 1.130 39.113 38.000 -0.028 0.000 1.312 202 I HN 0.193 nan 8.210 nan 0.000 0.470 203 P HA 0.077 nan 4.420 nan 0.000 0.270 203 P C 0.753 178.041 177.300 -0.020 0.000 1.223 203 P CA -0.343 62.743 63.100 -0.023 0.000 0.785 203 P CB 0.685 32.357 31.700 -0.048 0.000 0.923 204 M N 1.866 121.461 119.600 -0.009 0.000 2.149 204 M HA -0.181 4.297 4.480 -0.003 0.000 0.261 204 M C 1.095 177.385 176.300 -0.016 0.000 1.064 204 M CA 1.880 57.168 55.300 -0.020 0.000 1.102 204 M CB -1.160 31.432 32.600 -0.014 0.000 1.369 204 M HN 0.243 nan 8.290 nan 0.000 0.408 205 D N 0.352 120.746 120.400 -0.010 0.000 2.133 205 D HA -0.196 4.442 4.640 -0.003 0.000 0.195 205 D C 1.503 177.794 176.300 -0.015 0.000 0.997 205 D CA 1.839 55.833 54.000 -0.011 0.000 0.840 205 D CB -0.486 40.307 40.800 -0.013 0.000 0.947 205 D HN 0.452 nan 8.370 nan 0.000 0.452 206 D N -0.038 120.350 120.400 -0.021 0.000 2.117 206 D HA -0.104 4.534 4.640 -0.003 0.000 0.197 206 D C 2.269 178.557 176.300 -0.020 0.000 0.987 206 D CA 0.392 54.379 54.000 -0.021 0.000 0.829 206 D CB -0.174 40.611 40.800 -0.025 0.000 0.961 206 D HN 0.062 nan 8.370 nan 0.000 0.460 207 V N 0.482 120.381 119.914 -0.024 0.000 2.307 207 V HA -0.227 3.891 4.120 -0.003 0.000 0.245 207 V C 2.373 178.457 176.094 -0.017 0.000 1.045 207 V CA 1.948 64.232 62.300 -0.026 0.000 1.024 207 V CB -0.794 31.005 31.823 -0.039 0.000 0.651 207 V HN 0.254 nan 8.190 nan 0.000 0.449 208 T N 0.393 114.939 114.554 -0.013 0.000 2.746 208 T HA -0.132 4.216 4.350 -0.003 0.000 0.267 208 T C 2.050 176.747 174.700 -0.004 0.000 1.039 208 T CA 1.616 63.713 62.100 -0.006 0.000 1.142 208 T CB -0.386 68.480 68.868 -0.002 0.000 0.866 208 T HN 0.563 nan 8.240 nan 0.000 0.444 209 A N 0.928 123.743 122.820 -0.007 0.000 1.873 209 A HA 0.045 4.364 4.320 -0.003 0.000 0.215 209 A C 1.211 178.791 177.584 -0.007 0.000 1.186 209 A CA 1.317 53.350 52.037 -0.006 0.000 0.616 209 A CB -0.085 18.910 19.000 -0.009 0.000 0.823 209 A HN 0.460 nan 8.150 nan 0.000 0.442 210 D N -1.297 119.097 120.400 -0.009 0.000 2.411 210 D HA 0.180 4.818 4.640 -0.003 0.000 0.239 210 D C 0.503 176.797 176.300 -0.011 0.000 1.307 210 D CA -0.487 53.508 54.000 -0.009 0.000 0.930 210 D CB 0.226 41.021 40.800 -0.009 0.000 1.395 210 D HN 0.006 nan 8.370 nan 0.000 0.536 211 L N 2.597 123.814 121.223 -0.010 0.000 2.083 211 L HA -0.032 4.306 4.340 -0.003 0.000 0.209 211 L C 1.726 178.589 176.870 -0.012 0.000 1.083 211 L CA 2.288 57.121 54.840 -0.013 0.000 0.752 211 L CB -0.949 41.103 42.059 -0.011 0.000 0.899 211 L HN 0.453 nan 8.230 nan 0.000 0.433 212 A N -0.008 122.807 122.820 -0.009 0.000 1.908 212 A HA -0.146 4.173 4.320 -0.003 0.000 0.218 212 A C 2.375 179.952 177.584 -0.010 0.000 1.181 212 A CA 1.662 53.693 52.037 -0.009 0.000 0.627 212 A CB -1.284 17.712 19.000 -0.007 0.000 0.818 212 A HN 0.513 nan 8.150 nan 0.000 0.445 213 G N -0.715 108.079 108.800 -0.011 0.000 2.422 213 G HA2 -0.079 3.879 3.960 -0.003 0.000 0.218 213 G HA3 -0.079 3.879 3.960 -0.003 0.000 0.218 213 G C 1.493 176.386 174.900 -0.011 0.000 1.146 213 G CA 1.176 46.270 45.100 -0.011 0.000 0.769 213 G HN 0.323 nan 8.290 nan 0.000 0.547 214 V N 1.173 121.079 119.914 -0.013 0.000 2.295 214 V HA -0.138 3.980 4.120 -0.003 0.000 0.246 214 V C 2.909 178.998 176.094 -0.009 0.000 1.049 214 V CA 1.464 63.756 62.300 -0.013 0.000 1.024 214 V CB -0.467 31.344 31.823 -0.020 0.000 0.648 214 V HN 0.357 nan 8.190 nan 0.000 0.447 215 L N 0.256 121.472 121.223 -0.011 0.000 2.127 215 L HA -0.165 4.174 4.340 -0.003 0.000 0.211 215 L C 2.682 179.547 176.870 -0.008 0.000 1.089 215 L CA 1.509 56.344 54.840 -0.009 0.000 0.757 215 L CB -0.872 41.180 42.059 -0.012 0.000 0.899 215 L HN 0.378 nan 8.230 nan 0.000 0.434 216 A N -0.496 122.318 122.820 -0.010 0.000 2.015 216 A HA -0.192 4.126 4.320 -0.003 0.000 0.219 216 A C 2.126 179.704 177.584 -0.011 0.000 1.163 216 A CA 1.186 53.216 52.037 -0.012 0.000 0.646 216 A CB -0.309 18.684 19.000 -0.012 0.000 0.806 216 A HN 0.498 nan 8.150 nan 0.000 0.448 217 Q N -0.552 119.245 119.800 -0.005 0.000 2.403 217 Q HA 0.248 4.586 4.340 -0.003 0.000 0.203 217 Q C -0.201 175.807 176.000 0.014 0.000 0.932 217 Q CA -0.257 55.547 55.803 0.002 0.000 0.945 217 Q CB -0.021 28.721 28.738 0.006 0.000 1.045 217 Q HN 0.593 nan 8.270 nan 0.000 0.511 218 L N 2.485 123.715 121.223 0.011 0.000 2.453 218 L HA 0.222 4.560 4.340 -0.003 0.000 0.261 218 L C -1.782 175.087 176.870 -0.001 0.000 1.179 218 L CA -1.931 52.923 54.840 0.024 0.000 0.813 218 L CB -0.125 41.951 42.059 0.029 0.000 1.110 218 L HN -0.013 nan 8.230 nan 0.000 0.466 219 P HA 0.147 nan 4.420 nan 0.000 0.272 219 P C -1.220 176.017 177.300 -0.105 0.000 1.223 219 P CA -0.208 62.842 63.100 -0.083 0.000 0.784 219 P CB 0.691 32.315 31.700 -0.127 0.000 0.923 220 R N 0.456 120.875 120.500 -0.134 0.000 2.532 220 R HA 0.495 4.833 4.340 -0.003 0.000 0.297 220 R C 0.393 176.615 176.300 -0.129 0.000 0.984 220 R CA -0.357 55.678 56.100 -0.108 0.000 0.884 220 R CB 1.573 31.828 30.300 -0.075 0.000 1.182 220 R HN 0.819 nan 8.270 nan 0.000 0.442 221 G N 2.300 111.032 108.800 -0.113 0.000 2.273 221 G HA2 -0.248 3.710 3.960 -0.003 0.000 0.280 221 G HA3 -0.248 3.710 3.960 -0.003 0.000 0.280 221 G C -0.126 174.689 174.900 -0.142 0.000 1.047 221 G CA 0.116 45.153 45.100 -0.104 0.000 0.869 221 G HN 0.403 nan 8.290 nan 0.000 0.502 222 Q N -0.570 119.108 119.800 -0.203 0.000 2.445 222 Q HA 0.379 4.717 4.340 -0.003 0.000 0.281 222 Q C -0.093 175.805 176.000 -0.170 0.000 1.101 222 Q CA -1.020 54.623 55.803 -0.266 0.000 0.833 222 Q CB 0.848 29.195 28.738 -0.652 0.000 1.416 222 Q HN 0.269 nan 8.270 nan 0.000 0.451 223 N N 0.614 119.259 118.700 -0.091 0.000 2.411 223 N HA 0.241 4.979 4.740 -0.003 0.000 0.259 223 N C -0.897 174.597 175.510 -0.027 0.000 1.103 223 N CA 0.067 53.102 53.050 -0.025 0.000 0.954 223 N CB 1.007 39.524 38.487 0.050 0.000 1.085 223 N HN 0.164 nan 8.380 nan 0.000 0.485 224 V N 3.339 123.186 119.914 -0.112 0.000 2.555 224 V HA 0.282 4.401 4.120 -0.003 0.000 0.302 224 V C -0.703 175.249 176.094 -0.237 0.000 1.038 224 V CA -0.891 61.297 62.300 -0.188 0.000 0.887 224 V CB 1.526 33.116 31.823 -0.387 0.000 0.991 224 V HN 0.507 nan 8.190 nan 0.000 0.434 225 Y N 4.638 124.763 120.300 -0.292 0.000 2.335 225 Y HA 0.634 5.182 4.550 -0.003 0.000 0.338 225 Y C -0.807 174.991 175.900 -0.170 0.000 0.977 225 Y CA -0.834 57.106 58.100 -0.267 0.000 1.114 225 Y CB 1.246 39.522 38.460 -0.307 0.000 1.182 225 Y HN 0.546 nan 8.280 nan 0.000 0.463 226 F N 4.156 123.926 119.950 -0.300 0.000 2.404 226 F HA 0.376 4.901 4.527 -0.003 0.000 0.345 226 F C 0.375 176.068 175.800 -0.178 0.000 1.110 226 F CA -0.502 57.404 58.000 -0.157 0.000 1.130 226 F CB 1.522 40.439 39.000 -0.138 0.000 1.129 226 F HN 0.434 nan 8.300 nan 0.000 0.500 227 S N 3.718 119.611 115.700 0.322 0.000 2.707 227 S HA 0.591 5.060 4.470 -0.003 0.000 0.312 227 S C -1.155 173.602 174.600 0.261 0.000 1.116 227 S CA -0.590 57.837 58.200 0.379 0.000 1.078 227 S CB 0.816 64.463 63.200 0.746 0.000 0.997 227 S HN 0.349 nan 8.310 nan 0.000 0.477 228 V N 5.295 125.301 119.914 0.154 0.000 2.334 228 V HA 0.397 4.515 4.120 -0.003 0.000 0.281 228 V C -0.165 175.972 176.094 0.072 0.000 1.016 228 V CA -0.877 61.488 62.300 0.108 0.000 0.832 228 V CB 1.373 33.254 31.823 0.096 0.000 0.999 228 V HN 0.840 nan 8.190 nan 0.000 0.439 229 D N 3.794 124.233 120.400 0.064 0.000 2.280 229 D HA 0.155 4.794 4.640 -0.003 0.000 0.243 229 D C 1.183 177.571 176.300 0.147 0.000 1.129 229 D CA -0.307 53.704 54.000 0.017 0.000 0.848 229 D CB 2.240 43.089 40.800 0.082 0.000 1.107 229 D HN 0.406 nan 8.370 nan 0.000 0.471 230 V N 2.048 122.066 119.914 0.174 0.000 2.828 230 V HA -0.203 3.916 4.120 -0.003 0.000 0.260 230 V C 1.355 177.636 176.094 0.312 0.000 1.101 230 V CA 1.897 64.373 62.300 0.293 0.000 1.123 230 V CB -0.694 31.229 31.823 0.167 0.000 0.704 230 V HN 0.552 nan 8.190 nan 0.000 0.493 231 D N 1.219 121.741 120.400 0.203 0.000 2.363 231 D HA 0.061 4.699 4.640 -0.003 0.000 0.226 231 D C 1.945 178.307 176.300 0.103 0.000 1.020 231 D CA 1.005 55.109 54.000 0.173 0.000 0.892 231 D CB -0.442 40.470 40.800 0.186 0.000 0.900 231 D HN 0.460 nan 8.370 nan 0.000 0.531 232 G N -0.752 108.082 108.800 0.056 0.000 2.448 232 G HA2 -0.027 3.931 3.960 -0.003 0.000 0.218 232 G HA3 -0.027 3.931 3.960 -0.003 0.000 0.218 232 G C 0.314 175.087 174.900 -0.212 0.000 1.135 232 G CA -0.096 44.929 45.100 -0.125 0.000 0.784 232 G HN 0.204 nan 8.290 nan 0.000 0.543 233 F N 0.708 120.669 119.950 0.018 0.000 2.380 233 F HA 0.262 4.787 4.527 -0.003 0.000 0.325 233 F C 0.829 176.648 175.800 0.031 0.000 1.136 233 F CA -1.229 56.783 58.000 0.021 0.000 1.171 233 F CB 0.661 39.681 39.000 0.033 0.000 1.230 233 F HN -0.124 nan 8.300 nan 0.000 0.554 234 D N 2.667 123.202 120.400 0.225 0.000 2.455 234 D HA 0.005 4.643 4.640 -0.003 0.000 0.241 234 D C -1.755 174.631 176.300 0.145 0.000 1.138 234 D CA -1.039 53.046 54.000 0.142 0.000 0.877 234 D CB 1.484 42.355 40.800 0.118 0.000 1.187 234 D HN 0.185 nan 8.370 nan 0.000 0.451 235 P HA -0.080 nan 4.420 nan 0.000 0.222 235 P C 0.742 178.090 177.300 0.080 0.000 1.147 235 P CA 0.955 64.114 63.100 0.098 0.000 0.790 235 P CB 0.195 31.947 31.700 0.087 0.000 0.780 236 A N -0.827 122.038 122.820 0.076 0.000 1.969 236 A HA -0.099 4.219 4.320 -0.003 0.000 0.218 236 A C 2.194 179.812 177.584 0.058 0.000 1.169 236 A CA 1.531 53.604 52.037 0.059 0.000 0.635 236 A CB -1.407 17.626 19.000 0.055 0.000 0.810 236 A HN 0.049 nan 8.150 nan 0.000 0.445 237 V N -0.188 119.774 119.914 0.079 0.000 2.331 237 V HA 0.031 4.149 4.120 -0.003 0.000 0.242 237 V C 0.695 176.815 176.094 0.043 0.000 1.034 237 V CA 0.943 63.284 62.300 0.068 0.000 1.027 237 V CB -0.262 31.631 31.823 0.118 0.000 0.667 237 V HN 0.428 nan 8.190 nan 0.000 0.457 238 I N 2.272 122.884 120.570 0.069 0.000 2.621 238 I HA 0.257 4.425 4.170 -0.003 0.000 0.276 238 I C -1.789 174.373 176.117 0.074 0.000 1.118 238 I CA -2.045 59.285 61.300 0.049 0.000 1.159 238 I CB 0.836 38.859 38.000 0.039 0.000 1.357 238 I HN 0.203 nan 8.210 nan 0.000 0.513 239 P HA -0.028 nan 4.420 nan 0.000 0.229 239 P C 0.927 178.262 177.300 0.058 0.000 1.160 239 P CA 0.580 63.716 63.100 0.060 0.000 0.777 239 P CB 0.528 32.255 31.700 0.045 0.000 0.814 240 G N -0.024 108.807 108.800 0.052 0.000 2.916 240 G HA2 0.303 4.261 3.960 -0.003 0.000 0.280 240 G HA3 0.303 4.261 3.960 -0.003 0.000 0.280 240 G C -0.474 174.465 174.900 0.065 0.000 0.758 240 G CA 0.240 45.370 45.100 0.050 0.000 1.993 240 G HN 0.226 nan 8.290 nan 0.000 0.564 241 T N -0.095 114.500 114.554 0.069 0.000 2.886 241 T HA 0.348 4.697 4.350 -0.003 0.000 0.330 241 T C 1.311 176.058 174.700 0.078 0.000 1.488 241 T CA 0.266 62.417 62.100 0.085 0.000 1.054 241 T CB 1.420 70.359 68.868 0.117 0.000 1.348 241 T HN 0.209 nan 8.240 nan 0.000 0.489 242 S N 1.541 117.291 115.700 0.083 0.000 2.351 242 S HA -0.002 4.466 4.470 -0.003 0.000 0.220 242 S C 0.769 175.500 174.600 0.219 0.000 1.035 242 S CA 1.721 59.967 58.200 0.077 0.000 1.031 242 S CB -0.210 63.053 63.200 0.106 0.000 0.928 242 S HN 0.672 nan 8.310 nan 0.000 0.433 243 S N 3.219 119.076 115.700 0.262 0.000 2.150 243 S HA 0.411 4.880 4.470 -0.003 0.000 0.171 243 S C -2.660 172.096 174.600 0.260 0.000 1.620 243 S CA -1.086 57.299 58.200 0.309 0.000 1.190 243 S CB 1.542 64.885 63.200 0.237 0.000 1.102 243 S HN 0.523 nan 8.310 nan 0.000 0.464 244 P HA 0.343 nan 4.420 nan 0.000 0.271 244 P C -0.566 176.814 177.300 0.134 0.000 1.218 244 P CA -0.124 63.072 63.100 0.159 0.000 0.780 244 P CB 0.766 32.545 31.700 0.133 0.000 0.901 245 E N 3.342 123.596 120.200 0.090 0.000 2.224 245 E HA 0.395 4.743 4.350 -0.003 0.000 0.265 245 E C -2.374 174.251 176.600 0.043 0.000 0.878 245 E CA -2.822 53.607 56.400 0.049 0.000 0.759 245 E CB 1.261 30.942 29.700 -0.031 0.000 1.164 245 E HN 0.315 nan 8.360 nan 0.000 0.414 246 P HA 0.057 nan 4.420 nan 0.000 0.271 246 P C -0.806 176.516 177.300 0.035 0.000 1.233 246 P CA 0.100 63.226 63.100 0.044 0.000 0.789 246 P CB 0.416 32.142 31.700 0.043 0.000 0.951 247 D N -0.996 119.426 120.400 0.038 0.000 2.828 247 D HA -0.118 4.520 4.640 -0.003 0.000 0.241 247 D C 0.732 177.044 176.300 0.021 0.000 1.142 247 D CA 1.273 55.291 54.000 0.031 0.000 0.755 247 D CB -1.523 39.292 40.800 0.026 0.000 1.014 247 D HN 0.639 nan 8.370 nan 0.000 0.420 248 G N -0.601 108.216 108.800 0.029 0.000 2.828 248 G HA2 0.676 4.634 3.960 -0.003 0.000 0.244 248 G HA3 0.676 4.634 3.960 -0.003 0.000 0.244 248 G C 0.323 175.224 174.900 0.002 0.000 1.365 248 G CA -0.930 44.173 45.100 0.005 0.000 1.041 248 G HN 0.196 nan 8.290 nan 0.000 0.560 249 L N 0.927 122.113 121.223 -0.063 0.000 2.426 249 L HA 0.289 4.628 4.340 -0.003 0.000 0.271 249 L C 1.383 178.330 176.870 0.127 0.000 1.169 249 L CA -0.523 54.271 54.840 -0.077 0.000 0.836 249 L CB 0.851 42.684 42.059 -0.376 0.000 1.112 249 L HN 0.681 nan 8.230 nan 0.000 0.465 250 T N -1.641 112.998 114.554 0.142 0.000 2.816 250 T HA 0.076 4.424 4.350 -0.003 0.000 0.282 250 T C 0.865 175.788 174.700 0.372 0.000 0.993 250 T CA -0.332 61.904 62.100 0.226 0.000 0.994 250 T CB 0.661 69.618 68.868 0.148 0.000 1.025 250 T HN 0.535 nan 8.240 nan 0.000 0.529 251 Y N 1.504 121.944 120.300 0.234 0.000 2.128 251 Y HA -0.060 4.489 4.550 -0.003 0.000 0.284 251 Y C 2.689 178.706 175.900 0.195 0.000 1.154 251 Y CA 2.132 60.350 58.100 0.197 0.000 1.149 251 Y CB -0.953 37.499 38.460 -0.014 0.000 0.976 251 Y HN 0.815 nan 8.280 nan 0.000 0.505 252 A N 0.225 123.228 122.820 0.305 0.000 1.908 252 A HA -0.282 4.036 4.320 -0.003 0.000 0.218 252 A C 2.094 179.715 177.584 0.062 0.000 1.181 252 A CA 2.101 54.245 52.037 0.179 0.000 0.627 252 A CB -0.789 18.302 19.000 0.151 0.000 0.818 252 A HN 0.700 nan 8.150 nan 0.000 0.445 253 Q N -0.964 118.871 119.800 0.058 0.000 2.046 253 Q HA -0.087 4.252 4.340 -0.003 0.000 0.200 253 Q C 2.297 178.259 176.000 -0.063 0.000 0.975 253 Q CA 1.216 57.017 55.803 -0.004 0.000 0.836 253 Q CB -0.497 28.233 28.738 -0.013 0.000 0.896 253 Q HN 0.674 nan 8.270 nan 0.000 0.428 254 G N 0.811 109.565 108.800 -0.078 0.000 2.440 254 G HA2 -0.299 3.659 3.960 -0.003 0.000 0.218 254 G HA3 -0.299 3.659 3.960 -0.003 0.000 0.218 254 G C 1.378 176.196 174.900 -0.137 0.000 1.154 254 G CA 1.065 46.055 45.100 -0.184 0.000 0.767 254 G HN 0.178 nan 8.290 nan 0.000 0.552 255 M N 0.609 120.112 119.600 -0.161 0.000 2.132 255 M HA 0.138 4.616 4.480 -0.003 0.000 0.263 255 M C 2.381 178.614 176.300 -0.111 0.000 1.065 255 M CA 1.413 56.594 55.300 -0.198 0.000 1.122 255 M CB -0.343 32.108 32.600 -0.248 0.000 1.365 255 M HN 0.128 nan 8.290 nan 0.000 0.411 256 K N -0.333 120.028 120.400 -0.066 0.000 2.103 256 K HA -0.149 4.169 4.320 -0.003 0.000 0.207 256 K C 1.908 178.477 176.600 -0.052 0.000 1.048 256 K CA 1.735 57.997 56.287 -0.040 0.000 0.930 256 K CB -0.445 32.043 32.500 -0.021 0.000 0.716 256 K HN 0.399 nan 8.250 nan 0.000 0.444 257 I N 0.977 121.503 120.570 -0.073 0.000 2.202 257 I HA -0.292 3.876 4.170 -0.003 0.000 0.242 257 I C 2.184 178.258 176.117 -0.072 0.000 1.091 257 I CA 1.192 62.454 61.300 -0.063 0.000 1.368 257 I CB -0.232 37.717 38.000 -0.084 0.000 1.058 257 I HN 0.104 nan 8.210 nan 0.000 0.410 258 L N 0.436 121.552 121.223 -0.177 0.000 2.046 258 L HA -0.192 4.146 4.340 -0.003 0.000 0.208 258 L C 2.875 179.658 176.870 -0.144 0.000 1.077 258 L CA 1.335 55.964 54.840 -0.352 0.000 0.747 258 L CB -0.791 40.958 42.059 -0.517 0.000 0.896 258 L HN 0.240 nan 8.230 nan 0.000 0.432 259 A N 0.155 122.924 122.820 -0.084 0.000 1.908 259 A HA -0.218 4.100 4.320 -0.003 0.000 0.218 259 A C 2.542 180.129 177.584 0.005 0.000 1.181 259 A CA 1.940 53.969 52.037 -0.014 0.000 0.627 259 A CB -0.769 18.225 19.000 -0.010 0.000 0.818 259 A HN 0.415 nan 8.150 nan 0.000 0.445 260 A N -0.186 122.632 122.820 -0.003 0.000 1.858 260 A HA 0.140 4.458 4.320 -0.003 0.000 0.216 260 A C 2.545 180.150 177.584 0.034 0.000 1.190 260 A CA 2.299 54.333 52.037 -0.005 0.000 0.617 260 A CB -1.136 17.860 19.000 -0.006 0.000 0.827 260 A HN 1.126 nan 8.150 nan 0.000 0.443 261 A N -0.265 122.625 122.820 0.117 0.000 1.902 261 A HA 0.165 4.484 4.320 -0.003 0.000 0.217 261 A C 2.465 180.166 177.584 0.196 0.000 1.181 261 A CA 2.072 54.223 52.037 0.190 0.000 0.623 261 A CB -0.964 18.282 19.000 0.410 0.000 0.818 261 A HN 1.112 nan 8.150 nan 0.000 0.443 262 A N -0.475 122.523 122.820 0.297 0.000 2.015 262 A HA 0.247 4.566 4.320 -0.003 0.000 0.219 262 A C 2.322 179.959 177.584 0.087 0.000 1.163 262 A CA 1.745 53.920 52.037 0.230 0.000 0.646 262 A CB -0.659 18.492 19.000 0.253 0.000 0.806 262 A HN 0.996 nan 8.150 nan 0.000 0.448 263 A N -0.397 122.432 122.820 0.015 0.000 2.072 263 A HA 0.010 4.329 4.320 -0.003 0.000 0.216 263 A C 1.339 178.883 177.584 -0.068 0.000 1.156 263 A CA 1.043 53.020 52.037 -0.100 0.000 0.701 263 A CB -0.130 18.688 19.000 -0.304 0.000 0.816 263 A HN 0.496 nan 8.150 nan 0.000 0.458 264 N N 0.370 119.044 118.700 -0.043 0.000 2.235 264 N HA 0.145 4.883 4.740 -0.003 0.000 0.231 264 N C -0.826 174.649 175.510 -0.057 0.000 1.177 264 N CA 0.006 53.027 53.050 -0.048 0.000 0.874 264 N CB 0.426 38.882 38.487 -0.051 0.000 1.097 264 N HN 0.417 nan 8.380 nan 0.000 0.518 265 N N -0.344 118.322 118.700 -0.058 0.000 2.732 265 N HA 0.229 4.967 4.740 -0.003 0.000 0.259 265 N C -1.075 174.382 175.510 -0.089 0.000 1.402 265 N CA -0.283 52.712 53.050 -0.093 0.000 0.829 265 N CB 1.558 39.960 38.487 -0.140 0.000 1.495 265 N HN -0.261 nan 8.380 nan 0.000 0.511 266 T N 0.953 115.448 114.554 -0.098 0.000 2.727 266 T HA 0.266 4.614 4.350 -0.003 0.000 0.298 266 T C 0.186 174.819 174.700 -0.112 0.000 0.942 266 T CA -0.344 61.706 62.100 -0.085 0.000 0.997 266 T CB 0.340 69.176 68.868 -0.054 0.000 0.917 266 T HN 0.117 nan 8.240 nan 0.000 0.487 267 V N 5.710 125.550 119.914 -0.124 0.000 2.389 267 V HA 0.090 4.208 4.120 -0.003 0.000 0.264 267 V C 1.478 177.538 176.094 -0.057 0.000 1.049 267 V CA -0.212 61.995 62.300 -0.155 0.000 0.932 267 V CB 0.803 32.563 31.823 -0.104 0.000 1.011 267 V HN 0.875 nan 8.190 nan 0.000 0.475 268 V N 2.178 122.096 119.914 0.006 0.000 3.506 268 V HA 0.675 4.794 4.120 -0.003 0.000 0.263 268 V C 0.810 177.097 176.094 0.323 0.000 1.203 268 V CA 0.949 63.371 62.300 0.203 0.000 1.133 268 V CB -0.349 31.689 31.823 0.358 0.000 0.802 268 V HN 1.000 nan 8.190 nan 0.000 0.459 269 G N -0.560 108.285 108.800 0.075 0.000 2.316 269 G HA2 0.511 4.469 3.960 -0.003 0.000 0.296 269 G HA3 0.511 4.469 3.960 -0.003 0.000 0.296 269 G C -2.100 172.588 174.900 -0.353 0.000 1.399 269 G CA -0.151 44.939 45.100 -0.016 0.000 0.833 269 G HN 0.639 nan 8.290 nan 0.000 0.565 270 L N 0.470 121.475 121.223 -0.363 0.000 2.513 270 L HA 0.727 5.065 4.340 -0.003 0.000 0.261 270 L C -1.758 175.009 176.870 -0.173 0.000 0.945 270 L CA -0.834 53.821 54.840 -0.308 0.000 0.848 270 L CB 2.407 44.453 42.059 -0.022 0.000 1.334 270 L HN 0.907 nan 8.230 nan 0.000 0.407 271 D N 4.147 124.506 120.400 -0.068 0.000 2.433 271 D HA 0.476 5.114 4.640 -0.003 0.000 0.236 271 D C -1.440 174.920 176.300 0.100 0.000 1.026 271 D CA -0.533 53.563 54.000 0.160 0.000 0.884 271 D CB 2.296 43.312 40.800 0.359 0.000 1.384 271 D HN 0.426 nan 8.370 nan 0.000 0.477 272 L N 2.489 123.766 121.223 0.091 0.000 2.372 272 L HA 0.598 4.936 4.340 -0.003 0.000 0.273 272 L C -1.063 175.841 176.870 0.056 0.000 0.989 272 L CA -0.739 54.139 54.840 0.064 0.000 0.841 272 L CB 0.690 42.781 42.059 0.054 0.000 1.225 272 L HN 0.641 nan 8.230 nan 0.000 0.414 273 V N 2.203 122.123 119.914 0.010 0.000 3.126 273 V HA 0.727 4.846 4.120 -0.003 0.000 0.314 273 V C 0.282 176.374 176.094 -0.003 0.000 1.138 273 V CA -0.530 61.760 62.300 -0.016 0.000 1.034 273 V CB 1.980 33.730 31.823 -0.122 0.000 1.075 273 V HN 0.762 nan 8.190 nan 0.000 0.442 274 E N -0.567 119.652 120.200 0.032 0.000 3.496 274 E HA -0.192 4.157 4.350 -0.003 0.000 0.300 274 E C -0.068 176.578 176.600 0.078 0.000 0.877 274 E CA 0.997 57.437 56.400 0.066 0.000 1.050 274 E CB -1.023 28.724 29.700 0.079 0.000 1.532 274 E HN 0.756 nan 8.360 nan 0.000 0.447 275 L N 0.669 121.936 121.223 0.074 0.000 2.410 275 L HA 0.308 4.647 4.340 -0.003 0.000 0.273 275 L C 0.218 177.136 176.870 0.080 0.000 1.152 275 L CA 0.583 55.470 54.840 0.078 0.000 0.855 275 L CB 0.580 42.685 42.059 0.077 0.000 1.129 275 L HN 0.124 nan 8.230 nan 0.000 0.463 276 A N 6.763 129.629 122.820 0.078 0.000 2.709 276 A HA 0.498 4.816 4.320 -0.003 0.000 0.332 276 A C -1.987 175.649 177.584 0.086 0.000 1.241 276 A CA -1.247 50.841 52.037 0.084 0.000 0.782 276 A CB 0.659 19.693 19.000 0.057 0.000 1.109 276 A HN 0.612 nan 8.150 nan 0.000 0.472 277 P HA -0.217 nan 4.420 nan 0.000 0.216 277 P C 1.374 178.704 177.300 0.051 0.000 1.150 277 P CA 1.652 64.798 63.100 0.077 0.000 0.843 277 P CB 0.066 31.821 31.700 0.091 0.000 0.787 278 N N 0.002 118.747 118.700 0.075 0.000 2.453 278 N HA -0.120 4.618 4.740 -0.003 0.000 0.183 278 N C 1.269 176.791 175.510 0.021 0.000 1.041 278 N CA 1.066 54.138 53.050 0.036 0.000 0.900 278 N CB -1.104 37.433 38.487 0.082 0.000 0.961 278 N HN 0.264 nan 8.380 nan 0.000 0.443 279 L N -0.563 120.676 121.223 0.027 0.000 2.607 279 L HA 0.205 4.543 4.340 -0.003 0.000 0.228 279 L C -0.070 176.808 176.870 0.014 0.000 1.123 279 L CA 0.066 54.912 54.840 0.010 0.000 0.890 279 L CB -0.026 42.036 42.059 0.004 0.000 1.103 279 L HN -0.026 nan 8.230 nan 0.000 0.468 280 D N 0.555 120.964 120.400 0.016 0.000 2.363 280 D HA 0.173 4.811 4.640 -0.003 0.000 0.258 280 D C -1.698 174.605 176.300 0.004 0.000 1.259 280 D CA -1.774 52.234 54.000 0.013 0.000 0.921 280 D CB 1.434 42.245 40.800 0.019 0.000 1.201 280 D HN -0.149 nan 8.370 nan 0.000 0.524 281 P HA -0.093 nan 4.420 nan 0.000 0.234 281 P C 1.075 178.370 177.300 -0.009 0.000 1.167 281 P CA 0.774 63.869 63.100 -0.009 0.000 0.763 281 P CB 0.019 31.712 31.700 -0.011 0.000 0.835 282 T N -4.980 109.571 114.554 -0.005 0.000 3.088 282 T HA 0.221 4.569 4.350 -0.003 0.000 0.259 282 T C 1.712 176.407 174.700 -0.008 0.000 1.122 282 T CA 0.850 62.946 62.100 -0.007 0.000 1.095 282 T CB -1.046 67.818 68.868 -0.005 0.000 0.930 282 T HN 0.208 nan 8.240 nan 0.000 0.508 283 G N 2.660 111.457 108.800 -0.005 0.000 2.189 283 G HA2 -0.426 3.533 3.960 -0.003 0.000 0.267 283 G HA3 -0.426 3.533 3.960 -0.003 0.000 0.267 283 G C 1.056 175.952 174.900 -0.007 0.000 0.975 283 G CA 0.768 45.866 45.100 -0.003 0.000 0.644 283 G HN 0.838 nan 8.290 nan 0.000 0.537 284 R N 0.195 120.688 120.500 -0.011 0.000 2.148 284 R HA 0.149 4.487 4.340 -0.003 0.000 0.227 284 R C 2.298 178.583 176.300 -0.024 0.000 1.103 284 R CA 1.785 57.871 56.100 -0.023 0.000 0.983 284 R CB -0.554 29.730 30.300 -0.027 0.000 0.874 284 R HN 0.288 nan 8.270 nan 0.000 0.451 285 S N 1.796 117.491 115.700 -0.008 0.000 2.353 285 S HA -0.163 4.305 4.470 -0.003 0.000 0.222 285 S C 1.785 176.384 174.600 -0.001 0.000 1.035 285 S CA 1.715 59.912 58.200 -0.005 0.000 1.025 285 S CB -0.181 63.029 63.200 0.017 0.000 0.902 285 S HN 0.625 nan 8.310 nan 0.000 0.440 286 E N 1.493 121.703 120.200 0.016 0.000 2.152 286 E HA -0.047 4.301 4.350 -0.003 0.000 0.192 286 E C 2.043 178.657 176.600 0.023 0.000 0.983 286 E CA 0.633 57.053 56.400 0.033 0.000 0.818 286 E CB -0.615 29.113 29.700 0.048 0.000 0.758 286 E HN 0.440 nan 8.360 nan 0.000 0.467 287 L N 0.081 121.303 121.223 -0.002 0.000 2.027 287 L HA -0.164 4.174 4.340 -0.003 0.000 0.206 287 L C 2.571 179.419 176.870 -0.036 0.000 1.074 287 L CA 0.731 55.559 54.840 -0.019 0.000 0.745 287 L CB -0.355 41.684 42.059 -0.034 0.000 0.898 287 L HN 0.094 nan 8.230 nan 0.000 0.433 288 L N -1.211 119.978 121.223 -0.056 0.000 2.093 288 L HA -0.154 4.185 4.340 -0.003 0.000 0.208 288 L C 2.444 179.335 176.870 0.034 0.000 1.085 288 L CA 1.567 56.361 54.840 -0.077 0.000 0.755 288 L CB -0.541 41.452 42.059 -0.109 0.000 0.904 288 L HN 0.223 nan 8.230 nan 0.000 0.435 289 M N -1.400 118.202 119.600 0.003 0.000 2.254 289 M HA -0.021 4.458 4.480 -0.003 0.000 0.265 289 M C 2.404 178.758 176.300 0.091 0.000 1.066 289 M CA 1.450 56.760 55.300 0.016 0.000 1.123 289 M CB -1.316 31.285 32.600 0.002 0.000 1.388 289 M HN 0.275 nan 8.290 nan 0.000 0.425 290 A N 0.079 122.960 122.820 0.101 0.000 1.930 290 A HA -0.167 4.151 4.320 -0.003 0.000 0.217 290 A C 2.373 180.027 177.584 0.117 0.000 1.175 290 A CA 1.616 53.749 52.037 0.159 0.000 0.627 290 A CB -0.668 18.393 19.000 0.101 0.000 0.815 290 A HN 0.471 nan 8.150 nan 0.000 0.443 291 R N -0.697 119.840 120.500 0.062 0.000 2.075 291 R HA -0.108 4.231 4.340 -0.003 0.000 0.232 291 R C 2.036 178.407 176.300 0.118 0.000 1.126 291 R CA 1.573 57.694 56.100 0.034 0.000 0.963 291 R CB -0.431 29.844 30.300 -0.041 0.000 0.858 291 R HN 0.424 nan 8.270 nan 0.000 0.435 292 L N 0.738 122.082 121.223 0.202 0.000 2.012 292 L HA -0.184 4.155 4.340 -0.003 0.000 0.210 292 L C 2.188 179.098 176.870 0.067 0.000 1.073 292 L CA 1.570 56.479 54.840 0.116 0.000 0.748 292 L CB -0.360 41.688 42.059 -0.018 0.000 0.891 292 L HN 0.011 nan 8.230 nan 0.000 0.431 293 V N -0.662 119.326 119.914 0.124 0.000 2.287 293 V HA -0.334 3.785 4.120 -0.003 0.000 0.248 293 V C 2.563 178.784 176.094 0.211 0.000 1.053 293 V CA 1.965 64.370 62.300 0.175 0.000 1.027 293 V CB -0.597 31.409 31.823 0.305 0.000 0.646 293 V HN 0.423 nan 8.190 nan 0.000 0.447 294 M N -0.530 119.186 119.600 0.193 0.000 2.175 294 M HA -0.149 4.330 4.480 -0.003 0.000 0.264 294 M C 2.169 178.487 176.300 0.031 0.000 1.063 294 M CA 1.605 56.994 55.300 0.148 0.000 1.119 294 M CB -1.227 31.396 32.600 0.039 0.000 1.377 294 M HN 0.502 nan 8.290 nan 0.000 0.415 295 E N -0.330 119.850 120.200 -0.033 0.000 2.106 295 E HA -0.135 4.213 4.350 -0.003 0.000 0.192 295 E C 1.674 178.290 176.600 0.026 0.000 0.984 295 E CA 1.508 57.877 56.400 -0.050 0.000 0.806 295 E CB 0.222 29.919 29.700 -0.005 0.000 0.750 295 E HN 0.406 nan 8.360 nan 0.000 0.458 296 T N 1.251 115.825 114.554 0.033 0.000 2.746 296 T HA -0.118 4.230 4.350 -0.003 0.000 0.267 296 T C 1.824 176.604 174.700 0.134 0.000 1.039 296 T CA 1.012 63.126 62.100 0.023 0.000 1.142 296 T CB -0.147 68.686 68.868 -0.059 0.000 0.866 296 T HN 0.157 nan 8.240 nan 0.000 0.444 297 L N 1.310 122.660 121.223 0.211 0.000 2.083 297 L HA -0.138 4.200 4.340 -0.003 0.000 0.209 297 L C 3.128 180.239 176.870 0.401 0.000 1.083 297 L CA 1.306 56.359 54.840 0.354 0.000 0.752 297 L CB -0.825 41.496 42.059 0.437 0.000 0.899 297 L HN 0.547 nan 8.230 nan 0.000 0.433 298 C N -1.204 118.263 119.300 0.277 0.000 2.425 298 C HA -0.073 4.385 4.460 -0.003 0.000 0.277 298 C C 2.462 177.588 174.990 0.227 0.000 1.280 298 C CA 0.150 59.320 59.018 0.253 0.000 1.744 298 C CB -0.733 27.096 27.740 0.148 0.000 1.989 298 C HN 0.466 nan 8.230 nan 0.000 0.491 299 E N 1.362 121.679 120.200 0.194 0.000 2.072 299 E HA -0.087 4.261 4.350 -0.003 0.000 0.191 299 E C 2.544 179.290 176.600 0.243 0.000 0.985 299 E CA 1.270 57.803 56.400 0.221 0.000 0.801 299 E CB -0.585 29.211 29.700 0.160 0.000 0.750 299 E HN 0.657 nan 8.360 nan 0.000 0.452 300 V N 0.915 120.941 119.914 0.186 0.000 2.231 300 V HA -0.260 3.858 4.120 -0.003 0.000 0.248 300 V C 2.174 178.239 176.094 -0.049 0.000 1.054 300 V CA 1.947 64.278 62.300 0.052 0.000 1.015 300 V CB -0.656 31.141 31.823 -0.042 0.000 0.638 300 V HN 0.141 nan 8.190 nan 0.000 0.444 301 F N 0.047 120.052 119.950 0.091 0.000 2.502 301 F HA -0.062 4.464 4.527 -0.003 0.000 0.298 301 F C 2.006 177.810 175.800 0.007 0.000 1.111 301 F CA 1.447 59.480 58.000 0.054 0.000 1.445 301 F CB -0.334 38.700 39.000 0.058 0.000 1.081 301 F HN 0.207 nan 8.300 nan 0.000 0.558 302 D N -1.551 118.916 120.400 0.111 0.000 2.349 302 D HA -0.061 4.577 4.640 -0.003 0.000 0.224 302 D C 0.843 176.845 176.300 -0.496 0.000 1.029 302 D CA 1.109 55.016 54.000 -0.156 0.000 0.879 302 D CB -0.072 40.608 40.800 -0.199 0.000 0.906 302 D HN 0.354 nan 8.370 nan 0.000 0.528 303 H N -2.420 116.685 119.070 0.059 0.000 3.650 303 H HA 0.270 4.825 4.556 -0.003 0.000 0.260 303 H C -0.116 175.210 175.328 -0.003 0.000 1.194 303 H CA -0.356 55.708 56.048 0.028 0.000 1.135 303 H CB 0.786 30.563 29.762 0.025 0.000 1.612 303 H HN -0.157 nan 8.280 nan 0.000 0.703 304 V N 2.395 122.337 119.914 0.046 0.000 2.788 304 V HA -0.092 4.027 4.120 -0.003 0.000 0.307 304 V C 0.514 176.611 176.094 0.006 0.000 1.069 304 V CA 0.072 62.360 62.300 -0.021 0.000 1.173 304 V CB 0.121 31.867 31.823 -0.129 0.000 0.925 304 V HN 0.148 nan 8.190 nan 0.000 0.492 305 L N 0.000 121.220 121.223 -0.005 0.000 2.949 305 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 305 L CA 0.000 54.842 54.840 0.003 0.000 0.813 305 L CB 0.000 42.056 42.059 -0.006 0.000 0.961 305 L HN 0.000 nan 8.230 nan 0.000 0.502