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 3ah3_1_D DATA FIRST_RESID 2 DATA SEQUENCE AYRICLIEGD GIGYEVIPAA RRVLEATGLP LEFVEAEAGW ETFERRGTSV DATA SEQUENCE PEETVVKILS CHATLFGAAT IPTRKVPGFF GAIMALRRRL DLYANVRPAK DATA SEQUENCE SRPVPGSRPG VDLVIVRENT EGLYVEQERR YLDVAIADAV ISKKASERIG DATA SEQUENCE RAALRIAEGR PRKTLHIAHK ANVLPLTQGL FLDTVKEVAK DFPLVNVQDI DATA SEQUENCE IVDNCATQLV MRPERYDVIV TTNLLGDILS DLAAGLMGGL GLAPSGNIGD DATA SEQUENCE TTAVFEPVHG SAPDIAGKGI ANPTAAILSA AMMLDYLGEK EAAKRVEKAV DATA SEQUENCE DLVLERGPMT PDLGGDATTE AFTEAVVEAL KSL 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.428 177.584 -0.260 0.000 1.274 2 A CA 0.000 51.894 52.037 -0.238 0.000 0.836 2 A CB 0.000 18.944 19.000 -0.093 0.000 0.831 3 Y N 1.509 121.774 120.300 -0.058 0.000 2.308 3 Y HA 0.563 5.116 4.550 0.005 0.000 0.329 3 Y C 1.112 177.038 175.900 0.043 0.000 1.111 3 Y CA -0.128 57.948 58.100 -0.040 0.000 1.179 3 Y CB 1.390 39.769 38.460 -0.135 0.000 1.201 3 Y HN 0.612 nan 8.280 nan 0.000 0.483 4 R N 4.121 124.864 120.500 0.405 0.000 2.215 4 R HA 0.429 4.772 4.340 0.005 0.000 0.336 4 R C -1.259 175.133 176.300 0.153 0.000 0.996 4 R CA -0.525 55.682 56.100 0.179 0.000 0.847 4 R CB 0.764 31.130 30.300 0.110 0.000 1.127 4 R HN 0.495 nan 8.270 nan 0.000 0.465 5 I N 2.941 123.536 120.570 0.041 0.000 2.362 5 I HA 0.163 4.336 4.170 0.005 0.000 0.289 5 I C 0.288 176.499 176.117 0.157 0.000 0.994 5 I CA -1.019 60.334 61.300 0.089 0.000 1.158 5 I CB 1.417 39.425 38.000 0.014 0.000 1.315 5 I HN 0.661 nan 8.210 nan 0.000 0.451 6 C N 8.013 127.422 119.300 0.181 0.000 2.330 6 C HA 0.611 5.073 4.460 0.005 0.000 0.344 6 C C 0.013 175.133 174.990 0.216 0.000 1.273 6 C CA -0.467 58.661 59.018 0.183 0.000 1.879 6 C CB -0.203 27.622 27.740 0.142 0.000 2.376 6 C HN 0.662 nan 8.230 nan 0.000 0.534 7 L N 7.346 128.697 121.223 0.213 0.000 2.298 7 L HA 0.564 4.907 4.340 0.005 0.000 0.284 7 L C -0.450 176.520 176.870 0.166 0.000 1.013 7 L CA -0.237 54.714 54.840 0.186 0.000 0.824 7 L CB 1.147 43.298 42.059 0.152 0.000 1.221 7 L HN 0.585 nan 8.230 nan 0.000 0.418 8 I N 2.758 123.444 120.570 0.193 0.000 2.411 8 I HA 0.201 4.374 4.170 0.005 0.000 0.284 8 I C 0.748 176.931 176.117 0.110 0.000 1.012 8 I CA -0.293 61.141 61.300 0.224 0.000 1.119 8 I CB 1.917 40.155 38.000 0.396 0.000 1.261 8 I HN 0.654 nan 8.210 nan 0.000 0.448 9 E N 4.119 124.362 120.200 0.073 0.000 2.072 9 E HA 0.059 4.412 4.350 0.005 0.000 0.190 9 E C 1.421 177.962 176.600 -0.098 0.000 0.982 9 E CA 0.894 57.297 56.400 0.006 0.000 0.803 9 E CB 0.069 29.842 29.700 0.122 0.000 0.755 9 E HN 0.936 nan 8.360 nan 0.000 0.453 10 G N 1.214 110.020 108.800 0.009 0.000 2.498 10 G HA2 -0.221 3.742 3.960 0.005 0.000 0.245 10 G HA3 -0.221 3.742 3.960 0.005 0.000 0.245 10 G C -0.758 174.189 174.900 0.078 0.000 1.204 10 G CA 0.001 45.127 45.100 0.042 0.000 0.933 10 G HN 0.199 nan 8.290 nan 0.000 0.574 11 D N 0.958 121.409 120.400 0.085 0.000 2.392 11 D HA 0.574 5.217 4.640 0.005 0.000 0.246 11 D C 1.260 177.607 176.300 0.079 0.000 1.013 11 D CA 0.995 55.067 54.000 0.121 0.000 0.993 11 D CB 0.774 41.694 40.800 0.200 0.000 1.219 11 D HN 1.791 nan 8.370 nan 0.000 0.538 12 G N 0.933 109.785 108.800 0.087 0.000 2.629 12 G HA2 -0.343 3.620 3.960 0.005 0.000 0.313 12 G HA3 -0.343 3.620 3.960 0.005 0.000 0.313 12 G C 1.090 176.028 174.900 0.064 0.000 1.217 12 G CA 0.719 45.857 45.100 0.063 0.000 0.994 12 G HN 0.725 nan 8.290 nan 0.000 0.549 13 I N 0.327 120.919 120.570 0.037 0.000 3.334 13 I HA 0.351 4.524 4.170 0.005 0.000 0.282 13 I C 2.246 178.382 176.117 0.032 0.000 1.313 13 I CA 1.462 62.776 61.300 0.024 0.000 1.396 13 I CB -0.734 37.250 38.000 -0.027 0.000 1.054 13 I HN 0.565 nan 8.210 nan 0.000 0.495 14 G N 0.953 109.772 108.800 0.032 0.000 2.422 14 G HA2 -0.307 3.656 3.960 0.005 0.000 0.218 14 G HA3 -0.307 3.656 3.960 0.005 0.000 0.218 14 G C 1.541 176.472 174.900 0.052 0.000 1.146 14 G CA 0.633 45.729 45.100 -0.007 0.000 0.769 14 G HN 0.631 nan 8.290 nan 0.000 0.547 15 Y N 0.962 121.243 120.300 -0.033 0.000 2.569 15 Y HA -0.020 4.532 4.550 0.005 0.000 0.293 15 Y C 2.550 178.436 175.900 -0.024 0.000 1.144 15 Y CA 1.444 59.531 58.100 -0.022 0.000 1.321 15 Y CB 0.307 38.763 38.460 -0.006 0.000 0.982 15 Y HN 0.360 nan 8.280 nan 0.000 0.558 16 E N -0.997 119.164 120.200 -0.066 0.000 2.152 16 E HA -0.092 4.261 4.350 0.005 0.000 0.195 16 E C 2.213 178.751 176.600 -0.104 0.000 0.934 16 E CA 1.055 57.378 56.400 -0.128 0.000 0.869 16 E CB -0.175 29.487 29.700 -0.064 0.000 0.842 16 E HN 0.356 nan 8.360 nan 0.000 0.472 17 V N 0.083 119.964 119.914 -0.056 0.000 2.548 17 V HA -0.141 3.982 4.120 0.005 0.000 0.249 17 V C 2.094 178.163 176.094 -0.041 0.000 1.055 17 V CA 0.948 63.226 62.300 -0.036 0.000 1.065 17 V CB -0.427 31.403 31.823 0.011 0.000 0.681 17 V HN 0.119 nan 8.190 nan 0.000 0.462 18 I N 0.958 121.495 120.570 -0.056 0.000 2.163 18 I HA -0.006 4.166 4.170 0.005 0.000 0.240 18 I C 0.276 176.341 176.117 -0.088 0.000 1.081 18 I CA 1.291 62.557 61.300 -0.056 0.000 1.353 18 I CB -2.562 35.411 38.000 -0.045 0.000 1.054 18 I HN 0.337 nan 8.210 nan 0.000 0.407 19 P HA -0.078 nan 4.420 nan 0.000 0.220 19 P C 1.600 178.818 177.300 -0.136 0.000 1.148 19 P CA 1.570 64.572 63.100 -0.163 0.000 0.803 19 P CB 0.017 31.586 31.700 -0.218 0.000 0.782 20 A N 0.293 123.054 122.820 -0.099 0.000 1.877 20 A HA -0.093 4.230 4.320 0.005 0.000 0.216 20 A C 2.321 179.883 177.584 -0.037 0.000 1.186 20 A CA 2.042 54.047 52.037 -0.054 0.000 0.620 20 A CB -1.569 17.417 19.000 -0.023 0.000 0.822 20 A HN 0.201 nan 8.150 nan 0.000 0.443 21 A N -0.613 122.186 122.820 -0.035 0.000 1.969 21 A HA -0.113 4.210 4.320 0.005 0.000 0.218 21 A C 2.223 179.783 177.584 -0.041 0.000 1.169 21 A CA 1.482 53.510 52.037 -0.016 0.000 0.635 21 A CB -0.493 18.507 19.000 -0.000 0.000 0.810 21 A HN 0.540 nan 8.150 nan 0.000 0.445 22 R N -0.163 120.264 120.500 -0.121 0.000 2.083 22 R HA -0.121 4.222 4.340 0.005 0.000 0.237 22 R C 2.217 178.403 176.300 -0.190 0.000 1.137 22 R CA 1.567 57.502 56.100 -0.276 0.000 0.951 22 R CB -0.256 29.758 30.300 -0.476 0.000 0.851 22 R HN 0.496 nan 8.270 nan 0.000 0.434 23 R N -0.124 120.300 120.500 -0.126 0.000 2.148 23 R HA -0.043 4.300 4.340 0.005 0.000 0.227 23 R C 2.183 178.474 176.300 -0.016 0.000 1.103 23 R CA 1.121 57.181 56.100 -0.068 0.000 0.983 23 R CB -0.031 30.233 30.300 -0.060 0.000 0.874 23 R HN 0.152 nan 8.270 nan 0.000 0.451 24 V N 1.240 121.151 119.914 -0.005 0.000 2.453 24 V HA -0.169 3.954 4.120 0.005 0.000 0.247 24 V C 2.225 178.340 176.094 0.035 0.000 1.048 24 V CA 1.366 63.675 62.300 0.014 0.000 1.049 24 V CB -0.346 31.487 31.823 0.017 0.000 0.672 24 V HN 0.225 nan 8.190 nan 0.000 0.457 25 L N -0.241 121.021 121.223 0.065 0.000 2.141 25 L HA -0.148 4.195 4.340 0.005 0.000 0.209 25 L C 2.518 179.478 176.870 0.151 0.000 1.094 25 L CA 1.472 56.383 54.840 0.119 0.000 0.763 25 L CB -0.531 41.659 42.059 0.217 0.000 0.908 25 L HN 0.349 nan 8.230 nan 0.000 0.437 26 E N 0.197 120.494 120.200 0.160 0.000 2.106 26 E HA -0.174 4.179 4.350 0.005 0.000 0.192 26 E C 2.105 178.755 176.600 0.082 0.000 0.984 26 E CA 1.051 57.541 56.400 0.150 0.000 0.806 26 E CB -0.162 29.609 29.700 0.120 0.000 0.750 26 E HN 0.477 nan 8.360 nan 0.000 0.458 27 A N 0.990 123.841 122.820 0.053 0.000 2.239 27 A HA -0.078 4.245 4.320 0.005 0.000 0.209 27 A C 2.155 179.755 177.584 0.027 0.000 1.171 27 A CA 1.337 53.393 52.037 0.031 0.000 0.768 27 A CB -0.698 18.311 19.000 0.015 0.000 0.790 27 A HN 0.362 nan 8.150 nan 0.000 0.478 28 T N -4.803 109.772 114.554 0.036 0.000 2.978 28 T HA 0.344 4.697 4.350 0.005 0.000 0.262 28 T C 1.607 176.325 174.700 0.029 0.000 1.063 28 T CA 1.303 63.419 62.100 0.025 0.000 1.140 28 T CB -0.157 68.723 68.868 0.020 0.000 0.886 28 T HN 1.538 nan 8.240 nan 0.000 0.470 29 G N 1.126 109.951 108.800 0.041 0.000 2.176 29 G HA2 -0.168 3.794 3.960 0.005 0.000 0.232 29 G HA3 -0.168 3.794 3.960 0.005 0.000 0.232 29 G C -0.065 174.861 174.900 0.045 0.000 0.986 29 G CA 0.025 45.149 45.100 0.039 0.000 0.643 29 G HN 0.641 nan 8.290 nan 0.000 0.522 30 L N 2.106 123.362 121.223 0.055 0.000 2.417 30 L HA 0.397 4.740 4.340 0.005 0.000 0.268 30 L C -1.327 175.592 176.870 0.082 0.000 1.158 30 L CA -1.891 52.998 54.840 0.082 0.000 0.819 30 L CB 0.415 42.535 42.059 0.100 0.000 1.112 30 L HN -0.045 nan 8.230 nan 0.000 0.458 31 P HA 0.161 nan 4.420 nan 0.000 0.263 31 P C -1.137 176.183 177.300 0.032 0.000 1.247 31 P CA 0.343 63.456 63.100 0.022 0.000 0.876 31 P CB 0.070 31.742 31.700 -0.048 0.000 0.928 32 L N 2.409 123.607 121.223 -0.042 0.000 2.410 32 L HA 0.496 4.839 4.340 0.005 0.000 0.270 32 L C 0.280 176.952 176.870 -0.329 0.000 0.983 32 L CA -0.611 54.102 54.840 -0.211 0.000 0.822 32 L CB 2.931 44.776 42.059 -0.356 0.000 1.285 32 L HN 0.246 nan 8.230 nan 0.000 0.409 33 E N 2.393 122.384 120.200 -0.349 0.000 2.210 33 E HA 0.503 4.856 4.350 0.005 0.000 0.266 33 E C -1.672 174.735 176.600 -0.322 0.000 0.883 33 E CA -0.675 55.576 56.400 -0.248 0.000 0.761 33 E CB 1.475 31.137 29.700 -0.064 0.000 1.156 33 E HN 0.350 nan 8.360 nan 0.000 0.412 34 F N 3.190 123.180 119.950 0.067 0.000 2.405 34 F HA 0.301 4.830 4.527 0.004 0.000 0.355 34 F C -0.089 175.749 175.800 0.063 0.000 1.121 34 F CA -0.815 57.226 58.000 0.067 0.000 1.112 34 F CB 1.406 40.441 39.000 0.058 0.000 1.126 34 F HN 0.125 nan 8.300 nan 0.000 0.481 35 V N 3.354 123.398 119.914 0.216 0.000 2.370 35 V HA 0.253 4.376 4.120 0.005 0.000 0.279 35 V C -0.050 176.140 176.094 0.160 0.000 1.029 35 V CA -0.916 61.476 62.300 0.153 0.000 0.870 35 V CB 1.058 32.944 31.823 0.104 0.000 0.984 35 V HN 0.702 nan 8.190 nan 0.000 0.451 36 E N 2.835 123.117 120.200 0.135 0.000 2.266 36 E HA 0.751 5.104 4.350 0.005 0.000 0.277 36 E C -0.170 176.492 176.600 0.103 0.000 1.018 36 E CA -0.245 56.227 56.400 0.121 0.000 0.840 36 E CB 1.832 31.594 29.700 0.104 0.000 1.082 36 E HN 0.888 nan 8.360 nan 0.000 0.395 37 A N 2.833 125.719 122.820 0.110 0.000 2.609 37 A HA 0.499 4.822 4.320 0.005 0.000 0.291 37 A C -1.466 176.187 177.584 0.116 0.000 1.096 37 A CA -0.920 51.178 52.037 0.101 0.000 0.684 37 A CB 1.466 20.526 19.000 0.099 0.000 1.282 37 A HN 0.668 nan 8.150 nan 0.000 0.412 38 E N 0.141 120.403 120.200 0.104 0.000 2.288 38 E HA 0.817 5.170 4.350 0.005 0.000 0.268 38 E C -0.601 176.079 176.600 0.132 0.000 0.885 38 E CA -0.878 55.593 56.400 0.118 0.000 0.767 38 E CB 2.282 32.031 29.700 0.083 0.000 1.220 38 E HN 1.501 nan 8.360 nan 0.000 0.427 39 A N 1.225 124.156 122.820 0.186 0.000 2.612 39 A HA 0.885 5.208 4.320 0.005 0.000 0.293 39 A C 0.009 177.753 177.584 0.266 0.000 1.075 39 A CA -0.097 52.056 52.037 0.193 0.000 0.680 39 A CB 1.434 20.535 19.000 0.168 0.000 1.279 39 A HN 1.364 nan 8.150 nan 0.000 0.411 40 G N -0.337 108.620 108.800 0.262 0.000 2.297 40 G HA2 -0.065 3.898 3.960 0.005 0.000 0.209 40 G HA3 -0.065 3.898 3.960 0.005 0.000 0.209 40 G C 0.729 175.906 174.900 0.463 0.000 1.267 40 G CA 0.276 45.596 45.100 0.366 0.000 1.127 40 G HN 1.898 nan 8.290 nan 0.000 0.498 41 W N 0.943 122.404 121.300 0.267 0.000 2.409 41 W HA 0.074 4.736 4.660 0.004 0.000 0.299 41 W C 1.917 178.593 176.519 0.262 0.000 1.203 41 W CA 2.104 59.603 57.345 0.255 0.000 1.298 41 W CB 0.043 29.561 29.460 0.097 0.000 1.127 41 W HN 0.743 nan 8.180 nan 0.000 0.528 42 E N -0.220 120.097 120.200 0.194 0.000 2.208 42 E HA -0.129 4.224 4.350 0.005 0.000 0.193 42 E C 2.031 178.624 176.600 -0.011 0.000 0.988 42 E CA 1.687 58.103 56.400 0.026 0.000 0.828 42 E CB -0.136 29.622 29.700 0.097 0.000 0.763 42 E HN 0.136 nan 8.360 nan 0.000 0.478 43 T N 0.858 115.457 114.554 0.075 0.000 2.896 43 T HA -0.101 4.252 4.350 0.005 0.000 0.263 43 T C 1.446 176.174 174.700 0.047 0.000 1.050 43 T CA 0.520 62.654 62.100 0.057 0.000 1.140 43 T CB -0.258 68.670 68.868 0.100 0.000 0.877 43 T HN 0.173 nan 8.240 nan 0.000 0.457 44 F N 2.385 122.304 119.950 -0.052 0.000 2.171 44 F HA -0.061 4.470 4.527 0.007 0.000 0.300 44 F C 2.082 177.771 175.800 -0.186 0.000 1.090 44 F CA 1.238 59.195 58.000 -0.072 0.000 1.293 44 F CB -0.276 38.759 39.000 0.059 0.000 1.013 44 F HN 0.157 nan 8.300 nan 0.000 0.486 45 E N -0.302 119.636 120.200 -0.437 0.000 2.204 45 E HA -0.116 4.237 4.350 0.005 0.000 0.194 45 E C 1.755 178.144 176.600 -0.352 0.000 0.989 45 E CA 0.813 56.897 56.400 -0.526 0.000 0.824 45 E CB -0.022 29.403 29.700 -0.459 0.000 0.756 45 E HN 0.453 nan 8.360 nan 0.000 0.477 46 R N -0.674 119.682 120.500 -0.239 0.000 2.476 46 R HA 0.235 4.578 4.340 0.005 0.000 0.276 46 R C 1.317 177.540 176.300 -0.128 0.000 0.941 46 R CA 0.021 56.025 56.100 -0.160 0.000 1.088 46 R CB 0.644 30.878 30.300 -0.110 0.000 1.216 46 R HN -0.136 nan 8.270 nan 0.000 0.533 47 R N -1.199 119.217 120.500 -0.139 0.000 2.513 47 R HA 0.192 4.535 4.340 0.005 0.000 0.245 47 R C 0.916 177.148 176.300 -0.113 0.000 0.908 47 R CA 0.914 56.959 56.100 -0.091 0.000 1.023 47 R CB 1.285 31.564 30.300 -0.035 0.000 1.338 47 R HN 0.257 nan 8.270 nan 0.000 0.575 48 G N -0.325 108.341 108.800 -0.224 0.000 2.241 48 G HA2 -0.268 3.695 3.960 0.005 0.000 0.244 48 G HA3 -0.268 3.695 3.960 0.005 0.000 0.244 48 G C 0.240 175.139 174.900 -0.003 0.000 0.998 48 G CA 0.549 45.498 45.100 -0.252 0.000 0.621 48 G HN 0.441 nan 8.290 nan 0.000 0.519 49 T N -0.626 113.997 114.554 0.114 0.000 2.900 49 T HA 0.628 4.981 4.350 0.005 0.000 0.295 49 T C 1.703 176.527 174.700 0.207 0.000 1.044 49 T CA 0.957 63.186 62.100 0.216 0.000 0.995 49 T CB 1.499 70.410 68.868 0.071 0.000 1.072 49 T HN 0.888 nan 8.240 nan 0.000 0.473 50 S N 2.293 118.020 115.700 0.044 0.000 2.382 50 S HA 0.066 4.539 4.470 0.005 0.000 0.228 50 S C 0.613 175.205 174.600 -0.012 0.000 1.027 50 S CA 0.600 58.768 58.200 -0.054 0.000 0.991 50 S CB -0.153 62.703 63.200 -0.573 0.000 0.823 50 S HN 0.570 nan 8.310 nan 0.000 0.469 51 V N 3.449 123.331 119.914 -0.052 0.000 2.482 51 V HA 0.460 4.583 4.120 0.005 0.000 0.295 51 V C -2.717 173.370 176.094 -0.012 0.000 1.026 51 V CA -1.965 60.320 62.300 -0.025 0.000 0.856 51 V CB 1.688 33.475 31.823 -0.060 0.000 1.001 51 V HN 0.150 nan 8.190 nan 0.000 0.424 52 P HA 0.235 nan 4.420 nan 0.000 0.274 52 P C 0.644 177.946 177.300 0.003 0.000 1.246 52 P CA -0.295 62.810 63.100 0.008 0.000 0.795 52 P CB 1.077 32.786 31.700 0.015 0.000 1.006 53 E N 0.781 120.983 120.200 0.003 0.000 2.268 53 E HA -0.194 4.159 4.350 0.005 0.000 0.195 53 E C 1.220 177.824 176.600 0.006 0.000 0.995 53 E CA 1.471 57.872 56.400 0.002 0.000 0.836 53 E CB -0.390 29.312 29.700 0.002 0.000 0.763 53 E HN 0.450 nan 8.360 nan 0.000 0.491 54 E N -0.929 119.278 120.200 0.011 0.000 2.077 54 E HA -0.135 4.218 4.350 0.005 0.000 0.193 54 E C 1.926 178.539 176.600 0.021 0.000 0.989 54 E CA 1.644 58.054 56.400 0.016 0.000 0.800 54 E CB -0.178 29.534 29.700 0.020 0.000 0.746 54 E HN 0.196 nan 8.360 nan 0.000 0.452 55 T N 0.958 115.525 114.554 0.022 0.000 2.777 55 T HA -0.117 4.236 4.350 0.005 0.000 0.266 55 T C 2.164 176.875 174.700 0.019 0.000 1.040 55 T CA 1.181 63.298 62.100 0.029 0.000 1.141 55 T CB -0.225 68.663 68.868 0.032 0.000 0.868 55 T HN -0.017 nan 8.240 nan 0.000 0.444 56 V N 1.457 121.374 119.914 0.004 0.000 2.332 56 V HA -0.157 3.966 4.120 0.005 0.000 0.248 56 V C 2.688 178.784 176.094 0.003 0.000 1.055 56 V CA 1.335 63.633 62.300 -0.004 0.000 1.038 56 V CB -0.938 30.878 31.823 -0.012 0.000 0.651 56 V HN 0.313 nan 8.190 nan 0.000 0.450 57 V N -0.184 119.734 119.914 0.007 0.000 2.407 57 V HA -0.273 3.850 4.120 0.005 0.000 0.248 57 V C 2.429 178.531 176.094 0.014 0.000 1.055 57 V CA 2.065 64.370 62.300 0.008 0.000 1.049 57 V CB -0.747 31.082 31.823 0.009 0.000 0.662 57 V HN 0.550 nan 8.190 nan 0.000 0.455 58 K N -0.358 120.056 120.400 0.023 0.000 2.155 58 K HA -0.002 4.321 4.320 0.005 0.000 0.203 58 K C 2.004 178.628 176.600 0.039 0.000 1.052 58 K CA 1.215 57.523 56.287 0.035 0.000 0.948 58 K CB -0.188 32.341 32.500 0.049 0.000 0.728 58 K HN 0.401 nan 8.250 nan 0.000 0.448 59 I N 0.906 121.497 120.570 0.034 0.000 2.286 59 I HA -0.246 3.927 4.170 0.005 0.000 0.245 59 I C 2.015 178.148 176.117 0.026 0.000 1.104 59 I CA 1.092 62.414 61.300 0.037 0.000 1.397 59 I CB -0.103 37.909 38.000 0.020 0.000 1.072 59 I HN 0.077 nan 8.210 nan 0.000 0.417 60 L N 0.299 121.529 121.223 0.011 0.000 2.201 60 L HA -0.158 4.185 4.340 0.005 0.000 0.212 60 L C 2.681 179.544 176.870 -0.012 0.000 1.105 60 L CA 1.390 56.231 54.840 0.002 0.000 0.775 60 L CB -0.513 41.545 42.059 -0.002 0.000 0.913 60 L HN 0.350 nan 8.230 nan 0.000 0.440 61 S N -2.072 113.621 115.700 -0.011 0.000 2.453 61 S HA -0.041 4.432 4.470 0.005 0.000 0.231 61 S C 0.977 175.544 174.600 -0.055 0.000 1.005 61 S CA -0.249 57.933 58.200 -0.030 0.000 0.949 61 S CB -0.656 62.537 63.200 -0.011 0.000 0.774 61 S HN 0.291 nan 8.310 nan 0.000 0.510 62 C N 1.914 121.206 119.300 -0.013 0.000 2.466 62 C HA 0.493 4.956 4.460 0.005 0.000 0.379 62 C C 1.766 176.770 174.990 0.023 0.000 1.251 62 C CA -0.468 58.560 59.018 0.016 0.000 2.263 62 C CB 0.280 28.070 27.740 0.084 0.000 2.511 62 C HN 0.578 nan 8.230 nan 0.000 0.573 63 H N 0.764 119.906 119.070 0.120 0.000 2.353 63 H HA 0.144 4.703 4.556 0.005 0.000 0.300 63 H C 0.886 176.358 175.328 0.241 0.000 1.090 63 H CA 1.874 58.019 56.048 0.161 0.000 1.327 63 H CB 0.193 30.061 29.762 0.178 0.000 1.383 63 H HN 0.772 nan 8.280 nan 0.000 0.508 64 A N -0.563 122.470 122.820 0.354 0.000 2.572 64 A HA 0.572 4.895 4.320 0.005 0.000 0.295 64 A C -0.829 176.912 177.584 0.262 0.000 1.072 64 A CA -0.716 51.538 52.037 0.361 0.000 0.691 64 A CB 1.504 20.788 19.000 0.474 0.000 1.291 64 A HN 0.090 nan 8.150 nan 0.000 0.404 65 T N 1.292 115.996 114.554 0.251 0.000 2.829 65 T HA 0.566 4.919 4.350 0.005 0.000 0.280 65 T C -1.091 173.774 174.700 0.275 0.000 0.999 65 T CA -0.233 61.994 62.100 0.212 0.000 0.983 65 T CB 1.171 70.117 68.868 0.130 0.000 0.968 65 T HN 0.562 nan 8.240 nan 0.000 0.446 66 L N 4.075 125.451 121.223 0.255 0.000 2.298 66 L HA 0.694 5.037 4.340 0.005 0.000 0.284 66 L C -1.270 175.756 176.870 0.259 0.000 1.013 66 L CA -0.726 54.265 54.840 0.252 0.000 0.824 66 L CB 0.553 42.727 42.059 0.192 0.000 1.221 66 L HN 0.622 nan 8.230 nan 0.000 0.418 67 F N 3.686 123.688 119.950 0.086 0.000 2.492 67 F HA 0.760 5.290 4.527 0.006 0.000 0.327 67 F C 0.794 176.620 175.800 0.045 0.000 1.079 67 F CA -0.087 57.947 58.000 0.058 0.000 0.967 67 F CB 1.854 40.873 39.000 0.032 0.000 1.169 67 F HN 0.531 nan 8.300 nan 0.000 0.472 68 G N 2.269 110.506 108.800 -0.939 0.000 3.056 68 G HA2 0.522 4.485 3.960 0.005 0.000 0.175 68 G HA3 0.522 4.485 3.960 0.005 0.000 0.175 68 G C -0.929 173.436 174.900 -0.892 0.000 1.894 68 G CA 0.260 44.934 45.100 -0.709 0.000 0.910 68 G HN 1.012 nan 8.290 nan 0.000 0.462 69 A N -1.873 120.504 122.820 -0.739 0.000 2.556 69 A HA 0.809 5.132 4.320 0.005 0.000 0.294 69 A C -0.771 176.789 177.584 -0.039 0.000 1.091 69 A CA 0.117 51.990 52.037 -0.274 0.000 0.704 69 A CB 1.485 20.458 19.000 -0.045 0.000 1.300 69 A HN 1.711 nan 8.150 nan 0.000 0.406 70 A N 0.529 123.498 122.820 0.249 0.000 2.343 70 A HA 0.678 5.001 4.320 0.005 0.000 0.316 70 A C -0.057 177.623 177.584 0.159 0.000 1.104 70 A CA -0.424 51.791 52.037 0.297 0.000 0.768 70 A CB 0.437 19.688 19.000 0.419 0.000 1.213 70 A HN 0.919 nan 8.150 nan 0.000 0.456 71 T N 4.658 119.288 114.554 0.126 0.000 2.961 71 T HA 0.147 4.500 4.350 0.005 0.000 0.270 71 T C 0.598 175.253 174.700 -0.075 0.000 0.926 71 T CA 0.005 62.097 62.100 -0.014 0.000 1.112 71 T CB -0.902 67.906 68.868 -0.101 0.000 0.926 71 T HN 0.402 nan 8.240 nan 0.000 0.612 72 I N 4.894 125.423 120.570 -0.068 0.000 2.818 72 I HA 0.075 4.248 4.170 0.005 0.000 0.285 72 I C -1.833 174.124 176.117 -0.265 0.000 1.160 72 I CA -2.764 58.471 61.300 -0.108 0.000 1.370 72 I CB -0.980 36.983 38.000 -0.062 0.000 1.440 72 I HN 0.278 nan 8.210 nan 0.000 0.555 73 P HA -0.115 nan 4.420 nan 0.000 0.198 73 P C 0.525 177.560 177.300 -0.442 0.000 0.910 73 P CA 0.688 63.419 63.100 -0.615 0.000 1.202 73 P CB -0.236 31.060 31.700 -0.673 0.000 1.231 74 T N 2.941 117.242 114.554 -0.421 0.000 2.918 74 T HA 0.171 4.524 4.350 0.005 0.000 0.302 74 T C 1.165 175.723 174.700 -0.237 0.000 1.045 74 T CA -0.047 61.889 62.100 -0.274 0.000 1.114 74 T CB 0.104 68.834 68.868 -0.229 0.000 0.965 74 T HN 0.434 nan 8.240 nan 0.000 0.540 75 R N 0.304 120.709 120.500 -0.158 0.000 3.728 75 R HA -0.118 4.225 4.340 0.005 0.000 0.478 75 R C 0.019 176.263 176.300 -0.093 0.000 0.932 75 R CA 1.814 57.846 56.100 -0.113 0.000 1.317 75 R CB -1.808 28.426 30.300 -0.109 0.000 1.987 75 R HN 0.859 nan 8.270 nan 0.000 0.509 76 K N -1.092 119.240 120.400 -0.112 0.000 2.670 76 K HA 0.578 4.901 4.320 0.005 0.000 0.289 76 K C -0.808 175.739 176.600 -0.089 0.000 1.045 76 K CA -0.502 55.740 56.287 -0.076 0.000 0.834 76 K CB 1.499 33.972 32.500 -0.045 0.000 1.531 76 K HN 0.073 nan 8.250 nan 0.000 0.376 77 V N -1.589 118.297 119.914 -0.045 0.000 2.546 77 V HA 0.336 4.459 4.120 0.005 0.000 0.260 77 V C -2.788 173.317 176.094 0.018 0.000 0.933 77 V CA -1.192 61.085 62.300 -0.038 0.000 0.994 77 V CB -0.204 31.616 31.823 -0.005 0.000 1.160 77 V HN 0.610 nan 8.190 nan 0.000 0.523 78 P HA 0.615 nan 4.420 nan 0.000 0.292 78 P C 0.981 178.374 177.300 0.154 0.000 1.287 78 P CA 0.772 63.936 63.100 0.108 0.000 0.800 78 P CB 1.396 33.201 31.700 0.175 0.000 0.945 79 G N 2.356 111.288 108.800 0.219 0.000 2.160 79 G HA2 -0.281 3.682 3.960 0.005 0.000 0.251 79 G HA3 -0.281 3.682 3.960 0.005 0.000 0.251 79 G C 0.091 175.194 174.900 0.339 0.000 1.008 79 G CA -0.164 45.108 45.100 0.286 0.000 0.724 79 G HN 0.717 nan 8.290 nan 0.000 0.514 80 F N -2.049 117.977 119.950 0.126 0.000 2.110 80 F HA -0.133 4.395 4.527 0.001 0.000 0.384 80 F C -0.370 175.498 175.800 0.114 0.000 1.145 80 F CA -0.085 57.975 58.000 0.101 0.000 1.279 80 F CB -1.000 38.035 39.000 0.058 0.000 1.963 80 F HN 0.411 nan 8.300 nan 0.000 0.745 81 F N 6.762 126.419 119.950 -0.488 0.000 2.359 81 F HA 0.622 5.151 4.527 0.003 0.000 0.370 81 F C 0.621 176.140 175.800 -0.468 0.000 1.077 81 F CA 0.836 58.593 58.000 -0.406 0.000 1.136 81 F CB 0.729 39.567 39.000 -0.270 0.000 1.387 81 F HN 0.787 nan 8.300 nan 0.000 0.468 82 G N 1.767 110.215 108.800 -0.585 0.000 2.294 82 G HA2 0.142 4.105 3.960 0.005 0.000 0.061 82 G HA3 0.142 4.105 3.960 0.005 0.000 0.061 82 G C 0.484 175.155 174.900 -0.380 0.000 0.835 82 G CA 0.106 44.833 45.100 -0.622 0.000 1.182 82 G HN 0.504 nan 8.290 nan 0.000 0.449 83 A N 0.426 123.023 122.820 -0.372 0.000 2.167 83 A HA 0.365 4.688 4.320 0.005 0.000 0.214 83 A C 2.352 179.809 177.584 -0.212 0.000 1.151 83 A CA 1.625 53.532 52.037 -0.216 0.000 0.735 83 A CB -0.842 18.054 19.000 -0.174 0.000 0.802 83 A HN 1.130 nan 8.150 nan 0.000 0.467 84 I N -4.210 116.190 120.570 -0.284 0.000 2.439 84 I HA -0.132 4.041 4.170 0.005 0.000 0.251 84 I C 2.194 178.213 176.117 -0.163 0.000 1.139 84 I CA 0.967 62.140 61.300 -0.211 0.000 1.438 84 I CB -0.443 37.440 38.000 -0.195 0.000 1.085 84 I HN 0.057 nan 8.210 nan 0.000 0.427 85 M N 1.680 121.175 119.600 -0.174 0.000 2.175 85 M HA -0.037 4.446 4.480 0.005 0.000 0.264 85 M C 2.563 178.817 176.300 -0.077 0.000 1.063 85 M CA 1.856 57.083 55.300 -0.122 0.000 1.119 85 M CB -0.900 31.615 32.600 -0.141 0.000 1.377 85 M HN 0.497 nan 8.290 nan 0.000 0.415 86 A N -0.292 122.483 122.820 -0.074 0.000 1.968 86 A HA -0.083 4.240 4.320 0.005 0.000 0.217 86 A C 2.213 179.765 177.584 -0.053 0.000 1.169 86 A CA 0.884 52.896 52.037 -0.042 0.000 0.638 86 A CB -0.657 18.327 19.000 -0.027 0.000 0.812 86 A HN 0.446 nan 8.150 nan 0.000 0.446 87 L N -1.105 120.071 121.223 -0.079 0.000 2.072 87 L HA -0.085 4.258 4.340 0.005 0.000 0.205 87 L C 2.737 179.557 176.870 -0.082 0.000 1.079 87 L CA 1.126 55.917 54.840 -0.082 0.000 0.752 87 L CB -0.255 41.739 42.059 -0.109 0.000 0.906 87 L HN 0.367 nan 8.230 nan 0.000 0.436 88 R N -0.917 119.529 120.500 -0.091 0.000 2.148 88 R HA -0.129 4.214 4.340 0.005 0.000 0.223 88 R C 2.277 178.539 176.300 -0.063 0.000 1.088 88 R CA 0.734 56.782 56.100 -0.086 0.000 0.985 88 R CB -0.107 30.137 30.300 -0.092 0.000 0.880 88 R HN 0.275 nan 8.270 nan 0.000 0.451 89 R N 0.394 120.863 120.500 -0.052 0.000 2.093 89 R HA 0.011 4.354 4.340 0.005 0.000 0.224 89 R C 2.074 178.356 176.300 -0.030 0.000 1.101 89 R CA 0.723 56.800 56.100 -0.038 0.000 0.979 89 R CB 0.147 30.432 30.300 -0.025 0.000 0.877 89 R HN 0.037 nan 8.270 nan 0.000 0.441 90 R N 0.585 121.066 120.500 -0.032 0.000 2.075 90 R HA -0.099 4.244 4.340 0.005 0.000 0.230 90 R C 2.299 178.586 176.300 -0.022 0.000 1.140 90 R CA 1.400 57.486 56.100 -0.024 0.000 0.928 90 R CB -0.714 29.570 30.300 -0.028 0.000 0.834 90 R HN 0.280 nan 8.270 nan 0.000 0.429 91 L N 0.385 121.587 121.223 -0.035 0.000 2.201 91 L HA -0.111 4.232 4.340 0.005 0.000 0.212 91 L C 0.374 177.231 176.870 -0.022 0.000 1.105 91 L CA 0.595 55.413 54.840 -0.036 0.000 0.775 91 L CB -0.476 41.545 42.059 -0.063 0.000 0.913 91 L HN 0.316 nan 8.230 nan 0.000 0.440 92 D N 0.930 121.320 120.400 -0.017 0.000 2.697 92 D HA -0.205 4.438 4.640 0.005 0.000 0.235 92 D C -0.267 176.059 176.300 0.042 0.000 1.167 92 D CA 0.472 54.488 54.000 0.027 0.000 0.656 92 D CB -1.054 39.782 40.800 0.059 0.000 1.025 92 D HN 0.190 nan 8.370 nan 0.000 0.419 93 L N 1.771 122.958 121.223 -0.060 0.000 2.387 93 L HA 0.158 4.501 4.340 0.005 0.000 0.267 93 L C 1.521 178.294 176.870 -0.162 0.000 1.197 93 L CA -0.726 54.006 54.840 -0.179 0.000 1.070 93 L CB -0.466 41.465 42.059 -0.214 0.000 1.349 93 L HN 0.232 nan 8.230 nan 0.000 0.422 94 Y N 0.450 120.694 120.300 -0.092 0.000 2.519 94 Y HA 0.382 4.936 4.550 0.006 0.000 0.287 94 Y C 1.041 176.899 175.900 -0.070 0.000 1.128 94 Y CA -0.390 57.661 58.100 -0.082 0.000 1.282 94 Y CB -0.103 38.315 38.460 -0.070 0.000 1.027 94 Y HN 0.375 nan 8.280 nan 0.000 0.551 95 A N 1.771 124.408 122.820 -0.305 0.000 2.341 95 A HA 0.318 4.641 4.320 0.005 0.000 0.326 95 A C -0.828 176.656 177.584 -0.167 0.000 1.402 95 A CA -0.654 51.280 52.037 -0.172 0.000 0.957 95 A CB -0.569 18.283 19.000 -0.248 0.000 1.151 95 A HN 0.491 nan 8.150 nan 0.000 0.533 96 N N 1.916 120.561 118.700 -0.091 0.000 2.458 96 N HA 0.411 5.154 4.740 0.005 0.000 0.270 96 N C -0.994 174.475 175.510 -0.068 0.000 1.102 96 N CA 0.117 53.111 53.050 -0.094 0.000 0.967 96 N CB 0.876 39.324 38.487 -0.064 0.000 1.078 96 N HN 0.237 nan 8.380 nan 0.000 0.471 97 V N 4.815 124.682 119.914 -0.078 0.000 2.407 97 V HA 0.444 4.567 4.120 0.005 0.000 0.291 97 V C -0.227 175.859 176.094 -0.013 0.000 1.018 97 V CA -0.687 61.591 62.300 -0.037 0.000 0.842 97 V CB 1.211 33.015 31.823 -0.032 0.000 0.996 97 V HN 0.665 nan 8.190 nan 0.000 0.426 98 R N 5.694 126.193 120.500 -0.001 0.000 2.407 98 R HA 0.400 4.743 4.340 0.005 0.000 0.298 98 R C -2.845 173.465 176.300 0.017 0.000 1.166 98 R CA -1.583 54.521 56.100 0.006 0.000 1.006 98 R CB 2.418 32.715 30.300 -0.005 0.000 1.145 98 R HN 0.445 nan 8.270 nan 0.000 0.538 99 P HA 0.186 nan 4.420 nan 0.000 0.278 99 P C -1.050 176.266 177.300 0.028 0.000 1.238 99 P CA -0.452 62.668 63.100 0.033 0.000 0.794 99 P CB 1.552 33.276 31.700 0.041 0.000 0.955 100 A N 2.662 125.499 122.820 0.029 0.000 2.466 100 A HA 0.515 4.838 4.320 0.005 0.000 0.291 100 A C -0.365 177.238 177.584 0.032 0.000 1.234 100 A CA -0.574 51.479 52.037 0.027 0.000 0.752 100 A CB 0.553 19.566 19.000 0.022 0.000 1.153 100 A HN 0.491 nan 8.150 nan 0.000 0.458 101 K N 1.934 122.353 120.400 0.032 0.000 2.397 101 K HA 0.524 4.847 4.320 0.005 0.000 0.253 101 K C -0.410 176.208 176.600 0.030 0.000 0.932 101 K CA -0.444 55.862 56.287 0.032 0.000 0.795 101 K CB 1.505 34.025 32.500 0.032 0.000 1.159 101 K HN 0.599 nan 8.250 nan 0.000 0.424 102 S N 3.243 118.960 115.700 0.028 0.000 2.573 102 S HA 0.046 4.519 4.470 0.005 0.000 0.297 102 S C -0.228 174.388 174.600 0.027 0.000 1.280 102 S CA -0.017 58.199 58.200 0.025 0.000 1.061 102 S CB 0.178 63.391 63.200 0.022 0.000 0.812 102 S HN 0.417 nan 8.310 nan 0.000 0.500 103 R N 2.621 123.138 120.500 0.028 0.000 2.750 103 R HA 0.382 4.725 4.340 0.005 0.000 0.281 103 R C -2.851 173.467 176.300 0.029 0.000 0.972 103 R CA -2.542 53.578 56.100 0.032 0.000 0.912 103 R CB 0.747 31.071 30.300 0.040 0.000 1.187 103 R HN 0.319 nan 8.270 nan 0.000 0.464 104 P HA 0.044 nan 4.420 nan 0.000 0.231 104 P C -0.191 177.128 177.300 0.031 0.000 1.756 104 P CA 0.021 63.136 63.100 0.026 0.000 0.990 104 P CB -0.113 31.600 31.700 0.021 0.000 1.973 105 V N -1.455 118.476 119.914 0.030 0.000 2.914 105 V HA 0.700 4.822 4.120 0.005 0.000 0.314 105 V C -2.734 173.373 176.094 0.021 0.000 1.084 105 V CA -3.177 59.141 62.300 0.030 0.000 0.963 105 V CB 1.794 33.638 31.823 0.035 0.000 1.025 105 V HN -0.065 nan 8.190 nan 0.000 0.432 106 P HA 0.269 nan 4.420 nan 0.000 0.263 106 P C 0.840 178.146 177.300 0.010 0.000 1.195 106 P CA 1.594 64.701 63.100 0.012 0.000 0.762 106 P CB 0.704 32.410 31.700 0.010 0.000 0.799 107 G N 1.672 110.478 108.800 0.009 0.000 2.136 107 G HA2 -0.213 3.750 3.960 0.005 0.000 0.242 107 G HA3 -0.213 3.750 3.960 0.005 0.000 0.242 107 G C 0.176 175.082 174.900 0.010 0.000 0.989 107 G CA 0.135 45.240 45.100 0.008 0.000 0.682 107 G HN 0.792 nan 8.290 nan 0.000 0.522 108 S N -0.439 115.269 115.700 0.013 0.000 2.498 108 S HA 0.622 5.094 4.470 0.005 0.000 0.324 108 S C 0.517 175.126 174.600 0.015 0.000 1.071 108 S CA -0.517 57.693 58.200 0.015 0.000 1.113 108 S CB 0.739 63.950 63.200 0.019 0.000 0.976 108 S HN 0.653 nan 8.310 nan 0.000 0.462 109 R N 4.831 125.340 120.500 0.015 0.000 2.449 109 R HA 0.314 4.657 4.340 0.005 0.000 0.296 109 R C -2.531 173.778 176.300 0.016 0.000 1.047 109 R CA -1.027 55.081 56.100 0.014 0.000 1.018 109 R CB 0.310 30.619 30.300 0.015 0.000 0.962 109 R HN 0.337 nan 8.270 nan 0.000 0.428 110 P HA 0.217 nan 4.420 nan 0.000 0.281 110 P C -0.142 177.166 177.300 0.014 0.000 1.249 110 P CA 0.014 63.122 63.100 0.014 0.000 0.810 110 P CB 1.377 33.084 31.700 0.011 0.000 1.008 111 G N 0.007 108.816 108.800 0.015 0.000 2.157 111 G HA2 -0.165 3.798 3.960 0.005 0.000 0.239 111 G HA3 -0.165 3.798 3.960 0.005 0.000 0.239 111 G C -0.206 174.705 174.900 0.019 0.000 0.982 111 G CA -0.198 44.910 45.100 0.014 0.000 0.650 111 G HN 0.506 nan 8.290 nan 0.000 0.527 112 V N 0.947 120.876 119.914 0.025 0.000 2.407 112 V HA 0.657 4.779 4.120 0.005 0.000 0.278 112 V C -0.198 175.918 176.094 0.036 0.000 1.037 112 V CA 0.026 62.347 62.300 0.034 0.000 0.900 112 V CB 1.825 33.670 31.823 0.036 0.000 0.983 112 V HN 0.321 nan 8.190 nan 0.000 0.459 113 D N 4.630 125.057 120.400 0.045 0.000 2.527 113 D HA 0.437 5.080 4.640 0.005 0.000 0.242 113 D C -1.051 175.284 176.300 0.059 0.000 1.285 113 D CA -0.299 53.728 54.000 0.045 0.000 0.886 113 D CB 0.892 41.714 40.800 0.038 0.000 1.402 113 D HN 0.427 nan 8.370 nan 0.000 0.528 114 L N -0.224 121.035 121.223 0.060 0.000 2.303 114 L HA 0.935 5.278 4.340 0.005 0.000 0.256 114 L C -1.354 175.547 176.870 0.051 0.000 1.034 114 L CA -1.044 53.839 54.840 0.070 0.000 0.832 114 L CB 2.075 44.189 42.059 0.092 0.000 1.403 114 L HN -0.101 nan 8.230 nan 0.000 0.419 115 V N 2.258 122.202 119.914 0.049 0.000 2.569 115 V HA 0.489 4.612 4.120 0.005 0.000 0.301 115 V C -0.404 175.704 176.094 0.023 0.000 1.044 115 V CA -0.349 61.973 62.300 0.036 0.000 0.874 115 V CB 1.655 33.502 31.823 0.041 0.000 1.002 115 V HN 0.600 nan 8.190 nan 0.000 0.424 116 I N 5.172 125.747 120.570 0.008 0.000 2.342 116 I HA 0.452 4.625 4.170 0.005 0.000 0.291 116 I C -0.192 175.929 176.117 0.006 0.000 1.010 116 I CA -0.362 60.937 61.300 -0.003 0.000 1.308 116 I CB 1.603 39.590 38.000 -0.021 0.000 1.400 116 I HN 0.271 nan 8.210 nan 0.000 0.488 117 V N 7.652 127.578 119.914 0.019 0.000 2.495 117 V HA 0.622 4.745 4.120 0.005 0.000 0.298 117 V C -0.152 175.967 176.094 0.042 0.000 1.031 117 V CA -0.716 61.600 62.300 0.027 0.000 0.871 117 V CB 1.955 33.800 31.823 0.037 0.000 0.988 117 V HN 0.938 nan 8.190 nan 0.000 0.432 118 R N 2.190 122.706 120.500 0.027 0.000 2.739 118 R HA 0.682 5.025 4.340 0.005 0.000 0.271 118 R C -0.723 175.597 176.300 0.033 0.000 1.010 118 R CA -1.005 55.112 56.100 0.027 0.000 0.897 118 R CB 1.300 31.590 30.300 -0.017 0.000 1.236 118 R HN 0.752 nan 8.270 nan 0.000 0.466 119 E N 1.131 121.359 120.200 0.045 0.000 2.349 119 E HA 0.260 4.613 4.350 0.005 0.000 0.265 119 E C -0.761 175.854 176.600 0.026 0.000 1.064 119 E CA -0.869 55.573 56.400 0.069 0.000 0.886 119 E CB 0.739 30.493 29.700 0.089 0.000 1.036 119 E HN 0.465 nan 8.360 nan 0.000 0.413 120 N N 1.862 120.580 118.700 0.031 0.000 2.469 120 N HA 0.056 4.799 4.740 0.005 0.000 0.253 120 N C 0.224 175.720 175.510 -0.024 0.000 0.970 120 N CA -0.075 52.971 53.050 -0.006 0.000 0.940 120 N CB 1.677 40.147 38.487 -0.029 0.000 1.128 120 N HN 0.720 nan 8.380 nan 0.000 0.503 121 T N -1.070 113.458 114.554 -0.045 0.000 2.962 121 T HA -0.104 4.249 4.350 0.005 0.000 0.270 121 T C 1.239 175.830 174.700 -0.181 0.000 1.088 121 T CA 0.695 62.708 62.100 -0.145 0.000 1.127 121 T CB 0.079 68.949 68.868 0.002 0.000 0.883 121 T HN 0.401 nan 8.240 nan 0.000 0.493 122 E N 2.081 122.230 120.200 -0.085 0.000 2.149 122 E HA -0.225 4.128 4.350 0.005 0.000 0.215 122 E C 2.365 178.911 176.600 -0.089 0.000 1.055 122 E CA 1.901 58.260 56.400 -0.069 0.000 0.870 122 E CB -1.305 28.358 29.700 -0.060 0.000 0.764 122 E HN 0.708 nan 8.360 nan 0.000 0.463 123 G N 0.178 108.918 108.800 -0.100 0.000 2.650 123 G HA2 0.047 4.010 3.960 0.005 0.000 0.214 123 G HA3 0.047 4.010 3.960 0.005 0.000 0.214 123 G C 1.598 176.413 174.900 -0.143 0.000 1.136 123 G CA 0.181 45.228 45.100 -0.088 0.000 0.789 123 G HN 0.122 nan 8.290 nan 0.000 0.536 124 L N -1.612 119.436 121.223 -0.293 0.000 2.349 124 L HA 0.329 4.672 4.340 0.005 0.000 0.200 124 L C 0.256 176.936 176.870 -0.317 0.000 1.064 124 L CA 0.171 54.752 54.840 -0.432 0.000 0.821 124 L CB 0.266 41.833 42.059 -0.820 0.000 1.027 124 L HN 0.341 nan 8.230 nan 0.000 0.476 125 Y N -3.609 116.691 120.300 -0.000 0.000 2.641 125 Y HA 0.523 5.096 4.550 0.037 0.000 0.333 125 Y C -0.891 175.009 175.900 0.000 0.000 1.174 125 Y CA -1.866 56.235 58.100 0.002 0.000 1.057 125 Y CB 0.261 38.722 38.460 0.001 0.000 1.322 125 Y HN -0.365 nan 8.280 nan 0.000 0.457 126 V N 1.810 121.858 119.914 0.224 0.000 2.461 126 V HA 0.210 4.333 4.120 0.005 0.000 0.275 126 V C 0.021 176.200 176.094 0.142 0.000 1.047 126 V CA -0.792 61.595 62.300 0.145 0.000 0.955 126 V CB 0.939 32.813 31.823 0.085 0.000 0.988 126 V HN 0.746 nan 8.190 nan 0.000 0.471 127 E N 4.322 124.597 120.200 0.125 0.000 2.220 127 E HA 0.089 4.442 4.350 0.005 0.000 0.272 127 E C -0.113 176.500 176.600 0.022 0.000 1.099 127 E CA -0.144 56.290 56.400 0.056 0.000 0.907 127 E CB 0.611 30.343 29.700 0.053 0.000 1.022 127 E HN 0.553 nan 8.360 nan 0.000 0.428 128 Q N 2.320 122.121 119.800 0.002 0.000 2.306 128 Q HA 0.151 4.494 4.340 0.005 0.000 0.241 128 Q C -0.524 175.466 176.000 -0.018 0.000 0.948 128 Q CA 0.304 56.105 55.803 -0.003 0.000 0.886 128 Q CB 1.364 30.099 28.738 -0.005 0.000 1.227 128 Q HN 0.530 nan 8.270 nan 0.000 0.457 129 E N 1.699 121.882 120.200 -0.028 0.000 2.256 129 E HA 0.438 4.790 4.350 0.005 0.000 0.268 129 E C -1.338 175.209 176.600 -0.089 0.000 0.877 129 E CA -0.524 55.847 56.400 -0.049 0.000 0.757 129 E CB 1.280 30.956 29.700 -0.040 0.000 1.183 129 E HN 0.352 nan 8.360 nan 0.000 0.418 130 R N 1.828 122.244 120.500 -0.140 0.000 2.744 130 R HA 0.505 4.848 4.340 0.005 0.000 0.279 130 R C -0.837 175.250 176.300 -0.354 0.000 0.977 130 R CA -0.769 55.153 56.100 -0.296 0.000 0.906 130 R CB 1.943 31.986 30.300 -0.428 0.000 1.197 130 R HN 0.304 nan 8.270 nan 0.000 0.463 131 R N 2.258 122.499 120.500 -0.433 0.000 2.409 131 R HA 0.351 4.694 4.340 0.005 0.000 0.313 131 R C -1.347 174.710 176.300 -0.405 0.000 0.953 131 R CA -0.517 55.390 56.100 -0.323 0.000 0.849 131 R CB 0.849 31.060 30.300 -0.149 0.000 1.171 131 R HN 0.688 nan 8.270 nan 0.000 0.458 132 Y N 6.798 127.098 120.300 -0.000 0.000 2.402 132 Y HA 0.240 4.772 4.550 -0.031 0.000 0.332 132 Y C 1.144 177.044 175.900 -0.001 0.000 0.960 132 Y CA -0.713 57.387 58.100 -0.000 0.000 1.228 132 Y CB 1.013 39.472 38.460 -0.001 0.000 1.120 132 Y HN 0.636 nan 8.280 nan 0.000 0.491 133 L N 0.337 121.637 121.223 0.129 0.000 4.782 133 L HA -0.451 3.892 4.340 0.005 0.000 0.053 133 L C 1.265 178.161 176.870 0.044 0.000 3.426 133 L CA 1.882 56.765 54.840 0.072 0.000 1.357 133 L CB -0.611 41.490 42.059 0.069 0.000 3.081 133 L HN 0.715 nan 8.230 nan 0.000 0.912 134 D N 0.168 120.595 120.400 0.044 0.000 2.424 134 D HA 0.287 4.930 4.640 0.005 0.000 0.220 134 D C -0.088 176.229 176.300 0.028 0.000 1.150 134 D CA 0.247 54.264 54.000 0.027 0.000 0.831 134 D CB 0.519 41.333 40.800 0.022 0.000 0.981 134 D HN 0.134 nan 8.370 nan 0.000 0.500 135 V N 0.785 120.725 119.914 0.043 0.000 2.525 135 V HA 0.671 4.794 4.120 0.005 0.000 0.299 135 V C -0.278 175.831 176.094 0.024 0.000 1.034 135 V CA -1.034 61.294 62.300 0.045 0.000 0.863 135 V CB 1.549 33.418 31.823 0.077 0.000 0.999 135 V HN 0.350 nan 8.190 nan 0.000 0.423 136 A N 6.264 129.083 122.820 -0.001 0.000 2.342 136 A HA 0.963 5.286 4.320 0.005 0.000 0.323 136 A C -0.897 176.675 177.584 -0.021 0.000 1.125 136 A CA -0.521 51.495 52.037 -0.036 0.000 0.785 136 A CB 0.951 19.926 19.000 -0.042 0.000 1.221 136 A HN 0.771 nan 8.150 nan 0.000 0.463 137 I N 1.493 122.042 120.570 -0.037 0.000 2.533 137 I HA 0.586 4.759 4.170 0.005 0.000 0.290 137 I C 0.184 176.283 176.117 -0.029 0.000 1.056 137 I CA -0.519 60.772 61.300 -0.014 0.000 1.057 137 I CB 2.237 40.251 38.000 0.022 0.000 1.240 137 I HN 0.691 nan 8.210 nan 0.000 0.423 138 A N 4.352 127.159 122.820 -0.021 0.000 2.318 138 A HA 0.602 4.925 4.320 0.005 0.000 0.317 138 A C -1.002 176.571 177.584 -0.019 0.000 1.159 138 A CA -0.653 51.370 52.037 -0.023 0.000 0.799 138 A CB 0.651 19.638 19.000 -0.023 0.000 1.194 138 A HN 0.620 nan 8.150 nan 0.000 0.479 139 D N 2.042 122.429 120.400 -0.022 0.000 2.348 139 D HA 0.449 5.092 4.640 0.005 0.000 0.253 139 D C 0.128 176.410 176.300 -0.031 0.000 1.161 139 D CA 0.672 54.654 54.000 -0.029 0.000 0.876 139 D CB 1.527 42.302 40.800 -0.042 0.000 1.160 139 D HN 0.612 nan 8.370 nan 0.000 0.459 140 A N 2.853 125.653 122.820 -0.033 0.000 2.280 140 A HA 0.479 4.802 4.320 0.005 0.000 0.320 140 A C -0.349 177.208 177.584 -0.045 0.000 1.366 140 A CA -0.645 51.372 52.037 -0.033 0.000 0.938 140 A CB 0.491 19.473 19.000 -0.031 0.000 1.157 140 A HN 0.344 nan 8.150 nan 0.000 0.536 141 V N 4.730 124.611 119.914 -0.055 0.000 2.398 141 V HA 0.391 4.513 4.120 0.005 0.000 0.286 141 V C -0.356 175.722 176.094 -0.027 0.000 1.026 141 V CA -0.506 61.732 62.300 -0.102 0.000 0.868 141 V CB 1.237 32.886 31.823 -0.291 0.000 0.982 141 V HN 0.690 nan 8.190 nan 0.000 0.443 142 I N 4.376 124.941 120.570 -0.009 0.000 2.433 142 I HA 0.538 4.711 4.170 0.005 0.000 0.292 142 I C 0.286 176.445 176.117 0.069 0.000 1.001 142 I CA -0.066 61.273 61.300 0.065 0.000 1.119 142 I CB 2.019 40.070 38.000 0.085 0.000 1.289 142 I HN 0.757 nan 8.210 nan 0.000 0.438 143 S N 4.968 120.750 115.700 0.137 0.000 2.568 143 S HA 0.466 4.939 4.470 0.005 0.000 0.302 143 S C 0.730 175.394 174.600 0.107 0.000 1.082 143 S CA -0.825 57.444 58.200 0.116 0.000 1.009 143 S CB 2.834 66.139 63.200 0.176 0.000 1.069 143 S HN 0.647 nan 8.310 nan 0.000 0.500 144 K N 1.276 121.717 120.400 0.069 0.000 2.097 144 K HA -0.146 4.177 4.320 0.005 0.000 0.206 144 K C 2.019 178.639 176.600 0.033 0.000 1.049 144 K CA 1.495 57.809 56.287 0.046 0.000 0.933 144 K CB -0.235 32.281 32.500 0.025 0.000 0.717 144 K HN 0.738 nan 8.250 nan 0.000 0.442 145 K N 0.177 120.596 120.400 0.032 0.000 2.009 145 K HA -0.156 4.167 4.320 0.005 0.000 0.210 145 K C 1.930 178.514 176.600 -0.027 0.000 1.049 145 K CA 1.506 57.792 56.287 -0.001 0.000 0.929 145 K CB -0.230 32.271 32.500 0.002 0.000 0.714 145 K HN 0.190 nan 8.250 nan 0.000 0.440 146 A N 0.330 123.160 122.820 0.017 0.000 1.969 146 A HA -0.093 4.230 4.320 0.005 0.000 0.218 146 A C 2.099 179.715 177.584 0.052 0.000 1.169 146 A CA 1.916 53.952 52.037 -0.002 0.000 0.635 146 A CB -0.437 18.610 19.000 0.078 0.000 0.810 146 A HN 0.395 nan 8.150 nan 0.000 0.445 147 S N -0.095 115.670 115.700 0.109 0.000 2.387 147 S HA -0.099 4.374 4.470 0.005 0.000 0.226 147 S C 1.913 176.523 174.600 0.017 0.000 1.026 147 S CA 1.357 59.644 58.200 0.144 0.000 0.972 147 S CB -0.199 63.090 63.200 0.149 0.000 0.814 147 S HN 0.866 nan 8.310 nan 0.000 0.477 148 E N 2.993 123.188 120.200 -0.007 0.000 2.047 148 E HA -0.231 4.122 4.350 0.005 0.000 0.191 148 E C 1.927 178.522 176.600 -0.010 0.000 0.987 148 E CA 1.482 57.870 56.400 -0.019 0.000 0.799 148 E CB -0.430 29.262 29.700 -0.013 0.000 0.752 148 E HN 0.614 nan 8.360 nan 0.000 0.449 149 R N -0.025 120.442 120.500 -0.055 0.000 2.092 149 R HA -0.011 4.332 4.340 0.005 0.000 0.231 149 R C 2.322 178.674 176.300 0.087 0.000 1.119 149 R CA 1.422 57.476 56.100 -0.078 0.000 0.970 149 R CB -0.817 29.211 30.300 -0.453 0.000 0.864 149 R HN 0.269 nan 8.270 nan 0.000 0.440 150 I N 1.611 122.235 120.570 0.090 0.000 2.353 150 I HA 0.038 4.211 4.170 0.005 0.000 0.248 150 I C 2.171 178.354 176.117 0.110 0.000 1.119 150 I CA 1.378 62.789 61.300 0.185 0.000 1.417 150 I CB -0.540 37.591 38.000 0.219 0.000 1.078 150 I HN 0.321 nan 8.210 nan 0.000 0.421 151 G N -0.117 108.704 108.800 0.036 0.000 2.421 151 G HA2 -0.299 3.664 3.960 0.005 0.000 0.216 151 G HA3 -0.299 3.664 3.960 0.005 0.000 0.216 151 G C 1.915 176.767 174.900 -0.080 0.000 1.171 151 G CA 0.803 45.869 45.100 -0.056 0.000 0.775 151 G HN 0.325 nan 8.290 nan 0.000 0.543 152 R N 0.409 120.898 120.500 -0.018 0.000 2.091 152 R HA -0.021 4.322 4.340 0.005 0.000 0.238 152 R C 2.868 179.150 176.300 -0.029 0.000 1.136 152 R CA 1.469 57.568 56.100 -0.002 0.000 0.959 152 R CB -0.311 30.068 30.300 0.132 0.000 0.856 152 R HN 0.325 nan 8.270 nan 0.000 0.437 153 A N 0.201 123.057 122.820 0.060 0.000 1.930 153 A HA -0.031 4.291 4.320 0.005 0.000 0.217 153 A C 2.238 179.815 177.584 -0.011 0.000 1.175 153 A CA 1.469 53.545 52.037 0.066 0.000 0.627 153 A CB -0.530 18.549 19.000 0.131 0.000 0.815 153 A HN 0.496 nan 8.150 nan 0.000 0.443 154 A N -0.520 122.279 122.820 -0.034 0.000 1.968 154 A HA 0.115 4.437 4.320 0.005 0.000 0.217 154 A C 2.095 179.592 177.584 -0.143 0.000 1.169 154 A CA 1.188 53.194 52.037 -0.051 0.000 0.638 154 A CB -0.468 18.524 19.000 -0.014 0.000 0.812 154 A HN 0.434 nan 8.150 nan 0.000 0.446 155 L N -0.795 120.242 121.223 -0.310 0.000 2.141 155 L HA -0.128 4.215 4.340 0.005 0.000 0.209 155 L C 2.783 179.318 176.870 -0.560 0.000 1.094 155 L CA 0.919 55.397 54.840 -0.604 0.000 0.763 155 L CB -0.326 41.010 42.059 -1.205 0.000 0.908 155 L HN 0.321 nan 8.230 nan 0.000 0.437 156 R N -0.268 120.023 120.500 -0.350 0.000 2.092 156 R HA -0.096 4.247 4.340 0.005 0.000 0.231 156 R C 2.173 178.476 176.300 0.004 0.000 1.119 156 R CA 1.040 57.117 56.100 -0.039 0.000 0.970 156 R CB -0.282 30.069 30.300 0.085 0.000 0.864 156 R HN 0.283 nan 8.270 nan 0.000 0.440 157 I N 1.082 121.642 120.570 -0.017 0.000 2.142 157 I HA -0.217 3.956 4.170 0.005 0.000 0.240 157 I C 2.595 178.720 176.117 0.014 0.000 1.078 157 I CA 1.437 62.747 61.300 0.017 0.000 1.343 157 I CB -1.480 36.530 38.000 0.017 0.000 1.046 157 I HN 0.095 nan 8.210 nan 0.000 0.405 158 A N 0.129 122.938 122.820 -0.017 0.000 1.940 158 A HA -0.249 4.074 4.320 0.005 0.000 0.219 158 A C 2.351 179.949 177.584 0.023 0.000 1.176 158 A CA 1.834 53.872 52.037 0.000 0.000 0.631 158 A CB -0.729 18.256 19.000 -0.025 0.000 0.814 158 A HN 0.524 nan 8.150 nan 0.000 0.446 159 E N -0.802 119.415 120.200 0.029 0.000 2.150 159 E HA -0.100 4.253 4.350 0.005 0.000 0.193 159 E C 1.574 178.222 176.600 0.080 0.000 0.985 159 E CA 0.817 57.272 56.400 0.092 0.000 0.814 159 E CB -0.228 29.585 29.700 0.188 0.000 0.752 159 E HN 0.535 nan 8.360 nan 0.000 0.466 160 G N 0.423 109.263 108.800 0.067 0.000 3.448 160 G HA2 0.123 4.086 3.960 0.005 0.000 0.261 160 G HA3 0.123 4.086 3.960 0.005 0.000 0.261 160 G C 0.015 174.944 174.900 0.048 0.000 1.173 160 G CA -0.358 44.778 45.100 0.059 0.000 0.835 160 G HN -0.048 nan 8.290 nan 0.000 0.534 161 R N -0.643 119.885 120.500 0.046 0.000 2.750 161 R HA 0.346 4.689 4.340 0.005 0.000 0.281 161 R C -1.831 174.493 176.300 0.040 0.000 0.972 161 R CA -1.779 54.346 56.100 0.042 0.000 0.912 161 R CB 2.193 32.519 30.300 0.044 0.000 1.187 161 R HN -0.156 nan 8.270 nan 0.000 0.464 162 P HA -0.197 nan 4.420 nan 0.000 0.216 162 P C 0.692 178.012 177.300 0.034 0.000 1.154 162 P CA 1.298 64.417 63.100 0.032 0.000 0.865 162 P CB 0.290 32.007 31.700 0.028 0.000 0.789 163 R N -0.508 120.015 120.500 0.038 0.000 2.148 163 R HA 0.040 4.382 4.340 0.005 0.000 0.223 163 R C 0.703 177.028 176.300 0.042 0.000 1.088 163 R CA 0.463 56.587 56.100 0.040 0.000 0.985 163 R CB -0.562 29.767 30.300 0.048 0.000 0.880 163 R HN 0.258 nan 8.270 nan 0.000 0.451 164 K N 1.292 121.718 120.400 0.044 0.000 3.257 164 K HA -0.129 4.193 4.320 0.005 0.000 0.270 164 K C -0.862 175.761 176.600 0.038 0.000 0.984 164 K CA 0.856 57.169 56.287 0.043 0.000 0.739 164 K CB -1.625 30.902 32.500 0.045 0.000 1.351 164 K HN 0.186 nan 8.250 nan 0.000 0.463 165 T N 1.000 115.583 114.554 0.048 0.000 2.879 165 T HA 0.506 4.859 4.350 0.005 0.000 0.290 165 T C -0.909 173.835 174.700 0.072 0.000 0.993 165 T CA -0.780 61.351 62.100 0.052 0.000 0.975 165 T CB 1.626 70.547 68.868 0.087 0.000 0.981 165 T HN 0.253 nan 8.240 nan 0.000 0.439 166 L N 3.510 124.745 121.223 0.020 0.000 2.341 166 L HA 0.620 4.963 4.340 0.005 0.000 0.278 166 L C -1.160 175.706 176.870 -0.007 0.000 1.005 166 L CA -0.443 54.418 54.840 0.036 0.000 0.818 166 L CB 1.196 43.241 42.059 -0.023 0.000 1.259 166 L HN 0.664 nan 8.230 nan 0.000 0.418 167 H N 4.673 123.797 119.070 0.091 0.000 2.467 167 H HA 0.535 5.094 4.556 0.004 0.000 0.326 167 H C -0.607 174.772 175.328 0.085 0.000 1.094 167 H CA -0.100 56.013 56.048 0.108 0.000 1.253 167 H CB 1.377 31.234 29.762 0.158 0.000 1.439 167 H HN 0.529 nan 8.280 nan 0.000 0.479 168 I N 2.953 123.631 120.570 0.180 0.000 2.287 168 I HA 0.306 4.479 4.170 0.005 0.000 0.290 168 I C 0.108 176.422 176.117 0.328 0.000 1.069 168 I CA -0.566 60.857 61.300 0.205 0.000 1.237 168 I CB 0.626 38.676 38.000 0.083 0.000 1.418 168 I HN 0.571 nan 8.210 nan 0.000 0.481 169 A N 7.727 130.713 122.820 0.277 0.000 2.269 169 A HA 0.550 4.873 4.320 0.005 0.000 0.302 169 A C -0.194 177.529 177.584 0.232 0.000 1.266 169 A CA -0.208 51.939 52.037 0.183 0.000 0.894 169 A CB -0.042 18.979 19.000 0.035 0.000 1.147 169 A HN 0.838 nan 8.150 nan 0.000 0.537 170 H N 0.420 119.561 119.070 0.119 0.000 2.960 170 H HA 0.564 5.121 4.556 0.003 0.000 0.338 170 H C -1.365 173.999 175.328 0.060 0.000 1.261 170 H CA -1.145 54.974 56.048 0.118 0.000 1.136 170 H CB 1.312 31.203 29.762 0.214 0.000 1.875 170 H HN 0.448 nan 8.280 nan 0.000 0.550 171 K N 0.450 120.915 120.400 0.107 0.000 3.202 171 K HA 0.401 4.724 4.320 0.005 0.000 0.206 171 K C 0.447 177.146 176.600 0.166 0.000 1.142 171 K CA -0.050 56.261 56.287 0.040 0.000 0.979 171 K CB 1.124 33.625 32.500 0.003 0.000 0.863 171 K HN 0.589 nan 8.250 nan 0.000 0.479 172 A N 1.418 124.489 122.820 0.419 0.000 2.168 172 A HA -0.150 4.173 4.320 0.005 0.000 0.215 172 A C 1.835 179.518 177.584 0.165 0.000 1.152 172 A CA 1.102 53.303 52.037 0.273 0.000 0.716 172 A CB -0.325 18.808 19.000 0.222 0.000 0.794 172 A HN 0.506 nan 8.150 nan 0.000 0.465 173 N N 0.540 119.328 118.700 0.146 0.000 2.270 173 N HA -0.117 4.626 4.740 0.005 0.000 0.181 173 N C 1.295 176.837 175.510 0.054 0.000 1.016 173 N CA 2.056 55.157 53.050 0.085 0.000 0.870 173 N CB -0.705 37.820 38.487 0.063 0.000 0.979 173 N HN 0.649 nan 8.380 nan 0.000 0.431 174 V N -3.276 116.666 119.914 0.046 0.000 3.621 174 V HA 0.402 4.525 4.120 0.005 0.000 0.263 174 V C 0.944 177.058 176.094 0.032 0.000 1.272 174 V CA 0.036 62.354 62.300 0.030 0.000 1.080 174 V CB -0.244 31.589 31.823 0.016 0.000 0.816 174 V HN 0.049 nan 8.190 nan 0.000 0.451 175 L N 2.178 123.429 121.223 0.047 0.000 2.732 175 L HA 0.434 4.777 4.340 0.005 0.000 0.246 175 L C -1.593 175.311 176.870 0.056 0.000 1.407 175 L CA -1.164 53.702 54.840 0.043 0.000 0.861 175 L CB 1.672 43.753 42.059 0.037 0.000 1.161 175 L HN 0.068 nan 8.230 nan 0.000 0.510 176 P HA -0.147 nan 4.420 nan 0.000 0.222 176 P C 1.406 178.730 177.300 0.041 0.000 1.147 176 P CA 1.156 64.285 63.100 0.048 0.000 0.790 176 P CB 0.596 32.318 31.700 0.036 0.000 0.780 177 L N -0.481 120.763 121.223 0.034 0.000 2.084 177 L HA -0.048 4.295 4.340 0.005 0.000 0.202 177 L C 2.885 179.777 176.870 0.038 0.000 1.074 177 L CA 2.165 57.022 54.840 0.029 0.000 0.757 177 L CB -1.576 40.493 42.059 0.018 0.000 0.918 177 L HN 0.105 nan 8.230 nan 0.000 0.444 178 T N -3.440 111.137 114.554 0.039 0.000 2.706 178 T HA -0.125 4.227 4.350 0.005 0.000 0.255 178 T C 1.857 176.608 174.700 0.086 0.000 1.048 178 T CA 0.441 62.569 62.100 0.045 0.000 1.153 178 T CB -0.302 68.577 68.868 0.019 0.000 0.865 178 T HN 0.101 nan 8.240 nan 0.000 0.414 179 Q N 1.125 120.979 119.800 0.090 0.000 2.167 179 Q HA 0.062 4.405 4.340 0.005 0.000 0.202 179 Q C 2.631 178.741 176.000 0.183 0.000 0.970 179 Q CA 1.615 57.511 55.803 0.155 0.000 0.855 179 Q CB -0.981 27.848 28.738 0.152 0.000 0.911 179 Q HN 0.742 nan 8.270 nan 0.000 0.438 180 G N 1.165 110.030 108.800 0.108 0.000 2.402 180 G HA2 -0.202 3.761 3.960 0.005 0.000 0.216 180 G HA3 -0.202 3.761 3.960 0.005 0.000 0.216 180 G C 1.485 176.412 174.900 0.046 0.000 1.162 180 G CA 0.211 45.344 45.100 0.055 0.000 0.777 180 G HN 0.272 nan 8.290 nan 0.000 0.539 181 L N -0.609 120.658 121.223 0.073 0.000 2.017 181 L HA -0.039 4.304 4.340 0.005 0.000 0.208 181 L C 2.578 179.502 176.870 0.090 0.000 1.073 181 L CA 1.670 56.549 54.840 0.066 0.000 0.745 181 L CB -0.338 41.766 42.059 0.074 0.000 0.894 181 L HN 0.292 nan 8.230 nan 0.000 0.432 182 F N 0.171 120.118 119.950 -0.005 0.000 2.069 182 F HA -0.294 4.236 4.527 0.005 0.000 0.298 182 F C 2.325 178.109 175.800 -0.027 0.000 1.113 182 F CA 1.669 59.668 58.000 -0.001 0.000 1.214 182 F CB -0.395 38.617 39.000 0.020 0.000 0.978 182 F HN -0.029 nan 8.300 nan 0.000 0.474 183 L N 0.111 121.294 121.223 -0.066 0.000 1.989 183 L HA -0.248 4.095 4.340 0.005 0.000 0.211 183 L C 2.035 178.766 176.870 -0.231 0.000 1.071 183 L CA 2.250 56.945 54.840 -0.242 0.000 0.749 183 L CB -0.852 41.033 42.059 -0.289 0.000 0.890 183 L HN 0.159 nan 8.230 nan 0.000 0.431 184 D N -0.875 119.442 120.400 -0.139 0.000 2.144 184 D HA -0.147 4.496 4.640 0.005 0.000 0.199 184 D C 2.034 178.269 176.300 -0.109 0.000 0.984 184 D CA 1.661 55.600 54.000 -0.102 0.000 0.834 184 D CB -0.152 40.614 40.800 -0.056 0.000 0.955 184 D HN 0.360 nan 8.370 nan 0.000 0.465 185 T N 0.660 115.140 114.554 -0.125 0.000 2.701 185 T HA -0.083 4.270 4.350 0.005 0.000 0.263 185 T C 2.312 176.916 174.700 -0.159 0.000 1.040 185 T CA 0.850 62.881 62.100 -0.115 0.000 1.147 185 T CB -0.426 68.389 68.868 -0.089 0.000 0.865 185 T HN -0.031 nan 8.240 nan 0.000 0.426 186 V N 1.550 121.288 119.914 -0.294 0.000 2.392 186 V HA -0.187 3.935 4.120 0.005 0.000 0.249 186 V C 2.425 178.416 176.094 -0.172 0.000 1.059 186 V CA 1.586 63.711 62.300 -0.292 0.000 1.051 186 V CB -0.556 30.959 31.823 -0.513 0.000 0.658 186 V HN 0.458 nan 8.190 nan 0.000 0.455 187 K N -0.565 119.739 120.400 -0.159 0.000 2.097 187 K HA -0.140 4.183 4.320 0.005 0.000 0.205 187 K C 2.271 178.841 176.600 -0.050 0.000 1.050 187 K CA 1.075 57.304 56.287 -0.095 0.000 0.938 187 K CB -0.121 32.322 32.500 -0.095 0.000 0.718 187 K HN 0.395 nan 8.250 nan 0.000 0.442 188 E N 0.369 120.539 120.200 -0.049 0.000 2.047 188 E HA -0.151 4.202 4.350 0.005 0.000 0.191 188 E C 2.195 178.802 176.600 0.012 0.000 0.987 188 E CA 1.540 57.929 56.400 -0.019 0.000 0.799 188 E CB -0.292 29.395 29.700 -0.023 0.000 0.752 188 E HN 0.252 nan 8.360 nan 0.000 0.449 189 V N -0.540 119.384 119.914 0.017 0.000 2.515 189 V HA -0.072 4.051 4.120 0.005 0.000 0.250 189 V C 2.334 178.539 176.094 0.184 0.000 1.058 189 V CA 1.764 64.118 62.300 0.090 0.000 1.064 189 V CB -1.051 30.825 31.823 0.088 0.000 0.675 189 V HN 0.139 nan 8.190 nan 0.000 0.461 190 A N 0.544 123.425 122.820 0.103 0.000 2.024 190 A HA -0.212 4.111 4.320 0.005 0.000 0.220 190 A C 2.249 179.927 177.584 0.156 0.000 1.164 190 A CA 2.117 54.233 52.037 0.132 0.000 0.643 190 A CB -0.667 18.345 19.000 0.020 0.000 0.806 190 A HN 0.658 nan 8.150 nan 0.000 0.451 191 K N -0.585 119.868 120.400 0.089 0.000 2.211 191 K HA -0.150 4.173 4.320 0.005 0.000 0.204 191 K C 0.829 177.451 176.600 0.038 0.000 1.047 191 K CA 1.326 57.644 56.287 0.052 0.000 0.935 191 K CB -0.152 32.360 32.500 0.021 0.000 0.728 191 K HN 0.327 nan 8.250 nan 0.000 0.452 192 D N -0.646 119.788 120.400 0.057 0.000 2.363 192 D HA -0.004 4.638 4.640 0.005 0.000 0.220 192 D C -0.507 175.579 176.300 -0.356 0.000 0.994 192 D CA 0.634 54.558 54.000 -0.126 0.000 0.890 192 D CB 0.230 40.938 40.800 -0.153 0.000 0.906 192 D HN 0.052 nan 8.370 nan 0.000 0.530 193 F N 0.133 120.080 119.950 -0.004 0.000 2.523 193 F HA 0.263 4.793 4.527 0.005 0.000 0.322 193 F C -1.529 174.269 175.800 -0.003 0.000 1.361 193 F CA -1.588 56.412 58.000 -0.000 0.000 1.151 193 F CB 1.638 40.640 39.000 0.003 0.000 1.391 193 F HN -0.149 nan 8.300 nan 0.000 0.566 194 P HA -0.126 nan 4.420 nan 0.000 0.226 194 P C 1.433 178.769 177.300 0.061 0.000 1.153 194 P CA 0.886 64.019 63.100 0.056 0.000 0.777 194 P CB 0.549 32.259 31.700 0.016 0.000 0.794 195 L N -0.948 120.324 121.223 0.082 0.000 2.492 195 L HA 0.051 4.394 4.340 0.005 0.000 0.223 195 L C 1.004 177.922 176.870 0.079 0.000 1.132 195 L CA 0.556 55.439 54.840 0.072 0.000 0.850 195 L CB -0.623 41.481 42.059 0.076 0.000 0.966 195 L HN -0.233 nan 8.230 nan 0.000 0.454 196 V N 0.346 120.321 119.914 0.102 0.000 2.394 196 V HA 0.248 4.371 4.120 0.005 0.000 0.282 196 V C 0.102 176.219 176.094 0.038 0.000 1.031 196 V CA -0.940 61.403 62.300 0.071 0.000 0.881 196 V CB 1.491 33.356 31.823 0.070 0.000 0.982 196 V HN 0.208 nan 8.190 nan 0.000 0.451 197 N N 4.569 123.280 118.700 0.017 0.000 2.405 197 N HA 0.256 4.999 4.740 0.005 0.000 0.260 197 N C -0.853 174.631 175.510 -0.042 0.000 1.152 197 N CA 0.018 53.064 53.050 -0.007 0.000 0.948 197 N CB 0.891 39.374 38.487 -0.006 0.000 1.111 197 N HN 0.409 nan 8.380 nan 0.000 0.485 198 V N 3.839 123.722 119.914 -0.053 0.000 2.384 198 V HA 0.388 4.511 4.120 0.005 0.000 0.287 198 V C -0.049 175.973 176.094 -0.120 0.000 1.020 198 V CA -0.715 61.533 62.300 -0.086 0.000 0.850 198 V CB 1.212 33.002 31.823 -0.056 0.000 0.987 198 V HN 0.606 nan 8.190 nan 0.000 0.436 199 Q N 2.401 122.067 119.800 -0.224 0.000 2.387 199 Q HA 0.570 4.913 4.340 0.005 0.000 0.273 199 Q C -1.306 174.639 176.000 -0.090 0.000 1.089 199 Q CA -0.906 54.774 55.803 -0.205 0.000 0.824 199 Q CB 2.724 31.250 28.738 -0.354 0.000 1.367 199 Q HN 0.963 nan 8.270 nan 0.000 0.443 200 D N 0.513 120.935 120.400 0.038 0.000 2.198 200 D HA 0.690 5.333 4.640 0.005 0.000 0.247 200 D C -0.922 175.544 176.300 0.278 0.000 1.010 200 D CA -0.608 53.495 54.000 0.172 0.000 0.880 200 D CB 1.699 42.566 40.800 0.113 0.000 1.209 200 D HN 0.450 nan 8.370 nan 0.000 0.451 201 I N 0.990 121.767 120.570 0.345 0.000 2.680 201 I HA 0.229 4.402 4.170 0.005 0.000 0.291 201 I C -1.243 174.813 176.117 -0.102 0.000 1.244 201 I CA -1.181 60.234 61.300 0.192 0.000 1.042 201 I CB 1.410 39.560 38.000 0.251 0.000 1.277 201 I HN 0.374 nan 8.210 nan 0.000 0.423 202 I N 7.669 128.113 120.570 -0.210 0.000 2.668 202 I HA -0.024 4.149 4.170 0.005 0.000 0.285 202 I C 1.483 177.483 176.117 -0.196 0.000 1.168 202 I CA 0.522 61.606 61.300 -0.359 0.000 1.424 202 I CB 0.824 38.722 38.000 -0.171 0.000 1.377 202 I HN 0.535 nan 8.210 nan 0.000 0.560 203 V N 6.488 126.280 119.914 -0.204 0.000 2.453 203 V HA -0.271 3.852 4.120 0.005 0.000 0.252 203 V C 1.931 177.975 176.094 -0.083 0.000 1.068 203 V CA 2.128 64.360 62.300 -0.114 0.000 1.070 203 V CB -0.300 31.467 31.823 -0.093 0.000 0.664 203 V HN 0.767 nan 8.190 nan 0.000 0.461 204 D N 0.171 120.526 120.400 -0.075 0.000 2.104 204 D HA -0.170 4.473 4.640 0.005 0.000 0.194 204 D C 1.874 178.156 176.300 -0.030 0.000 0.994 204 D CA 1.680 55.652 54.000 -0.047 0.000 0.830 204 D CB -0.368 40.408 40.800 -0.040 0.000 0.959 204 D HN 0.494 nan 8.370 nan 0.000 0.452 205 N N 0.551 119.237 118.700 -0.024 0.000 2.244 205 N HA -0.115 4.628 4.740 0.005 0.000 0.183 205 N C 2.002 177.526 175.510 0.023 0.000 1.016 205 N CA 0.406 53.459 53.050 0.006 0.000 0.866 205 N CB -0.810 37.690 38.487 0.022 0.000 0.980 205 N HN 0.268 nan 8.380 nan 0.000 0.430 206 C N 1.030 120.324 119.300 -0.010 0.000 2.446 206 C HA 0.149 4.611 4.460 0.005 0.000 0.277 206 C C 2.766 177.717 174.990 -0.065 0.000 1.275 206 C CA 1.021 60.007 59.018 -0.053 0.000 1.727 206 C CB -1.183 26.456 27.740 -0.168 0.000 2.010 206 C HN 0.452 nan 8.230 nan 0.000 0.486 207 A N 0.285 123.070 122.820 -0.059 0.000 1.883 207 A HA -0.170 4.153 4.320 0.005 0.000 0.217 207 A C 2.320 179.900 177.584 -0.006 0.000 1.186 207 A CA 2.828 54.840 52.037 -0.042 0.000 0.624 207 A CB -1.492 17.484 19.000 -0.040 0.000 0.822 207 A HN 0.643 nan 8.150 nan 0.000 0.444 208 T N -0.146 114.411 114.554 0.005 0.000 2.720 208 T HA -0.156 4.197 4.350 0.005 0.000 0.268 208 T C 2.060 176.784 174.700 0.040 0.000 1.037 208 T CA 1.580 63.690 62.100 0.018 0.000 1.144 208 T CB -0.247 68.630 68.868 0.015 0.000 0.864 208 T HN 0.435 nan 8.240 nan 0.000 0.444 209 Q N 0.574 120.419 119.800 0.076 0.000 2.167 209 Q HA 0.144 4.487 4.340 0.005 0.000 0.202 209 Q C 2.431 178.535 176.000 0.174 0.000 0.970 209 Q CA 0.805 56.683 55.803 0.125 0.000 0.855 209 Q CB -0.570 28.290 28.738 0.204 0.000 0.911 209 Q HN 0.500 nan 8.270 nan 0.000 0.438 210 L N -0.171 121.149 121.223 0.163 0.000 2.191 210 L HA -0.147 4.196 4.340 0.005 0.000 0.212 210 L C 2.218 179.129 176.870 0.068 0.000 1.103 210 L CA 0.584 55.499 54.840 0.125 0.000 0.769 210 L CB -0.249 41.818 42.059 0.014 0.000 0.908 210 L HN 0.031 nan 8.230 nan 0.000 0.438 211 V N -0.861 119.080 119.914 0.044 0.000 2.346 211 V HA -0.229 3.894 4.120 0.005 0.000 0.244 211 V C 2.286 178.395 176.094 0.025 0.000 1.037 211 V CA 1.619 63.935 62.300 0.026 0.000 1.029 211 V CB -0.286 31.546 31.823 0.015 0.000 0.663 211 V HN 0.355 nan 8.190 nan 0.000 0.454 212 M N -0.946 118.670 119.600 0.027 0.000 2.193 212 M HA 0.061 4.544 4.480 0.005 0.000 0.265 212 M C 0.965 177.270 176.300 0.008 0.000 1.071 212 M CA 1.463 56.772 55.300 0.015 0.000 1.140 212 M CB 0.168 32.775 32.600 0.011 0.000 1.369 212 M HN 0.077 nan 8.290 nan 0.000 0.423 213 R N 0.110 120.616 120.500 0.010 0.000 2.687 213 R HA 0.207 4.550 4.340 0.005 0.000 0.264 213 R C -2.152 174.141 176.300 -0.013 0.000 1.715 213 R CA -0.957 55.131 56.100 -0.021 0.000 1.633 213 R CB 0.992 31.255 30.300 -0.062 0.000 1.353 213 R HN 0.024 nan 8.270 nan 0.000 0.653 214 P HA -0.173 nan 4.420 nan 0.000 0.223 214 P C 0.856 178.195 177.300 0.064 0.000 1.151 214 P CA 1.044 64.207 63.100 0.105 0.000 0.787 214 P CB 0.358 32.107 31.700 0.081 0.000 0.788 215 E N 1.689 121.888 120.200 -0.003 0.000 2.409 215 E HA -0.185 4.168 4.350 0.005 0.000 0.198 215 E C 1.691 178.249 176.600 -0.071 0.000 1.024 215 E CA 0.659 57.049 56.400 -0.016 0.000 0.861 215 E CB -0.732 28.958 29.700 -0.016 0.000 0.788 215 E HN 0.415 nan 8.360 nan 0.000 0.521 216 R N -0.402 119.976 120.500 -0.203 0.000 2.313 216 R HA 0.077 4.420 4.340 0.005 0.000 0.199 216 R C -0.231 175.829 176.300 -0.401 0.000 0.958 216 R CA 0.060 55.965 56.100 -0.325 0.000 1.047 216 R CB -0.236 29.813 30.300 -0.419 0.000 0.955 216 R HN -0.020 nan 8.270 nan 0.000 0.481 217 Y N -0.009 120.276 120.300 -0.026 0.000 2.360 217 Y HA 0.284 4.837 4.550 0.006 0.000 0.337 217 Y C 0.322 176.242 175.900 0.034 0.000 1.039 217 Y CA -1.472 56.618 58.100 -0.017 0.000 1.109 217 Y CB 1.770 40.180 38.460 -0.083 0.000 1.201 217 Y HN -0.079 nan 8.280 nan 0.000 0.458 218 D N 0.687 121.234 120.400 0.245 0.000 2.733 218 D HA 0.163 4.806 4.640 0.005 0.000 0.262 218 D C -0.734 175.653 176.300 0.144 0.000 1.497 218 D CA 0.659 54.753 54.000 0.156 0.000 1.101 218 D CB 0.352 41.226 40.800 0.122 0.000 1.014 218 D HN 0.178 nan 8.370 nan 0.000 0.319 219 V N 1.819 121.818 119.914 0.141 0.000 2.435 219 V HA 0.412 4.535 4.120 0.005 0.000 0.290 219 V C -0.073 176.093 176.094 0.120 0.000 1.030 219 V CA -0.590 61.770 62.300 0.099 0.000 0.881 219 V CB 1.559 33.418 31.823 0.059 0.000 0.983 219 V HN 0.178 nan 8.190 nan 0.000 0.445 220 I N 4.813 125.424 120.570 0.068 0.000 2.378 220 I HA 0.467 4.640 4.170 0.005 0.000 0.291 220 I C -0.409 175.746 176.117 0.063 0.000 0.992 220 I CA -0.731 60.602 61.300 0.054 0.000 1.154 220 I CB 1.955 39.910 38.000 -0.074 0.000 1.315 220 I HN 0.376 nan 8.210 nan 0.000 0.448 221 V N 6.099 126.077 119.914 0.108 0.000 2.472 221 V HA 0.693 4.816 4.120 0.005 0.000 0.290 221 V C -0.251 175.990 176.094 0.246 0.000 1.037 221 V CA 0.310 62.704 62.300 0.156 0.000 0.908 221 V CB 1.908 33.820 31.823 0.148 0.000 0.985 221 V HN 0.897 nan 8.190 nan 0.000 0.454 222 T N 3.238 117.920 114.554 0.213 0.000 2.762 222 T HA 0.520 4.873 4.350 0.005 0.000 0.301 222 T C -0.303 174.278 174.700 -0.198 0.000 1.299 222 T CA 0.206 62.351 62.100 0.074 0.000 1.005 222 T CB 1.731 70.599 68.868 -0.000 0.000 1.377 222 T HN 1.066 nan 8.240 nan 0.000 0.504 223 T N 0.606 114.850 114.554 -0.517 0.000 2.816 223 T HA 0.418 4.771 4.350 0.005 0.000 0.282 223 T C 0.491 175.063 174.700 -0.213 0.000 0.993 223 T CA -0.685 61.122 62.100 -0.489 0.000 0.994 223 T CB -0.062 68.447 68.868 -0.599 0.000 1.025 223 T HN 0.826 nan 8.240 nan 0.000 0.529 224 N N 0.572 119.186 118.700 -0.143 0.000 2.503 224 N HA 0.327 5.069 4.740 0.005 0.000 0.267 224 N C -0.041 175.425 175.510 -0.074 0.000 1.214 224 N CA -0.935 52.066 53.050 -0.080 0.000 0.959 224 N CB 0.561 39.022 38.487 -0.044 0.000 1.142 224 N HN 0.580 nan 8.380 nan 0.000 0.455 225 L N -1.298 119.891 121.223 -0.056 0.000 2.590 225 L HA -0.273 4.070 4.340 0.005 0.000 0.437 225 L C 1.290 178.128 176.870 -0.054 0.000 0.699 225 L CA 1.036 55.847 54.840 -0.049 0.000 3.223 225 L CB -1.359 40.672 42.059 -0.047 0.000 0.615 225 L HN 0.618 nan 8.230 nan 0.000 0.771 226 L N -0.214 120.967 121.223 -0.069 0.000 2.131 226 L HA 0.202 4.545 4.340 0.005 0.000 0.206 226 L C 2.400 179.231 176.870 -0.065 0.000 1.087 226 L CA 2.327 57.125 54.840 -0.070 0.000 0.767 226 L CB -1.217 40.790 42.059 -0.086 0.000 0.917 226 L HN 0.418 nan 8.230 nan 0.000 0.441 227 G N -0.754 108.007 108.800 -0.065 0.000 2.459 227 G HA2 -0.282 3.681 3.960 0.005 0.000 0.217 227 G HA3 -0.282 3.681 3.960 0.005 0.000 0.217 227 G C 1.313 176.187 174.900 -0.044 0.000 1.183 227 G CA 0.903 45.972 45.100 -0.051 0.000 0.776 227 G HN 0.312 nan 8.290 nan 0.000 0.552 228 D N 0.360 120.735 120.400 -0.041 0.000 2.117 228 D HA -0.081 4.562 4.640 0.005 0.000 0.197 228 D C 2.414 178.694 176.300 -0.034 0.000 0.987 228 D CA 0.198 54.178 54.000 -0.034 0.000 0.829 228 D CB -0.154 40.627 40.800 -0.032 0.000 0.961 228 D HN 0.133 nan 8.370 nan 0.000 0.460 229 I N 0.917 121.464 120.570 -0.038 0.000 2.208 229 I HA -0.218 3.955 4.170 0.005 0.000 0.245 229 I C 2.300 178.393 176.117 -0.040 0.000 1.097 229 I CA 0.936 62.213 61.300 -0.037 0.000 1.363 229 I CB -0.546 37.431 38.000 -0.039 0.000 1.051 229 I HN 0.030 nan 8.210 nan 0.000 0.413 230 L N -0.493 120.699 121.223 -0.050 0.000 2.056 230 L HA -0.176 4.167 4.340 0.005 0.000 0.207 230 L C 2.557 179.398 176.870 -0.048 0.000 1.078 230 L CA 1.030 55.834 54.840 -0.061 0.000 0.749 230 L CB -0.701 41.306 42.059 -0.086 0.000 0.901 230 L HN 0.086 nan 8.230 nan 0.000 0.433 231 S N -0.350 115.327 115.700 -0.039 0.000 2.370 231 S HA -0.205 4.268 4.470 0.005 0.000 0.226 231 S C 1.593 176.182 174.600 -0.019 0.000 1.033 231 S CA 1.443 59.627 58.200 -0.027 0.000 1.011 231 S CB -0.274 62.912 63.200 -0.023 0.000 0.852 231 S HN 0.441 nan 8.310 nan 0.000 0.457 232 D N 0.972 121.360 120.400 -0.020 0.000 2.183 232 D HA 0.004 4.647 4.640 0.005 0.000 0.203 232 D C 1.914 178.206 176.300 -0.013 0.000 0.969 232 D CA 0.398 54.389 54.000 -0.015 0.000 0.842 232 D CB -0.186 40.604 40.800 -0.016 0.000 0.957 232 D HN 0.293 nan 8.370 nan 0.000 0.484 233 L N 0.831 122.042 121.223 -0.019 0.000 2.017 233 L HA -0.163 4.180 4.340 0.005 0.000 0.208 233 L C 2.353 179.217 176.870 -0.010 0.000 1.073 233 L CA 1.485 56.316 54.840 -0.016 0.000 0.745 233 L CB -0.195 41.849 42.059 -0.024 0.000 0.894 233 L HN -0.075 nan 8.230 nan 0.000 0.432 234 A N -0.102 122.711 122.820 -0.013 0.000 1.908 234 A HA -0.196 4.127 4.320 0.005 0.000 0.218 234 A C 2.409 179.995 177.584 0.004 0.000 1.181 234 A CA 1.728 53.763 52.037 -0.003 0.000 0.627 234 A CB -0.936 18.059 19.000 -0.008 0.000 0.818 234 A HN 0.605 nan 8.150 nan 0.000 0.445 235 A N -0.512 122.308 122.820 0.001 0.000 1.972 235 A HA 0.142 4.465 4.320 0.005 0.000 0.219 235 A C 2.360 179.948 177.584 0.006 0.000 1.169 235 A CA 1.782 53.822 52.037 0.006 0.000 0.635 235 A CB -1.297 17.706 19.000 0.005 0.000 0.810 235 A HN 0.737 nan 8.150 nan 0.000 0.446 236 G N 0.201 109.002 108.800 0.002 0.000 2.440 236 G HA2 -0.200 3.763 3.960 0.005 0.000 0.218 236 G HA3 -0.200 3.763 3.960 0.005 0.000 0.218 236 G C 1.468 176.371 174.900 0.005 0.000 1.154 236 G CA 1.115 46.216 45.100 0.002 0.000 0.767 236 G HN 0.481 nan 8.290 nan 0.000 0.552 237 L N 0.035 121.263 121.223 0.008 0.000 2.201 237 L HA 0.026 4.369 4.340 0.005 0.000 0.212 237 L C 2.677 179.555 176.870 0.013 0.000 1.105 237 L CA 0.546 55.393 54.840 0.012 0.000 0.775 237 L CB -0.270 41.799 42.059 0.017 0.000 0.913 237 L HN 0.162 nan 8.230 nan 0.000 0.440 238 M N -0.696 118.912 119.600 0.014 0.000 2.509 238 M HA 0.226 4.709 4.480 0.005 0.000 0.250 238 M C 1.304 177.612 176.300 0.014 0.000 1.132 238 M CA 0.809 56.118 55.300 0.016 0.000 1.080 238 M CB -0.265 32.346 32.600 0.019 0.000 1.408 238 M HN 0.368 nan 8.290 nan 0.000 0.484 239 G N 1.279 110.085 108.800 0.010 0.000 2.207 239 G HA2 0.080 4.043 3.960 0.005 0.000 0.216 239 G HA3 0.080 4.043 3.960 0.005 0.000 0.216 239 G C 0.420 175.323 174.900 0.004 0.000 1.053 239 G CA 0.241 45.345 45.100 0.006 0.000 0.764 239 G HN 0.943 nan 8.290 nan 0.000 0.495 240 G N -1.929 106.874 108.800 0.006 0.000 2.541 240 G HA2 0.151 4.113 3.960 0.005 0.000 0.686 240 G HA3 0.151 4.113 3.960 0.005 0.000 0.686 240 G C 0.452 175.361 174.900 0.015 0.000 1.286 240 G CA -0.172 44.931 45.100 0.006 0.000 0.894 240 G HN 1.091 nan 8.290 nan 0.000 0.575 241 L N 1.082 122.318 121.223 0.022 0.000 2.558 241 L HA 0.250 4.593 4.340 0.005 0.000 0.225 241 L C 2.784 179.697 176.870 0.072 0.000 1.128 241 L CA 0.938 55.801 54.840 0.038 0.000 0.868 241 L CB -0.153 41.929 42.059 0.038 0.000 1.006 241 L HN 0.830 nan 8.230 nan 0.000 0.454 242 G N 0.332 109.166 108.800 0.057 0.000 2.535 242 G HA2 -0.117 3.846 3.960 0.005 0.000 0.218 242 G HA3 -0.117 3.846 3.960 0.005 0.000 0.218 242 G C 1.286 176.240 174.900 0.090 0.000 1.122 242 G CA 0.500 45.639 45.100 0.065 0.000 0.769 242 G HN 0.383 nan 8.290 nan 0.000 0.549 243 L N -0.350 120.914 121.223 0.068 0.000 2.966 243 L HA 0.434 4.777 4.340 0.005 0.000 0.262 243 L C 1.130 178.033 176.870 0.056 0.000 1.165 243 L CA -0.420 54.454 54.840 0.057 0.000 0.978 243 L CB 0.585 42.666 42.059 0.037 0.000 1.337 243 L HN 0.106 nan 8.230 nan 0.000 0.563 244 A N 2.163 125.015 122.820 0.053 0.000 2.362 244 A HA 0.608 4.930 4.320 0.005 0.000 0.276 244 A C -2.369 175.223 177.584 0.013 0.000 1.153 244 A CA -1.022 51.033 52.037 0.031 0.000 0.813 244 A CB -0.120 18.894 19.000 0.023 0.000 1.081 244 A HN -0.100 nan 8.150 nan 0.000 0.507 245 P HA 0.518 nan 4.420 nan 0.000 0.283 245 P C -0.653 176.668 177.300 0.035 0.000 1.271 245 P CA -0.416 62.701 63.100 0.028 0.000 0.841 245 P CB 1.756 33.485 31.700 0.048 0.000 1.122 246 S N -0.975 114.758 115.700 0.055 0.000 2.556 246 S HA 0.814 5.287 4.470 0.005 0.000 0.271 246 S C -0.622 174.014 174.600 0.060 0.000 1.135 246 S CA -0.782 57.441 58.200 0.038 0.000 0.858 246 S CB 1.374 64.569 63.200 -0.008 0.000 1.114 246 S HN 0.640 nan 8.310 nan 0.000 0.468 247 G N 0.419 109.190 108.800 -0.048 0.000 2.519 247 G HA2 0.652 4.615 3.960 0.005 0.000 0.307 247 G HA3 0.652 4.615 3.960 0.005 0.000 0.307 247 G C -1.616 173.054 174.900 -0.384 0.000 1.266 247 G CA -1.014 43.869 45.100 -0.363 0.000 0.970 247 G HN 0.749 nan 8.290 nan 0.000 0.481 248 N N 0.187 118.566 118.700 -0.534 0.000 2.491 248 N HA 0.498 5.241 4.740 0.005 0.000 0.274 248 N C -1.004 174.196 175.510 -0.517 0.000 1.023 248 N CA -0.410 52.395 53.050 -0.407 0.000 0.902 248 N CB 2.216 40.529 38.487 -0.290 0.000 1.267 248 N HN 0.342 nan 8.380 nan 0.000 0.503 249 I N 1.057 121.335 120.570 -0.485 0.000 2.433 249 I HA 0.577 4.750 4.170 0.005 0.000 0.292 249 I C 0.874 176.675 176.117 -0.528 0.000 1.001 249 I CA -0.735 60.255 61.300 -0.517 0.000 1.119 249 I CB 1.888 39.600 38.000 -0.480 0.000 1.289 249 I HN 0.453 nan 8.210 nan 0.000 0.438 250 G N 2.742 111.309 108.800 -0.387 0.000 2.795 250 G HA2 0.202 4.165 3.960 0.005 0.000 0.267 250 G HA3 0.202 4.165 3.960 0.005 0.000 0.267 250 G C 0.160 174.959 174.900 -0.169 0.000 1.362 250 G CA -0.207 44.685 45.100 -0.348 0.000 1.048 250 G HN 0.554 nan 8.290 nan 0.000 0.547 251 D N -0.747 119.679 120.400 0.043 0.000 2.149 251 D HA -0.070 4.573 4.640 0.005 0.000 0.201 251 D C 2.573 178.938 176.300 0.109 0.000 0.972 251 D CA 2.068 56.148 54.000 0.132 0.000 0.835 251 D CB 0.134 41.049 40.800 0.192 0.000 0.966 251 D HN 0.446 nan 8.370 nan 0.000 0.476 252 T N -4.078 110.529 114.554 0.089 0.000 3.018 252 T HA 0.124 4.477 4.350 0.005 0.000 0.246 252 T C 1.076 175.858 174.700 0.137 0.000 1.026 252 T CA 0.109 62.268 62.100 0.098 0.000 1.081 252 T CB 1.008 69.916 68.868 0.066 0.000 0.970 252 T HN -0.054 nan 8.240 nan 0.000 0.475 253 T N 0.333 114.951 114.554 0.107 0.000 2.696 253 T HA 0.746 5.099 4.350 0.005 0.000 0.291 253 T C -2.069 172.624 174.700 -0.013 0.000 1.095 253 T CA -0.109 62.073 62.100 0.137 0.000 1.026 253 T CB 1.547 70.466 68.868 0.086 0.000 1.390 253 T HN 0.668 nan 8.240 nan 0.000 0.513 254 A N 0.818 123.582 122.820 -0.093 0.000 2.574 254 A HA 0.741 5.064 4.320 0.005 0.000 0.297 254 A C -1.666 175.715 177.584 -0.338 0.000 1.062 254 A CA -0.498 51.281 52.037 -0.430 0.000 0.686 254 A CB 1.709 20.100 19.000 -1.016 0.000 1.285 254 A HN 0.708 nan 8.150 nan 0.000 0.403 255 V N 1.728 121.353 119.914 -0.481 0.000 2.448 255 V HA 0.588 4.711 4.120 0.005 0.000 0.295 255 V C -1.194 174.616 176.094 -0.473 0.000 1.025 255 V CA -0.215 61.911 62.300 -0.289 0.000 0.859 255 V CB 1.005 32.717 31.823 -0.185 0.000 0.988 255 V HN 0.689 nan 8.190 nan 0.000 0.431 256 F N 3.388 123.327 119.950 -0.018 0.000 2.469 256 F HA 0.735 5.266 4.527 0.007 0.000 0.332 256 F C 0.386 176.219 175.800 0.055 0.000 1.103 256 F CA -0.465 57.530 58.000 -0.009 0.000 0.979 256 F CB 1.861 40.850 39.000 -0.017 0.000 1.137 256 F HN 0.620 nan 8.300 nan 0.000 0.463 257 E N 1.887 122.204 120.200 0.195 0.000 2.390 257 E HA 0.466 4.818 4.350 0.005 0.000 0.280 257 E C -3.293 173.314 176.600 0.013 0.000 0.992 257 E CA -2.625 53.853 56.400 0.130 0.000 0.790 257 E CB 2.080 31.930 29.700 0.249 0.000 1.248 257 E HN 0.099 nan 8.360 nan 0.000 0.447 258 P HA -0.036 nan 4.420 nan 0.000 0.269 258 P C 0.680 177.815 177.300 -0.275 0.000 1.215 258 P CA -0.287 62.630 63.100 -0.305 0.000 0.780 258 P CB 0.776 32.021 31.700 -0.758 0.000 0.898 259 V N 1.243 121.025 119.914 -0.221 0.000 2.379 259 V HA -0.125 3.998 4.120 0.005 0.000 0.245 259 V C 1.358 177.394 176.094 -0.097 0.000 1.044 259 V CA 1.230 63.467 62.300 -0.106 0.000 1.036 259 V CB -1.523 30.279 31.823 -0.035 0.000 0.664 259 V HN 0.677 nan 8.190 nan 0.000 0.453 260 H N 0.327 119.396 119.070 -0.001 0.000 2.929 260 H HA 0.264 4.823 4.556 0.005 0.000 0.358 260 H C 0.610 175.934 175.328 -0.008 0.000 1.111 260 H CA 0.221 56.262 56.048 -0.012 0.000 1.409 260 H CB 0.630 30.376 29.762 -0.027 0.000 1.373 260 H HN 0.214 nan 8.280 nan 0.000 0.610 261 G N 0.157 109.062 108.800 0.175 0.000 2.516 261 G HA2 0.005 3.968 3.960 0.005 0.000 0.276 261 G HA3 0.005 3.968 3.960 0.005 0.000 0.276 261 G C 0.980 175.959 174.900 0.132 0.000 1.390 261 G CA -0.051 45.114 45.100 0.108 0.000 1.050 261 G HN 0.661 nan 8.290 nan 0.000 0.519 262 S N -0.875 114.865 115.700 0.066 0.000 2.447 262 S HA 0.142 4.615 4.470 0.005 0.000 0.233 262 S C 1.618 176.230 174.600 0.021 0.000 1.006 262 S CA 1.398 59.626 58.200 0.047 0.000 0.957 262 S CB -0.868 62.352 63.200 0.033 0.000 0.773 262 S HN 2.031 nan 8.310 nan 0.000 0.507 263 A N 1.709 124.529 122.820 0.001 0.000 1.978 263 A HA -0.100 4.223 4.320 0.005 0.000 0.260 263 A C -1.010 176.558 177.584 -0.027 0.000 1.340 263 A CA 0.617 52.637 52.037 -0.029 0.000 0.740 263 A CB -1.152 17.812 19.000 -0.060 0.000 1.189 263 A HN 0.553 nan 8.150 nan 0.000 0.299 264 P HA 0.000 nan 4.420 nan 0.000 0.245 264 P C 0.514 177.801 177.300 -0.020 0.000 1.212 264 P CA 1.090 64.178 63.100 -0.020 0.000 0.774 264 P CB 0.053 31.732 31.700 -0.036 0.000 0.999 265 D N 1.134 121.517 120.400 -0.029 0.000 2.144 265 D HA -0.105 4.538 4.640 0.005 0.000 0.200 265 D C 1.606 177.892 176.300 -0.024 0.000 0.978 265 D CA 1.166 55.149 54.000 -0.028 0.000 0.833 265 D CB -0.444 40.336 40.800 -0.034 0.000 0.961 265 D HN 0.373 nan 8.370 nan 0.000 0.470 266 I N -3.056 117.497 120.570 -0.028 0.000 3.947 266 I HA 0.474 4.647 4.170 0.005 0.000 0.327 266 I C 0.100 176.207 176.117 -0.016 0.000 1.519 266 I CA -0.774 60.510 61.300 -0.027 0.000 1.122 266 I CB 0.320 38.294 38.000 -0.043 0.000 1.146 266 I HN -0.227 nan 8.210 nan 0.000 0.442 267 A N 1.804 124.622 122.820 -0.004 0.000 2.545 267 A HA 0.424 4.747 4.320 0.005 0.000 0.253 267 A C 1.582 179.185 177.584 0.032 0.000 1.074 267 A CA 0.785 52.833 52.037 0.017 0.000 0.760 267 A CB -0.763 18.253 19.000 0.027 0.000 1.005 267 A HN 1.287 nan 8.150 nan 0.000 0.506 268 G N 2.330 111.161 108.800 0.052 0.000 2.179 268 G HA2 -0.288 3.675 3.960 0.005 0.000 0.257 268 G HA3 -0.288 3.675 3.960 0.005 0.000 0.257 268 G C 0.768 175.694 174.900 0.043 0.000 1.010 268 G CA 0.943 46.086 45.100 0.073 0.000 0.736 268 G HN 0.830 nan 8.290 nan 0.000 0.513 269 K N -0.853 119.559 120.400 0.019 0.000 2.284 269 K HA 0.370 4.693 4.320 0.005 0.000 0.198 269 K C 1.997 178.598 176.600 0.001 0.000 1.048 269 K CA 0.712 57.003 56.287 0.007 0.000 0.987 269 K CB 0.247 32.745 32.500 -0.004 0.000 0.800 269 K HN 1.225 nan 8.250 nan 0.000 0.486 270 G N 1.813 110.610 108.800 -0.006 0.000 2.184 270 G HA2 -0.144 3.819 3.960 0.005 0.000 0.206 270 G HA3 -0.144 3.819 3.960 0.005 0.000 0.206 270 G C 0.222 175.107 174.900 -0.025 0.000 0.995 270 G CA 0.054 45.146 45.100 -0.014 0.000 0.651 270 G HN 0.247 nan 8.290 nan 0.000 0.511 271 I N -1.724 118.824 120.570 -0.036 0.000 2.997 271 I HA 0.776 4.949 4.170 0.005 0.000 0.329 271 I C 0.243 176.309 176.117 -0.086 0.000 1.367 271 I CA -0.310 60.960 61.300 -0.050 0.000 0.902 271 I CB 0.080 38.057 38.000 -0.038 0.000 2.104 271 I HN 0.388 nan 8.210 nan 0.000 0.581 272 A N 2.589 125.344 122.820 -0.107 0.000 2.330 272 A HA 0.555 4.878 4.320 0.005 0.000 0.329 272 A C -0.519 176.930 177.584 -0.226 0.000 1.135 272 A CA -0.780 51.161 52.037 -0.160 0.000 0.817 272 A CB 1.184 20.099 19.000 -0.143 0.000 1.269 272 A HN 0.634 nan 8.150 nan 0.000 0.469 273 N N 1.425 119.949 118.700 -0.294 0.000 2.462 273 N HA 0.342 5.085 4.740 0.005 0.000 0.242 273 N C -1.934 173.388 175.510 -0.312 0.000 1.010 273 N CA -1.868 50.924 53.050 -0.429 0.000 0.939 273 N CB 1.183 39.423 38.487 -0.412 0.000 1.127 273 N HN 0.353 nan 8.380 nan 0.000 0.509 274 P HA 0.031 nan 4.420 nan 0.000 0.249 274 P C 0.767 178.057 177.300 -0.016 0.000 1.241 274 P CA 0.302 63.351 63.100 -0.085 0.000 0.781 274 P CB 0.325 32.017 31.700 -0.013 0.000 1.088 275 T N 0.744 115.244 114.554 -0.089 0.000 2.635 275 T HA -0.193 4.160 4.350 0.005 0.000 0.267 275 T C 1.997 176.736 174.700 0.064 0.000 1.040 275 T CA 2.127 64.253 62.100 0.044 0.000 1.156 275 T CB -0.721 68.154 68.868 0.012 0.000 0.863 275 T HN 0.154 nan 8.240 nan 0.000 0.430 276 A N 1.190 124.056 122.820 0.076 0.000 1.933 276 A HA 0.187 4.510 4.320 0.005 0.000 0.218 276 A C 2.609 180.215 177.584 0.035 0.000 1.175 276 A CA 1.818 53.899 52.037 0.072 0.000 0.628 276 A CB -0.989 18.080 19.000 0.114 0.000 0.814 276 A HN 0.525 nan 8.150 nan 0.000 0.444 277 A N -0.058 122.792 122.820 0.050 0.000 1.898 277 A HA -0.010 4.313 4.320 0.005 0.000 0.216 277 A C 2.089 179.690 177.584 0.029 0.000 1.181 277 A CA 1.423 53.475 52.037 0.025 0.000 0.620 277 A CB -0.543 18.473 19.000 0.025 0.000 0.819 277 A HN 0.480 nan 8.150 nan 0.000 0.442 278 I N -0.317 120.279 120.570 0.042 0.000 2.252 278 I HA -0.216 3.957 4.170 0.005 0.000 0.245 278 I C 2.227 178.359 176.117 0.025 0.000 1.102 278 I CA 0.928 62.252 61.300 0.040 0.000 1.385 278 I CB -0.298 37.746 38.000 0.072 0.000 1.064 278 I HN 0.248 nan 8.210 nan 0.000 0.414 279 L N -0.088 121.156 121.223 0.034 0.000 2.191 279 L HA -0.164 4.178 4.340 0.005 0.000 0.212 279 L C 2.549 179.422 176.870 0.005 0.000 1.103 279 L CA 0.957 55.811 54.840 0.022 0.000 0.769 279 L CB -0.453 41.628 42.059 0.037 0.000 0.908 279 L HN 0.192 nan 8.230 nan 0.000 0.438 280 S N -0.157 115.553 115.700 0.016 0.000 2.406 280 S HA -0.064 4.409 4.470 0.005 0.000 0.228 280 S C 2.170 176.723 174.600 -0.078 0.000 1.020 280 S CA 0.984 59.203 58.200 0.032 0.000 0.965 280 S CB -0.092 63.159 63.200 0.085 0.000 0.798 280 S HN 0.493 nan 8.310 nan 0.000 0.488 281 A N 1.398 124.180 122.820 -0.063 0.000 1.968 281 A HA 0.263 4.586 4.320 0.005 0.000 0.217 281 A C 2.272 179.758 177.584 -0.163 0.000 1.169 281 A CA 1.378 53.352 52.037 -0.106 0.000 0.638 281 A CB -0.781 18.204 19.000 -0.024 0.000 0.812 281 A HN 0.485 nan 8.150 nan 0.000 0.446 282 A N -0.443 122.308 122.820 -0.115 0.000 1.897 282 A HA -0.052 4.271 4.320 0.005 0.000 0.215 282 A C 2.215 179.704 177.584 -0.159 0.000 1.181 282 A CA 1.571 53.544 52.037 -0.107 0.000 0.620 282 A CB -0.513 18.458 19.000 -0.049 0.000 0.821 282 A HN 0.499 nan 8.150 nan 0.000 0.443 283 M N -1.405 118.081 119.600 -0.190 0.000 2.108 283 M HA -0.197 4.286 4.480 0.005 0.000 0.261 283 M C 2.473 178.422 176.300 -0.584 0.000 1.066 283 M CA 2.223 57.388 55.300 -0.226 0.000 1.107 283 M CB -0.402 32.164 32.600 -0.056 0.000 1.356 283 M HN 0.630 nan 8.290 nan 0.000 0.406 284 M N 0.625 119.590 119.600 -1.058 0.000 2.065 284 M HA -0.247 4.236 4.480 0.005 0.000 0.259 284 M C 2.013 178.077 176.300 -0.393 0.000 1.069 284 M CA 1.826 56.437 55.300 -1.147 0.000 1.110 284 M CB -0.162 31.962 32.600 -0.795 0.000 1.328 284 M HN 0.224 nan 8.290 nan 0.000 0.405 285 L N 0.042 121.086 121.223 -0.298 0.000 2.042 285 L HA -0.276 4.067 4.340 0.005 0.000 0.210 285 L C 2.243 179.010 176.870 -0.172 0.000 1.076 285 L CA 1.655 56.357 54.840 -0.231 0.000 0.749 285 L CB -0.966 40.988 42.059 -0.175 0.000 0.893 285 L HN 0.404 nan 8.230 nan 0.000 0.432 286 D N -0.697 119.634 120.400 -0.115 0.000 2.117 286 D HA -0.279 4.364 4.640 0.005 0.000 0.197 286 D C 2.037 178.345 176.300 0.014 0.000 0.987 286 D CA 1.254 55.230 54.000 -0.041 0.000 0.829 286 D CB -0.096 40.699 40.800 -0.007 0.000 0.961 286 D HN 0.374 nan 8.370 nan 0.000 0.460 287 Y N 0.716 120.969 120.300 -0.079 0.000 2.224 287 Y HA -0.048 4.505 4.550 0.005 0.000 0.289 287 Y C 1.883 177.782 175.900 -0.003 0.000 1.146 287 Y CA 1.341 59.456 58.100 0.025 0.000 1.182 287 Y CB -0.349 38.227 38.460 0.194 0.000 0.983 287 Y HN 0.008 nan 8.280 nan 0.000 0.524 288 L N -0.655 120.404 121.223 -0.273 0.000 2.376 288 L HA 0.106 4.449 4.340 0.005 0.000 0.219 288 L C 2.035 178.750 176.870 -0.257 0.000 1.133 288 L CA 1.110 55.714 54.840 -0.394 0.000 0.816 288 L CB -0.428 41.339 42.059 -0.488 0.000 0.933 288 L HN 0.551 nan 8.230 nan 0.000 0.449 289 G N -1.409 107.284 108.800 -0.179 0.000 2.336 289 G HA2 -0.172 3.791 3.960 0.005 0.000 0.194 289 G HA3 -0.172 3.791 3.960 0.005 0.000 0.194 289 G C 0.288 175.148 174.900 -0.066 0.000 0.999 289 G CA -0.550 44.497 45.100 -0.088 0.000 0.669 289 G HN 0.193 nan 8.290 nan 0.000 0.482 290 E N 1.691 121.819 120.200 -0.119 0.000 2.346 290 E HA 0.203 4.556 4.350 0.005 0.000 0.317 290 E C 1.463 178.022 176.600 -0.068 0.000 1.404 290 E CA -0.010 56.337 56.400 -0.089 0.000 1.534 290 E CB 0.198 29.811 29.700 -0.145 0.000 1.309 290 E HN 0.628 nan 8.360 nan 0.000 0.499 291 K N 0.559 120.935 120.400 -0.041 0.000 2.057 291 K HA -0.141 4.182 4.320 0.005 0.000 0.207 291 K C 1.426 178.014 176.600 -0.020 0.000 1.049 291 K CA 0.930 57.202 56.287 -0.025 0.000 0.931 291 K CB 0.270 32.765 32.500 -0.009 0.000 0.714 291 K HN 0.100 nan 8.250 nan 0.000 0.440 292 E N 0.631 120.822 120.200 -0.015 0.000 2.158 292 E HA -0.067 4.286 4.350 0.005 0.000 0.191 292 E C 2.042 178.633 176.600 -0.015 0.000 0.982 292 E CA 0.858 57.251 56.400 -0.010 0.000 0.823 292 E CB -0.151 29.546 29.700 -0.005 0.000 0.766 292 E HN 0.301 nan 8.360 nan 0.000 0.468 293 A N 1.605 124.412 122.820 -0.022 0.000 1.972 293 A HA -0.037 4.286 4.320 0.005 0.000 0.219 293 A C 2.402 179.965 177.584 -0.035 0.000 1.169 293 A CA 1.760 53.781 52.037 -0.026 0.000 0.635 293 A CB -0.441 18.539 19.000 -0.033 0.000 0.810 293 A HN 0.250 nan 8.150 nan 0.000 0.446 294 A N -0.082 122.711 122.820 -0.045 0.000 1.898 294 A HA -0.142 4.181 4.320 0.005 0.000 0.216 294 A C 2.102 179.670 177.584 -0.027 0.000 1.181 294 A CA 1.712 53.721 52.037 -0.048 0.000 0.620 294 A CB -0.409 18.557 19.000 -0.057 0.000 0.819 294 A HN 0.517 nan 8.150 nan 0.000 0.442 295 K N -0.548 119.841 120.400 -0.018 0.000 2.097 295 K HA -0.134 4.189 4.320 0.005 0.000 0.206 295 K C 2.283 178.879 176.600 -0.008 0.000 1.049 295 K CA 1.405 57.687 56.287 -0.008 0.000 0.933 295 K CB -0.195 32.303 32.500 -0.004 0.000 0.717 295 K HN 0.408 nan 8.250 nan 0.000 0.442 296 R N 0.402 120.896 120.500 -0.010 0.000 2.081 296 R HA -0.099 4.244 4.340 0.005 0.000 0.235 296 R C 2.271 178.565 176.300 -0.009 0.000 1.131 296 R CA 1.229 57.324 56.100 -0.009 0.000 0.960 296 R CB -0.401 29.894 30.300 -0.009 0.000 0.856 296 R HN 0.021 nan 8.270 nan 0.000 0.436 297 V N 1.049 120.956 119.914 -0.011 0.000 2.515 297 V HA -0.208 3.915 4.120 0.005 0.000 0.250 297 V C 2.259 178.353 176.094 -0.001 0.000 1.058 297 V CA 1.669 63.964 62.300 -0.007 0.000 1.064 297 V CB -0.448 31.368 31.823 -0.012 0.000 0.675 297 V HN 0.373 nan 8.190 nan 0.000 0.461 298 E N 0.350 120.550 120.200 -0.001 0.000 2.047 298 E HA -0.224 4.129 4.350 0.005 0.000 0.191 298 E C 2.265 178.870 176.600 0.008 0.000 0.987 298 E CA 1.175 57.579 56.400 0.007 0.000 0.799 298 E CB 0.013 29.716 29.700 0.006 0.000 0.752 298 E HN 0.556 nan 8.360 nan 0.000 0.449 299 K N 0.004 120.405 120.400 0.001 0.000 2.148 299 K HA -0.067 4.256 4.320 0.005 0.000 0.204 299 K C 2.065 178.659 176.600 -0.009 0.000 1.050 299 K CA 0.822 57.108 56.287 -0.002 0.000 0.942 299 K CB -0.044 32.453 32.500 -0.004 0.000 0.724 299 K HN 0.089 nan 8.250 nan 0.000 0.446 300 A N 0.904 123.717 122.820 -0.012 0.000 1.933 300 A HA -0.132 4.191 4.320 0.005 0.000 0.218 300 A C 2.298 179.861 177.584 -0.034 0.000 1.175 300 A CA 1.474 53.496 52.037 -0.025 0.000 0.628 300 A CB -0.517 18.470 19.000 -0.022 0.000 0.814 300 A HN 0.074 nan 8.150 nan 0.000 0.444 301 V N 0.184 120.094 119.914 -0.006 0.000 2.407 301 V HA -0.170 3.953 4.120 0.005 0.000 0.245 301 V C 2.115 178.218 176.094 0.015 0.000 1.041 301 V CA 1.898 64.208 62.300 0.017 0.000 1.040 301 V CB -0.754 31.114 31.823 0.075 0.000 0.671 301 V HN 0.461 nan 8.190 nan 0.000 0.455 302 D N 0.255 120.664 120.400 0.015 0.000 2.133 302 D HA -0.172 4.471 4.640 0.005 0.000 0.195 302 D C 2.012 178.310 176.300 -0.004 0.000 0.997 302 D CA 1.281 55.290 54.000 0.014 0.000 0.840 302 D CB -0.104 40.703 40.800 0.011 0.000 0.947 302 D HN 0.237 nan 8.370 nan 0.000 0.452 303 L N 0.234 121.442 121.223 -0.024 0.000 2.046 303 L HA -0.140 4.203 4.340 0.005 0.000 0.208 303 L C 2.519 179.349 176.870 -0.067 0.000 1.077 303 L CA 0.987 55.802 54.840 -0.040 0.000 0.747 303 L CB -0.661 41.369 42.059 -0.048 0.000 0.896 303 L HN -0.055 nan 8.230 nan 0.000 0.432 304 V N -0.954 118.892 119.914 -0.114 0.000 2.719 304 V HA -0.187 3.936 4.120 0.005 0.000 0.252 304 V C 2.295 178.310 176.094 -0.132 0.000 1.065 304 V CA 0.966 63.134 62.300 -0.220 0.000 1.086 304 V CB -0.341 31.198 31.823 -0.473 0.000 0.700 304 V HN 0.338 nan 8.190 nan 0.000 0.467 305 L N -0.117 121.103 121.223 -0.005 0.000 2.141 305 L HA -0.149 4.194 4.340 0.005 0.000 0.209 305 L C 2.456 179.355 176.870 0.047 0.000 1.094 305 L CA 1.771 56.666 54.840 0.092 0.000 0.763 305 L CB -0.311 41.814 42.059 0.109 0.000 0.908 305 L HN 0.422 nan 8.230 nan 0.000 0.437 306 E N 0.301 120.508 120.200 0.012 0.000 2.079 306 E HA -0.058 4.295 4.350 0.005 0.000 0.191 306 E C 1.982 178.578 176.600 -0.005 0.000 0.961 306 E CA 0.227 56.631 56.400 0.006 0.000 0.823 306 E CB 0.278 29.979 29.700 0.001 0.000 0.789 306 E HN 0.287 nan 8.360 nan 0.000 0.459 307 R N 0.235 120.720 120.500 -0.025 0.000 2.334 307 R HA 0.216 4.559 4.340 0.005 0.000 0.220 307 R C 0.338 176.614 176.300 -0.039 0.000 0.917 307 R CA 0.332 56.414 56.100 -0.031 0.000 1.073 307 R CB 0.891 31.167 30.300 -0.039 0.000 1.056 307 R HN 0.254 nan 8.270 nan 0.000 0.506 308 G N 1.880 110.656 108.800 -0.040 0.000 2.829 308 G HA2 -0.206 3.757 3.960 0.005 0.000 0.628 308 G HA3 -0.206 3.757 3.960 0.005 0.000 0.628 308 G C -2.753 172.087 174.900 -0.099 0.000 1.412 308 G CA -1.194 43.885 45.100 -0.036 0.000 0.864 308 G HN 0.033 nan 8.290 nan 0.000 0.544 309 P HA 0.604 nan 4.420 nan 0.000 0.282 309 P C -0.223 177.150 177.300 0.121 0.000 1.249 309 P CA -0.548 62.562 63.100 0.016 0.000 0.806 309 P CB 0.766 32.483 31.700 0.028 0.000 0.984 310 M N 1.433 121.104 119.600 0.119 0.000 2.233 310 M HA 0.309 4.792 4.480 0.005 0.000 0.355 310 M C 0.762 177.135 176.300 0.123 0.000 1.191 310 M CA 0.105 55.496 55.300 0.152 0.000 1.101 310 M CB 0.603 33.253 32.600 0.084 0.000 1.592 310 M HN 0.346 nan 8.290 nan 0.000 0.461 311 T N 0.160 114.772 114.554 0.096 0.000 2.847 311 T HA 0.392 4.745 4.350 0.005 0.000 0.279 311 T C -2.024 172.665 174.700 -0.019 0.000 0.984 311 T CA -1.717 60.386 62.100 0.004 0.000 0.988 311 T CB 0.423 69.217 68.868 -0.122 0.000 1.040 311 T HN 0.399 nan 8.240 nan 0.000 0.528 312 P HA -0.169 nan 4.420 nan 0.000 0.217 312 P C 1.230 178.506 177.300 -0.039 0.000 1.151 312 P CA 1.352 64.433 63.100 -0.032 0.000 0.849 312 P CB -0.097 31.579 31.700 -0.040 0.000 0.787 313 D N -1.301 119.062 120.400 -0.062 0.000 2.363 313 D HA -0.064 4.579 4.640 0.005 0.000 0.226 313 D C 0.904 177.179 176.300 -0.042 0.000 1.020 313 D CA 0.613 54.576 54.000 -0.061 0.000 0.892 313 D CB -0.324 40.420 40.800 -0.093 0.000 0.900 313 D HN 0.269 nan 8.370 nan 0.000 0.531 314 L N -0.065 121.142 121.223 -0.026 0.000 3.347 314 L HA 0.344 4.687 4.340 0.005 0.000 0.306 314 L C 0.557 177.434 176.870 0.011 0.000 1.301 314 L CA -0.275 54.564 54.840 -0.001 0.000 0.985 314 L CB 0.968 43.037 42.059 0.017 0.000 1.400 314 L HN 0.082 nan 8.230 nan 0.000 0.601 315 G N 0.257 109.058 108.800 0.003 0.000 2.368 315 G HA2 -0.016 3.947 3.960 0.005 0.000 0.290 315 G HA3 -0.016 3.947 3.960 0.005 0.000 0.290 315 G C 0.128 175.036 174.900 0.013 0.000 1.098 315 G CA 0.099 45.202 45.100 0.006 0.000 1.073 315 G HN 0.675 nan 8.290 nan 0.000 0.511 316 G N -0.536 108.270 108.800 0.010 0.000 2.650 316 G HA2 0.790 4.753 3.960 0.005 0.000 0.310 316 G HA3 0.790 4.753 3.960 0.005 0.000 0.310 316 G C -0.155 174.750 174.900 0.009 0.000 1.270 316 G CA 0.698 45.808 45.100 0.016 0.000 0.810 316 G HN 0.863 nan 8.290 nan 0.000 0.493 317 D N -1.435 118.973 120.400 0.014 0.000 2.567 317 D HA 0.360 5.003 4.640 0.005 0.000 0.268 317 D C 0.833 177.142 176.300 0.014 0.000 1.448 317 D CA 0.503 54.508 54.000 0.007 0.000 0.811 317 D CB -0.024 40.778 40.800 0.004 0.000 1.192 317 D HN 0.694 nan 8.370 nan 0.000 0.488 318 A N 1.362 124.201 122.820 0.031 0.000 2.462 318 A HA 0.502 4.825 4.320 0.005 0.000 0.243 318 A C 1.042 178.651 177.584 0.042 0.000 1.076 318 A CA 0.253 52.317 52.037 0.046 0.000 0.773 318 A CB 0.058 19.106 19.000 0.080 0.000 1.010 318 A HN 0.326 nan 8.150 nan 0.000 0.493 319 T N 0.100 114.675 114.554 0.036 0.000 2.766 319 T HA 0.259 4.612 4.350 0.005 0.000 0.295 319 T C 1.294 176.019 174.700 0.040 0.000 1.024 319 T CA 0.380 62.493 62.100 0.022 0.000 1.018 319 T CB 0.271 69.147 68.868 0.014 0.000 1.002 319 T HN 0.551 nan 8.240 nan 0.000 0.532 320 T N 0.165 114.724 114.554 0.008 0.000 2.746 320 T HA -0.085 4.268 4.350 0.005 0.000 0.267 320 T C 1.840 176.574 174.700 0.055 0.000 1.039 320 T CA 1.563 63.669 62.100 0.009 0.000 1.142 320 T CB -0.483 68.362 68.868 -0.038 0.000 0.866 320 T HN 0.825 nan 8.240 nan 0.000 0.444 321 E N 1.457 121.673 120.200 0.026 0.000 2.097 321 E HA -0.126 4.227 4.350 0.005 0.000 0.196 321 E C 2.204 178.830 176.600 0.042 0.000 1.000 321 E CA 1.405 57.817 56.400 0.019 0.000 0.804 321 E CB -0.462 29.238 29.700 0.000 0.000 0.740 321 E HN 0.480 nan 8.360 nan 0.000 0.454 322 A N -0.540 122.314 122.820 0.056 0.000 1.969 322 A HA -0.097 4.225 4.320 0.005 0.000 0.218 322 A C 2.108 179.733 177.584 0.068 0.000 1.169 322 A CA 1.104 53.170 52.037 0.049 0.000 0.635 322 A CB -0.809 18.218 19.000 0.045 0.000 0.810 322 A HN 0.449 nan 8.150 nan 0.000 0.445 323 F N 1.375 121.311 119.950 -0.022 0.000 2.134 323 F HA -0.161 4.369 4.527 0.005 0.000 0.299 323 F C 2.549 178.336 175.800 -0.020 0.000 1.097 323 F CA 2.243 60.231 58.000 -0.020 0.000 1.264 323 F CB -0.341 38.646 39.000 -0.021 0.000 1.001 323 F HN 0.226 nan 8.300 nan 0.000 0.479 324 T N -0.442 114.216 114.554 0.174 0.000 2.708 324 T HA -0.205 4.147 4.350 0.005 0.000 0.266 324 T C 1.644 176.338 174.700 -0.010 0.000 1.037 324 T CA 1.667 63.816 62.100 0.081 0.000 1.146 324 T CB -0.356 68.548 68.868 0.059 0.000 0.865 324 T HN 0.159 nan 8.240 nan 0.000 0.435 325 E N 1.202 121.392 120.200 -0.016 0.000 2.097 325 E HA -0.096 4.257 4.350 0.005 0.000 0.196 325 E C 2.348 178.908 176.600 -0.067 0.000 1.000 325 E CA 1.315 57.694 56.400 -0.035 0.000 0.804 325 E CB -0.491 29.194 29.700 -0.025 0.000 0.740 325 E HN 0.507 nan 8.360 nan 0.000 0.454 326 A N 0.000 122.752 122.820 -0.114 0.000 1.902 326 A HA -0.147 4.176 4.320 0.005 0.000 0.217 326 A C 2.441 179.925 177.584 -0.167 0.000 1.181 326 A CA 1.444 53.386 52.037 -0.158 0.000 0.623 326 A CB -0.567 18.288 19.000 -0.241 0.000 0.818 326 A HN 0.161 nan 8.150 nan 0.000 0.443 327 V N -0.427 119.374 119.914 -0.189 0.000 2.358 327 V HA -0.206 3.917 4.120 0.005 0.000 0.246 327 V C 2.554 178.608 176.094 -0.068 0.000 1.047 327 V CA 1.831 64.052 62.300 -0.133 0.000 1.035 327 V CB -0.785 30.983 31.823 -0.092 0.000 0.658 327 V HN 0.362 nan 8.190 nan 0.000 0.452 328 V N -0.019 119.865 119.914 -0.051 0.000 2.287 328 V HA -0.284 3.839 4.120 0.005 0.000 0.248 328 V C 2.462 178.536 176.094 -0.034 0.000 1.053 328 V CA 2.188 64.470 62.300 -0.031 0.000 1.027 328 V CB -0.647 31.163 31.823 -0.023 0.000 0.646 328 V HN 0.603 nan 8.190 nan 0.000 0.447 329 E N 0.027 120.200 120.200 -0.044 0.000 2.110 329 E HA -0.187 4.166 4.350 0.005 0.000 0.193 329 E C 2.279 178.855 176.600 -0.041 0.000 0.988 329 E CA 1.267 57.643 56.400 -0.040 0.000 0.804 329 E CB -0.274 29.399 29.700 -0.045 0.000 0.745 329 E HN 0.609 nan 8.360 nan 0.000 0.458 330 A N 0.996 123.783 122.820 -0.055 0.000 1.968 330 A HA -0.118 4.205 4.320 0.005 0.000 0.217 330 A C 2.093 179.656 177.584 -0.035 0.000 1.169 330 A CA 0.670 52.677 52.037 -0.050 0.000 0.638 330 A CB -0.302 18.656 19.000 -0.069 0.000 0.812 330 A HN 0.190 nan 8.150 nan 0.000 0.446 331 L N -0.372 120.833 121.223 -0.031 0.000 2.141 331 L HA -0.058 4.285 4.340 0.005 0.000 0.209 331 L C 1.868 178.729 176.870 -0.014 0.000 1.094 331 L CA 1.709 56.537 54.840 -0.019 0.000 0.763 331 L CB -0.313 41.737 42.059 -0.014 0.000 0.908 331 L HN 0.150 nan 8.230 nan 0.000 0.437 332 K N -0.741 119.650 120.400 -0.015 0.000 2.365 332 K HA 0.034 4.357 4.320 0.005 0.000 0.199 332 K C 2.017 178.610 176.600 -0.011 0.000 1.045 332 K CA 0.932 57.213 56.287 -0.011 0.000 0.962 332 K CB -0.188 32.305 32.500 -0.011 0.000 0.759 332 K HN 0.372 nan 8.250 nan 0.000 0.469 333 S N 1.049 116.740 115.700 -0.015 0.000 2.335 333 S HA -0.007 4.466 4.470 0.005 0.000 0.217 333 S C 1.387 175.981 174.600 -0.010 0.000 1.032 333 S CA 0.708 58.900 58.200 -0.014 0.000 0.985 333 S CB -0.007 63.183 63.200 -0.017 0.000 0.896 333 S HN 0.121 nan 8.310 nan 0.000 0.445 334 L N 0.000 121.217 121.223 -0.010 0.000 2.949 334 L HA 0.000 4.343 4.340 0.005 0.000 0.249 334 L CA 0.000 54.835 54.840 -0.008 0.000 0.813 334 L CB 0.000 42.054 42.059 -0.008 0.000 0.961 334 L HN 0.000 nan 8.230 nan 0.000 0.502