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 1um9_1_A DATA FIRST_RESID 6 DATA SEQUENCE HRFETFTEEP IRLIGEEGEW LGDFPLDLEG EKLRRLYRDM LAARMLDERY DATA SEQUENCE TILIRTGKTS FIAPAAGHEA AQVAIAHAIR PGFDWVFPYY RDHGLALALG DATA SEQUENCE IPLKELLGQM LATKADPNKG RQMPEHPGSK ALNFFTVASP IASHVPPAAG DATA SEQUENCE AAISMKLLRT GQVAVCTFGD GATSEGDWYA GINFAAVQGA PAVFIAENNF DATA SEQUENCE XXXXXXXXXX XXXPTIADKA HAFGIPGYLV DGMDVLASYY VVKEAVERAR DATA SEQUENCE RGEGPSLVEL RVYRYGPHXX XXXXXXXXXX XXXXXXRKKD PIPRFRRFLE DATA SEQUENCE ARGLWNEEWE EDVREEIRAE LERGLKEAEE AGPVPPEWMF EDVFAEKPWH DATA SEQUENCE LLRQEALLKE EL 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 6 H HA 0.000 nan 4.556 nan 0.000 0.296 6 H C 0.000 175.196 175.328 -0.221 0.000 0.993 6 H CA 0.000 55.924 56.048 -0.206 0.000 1.023 6 H CB 0.000 29.546 29.762 -0.360 0.000 1.292 7 R N 3.696 123.689 120.500 -0.846 0.000 2.522 7 R HA 0.249 4.590 4.340 0.001 0.000 0.283 7 R C -0.884 175.058 176.300 -0.598 0.000 1.074 7 R CA -0.730 55.099 56.100 -0.451 0.000 0.925 7 R CB 0.842 31.046 30.300 -0.160 0.000 1.205 7 R HN 0.265 nan 8.270 nan 0.000 0.436 8 F N 1.140 120.968 119.950 -0.204 0.000 2.440 8 F HA 0.155 4.683 4.527 0.001 0.000 0.323 8 F C 1.432 177.275 175.800 0.072 0.000 1.192 8 F CA 0.191 58.160 58.000 -0.051 0.000 1.252 8 F CB 0.597 39.584 39.000 -0.023 0.000 1.214 8 F HN 0.251 nan 8.300 nan 0.000 0.578 9 E N 0.464 120.830 120.200 0.278 0.000 2.316 9 E HA 0.176 4.527 4.350 0.001 0.000 0.275 9 E C -0.208 176.508 176.600 0.192 0.000 1.029 9 E CA -0.395 56.115 56.400 0.184 0.000 0.871 9 E CB 0.700 30.481 29.700 0.134 0.000 1.022 9 E HN 0.566 nan 8.360 nan 0.000 0.418 10 T N -0.142 114.426 114.554 0.024 0.000 2.913 10 T HA 0.245 4.595 4.350 0.001 0.000 0.287 10 T C 0.223 174.826 174.700 -0.160 0.000 1.008 10 T CA -0.709 61.168 62.100 -0.372 0.000 1.067 10 T CB 0.204 68.695 68.868 -0.629 0.000 0.996 10 T HN 0.481 nan 8.240 nan 0.000 0.513 11 F N -0.291 119.584 119.950 -0.125 0.000 3.048 11 F HA -0.197 4.330 4.527 0.001 0.000 0.269 11 F C 1.219 177.027 175.800 0.013 0.000 0.960 11 F CA 0.606 58.576 58.000 -0.050 0.000 0.909 11 F CB -2.965 36.025 39.000 -0.017 0.000 0.837 11 F HN 0.983 nan 8.300 nan 0.000 0.768 12 T N -3.341 111.285 114.554 0.120 0.000 2.918 12 T HA 0.202 4.553 4.350 0.001 0.000 0.302 12 T C 1.194 175.946 174.700 0.088 0.000 1.045 12 T CA -0.054 62.110 62.100 0.106 0.000 1.114 12 T CB 1.978 70.898 68.868 0.088 0.000 0.965 12 T HN 0.527 nan 8.240 nan 0.000 0.540 13 E N 0.655 120.900 120.200 0.075 0.000 2.107 13 E HA -0.079 4.272 4.350 0.001 0.000 0.191 13 E C 0.191 176.811 176.600 0.033 0.000 0.982 13 E CA 0.668 57.102 56.400 0.057 0.000 0.809 13 E CB 0.283 30.015 29.700 0.053 0.000 0.756 13 E HN 0.638 nan 8.360 nan 0.000 0.459 14 E N 1.564 121.785 120.200 0.034 0.000 2.191 14 E HA 0.270 4.620 4.350 0.001 0.000 0.274 14 E C -2.383 174.225 176.600 0.013 0.000 0.948 14 E CA -2.860 53.552 56.400 0.020 0.000 0.802 14 E CB 1.318 31.037 29.700 0.030 0.000 1.137 14 E HN 0.155 nan 8.360 nan 0.000 0.397 15 P HA 0.131 nan 4.420 nan 0.000 0.268 15 P C 0.205 177.509 177.300 0.007 0.000 1.204 15 P CA 0.000 63.090 63.100 -0.017 0.000 0.768 15 P CB 0.588 32.261 31.700 -0.046 0.000 0.842 16 I N 4.155 124.732 120.570 0.012 0.000 2.668 16 I HA -0.006 4.165 4.170 0.001 0.000 0.285 16 I C 1.398 177.520 176.117 0.008 0.000 1.168 16 I CA 0.706 62.025 61.300 0.032 0.000 1.424 16 I CB -0.046 37.966 38.000 0.020 0.000 1.377 16 I HN 0.198 nan 8.210 nan 0.000 0.560 17 R N 6.280 126.791 120.500 0.018 0.000 2.750 17 R HA 0.575 4.915 4.340 0.001 0.000 0.281 17 R C -0.036 176.232 176.300 -0.053 0.000 0.972 17 R CA -0.808 55.287 56.100 -0.008 0.000 0.912 17 R CB 2.082 32.379 30.300 -0.004 0.000 1.187 17 R HN 0.598 nan 8.270 nan 0.000 0.464 18 L N 1.381 122.551 121.223 -0.088 0.000 2.902 18 L HA 0.397 4.737 4.340 0.001 0.000 0.254 18 L C 0.096 176.866 176.870 -0.167 0.000 1.115 18 L CA 0.231 54.902 54.840 -0.281 0.000 0.947 18 L CB 0.764 42.660 42.059 -0.272 0.000 1.369 18 L HN 0.454 nan 8.230 nan 0.000 0.538 19 I N 0.558 121.118 120.570 -0.018 0.000 2.354 19 I HA 0.339 4.510 4.170 0.001 0.000 0.292 19 I C 0.699 176.885 176.117 0.115 0.000 0.989 19 I CA -0.432 60.933 61.300 0.108 0.000 1.188 19 I CB 1.638 39.691 38.000 0.087 0.000 1.342 19 I HN -0.070 nan 8.210 nan 0.000 0.457 20 G N 3.955 112.854 108.800 0.166 0.000 2.599 20 G HA2 0.128 4.089 3.960 0.001 0.000 0.264 20 G HA3 0.128 4.089 3.960 0.001 0.000 0.264 20 G C 0.587 175.551 174.900 0.107 0.000 1.200 20 G CA -0.292 44.872 45.100 0.106 0.000 0.896 20 G HN 0.639 nan 8.290 nan 0.000 0.536 21 E N -0.245 119.995 120.200 0.068 0.000 2.478 21 E HA -0.046 4.305 4.350 0.001 0.000 0.198 21 E C 1.101 177.732 176.600 0.052 0.000 1.046 21 E CA 0.673 57.105 56.400 0.054 0.000 0.870 21 E CB 0.394 30.113 29.700 0.031 0.000 0.818 21 E HN 0.711 nan 8.360 nan 0.000 0.527 22 E N -0.837 119.400 120.200 0.062 0.000 2.693 22 E HA 0.231 4.582 4.350 0.001 0.000 0.214 22 E C 0.546 177.177 176.600 0.052 0.000 0.990 22 E CA 0.157 56.582 56.400 0.042 0.000 1.047 22 E CB 0.974 30.689 29.700 0.025 0.000 1.039 22 E HN 0.216 nan 8.360 nan 0.000 0.475 23 G N 2.361 111.237 108.800 0.127 0.000 2.157 23 G HA2 -0.267 3.694 3.960 0.001 0.000 0.248 23 G HA3 -0.267 3.694 3.960 0.001 0.000 0.248 23 G C 0.096 175.091 174.900 0.158 0.000 0.979 23 G CA 0.347 45.549 45.100 0.168 0.000 0.650 23 G HN 0.332 nan 8.290 nan 0.000 0.529 24 E N 0.289 120.599 120.200 0.183 0.000 2.349 24 E HA 0.262 4.613 4.350 0.001 0.000 0.265 24 E C -0.111 176.722 176.600 0.388 0.000 1.064 24 E CA -0.937 55.573 56.400 0.184 0.000 0.886 24 E CB 1.160 30.924 29.700 0.107 0.000 1.036 24 E HN 0.452 nan 8.360 nan 0.000 0.413 25 W N 5.090 126.491 121.300 0.167 0.000 2.335 25 W HA 0.242 4.903 4.660 0.001 0.000 0.307 25 W C -0.603 175.954 176.519 0.063 0.000 1.117 25 W CA -0.750 56.718 57.345 0.205 0.000 1.228 25 W CB 0.661 30.215 29.460 0.158 0.000 1.240 25 W HN 0.549 nan 8.180 nan 0.000 0.468 26 L N 5.772 126.694 121.223 -0.501 0.000 2.585 26 L HA 0.232 4.572 4.340 0.001 0.000 0.226 26 L C 1.635 178.080 176.870 -0.707 0.000 1.113 26 L CA -0.151 54.418 54.840 -0.453 0.000 0.876 26 L CB -0.555 41.355 42.059 -0.248 0.000 1.072 26 L HN 0.451 nan 8.230 nan 0.000 0.468 27 G N 0.989 108.835 108.800 -1.590 0.000 2.559 27 G HA2 0.023 3.983 3.960 0.001 0.000 0.235 27 G HA3 0.023 3.983 3.960 0.001 0.000 0.235 27 G C 0.178 174.815 174.900 -0.439 0.000 1.266 27 G CA -0.082 44.306 45.100 -1.188 0.000 0.847 27 G HN 0.408 nan 8.290 nan 0.000 0.583 28 D N -0.425 119.940 120.400 -0.058 0.000 2.615 28 D HA 0.237 4.878 4.640 0.001 0.000 0.236 28 D C -0.120 176.354 176.300 0.291 0.000 1.233 28 D CA -0.506 53.560 54.000 0.109 0.000 0.829 28 D CB -0.435 40.437 40.800 0.121 0.000 1.024 28 D HN 0.279 nan 8.370 nan 0.000 0.490 29 F N -2.465 117.528 119.950 0.073 0.000 2.678 29 F HA 0.620 5.147 4.527 0.001 0.000 0.308 29 F C -3.165 172.767 175.800 0.221 0.000 1.118 29 F CA -2.479 55.552 58.000 0.050 0.000 0.959 29 F CB 0.495 39.362 39.000 -0.223 0.000 1.305 29 F HN -0.357 nan 8.300 nan 0.000 0.443 30 P HA 0.212 nan 4.420 nan 0.000 0.276 30 P C -0.673 176.439 177.300 -0.314 0.000 1.230 30 P CA -0.134 62.902 63.100 -0.108 0.000 0.776 30 P CB 1.767 33.449 31.700 -0.029 0.000 0.888 31 L N 3.552 124.295 121.223 -0.799 0.000 2.499 31 L HA 0.035 4.376 4.340 0.001 0.000 0.273 31 L C 0.492 177.210 176.870 -0.253 0.000 1.195 31 L CA 0.961 55.289 54.840 -0.853 0.000 0.882 31 L CB -0.348 41.014 42.059 -1.161 0.000 1.133 31 L HN 0.387 nan 8.230 nan 0.000 0.483 32 D N 3.314 123.731 120.400 0.029 0.000 2.535 32 D HA 0.135 4.776 4.640 0.001 0.000 0.229 32 D C -0.229 176.138 176.300 0.112 0.000 1.238 32 D CA -0.020 54.036 54.000 0.094 0.000 0.824 32 D CB -0.409 40.498 40.800 0.177 0.000 1.045 32 D HN 0.419 nan 8.370 nan 0.000 0.500 33 L N 1.527 122.809 121.223 0.098 0.000 2.265 33 L HA 0.328 4.669 4.340 0.001 0.000 0.288 33 L C 0.457 177.330 176.870 0.005 0.000 1.058 33 L CA -0.679 54.185 54.840 0.040 0.000 0.809 33 L CB 1.071 43.124 42.059 -0.010 0.000 1.179 33 L HN -0.050 nan 8.230 nan 0.000 0.429 34 E N 1.741 121.939 120.200 -0.004 0.000 2.422 34 E HA -0.009 4.342 4.350 0.001 0.000 0.260 34 E C 1.159 177.745 176.600 -0.024 0.000 1.108 34 E CA 0.359 56.748 56.400 -0.018 0.000 0.943 34 E CB 0.644 30.335 29.700 -0.015 0.000 0.961 34 E HN 0.759 nan 8.360 nan 0.000 0.443 35 G N 1.371 110.144 108.800 -0.045 0.000 2.469 35 G HA2 -0.381 3.580 3.960 0.001 0.000 0.219 35 G HA3 -0.381 3.580 3.960 0.001 0.000 0.219 35 G C 1.342 176.208 174.900 -0.058 0.000 1.150 35 G CA 1.214 46.276 45.100 -0.064 0.000 0.763 35 G HN 0.738 nan 8.290 nan 0.000 0.561 36 E N 0.362 120.534 120.200 -0.047 0.000 2.051 36 E HA -0.203 4.148 4.350 0.001 0.000 0.192 36 E C 2.338 178.942 176.600 0.007 0.000 0.991 36 E CA 1.466 57.852 56.400 -0.024 0.000 0.799 36 E CB -0.227 29.466 29.700 -0.012 0.000 0.748 36 E HN 0.479 nan 8.360 nan 0.000 0.449 37 K N 0.277 120.672 120.400 -0.009 0.000 2.097 37 K HA -0.129 4.191 4.320 0.001 0.000 0.206 37 K C 2.288 178.867 176.600 -0.036 0.000 1.049 37 K CA 1.061 57.325 56.287 -0.039 0.000 0.933 37 K CB -0.073 32.383 32.500 -0.073 0.000 0.717 37 K HN 0.182 nan 8.250 nan 0.000 0.442 38 L N 0.397 121.637 121.223 0.029 0.000 1.994 38 L HA -0.188 4.153 4.340 0.001 0.000 0.208 38 L C 2.595 179.624 176.870 0.266 0.000 1.071 38 L CA 1.501 56.445 54.840 0.173 0.000 0.745 38 L CB -0.369 41.802 42.059 0.186 0.000 0.892 38 L HN 0.163 nan 8.230 nan 0.000 0.431 39 R N -0.489 120.107 120.500 0.160 0.000 2.127 39 R HA -0.196 4.144 4.340 0.001 0.000 0.238 39 R C 2.376 178.937 176.300 0.436 0.000 1.134 39 R CA 1.306 57.581 56.100 0.292 0.000 0.975 39 R CB -0.310 30.004 30.300 0.023 0.000 0.865 39 R HN 0.244 nan 8.270 nan 0.000 0.447 40 R N 0.895 121.532 120.500 0.228 0.000 2.081 40 R HA -0.084 4.257 4.340 0.001 0.000 0.235 40 R C 2.036 178.392 176.300 0.094 0.000 1.131 40 R CA 1.193 57.388 56.100 0.158 0.000 0.960 40 R CB -0.229 30.104 30.300 0.054 0.000 0.856 40 R HN 0.159 nan 8.270 nan 0.000 0.436 41 L N -0.642 120.579 121.223 -0.003 0.000 2.012 41 L HA -0.228 4.112 4.340 0.001 0.000 0.210 41 L C 2.330 179.309 176.870 0.182 0.000 1.073 41 L CA 1.568 56.357 54.840 -0.085 0.000 0.748 41 L CB -0.686 41.254 42.059 -0.198 0.000 0.891 41 L HN 0.276 nan 8.230 nan 0.000 0.431 42 Y N 0.468 120.985 120.300 0.361 0.000 2.181 42 Y HA -0.256 4.295 4.550 0.001 0.000 0.288 42 Y C 2.905 178.935 175.900 0.216 0.000 1.146 42 Y CA 1.469 59.814 58.100 0.409 0.000 1.164 42 Y CB -0.216 38.552 38.460 0.512 0.000 0.982 42 Y HN -0.026 nan 8.280 nan 0.000 0.515 43 R N 0.732 121.394 120.500 0.270 0.000 2.083 43 R HA -0.182 4.159 4.340 0.001 0.000 0.237 43 R C 1.651 177.940 176.300 -0.019 0.000 1.137 43 R CA 2.145 58.288 56.100 0.071 0.000 0.951 43 R CB -0.827 29.579 30.300 0.175 0.000 0.851 43 R HN 0.437 nan 8.270 nan 0.000 0.434 44 D N 0.037 120.465 120.400 0.046 0.000 2.144 44 D HA -0.142 4.499 4.640 0.001 0.000 0.199 44 D C 2.015 178.297 176.300 -0.031 0.000 0.984 44 D CA 1.077 55.097 54.000 0.033 0.000 0.834 44 D CB -0.172 40.710 40.800 0.137 0.000 0.955 44 D HN 0.268 nan 8.370 nan 0.000 0.465 45 M N -0.075 119.489 119.600 -0.061 0.000 2.159 45 M HA -0.113 4.367 4.480 0.001 0.000 0.263 45 M C 2.224 178.428 176.300 -0.159 0.000 1.063 45 M CA 0.965 56.205 55.300 -0.100 0.000 1.110 45 M CB -0.121 32.418 32.600 -0.102 0.000 1.374 45 M HN 0.022 nan 8.290 nan 0.000 0.411 46 L N -0.459 120.610 121.223 -0.256 0.000 2.027 46 L HA -0.170 4.171 4.340 0.001 0.000 0.206 46 L C 2.820 179.603 176.870 -0.145 0.000 1.074 46 L CA 1.181 55.874 54.840 -0.246 0.000 0.745 46 L CB -0.818 41.048 42.059 -0.322 0.000 0.898 46 L HN 0.291 nan 8.230 nan 0.000 0.433 47 A N 0.037 122.786 122.820 -0.118 0.000 1.908 47 A HA -0.220 4.100 4.320 0.001 0.000 0.218 47 A C 2.509 180.045 177.584 -0.080 0.000 1.181 47 A CA 1.896 53.882 52.037 -0.084 0.000 0.627 47 A CB -0.745 18.219 19.000 -0.061 0.000 0.818 47 A HN 0.426 nan 8.150 nan 0.000 0.445 48 A N -0.307 122.469 122.820 -0.074 0.000 1.902 48 A HA -0.145 4.176 4.320 0.001 0.000 0.217 48 A C 2.183 179.726 177.584 -0.069 0.000 1.181 48 A CA 2.180 54.177 52.037 -0.066 0.000 0.623 48 A CB -0.447 18.521 19.000 -0.053 0.000 0.818 48 A HN 0.481 nan 8.150 nan 0.000 0.443 49 R N -0.125 120.333 120.500 -0.071 0.000 2.073 49 R HA -0.027 4.314 4.340 0.001 0.000 0.234 49 R C 2.018 178.280 176.300 -0.063 0.000 1.134 49 R CA 2.320 58.385 56.100 -0.059 0.000 0.952 49 R CB -0.669 29.590 30.300 -0.069 0.000 0.850 49 R HN 0.550 nan 8.270 nan 0.000 0.433 50 M N -0.204 119.352 119.600 -0.074 0.000 2.229 50 M HA -0.086 4.395 4.480 0.001 0.000 0.264 50 M C 1.919 178.173 176.300 -0.076 0.000 1.063 50 M CA 1.103 56.365 55.300 -0.064 0.000 1.114 50 M CB -0.321 32.241 32.600 -0.063 0.000 1.387 50 M HN 0.208 nan 8.290 nan 0.000 0.420 51 L N 0.691 121.847 121.223 -0.113 0.000 2.046 51 L HA -0.184 4.157 4.340 0.001 0.000 0.208 51 L C 1.694 178.365 176.870 -0.333 0.000 1.077 51 L CA 2.139 56.864 54.840 -0.191 0.000 0.747 51 L CB -0.745 41.178 42.059 -0.227 0.000 0.896 51 L HN 0.203 nan 8.230 nan 0.000 0.432 52 D N -0.734 119.507 120.400 -0.265 0.000 2.117 52 D HA -0.211 4.430 4.640 0.001 0.000 0.197 52 D C 2.008 178.264 176.300 -0.073 0.000 0.987 52 D CA 1.466 55.332 54.000 -0.223 0.000 0.829 52 D CB 0.055 40.840 40.800 -0.024 0.000 0.961 52 D HN 0.544 nan 8.370 nan 0.000 0.460 53 E N -0.516 119.665 120.200 -0.031 0.000 2.150 53 E HA -0.129 4.222 4.350 0.001 0.000 0.193 53 E C 2.047 178.666 176.600 0.032 0.000 0.985 53 E CA 0.258 56.667 56.400 0.016 0.000 0.814 53 E CB 0.113 29.817 29.700 0.007 0.000 0.752 53 E HN 0.044 nan 8.360 nan 0.000 0.466 54 R N 0.239 120.754 120.500 0.025 0.000 2.092 54 R HA -0.126 4.215 4.340 0.001 0.000 0.231 54 R C 1.807 178.198 176.300 0.151 0.000 1.119 54 R CA 1.278 57.419 56.100 0.069 0.000 0.970 54 R CB -0.472 29.867 30.300 0.066 0.000 0.864 54 R HN 0.278 nan 8.270 nan 0.000 0.440 55 Y N 0.782 121.023 120.300 -0.098 0.000 2.224 55 Y HA -0.156 4.395 4.550 0.001 0.000 0.289 55 Y C 2.503 178.354 175.900 -0.082 0.000 1.146 55 Y CA 1.586 59.613 58.100 -0.122 0.000 1.182 55 Y CB -0.926 37.409 38.460 -0.207 0.000 0.983 55 Y HN 0.080 nan 8.280 nan 0.000 0.524 56 T N 0.504 115.126 114.554 0.112 0.000 2.720 56 T HA -0.199 4.151 4.350 0.001 0.000 0.268 56 T C 2.130 176.846 174.700 0.027 0.000 1.037 56 T CA 1.747 63.879 62.100 0.052 0.000 1.144 56 T CB -0.473 68.428 68.868 0.055 0.000 0.864 56 T HN 0.256 nan 8.240 nan 0.000 0.444 57 I N 0.462 121.050 120.570 0.031 0.000 2.233 57 I HA -0.090 4.080 4.170 0.001 0.000 0.243 57 I C 2.289 178.403 176.117 -0.005 0.000 1.093 57 I CA 1.031 62.340 61.300 0.014 0.000 1.380 57 I CB -0.377 37.632 38.000 0.016 0.000 1.067 57 I HN 0.186 nan 8.210 nan 0.000 0.413 58 L N 0.166 121.380 121.223 -0.015 0.000 2.042 58 L HA -0.261 4.080 4.340 0.001 0.000 0.210 58 L C 2.576 179.410 176.870 -0.060 0.000 1.076 58 L CA 1.172 55.980 54.840 -0.054 0.000 0.749 58 L CB -0.454 41.537 42.059 -0.114 0.000 0.893 58 L HN 0.312 nan 8.230 nan 0.000 0.432 59 I N 0.036 120.571 120.570 -0.058 0.000 2.286 59 I HA -0.238 3.932 4.170 0.001 0.000 0.245 59 I C 2.689 178.790 176.117 -0.026 0.000 1.104 59 I CA 1.336 62.606 61.300 -0.050 0.000 1.397 59 I CB -0.594 37.371 38.000 -0.058 0.000 1.072 59 I HN 0.292 nan 8.210 nan 0.000 0.417 60 R N 0.459 120.950 120.500 -0.016 0.000 2.096 60 R HA -0.157 4.184 4.340 0.001 0.000 0.235 60 R C 1.638 177.932 176.300 -0.009 0.000 1.127 60 R CA 2.033 58.128 56.100 -0.008 0.000 0.968 60 R CB -0.187 30.113 30.300 -0.000 0.000 0.861 60 R HN 0.466 nan 8.270 nan 0.000 0.440 61 T N -3.204 111.343 114.554 -0.013 0.000 3.278 61 T HA 0.250 4.601 4.350 0.001 0.000 0.251 61 T C 1.096 175.785 174.700 -0.018 0.000 1.039 61 T CA 0.260 62.352 62.100 -0.014 0.000 0.935 61 T CB 0.617 69.477 68.868 -0.013 0.000 1.034 61 T HN 0.439 nan 8.240 nan 0.000 0.575 62 G N 2.120 110.908 108.800 -0.020 0.000 2.196 62 G HA2 -0.353 3.608 3.960 0.001 0.000 0.268 62 G HA3 -0.353 3.608 3.960 0.001 0.000 0.268 62 G C 1.176 176.058 174.900 -0.030 0.000 0.975 62 G CA 0.535 45.622 45.100 -0.021 0.000 0.648 62 G HN 0.495 nan 8.290 nan 0.000 0.538 63 K N -0.234 120.143 120.400 -0.038 0.000 2.152 63 K HA -0.020 4.301 4.320 0.001 0.000 0.206 63 K C 1.252 177.815 176.600 -0.062 0.000 1.048 63 K CA 1.576 57.834 56.287 -0.049 0.000 0.933 63 K CB -0.207 32.260 32.500 -0.055 0.000 0.721 63 K HN 0.529 nan 8.250 nan 0.000 0.447 64 T N -1.102 113.409 114.554 -0.070 0.000 2.906 64 T HA 0.192 4.543 4.350 0.001 0.000 0.295 64 T C 0.605 175.286 174.700 -0.032 0.000 1.061 64 T CA -0.484 61.572 62.100 -0.074 0.000 1.000 64 T CB 1.682 70.460 68.868 -0.150 0.000 1.103 64 T HN 0.111 nan 8.240 nan 0.000 0.486 65 S N 2.490 118.196 115.700 0.010 0.000 2.548 65 S HA 0.317 4.788 4.470 0.001 0.000 0.215 65 S C 0.034 174.732 174.600 0.163 0.000 0.976 65 S CA -0.351 57.884 58.200 0.058 0.000 0.908 65 S CB -0.244 62.983 63.200 0.046 0.000 0.781 65 S HN 0.602 nan 8.310 nan 0.000 0.519 66 F N 1.107 121.029 119.950 -0.046 0.000 2.654 66 F HA 0.634 5.162 4.527 0.001 0.000 0.314 66 F C -1.737 174.053 175.800 -0.016 0.000 1.116 66 F CA -1.483 56.506 58.000 -0.018 0.000 1.017 66 F CB 1.393 40.392 39.000 -0.002 0.000 1.285 66 F HN 0.201 nan 8.300 nan 0.000 0.448 67 I N 2.445 122.527 120.570 -0.813 0.000 2.865 67 I HA 0.945 5.116 4.170 0.001 0.000 0.302 67 I C -1.553 174.126 176.117 -0.730 0.000 1.140 67 I CA -1.134 59.856 61.300 -0.516 0.000 1.021 67 I CB 2.363 40.263 38.000 -0.166 0.000 1.233 67 I HN 0.810 nan 8.210 nan 0.000 0.427 68 A N 4.577 127.263 122.820 -0.224 0.000 2.664 68 A HA 0.719 5.040 4.320 0.001 0.000 0.338 68 A C -2.671 174.939 177.584 0.043 0.000 1.280 68 A CA -1.620 50.364 52.037 -0.088 0.000 0.809 68 A CB -0.139 18.975 19.000 0.189 0.000 1.114 68 A HN 0.557 nan 8.150 nan 0.000 0.479 69 P HA 0.057 nan 4.420 nan 0.000 0.259 69 P C 0.658 177.914 177.300 -0.074 0.000 1.163 69 P CA 0.880 63.993 63.100 0.023 0.000 0.760 69 P CB 0.917 32.622 31.700 0.008 0.000 0.762 70 A N 3.670 126.437 122.820 -0.089 0.000 2.508 70 A HA 0.503 4.824 4.320 0.001 0.000 0.257 70 A C 0.866 178.426 177.584 -0.041 0.000 1.226 70 A CA 0.079 51.931 52.037 -0.309 0.000 0.947 70 A CB -0.168 18.475 19.000 -0.594 0.000 1.079 70 A HN 0.541 nan 8.150 nan 0.000 0.531 71 A N -0.161 122.704 122.820 0.075 0.000 2.545 71 A HA 0.453 4.774 4.320 0.001 0.000 0.253 71 A C 1.512 179.225 177.584 0.215 0.000 1.074 71 A CA 0.927 53.045 52.037 0.134 0.000 0.760 71 A CB -0.611 18.502 19.000 0.189 0.000 1.005 71 A HN 1.916 nan 8.150 nan 0.000 0.506 72 G N 1.365 110.274 108.800 0.182 0.000 2.253 72 G HA2 -0.180 3.781 3.960 0.001 0.000 0.209 72 G HA3 -0.180 3.781 3.960 0.001 0.000 0.209 72 G C 0.610 175.610 174.900 0.167 0.000 0.997 72 G CA 0.407 45.624 45.100 0.196 0.000 0.640 72 G HN 0.881 nan 8.290 nan 0.000 0.496 73 H N 0.433 119.512 119.070 0.015 0.000 2.551 73 H HA 0.198 4.755 4.556 0.001 0.000 0.271 73 H C 2.171 177.480 175.328 -0.032 0.000 0.984 73 H CA 0.687 56.727 56.048 -0.013 0.000 1.164 73 H CB 0.608 30.335 29.762 -0.058 0.000 1.437 73 H HN 0.471 nan 8.280 nan 0.000 0.550 74 E N 1.744 121.993 120.200 0.081 0.000 2.049 74 E HA -0.195 4.155 4.350 0.001 0.000 0.198 74 E C 2.435 179.035 176.600 -0.000 0.000 1.007 74 E CA 1.447 57.859 56.400 0.019 0.000 0.809 74 E CB -0.125 29.572 29.700 -0.005 0.000 0.749 74 E HN 0.407 nan 8.360 nan 0.000 0.450 75 A N 0.954 123.768 122.820 -0.010 0.000 1.865 75 A HA -0.147 4.174 4.320 0.001 0.000 0.217 75 A C 2.388 179.952 177.584 -0.033 0.000 1.191 75 A CA 2.213 54.222 52.037 -0.047 0.000 0.623 75 A CB -1.078 17.893 19.000 -0.048 0.000 0.826 75 A HN 0.305 nan 8.150 nan 0.000 0.444 76 A N -0.842 121.967 122.820 -0.018 0.000 1.858 76 A HA -0.234 4.087 4.320 0.001 0.000 0.216 76 A C 2.166 179.755 177.584 0.010 0.000 1.190 76 A CA 1.782 53.809 52.037 -0.017 0.000 0.617 76 A CB -0.731 18.248 19.000 -0.034 0.000 0.827 76 A HN 0.648 nan 8.150 nan 0.000 0.443 77 Q N -0.661 119.156 119.800 0.029 0.000 2.084 77 Q HA -0.113 4.228 4.340 0.001 0.000 0.202 77 Q C 2.156 178.174 176.000 0.030 0.000 0.978 77 Q CA 1.656 57.476 55.803 0.028 0.000 0.844 77 Q CB -0.332 28.410 28.738 0.006 0.000 0.898 77 Q HN 0.479 nan 8.270 nan 0.000 0.426 78 V N 0.823 120.757 119.914 0.035 0.000 2.427 78 V HA -0.245 3.876 4.120 0.001 0.000 0.248 78 V C 2.216 178.408 176.094 0.164 0.000 1.051 78 V CA 1.618 63.973 62.300 0.091 0.000 1.048 78 V CB -0.853 31.010 31.823 0.066 0.000 0.666 78 V HN 0.382 nan 8.190 nan 0.000 0.456 79 A N 0.267 123.140 122.820 0.090 0.000 1.877 79 A HA -0.198 4.122 4.320 0.001 0.000 0.216 79 A C 2.157 179.831 177.584 0.151 0.000 1.186 79 A CA 2.032 54.151 52.037 0.137 0.000 0.620 79 A CB -0.550 18.485 19.000 0.058 0.000 0.822 79 A HN 0.504 nan 8.150 nan 0.000 0.443 80 I N -0.139 120.469 120.570 0.064 0.000 2.208 80 I HA -0.300 3.870 4.170 0.001 0.000 0.245 80 I C 2.944 179.085 176.117 0.039 0.000 1.097 80 I CA 1.110 62.429 61.300 0.032 0.000 1.363 80 I CB -0.404 37.610 38.000 0.022 0.000 1.051 80 I HN 0.357 nan 8.210 nan 0.000 0.413 81 A N -0.100 122.735 122.820 0.024 0.000 1.978 81 A HA -0.228 4.093 4.320 0.001 0.000 0.220 81 A C 2.125 179.615 177.584 -0.157 0.000 1.170 81 A CA 1.599 53.589 52.037 -0.078 0.000 0.636 81 A CB -0.804 18.107 19.000 -0.149 0.000 0.810 81 A HN 0.475 nan 8.150 nan 0.000 0.448 82 H N -1.488 117.635 119.070 0.088 0.000 2.562 82 H HA 0.278 4.834 4.556 0.001 0.000 0.267 82 H C 2.208 177.681 175.328 0.242 0.000 0.959 82 H CA 0.804 56.938 56.048 0.144 0.000 1.204 82 H CB 0.091 29.914 29.762 0.102 0.000 1.430 82 H HN 0.543 nan 8.280 nan 0.000 0.545 83 A N 1.379 124.327 122.820 0.213 0.000 2.167 83 A HA 0.123 4.444 4.320 0.001 0.000 0.214 83 A C 1.351 178.933 177.584 -0.004 0.000 1.151 83 A CA 0.141 52.162 52.037 -0.026 0.000 0.735 83 A CB -0.334 18.544 19.000 -0.204 0.000 0.802 83 A HN 0.378 nan 8.150 nan 0.000 0.467 84 I N -4.985 115.610 120.570 0.041 0.000 3.237 84 I HA 0.581 4.751 4.170 0.001 0.000 0.308 84 I C -0.435 175.732 176.117 0.083 0.000 1.093 84 I CA -1.446 59.888 61.300 0.057 0.000 1.001 84 I CB 1.539 39.569 38.000 0.050 0.000 1.245 84 I HN -0.184 nan 8.210 nan 0.000 0.485 85 R N 2.346 122.929 120.500 0.138 0.000 2.280 85 R HA 0.385 4.726 4.340 0.001 0.000 0.326 85 R C -2.475 173.907 176.300 0.137 0.000 1.080 85 R CA -1.694 54.497 56.100 0.153 0.000 1.002 85 R CB 0.463 30.910 30.300 0.245 0.000 1.136 85 R HN 0.438 nan 8.270 nan 0.000 0.509 86 P HA -0.085 nan 4.420 nan 0.000 0.263 86 P C 0.704 178.027 177.300 0.038 0.000 1.195 86 P CA 0.981 64.088 63.100 0.013 0.000 0.762 86 P CB 1.031 32.702 31.700 -0.049 0.000 0.799 87 G N 2.637 111.448 108.800 0.019 0.000 2.234 87 G HA2 -0.347 3.614 3.960 0.001 0.000 0.235 87 G HA3 -0.347 3.614 3.960 0.001 0.000 0.235 87 G C 0.317 175.295 174.900 0.130 0.000 0.997 87 G CA 0.265 45.382 45.100 0.028 0.000 0.623 87 G HN 0.509 nan 8.290 nan 0.000 0.514 88 F N 1.653 121.610 119.950 0.012 0.000 2.479 88 F HA 0.411 4.938 4.527 0.001 0.000 0.280 88 F C 0.852 176.740 175.800 0.147 0.000 0.982 88 F CA 0.589 58.631 58.000 0.069 0.000 1.276 88 F CB 0.172 39.205 39.000 0.056 0.000 1.137 88 F HN 0.039 nan 8.300 nan 0.000 0.660 89 D N -0.216 120.206 120.400 0.037 0.000 2.358 89 D HA 0.050 4.691 4.640 0.001 0.000 0.244 89 D C -1.033 175.353 176.300 0.144 0.000 1.163 89 D CA 0.281 54.282 54.000 0.001 0.000 0.945 89 D CB 0.495 41.333 40.800 0.063 0.000 1.152 89 D HN 0.085 nan 8.370 nan 0.000 0.451 90 W N -0.067 121.183 121.300 -0.083 0.000 2.578 90 W HA 0.460 5.121 4.660 0.001 0.000 0.346 90 W C -0.485 176.034 176.519 -0.001 0.000 1.075 90 W CA -0.624 56.693 57.345 -0.048 0.000 1.233 90 W CB 1.132 30.586 29.460 -0.010 0.000 1.358 90 W HN -0.101 nan 8.180 nan 0.000 0.574 91 V N 3.049 123.020 119.914 0.096 0.000 2.588 91 V HA 0.412 4.533 4.120 0.001 0.000 0.304 91 V C -1.160 174.826 176.094 -0.180 0.000 1.042 91 V CA -1.034 61.316 62.300 0.083 0.000 0.877 91 V CB 1.409 33.337 31.823 0.175 0.000 0.996 91 V HN 0.234 nan 8.190 nan 0.000 0.425 92 F N 6.516 126.512 119.950 0.076 0.000 2.363 92 F HA 0.461 4.989 4.527 0.001 0.000 0.366 92 F C -1.996 173.903 175.800 0.164 0.000 1.083 92 F CA -2.156 55.930 58.000 0.144 0.000 1.176 92 F CB 1.459 40.569 39.000 0.184 0.000 1.432 92 F HN 0.322 nan 8.300 nan 0.000 0.482 93 P HA 0.236 nan 4.420 nan 0.000 0.282 93 P C -1.247 175.999 177.300 -0.091 0.000 1.287 93 P CA -0.221 62.840 63.100 -0.064 0.000 0.792 93 P CB 1.673 33.121 31.700 -0.420 0.000 1.163 94 Y N -2.032 118.128 120.300 -0.233 0.000 2.659 94 Y HA 0.391 4.942 4.550 0.001 0.000 0.333 94 Y C 1.539 177.253 175.900 -0.310 0.000 1.064 94 Y CA -1.280 56.611 58.100 -0.347 0.000 1.141 94 Y CB -0.621 37.669 38.460 -0.283 0.000 1.316 94 Y HN 0.430 nan 8.280 nan 0.000 0.509 95 Y N -0.619 119.548 120.300 -0.221 0.000 2.446 95 Y HA -0.036 4.514 4.550 0.001 0.000 0.287 95 Y C 1.840 177.525 175.900 -0.359 0.000 1.159 95 Y CA 1.568 59.500 58.100 -0.281 0.000 1.297 95 Y CB -0.454 37.920 38.460 -0.143 0.000 0.974 95 Y HN 0.655 nan 8.280 nan 0.000 0.557 96 R N 0.622 120.419 120.500 -1.173 0.000 2.317 96 R HA 0.018 4.359 4.340 0.001 0.000 0.208 96 R C 0.117 175.916 176.300 -0.836 0.000 0.914 96 R CA 0.216 55.772 56.100 -0.907 0.000 1.060 96 R CB -0.015 29.632 30.300 -1.089 0.000 1.015 96 R HN 0.322 nan 8.270 nan 0.000 0.498 97 D N 0.514 120.535 120.400 -0.632 0.000 2.413 97 D HA -0.041 4.600 4.640 0.001 0.000 0.237 97 D C 1.048 177.258 176.300 -0.150 0.000 1.171 97 D CA 0.183 53.992 54.000 -0.319 0.000 0.839 97 D CB 0.054 40.809 40.800 -0.074 0.000 0.950 97 D HN 0.542 nan 8.370 nan 0.000 0.499 98 H N -1.166 117.853 119.070 -0.084 0.000 2.456 98 H HA -0.030 4.527 4.556 0.001 0.000 0.296 98 H C 1.878 177.121 175.328 -0.141 0.000 1.079 98 H CA 1.159 57.162 56.048 -0.075 0.000 1.322 98 H CB -0.230 29.485 29.762 -0.079 0.000 1.388 98 H HN 0.118 nan 8.280 nan 0.000 0.538 99 G N 1.932 110.619 108.800 -0.189 0.000 2.403 99 G HA2 -0.184 3.777 3.960 0.001 0.000 0.216 99 G HA3 -0.184 3.777 3.960 0.001 0.000 0.216 99 G C 1.759 176.609 174.900 -0.084 0.000 1.154 99 G CA 0.651 45.691 45.100 -0.100 0.000 0.784 99 G HN 0.383 nan 8.290 nan 0.000 0.538 100 L N 1.540 122.716 121.223 -0.078 0.000 2.046 100 L HA 0.205 4.546 4.340 0.001 0.000 0.208 100 L C 2.931 179.726 176.870 -0.124 0.000 1.077 100 L CA 2.114 56.932 54.840 -0.036 0.000 0.747 100 L CB -0.882 41.211 42.059 0.057 0.000 0.896 100 L HN 0.212 nan 8.230 nan 0.000 0.432 101 A N -0.503 122.187 122.820 -0.218 0.000 1.902 101 A HA -0.200 4.121 4.320 0.001 0.000 0.217 101 A C 2.262 179.638 177.584 -0.347 0.000 1.181 101 A CA 1.971 53.662 52.037 -0.578 0.000 0.623 101 A CB -1.014 17.620 19.000 -0.610 0.000 0.818 101 A HN 0.499 nan 8.150 nan 0.000 0.443 102 L N -0.247 120.863 121.223 -0.189 0.000 1.994 102 L HA -0.041 4.300 4.340 0.001 0.000 0.208 102 L C 2.702 179.500 176.870 -0.121 0.000 1.071 102 L CA 2.258 57.019 54.840 -0.131 0.000 0.745 102 L CB -0.793 41.216 42.059 -0.083 0.000 0.892 102 L HN 0.331 nan 8.230 nan 0.000 0.431 103 A N -1.072 121.685 122.820 -0.104 0.000 2.019 103 A HA -0.179 4.142 4.320 0.001 0.000 0.219 103 A C 2.180 179.665 177.584 -0.165 0.000 1.164 103 A CA 1.707 53.690 52.037 -0.090 0.000 0.644 103 A CB -0.855 18.117 19.000 -0.047 0.000 0.805 103 A HN 0.461 nan 8.150 nan 0.000 0.449 104 L N -1.575 119.536 121.223 -0.186 0.000 2.291 104 L HA 0.202 4.542 4.340 0.001 0.000 0.214 104 L C 1.659 178.427 176.870 -0.171 0.000 1.120 104 L CA 1.799 56.522 54.840 -0.195 0.000 0.799 104 L CB -0.006 41.912 42.059 -0.234 0.000 0.925 104 L HN 0.639 nan 8.230 nan 0.000 0.446 105 G N -1.363 107.341 108.800 -0.161 0.000 2.205 105 G HA2 -0.196 3.765 3.960 0.001 0.000 0.180 105 G HA3 -0.196 3.765 3.960 0.001 0.000 0.180 105 G C 0.391 175.214 174.900 -0.128 0.000 1.004 105 G CA -0.060 44.968 45.100 -0.120 0.000 0.670 105 G HN 0.203 nan 8.290 nan 0.000 0.496 106 I N 2.783 123.241 120.570 -0.187 0.000 2.668 106 I HA 0.156 4.327 4.170 0.001 0.000 0.285 106 I C -1.578 174.471 176.117 -0.114 0.000 1.168 106 I CA -1.366 59.828 61.300 -0.177 0.000 1.424 106 I CB 0.622 38.454 38.000 -0.279 0.000 1.377 106 I HN -0.072 nan 8.210 nan 0.000 0.560 107 P HA -0.011 nan 4.420 nan 0.000 0.264 107 P C 0.793 178.070 177.300 -0.038 0.000 1.183 107 P CA 0.049 63.120 63.100 -0.049 0.000 0.763 107 P CB 0.568 32.247 31.700 -0.035 0.000 0.807 108 L N 2.699 123.905 121.223 -0.027 0.000 2.187 108 L HA -0.229 4.112 4.340 0.001 0.000 0.213 108 L C 2.341 179.212 176.870 0.001 0.000 1.100 108 L CA 1.614 56.448 54.840 -0.010 0.000 0.765 108 L CB -0.421 41.634 42.059 -0.007 0.000 0.904 108 L HN 0.496 nan 8.230 nan 0.000 0.437 109 K N 0.395 120.792 120.400 -0.005 0.000 2.063 109 K HA -0.222 4.098 4.320 0.001 0.000 0.208 109 K C 1.806 178.408 176.600 0.004 0.000 1.048 109 K CA 1.657 57.943 56.287 -0.001 0.000 0.928 109 K CB 0.040 32.538 32.500 -0.002 0.000 0.713 109 K HN 0.395 nan 8.250 nan 0.000 0.442 110 E N 0.423 120.622 120.200 -0.001 0.000 2.112 110 E HA -0.101 4.249 4.350 0.001 0.000 0.190 110 E C 2.125 178.736 176.600 0.017 0.000 0.979 110 E CA 0.810 57.212 56.400 0.004 0.000 0.814 110 E CB 0.030 29.723 29.700 -0.011 0.000 0.762 110 E HN 0.291 nan 8.360 nan 0.000 0.460 111 L N 0.639 121.873 121.223 0.018 0.000 2.056 111 L HA -0.164 4.177 4.340 0.001 0.000 0.207 111 L C 2.381 179.287 176.870 0.060 0.000 1.078 111 L CA 0.915 55.788 54.840 0.055 0.000 0.749 111 L CB -0.263 41.835 42.059 0.065 0.000 0.901 111 L HN 0.158 nan 8.230 nan 0.000 0.433 112 L N -0.832 120.413 121.223 0.037 0.000 2.179 112 L HA -0.019 4.322 4.340 0.001 0.000 0.208 112 L C 2.655 179.514 176.870 -0.019 0.000 1.096 112 L CA 0.946 55.785 54.840 -0.002 0.000 0.779 112 L CB -0.953 41.110 42.059 0.007 0.000 0.922 112 L HN 0.272 nan 8.230 nan 0.000 0.443 113 G N -0.893 107.908 108.800 0.001 0.000 2.422 113 G HA2 -0.285 3.676 3.960 0.001 0.000 0.218 113 G HA3 -0.285 3.676 3.960 0.001 0.000 0.218 113 G C 1.548 176.453 174.900 0.008 0.000 1.146 113 G CA 0.286 45.389 45.100 0.004 0.000 0.769 113 G HN 0.228 nan 8.290 nan 0.000 0.547 114 Q N -0.355 119.457 119.800 0.020 0.000 2.123 114 Q HA 0.018 4.359 4.340 0.001 0.000 0.199 114 Q C 2.577 178.584 176.000 0.011 0.000 0.966 114 Q CA 0.696 56.520 55.803 0.034 0.000 0.845 114 Q CB -0.223 28.555 28.738 0.068 0.000 0.907 114 Q HN 0.330 nan 8.270 nan 0.000 0.439 115 M N -0.066 119.514 119.600 -0.033 0.000 2.213 115 M HA -0.119 4.362 4.480 0.001 0.000 0.263 115 M C 1.556 177.803 176.300 -0.089 0.000 1.062 115 M CA 0.945 56.180 55.300 -0.108 0.000 1.105 115 M CB -0.544 31.877 32.600 -0.299 0.000 1.385 115 M HN 0.121 nan 8.290 nan 0.000 0.417 116 L N -0.600 120.583 121.223 -0.067 0.000 2.640 116 L HA 0.347 4.688 4.340 0.001 0.000 0.230 116 L C 1.014 177.863 176.870 -0.036 0.000 1.123 116 L CA 0.127 54.934 54.840 -0.055 0.000 0.900 116 L CB -0.787 41.240 42.059 -0.054 0.000 1.146 116 L HN 0.390 nan 8.230 nan 0.000 0.484 117 A N 0.032 122.840 122.820 -0.020 0.000 2.739 117 A HA -0.196 4.125 4.320 0.001 0.000 0.296 117 A C 0.873 178.449 177.584 -0.014 0.000 1.488 117 A CA 0.964 52.996 52.037 -0.009 0.000 0.746 117 A CB -2.548 16.440 19.000 -0.021 0.000 1.047 117 A HN 0.456 nan 8.150 nan 0.000 0.477 118 T N -2.987 111.563 114.554 -0.007 0.000 2.910 118 T HA 0.653 5.004 4.350 0.001 0.000 0.279 118 T C 1.020 175.729 174.700 0.016 0.000 0.989 118 T CA -0.151 61.938 62.100 -0.018 0.000 0.968 118 T CB 0.963 69.818 68.868 -0.022 0.000 1.135 118 T HN 0.284 nan 8.240 nan 0.000 0.562 119 K N 0.105 120.504 120.400 -0.003 0.000 2.442 119 K HA 0.016 4.336 4.320 0.001 0.000 0.198 119 K C 2.146 178.811 176.600 0.109 0.000 1.044 119 K CA 0.856 57.186 56.287 0.072 0.000 0.948 119 K CB -0.489 32.015 32.500 0.006 0.000 0.762 119 K HN 0.694 nan 8.250 nan 0.000 0.472 120 A N 1.701 124.555 122.820 0.056 0.000 2.119 120 A HA -0.107 4.213 4.320 0.001 0.000 0.217 120 A C 0.684 178.299 177.584 0.051 0.000 1.153 120 A CA 0.486 52.550 52.037 0.046 0.000 0.692 120 A CB -0.186 18.827 19.000 0.021 0.000 0.799 120 A HN 0.206 nan 8.150 nan 0.000 0.458 121 D N 0.145 120.584 120.400 0.065 0.000 2.339 121 D HA 0.188 4.829 4.640 0.001 0.000 0.256 121 D C -1.401 174.940 176.300 0.067 0.000 1.214 121 D CA -2.162 51.874 54.000 0.060 0.000 0.877 121 D CB 1.066 41.902 40.800 0.061 0.000 1.111 121 D HN 0.088 nan 8.370 nan 0.000 0.478 122 P HA -0.090 nan 4.420 nan 0.000 0.228 122 P C 0.204 177.499 177.300 -0.008 0.000 1.151 122 P CA 0.580 63.686 63.100 0.010 0.000 0.770 122 P CB 0.371 32.067 31.700 -0.006 0.000 0.786 123 N N 0.456 119.164 118.700 0.013 0.000 2.336 123 N HA 0.033 4.774 4.740 0.001 0.000 0.189 123 N C 0.258 175.778 175.510 0.018 0.000 1.113 123 N CA 0.044 53.093 53.050 -0.002 0.000 0.858 123 N CB -0.054 38.440 38.487 0.013 0.000 0.970 123 N HN 0.167 nan 8.380 nan 0.000 0.471 124 K N -0.164 120.278 120.400 0.071 0.000 3.069 124 K HA -0.198 4.122 4.320 0.001 0.000 0.267 124 K C 0.634 177.335 176.600 0.169 0.000 1.082 124 K CA 0.391 56.794 56.287 0.193 0.000 0.782 124 K CB -1.870 30.709 32.500 0.131 0.000 1.230 124 K HN 0.397 nan 8.250 nan 0.000 0.488 125 G N 0.548 109.402 108.800 0.089 0.000 2.258 125 G HA2 -0.380 3.580 3.960 0.001 0.000 0.274 125 G HA3 -0.380 3.580 3.960 0.001 0.000 0.274 125 G C 0.887 175.794 174.900 0.012 0.000 1.021 125 G CA 0.709 45.834 45.100 0.042 0.000 0.798 125 G HN 0.368 nan 8.290 nan 0.000 0.507 126 R N -0.632 119.869 120.500 0.002 0.000 2.115 126 R HA 0.029 4.370 4.340 0.001 0.000 0.226 126 R C 1.428 177.679 176.300 -0.082 0.000 1.100 126 R CA 1.247 57.324 56.100 -0.037 0.000 0.980 126 R CB 0.004 30.277 30.300 -0.045 0.000 0.875 126 R HN 0.706 nan 8.270 nan 0.000 0.445 127 Q N -0.038 119.705 119.800 -0.096 0.000 2.495 127 Q HA 0.383 4.724 4.340 0.001 0.000 0.283 127 Q C -0.011 175.867 176.000 -0.204 0.000 1.097 127 Q CA -0.755 54.928 55.803 -0.200 0.000 0.836 127 Q CB 2.030 30.592 28.738 -0.293 0.000 1.426 127 Q HN 0.012 nan 8.270 nan 0.000 0.459 128 M N -0.636 118.764 119.600 -0.334 0.000 2.167 128 M HA 0.372 4.852 4.480 0.001 0.000 0.300 128 M C -2.336 173.944 176.300 -0.034 0.000 1.171 128 M CA -1.427 53.749 55.300 -0.207 0.000 1.171 128 M CB -0.588 31.844 32.600 -0.280 0.000 1.396 128 M HN 0.131 nan 8.290 nan 0.000 0.466 129 P HA -0.038 nan 4.420 nan 0.000 0.269 129 P C -0.711 176.873 177.300 0.473 0.000 1.211 129 P CA 0.494 63.729 63.100 0.227 0.000 0.781 129 P CB 0.263 32.071 31.700 0.180 0.000 0.877 130 E N -0.565 119.853 120.200 0.364 0.000 2.759 130 E HA -0.223 4.128 4.350 0.001 0.000 0.280 130 E C -0.631 176.082 176.600 0.187 0.000 1.009 130 E CA 0.866 57.483 56.400 0.362 0.000 0.849 130 E CB -2.421 27.564 29.700 0.475 0.000 1.415 130 E HN 0.650 nan 8.360 nan 0.000 0.412 131 H N -1.010 118.158 119.070 0.164 0.000 2.624 131 H HA 0.230 4.787 4.556 0.001 0.000 0.233 131 H C -2.199 173.192 175.328 0.105 0.000 1.376 131 H CA -1.178 54.939 56.048 0.115 0.000 1.137 131 H CB 0.628 30.426 29.762 0.060 0.000 1.867 131 H HN 0.098 nan 8.280 nan 0.000 0.547 132 P HA 0.371 nan 4.420 nan 0.000 0.273 132 P C 0.346 177.797 177.300 0.252 0.000 1.250 132 P CA -0.074 63.163 63.100 0.228 0.000 0.793 132 P CB 1.645 33.504 31.700 0.264 0.000 1.011 133 G N -1.283 107.656 108.800 0.231 0.000 2.691 133 G HA2 0.447 4.408 3.960 0.001 0.000 0.298 133 G HA3 0.447 4.408 3.960 0.001 0.000 0.298 133 G C -1.750 173.220 174.900 0.117 0.000 1.471 133 G CA -0.301 44.914 45.100 0.192 0.000 0.912 133 G HN 0.562 nan 8.290 nan 0.000 0.553 134 S N 0.841 116.605 115.700 0.107 0.000 2.677 134 S HA 0.435 4.905 4.470 0.001 0.000 0.283 134 S C 0.864 175.414 174.600 -0.084 0.000 1.159 134 S CA -0.452 57.745 58.200 -0.005 0.000 1.001 134 S CB 1.751 64.928 63.200 -0.039 0.000 1.032 134 S HN 0.816 nan 8.310 nan 0.000 0.487 135 K N 3.731 124.070 120.400 -0.101 0.000 2.057 135 K HA 0.024 4.345 4.320 0.001 0.000 0.206 135 K C 1.989 178.494 176.600 -0.158 0.000 1.050 135 K CA 1.438 57.640 56.287 -0.141 0.000 0.935 135 K CB -0.487 31.965 32.500 -0.080 0.000 0.715 135 K HN 0.723 nan 8.250 nan 0.000 0.439 136 A N 1.155 123.911 122.820 -0.106 0.000 1.948 136 A HA -0.115 4.206 4.320 0.001 0.000 0.220 136 A C 1.711 179.224 177.584 -0.117 0.000 1.177 136 A CA 1.330 53.313 52.037 -0.090 0.000 0.636 136 A CB -0.336 18.625 19.000 -0.065 0.000 0.815 136 A HN 0.364 nan 8.150 nan 0.000 0.449 137 L N -0.659 120.479 121.223 -0.141 0.000 2.872 137 L HA 0.156 4.497 4.340 0.001 0.000 0.245 137 L C -0.335 176.402 176.870 -0.222 0.000 1.211 137 L CA -0.382 54.369 54.840 -0.148 0.000 1.013 137 L CB -0.206 41.771 42.059 -0.136 0.000 1.326 137 L HN 0.316 nan 8.230 nan 0.000 0.525 138 N N 0.621 119.066 118.700 -0.425 0.000 2.716 138 N HA -0.277 4.464 4.740 0.001 0.000 0.250 138 N C -0.403 174.806 175.510 -0.503 0.000 1.033 138 N CA 0.923 53.439 53.050 -0.890 0.000 0.727 138 N CB -1.328 36.404 38.487 -1.258 0.000 0.950 138 N HN 0.230 nan 8.380 nan 0.000 0.541 139 F N 1.084 120.785 119.950 -0.415 0.000 2.329 139 F HA 0.355 4.882 4.527 0.001 0.000 0.362 139 F C 0.143 175.827 175.800 -0.193 0.000 1.113 139 F CA -1.341 56.511 58.000 -0.247 0.000 1.212 139 F CB 0.003 38.906 39.000 -0.162 0.000 1.509 139 F HN 0.026 nan 8.300 nan 0.000 0.546 140 F N 4.259 123.869 119.950 -0.565 0.000 2.549 140 F HA -0.018 4.510 4.527 0.001 0.000 0.400 140 F C 1.109 176.718 175.800 -0.318 0.000 1.011 140 F CA 0.347 58.081 58.000 -0.444 0.000 1.148 140 F CB -0.012 38.580 39.000 -0.681 0.000 0.993 140 F HN 0.325 nan 8.300 nan 0.000 0.540 141 T N 6.298 120.584 114.554 -0.446 0.000 2.750 141 T HA 0.043 4.394 4.350 0.001 0.000 0.277 141 T C 0.364 174.938 174.700 -0.210 0.000 0.996 141 T CA -0.407 61.526 62.100 -0.279 0.000 1.195 141 T CB -0.261 68.455 68.868 -0.253 0.000 0.963 141 T HN 0.371 nan 8.240 nan 0.000 0.516 142 V N 3.086 122.929 119.914 -0.118 0.000 2.843 142 V HA 0.254 4.375 4.120 0.001 0.000 0.305 142 V C 0.772 176.912 176.094 0.077 0.000 1.120 142 V CA 0.045 62.299 62.300 -0.077 0.000 1.254 142 V CB -0.084 31.644 31.823 -0.158 0.000 0.901 142 V HN 1.078 nan 8.190 nan 0.000 0.503 143 A N 3.891 126.774 122.820 0.104 0.000 2.355 143 A HA 0.620 4.941 4.320 0.001 0.000 0.324 143 A C 1.008 178.743 177.584 0.252 0.000 1.117 143 A CA -0.168 51.987 52.037 0.196 0.000 0.785 143 A CB 1.569 20.682 19.000 0.188 0.000 1.254 143 A HN 0.759 nan 8.150 nan 0.000 0.453 144 S N 1.354 117.232 115.700 0.298 0.000 2.356 144 S HA -0.006 4.464 4.470 0.001 0.000 0.223 144 S C -1.233 173.508 174.600 0.236 0.000 1.032 144 S CA 1.070 59.452 58.200 0.304 0.000 1.005 144 S CB -1.220 62.085 63.200 0.176 0.000 0.867 144 S HN 0.809 nan 8.310 nan 0.000 0.449 145 P HA 0.002 nan 4.420 nan 0.000 0.268 145 P C 0.784 178.247 177.300 0.271 0.000 1.189 145 P CA 0.066 63.284 63.100 0.196 0.000 0.771 145 P CB 0.294 32.097 31.700 0.171 0.000 0.822 146 I N 1.341 122.063 120.570 0.254 0.000 2.127 146 I HA -0.205 3.966 4.170 0.001 0.000 0.241 146 I C 1.789 178.110 176.117 0.340 0.000 1.075 146 I CA 2.238 63.715 61.300 0.295 0.000 1.334 146 I CB -2.204 35.918 38.000 0.203 0.000 1.040 146 I HN 0.433 nan 8.210 nan 0.000 0.405 147 A N -0.248 122.732 122.820 0.266 0.000 2.610 147 A HA 0.217 4.537 4.320 0.001 0.000 0.291 147 A C 1.783 179.474 177.584 0.179 0.000 1.116 147 A CA 0.444 52.607 52.037 0.209 0.000 0.963 147 A CB -0.334 18.727 19.000 0.101 0.000 1.220 147 A HN 0.382 nan 8.150 nan 0.000 0.530 148 S N 0.743 116.619 115.700 0.294 0.000 2.469 148 S HA -0.199 4.272 4.470 0.001 0.000 0.238 148 S C 1.636 176.401 174.600 0.275 0.000 0.998 148 S CA 1.318 59.660 58.200 0.236 0.000 0.957 148 S CB -0.822 62.518 63.200 0.233 0.000 0.764 148 S HN 0.819 nan 8.310 nan 0.000 0.514 149 H N 0.479 119.676 119.070 0.212 0.000 2.547 149 H HA 0.316 4.873 4.556 0.001 0.000 0.266 149 H C 1.639 177.034 175.328 0.112 0.000 0.988 149 H CA 0.512 56.716 56.048 0.261 0.000 1.147 149 H CB -0.810 29.192 29.762 0.401 0.000 1.365 149 H HN 0.366 nan 8.280 nan 0.000 0.589 150 V N 1.861 121.618 119.914 -0.262 0.000 2.283 150 V HA -0.093 4.028 4.120 0.001 0.000 0.243 150 V C -0.328 175.620 176.094 -0.244 0.000 1.039 150 V CA 1.471 63.594 62.300 -0.295 0.000 1.016 150 V CB -1.159 30.420 31.823 -0.405 0.000 0.650 150 V HN 0.381 nan 8.190 nan 0.000 0.449 151 P HA -0.068 nan 4.420 nan 0.000 0.215 151 P C -1.371 175.813 177.300 -0.193 0.000 1.153 151 P CA 1.729 64.741 63.100 -0.147 0.000 0.853 151 P CB -1.131 30.531 31.700 -0.063 0.000 0.788 152 P HA -0.173 nan 4.420 nan 0.000 0.215 152 P C 1.475 178.308 177.300 -0.778 0.000 1.153 152 P CA 1.995 64.902 63.100 -0.321 0.000 0.853 152 P CB -0.641 30.968 31.700 -0.153 0.000 0.788 153 A N -0.010 122.139 122.820 -1.118 0.000 1.908 153 A HA -0.179 4.142 4.320 0.001 0.000 0.218 153 A C 2.321 179.444 177.584 -0.769 0.000 1.181 153 A CA 2.272 53.353 52.037 -1.594 0.000 0.627 153 A CB -1.643 16.758 19.000 -0.997 0.000 0.818 153 A HN 0.200 nan 8.150 nan 0.000 0.445 154 A N -0.526 122.036 122.820 -0.431 0.000 1.877 154 A HA 0.108 4.428 4.320 0.001 0.000 0.216 154 A C 2.451 179.791 177.584 -0.407 0.000 1.186 154 A CA 2.013 53.859 52.037 -0.319 0.000 0.620 154 A CB -1.458 17.401 19.000 -0.236 0.000 0.822 154 A HN 0.763 nan 8.150 nan 0.000 0.443 155 G N -0.513 108.068 108.800 -0.365 0.000 2.446 155 G HA2 -0.021 3.940 3.960 0.001 0.000 0.217 155 G HA3 -0.021 3.940 3.960 0.001 0.000 0.217 155 G C 1.770 176.459 174.900 -0.352 0.000 1.168 155 G CA 1.579 46.493 45.100 -0.309 0.000 0.771 155 G HN 0.829 nan 8.290 nan 0.000 0.551 156 A N 1.211 123.767 122.820 -0.441 0.000 1.908 156 A HA 0.208 4.529 4.320 0.001 0.000 0.218 156 A C 2.834 180.155 177.584 -0.438 0.000 1.181 156 A CA 2.411 54.161 52.037 -0.478 0.000 0.627 156 A CB -0.847 17.862 19.000 -0.486 0.000 0.818 156 A HN 0.841 nan 8.150 nan 0.000 0.445 157 A N -0.047 122.528 122.820 -0.408 0.000 1.902 157 A HA -0.100 4.221 4.320 0.001 0.000 0.217 157 A C 2.116 179.517 177.584 -0.304 0.000 1.181 157 A CA 1.546 53.380 52.037 -0.339 0.000 0.623 157 A CB -0.631 18.168 19.000 -0.334 0.000 0.818 157 A HN 0.513 nan 8.150 nan 0.000 0.443 158 I N -0.733 119.637 120.570 -0.334 0.000 2.286 158 I HA -0.222 3.948 4.170 0.001 0.000 0.248 158 I C 2.804 178.782 176.117 -0.233 0.000 1.115 158 I CA 1.512 62.630 61.300 -0.304 0.000 1.392 158 I CB -0.275 37.496 38.000 -0.382 0.000 1.065 158 I HN 0.404 nan 8.210 nan 0.000 0.418 159 S N 0.682 116.236 115.700 -0.244 0.000 2.382 159 S HA -0.169 4.302 4.470 0.001 0.000 0.228 159 S C 2.109 176.595 174.600 -0.190 0.000 1.027 159 S CA 1.346 59.424 58.200 -0.203 0.000 0.991 159 S CB -0.130 62.929 63.200 -0.235 0.000 0.823 159 S HN 0.284 nan 8.310 nan 0.000 0.469 160 M N 0.818 120.278 119.600 -0.232 0.000 2.159 160 M HA -0.091 4.390 4.480 0.001 0.000 0.263 160 M C 2.278 178.497 176.300 -0.135 0.000 1.063 160 M CA 1.578 56.760 55.300 -0.197 0.000 1.110 160 M CB -0.314 32.144 32.600 -0.237 0.000 1.374 160 M HN 0.264 nan 8.290 nan 0.000 0.411 161 K N 1.210 121.524 120.400 -0.142 0.000 2.001 161 K HA -0.109 4.212 4.320 0.001 0.000 0.208 161 K C 1.785 178.336 176.600 -0.082 0.000 1.048 161 K CA 1.225 57.447 56.287 -0.107 0.000 0.932 161 K CB -0.120 32.305 32.500 -0.126 0.000 0.715 161 K HN 0.275 nan 8.250 nan 0.000 0.437 162 L N 0.899 122.067 121.223 -0.091 0.000 2.046 162 L HA -0.165 4.176 4.340 0.001 0.000 0.208 162 L C 2.237 179.078 176.870 -0.048 0.000 1.077 162 L CA 1.068 55.868 54.840 -0.066 0.000 0.747 162 L CB -0.371 41.647 42.059 -0.070 0.000 0.896 162 L HN 0.232 nan 8.230 nan 0.000 0.432 163 L N -0.593 120.596 121.223 -0.055 0.000 2.599 163 L HA 0.051 4.392 4.340 0.001 0.000 0.230 163 L C 0.596 177.456 176.870 -0.017 0.000 1.141 163 L CA 0.014 54.834 54.840 -0.034 0.000 0.877 163 L CB -0.252 41.782 42.059 -0.040 0.000 1.009 163 L HN 0.251 nan 8.230 nan 0.000 0.447 164 R N -0.216 120.271 120.500 -0.022 0.000 3.416 164 R HA -0.197 4.144 4.340 0.001 0.000 0.263 164 R C 1.378 177.695 176.300 0.028 0.000 1.053 164 R CA 0.702 56.802 56.100 -0.001 0.000 0.705 164 R CB -2.288 28.015 30.300 0.006 0.000 1.124 164 R HN 0.526 nan 8.270 nan 0.000 0.444 165 T N -4.093 110.473 114.554 0.020 0.000 3.023 165 T HA 0.129 4.480 4.350 0.001 0.000 0.266 165 T C 1.575 176.383 174.700 0.180 0.000 1.093 165 T CA 1.034 63.182 62.100 0.080 0.000 1.129 165 T CB 0.483 69.357 68.868 0.010 0.000 0.899 165 T HN 0.788 nan 8.240 nan 0.000 0.491 166 G N 0.884 109.748 108.800 0.106 0.000 2.176 166 G HA2 -0.242 3.718 3.960 0.001 0.000 0.253 166 G HA3 -0.242 3.718 3.960 0.001 0.000 0.253 166 G C -0.075 174.926 174.900 0.167 0.000 0.979 166 G CA 0.230 45.439 45.100 0.182 0.000 0.641 166 G HN 0.703 nan 8.290 nan 0.000 0.530 167 Q N -0.874 118.843 119.800 -0.138 0.000 2.316 167 Q HA 0.700 5.041 4.340 0.001 0.000 0.215 167 Q C 0.026 175.908 176.000 -0.197 0.000 1.020 167 Q CA -0.339 55.194 55.803 -0.451 0.000 0.970 167 Q CB 1.883 30.233 28.738 -0.647 0.000 1.187 167 Q HN 0.248 nan 8.270 nan 0.000 0.546 168 V N -0.284 119.530 119.914 -0.167 0.000 3.007 168 V HA 0.713 4.833 4.120 0.001 0.000 0.311 168 V C -1.365 174.689 176.094 -0.066 0.000 1.120 168 V CA -0.889 61.346 62.300 -0.109 0.000 0.980 168 V CB 2.105 33.890 31.823 -0.063 0.000 1.033 168 V HN 0.809 nan 8.190 nan 0.000 0.429 169 A N 2.725 125.487 122.820 -0.097 0.000 2.304 169 A HA 0.832 5.152 4.320 0.001 0.000 0.314 169 A C -0.635 176.902 177.584 -0.078 0.000 1.187 169 A CA -0.541 51.502 52.037 0.011 0.000 0.810 169 A CB 1.351 20.314 19.000 -0.062 0.000 1.183 169 A HN 1.375 nan 8.150 nan 0.000 0.487 170 V N -0.081 119.861 119.914 0.047 0.000 2.532 170 V HA 0.758 4.878 4.120 0.001 0.000 0.295 170 V C -0.063 176.085 176.094 0.090 0.000 1.041 170 V CA -0.875 61.407 62.300 -0.029 0.000 0.926 170 V CB 0.771 32.598 31.823 0.007 0.000 0.992 170 V HN 1.174 nan 8.190 nan 0.000 0.457 171 C N 5.507 124.817 119.300 0.017 0.000 2.397 171 C HA 0.851 5.312 4.460 0.001 0.000 0.325 171 C C 0.363 175.501 174.990 0.247 0.000 1.201 171 C CA 0.604 59.764 59.018 0.236 0.000 1.377 171 C CB 0.440 28.314 27.740 0.223 0.000 2.038 171 C HN 1.321 nan 8.230 nan 0.000 0.457 172 T N 2.719 117.438 114.554 0.274 0.000 2.945 172 T HA 0.932 5.283 4.350 0.001 0.000 0.286 172 T C -0.716 174.084 174.700 0.167 0.000 1.025 172 T CA -0.424 61.688 62.100 0.020 0.000 1.039 172 T CB 1.604 70.551 68.868 0.132 0.000 1.068 172 T HN 1.195 nan 8.240 nan 0.000 0.497 173 F N -2.048 117.874 119.950 -0.046 0.000 2.770 173 F HA 0.750 5.278 4.527 0.001 0.000 0.313 173 F C -0.057 175.340 175.800 -0.672 0.000 1.154 173 F CA -1.498 56.173 58.000 -0.548 0.000 0.923 173 F CB 0.478 39.438 39.000 -0.067 0.000 1.301 173 F HN 0.916 nan 8.300 nan 0.000 0.449 174 G N -0.214 108.229 108.800 -0.595 0.000 2.557 174 G HA2 0.340 4.301 3.960 0.001 0.000 0.292 174 G HA3 0.340 4.301 3.960 0.001 0.000 0.292 174 G C 0.185 175.117 174.900 0.053 0.000 1.237 174 G CA 0.005 44.992 45.100 -0.188 0.000 0.978 174 G HN 0.982 nan 8.290 nan 0.000 0.498 175 D N -0.966 119.467 120.400 0.055 0.000 2.224 175 D HA -0.056 4.585 4.640 0.001 0.000 0.205 175 D C 2.115 178.386 176.300 -0.048 0.000 0.965 175 D CA 1.063 55.076 54.000 0.022 0.000 0.852 175 D CB -0.640 40.182 40.800 0.037 0.000 0.947 175 D HN 0.464 nan 8.370 nan 0.000 0.494 176 G N 1.084 109.891 108.800 0.012 0.000 2.442 176 G HA2 -0.194 3.766 3.960 0.001 0.000 0.219 176 G HA3 -0.194 3.766 3.960 0.001 0.000 0.219 176 G C 1.834 176.691 174.900 -0.071 0.000 1.141 176 G CA 1.367 46.469 45.100 0.003 0.000 0.763 176 G HN 0.490 nan 8.290 nan 0.000 0.554 177 A N 0.855 123.625 122.820 -0.083 0.000 2.019 177 A HA -0.034 4.287 4.320 0.001 0.000 0.219 177 A C 2.538 179.805 177.584 -0.528 0.000 1.164 177 A CA 2.399 54.337 52.037 -0.165 0.000 0.644 177 A CB -1.013 17.947 19.000 -0.066 0.000 0.805 177 A HN 0.597 nan 8.150 nan 0.000 0.449 178 T N -3.312 110.748 114.554 -0.823 0.000 3.155 178 T HA 0.036 4.387 4.350 0.001 0.000 0.264 178 T C 1.410 175.629 174.700 -0.801 0.000 1.160 178 T CA 1.411 62.581 62.100 -1.549 0.000 1.075 178 T CB -0.256 67.833 68.868 -1.298 0.000 0.921 178 T HN 0.225 nan 8.240 nan 0.000 0.533 179 S N 0.394 115.862 115.700 -0.387 0.000 2.503 179 S HA 0.154 4.625 4.470 0.001 0.000 0.215 179 S C 0.652 175.207 174.600 -0.075 0.000 1.003 179 S CA -0.258 57.833 58.200 -0.183 0.000 0.910 179 S CB 0.124 63.256 63.200 -0.114 0.000 0.790 179 S HN 0.542 nan 8.310 nan 0.000 0.514 180 E N 0.947 121.118 120.200 -0.047 0.000 2.383 180 E HA 0.179 4.529 4.350 0.001 0.000 0.264 180 E C 1.245 177.933 176.600 0.146 0.000 1.050 180 E CA 0.004 56.436 56.400 0.053 0.000 0.896 180 E CB 0.888 30.631 29.700 0.070 0.000 0.982 180 E HN 0.296 nan 8.360 nan 0.000 0.424 181 G N 2.804 111.675 108.800 0.118 0.000 2.408 181 G HA2 -0.248 3.712 3.960 0.001 0.000 0.217 181 G HA3 -0.248 3.712 3.960 0.001 0.000 0.217 181 G C 0.908 175.920 174.900 0.186 0.000 1.150 181 G CA 0.409 45.602 45.100 0.155 0.000 0.776 181 G HN 0.392 nan 8.290 nan 0.000 0.542 182 D N -0.587 119.887 120.400 0.123 0.000 2.218 182 D HA -0.084 4.557 4.640 0.001 0.000 0.204 182 D C 1.720 178.032 176.300 0.020 0.000 0.976 182 D CA 0.400 54.438 54.000 0.064 0.000 0.853 182 D CB -0.239 40.592 40.800 0.052 0.000 0.939 182 D HN 0.560 nan 8.370 nan 0.000 0.481 183 W N 0.278 121.501 121.300 -0.129 0.000 2.354 183 W HA -0.269 4.391 4.660 0.001 0.000 0.315 183 W C 2.228 178.610 176.519 -0.229 0.000 1.206 183 W CA 1.276 58.458 57.345 -0.273 0.000 1.290 183 W CB -0.735 28.551 29.460 -0.290 0.000 1.152 183 W HN 0.031 nan 8.180 nan 0.000 0.489 184 Y N 1.241 121.618 120.300 0.129 0.000 2.145 184 Y HA -0.189 4.362 4.550 0.001 0.000 0.286 184 Y C 2.341 178.180 175.900 -0.101 0.000 1.145 184 Y CA 2.983 61.130 58.100 0.078 0.000 1.148 184 Y CB -1.104 37.530 38.460 0.290 0.000 0.981 184 Y HN 0.008 nan 8.280 nan 0.000 0.507 185 A N 0.174 122.954 122.820 -0.067 0.000 1.902 185 A HA -0.105 4.215 4.320 0.001 0.000 0.217 185 A C 2.466 179.873 177.584 -0.295 0.000 1.181 185 A CA 1.809 53.743 52.037 -0.171 0.000 0.623 185 A CB -1.715 17.274 19.000 -0.018 0.000 0.818 185 A HN 0.617 nan 8.150 nan 0.000 0.443 186 G N -0.095 108.500 108.800 -0.342 0.000 2.404 186 G HA2 -0.153 3.808 3.960 0.001 0.000 0.215 186 G HA3 -0.153 3.808 3.960 0.001 0.000 0.215 186 G C 1.519 176.055 174.900 -0.607 0.000 1.174 186 G CA 1.079 45.956 45.100 -0.373 0.000 0.780 186 G HN 0.472 nan 8.290 nan 0.000 0.537 187 I N 0.880 120.784 120.570 -1.109 0.000 2.394 187 I HA -0.149 4.022 4.170 0.001 0.000 0.251 187 I C 2.558 177.978 176.117 -1.161 0.000 1.136 187 I CA 1.127 61.482 61.300 -1.575 0.000 1.425 187 I CB -0.222 36.341 38.000 -2.396 0.000 1.079 187 I HN 0.173 nan 8.210 nan 0.000 0.425 188 N N 1.194 119.316 118.700 -0.964 0.000 2.120 188 N HA -0.263 4.477 4.740 0.001 0.000 0.188 188 N C 1.858 177.251 175.510 -0.196 0.000 1.024 188 N CA 1.444 54.203 53.050 -0.485 0.000 0.852 188 N CB -0.242 37.975 38.487 -0.449 0.000 1.003 188 N HN 0.194 nan 8.380 nan 0.000 0.424 189 F N 1.211 120.946 119.950 -0.358 0.000 2.134 189 F HA 0.103 4.631 4.527 0.001 0.000 0.299 189 F C 2.200 177.875 175.800 -0.208 0.000 1.097 189 F CA 1.186 59.045 58.000 -0.235 0.000 1.264 189 F CB -1.150 37.722 39.000 -0.213 0.000 1.001 189 F HN 0.136 nan 8.300 nan 0.000 0.479 190 A N 0.269 122.953 122.820 -0.227 0.000 1.902 190 A HA -0.023 4.298 4.320 0.001 0.000 0.217 190 A C 2.494 179.974 177.584 -0.174 0.000 1.181 190 A CA 1.967 53.847 52.037 -0.262 0.000 0.623 190 A CB -1.459 17.483 19.000 -0.097 0.000 0.818 190 A HN 0.443 nan 8.150 nan 0.000 0.443 191 A N -0.535 122.184 122.820 -0.169 0.000 1.877 191 A HA -0.022 4.299 4.320 0.001 0.000 0.216 191 A C 2.204 179.767 177.584 -0.036 0.000 1.186 191 A CA 1.803 53.787 52.037 -0.088 0.000 0.620 191 A CB -1.019 17.938 19.000 -0.071 0.000 0.822 191 A HN 0.424 nan 8.150 nan 0.000 0.443 192 V N 0.022 119.932 119.914 -0.007 0.000 2.469 192 V HA -0.225 3.896 4.120 0.001 0.000 0.251 192 V C 2.411 178.514 176.094 0.014 0.000 1.064 192 V CA 1.948 64.270 62.300 0.036 0.000 1.066 192 V CB -0.624 31.259 31.823 0.101 0.000 0.667 192 V HN 0.550 nan 8.190 nan 0.000 0.461 193 Q N -0.479 119.293 119.800 -0.048 0.000 2.425 193 Q HA 0.168 4.509 4.340 0.001 0.000 0.204 193 Q C 1.731 177.666 176.000 -0.108 0.000 0.933 193 Q CA 0.783 56.522 55.803 -0.107 0.000 0.939 193 Q CB 0.354 28.919 28.738 -0.288 0.000 1.044 193 Q HN 0.757 nan 8.270 nan 0.000 0.513 194 G N 1.458 110.205 108.800 -0.088 0.000 2.249 194 G HA2 -0.298 3.663 3.960 0.001 0.000 0.273 194 G HA3 -0.298 3.663 3.960 0.001 0.000 0.273 194 G C 0.289 175.125 174.900 -0.107 0.000 1.036 194 G CA 0.357 45.413 45.100 -0.073 0.000 0.824 194 G HN 0.525 nan 8.290 nan 0.000 0.504 195 A N 0.579 123.305 122.820 -0.157 0.000 2.425 195 A HA 0.630 4.950 4.320 0.001 0.000 0.249 195 A C -0.886 176.596 177.584 -0.170 0.000 1.084 195 A CA -0.716 51.204 52.037 -0.194 0.000 0.781 195 A CB 0.504 19.336 19.000 -0.280 0.000 1.019 195 A HN 0.287 nan 8.150 nan 0.000 0.490 196 P HA 0.289 nan 4.420 nan 0.000 0.237 196 P C -0.587 176.579 177.300 -0.223 0.000 1.788 196 P CA 0.551 63.554 63.100 -0.161 0.000 1.061 196 P CB -0.115 31.505 31.700 -0.132 0.000 1.967 197 A N 2.284 124.934 122.820 -0.283 0.000 2.386 197 A HA 0.624 4.945 4.320 0.001 0.000 0.311 197 A C -0.747 176.479 177.584 -0.598 0.000 1.068 197 A CA -0.674 51.063 52.037 -0.499 0.000 0.743 197 A CB 1.803 20.415 19.000 -0.647 0.000 1.258 197 A HN 0.145 nan 8.150 nan 0.000 0.429 198 V N 2.429 121.962 119.914 -0.635 0.000 2.407 198 V HA 0.435 4.555 4.120 0.001 0.000 0.291 198 V C -1.273 174.486 176.094 -0.558 0.000 1.018 198 V CA -0.233 61.800 62.300 -0.444 0.000 0.842 198 V CB 0.790 32.485 31.823 -0.213 0.000 0.996 198 V HN 0.686 nan 8.190 nan 0.000 0.426 199 F N 5.435 125.390 119.950 0.008 0.000 2.405 199 F HA 0.632 5.159 4.527 0.001 0.000 0.355 199 F C 0.227 176.077 175.800 0.083 0.000 1.121 199 F CA -0.613 57.466 58.000 0.131 0.000 1.112 199 F CB 1.063 40.153 39.000 0.151 0.000 1.126 199 F HN 0.243 nan 8.300 nan 0.000 0.481 200 I N 3.237 123.790 120.570 -0.029 0.000 2.436 200 I HA 0.576 4.746 4.170 0.001 0.000 0.289 200 I C -0.351 175.301 176.117 -0.774 0.000 1.010 200 I CA -0.964 60.189 61.300 -0.245 0.000 1.098 200 I CB 1.771 39.674 38.000 -0.162 0.000 1.266 200 I HN 0.644 nan 8.210 nan 0.000 0.434 201 A N 5.372 127.901 122.820 -0.484 0.000 2.260 201 A HA 0.467 4.788 4.320 0.001 0.000 0.308 201 A C -0.146 177.307 177.584 -0.220 0.000 1.254 201 A CA -0.472 51.285 52.037 -0.468 0.000 0.874 201 A CB 0.242 19.258 19.000 0.027 0.000 1.153 201 A HN 0.761 nan 8.150 nan 0.000 0.527 202 E N 2.324 122.419 120.200 -0.176 0.000 1.998 202 E HA 0.066 4.416 4.350 0.001 0.000 0.257 202 E C -0.678 175.901 176.600 -0.035 0.000 1.038 202 E CA -0.389 55.979 56.400 -0.053 0.000 0.869 202 E CB 0.354 30.156 29.700 0.169 0.000 1.135 202 E HN 0.598 nan 8.360 nan 0.000 0.430 203 N N 2.715 121.376 118.700 -0.066 0.000 2.415 203 N HA -0.022 4.719 4.740 0.001 0.000 0.246 203 N C -0.524 174.954 175.510 -0.054 0.000 1.078 203 N CA -0.365 52.673 53.050 -0.020 0.000 0.942 203 N CB 0.415 38.903 38.487 0.002 0.000 1.140 203 N HN 0.140 nan 8.380 nan 0.000 0.501 204 N N 4.294 122.988 118.700 -0.010 0.000 2.498 204 N HA 0.042 4.783 4.740 0.001 0.000 0.277 204 N C -0.893 174.582 175.510 -0.059 0.000 1.208 204 N CA -0.108 52.914 53.050 -0.047 0.000 1.029 204 N CB -0.566 37.965 38.487 0.073 0.000 1.403 204 N HN 0.397 nan 8.380 nan 0.000 0.500 220 T N -1.324 113.277 114.554 0.078 0.000 2.732 220 T HA 0.437 4.787 4.350 0.001 0.000 0.287 220 T C 1.475 176.228 174.700 0.089 0.000 0.993 220 T CA -0.674 61.467 62.100 0.069 0.000 0.966 220 T CB 0.811 69.707 68.868 0.047 0.000 1.047 220 T HN 0.300 nan 8.240 nan 0.000 0.527 221 I N 0.623 121.244 120.570 0.085 0.000 2.353 221 I HA -0.008 4.162 4.170 0.001 0.000 0.248 221 I C 3.020 179.259 176.117 0.203 0.000 1.119 221 I CA 1.116 62.494 61.300 0.130 0.000 1.417 221 I CB -0.826 37.254 38.000 0.134 0.000 1.078 221 I HN 0.849 nan 8.210 nan 0.000 0.421 222 A N 0.699 123.611 122.820 0.153 0.000 1.940 222 A HA -0.242 4.079 4.320 0.001 0.000 0.219 222 A C 1.894 179.634 177.584 0.261 0.000 1.176 222 A CA 1.932 54.056 52.037 0.144 0.000 0.631 222 A CB -0.551 18.477 19.000 0.047 0.000 0.814 222 A HN 0.353 nan 8.150 nan 0.000 0.446 223 D N -0.094 120.466 120.400 0.267 0.000 2.218 223 D HA -0.117 4.523 4.640 0.001 0.000 0.204 223 D C 1.684 178.118 176.300 0.223 0.000 0.976 223 D CA 1.126 55.291 54.000 0.274 0.000 0.853 223 D CB -0.243 40.676 40.800 0.198 0.000 0.939 223 D HN 0.535 nan 8.370 nan 0.000 0.481 224 K N 0.733 121.272 120.400 0.232 0.000 2.280 224 K HA -0.015 4.306 4.320 0.001 0.000 0.202 224 K C 2.043 178.754 176.600 0.186 0.000 1.047 224 K CA 0.699 57.122 56.287 0.226 0.000 0.942 224 K CB 0.032 32.769 32.500 0.396 0.000 0.739 224 K HN 0.015 nan 8.250 nan 0.000 0.457 225 A N 1.400 124.395 122.820 0.292 0.000 2.024 225 A HA -0.205 4.116 4.320 0.001 0.000 0.220 225 A C 1.597 179.287 177.584 0.176 0.000 1.164 225 A CA 1.309 53.545 52.037 0.331 0.000 0.643 225 A CB -0.629 18.526 19.000 0.258 0.000 0.806 225 A HN 0.292 nan 8.150 nan 0.000 0.451 226 H N -0.357 118.782 119.070 0.115 0.000 2.457 226 H HA -0.073 4.484 4.556 0.001 0.000 0.297 226 H C 2.374 177.626 175.328 -0.127 0.000 1.092 226 H CA 1.260 57.268 56.048 -0.066 0.000 1.309 226 H CB -0.397 29.233 29.762 -0.219 0.000 1.382 226 H HN 0.545 nan 8.280 nan 0.000 0.535 227 A N 0.174 122.892 122.820 -0.171 0.000 2.172 227 A HA -0.067 4.254 4.320 0.001 0.000 0.216 227 A C 1.304 178.622 177.584 -0.443 0.000 1.154 227 A CA 0.877 52.697 52.037 -0.362 0.000 0.701 227 A CB -0.529 18.159 19.000 -0.520 0.000 0.789 227 A HN 0.227 nan 8.150 nan 0.000 0.465 228 F N -1.846 118.140 119.950 0.060 0.000 2.728 228 F HA 0.396 4.924 4.527 0.001 0.000 0.314 228 F C 1.666 177.472 175.800 0.011 0.000 1.094 228 F CA -0.146 57.841 58.000 -0.022 0.000 1.217 228 F CB -0.151 38.784 39.000 -0.108 0.000 1.056 228 F HN 0.248 nan 8.300 nan 0.000 0.577 229 G N 2.207 111.115 108.800 0.180 0.000 2.176 229 G HA2 -0.282 3.679 3.960 0.001 0.000 0.252 229 G HA3 -0.282 3.679 3.960 0.001 0.000 0.252 229 G C 0.134 175.128 174.900 0.156 0.000 1.024 229 G CA 0.452 45.642 45.100 0.149 0.000 0.755 229 G HN 0.536 nan 8.290 nan 0.000 0.507 230 I N -2.852 117.834 120.570 0.193 0.000 2.797 230 I HA 0.819 4.989 4.170 0.001 0.000 0.307 230 I C -2.218 173.956 176.117 0.096 0.000 1.033 230 I CA -3.309 58.072 61.300 0.134 0.000 1.071 230 I CB 2.242 40.316 38.000 0.123 0.000 1.255 230 I HN -0.093 nan 8.210 nan 0.000 0.445 231 P HA 0.211 nan 4.420 nan 0.000 0.271 231 P C -0.388 176.549 177.300 -0.604 0.000 1.216 231 P CA 0.223 63.118 63.100 -0.342 0.000 0.771 231 P CB 0.991 32.514 31.700 -0.296 0.000 0.864 232 G N 2.044 110.065 108.800 -1.299 0.000 2.461 232 G HA2 0.600 4.561 3.960 0.001 0.000 0.323 232 G HA3 0.600 4.561 3.960 0.001 0.000 0.323 232 G C -1.846 172.319 174.900 -1.226 0.000 1.229 232 G CA -0.410 44.089 45.100 -1.002 0.000 0.941 232 G HN 0.334 nan 8.290 nan 0.000 0.477 233 Y N 0.554 120.667 120.300 -0.312 0.000 2.425 233 Y HA 0.522 5.073 4.550 0.001 0.000 0.344 233 Y C -0.345 175.471 175.900 -0.139 0.000 0.969 233 Y CA -1.035 56.925 58.100 -0.232 0.000 1.052 233 Y CB 2.663 41.005 38.460 -0.197 0.000 1.215 233 Y HN 0.485 nan 8.280 nan 0.000 0.451 234 L N 4.582 125.827 121.223 0.037 0.000 2.298 234 L HA 0.800 5.141 4.340 0.001 0.000 0.284 234 L C -1.296 175.564 176.870 -0.017 0.000 1.013 234 L CA -0.549 54.288 54.840 -0.005 0.000 0.824 234 L CB 0.687 42.735 42.059 -0.017 0.000 1.221 234 L HN 0.457 nan 8.230 nan 0.000 0.418 235 V N 2.980 122.864 119.914 -0.049 0.000 2.864 235 V HA 0.411 4.532 4.120 0.001 0.000 0.314 235 V C -0.616 175.441 176.094 -0.061 0.000 1.073 235 V CA -0.912 61.345 62.300 -0.071 0.000 0.956 235 V CB 1.971 33.724 31.823 -0.116 0.000 1.023 235 V HN 0.659 nan 8.190 nan 0.000 0.435 236 D N 2.219 122.595 120.400 -0.040 0.000 2.374 236 D HA 0.189 4.830 4.640 0.001 0.000 0.240 236 D C 1.242 177.535 176.300 -0.012 0.000 1.229 236 D CA 0.333 54.329 54.000 -0.006 0.000 0.895 236 D CB 1.343 42.151 40.800 0.014 0.000 1.046 236 D HN 0.722 nan 8.370 nan 0.000 0.498 237 G N 3.521 112.312 108.800 -0.015 0.000 2.625 237 G HA2 -0.155 3.806 3.960 0.001 0.000 0.214 237 G HA3 -0.155 3.806 3.960 0.001 0.000 0.214 237 G C 1.155 176.053 174.900 -0.002 0.000 1.132 237 G CA 0.195 45.276 45.100 -0.032 0.000 0.782 237 G HN 0.456 nan 8.290 nan 0.000 0.538 238 M N 0.508 120.135 119.600 0.044 0.000 2.428 238 M HA 0.196 4.677 4.480 0.001 0.000 0.239 238 M C -0.106 176.205 176.300 0.018 0.000 1.121 238 M CA -0.036 55.295 55.300 0.052 0.000 1.019 238 M CB 0.215 32.872 32.600 0.096 0.000 1.485 238 M HN 0.007 nan 8.290 nan 0.000 0.484 239 D N 1.448 121.845 120.400 -0.004 0.000 2.454 239 D HA 0.121 4.762 4.640 0.001 0.000 0.225 239 D C 0.881 177.133 176.300 -0.080 0.000 1.081 239 D CA -0.134 53.849 54.000 -0.028 0.000 0.864 239 D CB 1.918 42.712 40.800 -0.010 0.000 1.040 239 D HN -0.089 nan 8.370 nan 0.000 0.517 240 V N 5.116 124.923 119.914 -0.178 0.000 2.469 240 V HA -0.199 3.921 4.120 0.001 0.000 0.251 240 V C 2.093 178.077 176.094 -0.183 0.000 1.064 240 V CA 1.589 63.736 62.300 -0.255 0.000 1.066 240 V CB -0.187 31.320 31.823 -0.527 0.000 0.667 240 V HN 0.607 nan 8.190 nan 0.000 0.461 241 L N -0.334 120.793 121.223 -0.159 0.000 2.131 241 L HA 0.004 4.345 4.340 0.001 0.000 0.206 241 L C 2.754 179.808 176.870 0.306 0.000 1.087 241 L CA 1.343 56.253 54.840 0.118 0.000 0.767 241 L CB -0.849 41.325 42.059 0.192 0.000 0.917 241 L HN 0.401 nan 8.230 nan 0.000 0.441 242 A N -0.375 122.523 122.820 0.130 0.000 1.898 242 A HA -0.161 4.160 4.320 0.001 0.000 0.216 242 A C 2.505 180.065 177.584 -0.039 0.000 1.181 242 A CA 1.976 54.053 52.037 0.066 0.000 0.620 242 A CB -0.481 18.513 19.000 -0.010 0.000 0.819 242 A HN 0.361 nan 8.150 nan 0.000 0.442 243 S N -1.613 114.066 115.700 -0.034 0.000 2.368 243 S HA -0.130 4.341 4.470 0.001 0.000 0.224 243 S C 1.843 176.402 174.600 -0.069 0.000 1.029 243 S CA 1.351 59.505 58.200 -0.075 0.000 0.988 243 S CB -0.582 62.586 63.200 -0.053 0.000 0.838 243 S HN 0.704 nan 8.310 nan 0.000 0.462 244 Y N 1.283 121.509 120.300 -0.123 0.000 2.114 244 Y HA -0.241 4.310 4.550 0.001 0.000 0.284 244 Y C 2.038 177.831 175.900 -0.178 0.000 1.143 244 Y CA 1.478 59.476 58.100 -0.170 0.000 1.135 244 Y CB -0.697 37.608 38.460 -0.259 0.000 0.980 244 Y HN 0.198 nan 8.280 nan 0.000 0.499 245 Y N -0.762 119.511 120.300 -0.045 0.000 2.242 245 Y HA -0.199 4.352 4.550 0.001 0.000 0.291 245 Y C 2.574 178.293 175.900 -0.301 0.000 1.137 245 Y CA 1.729 59.787 58.100 -0.071 0.000 1.181 245 Y CB -0.779 37.937 38.460 0.427 0.000 0.989 245 Y HN 0.009 nan 8.280 nan 0.000 0.527 246 V N -1.371 118.265 119.914 -0.463 0.000 2.358 246 V HA -0.232 3.889 4.120 0.001 0.000 0.246 246 V C 2.180 177.991 176.094 -0.473 0.000 1.047 246 V CA 1.494 63.334 62.300 -0.767 0.000 1.035 246 V CB -0.815 30.492 31.823 -0.859 0.000 0.658 246 V HN 0.201 nan 8.190 nan 0.000 0.452 247 V N 0.208 119.913 119.914 -0.350 0.000 2.358 247 V HA -0.264 3.857 4.120 0.001 0.000 0.246 247 V C 2.445 178.384 176.094 -0.259 0.000 1.047 247 V CA 2.294 64.437 62.300 -0.263 0.000 1.035 247 V CB -0.675 31.028 31.823 -0.199 0.000 0.658 247 V HN 0.556 nan 8.190 nan 0.000 0.452 248 K N 0.792 120.977 120.400 -0.359 0.000 2.063 248 K HA -0.250 4.071 4.320 0.001 0.000 0.208 248 K C 2.162 178.657 176.600 -0.176 0.000 1.048 248 K CA 2.132 58.214 56.287 -0.341 0.000 0.928 248 K CB -0.325 31.800 32.500 -0.626 0.000 0.713 248 K HN 0.564 nan 8.250 nan 0.000 0.442 249 E N -0.525 119.596 120.200 -0.132 0.000 2.077 249 E HA -0.197 4.153 4.350 0.001 0.000 0.193 249 E C 1.766 178.322 176.600 -0.073 0.000 0.989 249 E CA 1.106 57.478 56.400 -0.047 0.000 0.800 249 E CB -0.214 29.512 29.700 0.043 0.000 0.746 249 E HN 0.436 nan 8.360 nan 0.000 0.452 250 A N 0.496 123.235 122.820 -0.135 0.000 1.933 250 A HA -0.121 4.200 4.320 0.001 0.000 0.218 250 A C 2.381 179.925 177.584 -0.066 0.000 1.175 250 A CA 1.346 53.335 52.037 -0.080 0.000 0.628 250 A CB -0.561 18.382 19.000 -0.094 0.000 0.814 250 A HN 0.233 nan 8.150 nan 0.000 0.444 251 V N 0.225 120.087 119.914 -0.088 0.000 2.358 251 V HA -0.254 3.866 4.120 0.001 0.000 0.246 251 V C 2.385 178.457 176.094 -0.037 0.000 1.047 251 V CA 2.239 64.499 62.300 -0.068 0.000 1.035 251 V CB -0.802 30.979 31.823 -0.070 0.000 0.658 251 V HN 0.649 nan 8.190 nan 0.000 0.452 252 E N -0.035 120.146 120.200 -0.032 0.000 2.106 252 E HA -0.240 4.111 4.350 0.001 0.000 0.192 252 E C 2.385 178.984 176.600 -0.002 0.000 0.984 252 E CA 1.149 57.545 56.400 -0.007 0.000 0.806 252 E CB -0.225 29.475 29.700 -0.001 0.000 0.750 252 E HN 0.493 nan 8.360 nan 0.000 0.458 253 R N 1.147 121.645 120.500 -0.004 0.000 2.083 253 R HA -0.161 4.180 4.340 0.001 0.000 0.237 253 R C 2.292 178.587 176.300 -0.008 0.000 1.137 253 R CA 1.494 57.598 56.100 0.006 0.000 0.951 253 R CB -0.258 30.056 30.300 0.024 0.000 0.851 253 R HN 0.143 nan 8.270 nan 0.000 0.434 254 A N 1.106 123.911 122.820 -0.026 0.000 1.877 254 A HA -0.172 4.149 4.320 0.001 0.000 0.216 254 A C 2.267 179.828 177.584 -0.037 0.000 1.186 254 A CA 1.489 53.497 52.037 -0.048 0.000 0.620 254 A CB -0.634 18.317 19.000 -0.082 0.000 0.822 254 A HN 0.406 nan 8.150 nan 0.000 0.443 255 R N -0.068 120.420 120.500 -0.019 0.000 2.127 255 R HA -0.149 4.191 4.340 0.001 0.000 0.238 255 R C 2.039 178.344 176.300 0.008 0.000 1.134 255 R CA 1.626 57.729 56.100 0.005 0.000 0.975 255 R CB -0.172 30.148 30.300 0.033 0.000 0.865 255 R HN 0.708 nan 8.270 nan 0.000 0.447 256 R N -0.994 119.509 120.500 0.004 0.000 2.356 256 R HA 0.119 4.460 4.340 0.001 0.000 0.234 256 R C 0.612 176.911 176.300 -0.002 0.000 0.929 256 R CA 0.727 56.830 56.100 0.006 0.000 1.084 256 R CB 0.270 30.576 30.300 0.010 0.000 1.105 256 R HN 0.190 nan 8.270 nan 0.000 0.515 257 G N 1.152 109.944 108.800 -0.013 0.000 2.137 257 G HA2 -0.284 3.677 3.960 0.001 0.000 0.237 257 G HA3 -0.284 3.677 3.960 0.001 0.000 0.237 257 G C 0.157 175.046 174.900 -0.019 0.000 1.002 257 G CA 0.370 45.457 45.100 -0.022 0.000 0.702 257 G HN 0.582 nan 8.290 nan 0.000 0.515 258 E N 0.055 120.248 120.200 -0.013 0.000 2.465 258 E HA 0.431 4.781 4.350 0.001 0.000 0.191 258 E C 1.456 178.052 176.600 -0.006 0.000 1.053 258 E CA 0.265 56.663 56.400 -0.003 0.000 0.869 258 E CB 0.325 30.031 29.700 0.010 0.000 0.977 258 E HN 1.538 nan 8.360 nan 0.000 0.483 259 G N 2.533 111.318 108.800 -0.026 0.000 2.710 259 G HA2 -0.182 3.779 3.960 0.001 0.000 0.668 259 G HA3 -0.182 3.779 3.960 0.001 0.000 0.668 259 G C -2.832 172.049 174.900 -0.031 0.000 1.320 259 G CA -0.888 44.192 45.100 -0.033 0.000 0.860 259 G HN -0.034 nan 8.290 nan 0.000 0.538 260 P HA 0.569 nan 4.420 nan 0.000 0.276 260 P C -0.384 176.944 177.300 0.048 0.000 1.261 260 P CA -0.119 62.977 63.100 -0.008 0.000 0.800 260 P CB 1.494 33.234 31.700 0.067 0.000 1.066 261 S N -0.551 115.197 115.700 0.079 0.000 2.579 261 S HA 0.518 4.989 4.470 0.001 0.000 0.272 261 S C -1.149 173.567 174.600 0.193 0.000 1.141 261 S CA -0.461 57.816 58.200 0.129 0.000 0.843 261 S CB 1.207 64.513 63.200 0.177 0.000 1.122 261 S HN 0.426 nan 8.310 nan 0.000 0.468 262 L N 2.574 123.908 121.223 0.186 0.000 2.319 262 L HA 0.737 5.078 4.340 0.001 0.000 0.281 262 L C -1.493 175.501 176.870 0.207 0.000 1.005 262 L CA -0.411 54.581 54.840 0.254 0.000 0.828 262 L CB 1.178 43.406 42.059 0.281 0.000 1.227 262 L HN 0.469 nan 8.230 nan 0.000 0.415 263 V N 4.781 124.808 119.914 0.187 0.000 2.384 263 V HA 0.437 4.557 4.120 0.001 0.000 0.287 263 V C -0.142 175.992 176.094 0.067 0.000 1.020 263 V CA -0.658 61.715 62.300 0.122 0.000 0.850 263 V CB 1.523 33.359 31.823 0.022 0.000 0.987 263 V HN 0.782 nan 8.190 nan 0.000 0.436 264 E N 5.267 125.498 120.200 0.053 0.000 2.081 264 E HA 0.442 4.793 4.350 0.001 0.000 0.276 264 E C -1.214 175.360 176.600 -0.043 0.000 0.950 264 E CA -0.553 55.855 56.400 0.014 0.000 0.776 264 E CB 0.949 30.663 29.700 0.024 0.000 1.094 264 E HN 0.647 nan 8.360 nan 0.000 0.402 265 L N 5.902 127.083 121.223 -0.070 0.000 2.272 265 L HA 0.400 4.741 4.340 0.001 0.000 0.284 265 L C 0.396 177.203 176.870 -0.105 0.000 1.045 265 L CA -0.622 54.166 54.840 -0.087 0.000 0.842 265 L CB 0.691 42.696 42.059 -0.089 0.000 1.224 265 L HN 0.363 nan 8.230 nan 0.000 0.430 266 R N 3.341 123.775 120.500 -0.111 0.000 2.296 266 R HA 0.361 4.702 4.340 0.001 0.000 0.323 266 R C -0.157 176.074 176.300 -0.115 0.000 1.067 266 R CA -0.154 55.859 56.100 -0.144 0.000 0.946 266 R CB 1.233 31.406 30.300 -0.212 0.000 0.991 266 R HN 0.507 nan 8.270 nan 0.000 0.448 267 V N 1.087 120.876 119.914 -0.209 0.000 3.182 267 V HA 0.648 4.768 4.120 0.001 0.000 0.311 267 V C -1.296 174.614 176.094 -0.306 0.000 1.221 267 V CA -1.010 61.200 62.300 -0.150 0.000 1.060 267 V CB 1.929 33.559 31.823 -0.323 0.000 1.164 267 V HN 0.575 nan 8.190 nan 0.000 0.466 268 Y N -0.276 120.023 120.300 -0.003 0.000 2.322 268 Y HA 0.589 5.139 4.550 0.001 0.000 0.324 268 Y C 0.277 176.241 175.900 0.107 0.000 1.027 268 Y CA -0.639 57.501 58.100 0.068 0.000 1.179 268 Y CB 1.603 40.115 38.460 0.086 0.000 1.136 268 Y HN 0.548 nan 8.280 nan 0.000 0.449 269 R N 2.280 122.918 120.500 0.230 0.000 2.316 269 R HA 0.039 4.380 4.340 0.001 0.000 0.314 269 R C 0.492 176.937 176.300 0.242 0.000 1.069 269 R CA -0.026 56.231 56.100 0.262 0.000 0.959 269 R CB 0.465 30.908 30.300 0.239 0.000 0.987 269 R HN 0.856 nan 8.270 nan 0.000 0.446 270 Y N 3.763 124.144 120.300 0.135 0.000 2.130 270 Y HA 0.029 4.579 4.550 0.001 0.000 0.287 270 Y C 1.119 177.068 175.900 0.082 0.000 1.124 270 Y CA 1.469 59.628 58.100 0.099 0.000 1.118 270 Y CB -0.416 38.090 38.460 0.076 0.000 0.994 270 Y HN 0.640 nan 8.280 nan 0.000 0.497 271 G N 1.334 110.051 108.800 -0.138 0.000 2.651 271 G HA2 0.319 4.279 3.960 0.001 0.000 0.260 271 G HA3 0.319 4.279 3.960 0.001 0.000 0.260 271 G C -2.393 172.444 174.900 -0.105 0.000 1.216 271 G CA -0.796 44.162 45.100 -0.237 0.000 0.913 271 G HN 0.281 nan 8.290 nan 0.000 0.535 272 P HA 0.027 nan 4.420 nan 0.000 0.272 272 P C 0.240 177.584 177.300 0.072 0.000 1.240 272 P CA -0.330 62.773 63.100 0.006 0.000 0.791 272 P CB 0.578 32.278 31.700 -0.000 0.000 0.978 293 K N 2.020 122.393 120.400 -0.045 0.000 2.487 293 K HA 0.226 4.547 4.320 0.001 0.000 0.192 293 K C 1.815 178.381 176.600 -0.058 0.000 1.027 293 K CA 1.385 57.646 56.287 -0.043 0.000 1.054 293 K CB -0.227 32.248 32.500 -0.040 0.000 0.824 293 K HN 0.549 nan 8.250 nan 0.000 0.510 294 K N 0.445 120.795 120.400 -0.083 0.000 2.354 294 K HA 0.032 4.353 4.320 0.001 0.000 0.194 294 K C -0.003 176.578 176.600 -0.032 0.000 1.038 294 K CA -0.311 55.915 56.287 -0.101 0.000 1.052 294 K CB 0.420 32.764 32.500 -0.260 0.000 0.861 294 K HN 0.330 nan 8.250 nan 0.000 0.535 295 D N 2.939 123.328 120.400 -0.019 0.000 2.662 295 D HA -0.066 4.574 4.640 0.001 0.000 0.233 295 D C -1.390 174.926 176.300 0.027 0.000 1.129 295 D CA -1.039 52.963 54.000 0.003 0.000 0.851 295 D CB 1.138 41.925 40.800 -0.022 0.000 1.152 295 D HN 0.029 nan 8.370 nan 0.000 0.507 296 P HA -0.115 nan 4.420 nan 0.000 0.221 296 P C 1.899 179.267 177.300 0.113 0.000 1.150 296 P CA 0.690 63.828 63.100 0.063 0.000 0.800 296 P CB 0.398 32.122 31.700 0.040 0.000 0.787 297 I N 0.744 121.367 120.570 0.088 0.000 2.113 297 I HA -0.140 4.031 4.170 0.001 0.000 0.238 297 I C -0.411 175.833 176.117 0.212 0.000 1.070 297 I CA 1.740 63.125 61.300 0.142 0.000 1.332 297 I CB -2.024 35.984 38.000 0.014 0.000 1.044 297 I HN -0.003 nan 8.210 nan 0.000 0.402 298 P HA -0.170 nan 4.420 nan 0.000 0.217 298 P C 1.514 178.832 177.300 0.030 0.000 1.150 298 P CA 1.342 64.456 63.100 0.023 0.000 0.832 298 P CB -0.107 31.587 31.700 -0.009 0.000 0.787 299 R N -1.441 119.110 120.500 0.086 0.000 2.096 299 R HA -0.138 4.203 4.340 0.001 0.000 0.235 299 R C 1.972 178.397 176.300 0.209 0.000 1.127 299 R CA 1.286 57.454 56.100 0.112 0.000 0.968 299 R CB -0.732 29.631 30.300 0.106 0.000 0.861 299 R HN 0.090 nan 8.270 nan 0.000 0.440 300 F N 1.312 121.308 119.950 0.076 0.000 2.335 300 F HA 0.101 4.629 4.527 0.001 0.000 0.296 300 F C 2.330 178.157 175.800 0.045 0.000 1.091 300 F CA 0.782 58.848 58.000 0.111 0.000 1.399 300 F CB -0.272 38.826 39.000 0.164 0.000 1.067 300 F HN -0.087 nan 8.300 nan 0.000 0.520 301 R N 0.515 120.944 120.500 -0.118 0.000 2.083 301 R HA -0.178 4.162 4.340 0.001 0.000 0.237 301 R C 2.345 178.327 176.300 -0.529 0.000 1.137 301 R CA 1.841 57.556 56.100 -0.642 0.000 0.951 301 R CB -0.298 29.586 30.300 -0.693 0.000 0.851 301 R HN 0.207 nan 8.270 nan 0.000 0.434 302 R N -0.713 119.620 120.500 -0.279 0.000 2.127 302 R HA -0.170 4.171 4.340 0.001 0.000 0.238 302 R C 2.196 178.435 176.300 -0.102 0.000 1.134 302 R CA 1.654 57.651 56.100 -0.172 0.000 0.975 302 R CB -0.421 29.839 30.300 -0.068 0.000 0.865 302 R HN 0.279 nan 8.270 nan 0.000 0.447 303 F N 1.303 121.131 119.950 -0.203 0.000 2.146 303 F HA -0.123 4.405 4.527 0.001 0.000 0.298 303 F C 1.897 177.536 175.800 -0.268 0.000 1.096 303 F CA 1.310 59.216 58.000 -0.158 0.000 1.275 303 F CB -0.033 38.946 39.000 -0.035 0.000 1.008 303 F HN -0.110 nan 8.300 nan 0.000 0.480 304 L N -0.033 121.015 121.223 -0.292 0.000 2.027 304 L HA -0.193 4.148 4.340 0.001 0.000 0.206 304 L C 2.460 179.213 176.870 -0.194 0.000 1.074 304 L CA 1.836 56.492 54.840 -0.307 0.000 0.745 304 L CB -0.923 40.895 42.059 -0.401 0.000 0.898 304 L HN 0.195 nan 8.230 nan 0.000 0.433 305 E N 0.785 120.903 120.200 -0.137 0.000 2.097 305 E HA -0.266 4.085 4.350 0.001 0.000 0.196 305 E C 2.074 178.628 176.600 -0.077 0.000 1.000 305 E CA 1.379 57.779 56.400 0.000 0.000 0.804 305 E CB -0.052 29.649 29.700 0.001 0.000 0.740 305 E HN 0.443 nan 8.360 nan 0.000 0.454 306 A N 0.394 123.118 122.820 -0.160 0.000 2.216 306 A HA -0.068 4.253 4.320 0.001 0.000 0.214 306 A C 1.575 179.031 177.584 -0.212 0.000 1.160 306 A CA 0.832 52.762 52.037 -0.179 0.000 0.725 306 A CB -0.163 18.703 19.000 -0.223 0.000 0.784 306 A HN 0.179 nan 8.150 nan 0.000 0.472 307 R N -1.735 118.626 120.500 -0.232 0.000 2.629 307 R HA 0.291 4.632 4.340 0.001 0.000 0.408 307 R C 0.860 177.061 176.300 -0.165 0.000 1.057 307 R CA 0.323 56.291 56.100 -0.219 0.000 1.119 307 R CB 0.281 30.406 30.300 -0.292 0.000 1.403 307 R HN 0.507 nan 8.270 nan 0.000 0.576 308 G N 1.309 110.032 108.800 -0.130 0.000 2.249 308 G HA2 -0.242 3.718 3.960 0.001 0.000 0.273 308 G HA3 -0.242 3.718 3.960 0.001 0.000 0.273 308 G C 0.286 175.090 174.900 -0.160 0.000 1.036 308 G CA 0.004 45.032 45.100 -0.120 0.000 0.824 308 G HN 0.193 nan 8.290 nan 0.000 0.504 309 L N -2.026 119.097 121.223 -0.167 0.000 2.693 309 L HA 0.561 4.902 4.340 0.001 0.000 0.235 309 L C 0.418 177.131 176.870 -0.262 0.000 1.127 309 L CA -0.386 54.301 54.840 -0.255 0.000 0.914 309 L CB -0.262 41.654 42.059 -0.238 0.000 1.193 309 L HN 0.499 nan 8.230 nan 0.000 0.502 310 W N 0.546 121.669 121.300 -0.296 0.000 3.217 310 W HA 0.471 5.131 4.660 0.001 0.000 0.323 310 W C -1.185 175.304 176.519 -0.049 0.000 1.216 310 W CA -0.783 56.469 57.345 -0.156 0.000 1.194 310 W CB 1.313 30.672 29.460 -0.168 0.000 1.397 310 W HN 0.165 nan 8.180 nan 0.000 0.537 311 N N 1.940 119.886 118.700 -1.257 0.000 2.745 311 N HA 0.190 4.931 4.740 0.001 0.000 0.256 311 N C 0.020 174.613 175.510 -1.528 0.000 1.268 311 N CA -0.610 51.689 53.050 -1.252 0.000 0.887 311 N CB 1.392 39.591 38.487 -0.480 0.000 1.575 311 N HN 0.317 nan 8.380 nan 0.000 0.496 312 E N 0.583 120.165 120.200 -1.031 0.000 2.097 312 E HA -0.273 4.078 4.350 0.001 0.000 0.196 312 E C 0.981 177.426 176.600 -0.257 0.000 1.000 312 E CA 1.557 57.683 56.400 -0.458 0.000 0.804 312 E CB -0.080 29.534 29.700 -0.144 0.000 0.740 312 E HN 0.853 nan 8.360 nan 0.000 0.454 313 E N -0.605 119.467 120.200 -0.214 0.000 2.038 313 E HA -0.213 4.137 4.350 0.001 0.000 0.195 313 E C 1.986 178.558 176.600 -0.046 0.000 1.000 313 E CA 1.470 57.811 56.400 -0.099 0.000 0.803 313 E CB -0.353 29.303 29.700 -0.073 0.000 0.750 313 E HN 0.293 nan 8.360 nan 0.000 0.448 314 W N 2.032 123.176 121.300 -0.259 0.000 2.338 314 W HA -0.225 4.435 4.660 0.001 0.000 0.304 314 W C 2.164 178.627 176.519 -0.092 0.000 1.212 314 W CA 2.107 59.345 57.345 -0.179 0.000 1.264 314 W CB -0.516 28.806 29.460 -0.230 0.000 1.142 314 W HN 0.201 nan 8.180 nan 0.000 0.512 315 E N 0.606 120.695 120.200 -0.185 0.000 2.065 315 E HA -0.298 4.052 4.350 0.001 0.000 0.201 315 E C 1.913 178.433 176.600 -0.135 0.000 1.016 315 E CA 2.726 59.066 56.400 -0.099 0.000 0.818 315 E CB -0.594 29.236 29.700 0.217 0.000 0.749 315 E HN 0.523 nan 8.360 nan 0.000 0.453 316 E N -0.015 120.133 120.200 -0.086 0.000 2.077 316 E HA -0.177 4.174 4.350 0.001 0.000 0.193 316 E C 1.889 178.430 176.600 -0.098 0.000 0.989 316 E CA 1.148 57.508 56.400 -0.066 0.000 0.800 316 E CB -0.179 29.498 29.700 -0.039 0.000 0.746 316 E HN 0.379 nan 8.360 nan 0.000 0.452 317 D N 0.752 121.081 120.400 -0.118 0.000 2.104 317 D HA -0.136 4.504 4.640 0.001 0.000 0.194 317 D C 2.167 178.376 176.300 -0.152 0.000 0.994 317 D CA 0.877 54.816 54.000 -0.101 0.000 0.830 317 D CB -0.368 40.401 40.800 -0.052 0.000 0.959 317 D HN 0.021 nan 8.370 nan 0.000 0.452 318 V N 1.056 120.791 119.914 -0.298 0.000 2.261 318 V HA -0.243 3.878 4.120 0.001 0.000 0.246 318 V C 2.541 178.524 176.094 -0.184 0.000 1.047 318 V CA 1.653 63.769 62.300 -0.307 0.000 1.015 318 V CB -0.393 31.090 31.823 -0.567 0.000 0.642 318 V HN 0.122 nan 8.190 nan 0.000 0.446 319 R N -0.283 120.119 120.500 -0.163 0.000 2.091 319 R HA -0.230 4.111 4.340 0.001 0.000 0.238 319 R C 2.377 178.632 176.300 -0.074 0.000 1.136 319 R CA 1.798 57.836 56.100 -0.103 0.000 0.959 319 R CB -0.336 29.921 30.300 -0.071 0.000 0.856 319 R HN 0.500 nan 8.270 nan 0.000 0.437 320 E N 1.210 121.369 120.200 -0.069 0.000 2.077 320 E HA -0.192 4.158 4.350 0.001 0.000 0.193 320 E C 1.531 178.105 176.600 -0.044 0.000 0.989 320 E CA 1.641 58.013 56.400 -0.047 0.000 0.800 320 E CB 0.022 29.698 29.700 -0.040 0.000 0.746 320 E HN 0.343 nan 8.360 nan 0.000 0.452 321 E N -0.110 120.058 120.200 -0.052 0.000 2.077 321 E HA -0.164 4.187 4.350 0.001 0.000 0.193 321 E C 2.296 178.873 176.600 -0.039 0.000 0.989 321 E CA 1.294 57.671 56.400 -0.040 0.000 0.800 321 E CB -0.212 29.465 29.700 -0.039 0.000 0.746 321 E HN 0.373 nan 8.360 nan 0.000 0.452 322 I N 1.483 122.021 120.570 -0.053 0.000 2.202 322 I HA -0.278 3.893 4.170 0.001 0.000 0.242 322 I C 2.713 178.807 176.117 -0.039 0.000 1.091 322 I CA 1.317 62.587 61.300 -0.050 0.000 1.368 322 I CB -0.334 37.626 38.000 -0.067 0.000 1.058 322 I HN 0.098 nan 8.210 nan 0.000 0.410 323 R N 1.733 122.210 120.500 -0.038 0.000 2.120 323 R HA -0.062 4.278 4.340 0.001 0.000 0.234 323 R C 2.213 178.500 176.300 -0.021 0.000 1.123 323 R CA 1.337 57.421 56.100 -0.027 0.000 0.975 323 R CB -0.696 29.589 30.300 -0.025 0.000 0.866 323 R HN 0.262 nan 8.270 nan 0.000 0.446 324 A N 1.691 124.498 122.820 -0.021 0.000 1.929 324 A HA -0.121 4.199 4.320 0.001 0.000 0.216 324 A C 1.914 179.489 177.584 -0.015 0.000 1.176 324 A CA 1.319 53.346 52.037 -0.016 0.000 0.628 324 A CB -0.275 18.716 19.000 -0.016 0.000 0.816 324 A HN 0.501 nan 8.150 nan 0.000 0.444 325 E N -0.074 120.116 120.200 -0.018 0.000 2.077 325 E HA -0.136 4.215 4.350 0.001 0.000 0.193 325 E C 1.925 178.516 176.600 -0.014 0.000 0.989 325 E CA 1.082 57.473 56.400 -0.016 0.000 0.800 325 E CB -0.274 29.414 29.700 -0.020 0.000 0.746 325 E HN 0.609 nan 8.360 nan 0.000 0.452 326 L N 1.094 122.308 121.223 -0.015 0.000 2.027 326 L HA -0.185 4.156 4.340 0.001 0.000 0.206 326 L C 2.489 179.357 176.870 -0.004 0.000 1.074 326 L CA 0.925 55.760 54.840 -0.008 0.000 0.745 326 L CB -0.319 41.734 42.059 -0.010 0.000 0.898 326 L HN 0.078 nan 8.230 nan 0.000 0.433 327 E N -0.008 120.188 120.200 -0.007 0.000 2.085 327 E HA -0.257 4.094 4.350 0.001 0.000 0.194 327 E C 2.195 178.792 176.600 -0.006 0.000 0.994 327 E CA 1.078 57.475 56.400 -0.006 0.000 0.801 327 E CB -0.248 29.447 29.700 -0.007 0.000 0.743 327 E HN 0.234 nan 8.360 nan 0.000 0.453 328 R N 0.814 121.310 120.500 -0.007 0.000 2.075 328 R HA -0.056 4.284 4.340 0.001 0.000 0.232 328 R C 2.260 178.557 176.300 -0.005 0.000 1.126 328 R CA 1.815 57.911 56.100 -0.006 0.000 0.963 328 R CB -1.086 29.210 30.300 -0.007 0.000 0.858 328 R HN 0.204 nan 8.270 nan 0.000 0.435 329 G N 0.601 109.398 108.800 -0.005 0.000 2.402 329 G HA2 -0.226 3.735 3.960 0.001 0.000 0.216 329 G HA3 -0.226 3.735 3.960 0.001 0.000 0.216 329 G C 1.293 176.193 174.900 -0.001 0.000 1.162 329 G CA 0.782 45.880 45.100 -0.002 0.000 0.777 329 G HN 0.358 nan 8.290 nan 0.000 0.539 330 L N 0.886 122.109 121.223 -0.001 0.000 2.046 330 L HA 0.081 4.421 4.340 0.001 0.000 0.208 330 L C 2.621 179.486 176.870 -0.009 0.000 1.077 330 L CA 2.447 57.284 54.840 -0.004 0.000 0.747 330 L CB -0.586 41.471 42.059 -0.004 0.000 0.896 330 L HN 0.274 nan 8.230 nan 0.000 0.432 331 K N -0.273 120.122 120.400 -0.008 0.000 1.991 331 K HA -0.233 4.088 4.320 0.001 0.000 0.212 331 K C 1.911 178.506 176.600 -0.009 0.000 1.049 331 K CA 2.096 58.377 56.287 -0.009 0.000 0.932 331 K CB -0.244 32.251 32.500 -0.008 0.000 0.717 331 K HN 0.505 nan 8.250 nan 0.000 0.441 332 E N 0.105 120.301 120.200 -0.006 0.000 2.085 332 E HA -0.225 4.125 4.350 0.001 0.000 0.194 332 E C 2.023 178.620 176.600 -0.005 0.000 0.994 332 E CA 1.247 57.644 56.400 -0.004 0.000 0.801 332 E CB -0.203 29.495 29.700 -0.003 0.000 0.743 332 E HN 0.475 nan 8.360 nan 0.000 0.453 333 A N 1.530 124.346 122.820 -0.006 0.000 1.877 333 A HA -0.244 4.077 4.320 0.001 0.000 0.216 333 A C 1.977 179.553 177.584 -0.014 0.000 1.186 333 A CA 1.534 53.567 52.037 -0.007 0.000 0.620 333 A CB -0.386 18.608 19.000 -0.009 0.000 0.822 333 A HN 0.176 nan 8.150 nan 0.000 0.443 334 E N 0.095 120.285 120.200 -0.017 0.000 2.028 334 E HA -0.203 4.148 4.350 0.001 0.000 0.191 334 E C 1.717 178.303 176.600 -0.023 0.000 0.988 334 E CA 1.281 57.668 56.400 -0.022 0.000 0.799 334 E CB -0.331 29.356 29.700 -0.022 0.000 0.755 334 E HN 0.927 nan 8.360 nan 0.000 0.447 335 E N 0.889 121.078 120.200 -0.018 0.000 2.505 335 E HA 0.038 4.388 4.350 0.001 0.000 0.197 335 E C 1.484 178.073 176.600 -0.018 0.000 1.111 335 E CA 0.420 56.809 56.400 -0.018 0.000 0.887 335 E CB 0.125 29.816 29.700 -0.014 0.000 0.913 335 E HN 0.161 nan 8.360 nan 0.000 0.517 336 A N 1.687 124.497 122.820 -0.017 0.000 1.970 336 A HA 0.309 4.630 4.320 0.001 0.000 0.216 336 A C 1.319 178.884 177.584 -0.032 0.000 1.170 336 A CA 0.840 52.869 52.037 -0.014 0.000 0.645 336 A CB -0.416 18.582 19.000 -0.003 0.000 0.816 336 A HN 0.561 nan 8.150 nan 0.000 0.447 337 G N -1.853 106.920 108.800 -0.045 0.000 2.650 337 G HA2 0.094 4.054 3.960 0.001 0.000 0.686 337 G HA3 0.094 4.054 3.960 0.001 0.000 0.686 337 G C -3.341 171.500 174.900 -0.098 0.000 1.205 337 G CA -0.554 44.503 45.100 -0.071 0.000 0.781 337 G HN 0.206 nan 8.290 nan 0.000 0.648 338 P HA 0.409 nan 4.420 nan 0.000 0.272 338 P C 0.694 177.853 177.300 -0.235 0.000 1.223 338 P CA -0.185 62.833 63.100 -0.137 0.000 0.784 338 P CB 0.884 32.512 31.700 -0.120 0.000 0.923 339 V N -0.041 119.722 119.914 -0.251 0.000 2.686 339 V HA 0.395 4.515 4.120 0.001 0.000 0.295 339 V C -2.353 173.436 176.094 -0.509 0.000 1.055 339 V CA -2.071 59.947 62.300 -0.469 0.000 1.050 339 V CB -0.226 31.473 31.823 -0.208 0.000 0.984 339 V HN 0.404 nan 8.190 nan 0.000 0.482 340 P HA 0.280 nan 4.420 nan 0.000 0.269 340 P C -2.211 174.919 177.300 -0.283 0.000 1.209 340 P CA -1.208 61.558 63.100 -0.557 0.000 0.776 340 P CB 0.089 31.343 31.700 -0.743 0.000 0.876 341 P HA -0.170 nan 4.420 nan 0.000 0.217 341 P C 0.912 178.249 177.300 0.062 0.000 1.150 341 P CA 1.414 64.495 63.100 -0.032 0.000 0.832 341 P CB -0.007 31.689 31.700 -0.007 0.000 0.787 342 E N -1.567 118.711 120.200 0.129 0.000 2.204 342 E HA -0.189 4.161 4.350 0.001 0.000 0.195 342 E C 1.455 178.282 176.600 0.378 0.000 0.990 342 E CA 0.830 57.408 56.400 0.297 0.000 0.821 342 E CB -1.098 28.760 29.700 0.263 0.000 0.750 342 E HN 0.322 nan 8.360 nan 0.000 0.477 343 W N 0.876 122.194 121.300 0.030 0.000 2.424 343 W HA -0.044 4.617 4.660 0.001 0.000 0.264 343 W C 2.012 178.489 176.519 -0.071 0.000 1.229 343 W CA 0.626 57.968 57.345 -0.005 0.000 1.208 343 W CB -0.720 28.726 29.460 -0.023 0.000 1.127 343 W HN 0.202 nan 8.180 nan 0.000 0.588 344 M N -1.341 118.287 119.600 0.045 0.000 2.358 344 M HA -0.189 4.291 4.480 0.001 0.000 0.264 344 M C 0.862 176.909 176.300 -0.422 0.000 1.064 344 M CA 1.745 56.886 55.300 -0.266 0.000 1.093 344 M CB -0.362 31.942 32.600 -0.494 0.000 1.401 344 M HN -0.132 nan 8.290 nan 0.000 0.440 345 F N 0.318 120.291 119.950 0.038 0.000 2.695 345 F HA 0.282 4.810 4.527 0.001 0.000 0.303 345 F C 0.684 176.472 175.800 -0.021 0.000 1.091 345 F CA -0.343 57.654 58.000 -0.005 0.000 1.300 345 F CB 0.041 39.037 39.000 -0.007 0.000 1.071 345 F HN -0.034 nan 8.300 nan 0.000 0.578 346 E N 0.736 120.994 120.200 0.096 0.000 2.313 346 E HA 0.084 4.434 4.350 0.001 0.000 0.272 346 E C 0.261 176.825 176.600 -0.061 0.000 1.038 346 E CA 0.112 56.510 56.400 -0.003 0.000 0.863 346 E CB 0.526 30.153 29.700 -0.121 0.000 1.060 346 E HN 0.162 nan 8.360 nan 0.000 0.402 347 D N 0.428 120.791 120.400 -0.063 0.000 3.079 347 D HA -0.159 4.482 4.640 0.001 0.000 0.214 347 D C 1.121 177.356 176.300 -0.108 0.000 1.145 347 D CA 0.662 54.614 54.000 -0.080 0.000 0.958 347 D CB -1.435 39.294 40.800 -0.117 0.000 1.117 347 D HN 0.191 nan 8.370 nan 0.000 0.416 348 V N -1.071 118.770 119.914 -0.122 0.000 2.379 348 V HA -0.044 4.077 4.120 0.001 0.000 0.245 348 V C 1.027 176.810 176.094 -0.517 0.000 1.044 348 V CA 1.632 63.742 62.300 -0.317 0.000 1.036 348 V CB -0.148 31.500 31.823 -0.292 0.000 0.664 348 V HN 0.112 nan 8.190 nan 0.000 0.453 349 F N -2.517 117.427 119.950 -0.010 0.000 2.640 349 F HA 0.696 5.223 4.527 0.001 0.000 0.324 349 F C 1.022 176.817 175.800 -0.010 0.000 1.077 349 F CA -0.361 57.638 58.000 -0.001 0.000 0.965 349 F CB 1.188 40.190 39.000 0.003 0.000 1.351 349 F HN -0.174 nan 8.300 nan 0.000 0.487 350 A N -0.551 122.399 122.820 0.216 0.000 1.908 350 A HA -0.030 4.290 4.320 0.001 0.000 0.218 350 A C 0.482 178.118 177.584 0.087 0.000 1.181 350 A CA 1.644 53.745 52.037 0.106 0.000 0.627 350 A CB -0.391 18.661 19.000 0.085 0.000 0.818 350 A HN 0.562 nan 8.150 nan 0.000 0.445 351 E N -0.606 119.659 120.200 0.110 0.000 2.288 351 E HA 0.396 4.746 4.350 0.001 0.000 0.268 351 E C -1.199 175.450 176.600 0.082 0.000 0.885 351 E CA -0.635 55.805 56.400 0.067 0.000 0.767 351 E CB 1.334 31.053 29.700 0.032 0.000 1.220 351 E HN 0.276 nan 8.360 nan 0.000 0.427 352 K N 2.645 123.075 120.400 0.049 0.000 2.349 352 K HA 0.269 4.590 4.320 0.001 0.000 0.289 352 K C -2.162 174.408 176.600 -0.051 0.000 1.064 352 K CA -1.286 55.012 56.287 0.018 0.000 0.947 352 K CB 0.238 32.737 32.500 -0.002 0.000 1.007 352 K HN 0.127 nan 8.250 nan 0.000 0.478 353 P HA -0.018 nan 4.420 nan 0.000 0.277 353 P C 0.835 178.046 177.300 -0.148 0.000 1.276 353 P CA -0.618 62.396 63.100 -0.144 0.000 0.788 353 P CB 0.257 31.826 31.700 -0.217 0.000 1.114 354 W N 1.397 122.702 121.300 0.009 0.000 2.317 354 W HA -0.257 4.404 4.660 0.001 0.000 0.318 354 W C 1.638 178.169 176.519 0.019 0.000 1.227 354 W CA 2.040 59.398 57.345 0.022 0.000 1.269 354 W CB -2.157 27.336 29.460 0.056 0.000 1.155 354 W HN 0.469 nan 8.180 nan 0.000 0.484 355 H N 0.658 119.110 119.070 -1.031 0.000 2.421 355 H HA -0.064 4.492 4.556 0.001 0.000 0.298 355 H C 2.274 177.384 175.328 -0.362 0.000 1.087 355 H CA 1.565 57.070 56.048 -0.904 0.000 1.330 355 H CB -1.131 27.788 29.762 -1.405 0.000 1.388 355 H HN 0.263 nan 8.280 nan 0.000 0.526 356 L N 0.274 121.038 121.223 -0.766 0.000 2.179 356 L HA -0.035 4.306 4.340 0.001 0.000 0.208 356 L C 2.848 179.472 176.870 -0.410 0.000 1.096 356 L CA 0.404 54.969 54.840 -0.459 0.000 0.779 356 L CB -0.247 41.618 42.059 -0.324 0.000 0.922 356 L HN 0.164 nan 8.230 nan 0.000 0.443 357 L N -0.323 120.739 121.223 -0.268 0.000 2.083 357 L HA -0.204 4.137 4.340 0.001 0.000 0.209 357 L C 2.821 179.587 176.870 -0.174 0.000 1.083 357 L CA 1.200 55.933 54.840 -0.180 0.000 0.752 357 L CB -0.481 41.547 42.059 -0.052 0.000 0.899 357 L HN 0.277 nan 8.230 nan 0.000 0.433 358 R N 0.081 120.521 120.500 -0.100 0.000 2.090 358 R HA -0.156 4.184 4.340 0.001 0.000 0.228 358 R C 2.222 178.441 176.300 -0.137 0.000 1.110 358 R CA 1.260 57.335 56.100 -0.042 0.000 0.973 358 R CB -0.022 30.339 30.300 0.102 0.000 0.869 358 R HN 0.419 nan 8.270 nan 0.000 0.440 359 Q N -0.027 119.625 119.800 -0.247 0.000 2.119 359 Q HA -0.183 4.158 4.340 0.001 0.000 0.201 359 Q C 1.889 177.515 176.000 -0.624 0.000 0.972 359 Q CA 1.673 57.300 55.803 -0.293 0.000 0.847 359 Q CB 0.054 28.701 28.738 -0.153 0.000 0.903 359 Q HN 0.466 nan 8.270 nan 0.000 0.433 360 E N 0.379 119.938 120.200 -1.069 0.000 2.106 360 E HA -0.169 4.182 4.350 0.001 0.000 0.192 360 E C 1.814 178.229 176.600 -0.308 0.000 0.984 360 E CA 0.900 56.709 56.400 -0.986 0.000 0.806 360 E CB -0.033 29.203 29.700 -0.773 0.000 0.750 360 E HN 0.324 nan 8.360 nan 0.000 0.458 361 A N 1.024 123.710 122.820 -0.223 0.000 1.930 361 A HA -0.120 4.201 4.320 0.001 0.000 0.217 361 A C 2.102 179.654 177.584 -0.053 0.000 1.175 361 A CA 1.079 53.060 52.037 -0.094 0.000 0.627 361 A CB -0.543 18.419 19.000 -0.064 0.000 0.815 361 A HN 0.389 nan 8.150 nan 0.000 0.443 362 L N -0.694 120.493 121.223 -0.061 0.000 2.005 362 L HA -0.093 4.248 4.340 0.001 0.000 0.207 362 L C 2.245 179.128 176.870 0.022 0.000 1.072 362 L CA 2.019 56.854 54.840 -0.009 0.000 0.744 362 L CB -0.696 41.365 42.059 0.004 0.000 0.895 362 L HN 0.342 nan 8.230 nan 0.000 0.433 363 L N -0.134 121.117 121.223 0.046 0.000 2.042 363 L HA -0.255 4.085 4.340 0.001 0.000 0.210 363 L C 2.473 179.385 176.870 0.070 0.000 1.076 363 L CA 1.905 56.809 54.840 0.107 0.000 0.749 363 L CB -0.742 41.467 42.059 0.250 0.000 0.893 363 L HN 0.282 nan 8.230 nan 0.000 0.432 364 K N -0.371 120.057 120.400 0.047 0.000 2.074 364 K HA -0.234 4.086 4.320 0.001 0.000 0.209 364 K C 1.871 178.485 176.600 0.024 0.000 1.048 364 K CA 1.968 58.275 56.287 0.033 0.000 0.926 364 K CB -0.312 32.198 32.500 0.017 0.000 0.713 364 K HN 0.525 nan 8.250 nan 0.000 0.444 365 E N 0.612 120.824 120.200 0.019 0.000 2.171 365 E HA -0.247 4.104 4.350 0.001 0.000 0.197 365 E C 1.906 178.517 176.600 0.018 0.000 0.997 365 E CA 1.201 57.610 56.400 0.016 0.000 0.810 365 E CB -0.009 29.700 29.700 0.016 0.000 0.738 365 E HN 0.403 nan 8.360 nan 0.000 0.467 366 E N 0.355 120.569 120.200 0.025 0.000 2.442 366 E HA -0.004 4.346 4.350 0.001 0.000 0.195 366 E C 0.511 177.122 176.600 0.019 0.000 1.030 366 E CA -0.123 56.290 56.400 0.023 0.000 0.869 366 E CB 0.330 30.048 29.700 0.030 0.000 0.857 366 E HN 0.108 nan 8.360 nan 0.000 0.505 367 L N 0.000 121.236 121.223 0.021 0.000 2.949 367 L HA 0.000 4.341 4.340 0.001 0.000 0.249 367 L CA 0.000 54.849 54.840 0.014 0.000 0.813 367 L CB 0.000 42.071 42.059 0.020 0.000 0.961 367 L HN 0.000 nan 8.230 nan 0.000 0.502