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 3c2o_1_A DATA FIRST_RESID 2 DATA SEQUENCE PVYEHLLPVN GAWRQDVTNW LSEDVPSFDF GGYVVGSDLK EANLYCKQDG DATA SEQUENCE MLCGVPFAQE VFNQCELQVE WLFKEGSFLE PSKNDSGKIV VAKITGPAKN DATA SEQUENCE ILLAERTALN ILSRSSGIAT ASHKIISLAR STGYKGTIAG TRKTTPGLRR DATA SEQUENCE LEKYSMLVGG CDTHRYDLSS MVMLKDNHIW ATGSITNAVK NARAVCGFAV DATA SEQUENCE KIEVECLSED EATEAIEAGA DVIMLDNXXX XXXXXXXXXX XXXXXXXXHF DATA SEQUENCE LLECSGGLNX XXXXXXLCDD IDIYSTSSIH QGTPVIDFSL KLA 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.115 177.300 -0.308 0.000 1.155 2 P CA 0.000 62.994 63.100 -0.177 0.000 0.800 2 P CB 0.000 31.604 31.700 -0.161 0.000 0.726 3 V N 0.744 120.418 119.914 -0.400 0.000 2.444 3 V HA 0.213 4.321 4.120 -0.019 0.000 0.294 3 V C 1.142 177.020 176.094 -0.361 0.000 1.022 3 V CA -0.477 61.510 62.300 -0.522 0.000 0.850 3 V CB 1.093 32.352 31.823 -0.940 0.000 0.992 3 V HN 0.646 nan 8.190 nan 0.000 0.426 4 Y N 2.428 122.634 120.300 -0.158 0.000 2.151 4 Y HA -0.311 4.227 4.550 -0.020 0.000 0.284 4 Y C 2.476 178.427 175.900 0.085 0.000 1.166 4 Y CA 2.072 60.119 58.100 -0.088 0.000 1.163 4 Y CB 0.124 38.461 38.460 -0.205 0.000 0.974 4 Y HN 0.814 nan 8.280 nan 0.000 0.511 5 E N -0.259 120.082 120.200 0.234 0.000 2.331 5 E HA -0.251 4.088 4.350 -0.019 0.000 0.199 5 E C 1.083 177.768 176.600 0.142 0.000 1.008 5 E CA 1.583 58.072 56.400 0.148 0.000 0.843 5 E CB -0.674 29.035 29.700 0.015 0.000 0.761 5 E HN 0.665 nan 8.360 nan 0.000 0.507 6 H N 0.172 119.267 119.070 0.043 0.000 2.546 6 H HA 0.066 4.610 4.556 -0.020 0.000 0.277 6 H C 1.870 177.204 175.328 0.009 0.000 1.004 6 H CA 0.331 56.384 56.048 0.009 0.000 1.231 6 H CB 0.178 29.942 29.762 0.004 0.000 1.382 6 H HN 0.207 nan 8.280 nan 0.000 0.580 7 L N 0.731 122.054 121.223 0.168 0.000 2.201 7 L HA -0.071 4.257 4.340 -0.019 0.000 0.212 7 L C 0.495 177.356 176.870 -0.014 0.000 1.105 7 L CA 0.436 55.339 54.840 0.105 0.000 0.775 7 L CB -0.017 42.154 42.059 0.187 0.000 0.913 7 L HN 0.196 nan 8.230 nan 0.000 0.440 8 L N 2.088 123.229 121.223 -0.137 0.000 2.319 8 L HA 0.209 4.537 4.340 -0.019 0.000 0.280 8 L C -1.842 174.980 176.870 -0.079 0.000 1.099 8 L CA -1.850 52.765 54.840 -0.375 0.000 0.828 8 L CB 0.172 41.634 42.059 -0.996 0.000 1.150 8 L HN -0.106 nan 8.230 nan 0.000 0.442 9 P HA -0.051 nan 4.420 nan 0.000 0.271 9 P C 0.876 178.338 177.300 0.270 0.000 1.216 9 P CA -0.122 63.067 63.100 0.149 0.000 0.771 9 P CB 1.666 33.453 31.700 0.144 0.000 0.864 10 V N 1.944 121.942 119.914 0.140 0.000 2.439 10 V HA -0.212 3.896 4.120 -0.019 0.000 0.253 10 V C 0.643 176.789 176.094 0.086 0.000 1.074 10 V CA 2.410 64.781 62.300 0.117 0.000 1.076 10 V CB -0.891 30.953 31.823 0.037 0.000 0.664 10 V HN 0.747 nan 8.190 nan 0.000 0.461 11 N N -1.532 117.207 118.700 0.064 0.000 2.308 11 N HA 0.610 5.339 4.740 -0.019 0.000 0.283 11 N C -0.550 174.950 175.510 -0.016 0.000 1.105 11 N CA 0.386 53.401 53.050 -0.059 0.000 0.840 11 N CB 1.946 40.380 38.487 -0.087 0.000 1.633 11 N HN 0.452 nan 8.380 nan 0.000 0.476 12 G N 0.022 108.747 108.800 -0.125 0.000 2.341 12 G HA2 0.486 4.434 3.960 -0.019 0.000 0.299 12 G HA3 0.486 4.434 3.960 -0.019 0.000 0.299 12 G C -0.040 174.789 174.900 -0.119 0.000 1.274 12 G CA 0.061 45.146 45.100 -0.025 0.000 0.853 12 G HN 0.624 nan 8.290 nan 0.000 0.493 13 A N -0.306 122.510 122.820 -0.006 0.000 1.972 13 A HA 0.068 4.376 4.320 -0.019 0.000 0.219 13 A C 2.031 179.586 177.584 -0.049 0.000 1.169 13 A CA 2.267 54.283 52.037 -0.035 0.000 0.635 13 A CB -1.006 18.009 19.000 0.025 0.000 0.810 13 A HN 1.276 nan 8.150 nan 0.000 0.446 14 W N 0.467 121.722 121.300 -0.075 0.000 2.350 14 W HA -0.169 4.482 4.660 -0.015 0.000 0.289 14 W C 1.541 177.955 176.519 -0.174 0.000 1.215 14 W CA 1.101 58.395 57.345 -0.086 0.000 1.236 14 W CB -0.759 28.702 29.460 0.001 0.000 1.130 14 W HN 0.289 nan 8.180 nan 0.000 0.541 15 R N 0.529 120.440 120.500 -0.983 0.000 2.148 15 R HA -0.138 4.191 4.340 -0.019 0.000 0.223 15 R C 2.327 178.318 176.300 -0.515 0.000 1.088 15 R CA 1.665 57.195 56.100 -0.950 0.000 0.985 15 R CB -0.402 29.284 30.300 -1.023 0.000 0.880 15 R HN 0.104 nan 8.270 nan 0.000 0.451 16 Q N 0.972 120.537 119.800 -0.392 0.000 2.230 16 Q HA -0.112 4.216 4.340 -0.019 0.000 0.202 16 Q C 1.036 176.826 176.000 -0.349 0.000 0.963 16 Q CA 1.443 57.073 55.803 -0.290 0.000 0.866 16 Q CB 0.044 28.662 28.738 -0.200 0.000 0.931 16 Q HN 0.151 nan 8.270 nan 0.000 0.452 17 D N -0.923 119.214 120.400 -0.438 0.000 2.117 17 D HA -0.122 4.506 4.640 -0.019 0.000 0.197 17 D C 1.735 177.258 176.300 -1.295 0.000 0.987 17 D CA 1.169 54.720 54.000 -0.749 0.000 0.829 17 D CB -0.005 40.371 40.800 -0.706 0.000 0.961 17 D HN 0.154 nan 8.370 nan 0.000 0.460 18 V N 0.851 120.211 119.914 -0.924 0.000 2.343 18 V HA -0.224 3.885 4.120 -0.019 0.000 0.247 18 V C 2.476 178.400 176.094 -0.282 0.000 1.051 18 V CA 1.862 63.815 62.300 -0.578 0.000 1.036 18 V CB -0.713 30.956 31.823 -0.256 0.000 0.654 18 V HN 0.226 nan 8.190 nan 0.000 0.451 19 T N 0.495 114.887 114.554 -0.271 0.000 2.720 19 T HA -0.175 4.164 4.350 -0.019 0.000 0.268 19 T C 1.783 176.421 174.700 -0.103 0.000 1.037 19 T CA 1.689 63.700 62.100 -0.149 0.000 1.144 19 T CB -0.388 68.390 68.868 -0.150 0.000 0.864 19 T HN 0.447 nan 8.240 nan 0.000 0.444 20 N N 0.186 118.785 118.700 -0.170 0.000 2.244 20 N HA -0.070 4.658 4.740 -0.019 0.000 0.183 20 N C 1.413 176.985 175.510 0.102 0.000 1.016 20 N CA 0.778 53.789 53.050 -0.064 0.000 0.866 20 N CB -0.283 38.147 38.487 -0.094 0.000 0.980 20 N HN 0.517 nan 8.380 nan 0.000 0.430 21 W N 0.687 121.984 121.300 -0.006 0.000 2.436 21 W HA 0.105 4.761 4.660 -0.007 0.000 0.284 21 W C 1.723 178.236 176.519 -0.010 0.000 1.225 21 W CA -0.151 57.190 57.345 -0.007 0.000 1.271 21 W CB -0.926 28.533 29.460 -0.002 0.000 1.114 21 W HN 0.058 nan 8.180 nan 0.000 0.559 22 L N 0.228 121.565 121.223 0.190 0.000 2.072 22 L HA -0.133 4.196 4.340 -0.019 0.000 0.205 22 L C 2.446 179.356 176.870 0.067 0.000 1.079 22 L CA 1.761 56.665 54.840 0.106 0.000 0.752 22 L CB -1.478 40.617 42.059 0.061 0.000 0.906 22 L HN -0.207 nan 8.230 nan 0.000 0.436 23 S N -0.942 114.788 115.700 0.050 0.000 2.399 23 S HA -0.220 4.239 4.470 -0.019 0.000 0.231 23 S C 1.855 176.471 174.600 0.027 0.000 1.022 23 S CA 1.088 59.301 58.200 0.021 0.000 0.983 23 S CB -0.238 62.966 63.200 0.005 0.000 0.803 23 S HN 0.498 nan 8.310 nan 0.000 0.480 24 E N 0.676 120.916 120.200 0.066 0.000 2.268 24 E HA -0.202 4.137 4.350 -0.019 0.000 0.195 24 E C 1.236 177.856 176.600 0.034 0.000 0.995 24 E CA 1.011 57.447 56.400 0.059 0.000 0.836 24 E CB 0.031 29.794 29.700 0.106 0.000 0.763 24 E HN 0.303 nan 8.360 nan 0.000 0.491 25 D N -0.849 119.574 120.400 0.038 0.000 2.355 25 D HA 0.003 4.632 4.640 -0.019 0.000 0.206 25 D C -0.281 176.017 176.300 -0.003 0.000 1.010 25 D CA 0.293 54.306 54.000 0.021 0.000 0.875 25 D CB 0.857 41.679 40.800 0.037 0.000 0.966 25 D HN -0.046 nan 8.370 nan 0.000 0.512 26 V N 2.832 122.737 119.914 -0.014 0.000 2.383 26 V HA 0.230 4.339 4.120 -0.019 0.000 0.261 26 V C -1.472 174.574 176.094 -0.079 0.000 0.987 26 V CA -0.859 61.409 62.300 -0.053 0.000 0.853 26 V CB 1.334 33.135 31.823 -0.036 0.000 1.095 26 V HN 0.026 nan 8.190 nan 0.000 0.461 27 P HA -0.096 nan 4.420 nan 0.000 0.217 27 P C 1.098 178.280 177.300 -0.197 0.000 1.151 27 P CA 1.708 64.740 63.100 -0.114 0.000 0.828 27 P CB 0.660 32.303 31.700 -0.095 0.000 0.788 28 S N -1.517 114.002 115.700 -0.301 0.000 3.386 28 S HA 0.276 4.734 4.470 -0.019 0.000 0.181 28 S C 0.433 174.671 174.600 -0.603 0.000 0.763 28 S CA -0.386 57.462 58.200 -0.586 0.000 0.847 28 S CB -0.287 62.446 63.200 -0.778 0.000 0.980 28 S HN 0.013 nan 8.310 nan 0.000 0.676 29 F N 1.643 121.397 119.950 -0.326 0.000 2.579 29 F HA 0.584 5.101 4.527 -0.017 0.000 0.324 29 F C -0.683 174.772 175.800 -0.575 0.000 1.058 29 F CA -1.149 56.598 58.000 -0.423 0.000 0.944 29 F CB 1.495 40.200 39.000 -0.492 0.000 1.245 29 F HN 0.206 nan 8.300 nan 0.000 0.477 30 D N 1.755 122.083 120.400 -0.120 0.000 2.505 30 D HA 0.232 4.860 4.640 -0.019 0.000 0.242 30 D C 0.536 176.839 176.300 0.004 0.000 1.136 30 D CA -0.270 53.672 54.000 -0.097 0.000 0.954 30 D CB -0.100 40.709 40.800 0.017 0.000 1.002 30 D HN 0.400 nan 8.370 nan 0.000 0.512 31 F N 1.353 121.384 119.950 0.135 0.000 2.120 31 F HA -0.081 4.437 4.527 -0.016 0.000 0.300 31 F C 2.525 178.417 175.800 0.154 0.000 1.095 31 F CA 0.915 58.983 58.000 0.113 0.000 1.249 31 F CB -0.035 39.014 39.000 0.082 0.000 0.995 31 F HN 0.457 nan 8.300 nan 0.000 0.480 32 G N -0.120 108.854 108.800 0.290 0.000 2.408 32 G HA2 -0.144 3.804 3.960 -0.019 0.000 0.217 32 G HA3 -0.144 3.804 3.960 -0.019 0.000 0.217 32 G C 1.925 176.926 174.900 0.169 0.000 1.150 32 G CA 0.746 45.968 45.100 0.202 0.000 0.776 32 G HN 0.482 nan 8.290 nan 0.000 0.542 33 G N -0.298 108.596 108.800 0.157 0.000 2.448 33 G HA2 -0.228 3.720 3.960 -0.019 0.000 0.219 33 G HA3 -0.228 3.720 3.960 -0.019 0.000 0.219 33 G C 1.575 176.564 174.900 0.148 0.000 1.127 33 G CA 1.040 46.214 45.100 0.124 0.000 0.766 33 G HN 0.494 nan 8.290 nan 0.000 0.552 34 Y N 1.581 121.925 120.300 0.073 0.000 2.263 34 Y HA -0.066 4.472 4.550 -0.020 0.000 0.292 34 Y C 2.688 178.618 175.900 0.051 0.000 1.130 34 Y CA 1.687 59.823 58.100 0.059 0.000 1.179 34 Y CB -0.063 38.447 38.460 0.083 0.000 0.998 34 Y HN 0.105 nan 8.280 nan 0.000 0.532 35 V N -2.564 117.437 119.914 0.145 0.000 2.719 35 V HA -0.089 4.019 4.120 -0.019 0.000 0.252 35 V C 1.924 177.999 176.094 -0.032 0.000 1.065 35 V CA 1.492 63.805 62.300 0.023 0.000 1.086 35 V CB -0.828 31.072 31.823 0.128 0.000 0.700 35 V HN 0.292 nan 8.190 nan 0.000 0.467 36 V N 0.940 120.857 119.914 0.005 0.000 2.725 36 V HA 0.470 4.578 4.120 -0.019 0.000 0.247 36 V C 1.422 177.497 176.094 -0.031 0.000 1.058 36 V CA 1.599 63.897 62.300 -0.003 0.000 1.080 36 V CB -0.348 31.491 31.823 0.026 0.000 0.713 36 V HN 1.275 nan 8.190 nan 0.000 0.465 37 G N 0.094 108.867 108.800 -0.045 0.000 2.728 37 G HA2 -0.210 3.738 3.960 -0.019 0.000 0.294 37 G HA3 -0.210 3.738 3.960 -0.019 0.000 0.294 37 G C 0.363 175.251 174.900 -0.021 0.000 1.342 37 G CA 0.224 45.292 45.100 -0.054 0.000 0.866 37 G HN 1.239 nan 8.290 nan 0.000 0.534 38 S N -0.599 115.088 115.700 -0.023 0.000 2.557 38 S HA 0.304 4.762 4.470 -0.019 0.000 0.223 38 S C 0.274 174.867 174.600 -0.011 0.000 0.969 38 S CA 0.688 58.882 58.200 -0.010 0.000 0.927 38 S CB 0.295 63.491 63.200 -0.007 0.000 0.806 38 S HN 0.661 nan 8.310 nan 0.000 0.489 39 D N 2.838 123.228 120.400 -0.016 0.000 2.525 39 D HA 0.096 4.725 4.640 -0.019 0.000 0.235 39 D C 0.318 176.610 176.300 -0.013 0.000 1.137 39 D CA 0.162 54.153 54.000 -0.015 0.000 0.868 39 D CB 0.419 41.209 40.800 -0.016 0.000 1.180 39 D HN 0.148 nan 8.370 nan 0.000 0.465 40 L N 2.738 123.953 121.223 -0.014 0.000 2.485 40 L HA 0.087 4.415 4.340 -0.019 0.000 0.275 40 L C 0.852 177.711 176.870 -0.018 0.000 1.207 40 L CA 0.812 55.642 54.840 -0.017 0.000 0.855 40 L CB -0.173 41.876 42.059 -0.018 0.000 1.114 40 L HN 0.239 nan 8.230 nan 0.000 0.485 41 K N 2.313 122.699 120.400 -0.023 0.000 2.509 41 K HA 0.531 4.840 4.320 -0.019 0.000 0.266 41 K C -0.824 175.753 176.600 -0.039 0.000 0.987 41 K CA -0.777 55.495 56.287 -0.025 0.000 0.868 41 K CB 2.192 34.682 32.500 -0.017 0.000 1.421 41 K HN 0.447 nan 8.250 nan 0.000 0.444 42 E N 0.216 120.392 120.200 -0.039 0.000 2.207 42 E HA 0.730 5.068 4.350 -0.019 0.000 0.270 42 E C -1.162 175.401 176.600 -0.061 0.000 0.927 42 E CA -0.962 55.404 56.400 -0.058 0.000 0.799 42 E CB 2.181 31.852 29.700 -0.048 0.000 1.172 42 E HN 0.604 nan 8.360 nan 0.000 0.404 43 A N 2.855 125.616 122.820 -0.098 0.000 2.574 43 A HA 0.518 4.826 4.320 -0.019 0.000 0.297 43 A C -1.346 176.135 177.584 -0.171 0.000 1.062 43 A CA -0.932 51.045 52.037 -0.101 0.000 0.686 43 A CB 1.369 20.312 19.000 -0.095 0.000 1.285 43 A HN 0.557 nan 8.150 nan 0.000 0.403 44 N N 1.339 119.925 118.700 -0.190 0.000 2.362 44 N HA 0.401 5.129 4.740 -0.019 0.000 0.298 44 N C -1.363 173.902 175.510 -0.409 0.000 1.048 44 N CA -0.510 52.309 53.050 -0.385 0.000 0.858 44 N CB 2.245 40.351 38.487 -0.634 0.000 1.218 44 N HN 0.551 nan 8.380 nan 0.000 0.488 45 L N 3.424 124.426 121.223 -0.367 0.000 2.264 45 L HA 0.431 4.760 4.340 -0.019 0.000 0.289 45 L C -1.155 175.629 176.870 -0.143 0.000 1.044 45 L CA -0.381 54.373 54.840 -0.145 0.000 0.807 45 L CB -0.328 41.676 42.059 -0.092 0.000 1.192 45 L HN 0.490 nan 8.230 nan 0.000 0.425 46 Y N 3.471 123.854 120.300 0.138 0.000 2.387 46 Y HA 0.332 4.870 4.550 -0.020 0.000 0.336 46 Y C 0.346 176.294 175.900 0.080 0.000 1.067 46 Y CA -0.319 57.837 58.100 0.093 0.000 1.114 46 Y CB 1.801 40.281 38.460 0.033 0.000 1.208 46 Y HN 0.606 nan 8.280 nan 0.000 0.458 47 C N 4.169 123.512 119.300 0.073 0.000 2.255 47 C HA 0.395 4.843 4.460 -0.019 0.000 0.326 47 C C 0.389 175.207 174.990 -0.287 0.000 1.258 47 C CA -0.834 57.935 59.018 -0.415 0.000 1.676 47 C CB -0.831 26.661 27.740 -0.413 0.000 2.314 47 C HN 0.981 nan 8.230 nan 0.000 0.509 48 K N 3.722 123.916 120.400 -0.343 0.000 2.440 48 K HA 0.238 4.547 4.320 -0.019 0.000 0.206 48 K C -0.154 176.322 176.600 -0.207 0.000 1.025 48 K CA 0.167 56.332 56.287 -0.203 0.000 1.135 48 K CB 0.305 32.725 32.500 -0.133 0.000 0.856 48 K HN 0.710 nan 8.250 nan 0.000 0.502 49 Q N 0.732 120.361 119.800 -0.285 0.000 2.320 49 Q HA 0.151 4.479 4.340 -0.019 0.000 0.272 49 Q C -1.725 174.121 176.000 -0.256 0.000 1.023 49 Q CA -0.865 54.806 55.803 -0.219 0.000 0.855 49 Q CB 2.161 30.789 28.738 -0.185 0.000 1.367 49 Q HN 0.044 nan 8.270 nan 0.000 0.406 50 D N 1.096 121.385 120.400 -0.185 0.000 2.487 50 D HA 0.419 5.047 4.640 -0.019 0.000 0.243 50 D C 0.193 176.276 176.300 -0.362 0.000 1.154 50 D CA 1.462 55.328 54.000 -0.223 0.000 0.876 50 D CB 0.785 41.560 40.800 -0.042 0.000 1.161 50 D HN 0.691 nan 8.370 nan 0.000 0.478 51 G N 0.994 109.331 108.800 -0.771 0.000 2.316 51 G HA2 0.253 4.201 3.960 -0.019 0.000 0.296 51 G HA3 0.253 4.201 3.960 -0.019 0.000 0.296 51 G C -1.376 172.919 174.900 -1.008 0.000 1.399 51 G CA -1.077 43.517 45.100 -0.843 0.000 0.833 51 G HN 0.462 nan 8.290 nan 0.000 0.565 52 M N 1.028 120.292 119.600 -0.560 0.000 2.180 52 M HA 0.651 5.119 4.480 -0.019 0.000 0.358 52 M C -0.241 176.016 176.300 -0.071 0.000 1.233 52 M CA -0.833 54.311 55.300 -0.260 0.000 1.114 52 M CB 1.054 33.639 32.600 -0.025 0.000 1.594 52 M HN 0.612 nan 8.290 nan 0.000 0.467 53 L N 6.344 127.559 121.223 -0.013 0.000 2.410 53 L HA 0.314 4.642 4.340 -0.019 0.000 0.273 53 L C -1.132 175.782 176.870 0.073 0.000 1.144 53 L CA 0.588 55.486 54.840 0.097 0.000 0.863 53 L CB 0.685 42.811 42.059 0.111 0.000 1.140 53 L HN 0.900 nan 8.230 nan 0.000 0.463 54 C N 3.617 122.960 119.300 0.071 0.000 3.170 54 C HA 0.735 5.183 4.460 -0.019 0.000 0.319 54 C C 0.771 175.797 174.990 0.060 0.000 1.260 54 C CA 0.239 59.298 59.018 0.069 0.000 1.374 54 C CB 1.127 28.907 27.740 0.066 0.000 1.739 54 C HN 1.229 nan 8.230 nan 0.000 0.479 55 G N 2.490 111.387 108.800 0.161 0.000 2.144 55 G HA2 -0.191 3.758 3.960 -0.019 0.000 0.218 55 G HA3 -0.191 3.758 3.960 -0.019 0.000 0.218 55 G C 0.525 175.489 174.900 0.107 0.000 0.988 55 G CA 0.500 45.716 45.100 0.194 0.000 0.659 55 G HN 1.132 nan 8.290 nan 0.000 0.522 56 V N 2.001 121.862 119.914 -0.089 0.000 2.252 56 V HA -0.183 3.925 4.120 -0.019 0.000 0.249 56 V C 1.118 177.044 176.094 -0.280 0.000 1.056 56 V CA 2.824 64.856 62.300 -0.447 0.000 1.022 56 V CB -1.058 30.335 31.823 -0.716 0.000 0.641 56 V HN 0.498 nan 8.190 nan 0.000 0.445 57 P HA -0.153 nan 4.420 nan 0.000 0.220 57 P C 1.547 178.735 177.300 -0.187 0.000 1.148 57 P CA 1.675 64.612 63.100 -0.271 0.000 0.803 57 P CB -0.119 31.269 31.700 -0.519 0.000 0.782 58 F N 1.021 120.947 119.950 -0.040 0.000 2.149 58 F HA 0.042 4.555 4.527 -0.024 0.000 0.294 58 F C 2.807 178.651 175.800 0.075 0.000 1.095 58 F CA 1.139 59.208 58.000 0.115 0.000 1.276 58 F CB -1.456 37.602 39.000 0.096 0.000 1.023 58 F HN -0.102 nan 8.300 nan 0.000 0.480 59 A N -0.364 122.560 122.820 0.173 0.000 1.933 59 A HA -0.266 4.042 4.320 -0.019 0.000 0.218 59 A C 2.063 179.499 177.584 -0.247 0.000 1.175 59 A CA 1.855 53.838 52.037 -0.089 0.000 0.628 59 A CB -0.810 18.237 19.000 0.079 0.000 0.814 59 A HN 0.385 nan 8.150 nan 0.000 0.444 60 Q N -0.040 119.884 119.800 0.206 0.000 2.167 60 Q HA -0.172 4.156 4.340 -0.019 0.000 0.202 60 Q C 1.828 177.963 176.000 0.225 0.000 0.970 60 Q CA 2.088 58.144 55.803 0.423 0.000 0.855 60 Q CB -0.273 28.722 28.738 0.429 0.000 0.911 60 Q HN 0.625 nan 8.270 nan 0.000 0.438 61 E N -0.937 119.345 120.200 0.137 0.000 2.150 61 E HA -0.083 4.255 4.350 -0.019 0.000 0.193 61 E C 1.714 178.327 176.600 0.022 0.000 0.985 61 E CA 1.138 57.578 56.400 0.067 0.000 0.814 61 E CB -0.206 29.521 29.700 0.046 0.000 0.752 61 E HN 0.257 nan 8.360 nan 0.000 0.466 62 V N 0.332 120.229 119.914 -0.027 0.000 2.307 62 V HA -0.211 3.897 4.120 -0.019 0.000 0.245 62 V C 1.987 178.094 176.094 0.021 0.000 1.045 62 V CA 1.771 64.036 62.300 -0.058 0.000 1.024 62 V CB -0.665 31.048 31.823 -0.183 0.000 0.651 62 V HN 0.226 nan 8.190 nan 0.000 0.449 63 F N 0.965 120.988 119.950 0.121 0.000 2.171 63 F HA -0.104 4.413 4.527 -0.016 0.000 0.300 63 F C 2.358 178.194 175.800 0.061 0.000 1.090 63 F CA 1.037 59.087 58.000 0.084 0.000 1.293 63 F CB -1.248 37.807 39.000 0.092 0.000 1.013 63 F HN 0.209 nan 8.300 nan 0.000 0.486 64 N N 0.305 119.150 118.700 0.242 0.000 2.084 64 N HA -0.164 4.564 4.740 -0.019 0.000 0.190 64 N C 1.794 177.350 175.510 0.078 0.000 1.030 64 N CA 1.184 54.315 53.050 0.136 0.000 0.849 64 N CB -0.645 37.897 38.487 0.092 0.000 1.012 64 N HN 0.423 nan 8.380 nan 0.000 0.423 65 Q N -0.627 119.203 119.800 0.051 0.000 2.291 65 Q HA 0.037 4.365 4.340 -0.019 0.000 0.205 65 Q C 1.100 177.127 176.000 0.045 0.000 0.970 65 Q CA 0.603 56.417 55.803 0.019 0.000 0.876 65 Q CB 0.054 28.782 28.738 -0.016 0.000 0.935 65 Q HN 0.372 nan 8.270 nan 0.000 0.455 66 C N 0.835 120.187 119.300 0.087 0.000 2.673 66 C HA 0.102 4.550 4.460 -0.019 0.000 0.274 66 C C -0.040 174.999 174.990 0.082 0.000 1.276 66 C CA -0.322 58.752 59.018 0.093 0.000 1.701 66 C CB -1.157 26.667 27.740 0.139 0.000 1.836 66 C HN 0.513 nan 8.230 nan 0.000 0.596 67 E N 0.455 120.699 120.200 0.073 0.000 2.240 67 E HA -0.198 4.140 4.350 -0.019 0.000 0.194 67 E C -0.623 176.004 176.600 0.045 0.000 1.385 67 E CA 0.211 56.642 56.400 0.052 0.000 0.686 67 E CB -1.153 28.566 29.700 0.033 0.000 1.125 67 E HN 0.670 nan 8.360 nan 0.000 0.359 68 L N 0.137 121.395 121.223 0.059 0.000 2.301 68 L HA 0.505 4.834 4.340 -0.019 0.000 0.264 68 L C 0.241 177.103 176.870 -0.013 0.000 1.016 68 L CA -1.029 53.816 54.840 0.008 0.000 0.821 68 L CB 1.641 43.690 42.059 -0.017 0.000 1.346 68 L HN 0.049 nan 8.230 nan 0.000 0.429 69 Q N 0.802 120.561 119.800 -0.069 0.000 2.348 69 Q HA 0.589 4.917 4.340 -0.019 0.000 0.265 69 Q C -1.347 174.556 176.000 -0.162 0.000 0.998 69 Q CA -0.351 55.409 55.803 -0.072 0.000 0.831 69 Q CB 2.418 31.122 28.738 -0.055 0.000 1.251 69 Q HN 0.305 nan 8.270 nan 0.000 0.456 70 V N 2.045 121.864 119.914 -0.158 0.000 2.769 70 V HA 0.479 4.587 4.120 -0.019 0.000 0.312 70 V C -0.674 175.291 176.094 -0.216 0.000 1.061 70 V CA -0.789 61.323 62.300 -0.314 0.000 0.931 70 V CB 2.084 33.627 31.823 -0.467 0.000 1.010 70 V HN 0.723 nan 8.190 nan 0.000 0.433 71 E N 2.277 122.294 120.200 -0.304 0.000 2.255 71 E HA 0.320 4.658 4.350 -0.019 0.000 0.256 71 E C -1.801 174.684 176.600 -0.192 0.000 0.887 71 E CA -0.582 55.735 56.400 -0.139 0.000 0.782 71 E CB 1.055 30.704 29.700 -0.084 0.000 1.214 71 E HN 0.646 nan 8.360 nan 0.000 0.417 72 W N 4.654 125.983 121.300 0.048 0.000 2.287 72 W HA 0.176 4.823 4.660 -0.021 0.000 0.313 72 W C 0.710 177.274 176.519 0.076 0.000 1.267 72 W CA -0.550 56.851 57.345 0.093 0.000 1.201 72 W CB 0.609 30.145 29.460 0.127 0.000 1.196 72 W HN 0.592 nan 8.180 nan 0.000 0.536 73 L N 3.249 124.657 121.223 0.309 0.000 2.558 73 L HA 0.226 4.554 4.340 -0.019 0.000 0.225 73 L C -0.318 176.498 176.870 -0.089 0.000 1.128 73 L CA 0.394 55.299 54.840 0.108 0.000 0.868 73 L CB -1.105 41.029 42.059 0.125 0.000 1.006 73 L HN 0.180 nan 8.230 nan 0.000 0.454 74 F N -1.564 118.521 119.950 0.226 0.000 2.591 74 F HA 0.486 5.001 4.527 -0.020 0.000 0.309 74 F C 0.427 176.321 175.800 0.156 0.000 1.098 74 F CA -1.406 56.698 58.000 0.173 0.000 0.937 74 F CB 1.219 40.319 39.000 0.168 0.000 1.250 74 F HN -0.437 nan 8.300 nan 0.000 0.447 75 K N 1.246 121.801 120.400 0.258 0.000 2.295 75 K HA 0.154 4.462 4.320 -0.019 0.000 0.270 75 K C -0.164 176.521 176.600 0.142 0.000 1.011 75 K CA -0.295 56.079 56.287 0.145 0.000 0.953 75 K CB 0.491 33.049 32.500 0.097 0.000 0.956 75 K HN 0.632 nan 8.250 nan 0.000 0.477 76 E N 0.507 120.742 120.200 0.057 0.000 2.413 76 E HA 0.145 4.483 4.350 -0.019 0.000 0.263 76 E C 0.478 177.146 176.600 0.113 0.000 1.015 76 E CA 0.879 57.312 56.400 0.055 0.000 0.916 76 E CB 0.177 29.891 29.700 0.023 0.000 0.947 76 E HN 0.698 nan 8.360 nan 0.000 0.440 77 G N 2.848 111.714 108.800 0.110 0.000 2.195 77 G HA2 -0.243 3.706 3.960 -0.019 0.000 0.224 77 G HA3 -0.243 3.706 3.960 -0.019 0.000 0.224 77 G C 0.096 175.077 174.900 0.136 0.000 0.990 77 G CA 0.120 45.297 45.100 0.128 0.000 0.639 77 G HN 0.556 nan 8.290 nan 0.000 0.514 78 S N 0.389 116.176 115.700 0.146 0.000 2.549 78 S HA 0.540 4.998 4.470 -0.019 0.000 0.279 78 S C -0.283 174.386 174.600 0.115 0.000 1.321 78 S CA -0.237 58.070 58.200 0.177 0.000 1.054 78 S CB 0.912 64.279 63.200 0.278 0.000 0.899 78 S HN 0.447 nan 8.310 nan 0.000 0.497 79 F N 3.810 123.760 119.950 -0.001 0.000 2.424 79 F HA 0.426 4.942 4.527 -0.019 0.000 0.356 79 F C -0.329 175.433 175.800 -0.063 0.000 1.110 79 F CA -0.652 57.311 58.000 -0.063 0.000 1.161 79 F CB 0.226 39.167 39.000 -0.098 0.000 1.115 79 F HN 0.366 nan 8.300 nan 0.000 0.507 80 L N 5.586 126.573 121.223 -0.392 0.000 2.334 80 L HA 0.480 4.808 4.340 -0.019 0.000 0.275 80 L C -0.451 176.274 176.870 -0.240 0.000 1.036 80 L CA -0.617 54.039 54.840 -0.307 0.000 0.807 80 L CB 1.490 43.300 42.059 -0.415 0.000 1.231 80 L HN 0.537 nan 8.230 nan 0.000 0.438 81 E N 2.638 122.783 120.200 -0.091 0.000 3.666 81 E HA 0.176 4.514 4.350 -0.019 0.000 0.230 81 E C -2.425 174.158 176.600 -0.030 0.000 1.235 81 E CA -1.438 54.949 56.400 -0.022 0.000 1.096 81 E CB 0.877 30.634 29.700 0.094 0.000 1.287 81 E HN 0.352 nan 8.360 nan 0.000 0.406 82 P HA -0.063 nan 4.420 nan 0.000 0.244 82 P C 0.576 177.852 177.300 -0.040 0.000 1.723 82 P CA 0.501 63.569 63.100 -0.053 0.000 1.110 82 P CB 0.247 31.890 31.700 -0.094 0.000 1.972 83 S N 2.556 118.251 115.700 -0.010 0.000 2.566 83 S HA -0.055 4.403 4.470 -0.019 0.000 0.234 83 S C 1.771 176.374 174.600 0.005 0.000 1.075 83 S CA 0.114 58.316 58.200 0.002 0.000 0.926 83 S CB -0.276 62.940 63.200 0.027 0.000 0.811 83 S HN 0.098 nan 8.310 nan 0.000 0.518 84 K N 2.825 123.232 120.400 0.012 0.000 2.044 84 K HA -0.110 4.199 4.320 -0.019 0.000 0.210 84 K C 1.011 177.614 176.600 0.005 0.000 1.049 84 K CA 1.794 58.090 56.287 0.014 0.000 0.927 84 K CB -1.320 31.195 32.500 0.025 0.000 0.713 84 K HN 0.414 nan 8.250 nan 0.000 0.443 85 N N 0.563 119.261 118.700 -0.003 0.000 2.727 85 N HA -0.205 4.524 4.740 -0.019 0.000 0.249 85 N C -0.505 175.003 175.510 -0.003 0.000 1.048 85 N CA 0.979 54.022 53.050 -0.011 0.000 0.714 85 N CB -1.190 37.287 38.487 -0.017 0.000 0.959 85 N HN 0.497 nan 8.380 nan 0.000 0.544 86 D N -0.879 119.526 120.400 0.008 0.000 2.219 86 D HA 0.014 4.642 4.640 -0.019 0.000 0.205 86 D C 1.391 177.695 176.300 0.007 0.000 0.970 86 D CA 1.894 55.902 54.000 0.012 0.000 0.851 86 D CB 0.210 41.023 40.800 0.023 0.000 0.943 86 D HN 0.672 nan 8.370 nan 0.000 0.488 87 S N -2.831 112.870 115.700 0.002 0.000 2.648 87 S HA 0.359 4.817 4.470 -0.019 0.000 0.270 87 S C 1.562 176.139 174.600 -0.040 0.000 1.082 87 S CA 0.251 58.441 58.200 -0.016 0.000 1.116 87 S CB 1.841 65.039 63.200 -0.003 0.000 1.040 87 S HN 0.204 nan 8.310 nan 0.000 0.572 88 G N 2.414 111.195 108.800 -0.031 0.000 2.141 88 G HA2 -0.207 3.742 3.960 -0.019 0.000 0.231 88 G HA3 -0.207 3.742 3.960 -0.019 0.000 0.231 88 G C -0.188 174.675 174.900 -0.061 0.000 0.984 88 G CA 0.308 45.380 45.100 -0.047 0.000 0.660 88 G HN 0.898 nan 8.290 nan 0.000 0.525 89 K N -1.180 119.197 120.400 -0.037 0.000 2.617 89 K HA 0.801 5.110 4.320 -0.019 0.000 0.293 89 K C -1.520 175.128 176.600 0.079 0.000 1.034 89 K CA -1.243 55.035 56.287 -0.014 0.000 0.884 89 K CB 1.398 33.854 32.500 -0.073 0.000 1.541 89 K HN 0.376 nan 8.250 nan 0.000 0.409 90 I N 1.353 122.007 120.570 0.141 0.000 2.610 90 I HA 0.148 4.306 4.170 -0.019 0.000 0.289 90 I C -0.703 175.512 176.117 0.162 0.000 1.163 90 I CA -1.369 60.011 61.300 0.134 0.000 1.044 90 I CB 2.251 40.239 38.000 -0.021 0.000 1.251 90 I HN 0.472 nan 8.210 nan 0.000 0.424 91 V N 7.861 127.857 119.914 0.137 0.000 2.446 91 V HA 0.094 4.203 4.120 -0.019 0.000 0.276 91 V C 0.846 177.015 176.094 0.125 0.000 1.030 91 V CA 0.433 62.699 62.300 -0.057 0.000 1.033 91 V CB 1.328 33.075 31.823 -0.128 0.000 0.993 91 V HN 0.630 nan 8.190 nan 0.000 0.477 92 V N 4.163 124.143 119.914 0.110 0.000 3.644 92 V HA 0.789 4.897 4.120 -0.019 0.000 0.267 92 V C 0.572 176.795 176.094 0.214 0.000 1.277 92 V CA 0.693 63.174 62.300 0.302 0.000 1.096 92 V CB -0.262 31.754 31.823 0.321 0.000 0.828 92 V HN 1.379 nan 8.190 nan 0.000 0.446 93 A N 0.018 122.796 122.820 -0.070 0.000 2.594 93 A HA 0.759 5.067 4.320 -0.019 0.000 0.296 93 A C -1.127 176.250 177.584 -0.346 0.000 1.061 93 A CA -0.861 50.978 52.037 -0.331 0.000 0.689 93 A CB 1.471 19.966 19.000 -0.842 0.000 1.280 93 A HN 0.286 nan 8.150 nan 0.000 0.406 94 K N 0.862 121.056 120.400 -0.343 0.000 2.274 94 K HA 0.696 5.004 4.320 -0.019 0.000 0.262 94 K C -1.359 175.033 176.600 -0.346 0.000 0.961 94 K CA -0.287 55.830 56.287 -0.283 0.000 0.833 94 K CB 1.748 34.138 32.500 -0.184 0.000 1.102 94 K HN 0.488 nan 8.250 nan 0.000 0.436 95 I N 1.631 122.004 120.570 -0.329 0.000 2.569 95 I HA 0.364 4.523 4.170 -0.019 0.000 0.296 95 I C -0.212 175.776 176.117 -0.214 0.000 1.028 95 I CA -0.376 60.714 61.300 -0.349 0.000 1.082 95 I CB 2.256 39.971 38.000 -0.476 0.000 1.264 95 I HN 0.666 nan 8.210 nan 0.000 0.429 96 T N 1.118 115.566 114.554 -0.176 0.000 2.912 96 T HA 0.974 5.312 4.350 -0.019 0.000 0.299 96 T C -0.368 174.283 174.700 -0.082 0.000 1.052 96 T CA -0.689 61.346 62.100 -0.108 0.000 0.996 96 T CB 1.873 70.691 68.868 -0.084 0.000 1.070 96 T HN 1.227 nan 8.240 nan 0.000 0.465 97 G N 1.487 110.254 108.800 -0.054 0.000 2.337 97 G HA2 0.474 4.422 3.960 -0.019 0.000 0.298 97 G HA3 0.474 4.422 3.960 -0.019 0.000 0.298 97 G C -3.478 171.411 174.900 -0.018 0.000 1.335 97 G CA -1.027 44.055 45.100 -0.031 0.000 0.875 97 G HN 0.704 nan 8.290 nan 0.000 0.579 98 P HA 0.288 nan 4.420 nan 0.000 0.264 98 P C 1.139 178.441 177.300 0.005 0.000 1.183 98 P CA 0.880 63.980 63.100 -0.000 0.000 0.763 98 P CB 0.966 32.670 31.700 0.007 0.000 0.807 99 A N 5.881 128.702 122.820 0.002 0.000 1.881 99 A HA -0.309 3.999 4.320 -0.019 0.000 0.219 99 A C 1.951 179.550 177.584 0.024 0.000 1.215 99 A CA 2.606 54.648 52.037 0.009 0.000 0.648 99 A CB -1.263 17.740 19.000 0.005 0.000 0.832 99 A HN 0.697 nan 8.150 nan 0.000 0.455 100 K N -0.944 119.473 120.400 0.027 0.000 2.063 100 K HA -0.219 4.089 4.320 -0.019 0.000 0.208 100 K C 1.505 178.135 176.600 0.051 0.000 1.048 100 K CA 1.817 58.130 56.287 0.044 0.000 0.928 100 K CB -0.556 31.972 32.500 0.046 0.000 0.713 100 K HN 0.368 nan 8.250 nan 0.000 0.442 101 N N 1.121 119.848 118.700 0.045 0.000 2.223 101 N HA -0.059 4.669 4.740 -0.019 0.000 0.185 101 N C 1.827 177.381 175.510 0.073 0.000 1.016 101 N CA 1.210 54.294 53.050 0.057 0.000 0.863 101 N CB -0.201 38.315 38.487 0.047 0.000 0.983 101 N HN 0.279 nan 8.380 nan 0.000 0.429 102 I N 0.433 121.035 120.570 0.053 0.000 2.233 102 I HA -0.173 3.985 4.170 -0.019 0.000 0.243 102 I C 1.714 177.881 176.117 0.083 0.000 1.093 102 I CA 0.828 62.161 61.300 0.056 0.000 1.380 102 I CB -0.185 37.822 38.000 0.012 0.000 1.067 102 I HN 0.059 nan 8.210 nan 0.000 0.413 103 L N 0.054 121.319 121.223 0.070 0.000 2.275 103 L HA -0.173 4.155 4.340 -0.019 0.000 0.215 103 L C 2.438 179.359 176.870 0.084 0.000 1.119 103 L CA 0.556 55.442 54.840 0.076 0.000 0.790 103 L CB -0.407 41.692 42.059 0.066 0.000 0.919 103 L HN 0.314 nan 8.230 nan 0.000 0.443 104 L N 0.136 121.411 121.223 0.086 0.000 2.095 104 L HA 0.029 4.358 4.340 -0.019 0.000 0.204 104 L C 2.568 179.497 176.870 0.098 0.000 1.080 104 L CA 1.769 56.659 54.840 0.082 0.000 0.759 104 L CB -0.494 41.609 42.059 0.074 0.000 0.914 104 L HN 0.075 nan 8.230 nan 0.000 0.439 105 A N -0.902 121.997 122.820 0.133 0.000 1.968 105 A HA -0.175 4.133 4.320 -0.019 0.000 0.217 105 A C 2.191 179.875 177.584 0.166 0.000 1.169 105 A CA 1.238 53.374 52.037 0.164 0.000 0.638 105 A CB -0.640 18.535 19.000 0.293 0.000 0.812 105 A HN 0.596 nan 8.150 nan 0.000 0.446 106 E N -0.209 120.096 120.200 0.175 0.000 2.095 106 E HA -0.354 3.984 4.350 -0.019 0.000 0.212 106 E C 2.246 178.915 176.600 0.116 0.000 1.044 106 E CA 2.044 58.542 56.400 0.162 0.000 0.857 106 E CB -0.123 29.652 29.700 0.125 0.000 0.764 106 E HN 0.430 nan 8.360 nan 0.000 0.462 107 R N 0.048 120.598 120.500 0.083 0.000 2.066 107 R HA -0.047 4.282 4.340 -0.019 0.000 0.232 107 R C 2.303 178.619 176.300 0.027 0.000 1.131 107 R CA 2.328 58.461 56.100 0.055 0.000 0.955 107 R CB -1.029 29.298 30.300 0.044 0.000 0.851 107 R HN 0.188 nan 8.270 nan 0.000 0.432 108 T N 0.548 115.120 114.554 0.031 0.000 2.746 108 T HA -0.098 4.240 4.350 -0.019 0.000 0.267 108 T C 1.760 176.450 174.700 -0.017 0.000 1.039 108 T CA 1.605 63.711 62.100 0.011 0.000 1.142 108 T CB -0.523 68.390 68.868 0.075 0.000 0.866 108 T HN 0.422 nan 8.240 nan 0.000 0.444 109 A N 1.205 124.013 122.820 -0.020 0.000 1.902 109 A HA 0.035 4.343 4.320 -0.019 0.000 0.217 109 A C 2.274 179.826 177.584 -0.054 0.000 1.181 109 A CA 1.154 53.132 52.037 -0.098 0.000 0.623 109 A CB -0.762 18.122 19.000 -0.194 0.000 0.818 109 A HN 0.491 nan 8.150 nan 0.000 0.443 110 L N -0.423 120.802 121.223 0.004 0.000 2.217 110 L HA -0.122 4.207 4.340 -0.019 0.000 0.211 110 L C 1.967 178.818 176.870 -0.032 0.000 1.107 110 L CA 0.788 55.631 54.840 0.005 0.000 0.783 110 L CB -0.626 41.490 42.059 0.095 0.000 0.919 110 L HN 0.328 nan 8.230 nan 0.000 0.442 111 N N 0.391 119.059 118.700 -0.054 0.000 2.309 111 N HA -0.069 4.660 4.740 -0.019 0.000 0.182 111 N C 1.859 177.277 175.510 -0.154 0.000 1.018 111 N CA 1.135 54.127 53.050 -0.096 0.000 0.876 111 N CB 0.026 38.432 38.487 -0.135 0.000 0.972 111 N HN 0.353 nan 8.380 nan 0.000 0.434 112 I N 0.387 120.858 120.570 -0.165 0.000 2.235 112 I HA -0.147 4.011 4.170 -0.019 0.000 0.241 112 I C 1.976 177.998 176.117 -0.159 0.000 1.085 112 I CA 0.586 61.776 61.300 -0.184 0.000 1.378 112 I CB -0.120 37.824 38.000 -0.094 0.000 1.076 112 I HN 0.011 nan 8.210 nan 0.000 0.415 113 L N 0.504 121.606 121.223 -0.203 0.000 2.017 113 L HA -0.223 4.105 4.340 -0.019 0.000 0.208 113 L C 2.888 179.617 176.870 -0.235 0.000 1.073 113 L CA 1.870 56.486 54.840 -0.372 0.000 0.745 113 L CB -0.801 40.747 42.059 -0.851 0.000 0.894 113 L HN 0.366 nan 8.230 nan 0.000 0.432 114 S N 0.027 115.684 115.700 -0.071 0.000 2.370 114 S HA -0.242 4.216 4.470 -0.019 0.000 0.226 114 S C 2.087 176.741 174.600 0.090 0.000 1.033 114 S CA 1.198 59.519 58.200 0.202 0.000 1.011 114 S CB -0.431 62.884 63.200 0.192 0.000 0.852 114 S HN 0.373 nan 8.310 nan 0.000 0.457 115 R N 0.467 120.963 120.500 -0.008 0.000 2.093 115 R HA 0.136 4.465 4.340 -0.019 0.000 0.224 115 R C 2.832 179.114 176.300 -0.030 0.000 1.101 115 R CA 1.096 57.177 56.100 -0.033 0.000 0.979 115 R CB -0.532 29.713 30.300 -0.092 0.000 0.877 115 R HN 0.528 nan 8.270 nan 0.000 0.441 116 S N 0.061 115.731 115.700 -0.050 0.000 2.387 116 S HA -0.074 4.385 4.470 -0.019 0.000 0.226 116 S C 1.868 176.483 174.600 0.025 0.000 1.026 116 S CA 1.347 59.529 58.200 -0.029 0.000 0.972 116 S CB 0.005 63.180 63.200 -0.042 0.000 0.814 116 S HN 0.210 nan 8.310 nan 0.000 0.477 117 S N 0.641 116.374 115.700 0.055 0.000 2.383 117 S HA 0.026 4.484 4.470 -0.019 0.000 0.227 117 S C 2.017 176.658 174.600 0.070 0.000 1.026 117 S CA 1.036 59.295 58.200 0.098 0.000 0.981 117 S CB -0.937 62.412 63.200 0.249 0.000 0.818 117 S HN 0.695 nan 8.310 nan 0.000 0.472 118 G N 1.766 110.607 108.800 0.067 0.000 2.421 118 G HA2 -0.166 3.782 3.960 -0.019 0.000 0.216 118 G HA3 -0.166 3.782 3.960 -0.019 0.000 0.216 118 G C 1.276 176.202 174.900 0.044 0.000 1.171 118 G CA 0.817 45.944 45.100 0.046 0.000 0.775 118 G HN 0.397 nan 8.290 nan 0.000 0.543 119 I N 2.027 122.621 120.570 0.040 0.000 2.179 119 I HA -0.082 4.077 4.170 -0.019 0.000 0.242 119 I C 3.206 179.358 176.117 0.059 0.000 1.088 119 I CA 1.039 62.370 61.300 0.051 0.000 1.357 119 I CB -0.741 37.287 38.000 0.047 0.000 1.051 119 I HN 0.226 nan 8.210 nan 0.000 0.409 120 A N -0.430 122.419 122.820 0.048 0.000 1.865 120 A HA -0.256 4.053 4.320 -0.019 0.000 0.217 120 A C 2.437 180.084 177.584 0.105 0.000 1.191 120 A CA 2.688 54.757 52.037 0.052 0.000 0.623 120 A CB -1.397 17.621 19.000 0.031 0.000 0.826 120 A HN 0.423 nan 8.150 nan 0.000 0.444 121 T N 0.275 114.884 114.554 0.092 0.000 2.699 121 T HA -0.092 4.247 4.350 -0.019 0.000 0.268 121 T C 2.156 176.959 174.700 0.173 0.000 1.036 121 T CA 1.843 64.024 62.100 0.134 0.000 1.147 121 T CB -0.457 68.447 68.868 0.060 0.000 0.862 121 T HN 0.626 nan 8.240 nan 0.000 0.446 122 A N 1.038 123.926 122.820 0.113 0.000 1.897 122 A HA -0.026 4.282 4.320 -0.019 0.000 0.215 122 A C 2.620 180.265 177.584 0.102 0.000 1.181 122 A CA 1.716 53.810 52.037 0.095 0.000 0.620 122 A CB -0.763 18.270 19.000 0.055 0.000 0.821 122 A HN 0.430 nan 8.150 nan 0.000 0.443 123 S N -0.904 114.860 115.700 0.106 0.000 2.359 123 S HA -0.205 4.253 4.470 -0.019 0.000 0.224 123 S C 2.008 176.673 174.600 0.108 0.000 1.035 123 S CA 1.322 59.580 58.200 0.096 0.000 1.018 123 S CB -0.606 62.643 63.200 0.081 0.000 0.876 123 S HN 0.795 nan 8.310 nan 0.000 0.448 124 H N 2.038 121.146 119.070 0.063 0.000 2.387 124 H HA -0.024 4.520 4.556 -0.020 0.000 0.299 124 H C 2.121 177.480 175.328 0.053 0.000 1.090 124 H CA 1.878 57.967 56.048 0.068 0.000 1.332 124 H CB -0.179 29.651 29.762 0.113 0.000 1.386 124 H HN 0.440 nan 8.280 nan 0.000 0.516 125 K N 0.324 120.837 120.400 0.187 0.000 2.148 125 K HA -0.054 4.254 4.320 -0.019 0.000 0.204 125 K C 2.084 178.676 176.600 -0.013 0.000 1.050 125 K CA 1.253 57.606 56.287 0.110 0.000 0.942 125 K CB 0.002 32.593 32.500 0.151 0.000 0.724 125 K HN 0.194 nan 8.250 nan 0.000 0.446 126 I N 0.847 121.414 120.570 -0.004 0.000 2.406 126 I HA -0.135 4.024 4.170 -0.019 0.000 0.249 126 I C 2.362 178.453 176.117 -0.043 0.000 1.122 126 I CA 0.635 61.924 61.300 -0.019 0.000 1.431 126 I CB -0.537 37.466 38.000 0.006 0.000 1.087 126 I HN 0.266 nan 8.210 nan 0.000 0.424 127 I N 1.234 121.769 120.570 -0.059 0.000 2.286 127 I HA -0.224 3.934 4.170 -0.019 0.000 0.245 127 I C 2.742 178.800 176.117 -0.097 0.000 1.104 127 I CA 1.601 62.872 61.300 -0.048 0.000 1.397 127 I CB -0.205 37.774 38.000 -0.035 0.000 1.072 127 I HN 0.199 nan 8.210 nan 0.000 0.417 128 S N 0.258 115.826 115.700 -0.220 0.000 2.383 128 S HA -0.196 4.262 4.470 -0.019 0.000 0.227 128 S C 2.129 176.657 174.600 -0.121 0.000 1.026 128 S CA 1.393 59.455 58.200 -0.230 0.000 0.981 128 S CB -1.171 61.760 63.200 -0.449 0.000 0.818 128 S HN 0.512 nan 8.310 nan 0.000 0.472 129 L N 1.613 122.775 121.223 -0.102 0.000 1.976 129 L HA 0.148 4.477 4.340 -0.019 0.000 0.209 129 L C 1.927 178.765 176.870 -0.054 0.000 1.071 129 L CA 1.515 56.316 54.840 -0.065 0.000 0.746 129 L CB -0.616 41.409 42.059 -0.056 0.000 0.890 129 L HN 0.447 nan 8.230 nan 0.000 0.432 130 A N -1.065 121.724 122.820 -0.051 0.000 3.118 130 A HA 0.259 4.567 4.320 -0.019 0.000 0.256 130 A C 1.011 178.624 177.584 0.049 0.000 1.667 130 A CA 0.012 52.026 52.037 -0.038 0.000 1.338 130 A CB -0.308 18.639 19.000 -0.090 0.000 1.127 130 A HN 0.502 nan 8.150 nan 0.000 0.634 131 R N -0.585 119.929 120.500 0.025 0.000 4.528 131 R HA 0.009 4.337 4.340 -0.019 0.000 0.121 131 R C 2.182 178.494 176.300 0.020 0.000 0.727 131 R CA 1.078 57.198 56.100 0.033 0.000 0.977 131 R CB -0.508 29.782 30.300 -0.016 0.000 1.506 131 R HN 0.521 nan 8.270 nan 0.000 0.428 132 S N -0.051 115.642 115.700 -0.011 0.000 2.461 132 S HA -0.231 4.227 4.470 -0.019 0.000 0.249 132 S C 1.663 176.261 174.600 -0.004 0.000 1.012 132 S CA 1.903 60.095 58.200 -0.014 0.000 0.982 132 S CB -0.995 62.190 63.200 -0.026 0.000 0.764 132 S HN 0.616 nan 8.310 nan 0.000 0.506 133 T N -2.902 111.655 114.554 0.005 0.000 3.113 133 T HA 0.434 4.772 4.350 -0.019 0.000 0.256 133 T C 1.613 176.335 174.700 0.035 0.000 1.131 133 T CA 0.870 62.975 62.100 0.009 0.000 1.074 133 T CB -0.531 68.332 68.868 -0.008 0.000 0.944 133 T HN 1.404 nan 8.240 nan 0.000 0.516 134 G N 0.294 109.121 108.800 0.046 0.000 2.157 134 G HA2 -0.272 3.677 3.960 -0.019 0.000 0.239 134 G HA3 -0.272 3.677 3.960 -0.019 0.000 0.239 134 G C -0.160 174.789 174.900 0.082 0.000 0.982 134 G CA -0.009 45.118 45.100 0.044 0.000 0.650 134 G HN 0.737 nan 8.290 nan 0.000 0.527 135 Y N 1.831 122.115 120.300 -0.027 0.000 2.620 135 Y HA 0.439 4.977 4.550 -0.020 0.000 0.330 135 Y C 1.429 177.326 175.900 -0.004 0.000 1.186 135 Y CA 0.563 58.654 58.100 -0.016 0.000 1.467 135 Y CB 0.646 39.083 38.460 -0.038 0.000 1.262 135 Y HN 0.136 nan 8.280 nan 0.000 0.550 136 K N 4.029 124.104 120.400 -0.541 0.000 2.353 136 K HA 0.209 4.517 4.320 -0.019 0.000 0.195 136 K C 1.114 177.335 176.600 -0.631 0.000 1.031 136 K CA 0.328 56.351 56.287 -0.440 0.000 1.079 136 K CB 0.477 32.832 32.500 -0.241 0.000 0.857 136 K HN 0.860 nan 8.250 nan 0.000 0.535 137 G N 0.679 108.650 108.800 -1.383 0.000 2.486 137 G HA2 0.045 3.994 3.960 -0.019 0.000 0.272 137 G HA3 0.045 3.994 3.960 -0.019 0.000 0.272 137 G C -0.394 174.337 174.900 -0.282 0.000 1.426 137 G CA -0.088 44.536 45.100 -0.792 0.000 1.058 137 G HN 0.056 nan 8.290 nan 0.000 0.531 138 T N -1.194 113.420 114.554 0.101 0.000 2.916 138 T HA 0.594 4.932 4.350 -0.019 0.000 0.292 138 T C -0.604 174.274 174.700 0.296 0.000 1.055 138 T CA -0.643 61.554 62.100 0.163 0.000 1.009 138 T CB 0.966 69.873 68.868 0.066 0.000 1.118 138 T HN 0.276 nan 8.240 nan 0.000 0.497 139 I N 3.055 123.753 120.570 0.214 0.000 2.377 139 I HA 0.678 4.836 4.170 -0.019 0.000 0.293 139 I C 0.208 176.415 176.117 0.150 0.000 0.987 139 I CA -0.849 60.571 61.300 0.200 0.000 1.185 139 I CB 1.591 39.676 38.000 0.142 0.000 1.341 139 I HN 0.752 nan 8.210 nan 0.000 0.455 140 A N 4.255 127.177 122.820 0.169 0.000 2.430 140 A HA 0.897 5.205 4.320 -0.019 0.000 0.300 140 A C 0.025 177.727 177.584 0.198 0.000 1.124 140 A CA -0.421 51.718 52.037 0.170 0.000 0.766 140 A CB 1.357 20.468 19.000 0.185 0.000 1.328 140 A HN 0.758 nan 8.150 nan 0.000 0.424 141 G N -0.762 108.151 108.800 0.189 0.000 2.531 141 G HA2 0.599 4.547 3.960 -0.019 0.000 0.253 141 G HA3 0.599 4.547 3.960 -0.019 0.000 0.253 141 G C 0.213 175.198 174.900 0.141 0.000 1.439 141 G CA 0.473 45.696 45.100 0.205 0.000 1.056 141 G HN 1.540 nan 8.290 nan 0.000 0.555 142 T N -4.187 110.413 114.554 0.077 0.000 2.618 142 T HA 0.485 4.823 4.350 -0.019 0.000 0.286 142 T C 0.456 175.069 174.700 -0.145 0.000 1.027 142 T CA -0.790 61.289 62.100 -0.035 0.000 1.063 142 T CB 1.920 70.855 68.868 0.112 0.000 1.440 142 T HN 0.267 nan 8.240 nan 0.000 0.505 143 R N -0.163 120.272 120.500 -0.109 0.000 2.432 143 R HA 0.245 4.573 4.340 -0.019 0.000 0.260 143 R C 0.238 176.508 176.300 -0.050 0.000 0.935 143 R CA -0.112 55.915 56.100 -0.122 0.000 1.080 143 R CB 0.179 30.411 30.300 -0.113 0.000 1.155 143 R HN 0.465 nan 8.270 nan 0.000 0.531 144 K N 1.696 122.130 120.400 0.057 0.000 3.216 144 K HA 0.034 4.342 4.320 -0.019 0.000 0.277 144 K C 0.157 176.838 176.600 0.135 0.000 1.246 144 K CA 0.018 56.360 56.287 0.092 0.000 1.227 144 K CB 0.294 32.852 32.500 0.097 0.000 1.487 144 K HN 0.120 nan 8.250 nan 0.000 0.341 145 T N -2.487 112.079 114.554 0.019 0.000 2.824 145 T HA 0.160 4.498 4.350 -0.019 0.000 0.277 145 T C 0.604 175.305 174.700 0.001 0.000 0.975 145 T CA -0.778 61.319 62.100 -0.004 0.000 0.966 145 T CB 1.130 69.922 68.868 -0.128 0.000 1.054 145 T HN -0.023 nan 8.240 nan 0.000 0.533 146 T N 3.392 117.943 114.554 -0.006 0.000 2.851 146 T HA 0.320 4.658 4.350 -0.019 0.000 0.298 146 T C -2.363 172.330 174.700 -0.012 0.000 0.977 146 T CA -0.595 61.498 62.100 -0.013 0.000 1.126 146 T CB 0.237 69.087 68.868 -0.031 0.000 0.916 146 T HN 0.461 nan 8.240 nan 0.000 0.529 147 P HA 0.188 nan 4.420 nan 0.000 0.260 147 P C 1.055 178.374 177.300 0.032 0.000 1.185 147 P CA 0.840 63.946 63.100 0.010 0.000 0.763 147 P CB 0.174 31.880 31.700 0.010 0.000 0.776 148 G N 2.820 111.652 108.800 0.053 0.000 2.199 148 G HA2 -0.281 3.667 3.960 -0.019 0.000 0.254 148 G HA3 -0.281 3.667 3.960 -0.019 0.000 0.254 148 G C 0.331 175.318 174.900 0.144 0.000 0.982 148 G CA 0.018 45.181 45.100 0.105 0.000 0.632 148 G HN 0.542 nan 8.290 nan 0.000 0.529 149 L N 0.523 121.792 121.223 0.077 0.000 3.110 149 L HA 0.539 4.868 4.340 -0.019 0.000 0.266 149 L C 1.976 178.853 176.870 0.013 0.000 1.257 149 L CA 0.638 55.516 54.840 0.063 0.000 1.038 149 L CB 0.102 42.142 42.059 -0.032 0.000 1.395 149 L HN 0.302 nan 8.230 nan 0.000 0.566 150 R N -0.459 120.048 120.500 0.012 0.000 2.081 150 R HA -0.153 4.176 4.340 -0.019 0.000 0.235 150 R C 2.257 178.562 176.300 0.008 0.000 1.131 150 R CA 1.633 57.691 56.100 -0.070 0.000 0.960 150 R CB -0.034 30.164 30.300 -0.169 0.000 0.856 150 R HN 0.361 nan 8.270 nan 0.000 0.436 151 R N 0.359 120.966 120.500 0.178 0.000 2.080 151 R HA -0.177 4.151 4.340 -0.019 0.000 0.236 151 R C 2.303 178.703 176.300 0.167 0.000 1.137 151 R CA 1.810 58.086 56.100 0.293 0.000 0.943 151 R CB -0.471 30.008 30.300 0.299 0.000 0.846 151 R HN 0.297 nan 8.270 nan 0.000 0.431 152 L N 1.557 122.763 121.223 -0.029 0.000 2.042 152 L HA -0.152 4.176 4.340 -0.019 0.000 0.210 152 L C 1.655 178.461 176.870 -0.107 0.000 1.076 152 L CA 1.913 56.551 54.840 -0.337 0.000 0.749 152 L CB -0.404 41.314 42.059 -0.568 0.000 0.893 152 L HN 0.258 nan 8.230 nan 0.000 0.432 153 E N -0.900 119.259 120.200 -0.069 0.000 2.152 153 E HA -0.151 4.188 4.350 -0.019 0.000 0.192 153 E C 1.993 178.572 176.600 -0.035 0.000 0.983 153 E CA 0.610 56.978 56.400 -0.052 0.000 0.818 153 E CB -0.034 29.621 29.700 -0.074 0.000 0.758 153 E HN 0.403 nan 8.360 nan 0.000 0.467 154 K N 0.651 121.040 120.400 -0.018 0.000 2.057 154 K HA -0.146 4.162 4.320 -0.019 0.000 0.206 154 K C 2.053 178.694 176.600 0.069 0.000 1.050 154 K CA 0.938 57.227 56.287 0.002 0.000 0.935 154 K CB -0.581 31.968 32.500 0.081 0.000 0.715 154 K HN 0.218 nan 8.250 nan 0.000 0.439 155 Y N 2.153 122.462 120.300 0.016 0.000 2.207 155 Y HA -0.241 4.299 4.550 -0.016 0.000 0.287 155 Y C 2.204 178.060 175.900 -0.074 0.000 1.156 155 Y CA 1.741 59.843 58.100 0.003 0.000 1.182 155 Y CB -0.056 38.471 38.460 0.112 0.000 0.979 155 Y HN -0.015 nan 8.280 nan 0.000 0.521 156 S N 0.094 115.839 115.700 0.075 0.000 2.406 156 S HA -0.154 4.304 4.470 -0.019 0.000 0.228 156 S C 1.910 176.454 174.600 -0.094 0.000 1.020 156 S CA 1.378 59.567 58.200 -0.017 0.000 0.965 156 S CB -0.280 62.941 63.200 0.034 0.000 0.798 156 S HN 0.497 nan 8.310 nan 0.000 0.488 157 M N 0.911 120.469 119.600 -0.070 0.000 2.086 157 M HA -0.070 4.398 4.480 -0.019 0.000 0.261 157 M C 1.951 178.179 176.300 -0.120 0.000 1.067 157 M CA 1.419 56.689 55.300 -0.050 0.000 1.116 157 M CB -0.597 31.986 32.600 -0.029 0.000 1.348 157 M HN 0.262 nan 8.290 nan 0.000 0.407 158 L N -0.601 120.487 121.223 -0.224 0.000 2.012 158 L HA -0.211 4.118 4.340 -0.019 0.000 0.210 158 L C 2.407 178.930 176.870 -0.578 0.000 1.073 158 L CA 1.035 55.668 54.840 -0.346 0.000 0.748 158 L CB -0.714 41.085 42.059 -0.432 0.000 0.891 158 L HN 0.139 nan 8.230 nan 0.000 0.431 159 V N 0.112 119.554 119.914 -0.786 0.000 2.490 159 V HA -0.211 3.897 4.120 -0.019 0.000 0.250 159 V C 2.506 178.465 176.094 -0.224 0.000 1.061 159 V CA 1.869 63.724 62.300 -0.742 0.000 1.064 159 V CB -1.205 30.301 31.823 -0.528 0.000 0.670 159 V HN 0.600 nan 8.190 nan 0.000 0.461 160 G N -0.726 108.001 108.800 -0.121 0.000 2.509 160 G HA2 0.227 4.175 3.960 -0.019 0.000 0.218 160 G HA3 0.227 4.175 3.960 -0.019 0.000 0.218 160 G C 1.254 176.208 174.900 0.090 0.000 1.124 160 G CA 0.868 45.998 45.100 0.049 0.000 0.776 160 G HN 1.054 nan 8.290 nan 0.000 0.547 161 G N -2.199 106.611 108.800 0.018 0.000 2.148 161 G HA2 -0.229 3.719 3.960 -0.019 0.000 0.203 161 G HA3 -0.229 3.719 3.960 -0.019 0.000 0.203 161 G C 0.207 175.124 174.900 0.029 0.000 0.993 161 G CA -0.009 45.120 45.100 0.049 0.000 0.661 161 G HN 0.547 nan 8.290 nan 0.000 0.518 162 C N 0.350 119.660 119.300 0.016 0.000 2.345 162 C HA 0.723 5.172 4.460 -0.019 0.000 0.370 162 C C 0.490 175.496 174.990 0.026 0.000 1.209 162 C CA -0.805 58.233 59.018 0.034 0.000 2.133 162 C CB 1.644 29.415 27.740 0.051 0.000 2.293 162 C HN 0.533 nan 8.230 nan 0.000 0.544 163 D N 0.471 120.899 120.400 0.047 0.000 2.255 163 D HA 0.134 4.762 4.640 -0.019 0.000 0.249 163 D C 1.068 177.402 176.300 0.056 0.000 1.078 163 D CA 0.154 54.179 54.000 0.041 0.000 0.896 163 D CB 1.579 42.400 40.800 0.036 0.000 1.194 163 D HN 0.758 nan 8.370 nan 0.000 0.429 164 T N 0.636 115.221 114.554 0.052 0.000 3.035 164 T HA -0.042 4.296 4.350 -0.019 0.000 0.268 164 T C 1.049 175.825 174.700 0.127 0.000 1.109 164 T CA 0.817 62.951 62.100 0.057 0.000 1.119 164 T CB -0.341 68.572 68.868 0.074 0.000 0.900 164 T HN 0.772 nan 8.240 nan 0.000 0.503 165 H N 1.278 120.358 119.070 0.017 0.000 2.212 165 H HA -0.235 4.310 4.556 -0.020 0.000 0.236 165 H C 0.389 175.730 175.328 0.021 0.000 1.555 165 H CA 0.392 56.451 56.048 0.019 0.000 1.535 165 H CB 0.089 29.858 29.762 0.012 0.000 1.734 165 H HN 0.635 nan 8.280 nan 0.000 0.834 166 R N 1.746 122.553 120.500 0.513 0.000 2.566 166 R HA -0.137 4.192 4.340 -0.019 0.000 0.273 166 R C 0.268 176.660 176.300 0.154 0.000 0.981 166 R CA 0.881 57.148 56.100 0.279 0.000 1.091 166 R CB -0.023 30.446 30.300 0.281 0.000 0.924 166 R HN 0.626 nan 8.270 nan 0.000 0.411 167 Y N 3.240 123.569 120.300 0.048 0.000 2.184 167 Y HA -0.180 4.356 4.550 -0.023 0.000 0.290 167 Y C 0.363 176.267 175.900 0.006 0.000 1.129 167 Y CA 2.345 60.457 58.100 0.020 0.000 1.144 167 Y CB 0.341 38.813 38.460 0.020 0.000 0.995 167 Y HN 0.940 nan 8.280 nan 0.000 0.513 168 D N -3.083 117.403 120.400 0.143 0.000 3.057 168 D HA 0.142 4.771 4.640 -0.019 0.000 0.328 168 D C 0.059 176.390 176.300 0.052 0.000 1.317 168 D CA -0.505 53.533 54.000 0.063 0.000 0.973 168 D CB -0.075 40.813 40.800 0.147 0.000 1.424 168 D HN -0.018 nan 8.370 nan 0.000 0.569 169 L N -0.182 121.064 121.223 0.038 0.000 2.554 169 L HA 0.130 4.459 4.340 -0.019 0.000 0.226 169 L C 1.307 178.194 176.870 0.028 0.000 1.137 169 L CA 0.563 55.417 54.840 0.024 0.000 0.863 169 L CB -0.189 41.882 42.059 0.019 0.000 0.985 169 L HN 0.291 nan 8.230 nan 0.000 0.451 170 S N -1.401 114.326 115.700 0.044 0.000 2.548 170 S HA 0.103 4.561 4.470 -0.019 0.000 0.215 170 S C 1.101 175.716 174.600 0.026 0.000 0.976 170 S CA -0.142 58.077 58.200 0.031 0.000 0.908 170 S CB 0.386 63.606 63.200 0.034 0.000 0.781 170 S HN 0.264 nan 8.310 nan 0.000 0.519 171 S N 1.212 116.941 115.700 0.048 0.000 2.521 171 S HA 0.388 4.846 4.470 -0.019 0.000 0.278 171 S C 0.219 174.837 174.600 0.030 0.000 1.140 171 S CA -0.721 57.506 58.200 0.045 0.000 1.028 171 S CB 0.013 63.270 63.200 0.095 0.000 1.203 171 S HN 0.447 nan 8.310 nan 0.000 0.491 172 M N 2.346 121.969 119.600 0.037 0.000 2.207 172 M HA -0.045 4.423 4.480 -0.019 0.000 0.392 172 M C -1.042 175.265 176.300 0.011 0.000 1.286 172 M CA 0.117 55.432 55.300 0.025 0.000 0.828 172 M CB -0.046 32.584 32.600 0.049 0.000 1.903 172 M HN 0.291 nan 8.290 nan 0.000 0.499 173 V N 7.827 127.731 119.914 -0.016 0.000 2.614 173 V HA 0.134 4.242 4.120 -0.019 0.000 0.291 173 V C 0.384 176.440 176.094 -0.064 0.000 1.049 173 V CA 0.319 62.589 62.300 -0.049 0.000 1.038 173 V CB 0.991 32.774 31.823 -0.066 0.000 0.980 173 V HN 0.859 nan 8.190 nan 0.000 0.481 174 M N 6.116 125.652 119.600 -0.107 0.000 2.022 174 M HA 0.466 4.934 4.480 -0.019 0.000 0.298 174 M C -1.071 175.065 176.300 -0.274 0.000 0.909 174 M CA -0.193 55.037 55.300 -0.118 0.000 0.914 174 M CB 1.389 33.954 32.600 -0.058 0.000 1.486 174 M HN 0.451 nan 8.290 nan 0.000 0.415 175 L N 3.137 124.184 121.223 -0.293 0.000 2.334 175 L HA 0.537 4.866 4.340 -0.019 0.000 0.277 175 L C -0.104 176.636 176.870 -0.217 0.000 1.075 175 L CA -0.546 54.014 54.840 -0.467 0.000 0.804 175 L CB 1.114 42.989 42.059 -0.306 0.000 1.174 175 L HN 0.534 nan 8.230 nan 0.000 0.438 176 K N 0.056 120.422 120.400 -0.056 0.000 2.208 176 K HA 0.228 4.536 4.320 -0.019 0.000 0.241 176 K C 0.419 177.012 176.600 -0.011 0.000 1.087 176 K CA -0.513 55.808 56.287 0.057 0.000 0.883 176 K CB 0.634 33.202 32.500 0.115 0.000 1.360 176 K HN 0.562 nan 8.250 nan 0.000 0.496 177 D N -0.472 119.898 120.400 -0.050 0.000 2.123 177 D HA -0.214 4.415 4.640 -0.019 0.000 0.196 177 D C 0.674 176.338 176.300 -1.060 0.000 0.992 177 D CA 1.832 55.730 54.000 -0.169 0.000 0.833 177 D CB -0.308 40.689 40.800 0.327 0.000 0.954 177 D HN 0.491 nan 8.370 nan 0.000 0.455 178 N N -0.220 117.984 118.700 -0.828 0.000 2.037 178 N HA -0.229 4.499 4.740 -0.019 0.000 0.196 178 N C 1.594 176.393 175.510 -1.186 0.000 1.034 178 N CA 1.687 53.963 53.050 -1.290 0.000 0.861 178 N CB -0.298 37.790 38.487 -0.665 0.000 1.039 178 N HN 0.381 nan 8.380 nan 0.000 0.427 179 H N 0.233 118.944 119.070 -0.598 0.000 2.395 179 H HA 0.040 4.584 4.556 -0.020 0.000 0.299 179 H C 1.911 177.009 175.328 -0.383 0.000 1.070 179 H CA 0.601 56.420 56.048 -0.382 0.000 1.356 179 H CB -0.087 29.539 29.762 -0.226 0.000 1.401 179 H HN 0.141 nan 8.280 nan 0.000 0.524 180 I N 0.983 121.366 120.570 -0.311 0.000 2.052 180 I HA -0.296 3.862 4.170 -0.019 0.000 0.235 180 I C 1.949 177.988 176.117 -0.131 0.000 1.046 180 I CA 1.352 62.527 61.300 -0.209 0.000 1.308 180 I CB -1.352 36.556 38.000 -0.154 0.000 1.031 180 I HN 0.579 nan 8.210 nan 0.000 0.395 181 W N 1.051 122.365 121.300 0.024 0.000 3.077 181 W HA 0.332 4.981 4.660 -0.019 0.000 0.245 181 W C 1.968 178.490 176.519 0.005 0.000 1.316 181 W CA 0.508 57.859 57.345 0.010 0.000 1.537 181 W CB -1.261 28.201 29.460 0.003 0.000 1.131 181 W HN 0.112 nan 8.180 nan 0.000 0.695 182 A N 1.622 124.432 122.820 -0.016 0.000 2.067 182 A HA -0.083 4.225 4.320 -0.019 0.000 0.217 182 A C 2.072 179.677 177.584 0.036 0.000 1.156 182 A CA 1.993 54.036 52.037 0.009 0.000 0.683 182 A CB -0.794 18.117 19.000 -0.148 0.000 0.808 182 A HN 0.287 nan 8.150 nan 0.000 0.455 183 T N -6.360 108.209 114.554 0.025 0.000 2.971 183 T HA 0.468 4.807 4.350 -0.019 0.000 0.252 183 T C 1.320 176.050 174.700 0.049 0.000 1.022 183 T CA 1.127 63.245 62.100 0.030 0.000 0.980 183 T CB 0.749 69.624 68.868 0.012 0.000 1.044 183 T HN 1.449 nan 8.240 nan 0.000 0.501 184 G N 1.130 109.977 108.800 0.078 0.000 2.428 184 G HA2 0.030 3.978 3.960 -0.019 0.000 0.199 184 G HA3 0.030 3.978 3.960 -0.019 0.000 0.199 184 G C 0.178 175.128 174.900 0.084 0.000 1.005 184 G CA 0.205 45.356 45.100 0.085 0.000 0.671 184 G HN 1.667 nan 8.290 nan 0.000 0.485 185 S N -1.175 114.562 115.700 0.061 0.000 2.597 185 S HA 0.584 5.042 4.470 -0.019 0.000 0.274 185 S C 0.831 175.445 174.600 0.022 0.000 1.132 185 S CA -0.060 58.170 58.200 0.051 0.000 0.835 185 S CB 0.577 63.799 63.200 0.038 0.000 1.092 185 S HN 0.548 nan 8.310 nan 0.000 0.457 186 I N 1.224 121.804 120.570 0.016 0.000 2.185 186 I HA -0.249 3.910 4.170 -0.019 0.000 0.246 186 I C 2.627 178.735 176.117 -0.014 0.000 1.088 186 I CA 2.070 63.365 61.300 -0.008 0.000 1.347 186 I CB -0.824 37.169 38.000 -0.011 0.000 1.041 186 I HN 0.839 nan 8.210 nan 0.000 0.415 187 T N 0.771 115.322 114.554 -0.006 0.000 2.684 187 T HA -0.163 4.176 4.350 -0.019 0.000 0.267 187 T C 1.695 176.392 174.700 -0.006 0.000 1.036 187 T CA 1.635 63.730 62.100 -0.008 0.000 1.148 187 T CB -0.335 68.531 68.868 -0.003 0.000 0.863 187 T HN 0.361 nan 8.240 nan 0.000 0.436 188 N N 1.494 120.195 118.700 0.001 0.000 2.106 188 N HA -0.013 4.715 4.740 -0.019 0.000 0.188 188 N C 2.262 177.769 175.510 -0.004 0.000 1.029 188 N CA 1.340 54.391 53.050 0.003 0.000 0.848 188 N CB -0.670 37.825 38.487 0.012 0.000 1.007 188 N HN 0.413 nan 8.380 nan 0.000 0.423 189 A N 1.247 124.061 122.820 -0.010 0.000 1.883 189 A HA -0.118 4.190 4.320 -0.019 0.000 0.217 189 A C 2.573 180.139 177.584 -0.029 0.000 1.186 189 A CA 1.664 53.689 52.037 -0.020 0.000 0.624 189 A CB -0.929 18.051 19.000 -0.033 0.000 0.822 189 A HN 0.121 nan 8.150 nan 0.000 0.444 190 V N -0.015 119.880 119.914 -0.032 0.000 2.427 190 V HA -0.251 3.858 4.120 -0.019 0.000 0.248 190 V C 2.430 178.512 176.094 -0.020 0.000 1.051 190 V CA 2.294 64.574 62.300 -0.033 0.000 1.048 190 V CB -0.651 31.154 31.823 -0.032 0.000 0.666 190 V HN 0.534 nan 8.190 nan 0.000 0.456 191 K N 0.062 120.455 120.400 -0.012 0.000 2.097 191 K HA -0.117 4.192 4.320 -0.019 0.000 0.205 191 K C 2.010 178.609 176.600 -0.002 0.000 1.050 191 K CA 1.331 57.615 56.287 -0.005 0.000 0.938 191 K CB -0.219 32.281 32.500 -0.002 0.000 0.718 191 K HN 0.430 nan 8.250 nan 0.000 0.442 192 N N 0.836 119.534 118.700 -0.004 0.000 2.270 192 N HA -0.079 4.649 4.740 -0.019 0.000 0.181 192 N C 1.667 177.174 175.510 -0.005 0.000 1.016 192 N CA 1.052 54.102 53.050 -0.001 0.000 0.870 192 N CB -0.139 38.349 38.487 0.002 0.000 0.979 192 N HN 0.145 nan 8.380 nan 0.000 0.431 193 A N 1.373 124.184 122.820 -0.015 0.000 1.873 193 A HA -0.122 4.187 4.320 -0.019 0.000 0.215 193 A C 2.294 179.869 177.584 -0.015 0.000 1.186 193 A CA 1.477 53.500 52.037 -0.024 0.000 0.616 193 A CB -0.457 18.515 19.000 -0.046 0.000 0.823 193 A HN 0.148 nan 8.150 nan 0.000 0.442 194 R N 0.326 120.820 120.500 -0.009 0.000 2.105 194 R HA -0.043 4.286 4.340 -0.019 0.000 0.239 194 R C 2.030 178.336 176.300 0.010 0.000 1.135 194 R CA 1.826 57.928 56.100 0.003 0.000 0.967 194 R CB -0.896 29.410 30.300 0.009 0.000 0.861 194 R HN 0.401 nan 8.270 nan 0.000 0.442 195 A N -0.322 122.503 122.820 0.008 0.000 2.076 195 A HA -0.103 4.206 4.320 -0.019 0.000 0.220 195 A C 1.991 179.581 177.584 0.011 0.000 1.160 195 A CA 1.854 53.898 52.037 0.012 0.000 0.653 195 A CB -0.415 18.590 19.000 0.009 0.000 0.801 195 A HN 0.311 nan 8.150 nan 0.000 0.455 196 V N -3.812 116.104 119.914 0.003 0.000 3.455 196 V HA -0.034 4.075 4.120 -0.019 0.000 0.250 196 V C 2.261 178.347 176.094 -0.012 0.000 1.230 196 V CA 0.663 62.962 62.300 -0.001 0.000 1.105 196 V CB -0.904 30.918 31.823 -0.002 0.000 0.850 196 V HN 0.764 nan 8.190 nan 0.000 0.461 197 C N 0.876 120.164 119.300 -0.019 0.000 2.512 197 C HA 0.660 5.108 4.460 -0.019 0.000 0.276 197 C C 1.744 176.698 174.990 -0.060 0.000 1.368 197 C CA 0.161 59.155 59.018 -0.040 0.000 1.755 197 C CB -1.052 26.664 27.740 -0.041 0.000 2.008 197 C HN 1.412 nan 8.230 nan 0.000 0.511 198 G N 1.155 109.943 108.800 -0.020 0.000 2.642 198 G HA2 -0.251 3.697 3.960 -0.019 0.000 0.231 198 G HA3 -0.251 3.697 3.960 -0.019 0.000 0.231 198 G C -0.011 174.893 174.900 0.007 0.000 1.338 198 G CA 0.495 45.602 45.100 0.011 0.000 0.883 198 G HN 1.224 nan 8.290 nan 0.000 0.570 199 F N -0.714 119.236 119.950 -0.000 0.000 2.367 199 F HA 0.490 5.006 4.527 -0.018 0.000 0.298 199 F C 2.556 178.358 175.800 0.003 0.000 1.094 199 F CA 1.577 59.577 58.000 0.001 0.000 1.409 199 F CB -0.856 38.144 39.000 0.001 0.000 1.064 199 F HN 0.881 nan 8.300 nan 0.000 0.528 200 A N 0.664 122.833 122.820 -1.085 0.000 2.070 200 A HA 0.125 4.434 4.320 -0.019 0.000 0.220 200 A C 1.017 178.436 177.584 -0.275 0.000 1.159 200 A CA 1.196 52.799 52.037 -0.723 0.000 0.656 200 A CB -0.911 17.628 19.000 -0.769 0.000 0.800 200 A HN 0.351 nan 8.150 nan 0.000 0.453 201 V N 0.053 119.850 119.914 -0.194 0.000 2.604 201 V HA 0.445 4.553 4.120 -0.019 0.000 0.305 201 V C -0.569 175.499 176.094 -0.044 0.000 1.043 201 V CA -1.207 61.037 62.300 -0.094 0.000 0.888 201 V CB 1.641 33.414 31.823 -0.082 0.000 0.995 201 V HN 0.391 nan 8.190 nan 0.000 0.429 202 K N 4.983 125.371 120.400 -0.020 0.000 2.258 202 K HA 0.483 4.792 4.320 -0.019 0.000 0.264 202 K C -1.133 175.464 176.600 -0.005 0.000 1.007 202 K CA -0.307 55.980 56.287 -0.001 0.000 0.941 202 K CB 1.026 33.531 32.500 0.007 0.000 0.966 202 K HN 0.536 nan 8.250 nan 0.000 0.480 203 I N 1.501 122.070 120.570 -0.002 0.000 2.406 203 I HA 0.157 4.316 4.170 -0.019 0.000 0.290 203 I C -0.265 175.846 176.117 -0.010 0.000 0.999 203 I CA -0.320 60.970 61.300 -0.017 0.000 1.124 203 I CB 1.741 39.727 38.000 -0.024 0.000 1.289 203 I HN 0.576 nan 8.210 nan 0.000 0.441 204 E N 5.701 125.890 120.200 -0.019 0.000 2.187 204 E HA 0.739 5.077 4.350 -0.019 0.000 0.268 204 E C -1.819 174.758 176.600 -0.038 0.000 0.896 204 E CA -0.634 55.761 56.400 -0.007 0.000 0.766 204 E CB 1.738 31.455 29.700 0.028 0.000 1.142 204 E HN 0.373 nan 8.360 nan 0.000 0.408 205 V N 4.157 124.050 119.914 -0.035 0.000 2.487 205 V HA 0.237 4.345 4.120 -0.019 0.000 0.298 205 V C -0.338 175.738 176.094 -0.031 0.000 1.028 205 V CA -0.837 61.433 62.300 -0.051 0.000 0.860 205 V CB 1.503 33.292 31.823 -0.056 0.000 0.991 205 V HN 0.796 nan 8.190 nan 0.000 0.427 206 E N 3.910 124.094 120.200 -0.027 0.000 2.194 206 E HA 0.366 4.704 4.350 -0.019 0.000 0.284 206 E C -0.824 175.775 176.600 -0.001 0.000 1.035 206 E CA -0.308 56.088 56.400 -0.007 0.000 0.836 206 E CB 0.935 30.636 29.700 0.002 0.000 1.070 206 E HN 0.748 nan 8.360 nan 0.000 0.401 207 C N 3.483 122.782 119.300 -0.001 0.000 2.656 207 C HA 0.512 4.960 4.460 -0.019 0.000 0.404 207 C C 0.951 175.949 174.990 0.015 0.000 1.423 207 C CA -0.607 58.414 59.018 0.004 0.000 1.784 207 C CB 0.615 28.347 27.740 -0.014 0.000 2.093 207 C HN 0.920 nan 8.230 nan 0.000 0.492 208 L N 0.688 121.922 121.223 0.018 0.000 3.689 208 L HA 0.202 4.530 4.340 -0.019 0.000 0.344 208 L C 0.396 177.276 176.870 0.017 0.000 1.221 208 L CA 0.319 55.172 54.840 0.022 0.000 1.171 208 L CB -0.158 41.920 42.059 0.033 0.000 1.540 208 L HN 0.840 nan 8.230 nan 0.000 0.631 209 S N -2.254 113.452 115.700 0.011 0.000 2.720 209 S HA 0.432 4.890 4.470 -0.019 0.000 0.287 209 S C 0.336 174.936 174.600 -0.001 0.000 1.168 209 S CA -0.505 57.700 58.200 0.008 0.000 0.832 209 S CB 2.522 65.729 63.200 0.012 0.000 1.166 209 S HN -0.005 nan 8.310 nan 0.000 0.493 210 E N 0.939 121.139 120.200 -0.000 0.000 2.008 210 E HA -0.049 4.289 4.350 -0.019 0.000 0.191 210 E C 1.094 177.682 176.600 -0.019 0.000 0.986 210 E CA 2.042 58.438 56.400 -0.007 0.000 0.807 210 E CB -0.699 29.002 29.700 0.001 0.000 0.766 210 E HN 0.638 nan 8.360 nan 0.000 0.450 211 D N 0.858 121.251 120.400 -0.011 0.000 2.126 211 D HA -0.212 4.417 4.640 -0.019 0.000 0.190 211 D C 1.848 178.134 176.300 -0.023 0.000 1.001 211 D CA 1.641 55.632 54.000 -0.014 0.000 0.841 211 D CB -0.430 40.368 40.800 -0.004 0.000 0.949 211 D HN 0.416 nan 8.370 nan 0.000 0.446 212 E N 0.597 120.788 120.200 -0.014 0.000 2.086 212 E HA -0.231 4.107 4.350 -0.019 0.000 0.200 212 E C 2.123 178.696 176.600 -0.045 0.000 1.012 212 E CA 1.331 57.721 56.400 -0.016 0.000 0.812 212 E CB -0.208 29.492 29.700 0.001 0.000 0.743 212 E HN 0.278 nan 8.360 nan 0.000 0.453 213 A N 0.731 123.514 122.820 -0.062 0.000 1.978 213 A HA -0.214 4.094 4.320 -0.019 0.000 0.220 213 A C 2.344 179.829 177.584 -0.166 0.000 1.170 213 A CA 2.091 54.059 52.037 -0.115 0.000 0.636 213 A CB -0.779 18.152 19.000 -0.115 0.000 0.810 213 A HN 0.350 nan 8.150 nan 0.000 0.448 214 T N -0.709 113.774 114.554 -0.119 0.000 2.978 214 T HA -0.093 4.245 4.350 -0.019 0.000 0.262 214 T C 1.798 176.442 174.700 -0.093 0.000 1.063 214 T CA 1.481 63.510 62.100 -0.120 0.000 1.140 214 T CB -0.277 68.549 68.868 -0.069 0.000 0.886 214 T HN 0.739 nan 8.240 nan 0.000 0.470 215 E N 0.595 120.755 120.200 -0.066 0.000 2.152 215 E HA 0.101 4.440 4.350 -0.019 0.000 0.192 215 E C 2.287 178.851 176.600 -0.061 0.000 0.983 215 E CA 0.986 57.357 56.400 -0.048 0.000 0.818 215 E CB -0.537 29.147 29.700 -0.026 0.000 0.758 215 E HN 0.535 nan 8.360 nan 0.000 0.467 216 A N 1.715 124.487 122.820 -0.080 0.000 1.930 216 A HA -0.100 4.208 4.320 -0.019 0.000 0.217 216 A C 2.232 179.753 177.584 -0.105 0.000 1.175 216 A CA 1.347 53.334 52.037 -0.085 0.000 0.627 216 A CB -0.524 18.422 19.000 -0.092 0.000 0.815 216 A HN 0.373 nan 8.150 nan 0.000 0.443 217 I N -0.033 120.439 120.570 -0.164 0.000 2.226 217 I HA -0.216 3.942 4.170 -0.019 0.000 0.245 217 I C 2.153 178.220 176.117 -0.084 0.000 1.100 217 I CA 1.573 62.766 61.300 -0.177 0.000 1.374 217 I CB -1.615 36.209 38.000 -0.294 0.000 1.057 217 I HN 0.454 nan 8.210 nan 0.000 0.413 218 E N 0.950 121.108 120.200 -0.070 0.000 2.274 218 E HA -0.048 4.291 4.350 -0.019 0.000 0.194 218 E C 2.268 178.847 176.600 -0.035 0.000 0.996 218 E CA 0.930 57.305 56.400 -0.042 0.000 0.840 218 E CB -0.007 29.673 29.700 -0.032 0.000 0.772 218 E HN 0.478 nan 8.360 nan 0.000 0.491 219 A N 0.212 123.010 122.820 -0.038 0.000 2.066 219 A HA 0.117 4.426 4.320 -0.019 0.000 0.218 219 A C 1.820 179.389 177.584 -0.024 0.000 1.157 219 A CA 1.242 53.262 52.037 -0.028 0.000 0.670 219 A CB -0.089 18.894 19.000 -0.029 0.000 0.804 219 A HN 0.357 nan 8.150 nan 0.000 0.453 220 G N -2.697 106.087 108.800 -0.027 0.000 2.183 220 G HA2 0.240 4.188 3.960 -0.019 0.000 0.168 220 G HA3 0.240 4.188 3.960 -0.019 0.000 0.168 220 G C 0.332 175.229 174.900 -0.004 0.000 1.008 220 G CA 0.047 45.138 45.100 -0.015 0.000 0.677 220 G HN 1.419 nan 8.290 nan 0.000 0.498 221 A N 0.340 123.150 122.820 -0.016 0.000 2.531 221 A HA 0.495 4.803 4.320 -0.019 0.000 0.236 221 A C 1.123 178.727 177.584 0.034 0.000 1.062 221 A CA 1.019 53.051 52.037 -0.009 0.000 0.760 221 A CB 0.279 19.257 19.000 -0.037 0.000 0.995 221 A HN 0.225 nan 8.150 nan 0.000 0.501 222 D N 0.294 120.722 120.400 0.046 0.000 2.327 222 D HA 0.151 4.779 4.640 -0.019 0.000 0.205 222 D C -0.022 176.347 176.300 0.115 0.000 0.989 222 D CA 1.101 55.153 54.000 0.085 0.000 0.873 222 D CB 0.454 41.288 40.800 0.056 0.000 0.955 222 D HN 0.268 nan 8.370 nan 0.000 0.515 223 V N 1.120 121.081 119.914 0.079 0.000 2.971 223 V HA 0.378 4.486 4.120 -0.019 0.000 0.309 223 V C -1.010 175.114 176.094 0.050 0.000 1.130 223 V CA -0.839 61.513 62.300 0.087 0.000 0.964 223 V CB 2.807 34.657 31.823 0.044 0.000 1.029 223 V HN -0.204 nan 8.190 nan 0.000 0.427 224 I N 3.316 123.922 120.570 0.060 0.000 2.447 224 I HA 0.497 4.655 4.170 -0.019 0.000 0.287 224 I C -0.262 175.865 176.117 0.017 0.000 1.023 224 I CA -0.230 61.074 61.300 0.007 0.000 1.083 224 I CB 1.741 39.708 38.000 -0.055 0.000 1.245 224 I HN 0.676 nan 8.210 nan 0.000 0.434 225 M N 6.284 125.888 119.600 0.008 0.000 2.144 225 M HA 0.346 4.815 4.480 -0.019 0.000 0.356 225 M C -0.494 175.806 176.300 0.000 0.000 1.217 225 M CA -0.274 55.031 55.300 0.009 0.000 1.087 225 M CB 0.798 33.411 32.600 0.021 0.000 1.609 225 M HN 0.535 nan 8.290 nan 0.000 0.467 226 L N 2.474 123.694 121.223 -0.006 0.000 2.616 226 L HA 0.210 4.538 4.340 -0.019 0.000 0.229 226 L C 0.205 177.078 176.870 0.005 0.000 1.110 226 L CA 0.435 55.275 54.840 -0.002 0.000 0.884 226 L CB -0.449 41.608 42.059 -0.004 0.000 1.115 226 L HN 0.690 nan 8.230 nan 0.000 0.481 227 D N 2.110 122.512 120.400 0.003 0.000 2.733 227 D HA -0.223 4.405 4.640 -0.019 0.000 0.232 227 D C -0.071 176.242 176.300 0.022 0.000 1.161 227 D CA 1.399 55.408 54.000 0.014 0.000 0.653 227 D CB -1.256 39.556 40.800 0.020 0.000 1.052 227 D HN 0.762 nan 8.370 nan 0.000 0.424 251 F N 1.038 121.059 119.950 0.119 0.000 2.631 251 F HA 0.724 5.239 4.527 -0.020 0.000 0.308 251 F C -2.220 173.594 175.800 0.024 0.000 1.097 251 F CA -1.198 56.836 58.000 0.057 0.000 0.952 251 F CB 1.375 40.405 39.000 0.050 0.000 1.307 251 F HN -0.199 nan 8.300 nan 0.000 0.450 252 L N 2.777 124.125 121.223 0.208 0.000 2.303 252 L HA 0.681 5.010 4.340 -0.019 0.000 0.266 252 L C -0.938 176.067 176.870 0.225 0.000 1.011 252 L CA -1.144 53.743 54.840 0.079 0.000 0.818 252 L CB 2.179 44.251 42.059 0.022 0.000 1.326 252 L HN 0.663 nan 8.230 nan 0.000 0.435 253 L N 1.411 122.705 121.223 0.120 0.000 2.362 253 L HA 0.585 4.913 4.340 -0.019 0.000 0.271 253 L C -0.658 176.208 176.870 -0.007 0.000 1.002 253 L CA -0.409 54.494 54.840 0.106 0.000 0.818 253 L CB 2.158 44.294 42.059 0.127 0.000 1.298 253 L HN 0.623 nan 8.230 nan 0.000 0.420 254 E N 2.212 122.390 120.200 -0.036 0.000 2.314 254 E HA 0.420 4.758 4.350 -0.019 0.000 0.272 254 E C -1.816 174.700 176.600 -0.140 0.000 0.884 254 E CA -0.705 55.630 56.400 -0.109 0.000 0.753 254 E CB 2.533 32.217 29.700 -0.027 0.000 1.213 254 E HN 0.659 nan 8.360 nan 0.000 0.432 255 C N 3.162 122.294 119.300 -0.280 0.000 2.417 255 C HA 0.777 5.225 4.460 -0.019 0.000 0.324 255 C C -0.602 174.351 174.990 -0.062 0.000 1.240 255 C CA -0.253 58.657 59.018 -0.181 0.000 1.632 255 C CB 0.809 28.399 27.740 -0.250 0.000 2.241 255 C HN 0.616 nan 8.230 nan 0.000 0.499 256 S N 2.779 118.485 115.700 0.010 0.000 2.519 256 S HA 0.745 5.204 4.470 -0.019 0.000 0.309 256 S C 0.564 175.196 174.600 0.053 0.000 1.100 256 S CA 0.577 58.805 58.200 0.047 0.000 1.059 256 S CB 0.960 64.181 63.200 0.037 0.000 1.008 256 S HN 2.084 nan 8.310 nan 0.000 0.478 257 G N 3.007 111.848 108.800 0.067 0.000 2.977 257 G HA2 -0.004 3.944 3.960 -0.019 0.000 0.211 257 G HA3 -0.004 3.944 3.960 -0.019 0.000 0.211 257 G C 0.421 175.349 174.900 0.046 0.000 0.994 257 G CA -0.121 45.006 45.100 0.045 0.000 0.795 257 G HN 1.150 nan 8.290 nan 0.000 0.518 258 G N 0.725 109.575 108.800 0.082 0.000 2.356 258 G HA2 0.502 4.450 3.960 -0.019 0.000 0.273 258 G HA3 0.502 4.450 3.960 -0.019 0.000 0.273 258 G C 0.755 175.663 174.900 0.013 0.000 1.213 258 G CA -0.037 45.100 45.100 0.062 0.000 0.955 258 G HN 0.267 nan 8.290 nan 0.000 0.454 259 L N 1.863 123.079 121.223 -0.012 0.000 2.362 259 L HA 0.294 4.623 4.340 -0.019 0.000 0.204 259 L C 0.694 177.534 176.870 -0.049 0.000 1.060 259 L CA 0.838 55.661 54.840 -0.028 0.000 0.827 259 L CB 0.039 42.085 42.059 -0.022 0.000 1.027 259 L HN 0.475 nan 8.230 nan 0.000 0.474 269 C N 2.758 121.850 119.300 -0.346 0.000 2.551 269 C HA 0.267 4.715 4.460 -0.019 0.000 0.400 269 C C 0.961 175.866 174.990 -0.142 0.000 1.460 269 C CA 0.379 59.093 59.018 -0.506 0.000 1.447 269 C CB -2.091 25.292 27.740 -0.596 0.000 2.401 269 C HN 0.480 nan 8.230 nan 0.000 0.623 270 D N 1.268 121.711 120.400 0.072 0.000 2.511 270 D HA 0.220 4.848 4.640 -0.019 0.000 0.283 270 D C -0.274 176.188 176.300 0.270 0.000 1.198 270 D CA -0.318 53.779 54.000 0.161 0.000 1.097 270 D CB 0.707 41.617 40.800 0.183 0.000 1.160 270 D HN 0.480 nan 8.370 nan 0.000 0.589 271 D N 0.188 120.730 120.400 0.238 0.000 3.133 271 D HA 0.256 4.884 4.640 -0.019 0.000 0.288 271 D C -0.488 175.945 176.300 0.222 0.000 1.346 271 D CA -0.256 53.900 54.000 0.261 0.000 0.934 271 D CB 0.147 41.033 40.800 0.143 0.000 1.042 271 D HN 0.165 nan 8.370 nan 0.000 0.506 272 I N 0.520 121.269 120.570 0.299 0.000 2.934 272 I HA 0.130 4.288 4.170 -0.019 0.000 0.315 272 I C 1.328 177.560 176.117 0.192 0.000 0.997 272 I CA -0.158 61.213 61.300 0.119 0.000 1.184 272 I CB 1.155 39.052 38.000 -0.171 0.000 1.400 272 I HN 0.105 nan 8.210 nan 0.000 0.549 273 D N 2.310 122.747 120.400 0.062 0.000 2.216 273 D HA 0.160 4.788 4.640 -0.019 0.000 0.208 273 D C 0.222 176.586 176.300 0.105 0.000 0.960 273 D CA 1.276 55.309 54.000 0.054 0.000 0.861 273 D CB 0.873 41.667 40.800 -0.011 0.000 0.985 273 D HN 0.278 nan 8.370 nan 0.000 0.493 274 I N -0.070 120.509 120.570 0.016 0.000 2.582 274 I HA 0.232 4.391 4.170 -0.019 0.000 0.292 274 I C -1.373 174.662 176.117 -0.137 0.000 1.066 274 I CA -0.840 60.481 61.300 0.034 0.000 1.053 274 I CB 2.180 40.175 38.000 -0.009 0.000 1.241 274 I HN -0.230 nan 8.210 nan 0.000 0.421 275 Y N 3.483 123.855 120.300 0.121 0.000 2.326 275 Y HA 0.455 4.993 4.550 -0.020 0.000 0.331 275 Y C 0.159 176.110 175.900 0.086 0.000 0.962 275 Y CA -0.440 57.700 58.100 0.067 0.000 1.167 275 Y CB 2.095 40.550 38.460 -0.008 0.000 1.148 275 Y HN 0.426 nan 8.280 nan 0.000 0.463 276 S N 2.103 117.913 115.700 0.183 0.000 2.508 276 S HA 0.635 5.093 4.470 -0.019 0.000 0.284 276 S C -0.325 174.353 174.600 0.130 0.000 1.192 276 S CA -0.476 57.830 58.200 0.176 0.000 1.070 276 S CB 1.309 64.613 63.200 0.174 0.000 1.004 276 S HN 0.606 nan 8.310 nan 0.000 0.493 277 T N 0.724 115.348 114.554 0.115 0.000 3.193 277 T HA 0.251 4.589 4.350 -0.019 0.000 0.332 277 T C 0.750 175.460 174.700 0.016 0.000 1.208 277 T CA -0.522 61.611 62.100 0.056 0.000 1.080 277 T CB 0.767 69.660 68.868 0.041 0.000 1.180 277 T HN 0.478 nan 8.240 nan 0.000 0.469 278 S N 2.688 118.341 115.700 -0.078 0.000 2.603 278 S HA 0.003 4.462 4.470 -0.019 0.000 0.229 278 S C 1.964 176.275 174.600 -0.483 0.000 0.972 278 S CA 0.783 58.760 58.200 -0.372 0.000 0.935 278 S CB -0.191 62.851 63.200 -0.262 0.000 0.769 278 S HN 0.563 nan 8.310 nan 0.000 0.536 279 S N 2.389 117.967 115.700 -0.203 0.000 2.419 279 S HA -0.013 4.445 4.470 -0.019 0.000 0.233 279 S C 1.840 176.375 174.600 -0.108 0.000 1.016 279 S CA 1.230 59.347 58.200 -0.137 0.000 0.974 279 S CB -0.458 62.705 63.200 -0.062 0.000 0.786 279 S HN 0.822 nan 8.310 nan 0.000 0.492 280 I N 0.789 121.322 120.570 -0.063 0.000 3.291 280 I HA 0.005 4.163 4.170 -0.019 0.000 0.279 280 I C 1.350 177.511 176.117 0.074 0.000 1.294 280 I CA 1.453 62.773 61.300 0.032 0.000 1.428 280 I CB -1.332 36.727 38.000 0.099 0.000 1.070 280 I HN 0.489 nan 8.210 nan 0.000 0.478 281 H N -0.176 118.895 119.070 0.000 0.000 3.580 281 H HA 0.276 4.821 4.556 -0.019 0.000 0.245 281 H C 0.423 175.740 175.328 -0.019 0.000 1.015 281 H CA -0.391 55.651 56.048 -0.011 0.000 1.113 281 H CB 0.376 30.127 29.762 -0.019 0.000 1.469 281 H HN 0.456 nan 8.280 nan 0.000 0.554 282 Q N 1.673 121.247 119.800 -0.377 0.000 2.257 282 Q HA 0.391 4.719 4.340 -0.019 0.000 0.255 282 Q C 0.278 176.208 176.000 -0.117 0.000 0.920 282 Q CA 0.113 55.805 55.803 -0.184 0.000 0.927 282 Q CB 1.051 29.641 28.738 -0.248 0.000 1.229 282 Q HN 0.621 nan 8.270 nan 0.000 0.433 283 G N 2.835 111.600 108.800 -0.059 0.000 2.323 283 G HA2 -0.283 3.666 3.960 -0.019 0.000 0.292 283 G HA3 -0.283 3.666 3.960 -0.019 0.000 0.292 283 G C 0.007 174.884 174.900 -0.038 0.000 1.040 283 G CA 0.725 45.798 45.100 -0.044 0.000 0.942 283 G HN 0.781 nan 8.290 nan 0.000 0.506 284 T N -1.730 112.807 114.554 -0.029 0.000 2.928 284 T HA 0.697 5.035 4.350 -0.019 0.000 0.284 284 T C -1.649 173.048 174.700 -0.005 0.000 1.008 284 T CA -1.520 60.571 62.100 -0.015 0.000 1.057 284 T CB 2.249 71.117 68.868 -0.002 0.000 1.018 284 T HN 0.085 nan 8.240 nan 0.000 0.493 285 P HA 0.406 nan 4.420 nan 0.000 0.272 285 P C -0.775 176.530 177.300 0.009 0.000 1.230 285 P CA -0.656 62.445 63.100 0.002 0.000 0.788 285 P CB 0.471 32.172 31.700 0.003 0.000 0.949 286 V N 2.597 122.517 119.914 0.011 0.000 2.837 286 V HA 0.286 4.394 4.120 -0.019 0.000 0.310 286 V C 0.182 176.295 176.094 0.031 0.000 1.059 286 V CA -0.641 61.676 62.300 0.029 0.000 1.004 286 V CB 1.354 33.195 31.823 0.030 0.000 1.045 286 V HN 0.345 nan 8.190 nan 0.000 0.465 287 I N 2.429 123.043 120.570 0.074 0.000 2.312 287 I HA 0.318 4.476 4.170 -0.019 0.000 0.290 287 I C -0.240 175.904 176.117 0.045 0.000 1.008 287 I CA -0.757 60.554 61.300 0.019 0.000 1.226 287 I CB 0.988 39.005 38.000 0.029 0.000 1.371 287 I HN 0.550 nan 8.210 nan 0.000 0.468 288 D N 6.837 127.189 120.400 -0.079 0.000 2.425 288 D HA 0.335 4.964 4.640 -0.019 0.000 0.247 288 D C -0.404 175.770 176.300 -0.211 0.000 1.147 288 D CA 0.680 54.654 54.000 -0.043 0.000 0.879 288 D CB 0.574 41.341 40.800 -0.056 0.000 1.179 288 D HN 0.115 nan 8.370 nan 0.000 0.456 289 F N 0.093 120.064 119.950 0.036 0.000 2.631 289 F HA 0.561 5.078 4.527 -0.017 0.000 0.328 289 F C 0.517 176.369 175.800 0.088 0.000 1.067 289 F CA -0.700 57.344 58.000 0.073 0.000 0.969 289 F CB 1.741 40.796 39.000 0.092 0.000 1.332 289 F HN 0.265 nan 8.300 nan 0.000 0.490 290 S N 0.849 116.753 115.700 0.340 0.000 2.588 290 S HA 0.808 5.267 4.470 -0.019 0.000 0.269 290 S C -1.960 172.818 174.600 0.297 0.000 1.157 290 S CA -0.849 57.503 58.200 0.254 0.000 0.824 290 S CB 1.940 65.243 63.200 0.171 0.000 1.126 290 S HN 0.874 nan 8.310 nan 0.000 0.464 291 L N 0.734 122.095 121.223 0.230 0.000 2.431 291 L HA 0.778 5.106 4.340 -0.019 0.000 0.266 291 L C -1.807 175.169 176.870 0.175 0.000 0.978 291 L CA -0.494 54.459 54.840 0.187 0.000 0.822 291 L CB 1.722 43.860 42.059 0.132 0.000 1.310 291 L HN 0.748 nan 8.230 nan 0.000 0.409 292 K N 4.916 125.425 120.400 0.182 0.000 2.513 292 K HA 0.464 4.772 4.320 -0.019 0.000 0.251 292 K C -1.243 175.412 176.600 0.092 0.000 0.939 292 K CA -0.725 55.656 56.287 0.156 0.000 0.793 292 K CB 2.436 35.075 32.500 0.232 0.000 1.241 292 K HN 0.394 nan 8.250 nan 0.000 0.431 293 L N 1.981 123.239 121.223 0.058 0.000 2.397 293 L HA 0.316 4.644 4.340 -0.019 0.000 0.271 293 L C 0.953 177.844 176.870 0.034 0.000 1.148 293 L CA 0.287 55.144 54.840 0.028 0.000 0.825 293 L CB 0.721 42.793 42.059 0.021 0.000 1.117 293 L HN 0.843 nan 8.230 nan 0.000 0.456 294 A N 0.000 122.830 122.820 0.017 0.000 2.254 294 A HA 0.000 4.308 4.320 -0.019 0.000 0.244 294 A CA 0.000 52.049 52.037 0.021 0.000 0.836 294 A CB 0.000 19.003 19.000 0.004 0.000 0.831 294 A HN 0.000 nan 8.150 nan 0.000 0.486