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 3hcd_1_B DATA FIRST_RESID 14 DATA SEQUENCE PDSAPGQAAV ASAYQRFEPR AYLRNNYAPP RGDLCNPNGV GPWKLRCLAQ DATA SEQUENCE TFATGEVSGR TLIDIGSGPT VYQLLSACSH FEDITMTDFL EVNRQELGRW DATA SEQUENCE LQEEPGAFNW SMYSQHACLI EGKGECWQDK ERQLRARVKR VLPIDVHQPQ DATA SEQUENCE PLGAGSPAPL PADALVSAFC LEAVSPDLAS FQRALDHITT LLRPGGHLLL DATA SEQUENCE IGALEESWYL AGEARLTVVP VSEEEVREAL VRSGYKVRDL RTYIMPAHLQ DATA SEQUENCE TGVDDVKGVF FAWAQKVG 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 14 P HA 0.000 nan 4.420 nan 0.000 0.216 14 P C 0.000 177.306 177.300 0.010 0.000 1.155 14 P CA 0.000 63.106 63.100 0.010 0.000 0.800 14 P CB 0.000 31.705 31.700 0.008 0.000 0.726 15 D N 0.162 120.566 120.400 0.007 0.000 2.256 15 D HA 0.426 5.065 4.640 -0.001 0.000 0.240 15 D C 0.916 177.216 176.300 -0.001 0.000 1.062 15 D CA 0.216 54.220 54.000 0.005 0.000 0.832 15 D CB 1.910 42.712 40.800 0.004 0.000 1.135 15 D HN 0.368 nan 8.370 nan 0.000 0.484 16 S N 2.847 118.546 115.700 -0.002 0.000 2.421 16 S HA 0.013 4.483 4.470 -0.001 0.000 0.224 16 S C 2.082 176.658 174.600 -0.040 0.000 1.035 16 S CA 0.666 58.854 58.200 -0.020 0.000 0.953 16 S CB -0.224 62.973 63.200 -0.005 0.000 0.810 16 S HN 0.451 nan 8.310 nan 0.000 0.497 17 A N 3.685 126.494 122.820 -0.018 0.000 1.894 17 A HA -0.107 4.212 4.320 -0.001 0.000 0.220 17 A C 0.219 177.791 177.584 -0.020 0.000 1.237 17 A CA 2.258 54.286 52.037 -0.014 0.000 0.660 17 A CB -2.164 16.838 19.000 0.003 0.000 0.835 17 A HN 0.550 nan 8.150 nan 0.000 0.461 18 P HA -0.102 nan 4.420 nan 0.000 0.215 18 P C 1.777 179.066 177.300 -0.017 0.000 1.157 18 P CA 1.757 64.852 63.100 -0.008 0.000 0.868 18 P CB -0.475 31.223 31.700 -0.003 0.000 0.788 19 G N -0.011 108.768 108.800 -0.034 0.000 2.459 19 G HA2 -0.305 3.655 3.960 -0.001 0.000 0.217 19 G HA3 -0.305 3.655 3.960 -0.001 0.000 0.217 19 G C 1.537 176.391 174.900 -0.077 0.000 1.183 19 G CA 0.812 45.884 45.100 -0.047 0.000 0.776 19 G HN 0.303 nan 8.290 nan 0.000 0.552 20 Q N 0.311 120.023 119.800 -0.147 0.000 2.112 20 Q HA -0.136 4.204 4.340 -0.001 0.000 0.206 20 Q C 2.994 178.977 176.000 -0.029 0.000 0.987 20 Q CA 1.465 57.164 55.803 -0.173 0.000 0.858 20 Q CB -0.356 28.279 28.738 -0.172 0.000 0.905 20 Q HN 0.495 nan 8.270 nan 0.000 0.420 21 A N 1.051 123.870 122.820 -0.001 0.000 1.933 21 A HA -0.098 4.221 4.320 -0.001 0.000 0.218 21 A C 2.304 179.915 177.584 0.045 0.000 1.175 21 A CA 1.550 53.610 52.037 0.038 0.000 0.628 21 A CB -0.694 18.325 19.000 0.032 0.000 0.814 21 A HN 0.408 nan 8.150 nan 0.000 0.444 22 A N -0.558 122.278 122.820 0.026 0.000 1.898 22 A HA 0.054 4.373 4.320 -0.001 0.000 0.216 22 A C 2.228 179.840 177.584 0.047 0.000 1.181 22 A CA 1.660 53.715 52.037 0.030 0.000 0.620 22 A CB -0.872 18.138 19.000 0.017 0.000 0.819 22 A HN 0.344 nan 8.150 nan 0.000 0.442 23 V N 0.030 119.981 119.914 0.061 0.000 2.237 23 V HA -0.273 3.847 4.120 -0.001 0.000 0.245 23 V C 3.093 179.292 176.094 0.174 0.000 1.046 23 V CA 2.041 64.417 62.300 0.126 0.000 1.007 23 V CB -1.450 30.460 31.823 0.144 0.000 0.638 23 V HN 0.620 nan 8.190 nan 0.000 0.445 24 A N -0.314 122.570 122.820 0.106 0.000 1.884 24 A HA -0.346 3.974 4.320 -0.001 0.000 0.219 24 A C 2.580 180.315 177.584 0.252 0.000 1.197 24 A CA 2.894 55.045 52.037 0.191 0.000 0.637 24 A CB -1.140 18.007 19.000 0.245 0.000 0.827 24 A HN 0.532 nan 8.150 nan 0.000 0.450 25 S N -0.555 115.240 115.700 0.158 0.000 2.353 25 S HA -0.101 4.368 4.470 -0.001 0.000 0.222 25 S C 2.200 176.858 174.600 0.097 0.000 1.035 25 S CA 1.946 60.217 58.200 0.118 0.000 1.025 25 S CB -0.616 62.627 63.200 0.071 0.000 0.902 25 S HN 1.020 nan 8.310 nan 0.000 0.440 26 A N -0.338 122.510 122.820 0.048 0.000 1.940 26 A HA -0.040 4.279 4.320 -0.001 0.000 0.219 26 A C 1.940 179.491 177.584 -0.054 0.000 1.176 26 A CA 1.593 53.600 52.037 -0.051 0.000 0.631 26 A CB -1.080 17.826 19.000 -0.157 0.000 0.814 26 A HN 0.746 nan 8.150 nan 0.000 0.446 27 Y N -0.241 120.129 120.300 0.117 0.000 2.509 27 Y HA -0.130 4.420 4.550 -0.001 0.000 0.293 27 Y C 2.472 178.497 175.900 0.208 0.000 1.133 27 Y CA 1.045 59.248 58.100 0.171 0.000 1.283 27 Y CB 0.110 38.633 38.460 0.104 0.000 1.001 27 Y HN 0.281 nan 8.280 nan 0.000 0.555 28 Q N 0.229 120.197 119.800 0.280 0.000 2.368 28 Q HA -0.145 4.195 4.340 -0.001 0.000 0.210 28 Q C 1.369 177.474 176.000 0.175 0.000 0.982 28 Q CA 1.303 57.231 55.803 0.209 0.000 0.884 28 Q CB -0.197 28.631 28.738 0.149 0.000 0.933 28 Q HN 0.514 nan 8.270 nan 0.000 0.460 29 R N -1.193 119.402 120.500 0.158 0.000 2.432 29 R HA 0.158 4.497 4.340 -0.001 0.000 0.260 29 R C -0.115 176.269 176.300 0.141 0.000 0.935 29 R CA -0.462 55.705 56.100 0.111 0.000 1.080 29 R CB 0.261 30.585 30.300 0.040 0.000 1.155 29 R HN 0.029 nan 8.270 nan 0.000 0.531 30 F N 2.701 122.700 119.950 0.081 0.000 2.578 30 F HA -0.024 4.503 4.527 -0.001 0.000 0.381 30 F C 0.081 175.956 175.800 0.124 0.000 1.069 30 F CA 0.431 58.503 58.000 0.119 0.000 1.231 30 F CB 0.464 39.633 39.000 0.283 0.000 1.086 30 F HN -0.064 nan 8.300 nan 0.000 0.564 31 E N 8.548 128.594 120.200 -0.256 0.000 2.101 31 E HA 0.160 4.509 4.350 -0.001 0.000 0.260 31 E C -1.901 174.605 176.600 -0.157 0.000 0.897 31 E CA -1.767 54.574 56.400 -0.098 0.000 0.744 31 E CB 1.244 30.903 29.700 -0.068 0.000 1.140 31 E HN 0.461 nan 8.360 nan 0.000 0.419 32 P HA -0.257 nan 4.420 nan 0.000 0.217 32 P C 1.266 178.647 177.300 0.136 0.000 1.162 32 P CA 1.181 64.425 63.100 0.241 0.000 0.901 32 P CB 0.282 32.146 31.700 0.273 0.000 0.793 33 R N -0.807 119.749 120.500 0.093 0.000 2.096 33 R HA -0.035 4.305 4.340 -0.001 0.000 0.235 33 R C 2.218 178.537 176.300 0.031 0.000 1.127 33 R CA 1.727 57.871 56.100 0.074 0.000 0.968 33 R CB -1.636 28.714 30.300 0.083 0.000 0.861 33 R HN 0.186 nan 8.270 nan 0.000 0.440 34 A N 0.041 122.861 122.820 0.000 0.000 1.873 34 A HA -0.205 4.115 4.320 -0.001 0.000 0.215 34 A C 2.093 179.662 177.584 -0.026 0.000 1.186 34 A CA 1.217 53.239 52.037 -0.025 0.000 0.616 34 A CB -0.803 18.165 19.000 -0.053 0.000 0.823 34 A HN 0.389 nan 8.150 nan 0.000 0.442 35 Y N 0.646 120.850 120.300 -0.161 0.000 2.165 35 Y HA -0.187 4.362 4.550 -0.001 0.000 0.286 35 Y C 1.932 177.812 175.900 -0.033 0.000 1.155 35 Y CA 1.885 59.929 58.100 -0.095 0.000 1.164 35 Y CB -0.303 38.106 38.460 -0.086 0.000 0.978 35 Y HN 0.230 nan 8.280 nan 0.000 0.513 36 L N -0.341 120.832 121.223 -0.082 0.000 2.027 36 L HA -0.206 4.133 4.340 -0.001 0.000 0.206 36 L C 2.758 179.495 176.870 -0.221 0.000 1.074 36 L CA 1.728 56.396 54.840 -0.288 0.000 0.745 36 L CB -0.616 41.042 42.059 -0.669 0.000 0.898 36 L HN 0.092 nan 8.230 nan 0.000 0.433 37 R N 0.310 120.753 120.500 -0.094 0.000 2.081 37 R HA -0.165 4.174 4.340 -0.001 0.000 0.235 37 R C 2.135 178.361 176.300 -0.123 0.000 1.131 37 R CA 1.704 57.783 56.100 -0.036 0.000 0.960 37 R CB -0.114 30.184 30.300 -0.003 0.000 0.856 37 R HN 0.392 nan 8.270 nan 0.000 0.436 38 N N 0.438 119.025 118.700 -0.189 0.000 2.166 38 N HA -0.119 4.621 4.740 -0.001 0.000 0.186 38 N C 0.830 176.118 175.510 -0.370 0.000 1.019 38 N CA 1.238 54.151 53.050 -0.228 0.000 0.856 38 N CB -0.142 38.234 38.487 -0.185 0.000 0.993 38 N HN 0.375 nan 8.380 nan 0.000 0.426 39 N N -1.319 117.013 118.700 -0.613 0.000 2.257 39 N HA 0.087 4.827 4.740 -0.001 0.000 0.200 39 N C 0.188 175.038 175.510 -1.100 0.000 1.163 39 N CA 0.189 52.655 53.050 -0.973 0.000 0.891 39 N CB 0.539 38.128 38.487 -1.497 0.000 1.067 39 N HN 0.311 nan 8.380 nan 0.000 0.497 40 Y N 0.255 120.421 120.300 -0.222 0.000 2.563 40 Y HA 0.516 5.065 4.550 -0.001 0.000 0.250 40 Y C 0.668 176.638 175.900 0.117 0.000 1.126 40 Y CA -0.585 57.480 58.100 -0.059 0.000 1.231 40 Y CB 0.866 39.143 38.460 -0.305 0.000 1.288 40 Y HN -0.091 nan 8.280 nan 0.000 0.537 41 A N 0.662 123.550 122.820 0.113 0.000 2.299 41 A HA 0.698 5.017 4.320 -0.001 0.000 0.332 41 A C -2.678 174.909 177.584 0.004 0.000 1.131 41 A CA -2.026 50.066 52.037 0.091 0.000 0.844 41 A CB 0.398 19.442 19.000 0.073 0.000 1.251 41 A HN -0.134 nan 8.150 nan 0.000 0.486 42 P HA 0.104 nan 4.420 nan 0.000 0.267 42 P C -1.846 175.427 177.300 -0.045 0.000 1.201 42 P CA -0.457 62.628 63.100 -0.026 0.000 0.775 42 P CB 0.087 31.774 31.700 -0.021 0.000 0.854 43 P HA 0.079 nan 4.420 nan 0.000 0.224 43 P C 1.157 178.452 177.300 -0.009 0.000 1.157 43 P CA 1.109 64.204 63.100 -0.009 0.000 0.799 43 P CB 0.188 31.852 31.700 -0.059 0.000 0.809 44 R N -0.345 120.118 120.500 -0.062 0.000 2.115 44 R HA 0.041 4.380 4.340 -0.001 0.000 0.230 44 R C 2.260 178.533 176.300 -0.045 0.000 1.111 44 R CA 1.432 57.486 56.100 -0.076 0.000 0.976 44 R CB -0.995 29.201 30.300 -0.175 0.000 0.870 44 R HN 0.214 nan 8.270 nan 0.000 0.445 45 G N 0.699 109.489 108.800 -0.017 0.000 2.985 45 G HA2 -0.134 3.825 3.960 -0.001 0.000 0.209 45 G HA3 -0.134 3.825 3.960 -0.001 0.000 0.209 45 G C -0.301 174.545 174.900 -0.091 0.000 1.165 45 G CA -0.273 44.860 45.100 0.054 0.000 0.776 45 G HN 0.228 nan 8.290 nan 0.000 0.541 46 D N 0.398 120.747 120.400 -0.085 0.000 2.336 46 D HA 0.237 4.876 4.640 -0.001 0.000 0.249 46 D C 1.368 177.563 176.300 -0.175 0.000 1.213 46 D CA -0.336 53.599 54.000 -0.109 0.000 0.870 46 D CB 0.515 41.288 40.800 -0.045 0.000 1.076 46 D HN 0.020 nan 8.370 nan 0.000 0.483 47 L N 3.303 124.363 121.223 -0.273 0.000 2.592 47 L HA 0.094 4.433 4.340 -0.001 0.000 0.227 47 L C 1.730 178.434 176.870 -0.277 0.000 1.127 47 L CA -0.350 54.239 54.840 -0.419 0.000 0.884 47 L CB -0.063 41.569 42.059 -0.711 0.000 1.065 47 L HN 0.597 nan 8.230 nan 0.000 0.457 48 C N -0.137 119.089 119.300 -0.124 0.000 2.440 48 C HA -0.082 4.377 4.460 -0.001 0.000 0.278 48 C C 1.555 176.537 174.990 -0.013 0.000 1.295 48 C CA 0.233 59.232 59.018 -0.032 0.000 1.738 48 C CB -0.945 26.780 27.740 -0.026 0.000 1.987 48 C HN 0.502 nan 8.230 nan 0.000 0.492 49 N N 1.037 119.712 118.700 -0.041 0.000 2.411 49 N HA 0.124 4.863 4.740 -0.001 0.000 0.259 49 N C -1.773 173.741 175.510 0.006 0.000 1.103 49 N CA -1.553 51.485 53.050 -0.020 0.000 0.954 49 N CB 1.224 39.685 38.487 -0.043 0.000 1.085 49 N HN 0.158 nan 8.380 nan 0.000 0.485 50 P HA -0.007 nan 4.420 nan 0.000 0.222 50 P C 0.302 177.670 177.300 0.113 0.000 1.147 50 P CA 0.894 64.049 63.100 0.091 0.000 0.790 50 P CB 0.381 32.136 31.700 0.092 0.000 0.780 51 N N -0.613 118.148 118.700 0.102 0.000 2.398 51 N HA 0.041 4.781 4.740 -0.001 0.000 0.188 51 N C 1.197 176.839 175.510 0.220 0.000 1.122 51 N CA 0.347 53.494 53.050 0.162 0.000 0.866 51 N CB -0.146 38.401 38.487 0.099 0.000 0.970 51 N HN 0.127 nan 8.380 nan 0.000 0.462 52 G N -0.009 108.862 108.800 0.118 0.000 2.651 52 G HA2 0.170 4.129 3.960 -0.001 0.000 0.260 52 G HA3 0.170 4.129 3.960 -0.001 0.000 0.260 52 G C 1.100 175.970 174.900 -0.050 0.000 1.216 52 G CA -0.465 44.687 45.100 0.088 0.000 0.913 52 G HN 0.056 nan 8.290 nan 0.000 0.535 53 V N 1.092 120.920 119.914 -0.143 0.000 2.591 53 V HA 0.061 4.180 4.120 -0.001 0.000 0.249 53 V C 2.556 178.583 176.094 -0.112 0.000 1.053 53 V CA 2.664 64.712 62.300 -0.420 0.000 1.068 53 V CB -0.718 30.963 31.823 -0.238 0.000 0.689 53 V HN 0.823 nan 8.190 nan 0.000 0.462 54 G N 0.410 109.184 108.800 -0.044 0.000 2.459 54 G HA2 -0.171 3.789 3.960 -0.001 0.000 0.217 54 G HA3 -0.171 3.789 3.960 -0.001 0.000 0.217 54 G C -0.190 174.713 174.900 0.005 0.000 1.183 54 G CA 1.174 46.291 45.100 0.029 0.000 0.776 54 G HN 0.530 nan 8.290 nan 0.000 0.552 55 P HA -0.125 nan 4.420 nan 0.000 0.215 55 P C 1.292 178.637 177.300 0.075 0.000 1.153 55 P CA 1.049 64.144 63.100 -0.009 0.000 0.853 55 P CB -0.101 31.600 31.700 0.002 0.000 0.788 56 W N 1.358 122.566 121.300 -0.154 0.000 2.355 56 W HA -0.143 4.516 4.660 -0.000 0.000 0.309 56 W C 2.025 178.452 176.519 -0.153 0.000 1.206 56 W CA 1.689 58.928 57.345 -0.177 0.000 1.284 56 W CB -0.433 28.794 29.460 -0.387 0.000 1.145 56 W HN -0.199 nan 8.180 nan 0.000 0.502 57 K N 0.019 120.485 120.400 0.110 0.000 2.032 57 K HA -0.214 4.106 4.320 -0.001 0.000 0.209 57 K C 2.026 178.551 176.600 -0.124 0.000 1.048 57 K CA 2.020 58.294 56.287 -0.021 0.000 0.927 57 K CB -0.871 31.786 32.500 0.261 0.000 0.712 57 K HN 0.270 nan 8.250 nan 0.000 0.441 58 L N 0.436 121.679 121.223 0.032 0.000 2.042 58 L HA -0.209 4.130 4.340 -0.001 0.000 0.210 58 L C 2.718 179.542 176.870 -0.078 0.000 1.076 58 L CA 1.271 56.150 54.840 0.065 0.000 0.749 58 L CB -0.408 41.766 42.059 0.191 0.000 0.893 58 L HN 0.189 nan 8.230 nan 0.000 0.432 59 R N -0.694 119.719 120.500 -0.145 0.000 2.091 59 R HA -0.184 4.156 4.340 -0.001 0.000 0.238 59 R C 2.469 178.512 176.300 -0.428 0.000 1.136 59 R CA 1.957 57.920 56.100 -0.228 0.000 0.959 59 R CB -0.439 29.730 30.300 -0.217 0.000 0.856 59 R HN 0.396 nan 8.270 nan 0.000 0.437 60 C N 0.004 118.862 119.300 -0.735 0.000 2.429 60 C HA -0.062 4.398 4.460 -0.001 0.000 0.277 60 C C 2.478 176.893 174.990 -0.958 0.000 1.262 60 C CA 0.576 58.903 59.018 -1.153 0.000 1.733 60 C CB -0.845 25.743 27.740 -1.921 0.000 2.010 60 C HN 0.483 nan 8.230 nan 0.000 0.483 61 L N 0.822 121.695 121.223 -0.583 0.000 2.023 61 L HA -0.087 4.253 4.340 -0.001 0.000 0.205 61 L C 2.904 179.711 176.870 -0.105 0.000 1.073 61 L CA 1.575 56.257 54.840 -0.264 0.000 0.745 61 L CB -0.883 41.173 42.059 -0.006 0.000 0.900 61 L HN 0.304 nan 8.230 nan 0.000 0.435 62 A N -0.187 122.607 122.820 -0.044 0.000 1.873 62 A HA -0.322 3.997 4.320 -0.001 0.000 0.218 62 A C 2.202 179.745 177.584 -0.069 0.000 1.193 62 A CA 2.124 54.171 52.037 0.016 0.000 0.629 62 A CB -0.770 18.227 19.000 -0.005 0.000 0.826 62 A HN 0.517 nan 8.150 nan 0.000 0.447 63 Q N -1.151 118.549 119.800 -0.166 0.000 2.181 63 Q HA -0.142 4.198 4.340 -0.001 0.000 0.205 63 Q C 2.156 178.009 176.000 -0.245 0.000 0.980 63 Q CA 1.918 57.618 55.803 -0.172 0.000 0.862 63 Q CB -0.434 28.192 28.738 -0.187 0.000 0.905 63 Q HN 0.715 nan 8.270 nan 0.000 0.429 64 T N 0.177 114.493 114.554 -0.398 0.000 2.812 64 T HA -0.067 4.282 4.350 -0.001 0.000 0.264 64 T C 1.312 175.574 174.700 -0.730 0.000 1.042 64 T CA 0.943 62.632 62.100 -0.684 0.000 1.140 64 T CB -0.231 68.135 68.868 -0.835 0.000 0.870 64 T HN 0.218 nan 8.240 nan 0.000 0.445 65 F N 1.264 120.958 119.950 -0.426 0.000 2.325 65 F HA 0.163 4.689 4.527 -0.001 0.000 0.299 65 F C 2.558 178.119 175.800 -0.397 0.000 1.090 65 F CA 0.366 58.050 58.000 -0.527 0.000 1.392 65 F CB -0.195 38.461 39.000 -0.574 0.000 1.053 65 F HN 0.115 nan 8.300 nan 0.000 0.521 66 A N -0.093 122.688 122.820 -0.064 0.000 2.119 66 A HA -0.147 4.173 4.320 -0.001 0.000 0.217 66 A C 2.179 179.746 177.584 -0.027 0.000 1.153 66 A CA 1.686 53.721 52.037 -0.004 0.000 0.692 66 A CB -1.284 17.716 19.000 -0.000 0.000 0.799 66 A HN 0.395 nan 8.150 nan 0.000 0.458 67 T N -3.773 110.725 114.554 -0.094 0.000 3.007 67 T HA 0.227 4.576 4.350 -0.001 0.000 0.270 67 T C 1.679 176.375 174.700 -0.007 0.000 1.107 67 T CA 1.341 63.419 62.100 -0.037 0.000 1.118 67 T CB -0.544 68.306 68.868 -0.029 0.000 0.889 67 T HN 1.647 nan 8.240 nan 0.000 0.506 68 G N 1.399 110.180 108.800 -0.032 0.000 2.220 68 G HA2 -0.325 3.635 3.960 -0.001 0.000 0.269 68 G HA3 -0.325 3.635 3.960 -0.001 0.000 0.269 68 G C 0.660 175.556 174.900 -0.006 0.000 0.977 68 G CA 0.512 45.617 45.100 0.009 0.000 0.634 68 G HN 0.629 nan 8.290 nan 0.000 0.539 69 E N -0.577 119.610 120.200 -0.021 0.000 2.502 69 E HA 0.241 4.590 4.350 -0.001 0.000 0.194 69 E C 0.308 176.819 176.600 -0.148 0.000 1.062 69 E CA 0.530 56.952 56.400 0.036 0.000 0.867 69 E CB 0.540 30.385 29.700 0.242 0.000 0.888 69 E HN 0.366 nan 8.360 nan 0.000 0.510 70 V N 1.828 121.592 119.914 -0.250 0.000 2.325 70 V HA 0.255 4.374 4.120 -0.001 0.000 0.280 70 V C -0.302 175.801 176.094 0.016 0.000 1.016 70 V CA -0.464 61.669 62.300 -0.279 0.000 0.818 70 V CB 0.903 32.464 31.823 -0.436 0.000 1.019 70 V HN 0.157 nan 8.190 nan 0.000 0.434 71 S N 2.638 118.346 115.700 0.013 0.000 2.661 71 S HA 1.016 5.486 4.470 -0.001 0.000 0.268 71 S C -0.266 174.209 174.600 -0.208 0.000 1.162 71 S CA -0.145 57.855 58.200 -0.334 0.000 0.817 71 S CB 2.057 65.143 63.200 -0.191 0.000 1.141 71 S HN 1.646 nan 8.310 nan 0.000 0.477 72 G N 0.260 108.824 108.800 -0.393 0.000 2.332 72 G HA2 0.298 4.257 3.960 -0.001 0.000 0.265 72 G HA3 0.298 4.257 3.960 -0.001 0.000 0.265 72 G C -0.329 174.529 174.900 -0.070 0.000 1.329 72 G CA -0.119 44.938 45.100 -0.071 0.000 0.949 72 G HN 0.754 nan 8.290 nan 0.000 0.476 73 R N -0.685 119.882 120.500 0.112 0.000 2.103 73 R HA 0.279 4.618 4.340 -0.001 0.000 0.212 73 R C 1.044 177.497 176.300 0.255 0.000 1.107 73 R CA 1.581 57.754 56.100 0.120 0.000 1.025 73 R CB 0.026 30.373 30.300 0.078 0.000 0.929 73 R HN 0.767 nan 8.270 nan 0.000 0.456 74 T N -0.466 114.263 114.554 0.292 0.000 2.807 74 T HA 0.531 4.880 4.350 -0.001 0.000 0.279 74 T C -0.665 174.120 174.700 0.143 0.000 0.993 74 T CA -0.835 61.386 62.100 0.202 0.000 0.970 74 T CB 1.841 70.771 68.868 0.103 0.000 0.950 74 T HN 0.051 nan 8.240 nan 0.000 0.441 75 L N 3.278 124.479 121.223 -0.038 0.000 2.362 75 L HA 0.821 5.161 4.340 -0.001 0.000 0.271 75 L C -1.560 175.209 176.870 -0.167 0.000 1.002 75 L CA -1.058 53.596 54.840 -0.310 0.000 0.818 75 L CB 1.659 43.269 42.059 -0.748 0.000 1.298 75 L HN 0.829 nan 8.230 nan 0.000 0.420 76 I N 3.302 123.780 120.570 -0.153 0.000 2.436 76 I HA 0.329 4.499 4.170 -0.001 0.000 0.289 76 I C -1.214 174.829 176.117 -0.123 0.000 1.010 76 I CA -0.561 60.676 61.300 -0.105 0.000 1.098 76 I CB 1.867 39.828 38.000 -0.064 0.000 1.266 76 I HN 0.593 nan 8.210 nan 0.000 0.434 77 D N 7.551 127.877 120.400 -0.123 0.000 2.274 77 D HA 0.320 4.960 4.640 -0.001 0.000 0.239 77 D C -0.629 175.603 176.300 -0.114 0.000 1.104 77 D CA -0.271 53.648 54.000 -0.135 0.000 0.840 77 D CB 0.995 41.698 40.800 -0.161 0.000 1.100 77 D HN 0.137 nan 8.370 nan 0.000 0.477 78 I N 3.604 124.107 120.570 -0.112 0.000 2.304 78 I HA 0.319 4.488 4.170 -0.001 0.000 0.291 78 I C 1.354 177.406 176.117 -0.109 0.000 1.018 78 I CA -0.326 60.913 61.300 -0.101 0.000 1.260 78 I CB 0.484 38.425 38.000 -0.097 0.000 1.390 78 I HN 0.785 nan 8.210 nan 0.000 0.475 79 G N 4.580 113.315 108.800 -0.108 0.000 2.256 79 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.272 79 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.272 79 G C 0.922 175.757 174.900 -0.109 0.000 1.076 79 G CA 0.449 45.477 45.100 -0.121 0.000 0.882 79 G HN 0.602 nan 8.290 nan 0.000 0.497 80 S N -0.342 115.291 115.700 -0.112 0.000 2.402 80 S HA 0.192 4.662 4.470 -0.001 0.000 0.233 80 S C 2.570 177.122 174.600 -0.081 0.000 1.030 80 S CA 1.538 59.664 58.200 -0.123 0.000 1.003 80 S CB -0.467 62.652 63.200 -0.135 0.000 0.813 80 S HN 2.435 nan 8.310 nan 0.000 0.477 81 G N 2.144 110.893 108.800 -0.086 0.000 2.582 81 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.288 81 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.288 81 G C -2.330 172.590 174.900 0.033 0.000 1.247 81 G CA 0.211 45.276 45.100 -0.058 0.000 0.972 81 G HN 0.392 nan 8.290 nan 0.000 0.557 82 P HA 0.245 nan 4.420 nan 0.000 0.254 82 P C 0.266 177.666 177.300 0.166 0.000 1.620 82 P CA 1.094 64.303 63.100 0.181 0.000 1.050 82 P CB -0.016 31.848 31.700 0.273 0.000 1.539 83 T N -3.145 111.406 114.554 -0.005 0.000 2.932 83 T HA 0.485 4.835 4.350 -0.001 0.000 0.289 83 T C 0.805 175.061 174.700 -0.741 0.000 1.039 83 T CA -0.550 61.364 62.100 -0.309 0.000 1.024 83 T CB 2.010 70.746 68.868 -0.221 0.000 1.090 83 T HN -0.143 nan 8.240 nan 0.000 0.496 84 V N -0.838 118.214 119.914 -1.436 0.000 3.497 84 V HA 0.195 4.315 4.120 -0.001 0.000 0.272 84 V C 1.923 177.364 176.094 -1.088 0.000 1.474 84 V CA 0.448 62.014 62.300 -1.223 0.000 1.025 84 V CB -1.620 29.283 31.823 -1.533 0.000 0.820 84 V HN 0.944 nan 8.190 nan 0.000 0.437 85 Y N 3.258 122.790 120.300 -1.280 0.000 2.228 85 Y HA -0.233 4.316 4.550 -0.001 0.000 0.285 85 Y C 2.326 178.015 175.900 -0.353 0.000 1.178 85 Y CA 2.070 59.741 58.100 -0.715 0.000 1.202 85 Y CB -0.826 37.193 38.460 -0.735 0.000 0.974 85 Y HN 0.466 nan 8.280 nan 0.000 0.527 86 Q N 1.122 120.093 119.800 -1.381 0.000 2.488 86 Q HA -0.011 4.328 4.340 -0.001 0.000 0.211 86 Q C 1.209 176.971 176.000 -0.396 0.000 0.967 86 Q CA 1.187 56.475 55.803 -0.858 0.000 0.926 86 Q CB -0.348 27.855 28.738 -0.892 0.000 0.992 86 Q HN 0.733 nan 8.270 nan 0.000 0.506 87 L N 0.066 121.054 121.223 -0.392 0.000 2.766 87 L HA 0.207 4.547 4.340 -0.001 0.000 0.242 87 L C 1.898 178.661 176.870 -0.178 0.000 1.136 87 L CA -0.177 54.513 54.840 -0.251 0.000 0.933 87 L CB 0.103 42.005 42.059 -0.261 0.000 1.241 87 L HN 0.053 nan 8.230 nan 0.000 0.522 88 L N -0.577 120.559 121.223 -0.145 0.000 2.017 88 L HA -0.171 4.168 4.340 -0.001 0.000 0.208 88 L C 2.422 179.275 176.870 -0.029 0.000 1.073 88 L CA 1.394 56.207 54.840 -0.044 0.000 0.745 88 L CB -0.306 41.773 42.059 0.034 0.000 0.894 88 L HN 0.229 nan 8.230 nan 0.000 0.432 89 S N -0.533 115.147 115.700 -0.033 0.000 2.461 89 S HA 0.027 4.497 4.470 -0.001 0.000 0.228 89 S C 2.037 176.410 174.600 -0.377 0.000 1.005 89 S CA 0.775 58.937 58.200 -0.064 0.000 0.942 89 S CB 0.063 63.320 63.200 0.095 0.000 0.776 89 S HN 0.449 nan 8.310 nan 0.000 0.514 90 A N 1.068 123.553 122.820 -0.559 0.000 1.968 90 A HA -0.098 4.222 4.320 -0.001 0.000 0.217 90 A C 2.398 179.834 177.584 -0.247 0.000 1.169 90 A CA 1.294 52.783 52.037 -0.914 0.000 0.638 90 A CB -1.207 17.488 19.000 -0.508 0.000 0.812 90 A HN 0.783 nan 8.150 nan 0.000 0.446 91 C N -0.103 119.120 119.300 -0.128 0.000 2.437 91 C HA 0.011 4.471 4.460 -0.001 0.000 0.283 91 C C 2.663 177.631 174.990 -0.036 0.000 1.424 91 C CA 0.815 59.818 59.018 -0.026 0.000 1.782 91 C CB -1.760 25.973 27.740 -0.013 0.000 1.833 91 C HN 0.670 nan 8.230 nan 0.000 0.532 92 S N -0.885 114.756 115.700 -0.098 0.000 2.607 92 S HA 0.004 4.473 4.470 -0.001 0.000 0.224 92 S C 1.210 175.539 174.600 -0.451 0.000 0.969 92 S CA 0.639 58.693 58.200 -0.243 0.000 0.927 92 S CB -0.925 62.105 63.200 -0.285 0.000 0.772 92 S HN 0.881 nan 8.310 nan 0.000 0.533 93 H N -0.689 118.264 119.070 -0.195 0.000 3.058 93 H HA 0.397 4.953 4.556 -0.001 0.000 0.266 93 H C -1.146 173.759 175.328 -0.706 0.000 1.135 93 H CA -0.199 55.624 56.048 -0.375 0.000 1.174 93 H CB 0.453 29.977 29.762 -0.398 0.000 1.581 93 H HN 0.398 nan 8.280 nan 0.000 0.553 94 F N 0.598 120.537 119.950 -0.018 0.000 2.585 94 F HA 0.209 4.736 4.527 -0.000 0.000 0.319 94 F C 0.921 176.706 175.800 -0.025 0.000 1.165 94 F CA -0.681 57.315 58.000 -0.007 0.000 0.949 94 F CB 2.010 41.005 39.000 -0.007 0.000 1.218 94 F HN -0.157 nan 8.300 nan 0.000 0.453 95 E N 0.215 120.475 120.200 0.101 0.000 2.107 95 E HA -0.112 4.238 4.350 -0.001 0.000 0.191 95 E C 0.091 176.735 176.600 0.074 0.000 0.982 95 E CA 0.899 57.331 56.400 0.055 0.000 0.809 95 E CB 0.295 30.011 29.700 0.026 0.000 0.756 95 E HN 0.321 nan 8.360 nan 0.000 0.459 96 D N 0.446 120.911 120.400 0.108 0.000 2.440 96 D HA 0.244 4.884 4.640 -0.001 0.000 0.239 96 D C -1.089 175.251 176.300 0.068 0.000 1.084 96 D CA -0.344 53.701 54.000 0.075 0.000 0.843 96 D CB 0.737 41.574 40.800 0.062 0.000 1.097 96 D HN -0.046 nan 8.370 nan 0.000 0.531 97 I N 2.656 123.247 120.570 0.033 0.000 2.406 97 I HA 0.181 4.350 4.170 -0.001 0.000 0.290 97 I C 0.108 176.214 176.117 -0.019 0.000 0.999 97 I CA -0.561 60.734 61.300 -0.008 0.000 1.124 97 I CB 2.154 40.143 38.000 -0.018 0.000 1.289 97 I HN 0.135 nan 8.210 nan 0.000 0.441 98 T N 7.357 121.888 114.554 -0.039 0.000 2.743 98 T HA 0.494 4.844 4.350 -0.001 0.000 0.292 98 T C 0.094 174.760 174.700 -0.057 0.000 0.972 98 T CA -0.457 61.621 62.100 -0.036 0.000 0.967 98 T CB 0.761 69.610 68.868 -0.033 0.000 0.926 98 T HN 0.379 nan 8.240 nan 0.000 0.459 99 M N 2.854 122.425 119.600 -0.048 0.000 2.291 99 M HA 0.535 5.014 4.480 -0.001 0.000 0.324 99 M C 0.507 176.775 176.300 -0.052 0.000 1.148 99 M CA -0.502 54.760 55.300 -0.063 0.000 1.104 99 M CB 1.400 33.965 32.600 -0.057 0.000 1.483 99 M HN 0.734 nan 8.290 nan 0.000 0.467 100 T N -1.528 112.988 114.554 -0.064 0.000 2.942 100 T HA 0.671 5.021 4.350 -0.001 0.000 0.327 100 T C -1.629 173.033 174.700 -0.062 0.000 1.360 100 T CA -0.939 61.127 62.100 -0.055 0.000 1.055 100 T CB 2.367 71.202 68.868 -0.056 0.000 1.261 100 T HN 0.721 nan 8.240 nan 0.000 0.485 101 D N -0.311 120.058 120.400 -0.052 0.000 2.653 101 D HA 0.459 5.099 4.640 -0.001 0.000 0.258 101 D C -0.149 176.139 176.300 -0.019 0.000 1.252 101 D CA -0.687 53.279 54.000 -0.056 0.000 0.777 101 D CB 1.515 42.268 40.800 -0.077 0.000 1.339 101 D HN 0.398 nan 8.370 nan 0.000 0.422 102 F N 1.295 121.130 119.950 -0.191 0.000 2.163 102 F HA 0.336 4.862 4.527 -0.001 0.000 0.297 102 F C 0.195 175.923 175.800 -0.121 0.000 1.094 102 F CA 0.867 58.768 58.000 -0.165 0.000 1.290 102 F CB 0.179 39.036 39.000 -0.238 0.000 1.017 102 F HN 0.254 nan 8.300 nan 0.000 0.483 103 L N 1.112 122.295 121.223 -0.066 0.000 2.305 103 L HA 0.166 4.505 4.340 -0.001 0.000 0.281 103 L C 1.476 178.306 176.870 -0.067 0.000 1.085 103 L CA -0.149 54.641 54.840 -0.084 0.000 0.813 103 L CB 1.372 43.431 42.059 -0.001 0.000 1.157 103 L HN 0.118 nan 8.230 nan 0.000 0.436 104 E N 2.525 122.685 120.200 -0.066 0.000 2.110 104 E HA -0.174 4.175 4.350 -0.001 0.000 0.193 104 E C 1.645 178.260 176.600 0.026 0.000 0.988 104 E CA 1.594 57.978 56.400 -0.027 0.000 0.804 104 E CB 0.162 29.844 29.700 -0.030 0.000 0.745 104 E HN 0.605 nan 8.360 nan 0.000 0.458 105 V N -0.626 119.323 119.914 0.058 0.000 2.568 105 V HA -0.246 3.873 4.120 -0.001 0.000 0.253 105 V C 1.730 177.898 176.094 0.124 0.000 1.072 105 V CA 2.213 64.574 62.300 0.103 0.000 1.084 105 V CB -0.995 30.916 31.823 0.146 0.000 0.676 105 V HN 0.232 nan 8.190 nan 0.000 0.469 106 N N 0.354 119.116 118.700 0.103 0.000 2.207 106 N HA -0.028 4.712 4.740 -0.001 0.000 0.182 106 N C 2.081 177.639 175.510 0.081 0.000 1.020 106 N CA 1.033 54.147 53.050 0.107 0.000 0.858 106 N CB -0.163 38.345 38.487 0.035 0.000 0.991 106 N HN 0.456 nan 8.380 nan 0.000 0.427 107 R N 0.988 121.515 120.500 0.045 0.000 2.091 107 R HA -0.136 4.203 4.340 -0.001 0.000 0.238 107 R C 2.021 178.365 176.300 0.073 0.000 1.136 107 R CA 1.165 57.291 56.100 0.042 0.000 0.959 107 R CB -0.292 30.016 30.300 0.013 0.000 0.856 107 R HN 0.415 nan 8.270 nan 0.000 0.437 108 Q N 0.158 120.004 119.800 0.078 0.000 2.170 108 Q HA -0.204 4.136 4.340 -0.001 0.000 0.203 108 Q C 1.917 177.995 176.000 0.131 0.000 0.976 108 Q CA 1.307 57.166 55.803 0.093 0.000 0.858 108 Q CB 0.035 28.823 28.738 0.084 0.000 0.907 108 Q HN 0.209 nan 8.270 nan 0.000 0.433 109 E N 0.805 121.095 120.200 0.150 0.000 2.047 109 E HA -0.120 4.229 4.350 -0.001 0.000 0.191 109 E C 1.802 178.546 176.600 0.241 0.000 0.987 109 E CA 0.884 57.403 56.400 0.197 0.000 0.799 109 E CB -0.180 29.643 29.700 0.205 0.000 0.752 109 E HN 0.271 nan 8.360 nan 0.000 0.449 110 L N -0.406 120.936 121.223 0.198 0.000 2.042 110 L HA -0.134 4.205 4.340 -0.001 0.000 0.210 110 L C 2.496 179.521 176.870 0.259 0.000 1.076 110 L CA 1.387 56.359 54.840 0.221 0.000 0.749 110 L CB -0.965 41.167 42.059 0.122 0.000 0.893 110 L HN 0.312 nan 8.230 nan 0.000 0.432 111 G N -0.147 108.759 108.800 0.177 0.000 2.469 111 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.220 111 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.220 111 G C 1.763 176.759 174.900 0.161 0.000 1.136 111 G CA 0.646 45.833 45.100 0.145 0.000 0.759 111 G HN 0.325 nan 8.290 nan 0.000 0.562 112 R N -1.492 119.125 120.500 0.195 0.000 2.115 112 R HA -0.038 4.302 4.340 -0.001 0.000 0.226 112 R C 2.234 178.682 176.300 0.247 0.000 1.100 112 R CA 1.102 57.318 56.100 0.193 0.000 0.980 112 R CB -0.302 30.118 30.300 0.200 0.000 0.875 112 R HN 0.558 nan 8.270 nan 0.000 0.445 113 W N 1.238 122.630 121.300 0.154 0.000 2.441 113 W HA -0.019 4.641 4.660 -0.001 0.000 0.302 113 W C 1.538 178.136 176.519 0.131 0.000 1.191 113 W CA 0.905 58.361 57.345 0.184 0.000 1.327 113 W CB -0.229 29.391 29.460 0.266 0.000 1.128 113 W HN -0.090 nan 8.180 nan 0.000 0.522 114 L N 0.405 121.776 121.223 0.247 0.000 2.051 114 L HA -0.315 4.025 4.340 -0.001 0.000 0.214 114 L C 2.298 179.109 176.870 -0.098 0.000 1.076 114 L CA 1.734 56.592 54.840 0.031 0.000 0.758 114 L CB -0.917 41.220 42.059 0.130 0.000 0.890 114 L HN 0.088 nan 8.230 nan 0.000 0.433 115 Q N -0.440 119.343 119.800 -0.028 0.000 2.444 115 Q HA -0.104 4.236 4.340 -0.001 0.000 0.206 115 Q C 0.167 176.122 176.000 -0.075 0.000 0.948 115 Q CA 0.041 55.822 55.803 -0.037 0.000 0.946 115 Q CB 0.236 28.981 28.738 0.012 0.000 1.027 115 Q HN 0.278 nan 8.270 nan 0.000 0.513 116 E N 1.186 121.295 120.200 -0.151 0.000 2.440 116 E HA -0.219 4.131 4.350 -0.001 0.000 0.246 116 E C -1.187 175.383 176.600 -0.049 0.000 1.165 116 E CA 0.052 56.354 56.400 -0.163 0.000 0.726 116 E CB -0.603 28.998 29.700 -0.165 0.000 1.271 116 E HN 0.442 nan 8.360 nan 0.000 0.397 117 E N -0.539 119.663 120.200 0.003 0.000 2.373 117 E HA 0.055 4.404 4.350 -0.001 0.000 0.267 117 E C -1.620 175.014 176.600 0.058 0.000 1.032 117 E CA -1.379 55.043 56.400 0.037 0.000 0.889 117 E CB 0.587 30.323 29.700 0.060 0.000 0.984 117 E HN 0.099 nan 8.360 nan 0.000 0.425 118 P HA -0.085 nan 4.420 nan 0.000 0.221 118 P C 1.273 178.609 177.300 0.061 0.000 1.150 118 P CA 0.823 63.953 63.100 0.050 0.000 0.800 118 P CB 0.166 31.888 31.700 0.035 0.000 0.787 119 G N -0.027 108.815 108.800 0.069 0.000 2.470 119 G HA2 -0.038 3.921 3.960 -0.001 0.000 0.220 119 G HA3 -0.038 3.921 3.960 -0.001 0.000 0.220 119 G C 0.771 175.744 174.900 0.122 0.000 1.121 119 G CA 0.499 45.648 45.100 0.082 0.000 0.766 119 G HN 0.471 nan 8.290 nan 0.000 0.553 120 A N -0.318 122.598 122.820 0.160 0.000 2.386 120 A HA 0.489 4.809 4.320 -0.001 0.000 0.246 120 A C -0.174 177.562 177.584 0.254 0.000 1.089 120 A CA -0.635 51.558 52.037 0.261 0.000 0.790 120 A CB 0.154 19.365 19.000 0.352 0.000 1.042 120 A HN 0.251 nan 8.150 nan 0.000 0.497 121 F N 0.949 120.994 119.950 0.158 0.000 2.518 121 F HA 0.236 4.763 4.527 -0.001 0.000 0.359 121 F C 0.695 176.478 175.800 -0.029 0.000 1.118 121 F CA 0.106 58.082 58.000 -0.040 0.000 1.287 121 F CB 0.443 39.312 39.000 -0.220 0.000 1.132 121 F HN 0.619 nan 8.300 nan 0.000 0.587 122 N N 5.205 123.382 118.700 -0.871 0.000 2.462 122 N HA 0.081 4.820 4.740 -0.001 0.000 0.242 122 N C -0.603 174.598 175.510 -0.516 0.000 1.010 122 N CA -0.353 52.417 53.050 -0.467 0.000 0.939 122 N CB 0.093 38.325 38.487 -0.425 0.000 1.127 122 N HN 0.668 nan 8.380 nan 0.000 0.509 123 W N 1.838 123.213 121.300 0.125 0.000 3.316 123 W HA 0.102 4.761 4.660 -0.001 0.000 0.327 123 W C 2.020 178.633 176.519 0.157 0.000 1.232 123 W CA -0.190 57.274 57.345 0.199 0.000 1.805 123 W CB 0.156 29.674 29.460 0.097 0.000 1.090 123 W HN 0.650 nan 8.180 nan 0.000 0.654 124 S N 0.070 115.831 115.700 0.101 0.000 2.400 124 S HA -0.245 4.224 4.470 -0.001 0.000 0.232 124 S C 1.811 176.238 174.600 -0.289 0.000 1.025 124 S CA 1.085 59.100 58.200 -0.308 0.000 0.993 124 S CB -0.342 62.266 63.200 -0.988 0.000 0.808 124 S HN 0.115 nan 8.310 nan 0.000 0.478 125 M N 0.133 119.657 119.600 -0.125 0.000 2.229 125 M HA 0.024 4.503 4.480 -0.001 0.000 0.264 125 M C 1.851 178.128 176.300 -0.038 0.000 1.063 125 M CA 1.280 56.503 55.300 -0.128 0.000 1.114 125 M CB -1.486 31.004 32.600 -0.182 0.000 1.387 125 M HN 0.369 nan 8.290 nan 0.000 0.420 126 Y N 0.704 121.093 120.300 0.147 0.000 2.220 126 Y HA -0.068 4.481 4.550 -0.001 0.000 0.291 126 Y C 2.824 178.849 175.900 0.208 0.000 1.129 126 Y CA 1.380 59.614 58.100 0.223 0.000 1.161 126 Y CB -0.832 37.836 38.460 0.348 0.000 0.997 126 Y HN 0.223 nan 8.280 nan 0.000 0.522 127 S N 0.163 116.078 115.700 0.358 0.000 2.359 127 S HA -0.304 4.165 4.470 -0.001 0.000 0.223 127 S C 1.900 176.662 174.600 0.271 0.000 1.039 127 S CA 1.800 60.192 58.200 0.321 0.000 1.042 127 S CB -0.565 62.889 63.200 0.425 0.000 0.915 127 S HN 0.517 nan 8.310 nan 0.000 0.439 128 Q N -0.046 119.850 119.800 0.161 0.000 2.061 128 Q HA -0.212 4.128 4.340 -0.001 0.000 0.204 128 Q C 2.162 178.238 176.000 0.127 0.000 0.984 128 Q CA 1.876 57.762 55.803 0.139 0.000 0.846 128 Q CB -0.302 28.422 28.738 -0.024 0.000 0.902 128 Q HN 0.630 nan 8.270 nan 0.000 0.421 129 H N -0.080 119.013 119.070 0.038 0.000 2.353 129 H HA -0.041 4.515 4.556 -0.001 0.000 0.300 129 H C 1.898 177.262 175.328 0.060 0.000 1.090 129 H CA 1.534 57.595 56.048 0.022 0.000 1.327 129 H CB -0.063 29.676 29.762 -0.038 0.000 1.383 129 H HN 0.314 nan 8.280 nan 0.000 0.508 130 A N -0.450 122.483 122.820 0.188 0.000 1.902 130 A HA -0.199 4.121 4.320 -0.001 0.000 0.217 130 A C 2.658 180.285 177.584 0.071 0.000 1.181 130 A CA 1.515 53.631 52.037 0.131 0.000 0.623 130 A CB -1.197 17.899 19.000 0.160 0.000 0.818 130 A HN 0.630 nan 8.150 nan 0.000 0.443 131 C N -1.468 117.888 119.300 0.092 0.000 2.425 131 C HA -0.072 4.388 4.460 -0.001 0.000 0.277 131 C C 2.510 177.510 174.990 0.017 0.000 1.280 131 C CA 1.160 60.222 59.018 0.074 0.000 1.744 131 C CB -1.390 26.426 27.740 0.128 0.000 1.989 131 C HN 0.645 nan 8.230 nan 0.000 0.491 132 L N 1.591 122.793 121.223 -0.034 0.000 2.093 132 L HA -0.038 4.301 4.340 -0.001 0.000 0.208 132 L C 2.216 179.017 176.870 -0.115 0.000 1.085 132 L CA 1.795 56.573 54.840 -0.103 0.000 0.755 132 L CB -0.613 41.312 42.059 -0.223 0.000 0.904 132 L HN 0.500 nan 8.230 nan 0.000 0.435 133 I N -4.453 116.046 120.570 -0.119 0.000 2.852 133 I HA -0.043 4.127 4.170 -0.001 0.000 0.264 133 I C 1.757 177.856 176.117 -0.029 0.000 1.179 133 I CA 0.755 62.008 61.300 -0.079 0.000 1.480 133 I CB -0.539 37.423 38.000 -0.064 0.000 1.111 133 I HN 0.200 nan 8.210 nan 0.000 0.441 134 E N 1.864 122.061 120.200 -0.006 0.000 2.274 134 E HA 0.010 4.360 4.350 -0.001 0.000 0.194 134 E C 1.509 178.113 176.600 0.007 0.000 0.996 134 E CA 0.738 57.146 56.400 0.014 0.000 0.840 134 E CB -0.146 29.575 29.700 0.034 0.000 0.772 134 E HN 0.773 nan 8.360 nan 0.000 0.491 135 G N 1.614 110.411 108.800 -0.003 0.000 2.198 135 G HA2 -0.283 3.677 3.960 -0.001 0.000 0.260 135 G HA3 -0.283 3.677 3.960 -0.001 0.000 0.260 135 G C 0.649 175.549 174.900 0.001 0.000 1.025 135 G CA 0.553 45.650 45.100 -0.005 0.000 0.769 135 G HN 0.057 nan 8.290 nan 0.000 0.507 136 K N -0.116 120.286 120.400 0.004 0.000 2.399 136 K HA 0.401 4.720 4.320 -0.001 0.000 0.204 136 K C 1.777 178.378 176.600 0.001 0.000 1.023 136 K CA 0.266 56.554 56.287 0.000 0.000 1.127 136 K CB 0.195 32.693 32.500 -0.003 0.000 0.856 136 K HN 1.343 nan 8.250 nan 0.000 0.514 137 G N 1.853 110.656 108.800 0.005 0.000 2.166 137 G HA2 -0.350 3.610 3.960 -0.001 0.000 0.260 137 G HA3 -0.350 3.610 3.960 -0.001 0.000 0.260 137 G C 0.073 174.980 174.900 0.011 0.000 0.986 137 G CA 0.703 45.808 45.100 0.008 0.000 0.683 137 G HN 0.463 nan 8.290 nan 0.000 0.527 138 E N 0.350 120.560 120.200 0.016 0.000 2.392 138 E HA 0.369 4.719 4.350 -0.001 0.000 0.264 138 E C 1.410 178.034 176.600 0.040 0.000 1.024 138 E CA -0.193 56.218 56.400 0.018 0.000 0.903 138 E CB 0.215 29.927 29.700 0.021 0.000 0.963 138 E HN 0.669 nan 8.360 nan 0.000 0.432 139 C N 4.917 124.222 119.300 0.008 0.000 2.443 139 C HA 0.385 4.845 4.460 -0.001 0.000 0.369 139 C C 1.795 176.806 174.990 0.034 0.000 1.241 139 C CA -0.747 58.270 59.018 -0.001 0.000 2.413 139 C CB -0.206 27.468 27.740 -0.110 0.000 2.451 139 C HN 1.064 nan 8.230 nan 0.000 0.595 140 W N 0.790 122.123 121.300 0.055 0.000 2.418 140 W HA -0.013 4.647 4.660 -0.001 0.000 0.292 140 W C 1.495 178.068 176.519 0.090 0.000 1.213 140 W CA 1.165 58.562 57.345 0.086 0.000 1.283 140 W CB -1.330 28.198 29.460 0.114 0.000 1.119 140 W HN 0.744 nan 8.180 nan 0.000 0.542 141 Q N 1.341 120.782 119.800 -0.599 0.000 2.135 141 Q HA -0.185 4.155 4.340 -0.001 0.000 0.204 141 Q C 1.690 177.596 176.000 -0.156 0.000 0.981 141 Q CA 2.501 58.014 55.803 -0.484 0.000 0.856 141 Q CB -0.550 27.776 28.738 -0.687 0.000 0.902 141 Q HN 0.189 nan 8.270 nan 0.000 0.425 142 D N -0.228 120.099 120.400 -0.121 0.000 2.123 142 D HA -0.120 4.520 4.640 -0.001 0.000 0.200 142 D C 1.673 177.982 176.300 0.016 0.000 0.976 142 D CA 0.983 54.951 54.000 -0.053 0.000 0.831 142 D CB -0.137 40.631 40.800 -0.053 0.000 0.974 142 D HN 0.039 nan 8.370 nan 0.000 0.469 143 K N 1.487 121.931 120.400 0.073 0.000 2.020 143 K HA -0.170 4.150 4.320 -0.001 0.000 0.212 143 K C 1.749 178.451 176.600 0.169 0.000 1.050 143 K CA 1.503 57.865 56.287 0.125 0.000 0.929 143 K CB -0.228 32.385 32.500 0.189 0.000 0.714 143 K HN 0.134 nan 8.250 nan 0.000 0.443 144 E N -0.320 120.026 120.200 0.243 0.000 2.106 144 E HA -0.186 4.163 4.350 -0.001 0.000 0.192 144 E C 2.241 178.917 176.600 0.126 0.000 0.984 144 E CA 0.951 57.536 56.400 0.308 0.000 0.806 144 E CB -0.137 29.811 29.700 0.414 0.000 0.750 144 E HN 0.315 nan 8.360 nan 0.000 0.458 145 R N 1.286 121.810 120.500 0.040 0.000 2.075 145 R HA -0.176 4.164 4.340 -0.001 0.000 0.232 145 R C 2.362 178.663 176.300 0.001 0.000 1.126 145 R CA 1.528 57.615 56.100 -0.022 0.000 0.963 145 R CB -0.042 30.230 30.300 -0.047 0.000 0.858 145 R HN 0.130 nan 8.270 nan 0.000 0.435 146 Q N 0.237 120.050 119.800 0.022 0.000 2.084 146 Q HA -0.185 4.155 4.340 -0.001 0.000 0.202 146 Q C 2.047 178.076 176.000 0.049 0.000 0.978 146 Q CA 1.436 57.251 55.803 0.020 0.000 0.844 146 Q CB -0.061 28.681 28.738 0.007 0.000 0.898 146 Q HN 0.319 nan 8.270 nan 0.000 0.426 147 L N 1.039 122.324 121.223 0.104 0.000 2.017 147 L HA -0.162 4.178 4.340 -0.001 0.000 0.208 147 L C 2.201 179.172 176.870 0.168 0.000 1.073 147 L CA 1.830 56.763 54.840 0.155 0.000 0.745 147 L CB -0.478 41.743 42.059 0.270 0.000 0.894 147 L HN 0.143 nan 8.230 nan 0.000 0.432 148 R N -0.681 119.901 120.500 0.136 0.000 2.127 148 R HA -0.128 4.212 4.340 -0.001 0.000 0.238 148 R C 2.153 178.471 176.300 0.030 0.000 1.134 148 R CA 1.212 57.340 56.100 0.047 0.000 0.975 148 R CB -0.610 29.603 30.300 -0.146 0.000 0.865 148 R HN 0.525 nan 8.270 nan 0.000 0.447 149 A N 1.197 124.028 122.820 0.019 0.000 1.872 149 A HA -0.104 4.216 4.320 -0.001 0.000 0.214 149 A C 2.060 179.655 177.584 0.019 0.000 1.187 149 A CA 0.939 52.981 52.037 0.008 0.000 0.614 149 A CB -0.239 18.759 19.000 -0.004 0.000 0.826 149 A HN 0.168 nan 8.150 nan 0.000 0.442 150 R N -0.599 119.919 120.500 0.029 0.000 2.189 150 R HA 0.055 4.394 4.340 -0.001 0.000 0.218 150 R C -0.085 176.237 176.300 0.036 0.000 1.074 150 R CA 0.284 56.404 56.100 0.032 0.000 0.991 150 R CB -0.228 30.093 30.300 0.035 0.000 0.883 150 R HN 0.291 nan 8.270 nan 0.000 0.457 151 V N 2.961 122.903 119.914 0.047 0.000 2.403 151 V HA -0.022 4.098 4.120 -0.001 0.000 0.265 151 V C 0.823 176.938 176.094 0.034 0.000 1.034 151 V CA 0.661 62.986 62.300 0.043 0.000 1.036 151 V CB 0.971 32.839 31.823 0.076 0.000 1.032 151 V HN 0.168 nan 8.190 nan 0.000 0.478 152 K N 5.386 125.799 120.400 0.022 0.000 2.374 152 K HA 0.221 4.540 4.320 -0.001 0.000 0.196 152 K C 0.513 177.122 176.600 0.015 0.000 1.023 152 K CA 0.114 56.412 56.287 0.018 0.000 1.103 152 K CB 0.277 32.787 32.500 0.017 0.000 0.848 152 K HN 0.854 nan 8.250 nan 0.000 0.528 153 R N -2.145 118.363 120.500 0.013 0.000 3.197 153 R HA 0.276 4.615 4.340 -0.001 0.000 0.261 153 R C -1.688 174.614 176.300 0.004 0.000 1.015 153 R CA -0.684 55.421 56.100 0.009 0.000 0.949 153 R CB 0.544 30.846 30.300 0.003 0.000 1.256 153 R HN -0.211 nan 8.270 nan 0.000 0.514 154 V N 3.720 123.637 119.914 0.006 0.000 2.349 154 V HA 0.441 4.561 4.120 -0.001 0.000 0.284 154 V C -0.214 175.874 176.094 -0.010 0.000 1.014 154 V CA -0.588 61.712 62.300 -0.000 0.000 0.826 154 V CB 1.283 33.115 31.823 0.016 0.000 1.009 154 V HN 0.529 nan 8.190 nan 0.000 0.431 155 L N 6.047 127.257 121.223 -0.020 0.000 2.322 155 L HA 0.640 4.980 4.340 -0.001 0.000 0.269 155 L C -2.500 174.349 176.870 -0.035 0.000 1.012 155 L CA -2.197 52.628 54.840 -0.025 0.000 0.815 155 L CB 2.415 44.459 42.059 -0.024 0.000 1.295 155 L HN 0.348 nan 8.230 nan 0.000 0.438 156 P HA 0.308 nan 4.420 nan 0.000 0.271 156 P C -1.013 176.268 177.300 -0.032 0.000 1.216 156 P CA 0.060 63.126 63.100 -0.058 0.000 0.776 156 P CB 1.026 32.679 31.700 -0.078 0.000 0.881 157 I N 1.634 122.201 120.570 -0.006 0.000 2.827 157 I HA 0.451 4.620 4.170 -0.001 0.000 0.298 157 I C -1.711 174.473 176.117 0.112 0.000 1.235 157 I CA -0.708 60.603 61.300 0.019 0.000 1.021 157 I CB 2.486 40.476 38.000 -0.016 0.000 1.259 157 I HN 0.165 nan 8.210 nan 0.000 0.427 158 D N 5.629 126.078 120.400 0.082 0.000 2.542 158 D HA 0.209 4.848 4.640 -0.001 0.000 0.252 158 D C 0.583 176.853 176.300 -0.050 0.000 1.222 158 D CA -0.422 53.630 54.000 0.087 0.000 0.895 158 D CB 2.106 43.023 40.800 0.195 0.000 1.207 158 D HN 0.365 nan 8.370 nan 0.000 0.558 159 V N 2.475 122.275 119.914 -0.189 0.000 3.141 159 V HA -0.041 4.078 4.120 -0.001 0.000 0.265 159 V C 1.297 177.380 176.094 -0.019 0.000 1.126 159 V CA 1.040 63.244 62.300 -0.159 0.000 1.141 159 V CB -0.720 30.955 31.823 -0.246 0.000 0.743 159 V HN 0.522 nan 8.190 nan 0.000 0.492 160 H N -0.101 119.027 119.070 0.097 0.000 2.548 160 H HA 0.272 4.827 4.556 -0.001 0.000 0.268 160 H C 0.643 175.978 175.328 0.011 0.000 0.975 160 H CA 0.327 56.469 56.048 0.156 0.000 1.195 160 H CB 0.152 29.953 29.762 0.064 0.000 1.397 160 H HN 0.531 nan 8.280 nan 0.000 0.572 161 Q N 1.158 120.936 119.800 -0.036 0.000 2.261 161 Q HA 0.122 4.461 4.340 -0.001 0.000 0.252 161 Q C -1.680 173.989 176.000 -0.552 0.000 0.915 161 Q CA -1.961 53.717 55.803 -0.208 0.000 0.915 161 Q CB 1.236 29.928 28.738 -0.078 0.000 1.204 161 Q HN 0.104 nan 8.270 nan 0.000 0.421 162 P HA -0.170 nan 4.420 nan 0.000 0.217 162 P C -0.239 176.917 177.300 -0.239 0.000 1.148 162 P CA 1.489 64.278 63.100 -0.518 0.000 0.828 162 P CB 0.379 31.952 31.700 -0.212 0.000 0.783 163 Q N -1.200 118.501 119.800 -0.165 0.000 2.508 163 Q HA 0.194 4.533 4.340 -0.001 0.000 0.247 163 Q C -1.982 173.974 176.000 -0.073 0.000 1.047 163 Q CA -1.856 53.897 55.803 -0.084 0.000 0.783 163 Q CB 1.289 29.995 28.738 -0.054 0.000 1.172 163 Q HN 0.105 nan 8.270 nan 0.000 0.515 164 P HA -0.142 nan 4.420 nan 0.000 0.220 164 P C 0.532 177.818 177.300 -0.024 0.000 1.148 164 P CA 1.132 64.209 63.100 -0.040 0.000 0.803 164 P CB 0.354 32.040 31.700 -0.023 0.000 0.782 165 L N -2.483 118.725 121.223 -0.024 0.000 2.628 165 L HA 0.343 4.682 4.340 -0.001 0.000 0.229 165 L C 1.054 177.912 176.870 -0.020 0.000 1.137 165 L CA -0.109 54.719 54.840 -0.020 0.000 0.909 165 L CB -0.813 41.234 42.059 -0.019 0.000 1.137 165 L HN 0.068 nan 8.230 nan 0.000 0.470 166 G N 0.560 109.347 108.800 -0.022 0.000 2.796 166 G HA2 -0.071 3.889 3.960 -0.001 0.000 0.571 166 G HA3 -0.071 3.889 3.960 -0.001 0.000 0.571 166 G C -0.359 174.529 174.900 -0.019 0.000 1.370 166 G CA -0.477 44.611 45.100 -0.021 0.000 0.856 166 G HN 0.363 nan 8.290 nan 0.000 0.538 167 A N -0.495 122.315 122.820 -0.017 0.000 2.310 167 A HA 0.838 5.157 4.320 -0.001 0.000 0.299 167 A C 1.763 179.340 177.584 -0.011 0.000 1.147 167 A CA 1.375 53.404 52.037 -0.014 0.000 0.818 167 A CB 0.631 19.623 19.000 -0.013 0.000 1.096 167 A HN 2.934 nan 8.150 nan 0.000 0.495 168 G N 1.465 110.260 108.800 -0.009 0.000 2.203 168 G HA2 -0.178 3.782 3.960 -0.001 0.000 0.263 168 G HA3 -0.178 3.782 3.960 -0.001 0.000 0.263 168 G C 0.625 175.520 174.900 -0.007 0.000 1.012 168 G CA 0.999 46.095 45.100 -0.007 0.000 0.749 168 G HN 2.171 nan 8.290 nan 0.000 0.512 169 S N -0.263 115.431 115.700 -0.009 0.000 2.572 169 S HA 0.451 4.921 4.470 -0.001 0.000 0.267 169 S C -0.048 174.548 174.600 -0.007 0.000 1.361 169 S CA -0.035 58.160 58.200 -0.010 0.000 1.009 169 S CB 1.199 64.392 63.200 -0.012 0.000 0.888 169 S HN 0.067 nan 8.310 nan 0.000 0.553 170 P HA 0.103 nan 4.420 nan 0.000 0.215 170 P C 0.484 177.783 177.300 -0.002 0.000 1.157 170 P CA 1.348 64.446 63.100 -0.004 0.000 0.863 170 P CB -0.585 31.112 31.700 -0.004 0.000 0.787 171 A N 1.048 123.865 122.820 -0.004 0.000 2.598 171 A HA 0.076 4.396 4.320 -0.001 0.000 0.239 171 A C -1.999 175.587 177.584 0.003 0.000 1.032 171 A CA -0.379 51.656 52.037 -0.002 0.000 0.760 171 A CB -1.299 17.696 19.000 -0.008 0.000 0.946 171 A HN 0.125 nan 8.150 nan 0.000 0.512 172 P HA 0.320 nan 4.420 nan 0.000 0.269 172 P C -0.856 176.454 177.300 0.017 0.000 1.252 172 P CA 0.469 63.578 63.100 0.015 0.000 0.780 172 P CB 0.269 31.983 31.700 0.024 0.000 0.829 173 L N 5.681 126.912 121.223 0.013 0.000 2.354 173 L HA 0.610 4.949 4.340 -0.001 0.000 0.269 173 L C -1.691 175.188 176.870 0.016 0.000 1.005 173 L CA -2.049 52.800 54.840 0.013 0.000 0.819 173 L CB 1.808 43.870 42.059 0.006 0.000 1.311 173 L HN 0.247 nan 8.230 nan 0.000 0.423 174 P HA 0.391 nan 4.420 nan 0.000 0.284 174 P C -0.806 176.516 177.300 0.036 0.000 1.253 174 P CA -0.425 62.687 63.100 0.021 0.000 0.800 174 P CB 1.679 33.389 31.700 0.017 0.000 0.961 175 A N 2.006 124.848 122.820 0.036 0.000 2.366 175 A HA 0.114 4.433 4.320 -0.001 0.000 0.249 175 A C 1.070 178.707 177.584 0.088 0.000 1.084 175 A CA -0.232 51.837 52.037 0.053 0.000 0.794 175 A CB -0.043 18.970 19.000 0.023 0.000 1.034 175 A HN 0.620 nan 8.150 nan 0.000 0.491 176 D N -0.033 120.454 120.400 0.145 0.000 2.289 176 D HA 0.262 4.902 4.640 -0.001 0.000 0.207 176 D C 0.621 177.072 176.300 0.252 0.000 0.966 176 D CA 1.654 55.789 54.000 0.226 0.000 0.868 176 D CB 0.165 41.164 40.800 0.332 0.000 0.943 176 D HN 0.667 nan 8.370 nan 0.000 0.514 177 A N 0.196 123.089 122.820 0.122 0.000 2.587 177 A HA 0.673 4.993 4.320 -0.001 0.000 0.293 177 A C -1.510 176.036 177.584 -0.063 0.000 1.087 177 A CA -0.616 51.449 52.037 0.046 0.000 0.692 177 A CB 1.396 20.347 19.000 -0.082 0.000 1.291 177 A HN 0.038 nan 8.150 nan 0.000 0.407 178 L N 0.945 122.152 121.223 -0.027 0.000 2.381 178 L HA 0.719 5.059 4.340 -0.001 0.000 0.268 178 L C -0.963 175.855 176.870 -0.087 0.000 0.997 178 L CA -1.059 53.743 54.840 -0.064 0.000 0.818 178 L CB 2.058 44.106 42.059 -0.019 0.000 1.310 178 L HN 0.475 nan 8.230 nan 0.000 0.416 179 V N 1.129 120.973 119.914 -0.117 0.000 2.680 179 V HA 0.665 4.785 4.120 -0.001 0.000 0.309 179 V C -0.394 175.622 176.094 -0.129 0.000 1.052 179 V CA -0.457 61.774 62.300 -0.116 0.000 0.908 179 V CB 2.016 33.767 31.823 -0.120 0.000 1.001 179 V HN 0.776 nan 8.190 nan 0.000 0.431 180 S N 2.274 117.892 115.700 -0.136 0.000 2.592 180 S HA 0.779 5.249 4.470 -0.001 0.000 0.275 180 S C -0.997 173.505 174.600 -0.162 0.000 1.169 180 S CA 0.046 58.164 58.200 -0.136 0.000 0.958 180 S CB 1.368 64.496 63.200 -0.119 0.000 1.095 180 S HN 1.309 nan 8.310 nan 0.000 0.471 181 A N 3.177 125.909 122.820 -0.147 0.000 2.332 181 A HA 0.778 5.098 4.320 -0.001 0.000 0.300 181 A C -0.195 177.370 177.584 -0.032 0.000 1.153 181 A CA -0.552 51.357 52.037 -0.214 0.000 0.764 181 A CB -0.270 18.665 19.000 -0.109 0.000 1.174 181 A HN 1.443 nan 8.150 nan 0.000 0.467 182 F N 0.393 120.345 119.950 0.004 0.000 3.091 182 F HA -0.303 4.223 4.527 -0.001 0.000 0.288 182 F C 1.435 177.246 175.800 0.017 0.000 0.907 182 F CA 0.744 58.758 58.000 0.024 0.000 1.028 182 F CB -1.696 37.342 39.000 0.062 0.000 1.022 182 F HN 0.705 nan 8.300 nan 0.000 0.665 183 C N -0.129 119.236 119.300 0.109 0.000 2.877 183 C HA 0.178 4.638 4.460 -0.001 0.000 0.273 183 C C 2.594 177.615 174.990 0.052 0.000 1.717 183 C CA 0.848 59.886 59.018 0.032 0.000 1.786 183 C CB -1.039 26.666 27.740 -0.059 0.000 1.687 183 C HN 0.519 nan 8.230 nan 0.000 0.748 184 L N 2.208 123.437 121.223 0.009 0.000 2.010 184 L HA -0.196 4.143 4.340 -0.001 0.000 0.219 184 L C 2.751 179.765 176.870 0.241 0.000 1.077 184 L CA 2.604 57.421 54.840 -0.039 0.000 0.773 184 L CB -1.072 40.776 42.059 -0.353 0.000 0.892 184 L HN 0.650 nan 8.230 nan 0.000 0.436 185 E N 0.595 121.072 120.200 0.461 0.000 2.427 185 E HA -0.107 4.242 4.350 -0.001 0.000 0.196 185 E C 1.747 178.563 176.600 0.359 0.000 1.028 185 E CA 1.107 57.818 56.400 0.518 0.000 0.864 185 E CB 0.088 30.066 29.700 0.464 0.000 0.813 185 E HN 0.448 nan 8.360 nan 0.000 0.514 186 A N 1.297 124.311 122.820 0.323 0.000 2.195 186 A HA 0.154 4.474 4.320 -0.001 0.000 0.210 186 A C 1.942 179.774 177.584 0.413 0.000 1.165 186 A CA 0.679 52.947 52.037 0.386 0.000 0.806 186 A CB 0.130 19.350 19.000 0.367 0.000 0.847 186 A HN 0.259 nan 8.150 nan 0.000 0.482 187 V N -4.047 116.036 119.914 0.281 0.000 3.346 187 V HA 0.388 4.508 4.120 -0.001 0.000 0.309 187 V C 0.067 176.354 176.094 0.323 0.000 1.457 187 V CA 0.031 62.486 62.300 0.259 0.000 1.069 187 V CB 0.020 31.830 31.823 -0.022 0.000 0.944 187 V HN 0.110 nan 8.190 nan 0.000 0.449 188 S N 2.792 118.676 115.700 0.306 0.000 2.438 188 S HA 0.554 5.023 4.470 -0.001 0.000 0.316 188 S C -1.783 172.943 174.600 0.210 0.000 1.084 188 S CA -0.630 57.752 58.200 0.303 0.000 1.107 188 S CB 1.873 65.288 63.200 0.358 0.000 0.981 188 S HN 0.314 nan 8.310 nan 0.000 0.466 189 P HA -0.043 nan 4.420 nan 0.000 0.217 189 P C -0.174 177.180 177.300 0.090 0.000 1.150 189 P CA 1.247 64.400 63.100 0.089 0.000 0.832 189 P CB 0.028 31.747 31.700 0.033 0.000 0.787 190 D N -4.029 116.429 120.400 0.096 0.000 2.596 190 D HA 0.126 4.765 4.640 -0.001 0.000 0.262 190 D C 0.530 176.895 176.300 0.109 0.000 1.210 190 D CA -0.851 53.197 54.000 0.081 0.000 0.873 190 D CB -0.046 40.784 40.800 0.051 0.000 1.408 190 D HN -0.292 nan 8.370 nan 0.000 0.441 191 L N 0.822 122.084 121.223 0.066 0.000 2.043 191 L HA -0.050 4.289 4.340 -0.001 0.000 0.212 191 L C 2.135 179.084 176.870 0.131 0.000 1.075 191 L CA 2.728 57.607 54.840 0.065 0.000 0.752 191 L CB -1.148 40.907 42.059 -0.006 0.000 0.891 191 L HN 0.704 nan 8.230 nan 0.000 0.432 192 A N -2.296 120.576 122.820 0.087 0.000 1.969 192 A HA -0.180 4.139 4.320 -0.001 0.000 0.218 192 A C 2.510 180.145 177.584 0.086 0.000 1.169 192 A CA 1.719 53.801 52.037 0.075 0.000 0.635 192 A CB -0.861 18.166 19.000 0.044 0.000 0.810 192 A HN 0.497 nan 8.150 nan 0.000 0.445 193 S N -1.425 114.337 115.700 0.104 0.000 2.355 193 S HA -0.150 4.320 4.470 -0.001 0.000 0.222 193 S C 1.726 176.425 174.600 0.165 0.000 1.031 193 S CA 1.454 59.723 58.200 0.115 0.000 0.993 193 S CB -0.535 62.723 63.200 0.096 0.000 0.859 193 S HN 0.586 nan 8.310 nan 0.000 0.453 194 F N 2.271 122.255 119.950 0.058 0.000 2.063 194 F HA -0.256 4.271 4.527 -0.001 0.000 0.298 194 F C 2.500 178.297 175.800 -0.004 0.000 1.109 194 F CA 2.496 60.522 58.000 0.042 0.000 1.212 194 F CB -0.684 38.338 39.000 0.038 0.000 0.973 194 F HN 0.300 nan 8.300 nan 0.000 0.480 195 Q N 0.596 120.534 119.800 0.231 0.000 2.084 195 Q HA -0.170 4.170 4.340 -0.001 0.000 0.202 195 Q C 2.256 178.205 176.000 -0.086 0.000 0.978 195 Q CA 1.859 57.721 55.803 0.098 0.000 0.844 195 Q CB -0.300 28.507 28.738 0.115 0.000 0.898 195 Q HN 0.407 nan 8.270 nan 0.000 0.426 196 R N -0.415 120.015 120.500 -0.117 0.000 2.092 196 R HA -0.021 4.319 4.340 -0.001 0.000 0.231 196 R C 2.255 178.163 176.300 -0.653 0.000 1.119 196 R CA 1.046 56.950 56.100 -0.326 0.000 0.970 196 R CB -0.462 29.721 30.300 -0.196 0.000 0.864 196 R HN 0.353 nan 8.270 nan 0.000 0.440 197 A N 1.326 123.935 122.820 -0.351 0.000 1.933 197 A HA -0.145 4.174 4.320 -0.001 0.000 0.218 197 A C 2.078 179.485 177.584 -0.296 0.000 1.175 197 A CA 0.945 52.810 52.037 -0.286 0.000 0.628 197 A CB -0.362 18.512 19.000 -0.209 0.000 0.814 197 A HN 0.211 nan 8.150 nan 0.000 0.444 198 L N 0.114 121.129 121.223 -0.346 0.000 2.046 198 L HA -0.145 4.194 4.340 -0.001 0.000 0.208 198 L C 1.639 178.446 176.870 -0.106 0.000 1.077 198 L CA 2.368 57.060 54.840 -0.247 0.000 0.747 198 L CB -0.656 41.248 42.059 -0.258 0.000 0.896 198 L HN 0.331 nan 8.230 nan 0.000 0.432 199 D N -1.107 119.201 120.400 -0.153 0.000 2.097 199 D HA -0.210 4.429 4.640 -0.001 0.000 0.195 199 D C 1.991 178.289 176.300 -0.003 0.000 0.989 199 D CA 1.851 55.802 54.000 -0.083 0.000 0.827 199 D CB -0.310 40.416 40.800 -0.123 0.000 0.966 199 D HN 0.586 nan 8.370 nan 0.000 0.456 200 H N 0.726 119.782 119.070 -0.023 0.000 2.289 200 H HA -0.099 4.457 4.556 -0.001 0.000 0.296 200 H C 2.455 177.766 175.328 -0.029 0.000 1.091 200 H CA 1.285 57.317 56.048 -0.025 0.000 1.274 200 H CB -0.203 29.541 29.762 -0.031 0.000 1.364 200 H HN 0.234 nan 8.280 nan 0.000 0.490 201 I N -0.875 119.746 120.570 0.085 0.000 2.493 201 I HA -0.153 4.016 4.170 -0.001 0.000 0.254 201 I C 1.816 177.960 176.117 0.046 0.000 1.160 201 I CA 1.433 62.753 61.300 0.034 0.000 1.445 201 I CB -0.419 37.571 38.000 -0.017 0.000 1.086 201 I HN 0.059 nan 8.210 nan 0.000 0.433 202 T N 1.421 116.013 114.554 0.063 0.000 2.833 202 T HA -0.170 4.179 4.350 -0.001 0.000 0.269 202 T C 1.988 176.692 174.700 0.007 0.000 1.054 202 T CA 2.283 64.419 62.100 0.061 0.000 1.135 202 T CB -0.658 68.224 68.868 0.023 0.000 0.869 202 T HN 0.747 nan 8.240 nan 0.000 0.466 203 T N 1.319 115.883 114.554 0.017 0.000 2.881 203 T HA -0.013 4.336 4.350 -0.001 0.000 0.270 203 T C 1.873 176.576 174.700 0.004 0.000 1.068 203 T CA 0.828 62.931 62.100 0.006 0.000 1.131 203 T CB -0.725 68.155 68.868 0.019 0.000 0.871 203 T HN 0.378 nan 8.240 nan 0.000 0.479 204 L N -0.359 120.871 121.223 0.012 0.000 2.376 204 L HA 0.298 4.637 4.340 -0.001 0.000 0.219 204 L C 0.901 177.780 176.870 0.015 0.000 1.133 204 L CA -0.003 54.842 54.840 0.009 0.000 0.816 204 L CB -0.451 41.611 42.059 0.005 0.000 0.933 204 L HN 0.274 nan 8.230 nan 0.000 0.449 205 L N 1.158 122.392 121.223 0.018 0.000 2.282 205 L HA 0.320 4.659 4.340 -0.001 0.000 0.288 205 L C 0.563 177.437 176.870 0.006 0.000 1.033 205 L CA -0.487 54.370 54.840 0.029 0.000 0.807 205 L CB 1.034 43.128 42.059 0.059 0.000 1.209 205 L HN 0.151 nan 8.230 nan 0.000 0.423 206 R N 4.771 125.285 120.500 0.023 0.000 2.694 206 R HA 0.423 4.763 4.340 -0.001 0.000 0.268 206 R C -2.411 173.881 176.300 -0.013 0.000 1.061 206 R CA -1.310 54.796 56.100 0.010 0.000 1.133 206 R CB -0.503 29.818 30.300 0.034 0.000 1.020 206 R HN 0.420 nan 8.270 nan 0.000 0.475 207 P HA 0.055 nan 4.420 nan 0.000 0.268 207 P C 0.406 177.681 177.300 -0.041 0.000 1.205 207 P CA 0.993 64.058 63.100 -0.058 0.000 0.771 207 P CB 0.932 32.601 31.700 -0.050 0.000 0.858 208 G N 1.492 110.248 108.800 -0.073 0.000 2.205 208 G HA2 -0.190 3.770 3.960 -0.001 0.000 0.261 208 G HA3 -0.190 3.770 3.960 -0.001 0.000 0.261 208 G C 0.662 175.505 174.900 -0.095 0.000 0.980 208 G CA -0.007 45.049 45.100 -0.073 0.000 0.632 208 G HN 0.897 nan 8.290 nan 0.000 0.533 209 G N -0.843 107.934 108.800 -0.038 0.000 2.616 209 G HA2 0.535 4.494 3.960 -0.001 0.000 0.268 209 G HA3 0.535 4.494 3.960 -0.001 0.000 0.268 209 G C -0.373 174.504 174.900 -0.038 0.000 1.213 209 G CA -0.328 44.804 45.100 0.053 0.000 0.926 209 G HN 0.483 nan 8.290 nan 0.000 0.523 210 H N -0.709 118.490 119.070 0.215 0.000 2.495 210 H HA 0.387 4.943 4.556 -0.001 0.000 0.348 210 H C -0.964 174.470 175.328 0.178 0.000 1.113 210 H CA -0.558 55.647 56.048 0.261 0.000 1.195 210 H CB 2.402 32.374 29.762 0.350 0.000 1.521 210 H HN 0.293 nan 8.280 nan 0.000 0.509 211 L N 3.822 125.193 121.223 0.246 0.000 2.313 211 L HA 0.364 4.703 4.340 -0.001 0.000 0.283 211 L C -1.347 175.512 176.870 -0.018 0.000 1.013 211 L CA -0.443 54.426 54.840 0.047 0.000 0.816 211 L CB 0.925 42.900 42.059 -0.140 0.000 1.236 211 L HN 0.475 nan 8.230 nan 0.000 0.419 212 L N 6.416 127.581 121.223 -0.097 0.000 2.295 212 L HA 0.478 4.817 4.340 -0.001 0.000 0.281 212 L C -1.071 175.666 176.870 -0.222 0.000 1.018 212 L CA -0.613 54.099 54.840 -0.212 0.000 0.841 212 L CB 1.568 43.527 42.059 -0.168 0.000 1.218 212 L HN 0.513 nan 8.230 nan 0.000 0.424 213 L N 5.360 126.400 121.223 -0.305 0.000 2.325 213 L HA 0.613 4.953 4.340 -0.001 0.000 0.281 213 L C -0.577 176.152 176.870 -0.236 0.000 1.004 213 L CA -0.011 54.718 54.840 -0.185 0.000 0.823 213 L CB 1.499 43.528 42.059 -0.049 0.000 1.236 213 L HN 0.369 nan 8.230 nan 0.000 0.415 214 I N 4.062 124.435 120.570 -0.329 0.000 2.493 214 I HA 0.849 5.019 4.170 -0.001 0.000 0.298 214 I C 0.406 175.859 176.117 -1.105 0.000 0.998 214 I CA -0.513 60.432 61.300 -0.592 0.000 1.137 214 I CB 1.974 39.727 38.000 -0.412 0.000 1.310 214 I HN 0.733 nan 8.210 nan 0.000 0.445 215 G N 2.944 110.731 108.800 -1.689 0.000 2.623 215 G HA2 0.649 4.608 3.960 -0.001 0.000 0.290 215 G HA3 0.649 4.608 3.960 -0.001 0.000 0.290 215 G C -1.757 172.838 174.900 -0.508 0.000 1.437 215 G CA -0.605 43.749 45.100 -1.243 0.000 0.798 215 G HN 0.755 nan 8.290 nan 0.000 0.488 216 A N -0.181 122.806 122.820 0.278 0.000 2.354 216 A HA 0.753 5.072 4.320 -0.001 0.000 0.269 216 A C -0.146 177.658 177.584 0.368 0.000 1.109 216 A CA -0.228 52.034 52.037 0.374 0.000 0.800 216 A CB 0.386 19.568 19.000 0.304 0.000 1.045 216 A HN 0.677 nan 8.150 nan 0.000 0.489 217 L N 1.767 123.157 121.223 0.278 0.000 2.307 217 L HA 0.390 4.729 4.340 -0.001 0.000 0.284 217 L C -0.008 176.919 176.870 0.094 0.000 1.023 217 L CA -0.536 54.430 54.840 0.210 0.000 0.810 217 L CB 1.244 43.416 42.059 0.190 0.000 1.231 217 L HN 0.813 nan 8.230 nan 0.000 0.423 218 E N 1.174 121.407 120.200 0.055 0.000 2.269 218 E HA -0.247 4.102 4.350 -0.001 0.000 0.223 218 E C -0.252 176.358 176.600 0.016 0.000 1.244 218 E CA 0.820 57.233 56.400 0.023 0.000 0.713 218 E CB -1.034 28.670 29.700 0.007 0.000 1.178 218 E HN 0.675 nan 8.360 nan 0.000 0.370 219 E N -0.233 119.988 120.200 0.035 0.000 2.204 219 E HA 0.398 4.748 4.350 -0.001 0.000 0.276 219 E C 0.734 177.360 176.600 0.043 0.000 0.974 219 E CA 0.354 56.753 56.400 -0.002 0.000 0.815 219 E CB 0.834 30.543 29.700 0.015 0.000 1.119 219 E HN 0.114 nan 8.360 nan 0.000 0.393 220 S N 3.882 119.596 115.700 0.023 0.000 2.549 220 S HA 0.207 4.677 4.470 -0.001 0.000 0.225 220 S C -0.094 174.678 174.600 0.287 0.000 1.039 220 S CA -0.746 57.549 58.200 0.158 0.000 0.942 220 S CB 0.174 63.500 63.200 0.210 0.000 0.881 220 S HN 0.605 nan 8.310 nan 0.000 0.503 221 W N 0.558 121.932 121.300 0.124 0.000 3.146 221 W HA 0.675 5.335 4.660 -0.001 0.000 0.319 221 W C -2.068 174.578 176.519 0.211 0.000 1.258 221 W CA -1.679 55.736 57.345 0.116 0.000 1.189 221 W CB 0.202 29.678 29.460 0.027 0.000 1.412 221 W HN 0.158 nan 8.180 nan 0.000 0.567 222 Y N 0.047 120.511 120.300 0.273 0.000 2.597 222 Y HA 0.788 5.337 4.550 -0.001 0.000 0.340 222 Y C -1.618 174.478 175.900 0.326 0.000 1.097 222 Y CA -1.840 56.360 58.100 0.168 0.000 1.037 222 Y CB 1.410 39.899 38.460 0.048 0.000 1.305 222 Y HN 0.345 nan 8.280 nan 0.000 0.463 223 L N 2.963 124.358 121.223 0.286 0.000 2.295 223 L HA 0.805 5.144 4.340 -0.001 0.000 0.285 223 L C -0.056 176.859 176.870 0.076 0.000 1.035 223 L CA -1.078 53.830 54.840 0.114 0.000 0.806 223 L CB 1.881 44.042 42.059 0.169 0.000 1.214 223 L HN 0.945 nan 8.230 nan 0.000 0.426 224 A N 2.688 125.451 122.820 -0.095 0.000 3.214 224 A HA 0.682 5.001 4.320 -0.001 0.000 0.304 224 A C 0.585 178.049 177.584 -0.200 0.000 0.969 224 A CA 0.161 52.078 52.037 -0.200 0.000 0.986 224 A CB 0.079 18.710 19.000 -0.615 0.000 1.073 224 A HN 1.015 nan 8.150 nan 0.000 0.487 225 G N 0.454 109.197 108.800 -0.095 0.000 2.742 225 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.255 225 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.255 225 G C 0.815 175.682 174.900 -0.055 0.000 1.322 225 G CA 0.290 45.350 45.100 -0.068 0.000 0.967 225 G HN 0.292 nan 8.290 nan 0.000 0.556 226 E N 1.328 121.498 120.200 -0.049 0.000 2.072 226 E HA 0.206 4.555 4.350 -0.001 0.000 0.191 226 E C 1.930 178.492 176.600 -0.062 0.000 0.985 226 E CA 1.091 57.464 56.400 -0.044 0.000 0.801 226 E CB -0.671 29.014 29.700 -0.026 0.000 0.750 226 E HN 1.182 nan 8.360 nan 0.000 0.452 227 A N 2.137 124.914 122.820 -0.073 0.000 2.515 227 A HA 0.083 4.402 4.320 -0.001 0.000 0.263 227 A C 0.437 177.935 177.584 -0.144 0.000 1.096 227 A CA 0.161 52.136 52.037 -0.103 0.000 0.769 227 A CB -0.349 18.596 19.000 -0.092 0.000 1.040 227 A HN 0.087 nan 8.150 nan 0.000 0.505 228 R N 3.664 124.078 120.500 -0.143 0.000 2.332 228 R HA 0.508 4.847 4.340 -0.001 0.000 0.306 228 R C -1.336 174.867 176.300 -0.161 0.000 1.117 228 R CA -0.437 55.582 56.100 -0.135 0.000 1.108 228 R CB -0.071 30.145 30.300 -0.141 0.000 1.126 228 R HN 0.605 nan 8.270 nan 0.000 0.548 229 L N 1.772 122.817 121.223 -0.297 0.000 2.421 229 L HA 0.445 4.785 4.340 -0.001 0.000 0.263 229 L C 0.528 177.353 176.870 -0.074 0.000 1.122 229 L CA -0.473 54.177 54.840 -0.317 0.000 0.804 229 L CB 1.687 43.363 42.059 -0.637 0.000 1.150 229 L HN 0.401 nan 8.230 nan 0.000 0.457 230 T N 1.297 115.850 114.554 -0.002 0.000 2.767 230 T HA 0.601 4.951 4.350 -0.001 0.000 0.284 230 T C -0.461 174.354 174.700 0.192 0.000 0.973 230 T CA -0.336 61.835 62.100 0.118 0.000 0.996 230 T CB 1.043 69.957 68.868 0.077 0.000 0.927 230 T HN 0.260 nan 8.240 nan 0.000 0.456 231 V N 3.729 123.782 119.914 0.232 0.000 2.680 231 V HA 0.479 4.598 4.120 -0.001 0.000 0.309 231 V C 0.041 176.244 176.094 0.181 0.000 1.052 231 V CA -0.980 61.470 62.300 0.250 0.000 0.908 231 V CB 2.117 34.110 31.823 0.284 0.000 1.001 231 V HN 0.638 nan 8.190 nan 0.000 0.431 232 V N 6.875 126.891 119.914 0.170 0.000 2.427 232 V HA 0.364 4.483 4.120 -0.001 0.000 0.268 232 V C -1.974 174.162 176.094 0.071 0.000 1.046 232 V CA -1.729 60.636 62.300 0.108 0.000 0.970 232 V CB 1.448 33.330 31.823 0.099 0.000 1.001 232 V HN 0.830 nan 8.190 nan 0.000 0.476 233 P HA 0.146 nan 4.420 nan 0.000 0.269 233 P C -0.463 176.813 177.300 -0.039 0.000 1.252 233 P CA 0.355 63.468 63.100 0.023 0.000 0.780 233 P CB 0.871 32.586 31.700 0.026 0.000 0.829 234 V N 1.551 121.423 119.914 -0.070 0.000 2.994 234 V HA 0.822 4.941 4.120 -0.001 0.000 0.318 234 V C 0.201 176.218 176.094 -0.128 0.000 1.085 234 V CA -0.885 61.309 62.300 -0.178 0.000 0.998 234 V CB 1.657 33.242 31.823 -0.396 0.000 1.063 234 V HN 0.596 nan 8.190 nan 0.000 0.447 235 S N 0.334 115.933 115.700 -0.169 0.000 2.739 235 S HA 0.467 4.937 4.470 -0.001 0.000 0.306 235 S C 0.782 175.267 174.600 -0.191 0.000 1.115 235 S CA 0.115 58.241 58.200 -0.124 0.000 0.985 235 S CB 1.646 64.790 63.200 -0.094 0.000 1.133 235 S HN 0.973 nan 8.310 nan 0.000 0.541 236 E N 0.327 120.448 120.200 -0.132 0.000 2.058 236 E HA -0.205 4.144 4.350 -0.001 0.000 0.194 236 E C 1.373 177.872 176.600 -0.169 0.000 0.997 236 E CA 1.451 57.757 56.400 -0.158 0.000 0.801 236 E CB -0.087 29.584 29.700 -0.048 0.000 0.746 236 E HN 0.659 nan 8.360 nan 0.000 0.450 237 E N 0.726 120.857 120.200 -0.116 0.000 2.072 237 E HA -0.185 4.164 4.350 -0.001 0.000 0.191 237 E C 1.948 178.477 176.600 -0.119 0.000 0.985 237 E CA 0.981 57.324 56.400 -0.095 0.000 0.801 237 E CB -0.264 29.398 29.700 -0.064 0.000 0.750 237 E HN 0.419 nan 8.360 nan 0.000 0.452 238 E N 0.362 120.472 120.200 -0.150 0.000 2.130 238 E HA -0.150 4.199 4.350 -0.001 0.000 0.196 238 E C 2.154 178.624 176.600 -0.217 0.000 0.998 238 E CA 1.270 57.563 56.400 -0.178 0.000 0.806 238 E CB 0.002 29.567 29.700 -0.224 0.000 0.738 238 E HN 0.038 nan 8.360 nan 0.000 0.459 239 V N 0.915 120.643 119.914 -0.310 0.000 2.307 239 V HA -0.247 3.873 4.120 -0.001 0.000 0.245 239 V C 2.415 178.410 176.094 -0.164 0.000 1.045 239 V CA 1.875 63.980 62.300 -0.325 0.000 1.024 239 V CB -0.487 30.920 31.823 -0.694 0.000 0.651 239 V HN 0.203 nan 8.190 nan 0.000 0.449 240 R N 0.054 120.463 120.500 -0.152 0.000 2.083 240 R HA -0.240 4.099 4.340 -0.001 0.000 0.237 240 R C 2.374 178.646 176.300 -0.047 0.000 1.137 240 R CA 2.070 58.118 56.100 -0.087 0.000 0.951 240 R CB -0.246 30.012 30.300 -0.070 0.000 0.851 240 R HN 0.489 nan 8.270 nan 0.000 0.434 241 E N 0.475 120.646 120.200 -0.047 0.000 2.058 241 E HA -0.148 4.201 4.350 -0.001 0.000 0.194 241 E C 1.681 178.288 176.600 0.013 0.000 0.997 241 E CA 1.857 58.245 56.400 -0.020 0.000 0.801 241 E CB -0.326 29.358 29.700 -0.028 0.000 0.746 241 E HN 0.438 nan 8.360 nan 0.000 0.450 242 A N 0.330 123.170 122.820 0.032 0.000 1.902 242 A HA -0.148 4.172 4.320 -0.001 0.000 0.217 242 A C 2.394 180.037 177.584 0.099 0.000 1.181 242 A CA 1.524 53.623 52.037 0.104 0.000 0.623 242 A CB -0.766 18.389 19.000 0.259 0.000 0.818 242 A HN 0.335 nan 8.150 nan 0.000 0.443 243 L N -0.684 120.577 121.223 0.062 0.000 2.017 243 L HA -0.172 4.167 4.340 -0.001 0.000 0.208 243 L C 2.571 179.540 176.870 0.165 0.000 1.073 243 L CA 1.238 56.122 54.840 0.073 0.000 0.745 243 L CB -0.622 41.396 42.059 -0.068 0.000 0.894 243 L HN 0.249 nan 8.230 nan 0.000 0.432 244 V N -0.193 119.766 119.914 0.076 0.000 2.287 244 V HA -0.324 3.796 4.120 -0.001 0.000 0.248 244 V C 2.586 178.710 176.094 0.049 0.000 1.053 244 V CA 1.866 64.199 62.300 0.055 0.000 1.027 244 V CB -0.654 31.179 31.823 0.017 0.000 0.646 244 V HN 0.396 nan 8.190 nan 0.000 0.447 245 R N -0.156 120.371 120.500 0.046 0.000 2.159 245 R HA -0.111 4.229 4.340 -0.001 0.000 0.237 245 R C 2.272 178.590 176.300 0.030 0.000 1.131 245 R CA 1.538 57.657 56.100 0.031 0.000 0.982 245 R CB -0.300 30.020 30.300 0.032 0.000 0.868 245 R HN 0.423 nan 8.270 nan 0.000 0.453 246 S N -1.149 114.595 115.700 0.073 0.000 2.593 246 S HA 0.127 4.596 4.470 -0.001 0.000 0.217 246 S C 0.901 175.453 174.600 -0.081 0.000 0.966 246 S CA 0.671 58.900 58.200 0.049 0.000 0.914 246 S CB 1.128 64.439 63.200 0.185 0.000 0.776 246 S HN 0.654 nan 8.310 nan 0.000 0.523 247 G N 0.546 109.307 108.800 -0.065 0.000 2.145 247 G HA2 -0.211 3.749 3.960 -0.001 0.000 0.176 247 G HA3 -0.211 3.749 3.960 -0.001 0.000 0.176 247 G C -0.328 174.415 174.900 -0.263 0.000 1.013 247 G CA -0.571 44.428 45.100 -0.168 0.000 0.689 247 G HN 0.436 nan 8.290 nan 0.000 0.506 248 Y N -0.069 120.195 120.300 -0.061 0.000 2.419 248 Y HA 0.636 5.185 4.550 -0.001 0.000 0.328 248 Y C 0.721 176.566 175.900 -0.092 0.000 1.162 248 Y CA -0.733 57.319 58.100 -0.081 0.000 1.174 248 Y CB 1.358 39.772 38.460 -0.077 0.000 1.228 248 Y HN 0.082 nan 8.280 nan 0.000 0.473 249 K N 1.686 122.119 120.400 0.054 0.000 2.211 249 K HA 0.479 4.799 4.320 -0.001 0.000 0.275 249 K C -1.403 175.154 176.600 -0.073 0.000 1.024 249 K CA -0.513 55.755 56.287 -0.030 0.000 0.887 249 K CB 0.753 33.203 32.500 -0.085 0.000 1.084 249 K HN 0.501 nan 8.250 nan 0.000 0.463 250 V N 6.804 126.670 119.914 -0.080 0.000 2.415 250 V HA 0.091 4.211 4.120 -0.001 0.000 0.267 250 V C 1.250 177.234 176.094 -0.184 0.000 1.042 250 V CA -0.199 62.029 62.300 -0.121 0.000 1.000 250 V CB 0.704 32.481 31.823 -0.076 0.000 1.015 250 V HN 0.798 nan 8.190 nan 0.000 0.478 251 R N 2.372 122.674 120.500 -0.330 0.000 2.140 251 R HA 0.191 4.531 4.340 -0.001 0.000 0.213 251 R C 0.080 176.247 176.300 -0.221 0.000 1.059 251 R CA 0.410 56.231 56.100 -0.465 0.000 1.000 251 R CB 0.205 29.795 30.300 -1.182 0.000 0.910 251 R HN 0.747 nan 8.270 nan 0.000 0.455 252 D N -0.810 119.550 120.400 -0.066 0.000 2.803 252 D HA 0.357 4.997 4.640 -0.001 0.000 0.218 252 D C -2.026 174.348 176.300 0.123 0.000 1.245 252 D CA -0.557 53.522 54.000 0.132 0.000 0.821 252 D CB 1.430 42.461 40.800 0.384 0.000 1.626 252 D HN -0.186 nan 8.370 nan 0.000 0.487 253 L N 3.469 124.788 121.223 0.159 0.000 2.596 253 L HA 0.556 4.895 4.340 -0.001 0.000 0.265 253 L C -1.330 175.694 176.870 0.257 0.000 0.962 253 L CA -0.221 54.725 54.840 0.176 0.000 0.891 253 L CB 1.160 43.266 42.059 0.078 0.000 1.248 253 L HN 0.621 nan 8.230 nan 0.000 0.410 254 R N 1.911 122.654 120.500 0.404 0.000 2.888 254 R HA 0.948 5.287 4.340 -0.001 0.000 0.264 254 R C -1.139 175.507 176.300 0.577 0.000 1.045 254 R CA -0.873 55.497 56.100 0.450 0.000 0.962 254 R CB 1.994 32.577 30.300 0.471 0.000 1.210 254 R HN 0.396 nan 8.270 nan 0.000 0.479 255 T N 0.900 115.732 114.554 0.464 0.000 2.893 255 T HA 0.341 4.691 4.350 -0.001 0.000 0.293 255 T C -1.935 172.773 174.700 0.014 0.000 1.027 255 T CA -0.550 61.709 62.100 0.266 0.000 0.988 255 T CB 1.138 70.096 68.868 0.149 0.000 1.043 255 T HN 0.512 nan 8.240 nan 0.000 0.461 256 Y N 3.015 122.979 120.300 -0.560 0.000 2.364 256 Y HA 0.672 5.222 4.550 -0.001 0.000 0.340 256 Y C -0.941 174.715 175.900 -0.406 0.000 0.975 256 Y CA -1.176 56.424 58.100 -0.834 0.000 1.089 256 Y CB 0.707 38.070 38.460 -1.828 0.000 1.192 256 Y HN 0.584 nan 8.280 nan 0.000 0.454 257 I N 7.529 127.666 120.570 -0.722 0.000 2.325 257 I HA 0.148 4.317 4.170 -0.001 0.000 0.291 257 I C -0.097 175.607 176.117 -0.689 0.000 1.019 257 I CA -0.565 60.428 61.300 -0.511 0.000 1.302 257 I CB 1.018 38.820 38.000 -0.329 0.000 1.401 257 I HN 0.673 nan 8.210 nan 0.000 0.485 258 M N 10.474 129.867 119.600 -0.345 0.000 2.303 258 M HA 0.191 4.670 4.480 -0.001 0.000 0.350 258 M C -2.323 173.867 176.300 -0.183 0.000 1.518 258 M CA -1.186 53.998 55.300 -0.194 0.000 1.070 258 M CB -0.054 32.514 32.600 -0.053 0.000 1.910 258 M HN 0.167 nan 8.290 nan 0.000 0.458 259 P HA 0.221 nan 4.420 nan 0.000 0.274 259 P C -0.251 177.038 177.300 -0.019 0.000 1.231 259 P CA -0.183 62.870 63.100 -0.079 0.000 0.790 259 P CB 0.609 32.295 31.700 -0.023 0.000 0.951 260 A N 1.995 124.809 122.820 -0.011 0.000 1.917 260 A HA -0.291 4.029 4.320 -0.001 0.000 0.219 260 A C 2.123 179.718 177.584 0.018 0.000 1.182 260 A CA 1.804 53.840 52.037 -0.002 0.000 0.633 260 A CB -1.874 17.128 19.000 0.004 0.000 0.819 260 A HN 0.763 nan 8.150 nan 0.000 0.448 261 H N -0.283 118.767 119.070 -0.034 0.000 2.457 261 H HA 0.004 4.559 4.556 -0.001 0.000 0.297 261 H C 1.366 176.676 175.328 -0.030 0.000 1.092 261 H CA 1.610 57.642 56.048 -0.027 0.000 1.309 261 H CB -0.037 29.712 29.762 -0.021 0.000 1.382 261 H HN 0.453 nan 8.280 nan 0.000 0.535 262 L N 0.688 121.924 121.223 0.020 0.000 2.607 262 L HA 0.120 4.460 4.340 -0.001 0.000 0.228 262 L C 0.281 177.101 176.870 -0.083 0.000 1.123 262 L CA 0.036 54.857 54.840 -0.032 0.000 0.890 262 L CB 0.283 42.376 42.059 0.057 0.000 1.103 262 L HN 0.059 nan 8.230 nan 0.000 0.468 263 Q N 0.446 120.198 119.800 -0.081 0.000 2.361 263 Q HA 0.077 4.416 4.340 -0.001 0.000 0.250 263 Q C 0.943 176.888 176.000 -0.092 0.000 1.023 263 Q CA -0.020 55.730 55.803 -0.087 0.000 0.915 263 Q CB 0.862 29.560 28.738 -0.067 0.000 1.238 263 Q HN 0.169 nan 8.270 nan 0.000 0.451 264 T N -1.720 112.776 114.554 -0.097 0.000 3.044 264 T HA 0.318 4.668 4.350 -0.001 0.000 0.260 264 T C 1.196 175.879 174.700 -0.028 0.000 1.019 264 T CA 0.176 62.226 62.100 -0.084 0.000 0.921 264 T CB 0.590 69.393 68.868 -0.108 0.000 1.053 264 T HN 0.711 nan 8.240 nan 0.000 0.533 265 G N 1.449 110.248 108.800 -0.002 0.000 2.157 265 G HA2 -0.309 3.650 3.960 -0.001 0.000 0.239 265 G HA3 -0.309 3.650 3.960 -0.001 0.000 0.239 265 G C 0.866 175.876 174.900 0.184 0.000 0.982 265 G CA 0.450 45.621 45.100 0.118 0.000 0.650 265 G HN 1.310 nan 8.290 nan 0.000 0.527 266 V N -1.681 118.258 119.914 0.041 0.000 3.541 266 V HA 0.504 4.623 4.120 -0.001 0.000 0.267 266 V C 0.450 176.524 176.094 -0.033 0.000 1.213 266 V CA 1.435 63.778 62.300 0.071 0.000 1.149 266 V CB -0.366 31.443 31.823 -0.024 0.000 0.822 266 V HN 0.863 nan 8.190 nan 0.000 0.462 267 D N -0.870 119.287 120.400 -0.405 0.000 2.792 267 D HA 0.220 4.860 4.640 -0.001 0.000 0.335 267 D C -0.736 174.888 176.300 -1.126 0.000 1.353 267 D CA 0.190 53.563 54.000 -1.045 0.000 0.839 267 D CB 0.148 40.664 40.800 -0.473 0.000 1.396 267 D HN 0.118 nan 8.370 nan 0.000 0.479 268 D N -0.111 119.599 120.400 -1.150 0.000 2.593 268 D HA 0.154 4.793 4.640 -0.001 0.000 0.241 268 D C -0.103 176.013 176.300 -0.307 0.000 1.257 268 D CA -0.431 53.231 54.000 -0.564 0.000 0.828 268 D CB -0.047 40.509 40.800 -0.407 0.000 1.049 268 D HN 0.244 nan 8.370 nan 0.000 0.490 269 V N 1.259 121.005 119.914 -0.281 0.000 2.694 269 V HA -0.025 4.095 4.120 -0.001 0.000 0.306 269 V C 0.974 177.013 176.094 -0.092 0.000 1.054 269 V CA 0.410 62.624 62.300 -0.144 0.000 1.161 269 V CB 1.017 32.766 31.823 -0.123 0.000 0.916 269 V HN 0.087 nan 8.190 nan 0.000 0.490 270 K N 4.759 125.131 120.400 -0.047 0.000 2.335 270 K HA 0.380 4.699 4.320 -0.001 0.000 0.195 270 K C 0.522 177.096 176.600 -0.043 0.000 1.058 270 K CA 0.972 57.232 56.287 -0.045 0.000 0.988 270 K CB 0.795 33.276 32.500 -0.031 0.000 0.880 270 K HN 0.861 nan 8.250 nan 0.000 0.513 271 G N -0.073 108.729 108.800 0.004 0.000 2.495 271 G HA2 0.453 4.413 3.960 -0.001 0.000 0.294 271 G HA3 0.453 4.413 3.960 -0.001 0.000 0.294 271 G C -1.720 173.249 174.900 0.115 0.000 1.397 271 G CA -0.563 44.548 45.100 0.017 0.000 0.790 271 G HN -0.155 nan 8.290 nan 0.000 0.486 272 V N 0.189 120.176 119.914 0.121 0.000 2.876 272 V HA 0.765 4.885 4.120 -0.001 0.000 0.312 272 V C -0.759 175.458 176.094 0.206 0.000 1.085 272 V CA -0.725 61.676 62.300 0.168 0.000 0.945 272 V CB 1.523 33.462 31.823 0.193 0.000 1.017 272 V HN 0.934 nan 8.190 nan 0.000 0.428 273 F N 2.424 122.513 119.950 0.232 0.000 2.538 273 F HA 0.893 5.420 4.527 -0.001 0.000 0.325 273 F C -1.216 174.849 175.800 0.442 0.000 1.066 273 F CA -1.459 56.728 58.000 0.311 0.000 0.946 273 F CB 1.550 40.648 39.000 0.164 0.000 1.199 273 F HN 0.403 nan 8.300 nan 0.000 0.473 274 F N 2.151 122.399 119.950 0.495 0.000 2.529 274 F HA 0.826 5.353 4.527 -0.001 0.000 0.320 274 F C -1.366 174.608 175.800 0.289 0.000 1.118 274 F CA -1.064 57.072 58.000 0.227 0.000 0.915 274 F CB 1.588 40.600 39.000 0.020 0.000 1.161 274 F HN 0.937 nan 8.300 nan 0.000 0.445 275 A N 5.290 127.796 122.820 -0.524 0.000 2.356 275 A HA 0.590 4.909 4.320 -0.001 0.000 0.310 275 A C -2.386 174.812 177.584 -0.643 0.000 1.075 275 A CA -0.448 51.367 52.037 -0.371 0.000 0.746 275 A CB 0.624 19.579 19.000 -0.075 0.000 1.221 275 A HN 0.839 nan 8.150 nan 0.000 0.443 276 W N 3.327 124.292 121.300 -0.558 0.000 2.318 276 W HA 0.697 5.357 4.660 -0.001 0.000 0.315 276 W C -0.573 175.840 176.519 -0.176 0.000 1.033 276 W CA -1.182 55.948 57.345 -0.358 0.000 1.275 276 W CB 1.013 30.380 29.460 -0.155 0.000 1.250 276 W HN 0.972 nan 8.180 nan 0.000 0.421 277 A N 5.239 128.058 122.820 -0.002 0.000 2.435 277 A HA 0.688 5.007 4.320 -0.001 0.000 0.304 277 A C -1.484 176.112 177.584 0.021 0.000 1.064 277 A CA -0.770 51.178 52.037 -0.148 0.000 0.727 277 A CB 1.986 20.783 19.000 -0.339 0.000 1.284 277 A HN 0.615 nan 8.150 nan 0.000 0.415 278 Q N 1.371 121.175 119.800 0.006 0.000 2.330 278 Q HA 0.396 4.736 4.340 -0.001 0.000 0.269 278 Q C -0.754 175.263 176.000 0.028 0.000 1.022 278 Q CA -0.622 55.131 55.803 -0.083 0.000 0.796 278 Q CB 1.322 29.854 28.738 -0.343 0.000 1.271 278 Q HN 0.701 nan 8.270 nan 0.000 0.450 279 K N 3.096 123.474 120.400 -0.037 0.000 2.412 279 K HA 0.115 4.434 4.320 -0.001 0.000 0.284 279 K C -0.783 175.696 176.600 -0.203 0.000 1.046 279 K CA -0.248 55.870 56.287 -0.282 0.000 0.999 279 K CB 0.620 32.942 32.500 -0.297 0.000 0.941 279 K HN 0.467 nan 8.250 nan 0.000 0.474 280 V N 4.467 124.256 119.914 -0.207 0.000 2.485 280 V HA 0.186 4.306 4.120 -0.001 0.000 0.287 280 V C 0.887 176.910 176.094 -0.118 0.000 1.022 280 V CA 0.679 62.898 62.300 -0.135 0.000 1.067 280 V CB 0.583 32.337 31.823 -0.114 0.000 0.967 280 V HN 0.983 nan 8.190 nan 0.000 0.479 281 G N 0.000 108.748 108.800 -0.087 0.000 5.446 281 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 281 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 281 G CA 0.000 45.061 45.100 -0.065 0.000 0.502 281 G HN 0.000 nan 8.290 nan 0.000 0.925