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 3kqp_1_A DATA FIRST_RESID 24 DATA SEQUENCE ASAYQRFEPR AYLRNNYAPP RGDLCNPNGV GPWKLRCLAQ TFATGEVSGR DATA SEQUENCE TLIDIGSGPT VYQLLSACSH FEDITMTDFL EVNRQELGRW LQEEPGAFNW DATA SEQUENCE SMYSQHACLI EGKGECWQDK ERQLRARVKR VLPIDVHQPQ PLGAGSPAPL DATA SEQUENCE PADALVSAFC LEAVSPDLAS FQRALDHITT LLRPGGHLLL IGALEESWYL DATA SEQUENCE AGEARLTVVP VSEEEVREAL VRSGYKVRDL RTYIMPAHLQ TGVDDVKGVF DATA SEQUENCE FAWAQKV 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 24 A HA 0.000 nan 4.320 nan 0.000 0.244 24 A C 0.000 177.689 177.584 0.176 0.000 1.274 24 A CA 0.000 52.119 52.037 0.137 0.000 0.836 24 A CB 0.000 19.026 19.000 0.043 0.000 0.831 25 S N 0.797 116.570 115.700 0.122 0.000 2.488 25 S HA -0.057 4.414 4.470 0.001 0.000 0.246 25 S C 1.860 176.531 174.600 0.119 0.000 0.992 25 S CA 1.868 60.148 58.200 0.133 0.000 0.963 25 S CB -0.463 62.791 63.200 0.089 0.000 0.754 25 S HN 1.372 nan 8.310 nan 0.000 0.519 26 A N -0.485 122.376 122.820 0.068 0.000 2.019 26 A HA -0.053 4.267 4.320 0.001 0.000 0.219 26 A C 1.634 179.199 177.584 -0.032 0.000 1.164 26 A CA 1.151 53.173 52.037 -0.026 0.000 0.644 26 A CB -0.789 18.137 19.000 -0.125 0.000 0.805 26 A HN 0.701 nan 8.150 nan 0.000 0.449 27 Y N -0.193 120.175 120.300 0.112 0.000 2.616 27 Y HA -0.079 4.472 4.550 0.001 0.000 0.296 27 Y C 2.258 178.283 175.900 0.208 0.000 1.154 27 Y CA 0.959 59.157 58.100 0.163 0.000 1.325 27 Y CB 0.251 38.767 38.460 0.093 0.000 1.007 27 Y HN 0.321 nan 8.280 nan 0.000 0.542 28 Q N -0.293 119.671 119.800 0.273 0.000 2.451 28 Q HA 0.037 4.377 4.340 0.001 0.000 0.206 28 Q C 1.429 177.530 176.000 0.168 0.000 0.947 28 Q CA 0.722 56.653 55.803 0.214 0.000 0.937 28 Q CB 0.130 28.966 28.738 0.164 0.000 1.025 28 Q HN 0.524 nan 8.270 nan 0.000 0.511 29 R N -0.804 119.785 120.500 0.147 0.000 2.362 29 R HA 0.148 4.489 4.340 0.001 0.000 0.227 29 R C 0.094 176.474 176.300 0.132 0.000 0.905 29 R CA -0.402 55.759 56.100 0.102 0.000 1.067 29 R CB 0.233 30.555 30.300 0.038 0.000 1.078 29 R HN 0.038 nan 8.270 nan 0.000 0.516 30 F N 3.339 123.315 119.950 0.042 0.000 2.571 30 F HA -0.065 4.462 4.527 0.001 0.000 0.390 30 F C 0.079 175.930 175.800 0.086 0.000 1.043 30 F CA 0.417 58.451 58.000 0.057 0.000 1.164 30 F CB 0.353 39.444 39.000 0.152 0.000 1.049 30 F HN -0.062 nan 8.300 nan 0.000 0.552 31 E N 8.691 128.789 120.200 -0.169 0.000 2.046 31 E HA 0.121 4.471 4.350 0.001 0.000 0.279 31 E C -1.823 174.720 176.600 -0.096 0.000 0.989 31 E CA -1.718 54.655 56.400 -0.045 0.000 0.798 31 E CB 1.059 30.733 29.700 -0.044 0.000 1.086 31 E HN 0.480 nan 8.360 nan 0.000 0.399 32 P HA -0.239 nan 4.420 nan 0.000 0.215 32 P C 1.173 178.572 177.300 0.165 0.000 1.163 32 P CA 1.192 64.463 63.100 0.284 0.000 0.894 32 P CB 0.271 32.138 31.700 0.279 0.000 0.791 33 R N -0.649 119.920 120.500 0.114 0.000 2.096 33 R HA -0.012 4.328 4.340 0.001 0.000 0.235 33 R C 2.223 178.559 176.300 0.061 0.000 1.127 33 R CA 1.671 57.829 56.100 0.095 0.000 0.968 33 R CB -1.858 28.502 30.300 0.100 0.000 0.861 33 R HN 0.196 nan 8.270 nan 0.000 0.440 34 A N 0.180 123.017 122.820 0.027 0.000 1.930 34 A HA -0.186 4.135 4.320 0.001 0.000 0.217 34 A C 2.094 179.685 177.584 0.011 0.000 1.175 34 A CA 1.100 53.138 52.037 0.001 0.000 0.627 34 A CB -0.684 18.295 19.000 -0.035 0.000 0.815 34 A HN 0.384 nan 8.150 nan 0.000 0.443 35 Y N 0.500 120.723 120.300 -0.128 0.000 2.200 35 Y HA -0.135 4.416 4.550 0.001 0.000 0.290 35 Y C 1.897 177.816 175.900 0.033 0.000 1.137 35 Y CA 1.777 59.845 58.100 -0.054 0.000 1.163 35 Y CB -0.319 38.110 38.460 -0.051 0.000 0.988 35 Y HN 0.208 nan 8.280 nan 0.000 0.518 36 L N 0.001 121.209 121.223 -0.025 0.000 2.046 36 L HA -0.235 4.105 4.340 0.001 0.000 0.208 36 L C 2.769 179.580 176.870 -0.097 0.000 1.077 36 L CA 1.865 56.583 54.840 -0.202 0.000 0.747 36 L CB -0.584 41.160 42.059 -0.525 0.000 0.896 36 L HN 0.150 nan 8.230 nan 0.000 0.432 37 R N 0.285 120.773 120.500 -0.020 0.000 2.080 37 R HA -0.183 4.158 4.340 0.001 0.000 0.236 37 R C 2.151 178.404 176.300 -0.077 0.000 1.137 37 R CA 1.923 58.024 56.100 0.002 0.000 0.943 37 R CB -0.155 30.154 30.300 0.016 0.000 0.846 37 R HN 0.361 nan 8.270 nan 0.000 0.431 38 N N 0.371 118.996 118.700 -0.125 0.000 2.223 38 N HA -0.135 4.605 4.740 0.001 0.000 0.185 38 N C 0.891 176.223 175.510 -0.296 0.000 1.016 38 N CA 1.248 54.200 53.050 -0.163 0.000 0.863 38 N CB -0.169 38.249 38.487 -0.115 0.000 0.983 38 N HN 0.376 nan 8.380 nan 0.000 0.429 39 N N -1.343 117.074 118.700 -0.472 0.000 2.382 39 N HA 0.089 4.830 4.740 0.001 0.000 0.200 39 N C 0.274 175.228 175.510 -0.925 0.000 1.122 39 N CA 0.244 52.812 53.050 -0.803 0.000 0.870 39 N CB 0.483 38.233 38.487 -1.228 0.000 1.176 39 N HN 0.263 nan 8.380 nan 0.000 0.474 40 Y N 0.323 120.486 120.300 -0.229 0.000 2.527 40 Y HA 0.511 5.061 4.550 0.001 0.000 0.247 40 Y C 0.651 176.601 175.900 0.084 0.000 1.138 40 Y CA -0.498 57.557 58.100 -0.074 0.000 1.228 40 Y CB 0.796 39.096 38.460 -0.267 0.000 1.252 40 Y HN -0.106 nan 8.280 nan 0.000 0.531 41 A N 0.672 123.548 122.820 0.092 0.000 2.281 41 A HA 0.648 4.968 4.320 0.001 0.000 0.329 41 A C -2.603 174.970 177.584 -0.019 0.000 1.122 41 A CA -1.923 50.148 52.037 0.057 0.000 0.850 41 A CB 0.240 19.267 19.000 0.045 0.000 1.207 41 A HN -0.124 nan 8.150 nan 0.000 0.495 42 P HA 0.043 nan 4.420 nan 0.000 0.266 42 P C -1.661 175.614 177.300 -0.042 0.000 1.193 42 P CA -0.472 62.603 63.100 -0.041 0.000 0.770 42 P CB 0.185 31.862 31.700 -0.037 0.000 0.836 43 P HA 0.030 nan 4.420 nan 0.000 0.221 43 P C 1.112 178.383 177.300 -0.048 0.000 1.155 43 P CA 1.237 64.328 63.100 -0.016 0.000 0.812 43 P CB 0.292 32.010 31.700 0.030 0.000 0.801 44 R N -0.169 120.265 120.500 -0.110 0.000 2.148 44 R HA 0.024 4.365 4.340 0.001 0.000 0.227 44 R C 2.345 178.557 176.300 -0.147 0.000 1.103 44 R CA 1.318 57.319 56.100 -0.167 0.000 0.983 44 R CB -0.843 29.294 30.300 -0.271 0.000 0.874 44 R HN 0.235 nan 8.270 nan 0.000 0.451 45 G N 0.559 109.301 108.800 -0.097 0.000 2.985 45 G HA2 -0.139 3.822 3.960 0.001 0.000 0.209 45 G HA3 -0.139 3.822 3.960 0.001 0.000 0.209 45 G C -0.273 174.550 174.900 -0.129 0.000 1.165 45 G CA -0.292 44.793 45.100 -0.025 0.000 0.776 45 G HN 0.187 nan 8.290 nan 0.000 0.541 46 D N 0.662 120.990 120.400 -0.121 0.000 2.344 46 D HA 0.168 4.809 4.640 0.001 0.000 0.253 46 D C 1.521 177.693 176.300 -0.212 0.000 1.255 46 D CA -0.246 53.669 54.000 -0.141 0.000 0.894 46 D CB 0.411 41.168 40.800 -0.072 0.000 1.067 46 D HN 0.040 nan 8.370 nan 0.000 0.492 47 L N 3.069 124.081 121.223 -0.352 0.000 2.558 47 L HA 0.021 4.362 4.340 0.001 0.000 0.225 47 L C 1.999 178.640 176.870 -0.382 0.000 1.128 47 L CA -0.221 54.270 54.840 -0.581 0.000 0.868 47 L CB -0.221 41.162 42.059 -1.125 0.000 1.006 47 L HN 0.558 nan 8.230 nan 0.000 0.454 48 C N -0.003 119.217 119.300 -0.134 0.000 2.425 48 C HA -0.107 4.354 4.460 0.001 0.000 0.277 48 C C 1.580 176.588 174.990 0.029 0.000 1.280 48 C CA 0.284 59.313 59.018 0.017 0.000 1.744 48 C CB -1.025 26.716 27.740 0.002 0.000 1.989 48 C HN 0.493 nan 8.230 nan 0.000 0.491 49 N N 0.867 119.564 118.700 -0.004 0.000 2.430 49 N HA 0.121 4.861 4.740 0.001 0.000 0.265 49 N C -1.798 173.739 175.510 0.045 0.000 1.100 49 N CA -1.445 51.620 53.050 0.024 0.000 0.961 49 N CB 1.343 39.845 38.487 0.025 0.000 1.075 49 N HN 0.161 nan 8.380 nan 0.000 0.478 50 P HA 0.040 nan 4.420 nan 0.000 0.225 50 P C 0.321 177.694 177.300 0.122 0.000 1.156 50 P CA 0.772 63.929 63.100 0.095 0.000 0.787 50 P CB 0.403 32.159 31.700 0.092 0.000 0.802 51 N N -0.372 118.408 118.700 0.134 0.000 2.398 51 N HA 0.035 4.776 4.740 0.001 0.000 0.188 51 N C 1.207 176.873 175.510 0.260 0.000 1.122 51 N CA 0.376 53.547 53.050 0.203 0.000 0.866 51 N CB -0.162 38.425 38.487 0.167 0.000 0.970 51 N HN 0.134 nan 8.380 nan 0.000 0.462 52 G N -0.050 108.843 108.800 0.156 0.000 2.651 52 G HA2 0.177 4.137 3.960 0.001 0.000 0.260 52 G HA3 0.177 4.137 3.960 0.001 0.000 0.260 52 G C 1.089 175.912 174.900 -0.129 0.000 1.216 52 G CA -0.496 44.661 45.100 0.094 0.000 0.913 52 G HN 0.042 nan 8.290 nan 0.000 0.535 53 V N 1.172 120.927 119.914 -0.265 0.000 2.591 53 V HA 0.030 4.151 4.120 0.001 0.000 0.249 53 V C 2.627 178.588 176.094 -0.222 0.000 1.053 53 V CA 2.704 64.665 62.300 -0.565 0.000 1.068 53 V CB -0.735 30.867 31.823 -0.368 0.000 0.689 53 V HN 0.844 nan 8.190 nan 0.000 0.462 54 G N 0.480 109.195 108.800 -0.143 0.000 2.511 54 G HA2 -0.197 3.763 3.960 0.001 0.000 0.216 54 G HA3 -0.197 3.763 3.960 0.001 0.000 0.216 54 G C -0.187 174.699 174.900 -0.023 0.000 1.218 54 G CA 1.221 46.285 45.100 -0.060 0.000 0.788 54 G HN 0.521 nan 8.290 nan 0.000 0.560 55 P HA -0.133 nan 4.420 nan 0.000 0.216 55 P C 1.302 178.624 177.300 0.037 0.000 1.150 55 P CA 1.090 64.183 63.100 -0.010 0.000 0.837 55 P CB -0.101 31.599 31.700 0.000 0.000 0.786 56 W N 1.529 122.724 121.300 -0.174 0.000 2.333 56 W HA -0.191 4.470 4.660 0.000 0.000 0.316 56 W C 2.098 178.540 176.519 -0.128 0.000 1.215 56 W CA 1.854 59.086 57.345 -0.188 0.000 1.278 56 W CB -0.518 28.682 29.460 -0.434 0.000 1.154 56 W HN -0.198 nan 8.180 nan 0.000 0.486 57 K N -0.095 120.423 120.400 0.197 0.000 2.020 57 K HA -0.233 4.087 4.320 0.001 0.000 0.212 57 K C 2.010 178.619 176.600 0.014 0.000 1.050 57 K CA 2.061 58.442 56.287 0.156 0.000 0.929 57 K CB -0.996 31.716 32.500 0.354 0.000 0.714 57 K HN 0.300 nan 8.250 nan 0.000 0.443 58 L N 0.534 121.806 121.223 0.082 0.000 2.083 58 L HA -0.182 4.158 4.340 0.001 0.000 0.209 58 L C 2.786 179.624 176.870 -0.053 0.000 1.083 58 L CA 1.138 56.032 54.840 0.090 0.000 0.752 58 L CB -0.386 41.763 42.059 0.150 0.000 0.899 58 L HN 0.215 nan 8.230 nan 0.000 0.433 59 R N -0.624 119.786 120.500 -0.150 0.000 2.073 59 R HA -0.187 4.153 4.340 0.001 0.000 0.234 59 R C 2.490 178.542 176.300 -0.414 0.000 1.134 59 R CA 2.011 57.970 56.100 -0.235 0.000 0.952 59 R CB -0.408 29.739 30.300 -0.255 0.000 0.850 59 R HN 0.407 nan 8.270 nan 0.000 0.433 60 C N 0.442 119.316 119.300 -0.711 0.000 2.413 60 C HA -0.098 4.362 4.460 0.001 0.000 0.276 60 C C 2.606 177.069 174.990 -0.878 0.000 1.236 60 C CA 0.620 58.956 59.018 -1.136 0.000 1.735 60 C CB -0.937 25.692 27.740 -1.852 0.000 2.031 60 C HN 0.497 nan 8.230 nan 0.000 0.474 61 L N 0.909 121.876 121.223 -0.426 0.000 2.012 61 L HA -0.190 4.151 4.340 0.001 0.000 0.210 61 L C 2.868 179.760 176.870 0.037 0.000 1.073 61 L CA 1.817 56.633 54.840 -0.040 0.000 0.748 61 L CB -0.756 41.388 42.059 0.142 0.000 0.891 61 L HN 0.366 nan 8.230 nan 0.000 0.431 62 A N -0.601 122.205 122.820 -0.022 0.000 1.873 62 A HA -0.232 4.088 4.320 0.001 0.000 0.215 62 A C 2.198 179.758 177.584 -0.041 0.000 1.186 62 A CA 1.447 53.501 52.037 0.028 0.000 0.616 62 A CB -0.507 18.498 19.000 0.009 0.000 0.823 62 A HN 0.454 nan 8.150 nan 0.000 0.442 63 Q N -0.698 119.012 119.800 -0.150 0.000 2.096 63 Q HA -0.148 4.192 4.340 0.001 0.000 0.204 63 Q C 2.196 178.059 176.000 -0.228 0.000 0.982 63 Q CA 2.110 57.813 55.803 -0.167 0.000 0.850 63 Q CB -0.507 28.106 28.738 -0.208 0.000 0.901 63 Q HN 0.680 nan 8.270 nan 0.000 0.422 64 T N 0.501 114.837 114.554 -0.363 0.000 2.708 64 T HA -0.136 4.215 4.350 0.001 0.000 0.266 64 T C 1.387 175.656 174.700 -0.717 0.000 1.037 64 T CA 1.280 62.995 62.100 -0.643 0.000 1.146 64 T CB -0.361 68.047 68.868 -0.766 0.000 0.865 64 T HN 0.208 nan 8.240 nan 0.000 0.435 65 F N 1.340 121.032 119.950 -0.429 0.000 2.325 65 F HA 0.149 4.677 4.527 0.001 0.000 0.299 65 F C 2.554 178.150 175.800 -0.339 0.000 1.090 65 F CA 0.448 58.132 58.000 -0.526 0.000 1.392 65 F CB -0.356 38.260 39.000 -0.640 0.000 1.053 65 F HN 0.123 nan 8.300 nan 0.000 0.521 66 A N -0.069 122.732 122.820 -0.032 0.000 2.119 66 A HA -0.142 4.179 4.320 0.001 0.000 0.217 66 A C 2.235 179.815 177.584 -0.006 0.000 1.153 66 A CA 1.672 53.726 52.037 0.028 0.000 0.692 66 A CB -1.289 17.720 19.000 0.014 0.000 0.799 66 A HN 0.406 nan 8.150 nan 0.000 0.458 67 T N -3.631 110.872 114.554 -0.085 0.000 2.881 67 T HA 0.208 4.558 4.350 0.001 0.000 0.270 67 T C 1.643 176.341 174.700 -0.004 0.000 1.068 67 T CA 1.437 63.510 62.100 -0.046 0.000 1.131 67 T CB -0.603 68.218 68.868 -0.077 0.000 0.871 67 T HN 1.696 nan 8.240 nan 0.000 0.479 68 G N 1.028 109.819 108.800 -0.015 0.000 2.162 68 G HA2 -0.269 3.691 3.960 0.001 0.000 0.260 68 G HA3 -0.269 3.691 3.960 0.001 0.000 0.260 68 G C 0.542 175.456 174.900 0.023 0.000 0.976 68 G CA 0.480 45.604 45.100 0.039 0.000 0.655 68 G HN 0.623 nan 8.290 nan 0.000 0.533 69 E N -1.026 119.157 120.200 -0.028 0.000 2.460 69 E HA 0.259 4.610 4.350 0.001 0.000 0.200 69 E C 0.471 176.998 176.600 -0.121 0.000 1.011 69 E CA 0.236 56.652 56.400 0.026 0.000 0.912 69 E CB 0.917 30.730 29.700 0.189 0.000 0.953 69 E HN 0.330 nan 8.360 nan 0.000 0.494 70 V N 2.434 122.187 119.914 -0.269 0.000 2.277 70 V HA 0.231 4.352 4.120 0.001 0.000 0.269 70 V C -0.316 175.841 176.094 0.104 0.000 1.036 70 V CA -0.365 61.790 62.300 -0.242 0.000 0.821 70 V CB 0.556 32.044 31.823 -0.558 0.000 1.052 70 V HN 0.133 nan 8.190 nan 0.000 0.462 71 S N 2.655 118.453 115.700 0.163 0.000 2.596 71 S HA 1.018 5.488 4.470 0.001 0.000 0.270 71 S C -0.253 174.323 174.600 -0.040 0.000 1.155 71 S CA -0.179 57.950 58.200 -0.119 0.000 0.827 71 S CB 2.441 65.609 63.200 -0.053 0.000 1.130 71 S HN 1.313 nan 8.310 nan 0.000 0.467 72 G N 0.462 109.067 108.800 -0.325 0.000 2.368 72 G HA2 0.360 4.320 3.960 0.001 0.000 0.269 72 G HA3 0.360 4.320 3.960 0.001 0.000 0.269 72 G C -0.399 174.480 174.900 -0.036 0.000 1.291 72 G CA -0.162 44.945 45.100 0.012 0.000 0.903 72 G HN 0.775 nan 8.290 nan 0.000 0.483 73 R N -0.924 119.692 120.500 0.194 0.000 2.167 73 R HA 0.318 4.659 4.340 0.001 0.000 0.195 73 R C 1.014 177.494 176.300 0.300 0.000 1.027 73 R CA 1.469 57.671 56.100 0.170 0.000 1.114 73 R CB 0.255 30.618 30.300 0.104 0.000 1.075 73 R HN 0.784 nan 8.270 nan 0.000 0.538 74 T N -0.956 113.788 114.554 0.316 0.000 2.856 74 T HA 0.568 4.918 4.350 0.001 0.000 0.283 74 T C -0.646 174.110 174.700 0.093 0.000 1.008 74 T CA -0.771 61.448 62.100 0.199 0.000 0.997 74 T CB 2.002 70.930 68.868 0.100 0.000 0.992 74 T HN 0.112 nan 8.240 nan 0.000 0.454 75 L N 2.886 124.067 121.223 -0.070 0.000 2.431 75 L HA 0.753 5.094 4.340 0.001 0.000 0.266 75 L C -1.700 175.075 176.870 -0.159 0.000 0.978 75 L CA -1.201 53.464 54.840 -0.292 0.000 0.822 75 L CB 1.591 43.265 42.059 -0.642 0.000 1.310 75 L HN 0.786 nan 8.230 nan 0.000 0.409 76 I N 3.257 123.742 120.570 -0.142 0.000 2.433 76 I HA 0.331 4.502 4.170 0.001 0.000 0.292 76 I C -1.075 174.973 176.117 -0.115 0.000 1.001 76 I CA -0.557 60.682 61.300 -0.102 0.000 1.119 76 I CB 1.860 39.821 38.000 -0.066 0.000 1.289 76 I HN 0.532 nan 8.210 nan 0.000 0.438 77 D N 7.221 127.553 120.400 -0.114 0.000 2.274 77 D HA 0.308 4.948 4.640 0.001 0.000 0.239 77 D C -0.535 175.701 176.300 -0.106 0.000 1.104 77 D CA -0.320 53.606 54.000 -0.124 0.000 0.840 77 D CB 0.930 41.641 40.800 -0.149 0.000 1.100 77 D HN 0.136 nan 8.370 nan 0.000 0.477 78 I N 3.433 123.942 120.570 -0.102 0.000 2.312 78 I HA 0.311 4.481 4.170 0.001 0.000 0.291 78 I C 1.421 177.480 176.117 -0.097 0.000 1.031 78 I CA -0.401 60.843 61.300 -0.094 0.000 1.293 78 I CB 0.260 38.204 38.000 -0.093 0.000 1.403 78 I HN 0.764 nan 8.210 nan 0.000 0.484 79 G N 4.635 113.377 108.800 -0.097 0.000 2.324 79 G HA2 -0.259 3.702 3.960 0.001 0.000 0.292 79 G HA3 -0.259 3.702 3.960 0.001 0.000 0.292 79 G C 0.912 175.757 174.900 -0.091 0.000 1.079 79 G CA 0.429 45.466 45.100 -0.104 0.000 1.026 79 G HN 0.616 nan 8.290 nan 0.000 0.506 80 S N -0.334 115.307 115.700 -0.098 0.000 2.419 80 S HA 0.190 4.661 4.470 0.001 0.000 0.235 80 S C 2.540 177.091 174.600 -0.081 0.000 1.019 80 S CA 1.510 59.642 58.200 -0.112 0.000 0.982 80 S CB -0.441 62.685 63.200 -0.123 0.000 0.789 80 S HN 2.426 nan 8.310 nan 0.000 0.490 81 G N 1.864 110.617 108.800 -0.079 0.000 2.574 81 G HA2 -0.271 3.689 3.960 0.001 0.000 0.282 81 G HA3 -0.271 3.689 3.960 0.001 0.000 0.282 81 G C -2.456 172.451 174.900 0.012 0.000 1.257 81 G CA 0.206 45.272 45.100 -0.057 0.000 0.956 81 G HN 0.387 nan 8.290 nan 0.000 0.560 82 P HA 0.254 nan 4.420 nan 0.000 0.259 82 P C 0.296 177.655 177.300 0.098 0.000 1.530 82 P CA 1.074 64.253 63.100 0.132 0.000 1.022 82 P CB 0.224 32.051 31.700 0.212 0.000 1.514 83 T N -2.927 111.590 114.554 -0.062 0.000 2.885 83 T HA 0.454 4.805 4.350 0.001 0.000 0.285 83 T C 0.754 174.970 174.700 -0.806 0.000 1.019 83 T CA -0.591 61.266 62.100 -0.404 0.000 1.010 83 T CB 1.977 70.671 68.868 -0.290 0.000 1.022 83 T HN -0.149 nan 8.240 nan 0.000 0.466 84 V N 0.297 119.295 119.914 -1.528 0.000 3.612 84 V HA 0.192 4.312 4.120 0.001 0.000 0.268 84 V C 1.930 177.397 176.094 -1.045 0.000 1.365 84 V CA 0.523 62.102 62.300 -1.201 0.000 1.044 84 V CB -1.697 29.290 31.823 -1.394 0.000 0.820 84 V HN 0.945 nan 8.190 nan 0.000 0.444 85 Y N 3.129 122.706 120.300 -1.206 0.000 2.228 85 Y HA -0.246 4.304 4.550 0.001 0.000 0.285 85 Y C 2.378 178.105 175.900 -0.288 0.000 1.178 85 Y CA 2.020 59.752 58.100 -0.614 0.000 1.202 85 Y CB -0.946 37.214 38.460 -0.501 0.000 0.974 85 Y HN 0.450 nan 8.280 nan 0.000 0.527 86 Q N 1.265 120.296 119.800 -1.281 0.000 2.500 86 Q HA -0.042 4.298 4.340 0.001 0.000 0.213 86 Q C 1.193 176.982 176.000 -0.351 0.000 0.974 86 Q CA 1.328 56.656 55.803 -0.793 0.000 0.918 86 Q CB -0.385 27.847 28.738 -0.843 0.000 0.980 86 Q HN 0.747 nan 8.270 nan 0.000 0.505 87 L N -0.106 120.908 121.223 -0.348 0.000 2.766 87 L HA 0.201 4.542 4.340 0.001 0.000 0.242 87 L C 1.861 178.631 176.870 -0.167 0.000 1.136 87 L CA -0.190 54.512 54.840 -0.229 0.000 0.933 87 L CB 0.058 41.982 42.059 -0.225 0.000 1.241 87 L HN 0.034 nan 8.230 nan 0.000 0.522 88 L N -0.354 120.792 121.223 -0.128 0.000 2.012 88 L HA -0.199 4.142 4.340 0.001 0.000 0.210 88 L C 2.519 179.367 176.870 -0.036 0.000 1.073 88 L CA 1.470 56.289 54.840 -0.034 0.000 0.748 88 L CB -0.358 41.730 42.059 0.049 0.000 0.891 88 L HN 0.217 nan 8.230 nan 0.000 0.431 89 S N -0.672 114.989 115.700 -0.065 0.000 2.414 89 S HA 0.005 4.476 4.470 0.001 0.000 0.227 89 S C 2.123 176.481 174.600 -0.403 0.000 1.022 89 S CA 0.806 58.940 58.200 -0.109 0.000 0.958 89 S CB -0.062 63.143 63.200 0.009 0.000 0.797 89 S HN 0.457 nan 8.310 nan 0.000 0.493 90 A N 1.200 123.646 122.820 -0.623 0.000 1.930 90 A HA -0.154 4.166 4.320 0.001 0.000 0.217 90 A C 2.447 179.886 177.584 -0.242 0.000 1.175 90 A CA 1.554 53.020 52.037 -0.952 0.000 0.627 90 A CB -1.380 17.301 19.000 -0.531 0.000 0.815 90 A HN 0.802 nan 8.150 nan 0.000 0.443 91 C N -0.108 119.118 119.300 -0.123 0.000 2.422 91 C HA 0.015 4.476 4.460 0.001 0.000 0.286 91 C C 2.538 177.526 174.990 -0.003 0.000 1.412 91 C CA 0.919 59.930 59.018 -0.012 0.000 1.786 91 C CB -1.797 25.939 27.740 -0.006 0.000 1.835 91 C HN 0.686 nan 8.230 nan 0.000 0.533 92 S N -1.128 114.540 115.700 -0.053 0.000 2.575 92 S HA 0.134 4.605 4.470 0.001 0.000 0.215 92 S C 0.774 175.142 174.600 -0.387 0.000 0.966 92 S CA 0.279 58.366 58.200 -0.189 0.000 0.911 92 S CB -0.827 62.232 63.200 -0.236 0.000 0.780 92 S HN 0.824 nan 8.310 nan 0.000 0.514 93 H N -0.362 118.618 119.070 -0.150 0.000 2.893 93 H HA 0.492 5.049 4.556 0.001 0.000 0.270 93 H C -1.055 173.859 175.328 -0.691 0.000 1.095 93 H CA -0.274 55.573 56.048 -0.335 0.000 1.186 93 H CB 0.385 29.980 29.762 -0.279 0.000 1.562 93 H HN 0.378 nan 8.280 nan 0.000 0.536 94 F N 0.570 120.539 119.950 0.031 0.000 2.585 94 F HA 0.184 4.712 4.527 0.001 0.000 0.319 94 F C 0.834 176.632 175.800 -0.003 0.000 1.165 94 F CA -0.979 57.037 58.000 0.027 0.000 0.949 94 F CB 1.778 40.798 39.000 0.034 0.000 1.218 94 F HN 0.103 nan 8.300 nan 0.000 0.453 95 E N 0.111 120.388 120.200 0.128 0.000 2.230 95 E HA -0.059 4.292 4.350 0.001 0.000 0.192 95 E C -0.179 176.470 176.600 0.081 0.000 0.987 95 E CA 0.576 57.018 56.400 0.070 0.000 0.841 95 E CB 0.562 30.281 29.700 0.032 0.000 0.783 95 E HN 0.409 nan 8.360 nan 0.000 0.481 96 D N 1.051 121.521 120.400 0.116 0.000 2.425 96 D HA 0.306 4.946 4.640 0.001 0.000 0.240 96 D C -0.965 175.380 176.300 0.076 0.000 1.080 96 D CA -0.495 53.553 54.000 0.081 0.000 0.836 96 D CB 0.970 41.812 40.800 0.069 0.000 1.125 96 D HN 0.090 nan 8.370 nan 0.000 0.525 97 I N 2.369 122.962 120.570 0.039 0.000 2.465 97 I HA 0.219 4.389 4.170 0.001 0.000 0.291 97 I C -0.120 175.988 176.117 -0.013 0.000 1.014 97 I CA -0.631 60.670 61.300 0.000 0.000 1.093 97 I CB 2.382 40.379 38.000 -0.006 0.000 1.267 97 I HN 0.142 nan 8.210 nan 0.000 0.431 98 T N 6.906 121.438 114.554 -0.036 0.000 2.786 98 T HA 0.563 4.913 4.350 0.001 0.000 0.283 98 T C -0.168 174.500 174.700 -0.054 0.000 0.992 98 T CA -0.545 61.535 62.100 -0.035 0.000 0.954 98 T CB 1.142 69.991 68.868 -0.032 0.000 0.934 98 T HN 0.369 nan 8.240 nan 0.000 0.440 99 M N 2.931 122.503 119.600 -0.046 0.000 2.423 99 M HA 0.588 5.068 4.480 0.001 0.000 0.335 99 M C 0.287 176.555 176.300 -0.053 0.000 1.177 99 M CA -0.745 54.518 55.300 -0.062 0.000 1.038 99 M CB 1.941 34.505 32.600 -0.059 0.000 1.641 99 M HN 0.735 nan 8.290 nan 0.000 0.455 100 T N -1.474 113.041 114.554 -0.065 0.000 2.900 100 T HA 0.762 5.112 4.350 0.001 0.000 0.303 100 T C -1.550 173.111 174.700 -0.065 0.000 1.142 100 T CA -0.797 61.268 62.100 -0.058 0.000 1.007 100 T CB 2.576 71.410 68.868 -0.057 0.000 1.156 100 T HN 0.720 nan 8.240 nan 0.000 0.490 101 D N -0.477 119.888 120.400 -0.058 0.000 2.648 101 D HA 0.384 5.025 4.640 0.001 0.000 0.244 101 D C -0.204 176.075 176.300 -0.034 0.000 1.244 101 D CA -0.699 53.264 54.000 -0.061 0.000 0.772 101 D CB 1.474 42.224 40.800 -0.082 0.000 1.379 101 D HN 0.431 nan 8.370 nan 0.000 0.428 102 F N 1.544 121.381 119.950 -0.188 0.000 2.259 102 F HA 0.330 4.858 4.527 0.001 0.000 0.298 102 F C -0.060 175.665 175.800 -0.126 0.000 1.088 102 F CA 0.792 58.692 58.000 -0.168 0.000 1.358 102 F CB 0.220 39.078 39.000 -0.235 0.000 1.040 102 F HN 0.238 nan 8.300 nan 0.000 0.505 103 L N 0.927 122.087 121.223 -0.105 0.000 2.289 103 L HA 0.208 4.548 4.340 0.001 0.000 0.285 103 L C 1.363 178.174 176.870 -0.098 0.000 1.049 103 L CA -0.381 54.385 54.840 -0.124 0.000 0.804 103 L CB 1.570 43.608 42.059 -0.037 0.000 1.195 103 L HN -0.015 nan 8.230 nan 0.000 0.428 104 E N 2.591 122.734 120.200 -0.095 0.000 2.077 104 E HA -0.183 4.167 4.350 0.001 0.000 0.193 104 E C 1.655 178.259 176.600 0.006 0.000 0.989 104 E CA 1.859 58.230 56.400 -0.048 0.000 0.800 104 E CB 0.046 29.717 29.700 -0.047 0.000 0.746 104 E HN 0.547 nan 8.360 nan 0.000 0.452 105 V N -0.434 119.503 119.914 0.038 0.000 2.332 105 V HA -0.316 3.805 4.120 0.001 0.000 0.248 105 V C 1.935 178.089 176.094 0.099 0.000 1.055 105 V CA 2.366 64.718 62.300 0.085 0.000 1.038 105 V CB -1.145 30.758 31.823 0.133 0.000 0.651 105 V HN 0.261 nan 8.190 nan 0.000 0.450 106 N N 0.351 119.097 118.700 0.077 0.000 2.084 106 N HA -0.127 4.613 4.740 0.001 0.000 0.190 106 N C 2.112 177.655 175.510 0.056 0.000 1.030 106 N CA 1.518 54.611 53.050 0.072 0.000 0.849 106 N CB -0.204 38.279 38.487 -0.006 0.000 1.012 106 N HN 0.489 nan 8.380 nan 0.000 0.423 107 R N 0.926 121.440 120.500 0.023 0.000 2.120 107 R HA -0.124 4.216 4.340 0.001 0.000 0.234 107 R C 2.059 178.391 176.300 0.053 0.000 1.123 107 R CA 1.131 57.245 56.100 0.023 0.000 0.975 107 R CB -0.154 30.143 30.300 -0.005 0.000 0.866 107 R HN 0.428 nan 8.270 nan 0.000 0.446 108 Q N -0.026 119.811 119.800 0.062 0.000 2.123 108 Q HA -0.172 4.168 4.340 0.001 0.000 0.199 108 Q C 1.904 177.973 176.000 0.115 0.000 0.966 108 Q CA 1.138 56.988 55.803 0.078 0.000 0.845 108 Q CB 0.069 28.849 28.738 0.070 0.000 0.907 108 Q HN 0.160 nan 8.270 nan 0.000 0.439 109 E N 1.057 121.336 120.200 0.133 0.000 2.077 109 E HA -0.146 4.204 4.350 0.001 0.000 0.193 109 E C 1.735 178.467 176.600 0.219 0.000 0.989 109 E CA 1.007 57.515 56.400 0.180 0.000 0.800 109 E CB -0.208 29.602 29.700 0.183 0.000 0.746 109 E HN 0.277 nan 8.360 nan 0.000 0.452 110 L N -0.465 120.861 121.223 0.172 0.000 2.017 110 L HA -0.109 4.232 4.340 0.001 0.000 0.208 110 L C 2.475 179.479 176.870 0.225 0.000 1.073 110 L CA 1.389 56.340 54.840 0.185 0.000 0.745 110 L CB -0.944 41.172 42.059 0.094 0.000 0.894 110 L HN 0.355 nan 8.230 nan 0.000 0.432 111 G N -0.501 108.391 108.800 0.154 0.000 2.442 111 G HA2 -0.267 3.694 3.960 0.001 0.000 0.219 111 G HA3 -0.267 3.694 3.960 0.001 0.000 0.219 111 G C 1.748 176.735 174.900 0.145 0.000 1.141 111 G CA 0.475 45.651 45.100 0.126 0.000 0.763 111 G HN 0.270 nan 8.290 nan 0.000 0.554 112 R N -1.343 119.264 120.500 0.178 0.000 2.096 112 R HA -0.106 4.234 4.340 0.001 0.000 0.235 112 R C 2.229 178.667 176.300 0.231 0.000 1.127 112 R CA 1.365 57.573 56.100 0.180 0.000 0.968 112 R CB -0.294 30.122 30.300 0.194 0.000 0.861 112 R HN 0.591 nan 8.270 nan 0.000 0.440 113 W N 0.623 122.015 121.300 0.154 0.000 2.481 113 W HA 0.018 4.679 4.660 0.001 0.000 0.293 113 W C 1.434 178.031 176.519 0.130 0.000 1.201 113 W CA 0.675 58.134 57.345 0.189 0.000 1.328 113 W CB -0.084 29.552 29.460 0.293 0.000 1.112 113 W HN -0.080 nan 8.180 nan 0.000 0.546 114 L N 0.604 121.961 121.223 0.222 0.000 2.141 114 L HA -0.186 4.155 4.340 0.001 0.000 0.209 114 L C 1.982 178.780 176.870 -0.120 0.000 1.094 114 L CA 0.949 55.802 54.840 0.020 0.000 0.763 114 L CB -0.631 41.517 42.059 0.149 0.000 0.908 114 L HN -0.001 nan 8.230 nan 0.000 0.437 115 Q N -0.217 119.550 119.800 -0.056 0.000 2.280 115 Q HA 0.043 4.383 4.340 0.001 0.000 0.201 115 Q C 0.034 175.981 176.000 -0.087 0.000 0.890 115 Q CA -0.006 55.762 55.803 -0.058 0.000 0.947 115 Q CB 0.504 29.239 28.738 -0.005 0.000 1.081 115 Q HN 0.383 nan 8.270 nan 0.000 0.502 116 E N 0.958 121.062 120.200 -0.160 0.000 2.539 116 E HA -0.223 4.127 4.350 0.001 0.000 0.253 116 E C -0.685 175.892 176.600 -0.039 0.000 1.145 116 E CA 0.478 56.793 56.400 -0.142 0.000 0.738 116 E CB -0.667 28.944 29.700 -0.148 0.000 1.308 116 E HN 0.473 nan 8.360 nan 0.000 0.409 117 E N 0.132 120.335 120.200 0.005 0.000 2.376 117 E HA 0.205 4.556 4.350 0.001 0.000 0.254 117 E C -2.225 174.408 176.600 0.055 0.000 1.213 117 E CA -1.608 54.813 56.400 0.034 0.000 0.945 117 E CB 0.401 30.131 29.700 0.050 0.000 1.057 117 E HN -0.017 nan 8.360 nan 0.000 0.479 118 P HA 0.101 nan 4.420 nan 0.000 0.275 118 P C 0.246 177.594 177.300 0.079 0.000 1.228 118 P CA 0.308 63.442 63.100 0.057 0.000 0.786 118 P CB 0.700 32.426 31.700 0.044 0.000 0.927 119 G N 1.046 109.894 108.800 0.080 0.000 2.179 119 G HA2 -0.206 3.754 3.960 0.001 0.000 0.260 119 G HA3 -0.206 3.754 3.960 0.001 0.000 0.260 119 G C 0.502 175.488 174.900 0.144 0.000 0.977 119 G CA 0.044 45.202 45.100 0.096 0.000 0.641 119 G HN 0.864 nan 8.290 nan 0.000 0.533 120 A N -0.149 122.774 122.820 0.171 0.000 2.561 120 A HA 0.471 4.792 4.320 0.001 0.000 0.234 120 A C 0.334 178.093 177.584 0.291 0.000 1.055 120 A CA 0.342 52.549 52.037 0.283 0.000 0.756 120 A CB 0.116 19.297 19.000 0.302 0.000 0.986 120 A HN 1.354 nan 8.150 nan 0.000 0.505 121 F N 2.003 122.075 119.950 0.203 0.000 2.518 121 F HA 0.218 4.745 4.527 0.001 0.000 0.359 121 F C 0.763 176.565 175.800 0.002 0.000 1.118 121 F CA 0.105 58.093 58.000 -0.020 0.000 1.287 121 F CB 0.492 39.365 39.000 -0.211 0.000 1.132 121 F HN 0.663 nan 8.300 nan 0.000 0.587 122 N N 5.188 123.424 118.700 -0.774 0.000 2.437 122 N HA 0.066 4.806 4.740 0.001 0.000 0.243 122 N C -0.637 174.589 175.510 -0.474 0.000 1.041 122 N CA -0.297 52.517 53.050 -0.393 0.000 0.940 122 N CB 0.053 38.327 38.487 -0.354 0.000 1.133 122 N HN 0.662 nan 8.380 nan 0.000 0.506 123 W N 1.860 123.225 121.300 0.108 0.000 3.239 123 W HA 0.122 4.782 4.660 0.001 0.000 0.348 123 W C 2.074 178.710 176.519 0.194 0.000 1.183 123 W CA -0.211 57.214 57.345 0.133 0.000 1.819 123 W CB 0.130 29.503 29.460 -0.145 0.000 1.091 123 W HN 0.648 nan 8.180 nan 0.000 0.629 124 S N 0.381 116.208 115.700 0.212 0.000 2.370 124 S HA -0.274 4.197 4.470 0.001 0.000 0.226 124 S C 1.889 176.376 174.600 -0.187 0.000 1.033 124 S CA 1.242 59.369 58.200 -0.121 0.000 1.011 124 S CB -0.434 62.406 63.200 -0.600 0.000 0.852 124 S HN 0.085 nan 8.310 nan 0.000 0.457 125 M N 0.319 119.859 119.600 -0.101 0.000 2.202 125 M HA -0.059 4.421 4.480 0.001 0.000 0.262 125 M C 2.008 178.293 176.300 -0.026 0.000 1.063 125 M CA 1.450 56.678 55.300 -0.120 0.000 1.097 125 M CB -1.626 30.860 32.600 -0.190 0.000 1.382 125 M HN 0.404 nan 8.290 nan 0.000 0.413 126 Y N 0.545 120.921 120.300 0.128 0.000 2.184 126 Y HA -0.082 4.469 4.550 0.001 0.000 0.290 126 Y C 2.797 178.820 175.900 0.205 0.000 1.129 126 Y CA 1.508 59.731 58.100 0.206 0.000 1.144 126 Y CB -0.847 37.816 38.460 0.339 0.000 0.995 126 Y HN 0.241 nan 8.280 nan 0.000 0.513 127 S N 0.091 116.014 115.700 0.372 0.000 2.359 127 S HA -0.291 4.179 4.470 0.001 0.000 0.224 127 S C 1.872 176.646 174.600 0.290 0.000 1.035 127 S CA 1.700 60.104 58.200 0.340 0.000 1.018 127 S CB -0.526 62.955 63.200 0.469 0.000 0.876 127 S HN 0.518 nan 8.310 nan 0.000 0.448 128 Q N 0.155 120.061 119.800 0.176 0.000 2.061 128 Q HA -0.134 4.207 4.340 0.001 0.000 0.204 128 Q C 2.160 178.222 176.000 0.104 0.000 0.984 128 Q CA 1.381 57.254 55.803 0.117 0.000 0.846 128 Q CB -0.248 28.435 28.738 -0.091 0.000 0.902 128 Q HN 0.634 nan 8.270 nan 0.000 0.421 129 H N -0.556 118.533 119.070 0.032 0.000 2.389 129 H HA -0.002 4.554 4.556 0.001 0.000 0.299 129 H C 2.029 177.391 175.328 0.057 0.000 1.081 129 H CA 1.133 57.192 56.048 0.018 0.000 1.345 129 H CB 0.217 29.956 29.762 -0.037 0.000 1.393 129 H HN 0.316 nan 8.280 nan 0.000 0.520 130 A N 0.372 123.315 122.820 0.204 0.000 1.902 130 A HA -0.177 4.144 4.320 0.001 0.000 0.217 130 A C 2.788 180.436 177.584 0.106 0.000 1.181 130 A CA 1.470 53.598 52.037 0.151 0.000 0.623 130 A CB -1.093 18.006 19.000 0.165 0.000 0.818 130 A HN 0.499 nan 8.150 nan 0.000 0.443 131 C N -1.426 117.946 119.300 0.120 0.000 2.429 131 C HA -0.073 4.388 4.460 0.001 0.000 0.277 131 C C 2.515 177.531 174.990 0.044 0.000 1.262 131 C CA 1.051 60.126 59.018 0.095 0.000 1.733 131 C CB -1.474 26.350 27.740 0.141 0.000 2.010 131 C HN 0.604 nan 8.230 nan 0.000 0.483 132 L N 0.780 122.005 121.223 0.003 0.000 1.955 132 L HA -0.135 4.206 4.340 0.001 0.000 0.213 132 L C 2.307 179.158 176.870 -0.031 0.000 1.072 132 L CA 1.879 56.684 54.840 -0.059 0.000 0.755 132 L CB -0.829 41.102 42.059 -0.214 0.000 0.888 132 L HN 0.315 nan 8.230 nan 0.000 0.432 133 I N -0.874 119.690 120.570 -0.011 0.000 2.163 133 I HA -0.345 3.825 4.170 0.001 0.000 0.243 133 I C 2.355 178.479 176.117 0.012 0.000 1.085 133 I CA 1.551 62.856 61.300 0.008 0.000 1.347 133 I CB -0.429 37.591 38.000 0.033 0.000 1.044 133 I HN 0.374 nan 8.210 nan 0.000 0.408 134 E N 0.604 120.820 120.200 0.027 0.000 2.153 134 E HA -0.114 4.237 4.350 0.001 0.000 0.194 134 E C 1.358 177.971 176.600 0.022 0.000 0.988 134 E CA 0.712 57.132 56.400 0.032 0.000 0.811 134 E CB -0.194 29.535 29.700 0.048 0.000 0.746 134 E HN 0.632 nan 8.360 nan 0.000 0.466 135 G N 1.518 110.327 108.800 0.016 0.000 2.295 135 G HA2 -0.330 3.630 3.960 0.001 0.000 0.287 135 G HA3 -0.330 3.630 3.960 0.001 0.000 0.287 135 G C 0.391 175.298 174.900 0.011 0.000 1.055 135 G CA 0.862 45.968 45.100 0.010 0.000 0.922 135 G HN 0.258 nan 8.290 nan 0.000 0.503 136 K N -0.596 119.813 120.400 0.014 0.000 2.374 136 K HA 0.434 4.754 4.320 0.001 0.000 0.202 136 K C 1.798 178.402 176.600 0.007 0.000 1.040 136 K CA 0.224 56.516 56.287 0.009 0.000 1.085 136 K CB 0.763 33.267 32.500 0.006 0.000 0.873 136 K HN 1.282 nan 8.250 nan 0.000 0.539 137 G N 2.376 111.183 108.800 0.012 0.000 2.136 137 G HA2 -0.312 3.648 3.960 0.001 0.000 0.242 137 G HA3 -0.312 3.648 3.960 0.001 0.000 0.242 137 G C -0.259 174.650 174.900 0.014 0.000 0.989 137 G CA 0.150 45.257 45.100 0.011 0.000 0.682 137 G HN 0.419 nan 8.290 nan 0.000 0.522 138 E N 0.451 120.663 120.200 0.021 0.000 2.313 138 E HA 0.431 4.781 4.350 0.001 0.000 0.276 138 E C 1.381 178.006 176.600 0.042 0.000 1.031 138 E CA -0.302 56.110 56.400 0.021 0.000 0.857 138 E CB 0.425 30.140 29.700 0.025 0.000 1.040 138 E HN 0.668 nan 8.360 nan 0.000 0.408 139 C N 5.390 124.694 119.300 0.007 0.000 2.605 139 C HA 0.268 4.728 4.460 0.001 0.000 0.404 139 C C 1.865 176.861 174.990 0.009 0.000 1.284 139 C CA -0.779 58.231 59.018 -0.013 0.000 2.199 139 C CB -0.427 27.235 27.740 -0.128 0.000 2.647 139 C HN 1.056 nan 8.230 nan 0.000 0.604 140 W N 1.741 123.074 121.300 0.055 0.000 2.374 140 W HA -0.073 4.588 4.660 0.001 0.000 0.288 140 W C 1.381 177.959 176.519 0.098 0.000 1.218 140 W CA 1.260 58.657 57.345 0.087 0.000 1.245 140 W CB -1.148 28.378 29.460 0.109 0.000 1.126 140 W HN 0.772 nan 8.180 nan 0.000 0.545 141 Q N 1.188 120.620 119.800 -0.613 0.000 2.167 141 Q HA -0.147 4.193 4.340 0.001 0.000 0.202 141 Q C 1.706 177.602 176.000 -0.173 0.000 0.970 141 Q CA 2.161 57.656 55.803 -0.513 0.000 0.855 141 Q CB -0.533 27.766 28.738 -0.732 0.000 0.911 141 Q HN 0.131 nan 8.270 nan 0.000 0.438 142 D N 0.136 120.456 120.400 -0.135 0.000 2.117 142 D HA -0.143 4.498 4.640 0.001 0.000 0.198 142 D C 1.675 177.978 176.300 0.005 0.000 0.982 142 D CA 1.079 55.042 54.000 -0.062 0.000 0.828 142 D CB -0.092 40.673 40.800 -0.057 0.000 0.967 142 D HN 0.070 nan 8.370 nan 0.000 0.464 143 K N 1.315 121.750 120.400 0.058 0.000 2.032 143 K HA -0.149 4.171 4.320 0.001 0.000 0.209 143 K C 1.778 178.473 176.600 0.158 0.000 1.048 143 K CA 1.427 57.781 56.287 0.113 0.000 0.927 143 K CB -0.122 32.483 32.500 0.174 0.000 0.712 143 K HN 0.100 nan 8.250 nan 0.000 0.441 144 E N -0.306 120.028 120.200 0.222 0.000 2.107 144 E HA -0.116 4.234 4.350 0.001 0.000 0.191 144 E C 2.258 178.935 176.600 0.129 0.000 0.982 144 E CA 0.659 57.240 56.400 0.303 0.000 0.809 144 E CB -0.053 29.894 29.700 0.412 0.000 0.756 144 E HN 0.246 nan 8.360 nan 0.000 0.459 145 R N 0.864 121.387 120.500 0.039 0.000 2.083 145 R HA -0.213 4.127 4.340 0.001 0.000 0.237 145 R C 2.475 178.777 176.300 0.003 0.000 1.137 145 R CA 1.839 57.928 56.100 -0.019 0.000 0.951 145 R CB -0.125 30.148 30.300 -0.044 0.000 0.851 145 R HN 0.179 nan 8.270 nan 0.000 0.434 146 Q N 0.269 120.081 119.800 0.021 0.000 2.079 146 Q HA -0.184 4.157 4.340 0.001 0.000 0.200 146 Q C 2.104 178.129 176.000 0.042 0.000 0.974 146 Q CA 1.363 57.176 55.803 0.018 0.000 0.840 146 Q CB -0.074 28.668 28.738 0.007 0.000 0.898 146 Q HN 0.239 nan 8.270 nan 0.000 0.430 147 L N 1.107 122.383 121.223 0.088 0.000 1.989 147 L HA -0.174 4.167 4.340 0.001 0.000 0.211 147 L C 2.218 179.164 176.870 0.127 0.000 1.071 147 L CA 1.867 56.780 54.840 0.121 0.000 0.749 147 L CB -0.511 41.673 42.059 0.208 0.000 0.890 147 L HN 0.132 nan 8.230 nan 0.000 0.431 148 R N -0.710 119.857 120.500 0.111 0.000 2.127 148 R HA -0.113 4.227 4.340 0.001 0.000 0.238 148 R C 2.102 178.411 176.300 0.015 0.000 1.134 148 R CA 1.209 57.328 56.100 0.032 0.000 0.975 148 R CB -0.492 29.733 30.300 -0.125 0.000 0.865 148 R HN 0.562 nan 8.270 nan 0.000 0.447 149 A N 0.554 123.381 122.820 0.012 0.000 2.021 149 A HA -0.024 4.296 4.320 0.001 0.000 0.216 149 A C 1.799 179.392 177.584 0.014 0.000 1.163 149 A CA 0.610 52.649 52.037 0.003 0.000 0.676 149 A CB 0.039 19.036 19.000 -0.006 0.000 0.818 149 A HN 0.163 nan 8.150 nan 0.000 0.453 150 R N -0.720 119.796 120.500 0.027 0.000 2.300 150 R HA 0.166 4.506 4.340 0.001 0.000 0.199 150 R C -0.461 175.859 176.300 0.034 0.000 0.920 150 R CA 0.024 56.143 56.100 0.032 0.000 1.046 150 R CB 0.293 30.617 30.300 0.040 0.000 0.984 150 R HN 0.251 nan 8.270 nan 0.000 0.493 151 V N 3.035 122.971 119.914 0.037 0.000 2.372 151 V HA 0.044 4.164 4.120 0.001 0.000 0.261 151 V C 0.798 176.907 176.094 0.024 0.000 1.055 151 V CA 0.216 62.535 62.300 0.031 0.000 0.930 151 V CB 1.153 33.006 31.823 0.050 0.000 1.031 151 V HN 0.108 nan 8.190 nan 0.000 0.479 152 K N 4.742 125.152 120.400 0.017 0.000 2.314 152 K HA 0.157 4.477 4.320 0.001 0.000 0.198 152 K C 0.710 177.316 176.600 0.010 0.000 1.045 152 K CA 0.495 56.790 56.287 0.013 0.000 0.988 152 K CB 0.250 32.758 32.500 0.013 0.000 0.783 152 K HN 0.785 nan 8.250 nan 0.000 0.484 153 R N -1.215 119.289 120.500 0.008 0.000 2.634 153 R HA 0.415 4.756 4.340 0.001 0.000 0.263 153 R C -1.515 174.784 176.300 -0.001 0.000 1.060 153 R CA -0.684 55.418 56.100 0.003 0.000 0.898 153 R CB 1.120 31.419 30.300 -0.002 0.000 1.253 153 R HN -0.244 nan 8.270 nan 0.000 0.461 154 V N 3.979 123.893 119.914 -0.000 0.000 2.350 154 V HA 0.430 4.550 4.120 0.001 0.000 0.285 154 V C -0.248 175.836 176.094 -0.016 0.000 1.014 154 V CA -0.615 61.681 62.300 -0.006 0.000 0.831 154 V CB 1.267 33.094 31.823 0.007 0.000 1.000 154 V HN 0.538 nan 8.190 nan 0.000 0.433 155 L N 6.344 127.551 121.223 -0.026 0.000 2.342 155 L HA 0.619 4.959 4.340 0.001 0.000 0.271 155 L C -2.480 174.365 176.870 -0.043 0.000 1.008 155 L CA -2.149 52.672 54.840 -0.031 0.000 0.818 155 L CB 2.370 44.413 42.059 -0.028 0.000 1.296 155 L HN 0.349 nan 8.230 nan 0.000 0.427 156 P HA 0.270 nan 4.420 nan 0.000 0.270 156 P C -0.930 176.343 177.300 -0.045 0.000 1.223 156 P CA 0.064 63.122 63.100 -0.070 0.000 0.785 156 P CB 0.874 32.522 31.700 -0.087 0.000 0.923 157 I N 0.610 121.166 120.570 -0.024 0.000 2.771 157 I HA 0.313 4.483 4.170 0.001 0.000 0.291 157 I C -2.149 174.020 176.117 0.087 0.000 1.527 157 I CA -0.520 60.783 61.300 0.005 0.000 1.024 157 I CB 2.284 40.270 38.000 -0.023 0.000 1.388 157 I HN 0.204 nan 8.210 nan 0.000 0.447 158 D N 5.766 126.201 120.400 0.058 0.000 2.479 158 D HA 0.249 4.890 4.640 0.001 0.000 0.246 158 D C 0.544 176.793 176.300 -0.084 0.000 1.336 158 D CA -0.366 53.665 54.000 0.051 0.000 0.967 158 D CB 2.036 42.944 40.800 0.181 0.000 1.275 158 D HN 0.365 nan 8.370 nan 0.000 0.577 159 V N 2.484 122.272 119.914 -0.210 0.000 3.141 159 V HA -0.061 4.060 4.120 0.001 0.000 0.265 159 V C 1.513 177.579 176.094 -0.048 0.000 1.126 159 V CA 1.066 63.275 62.300 -0.152 0.000 1.141 159 V CB -0.756 30.949 31.823 -0.196 0.000 0.743 159 V HN 0.519 nan 8.190 nan 0.000 0.492 160 H N 0.254 119.327 119.070 0.004 0.000 2.521 160 H HA 0.153 4.710 4.556 0.001 0.000 0.286 160 H C 0.726 175.951 175.328 -0.172 0.000 1.034 160 H CA 0.736 56.794 56.048 0.016 0.000 1.278 160 H CB -0.042 29.707 29.762 -0.022 0.000 1.386 160 H HN 0.530 nan 8.280 nan 0.000 0.567 161 Q N 0.957 120.684 119.800 -0.122 0.000 2.267 161 Q HA 0.125 4.465 4.340 0.001 0.000 0.255 161 Q C -1.647 174.062 176.000 -0.485 0.000 0.923 161 Q CA -2.192 53.473 55.803 -0.231 0.000 0.925 161 Q CB 1.012 29.696 28.738 -0.090 0.000 1.195 161 Q HN 0.095 nan 8.270 nan 0.000 0.417 162 P HA -0.184 nan 4.420 nan 0.000 0.217 162 P C -0.200 177.010 177.300 -0.149 0.000 1.151 162 P CA 1.541 64.411 63.100 -0.383 0.000 0.849 162 P CB 0.384 31.983 31.700 -0.168 0.000 0.787 163 Q N -1.462 118.268 119.800 -0.115 0.000 2.571 163 Q HA 0.179 4.519 4.340 0.001 0.000 0.243 163 Q C -1.908 174.057 176.000 -0.057 0.000 1.055 163 Q CA -1.869 53.900 55.803 -0.058 0.000 0.815 163 Q CB 1.123 29.839 28.738 -0.037 0.000 1.151 163 Q HN 0.107 nan 8.270 nan 0.000 0.519 164 P HA -0.204 nan 4.420 nan 0.000 0.217 164 P C 0.729 178.013 177.300 -0.027 0.000 1.148 164 P CA 1.277 64.352 63.100 -0.041 0.000 0.828 164 P CB 0.333 32.015 31.700 -0.029 0.000 0.783 165 L N -3.131 118.077 121.223 -0.025 0.000 2.558 165 L HA 0.217 4.558 4.340 0.001 0.000 0.225 165 L C 1.360 178.217 176.870 -0.021 0.000 1.128 165 L CA 0.411 55.237 54.840 -0.022 0.000 0.868 165 L CB -0.690 41.356 42.059 -0.020 0.000 1.006 165 L HN 0.148 nan 8.230 nan 0.000 0.454 166 G N -0.624 108.163 108.800 -0.022 0.000 2.482 166 G HA2 -0.194 3.767 3.960 0.001 0.000 0.214 166 G HA3 -0.194 3.767 3.960 0.001 0.000 0.214 166 G C 0.288 175.178 174.900 -0.018 0.000 1.271 166 G CA -0.072 45.017 45.100 -0.020 0.000 0.944 166 G HN 0.153 nan 8.290 nan 0.000 0.568 167 A N -0.913 121.898 122.820 -0.015 0.000 1.982 167 A HA 0.623 4.944 4.320 0.001 0.000 0.217 167 A C 2.214 179.791 177.584 -0.010 0.000 1.457 167 A CA 1.850 53.880 52.037 -0.012 0.000 0.654 167 A CB -0.583 18.411 19.000 -0.011 0.000 1.150 167 A HN 2.329 nan 8.150 nan 0.000 0.509 168 G N 1.448 110.242 108.800 -0.010 0.000 3.882 168 G HA2 0.394 4.355 3.960 0.001 0.000 0.283 168 G HA3 0.394 4.355 3.960 0.001 0.000 0.283 168 G C 0.349 175.243 174.900 -0.009 0.000 1.283 168 G CA 0.506 45.601 45.100 -0.008 0.000 1.402 168 G HN 0.674 nan 8.290 nan 0.000 0.618 169 S N 0.373 116.068 115.700 -0.010 0.000 2.558 169 S HA 0.167 4.637 4.470 0.001 0.000 0.288 169 S C -1.131 173.464 174.600 -0.008 0.000 1.318 169 S CA -0.706 57.488 58.200 -0.011 0.000 1.056 169 S CB 1.609 64.802 63.200 -0.012 0.000 0.853 169 S HN 0.095 nan 8.310 nan 0.000 0.505 170 P HA 0.164 nan 4.420 nan 0.000 0.230 170 P C 0.204 177.502 177.300 -0.003 0.000 1.158 170 P CA 0.710 63.807 63.100 -0.005 0.000 0.769 170 P CB -0.168 31.529 31.700 -0.006 0.000 0.807 171 A N 1.370 124.187 122.820 -0.005 0.000 2.454 171 A HA 0.352 4.673 4.320 0.001 0.000 0.260 171 A C -2.177 175.408 177.584 0.002 0.000 1.106 171 A CA -1.218 50.817 52.037 -0.004 0.000 0.780 171 A CB -0.725 18.269 19.000 -0.011 0.000 1.044 171 A HN 0.028 nan 8.150 nan 0.000 0.498 172 P HA 0.201 nan 4.420 nan 0.000 0.260 172 P C -0.807 176.502 177.300 0.015 0.000 1.207 172 P CA 0.618 63.726 63.100 0.015 0.000 0.780 172 P CB 0.194 31.909 31.700 0.025 0.000 0.789 173 L N 5.745 126.975 121.223 0.012 0.000 2.342 173 L HA 0.582 4.922 4.340 0.001 0.000 0.271 173 L C -1.774 175.105 176.870 0.014 0.000 1.008 173 L CA -2.103 52.743 54.840 0.011 0.000 0.818 173 L CB 1.411 43.472 42.059 0.004 0.000 1.296 173 L HN 0.228 nan 8.230 nan 0.000 0.427 174 P HA 0.422 nan 4.420 nan 0.000 0.279 174 P C -0.893 176.424 177.300 0.029 0.000 1.252 174 P CA -0.544 62.566 63.100 0.016 0.000 0.811 174 P CB 0.933 32.640 31.700 0.012 0.000 1.035 175 A N 1.051 123.887 122.820 0.026 0.000 2.371 175 A HA 0.144 4.464 4.320 0.001 0.000 0.257 175 A C 0.936 178.561 177.584 0.069 0.000 1.089 175 A CA -0.295 51.764 52.037 0.036 0.000 0.794 175 A CB -0.042 18.959 19.000 0.002 0.000 1.029 175 A HN 0.594 nan 8.150 nan 0.000 0.488 176 D N 0.267 120.740 120.400 0.123 0.000 2.269 176 D HA 0.239 4.879 4.640 0.001 0.000 0.208 176 D C 0.605 177.033 176.300 0.213 0.000 0.963 176 D CA 1.825 55.948 54.000 0.205 0.000 0.864 176 D CB 0.214 41.223 40.800 0.349 0.000 0.936 176 D HN 0.724 nan 8.370 nan 0.000 0.505 177 A N -0.099 122.767 122.820 0.077 0.000 2.605 177 A HA 0.624 4.944 4.320 0.001 0.000 0.294 177 A C -1.608 175.921 177.584 -0.091 0.000 1.062 177 A CA -0.629 51.418 52.037 0.016 0.000 0.682 177 A CB 1.050 20.032 19.000 -0.031 0.000 1.278 177 A HN 0.033 nan 8.150 nan 0.000 0.410 178 L N 0.908 122.106 121.223 -0.042 0.000 2.354 178 L HA 0.779 5.119 4.340 0.001 0.000 0.269 178 L C -0.915 175.902 176.870 -0.088 0.000 1.005 178 L CA -1.136 53.662 54.840 -0.070 0.000 0.819 178 L CB 2.135 44.177 42.059 -0.027 0.000 1.311 178 L HN 0.487 nan 8.230 nan 0.000 0.423 179 V N 1.001 120.850 119.914 -0.108 0.000 2.656 179 V HA 0.635 4.755 4.120 0.001 0.000 0.307 179 V C -0.511 175.511 176.094 -0.120 0.000 1.051 179 V CA -0.441 61.794 62.300 -0.109 0.000 0.893 179 V CB 2.014 33.778 31.823 -0.098 0.000 0.999 179 V HN 0.763 nan 8.190 nan 0.000 0.426 180 S N 2.648 118.269 115.700 -0.131 0.000 2.603 180 S HA 0.807 5.277 4.470 0.001 0.000 0.274 180 S C -0.930 173.584 174.600 -0.144 0.000 1.168 180 S CA 0.038 58.164 58.200 -0.124 0.000 0.963 180 S CB 1.395 64.525 63.200 -0.117 0.000 1.078 180 S HN 1.302 nan 8.310 nan 0.000 0.477 181 A N 3.178 125.940 122.820 -0.097 0.000 2.335 181 A HA 0.778 5.098 4.320 0.001 0.000 0.304 181 A C -0.173 177.464 177.584 0.087 0.000 1.118 181 A CA -0.553 51.416 52.037 -0.112 0.000 0.757 181 A CB -0.250 18.808 19.000 0.097 0.000 1.188 181 A HN 1.434 nan 8.150 nan 0.000 0.460 182 F N 0.230 120.191 119.950 0.019 0.000 3.057 182 F HA -0.308 4.220 4.527 0.001 0.000 0.287 182 F C 1.550 177.376 175.800 0.043 0.000 0.834 182 F CA 0.865 58.891 58.000 0.042 0.000 1.147 182 F CB -1.872 37.174 39.000 0.076 0.000 1.245 182 F HN 0.694 nan 8.300 nan 0.000 0.509 183 C N 0.082 119.445 119.300 0.105 0.000 3.082 183 C HA 0.139 4.599 4.460 0.001 0.000 0.281 183 C C 2.635 177.659 174.990 0.056 0.000 1.450 183 C CA 0.946 59.987 59.018 0.039 0.000 1.688 183 C CB -1.120 26.590 27.740 -0.051 0.000 2.049 183 C HN 0.482 nan 8.230 nan 0.000 0.641 184 L N 2.213 123.445 121.223 0.014 0.000 1.976 184 L HA -0.213 4.127 4.340 0.001 0.000 0.223 184 L C 2.888 179.898 176.870 0.234 0.000 1.081 184 L CA 2.692 57.523 54.840 -0.016 0.000 0.784 184 L CB -1.352 40.534 42.059 -0.288 0.000 0.896 184 L HN 0.617 nan 8.230 nan 0.000 0.438 185 E N 1.143 121.622 120.200 0.465 0.000 2.209 185 E HA -0.227 4.123 4.350 0.001 0.000 0.196 185 E C 1.875 178.682 176.600 0.345 0.000 0.993 185 E CA 1.619 58.312 56.400 0.487 0.000 0.819 185 E CB -0.259 29.669 29.700 0.380 0.000 0.745 185 E HN 0.492 nan 8.360 nan 0.000 0.477 186 A N 1.314 124.329 122.820 0.325 0.000 2.208 186 A HA 0.115 4.435 4.320 0.001 0.000 0.209 186 A C 2.018 179.846 177.584 0.407 0.000 1.161 186 A CA 0.847 53.131 52.037 0.411 0.000 0.782 186 A CB -0.110 19.162 19.000 0.453 0.000 0.816 186 A HN 0.288 nan 8.150 nan 0.000 0.477 187 V N -4.153 115.913 119.914 0.253 0.000 3.380 187 V HA 0.377 4.498 4.120 0.001 0.000 0.307 187 V C 0.068 176.345 176.094 0.304 0.000 1.434 187 V CA 0.022 62.442 62.300 0.201 0.000 1.075 187 V CB -0.186 31.575 31.823 -0.104 0.000 0.954 187 V HN 0.143 nan 8.190 nan 0.000 0.444 188 S N 2.993 118.864 115.700 0.286 0.000 2.519 188 S HA 0.559 5.030 4.470 0.001 0.000 0.309 188 S C -1.894 172.827 174.600 0.202 0.000 1.100 188 S CA -0.770 57.589 58.200 0.265 0.000 1.059 188 S CB 2.176 65.562 63.200 0.310 0.000 1.008 188 S HN 0.294 nan 8.310 nan 0.000 0.478 189 P HA -0.006 nan 4.420 nan 0.000 0.223 189 P C -0.241 177.115 177.300 0.094 0.000 1.151 189 P CA 1.147 64.308 63.100 0.103 0.000 0.787 189 P CB -0.197 31.538 31.700 0.060 0.000 0.788 190 D N -3.665 116.797 120.400 0.104 0.000 2.692 190 D HA 0.087 4.727 4.640 0.001 0.000 0.290 190 D C 0.948 177.309 176.300 0.100 0.000 1.281 190 D CA -0.872 53.175 54.000 0.079 0.000 0.804 190 D CB -0.004 40.827 40.800 0.053 0.000 1.331 190 D HN -0.285 nan 8.370 nan 0.000 0.432 191 L N -0.090 121.164 121.223 0.050 0.000 1.997 191 L HA -0.243 4.098 4.340 0.001 0.000 0.216 191 L C 2.424 179.376 176.870 0.137 0.000 1.074 191 L CA 2.476 57.345 54.840 0.049 0.000 0.763 191 L CB -0.706 41.346 42.059 -0.010 0.000 0.890 191 L HN 0.721 nan 8.230 nan 0.000 0.434 192 A N -1.533 121.341 122.820 0.090 0.000 1.933 192 A HA -0.230 4.091 4.320 0.001 0.000 0.218 192 A C 2.486 180.124 177.584 0.091 0.000 1.175 192 A CA 1.997 54.081 52.037 0.078 0.000 0.628 192 A CB -0.624 18.404 19.000 0.046 0.000 0.814 192 A HN 0.430 nan 8.150 nan 0.000 0.444 193 S N -1.651 114.115 115.700 0.109 0.000 2.383 193 S HA -0.141 4.330 4.470 0.001 0.000 0.227 193 S C 1.702 176.392 174.600 0.150 0.000 1.026 193 S CA 1.434 59.704 58.200 0.117 0.000 0.981 193 S CB -0.519 62.749 63.200 0.113 0.000 0.818 193 S HN 0.597 nan 8.310 nan 0.000 0.472 194 F N 2.208 122.179 119.950 0.036 0.000 2.102 194 F HA -0.102 4.425 4.527 0.001 0.000 0.298 194 F C 2.438 178.228 175.800 -0.016 0.000 1.105 194 F CA 2.126 60.141 58.000 0.024 0.000 1.239 194 F CB -0.656 38.357 39.000 0.021 0.000 0.991 194 F HN 0.252 nan 8.300 nan 0.000 0.474 195 Q N 0.891 120.810 119.800 0.198 0.000 2.096 195 Q HA -0.196 4.145 4.340 0.001 0.000 0.204 195 Q C 2.261 178.189 176.000 -0.120 0.000 0.982 195 Q CA 1.967 57.804 55.803 0.057 0.000 0.850 195 Q CB -0.322 28.468 28.738 0.088 0.000 0.901 195 Q HN 0.407 nan 8.270 nan 0.000 0.422 196 R N -0.541 119.873 120.500 -0.143 0.000 2.066 196 R HA -0.005 4.335 4.340 0.001 0.000 0.232 196 R C 2.319 178.208 176.300 -0.685 0.000 1.131 196 R CA 1.063 56.947 56.100 -0.361 0.000 0.955 196 R CB -0.572 29.605 30.300 -0.205 0.000 0.851 196 R HN 0.360 nan 8.270 nan 0.000 0.432 197 A N 1.527 124.150 122.820 -0.328 0.000 1.908 197 A HA -0.194 4.127 4.320 0.001 0.000 0.218 197 A C 2.095 179.525 177.584 -0.257 0.000 1.181 197 A CA 1.224 53.146 52.037 -0.193 0.000 0.627 197 A CB -0.544 18.378 19.000 -0.130 0.000 0.818 197 A HN 0.227 nan 8.150 nan 0.000 0.445 198 L N 0.312 121.332 121.223 -0.339 0.000 2.012 198 L HA -0.196 4.145 4.340 0.001 0.000 0.210 198 L C 1.687 178.480 176.870 -0.128 0.000 1.073 198 L CA 2.616 57.304 54.840 -0.254 0.000 0.748 198 L CB -0.861 41.028 42.059 -0.284 0.000 0.891 198 L HN 0.370 nan 8.230 nan 0.000 0.431 199 D N -1.188 119.098 120.400 -0.190 0.000 2.123 199 D HA -0.219 4.421 4.640 0.001 0.000 0.196 199 D C 2.019 178.281 176.300 -0.064 0.000 0.992 199 D CA 1.907 55.823 54.000 -0.140 0.000 0.833 199 D CB -0.292 40.387 40.800 -0.201 0.000 0.954 199 D HN 0.610 nan 8.370 nan 0.000 0.455 200 H N 0.289 119.341 119.070 -0.030 0.000 2.321 200 H HA -0.027 4.530 4.556 0.001 0.000 0.300 200 H C 2.395 177.703 175.328 -0.033 0.000 1.087 200 H CA 1.126 57.156 56.048 -0.030 0.000 1.319 200 H CB -0.084 29.658 29.762 -0.034 0.000 1.379 200 H HN 0.241 nan 8.280 nan 0.000 0.501 201 I N -1.000 119.612 120.570 0.069 0.000 2.439 201 I HA -0.117 4.053 4.170 0.001 0.000 0.251 201 I C 1.690 177.832 176.117 0.042 0.000 1.139 201 I CA 1.289 62.605 61.300 0.027 0.000 1.438 201 I CB -0.371 37.616 38.000 -0.022 0.000 1.085 201 I HN 0.026 nan 8.210 nan 0.000 0.427 202 T N 1.424 116.014 114.554 0.060 0.000 2.849 202 T HA -0.165 4.185 4.350 0.001 0.000 0.270 202 T C 1.937 176.642 174.700 0.008 0.000 1.066 202 T CA 2.208 64.351 62.100 0.072 0.000 1.130 202 T CB -0.708 68.182 68.868 0.037 0.000 0.864 202 T HN 0.731 nan 8.240 nan 0.000 0.481 203 T N 0.808 115.371 114.554 0.014 0.000 2.962 203 T HA 0.081 4.432 4.350 0.001 0.000 0.270 203 T C 1.854 176.557 174.700 0.004 0.000 1.088 203 T CA 0.574 62.676 62.100 0.004 0.000 1.127 203 T CB -0.602 68.278 68.868 0.021 0.000 0.883 203 T HN 0.356 nan 8.240 nan 0.000 0.493 204 L N -0.309 120.920 121.223 0.011 0.000 2.395 204 L HA 0.324 4.664 4.340 0.001 0.000 0.218 204 L C 0.869 177.745 176.870 0.010 0.000 1.130 204 L CA -0.066 54.778 54.840 0.007 0.000 0.826 204 L CB -0.356 41.704 42.059 0.002 0.000 0.941 204 L HN 0.274 nan 8.230 nan 0.000 0.451 205 L N 0.930 122.163 121.223 0.016 0.000 2.289 205 L HA 0.288 4.628 4.340 0.001 0.000 0.285 205 L C 0.512 177.381 176.870 -0.001 0.000 1.049 205 L CA -0.236 54.618 54.840 0.024 0.000 0.804 205 L CB 0.837 42.936 42.059 0.067 0.000 1.195 205 L HN 0.067 nan 8.230 nan 0.000 0.428 206 R N 5.857 126.363 120.500 0.009 0.000 2.643 206 R HA 0.286 4.627 4.340 0.001 0.000 0.270 206 R C -2.385 173.898 176.300 -0.030 0.000 1.061 206 R CA -1.185 54.913 56.100 -0.003 0.000 1.107 206 R CB 0.390 30.703 30.300 0.021 0.000 0.999 206 R HN 0.473 nan 8.270 nan 0.000 0.460 207 P HA 0.041 nan 4.420 nan 0.000 0.265 207 P C 0.241 177.503 177.300 -0.063 0.000 1.193 207 P CA 1.072 64.129 63.100 -0.071 0.000 0.765 207 P CB 0.664 32.329 31.700 -0.059 0.000 0.823 208 G N 1.604 110.346 108.800 -0.096 0.000 2.225 208 G HA2 -0.188 3.772 3.960 0.001 0.000 0.254 208 G HA3 -0.188 3.772 3.960 0.001 0.000 0.254 208 G C 0.684 175.469 174.900 -0.192 0.000 0.988 208 G CA -0.043 44.990 45.100 -0.111 0.000 0.625 208 G HN 0.891 nan 8.290 nan 0.000 0.527 209 G N -0.711 108.013 108.800 -0.127 0.000 2.653 209 G HA2 0.512 4.472 3.960 0.001 0.000 0.265 209 G HA3 0.512 4.472 3.960 0.001 0.000 0.265 209 G C -0.320 174.458 174.900 -0.203 0.000 1.237 209 G CA -0.164 44.884 45.100 -0.087 0.000 0.946 209 G HN 0.489 nan 8.290 nan 0.000 0.522 210 H N -1.083 118.106 119.070 0.198 0.000 2.622 210 H HA 0.463 5.020 4.556 0.001 0.000 0.363 210 H C -1.008 174.411 175.328 0.152 0.000 1.151 210 H CA -0.527 55.663 56.048 0.237 0.000 1.184 210 H CB 2.282 32.219 29.762 0.293 0.000 1.643 210 H HN 0.341 nan 8.280 nan 0.000 0.531 211 L N 3.091 124.457 121.223 0.238 0.000 2.356 211 L HA 0.379 4.719 4.340 0.001 0.000 0.277 211 L C -1.450 175.393 176.870 -0.045 0.000 0.996 211 L CA -0.486 54.368 54.840 0.024 0.000 0.822 211 L CB 1.175 43.142 42.059 -0.154 0.000 1.256 211 L HN 0.458 nan 8.230 nan 0.000 0.413 212 L N 6.128 127.273 121.223 -0.131 0.000 2.276 212 L HA 0.482 4.823 4.340 0.001 0.000 0.286 212 L C -0.902 175.792 176.870 -0.294 0.000 1.024 212 L CA -0.609 54.065 54.840 -0.276 0.000 0.826 212 L CB 1.473 43.386 42.059 -0.242 0.000 1.211 212 L HN 0.537 nan 8.230 nan 0.000 0.422 213 L N 5.706 126.713 121.223 -0.360 0.000 2.313 213 L HA 0.652 4.992 4.340 0.001 0.000 0.283 213 L C -0.614 176.058 176.870 -0.330 0.000 1.013 213 L CA -0.003 54.700 54.840 -0.228 0.000 0.816 213 L CB 1.474 43.497 42.059 -0.060 0.000 1.236 213 L HN 0.373 nan 8.230 nan 0.000 0.419 214 I N 4.135 124.434 120.570 -0.451 0.000 2.608 214 I HA 0.879 5.049 4.170 0.001 0.000 0.295 214 I C 0.195 175.530 176.117 -1.303 0.000 1.049 214 I CA -0.643 60.176 61.300 -0.803 0.000 1.063 214 I CB 2.083 39.806 38.000 -0.463 0.000 1.248 214 I HN 0.725 nan 8.210 nan 0.000 0.424 215 G N 2.775 110.428 108.800 -1.913 0.000 2.576 215 G HA2 0.636 4.597 3.960 0.001 0.000 0.290 215 G HA3 0.636 4.597 3.960 0.001 0.000 0.290 215 G C -1.700 172.892 174.900 -0.514 0.000 1.442 215 G CA -0.614 43.719 45.100 -1.278 0.000 0.792 215 G HN 0.779 nan 8.290 nan 0.000 0.491 216 A N -0.090 122.817 122.820 0.146 0.000 2.401 216 A HA 0.688 5.008 4.320 0.001 0.000 0.259 216 A C 0.035 177.777 177.584 0.264 0.000 1.103 216 A CA -0.108 52.095 52.037 0.277 0.000 0.789 216 A CB 0.225 19.377 19.000 0.254 0.000 1.035 216 A HN 0.686 nan 8.150 nan 0.000 0.491 217 L N 2.139 123.486 121.223 0.207 0.000 2.295 217 L HA 0.339 4.679 4.340 0.001 0.000 0.285 217 L C 0.147 177.052 176.870 0.058 0.000 1.035 217 L CA -0.426 54.507 54.840 0.154 0.000 0.806 217 L CB 1.039 43.183 42.059 0.142 0.000 1.214 217 L HN 0.856 nan 8.230 nan 0.000 0.426 218 E N 1.015 121.231 120.200 0.027 0.000 2.440 218 E HA -0.251 4.099 4.350 0.001 0.000 0.246 218 E C -0.104 176.496 176.600 0.000 0.000 1.165 218 E CA 0.805 57.206 56.400 0.003 0.000 0.726 218 E CB -1.077 28.617 29.700 -0.009 0.000 1.271 218 E HN 0.718 nan 8.360 nan 0.000 0.397 219 E N 0.173 120.383 120.200 0.017 0.000 2.231 219 E HA 0.362 4.712 4.350 0.001 0.000 0.277 219 E C 0.861 177.483 176.600 0.035 0.000 0.999 219 E CA 0.498 56.891 56.400 -0.012 0.000 0.827 219 E CB 0.835 30.543 29.700 0.013 0.000 1.101 219 E HN 0.122 nan 8.360 nan 0.000 0.393 220 S N 3.904 119.614 115.700 0.017 0.000 2.593 220 S HA 0.189 4.659 4.470 0.001 0.000 0.235 220 S C -0.125 174.650 174.600 0.291 0.000 1.059 220 S CA -0.746 57.548 58.200 0.157 0.000 0.953 220 S CB 0.180 63.503 63.200 0.205 0.000 0.897 220 S HN 0.614 nan 8.310 nan 0.000 0.507 221 W N 0.645 122.028 121.300 0.139 0.000 3.118 221 W HA 0.721 5.382 4.660 0.001 0.000 0.328 221 W C -1.822 174.844 176.519 0.245 0.000 1.239 221 W CA -1.652 55.776 57.345 0.139 0.000 1.176 221 W CB 0.297 29.788 29.460 0.053 0.000 1.433 221 W HN 0.206 nan 8.180 nan 0.000 0.562 222 Y N -0.048 120.429 120.300 0.294 0.000 2.609 222 Y HA 0.784 5.335 4.550 0.001 0.000 0.336 222 Y C -1.823 174.261 175.900 0.307 0.000 1.129 222 Y CA -1.750 56.466 58.100 0.193 0.000 1.040 222 Y CB 1.368 39.867 38.460 0.064 0.000 1.310 222 Y HN 0.366 nan 8.280 nan 0.000 0.460 223 L N 2.752 124.138 121.223 0.271 0.000 2.325 223 L HA 0.885 5.226 4.340 0.001 0.000 0.278 223 L C -0.276 176.614 176.870 0.034 0.000 1.023 223 L CA -1.225 53.668 54.840 0.089 0.000 0.811 223 L CB 2.099 44.262 42.059 0.172 0.000 1.249 223 L HN 0.939 nan 8.230 nan 0.000 0.431 224 A N 2.181 124.917 122.820 -0.141 0.000 3.317 224 A HA 0.649 4.969 4.320 0.001 0.000 0.307 224 A C 0.461 177.910 177.584 -0.225 0.000 1.003 224 A CA 0.126 52.002 52.037 -0.268 0.000 0.882 224 A CB 0.171 18.698 19.000 -0.788 0.000 1.136 224 A HN 1.010 nan 8.150 nan 0.000 0.488 225 G N 0.978 109.715 108.800 -0.104 0.000 2.559 225 G HA2 -0.302 3.658 3.960 0.001 0.000 0.282 225 G HA3 -0.302 3.658 3.960 0.001 0.000 0.282 225 G C 0.826 175.691 174.900 -0.058 0.000 1.177 225 G CA 0.441 45.501 45.100 -0.067 0.000 0.960 225 G HN 0.465 nan 8.290 nan 0.000 0.540 226 E N 1.624 121.794 120.200 -0.050 0.000 2.274 226 E HA 0.257 4.607 4.350 0.001 0.000 0.194 226 E C 1.632 178.197 176.600 -0.058 0.000 0.996 226 E CA 0.908 57.283 56.400 -0.041 0.000 0.840 226 E CB -0.206 29.482 29.700 -0.019 0.000 0.772 226 E HN 0.950 nan 8.360 nan 0.000 0.491 227 A N 1.913 124.682 122.820 -0.084 0.000 2.366 227 A HA 0.277 4.597 4.320 0.001 0.000 0.272 227 A C 0.262 177.752 177.584 -0.158 0.000 1.135 227 A CA -0.261 51.707 52.037 -0.115 0.000 0.804 227 A CB 0.470 19.401 19.000 -0.115 0.000 1.064 227 A HN -0.075 nan 8.150 nan 0.000 0.499 228 R N 3.648 124.057 120.500 -0.152 0.000 2.288 228 R HA 0.402 4.742 4.340 0.001 0.000 0.326 228 R C -1.517 174.669 176.300 -0.189 0.000 0.959 228 R CA -0.539 55.475 56.100 -0.143 0.000 0.834 228 R CB 0.615 30.846 30.300 -0.115 0.000 1.157 228 R HN 0.609 nan 8.270 nan 0.000 0.470 229 L N 3.301 124.351 121.223 -0.289 0.000 2.309 229 L HA 0.414 4.754 4.340 0.001 0.000 0.282 229 L C 0.690 177.548 176.870 -0.019 0.000 1.036 229 L CA -0.450 54.201 54.840 -0.315 0.000 0.806 229 L CB 1.399 43.050 42.059 -0.681 0.000 1.220 229 L HN 0.500 nan 8.230 nan 0.000 0.429 230 T N 2.421 117.009 114.554 0.056 0.000 2.909 230 T HA 0.595 4.946 4.350 0.001 0.000 0.289 230 T C 0.063 174.902 174.700 0.231 0.000 1.005 230 T CA -0.241 61.955 62.100 0.160 0.000 1.084 230 T CB 1.561 70.500 68.868 0.118 0.000 0.975 230 T HN 0.315 nan 8.240 nan 0.000 0.509 231 V N 2.743 122.807 119.914 0.250 0.000 2.789 231 V HA 0.462 4.582 4.120 0.001 0.000 0.311 231 V C -0.153 176.052 176.094 0.185 0.000 1.073 231 V CA -1.005 61.450 62.300 0.258 0.000 0.921 231 V CB 2.122 34.115 31.823 0.282 0.000 1.009 231 V HN 0.675 nan 8.190 nan 0.000 0.426 232 V N 6.261 126.275 119.914 0.168 0.000 2.455 232 V HA 0.440 4.560 4.120 0.001 0.000 0.273 232 V C -2.248 173.876 176.094 0.049 0.000 1.045 232 V CA -1.832 60.527 62.300 0.099 0.000 0.976 232 V CB 1.573 33.449 31.823 0.088 0.000 0.993 232 V HN 0.838 nan 8.190 nan 0.000 0.475 233 P HA 0.228 nan 4.420 nan 0.000 0.275 233 P C -0.644 176.616 177.300 -0.066 0.000 1.276 233 P CA 0.224 63.325 63.100 0.001 0.000 0.782 233 P CB 0.737 32.445 31.700 0.013 0.000 0.851 234 V N 1.381 121.231 119.914 -0.106 0.000 2.881 234 V HA 0.868 4.988 4.120 0.001 0.000 0.316 234 V C 0.027 176.030 176.094 -0.152 0.000 1.070 234 V CA -0.893 61.281 62.300 -0.209 0.000 0.976 234 V CB 1.959 33.514 31.823 -0.446 0.000 1.038 234 V HN 0.504 nan 8.190 nan 0.000 0.446 235 S N 0.799 116.392 115.700 -0.178 0.000 2.718 235 S HA 0.463 4.933 4.470 0.001 0.000 0.300 235 S C 0.801 175.290 174.600 -0.185 0.000 1.117 235 S CA 0.175 58.297 58.200 -0.129 0.000 1.002 235 S CB 1.637 64.779 63.200 -0.095 0.000 1.092 235 S HN 1.012 nan 8.310 nan 0.000 0.542 236 E N 0.510 120.637 120.200 -0.122 0.000 2.038 236 E HA -0.223 4.128 4.350 0.001 0.000 0.195 236 E C 1.372 177.883 176.600 -0.148 0.000 1.000 236 E CA 1.639 57.958 56.400 -0.134 0.000 0.803 236 E CB -0.161 29.522 29.700 -0.028 0.000 0.750 236 E HN 0.698 nan 8.360 nan 0.000 0.448 237 E N 0.638 120.778 120.200 -0.099 0.000 2.118 237 E HA -0.206 4.144 4.350 0.001 0.000 0.195 237 E C 1.946 178.481 176.600 -0.108 0.000 0.992 237 E CA 1.110 57.459 56.400 -0.084 0.000 0.804 237 E CB -0.239 29.427 29.700 -0.057 0.000 0.741 237 E HN 0.460 nan 8.360 nan 0.000 0.458 238 E N 0.284 120.398 120.200 -0.145 0.000 2.072 238 E HA -0.108 4.243 4.350 0.001 0.000 0.191 238 E C 2.215 178.691 176.600 -0.206 0.000 0.985 238 E CA 1.011 57.311 56.400 -0.168 0.000 0.801 238 E CB 0.043 29.620 29.700 -0.206 0.000 0.750 238 E HN 0.014 nan 8.360 nan 0.000 0.452 239 V N 1.273 121.000 119.914 -0.311 0.000 2.332 239 V HA -0.293 3.827 4.120 0.001 0.000 0.248 239 V C 2.429 178.416 176.094 -0.177 0.000 1.055 239 V CA 1.969 64.061 62.300 -0.346 0.000 1.038 239 V CB -0.523 30.844 31.823 -0.761 0.000 0.651 239 V HN 0.229 nan 8.190 nan 0.000 0.450 240 R N 0.200 120.607 120.500 -0.154 0.000 2.080 240 R HA -0.229 4.112 4.340 0.001 0.000 0.236 240 R C 2.341 178.616 176.300 -0.042 0.000 1.137 240 R CA 2.298 58.349 56.100 -0.082 0.000 0.943 240 R CB -0.276 29.987 30.300 -0.062 0.000 0.846 240 R HN 0.642 nan 8.270 nan 0.000 0.431 241 E N -0.163 120.011 120.200 -0.042 0.000 2.110 241 E HA -0.180 4.171 4.350 0.001 0.000 0.193 241 E C 1.923 178.531 176.600 0.013 0.000 0.988 241 E CA 1.124 57.514 56.400 -0.017 0.000 0.804 241 E CB -0.131 29.554 29.700 -0.026 0.000 0.745 241 E HN 0.479 nan 8.360 nan 0.000 0.458 242 A N 1.051 123.889 122.820 0.030 0.000 1.933 242 A HA -0.151 4.169 4.320 0.001 0.000 0.218 242 A C 2.161 179.802 177.584 0.095 0.000 1.175 242 A CA 1.066 53.164 52.037 0.101 0.000 0.628 242 A CB -0.506 18.649 19.000 0.259 0.000 0.814 242 A HN 0.133 nan 8.150 nan 0.000 0.444 243 L N -0.855 120.409 121.223 0.068 0.000 2.109 243 L HA -0.103 4.237 4.340 0.001 0.000 0.207 243 L C 2.478 179.452 176.870 0.174 0.000 1.086 243 L CA 0.714 55.619 54.840 0.108 0.000 0.760 243 L CB -0.523 41.524 42.059 -0.020 0.000 0.910 243 L HN 0.214 nan 8.230 nan 0.000 0.437 244 V N 0.056 120.018 119.914 0.081 0.000 2.295 244 V HA -0.269 3.852 4.120 0.001 0.000 0.246 244 V C 2.543 178.660 176.094 0.039 0.000 1.049 244 V CA 1.744 64.076 62.300 0.054 0.000 1.024 244 V CB -0.618 31.217 31.823 0.019 0.000 0.648 244 V HN 0.413 nan 8.190 nan 0.000 0.447 245 R N -0.285 120.238 120.500 0.037 0.000 2.241 245 R HA -0.062 4.278 4.340 0.001 0.000 0.224 245 R C 2.216 178.524 176.300 0.014 0.000 1.101 245 R CA 1.276 57.388 56.100 0.019 0.000 0.995 245 R CB -0.255 30.058 30.300 0.021 0.000 0.870 245 R HN 0.395 nan 8.270 nan 0.000 0.463 246 S N -1.010 114.719 115.700 0.049 0.000 2.524 246 S HA 0.136 4.607 4.470 0.001 0.000 0.216 246 S C 0.950 175.483 174.600 -0.111 0.000 0.987 246 S CA 0.646 58.859 58.200 0.023 0.000 0.909 246 S CB 1.179 64.473 63.200 0.156 0.000 0.781 246 S HN 0.629 nan 8.310 nan 0.000 0.521 247 G N 0.715 109.454 108.800 -0.102 0.000 2.173 247 G HA2 -0.190 3.770 3.960 0.001 0.000 0.174 247 G HA3 -0.190 3.770 3.960 0.001 0.000 0.174 247 G C -0.439 174.267 174.900 -0.324 0.000 1.025 247 G CA -0.616 44.359 45.100 -0.207 0.000 0.706 247 G HN 0.410 nan 8.290 nan 0.000 0.499 248 Y N -0.113 120.157 120.300 -0.051 0.000 2.446 248 Y HA 0.641 5.191 4.550 0.001 0.000 0.338 248 Y C 0.613 176.472 175.900 -0.069 0.000 1.055 248 Y CA -0.920 57.143 58.100 -0.061 0.000 1.101 248 Y CB 1.544 39.972 38.460 -0.054 0.000 1.221 248 Y HN 0.096 nan 8.280 nan 0.000 0.460 249 K N 2.087 122.534 120.400 0.078 0.000 2.227 249 K HA 0.486 4.806 4.320 0.001 0.000 0.280 249 K C -1.334 175.245 176.600 -0.034 0.000 1.041 249 K CA -0.503 55.783 56.287 -0.002 0.000 0.905 249 K CB 0.789 33.257 32.500 -0.052 0.000 1.068 249 K HN 0.532 nan 8.250 nan 0.000 0.470 250 V N 6.916 126.799 119.914 -0.052 0.000 2.387 250 V HA 0.098 4.218 4.120 0.001 0.000 0.260 250 V C 1.310 177.303 176.094 -0.168 0.000 1.054 250 V CA -0.291 61.954 62.300 -0.092 0.000 0.967 250 V CB 0.654 32.447 31.823 -0.049 0.000 1.036 250 V HN 0.801 nan 8.190 nan 0.000 0.481 251 R N 2.594 122.890 120.500 -0.339 0.000 2.161 251 R HA 0.149 4.490 4.340 0.001 0.000 0.213 251 R C 0.145 176.291 176.300 -0.255 0.000 1.055 251 R CA 0.442 56.224 56.100 -0.529 0.000 0.996 251 R CB 0.126 29.578 30.300 -1.412 0.000 0.901 251 R HN 0.806 nan 8.270 nan 0.000 0.456 252 D N -1.013 119.356 120.400 -0.052 0.000 2.745 252 D HA 0.323 4.963 4.640 0.001 0.000 0.221 252 D C -2.114 174.312 176.300 0.210 0.000 1.237 252 D CA -0.550 53.548 54.000 0.162 0.000 0.781 252 D CB 1.253 42.288 40.800 0.392 0.000 1.575 252 D HN -0.156 nan 8.370 nan 0.000 0.482 253 L N 2.980 124.334 121.223 0.218 0.000 2.596 253 L HA 0.567 4.907 4.340 0.001 0.000 0.265 253 L C -1.513 175.533 176.870 0.295 0.000 0.962 253 L CA -0.112 54.877 54.840 0.249 0.000 0.891 253 L CB 1.398 43.536 42.059 0.133 0.000 1.248 253 L HN 0.532 nan 8.230 nan 0.000 0.410 254 R N 2.485 123.247 120.500 0.438 0.000 2.778 254 R HA 0.888 5.229 4.340 0.001 0.000 0.277 254 R C -0.836 175.813 176.300 0.581 0.000 0.977 254 R CA -0.947 55.435 56.100 0.470 0.000 0.950 254 R CB 2.135 32.734 30.300 0.498 0.000 1.165 254 R HN 0.483 nan 8.270 nan 0.000 0.474 255 T N 1.288 116.100 114.554 0.431 0.000 2.841 255 T HA 0.281 4.631 4.350 0.001 0.000 0.283 255 T C -1.643 173.040 174.700 -0.029 0.000 1.000 255 T CA -0.539 61.697 62.100 0.225 0.000 0.977 255 T CB 0.873 69.813 68.868 0.120 0.000 0.979 255 T HN 0.414 nan 8.240 nan 0.000 0.446 256 Y N 3.343 123.250 120.300 -0.655 0.000 2.352 256 Y HA 0.660 5.210 4.550 0.001 0.000 0.339 256 Y C -0.901 174.719 175.900 -0.466 0.000 0.992 256 Y CA -1.223 56.309 58.100 -0.946 0.000 1.100 256 Y CB 0.627 37.905 38.460 -1.970 0.000 1.192 256 Y HN 0.564 nan 8.280 nan 0.000 0.458 257 I N 7.498 127.535 120.570 -0.887 0.000 2.315 257 I HA 0.181 4.352 4.170 0.001 0.000 0.291 257 I C -0.231 175.397 176.117 -0.815 0.000 1.006 257 I CA -0.708 60.219 61.300 -0.621 0.000 1.265 257 I CB 1.166 38.940 38.000 -0.377 0.000 1.387 257 I HN 0.652 nan 8.210 nan 0.000 0.475 258 M N 10.784 130.124 119.600 -0.434 0.000 2.427 258 M HA 0.171 4.652 4.480 0.001 0.000 0.345 258 M C -2.103 174.047 176.300 -0.250 0.000 1.653 258 M CA -1.426 53.718 55.300 -0.260 0.000 1.138 258 M CB -0.140 32.385 32.600 -0.125 0.000 1.995 258 M HN 0.242 nan 8.290 nan 0.000 0.459 259 P HA 0.087 nan 4.420 nan 0.000 0.271 259 P C -0.187 177.024 177.300 -0.150 0.000 1.233 259 P CA 0.010 63.013 63.100 -0.162 0.000 0.789 259 P CB 0.395 32.048 31.700 -0.079 0.000 0.951 260 A N 1.951 124.735 122.820 -0.060 0.000 1.917 260 A HA -0.251 4.069 4.320 0.001 0.000 0.219 260 A C 2.030 179.595 177.584 -0.031 0.000 1.182 260 A CA 2.364 54.380 52.037 -0.034 0.000 0.633 260 A CB -2.144 16.861 19.000 0.008 0.000 0.819 260 A HN 0.847 nan 8.150 nan 0.000 0.448 261 H N -1.531 117.520 119.070 -0.030 0.000 2.545 261 H HA 0.226 4.783 4.556 0.001 0.000 0.282 261 H C 1.054 176.363 175.328 -0.031 0.000 1.020 261 H CA 1.251 57.283 56.048 -0.026 0.000 1.243 261 H CB -0.323 29.426 29.762 -0.022 0.000 1.377 261 H HN 0.379 nan 8.280 nan 0.000 0.581 262 L N 0.510 121.445 121.223 -0.481 0.000 2.769 262 L HA 0.213 4.553 4.340 0.001 0.000 0.240 262 L C -0.084 176.666 176.870 -0.200 0.000 1.163 262 L CA -0.050 54.577 54.840 -0.356 0.000 0.962 262 L CB 0.230 42.039 42.059 -0.416 0.000 1.258 262 L HN 0.302 nan 8.230 nan 0.000 0.513 263 Q N 0.573 120.286 119.800 -0.144 0.000 2.456 263 Q HA 0.151 4.491 4.340 0.001 0.000 0.234 263 Q C 0.754 176.718 176.000 -0.061 0.000 1.061 263 Q CA -0.155 55.588 55.803 -0.101 0.000 0.896 263 Q CB 0.905 29.596 28.738 -0.079 0.000 1.233 263 Q HN 0.169 nan 8.270 nan 0.000 0.506 264 T N -2.207 112.310 114.554 -0.062 0.000 3.044 264 T HA 0.323 4.673 4.350 0.001 0.000 0.260 264 T C 1.237 175.944 174.700 0.012 0.000 1.019 264 T CA 0.243 62.325 62.100 -0.030 0.000 0.921 264 T CB 0.597 69.433 68.868 -0.053 0.000 1.053 264 T HN 0.730 nan 8.240 nan 0.000 0.533 265 G N 1.474 110.299 108.800 0.041 0.000 2.195 265 G HA2 -0.340 3.620 3.960 0.001 0.000 0.246 265 G HA3 -0.340 3.620 3.960 0.001 0.000 0.246 265 G C 0.949 175.971 174.900 0.204 0.000 0.984 265 G CA 0.516 45.700 45.100 0.140 0.000 0.633 265 G HN 1.307 nan 8.290 nan 0.000 0.525 266 V N -1.251 118.711 119.914 0.081 0.000 3.541 266 V HA 0.506 4.627 4.120 0.001 0.000 0.267 266 V C 0.409 176.522 176.094 0.031 0.000 1.213 266 V CA 1.539 63.903 62.300 0.107 0.000 1.149 266 V CB -0.458 31.376 31.823 0.018 0.000 0.822 266 V HN 1.015 nan 8.190 nan 0.000 0.462 267 D N -0.834 119.363 120.400 -0.339 0.000 2.893 267 D HA 0.185 4.825 4.640 0.001 0.000 0.346 267 D C -0.837 174.810 176.300 -1.088 0.000 1.402 267 D CA 0.227 53.606 54.000 -1.034 0.000 0.815 267 D CB -0.053 40.486 40.800 -0.434 0.000 1.403 267 D HN 0.138 nan 8.370 nan 0.000 0.484 268 D N -0.139 119.605 120.400 -1.093 0.000 2.720 268 D HA 0.178 4.818 4.640 0.001 0.000 0.285 268 D C -0.125 175.994 176.300 -0.301 0.000 1.359 268 D CA -0.405 53.269 54.000 -0.543 0.000 0.818 268 D CB -0.033 40.521 40.800 -0.410 0.000 1.108 268 D HN 0.307 nan 8.370 nan 0.000 0.474 269 V N 1.271 121.024 119.914 -0.267 0.000 2.673 269 V HA 0.019 4.139 4.120 0.001 0.000 0.303 269 V C 0.912 176.944 176.094 -0.103 0.000 1.046 269 V CA 0.334 62.551 62.300 -0.139 0.000 1.126 269 V CB 1.034 32.792 31.823 -0.108 0.000 0.934 269 V HN 0.062 nan 8.190 nan 0.000 0.487 270 K N 5.054 125.416 120.400 -0.063 0.000 2.276 270 K HA 0.374 4.695 4.320 0.001 0.000 0.198 270 K C 0.586 177.142 176.600 -0.075 0.000 1.052 270 K CA 1.033 57.280 56.287 -0.067 0.000 0.984 270 K CB 0.467 32.937 32.500 -0.049 0.000 0.836 270 K HN 0.860 nan 8.250 nan 0.000 0.490 271 G N -0.068 108.712 108.800 -0.034 0.000 2.645 271 G HA2 0.487 4.448 3.960 0.001 0.000 0.292 271 G HA3 0.487 4.448 3.960 0.001 0.000 0.292 271 G C -1.670 173.260 174.900 0.050 0.000 1.415 271 G CA -0.524 44.553 45.100 -0.038 0.000 0.785 271 G HN -0.148 nan 8.290 nan 0.000 0.483 272 V N 0.505 120.439 119.914 0.032 0.000 2.656 272 V HA 0.664 4.784 4.120 0.001 0.000 0.307 272 V C -0.753 175.399 176.094 0.096 0.000 1.051 272 V CA -0.715 61.626 62.300 0.068 0.000 0.893 272 V CB 1.293 33.168 31.823 0.087 0.000 0.999 272 V HN 0.831 nan 8.190 nan 0.000 0.426 273 F N 3.343 123.379 119.950 0.144 0.000 2.458 273 F HA 0.840 5.367 4.527 0.001 0.000 0.330 273 F C -1.125 174.914 175.800 0.400 0.000 1.082 273 F CA -1.438 56.706 58.000 0.240 0.000 0.995 273 F CB 1.224 40.292 39.000 0.113 0.000 1.170 273 F HN 0.395 nan 8.300 nan 0.000 0.478 274 F N 3.034 123.300 119.950 0.527 0.000 2.467 274 F HA 0.796 5.324 4.527 0.001 0.000 0.336 274 F C -1.009 174.994 175.800 0.338 0.000 1.123 274 F CA -0.871 57.304 58.000 0.292 0.000 0.964 274 F CB 1.245 40.313 39.000 0.113 0.000 1.136 274 F HN 0.919 nan 8.300 nan 0.000 0.447 275 A N 5.634 128.282 122.820 -0.287 0.000 2.343 275 A HA 0.556 4.876 4.320 0.001 0.000 0.316 275 A C -2.262 175.083 177.584 -0.397 0.000 1.104 275 A CA -0.471 51.474 52.037 -0.154 0.000 0.768 275 A CB 0.600 19.609 19.000 0.016 0.000 1.213 275 A HN 0.833 nan 8.150 nan 0.000 0.456 276 W N 3.314 124.446 121.300 -0.280 0.000 2.318 276 W HA 0.682 5.343 4.660 0.000 0.000 0.315 276 W C -0.572 175.890 176.519 -0.095 0.000 1.033 276 W CA -1.275 55.956 57.345 -0.190 0.000 1.275 276 W CB 0.954 30.413 29.460 -0.002 0.000 1.250 276 W HN 0.930 nan 8.180 nan 0.000 0.421 277 A N 5.229 128.107 122.820 0.096 0.000 2.365 277 A HA 0.681 5.001 4.320 0.001 0.000 0.318 277 A C -1.344 176.328 177.584 0.146 0.000 1.091 277 A CA -0.745 51.254 52.037 -0.064 0.000 0.763 277 A CB 1.823 20.593 19.000 -0.382 0.000 1.248 277 A HN 0.619 nan 8.150 nan 0.000 0.442 278 Q N 1.449 121.340 119.800 0.152 0.000 2.325 278 Q HA 0.371 4.712 4.340 0.001 0.000 0.270 278 Q C -0.681 175.397 176.000 0.130 0.000 1.020 278 Q CA -0.590 55.278 55.803 0.108 0.000 0.785 278 Q CB 1.247 29.942 28.738 -0.071 0.000 1.259 278 Q HN 0.712 nan 8.270 nan 0.000 0.452 279 K N 2.781 123.197 120.400 0.027 0.000 2.412 279 K HA 0.188 4.509 4.320 0.001 0.000 0.281 279 K C -0.676 175.812 176.600 -0.186 0.000 1.027 279 K CA -0.141 55.980 56.287 -0.278 0.000 0.989 279 K CB 0.819 33.128 32.500 -0.318 0.000 0.935 279 K HN 0.483 nan 8.250 nan 0.000 0.475 280 V N 0.000 119.799 119.914 -0.191 0.000 2.409 280 V HA 0.000 4.120 4.120 0.001 0.000 0.244 280 V CA 0.000 62.225 62.300 -0.125 0.000 1.235 280 V CB 0.000 31.768 31.823 -0.091 0.000 1.184 280 V HN 0.000 nan 8.190 nan 0.000 0.556