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 3hcf_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 0.000 177.303 177.300 0.005 0.000 1.155 14 P CA 0.000 63.103 63.100 0.005 0.000 0.800 14 P CB 0.000 31.702 31.700 0.004 0.000 0.726 15 D N 0.111 120.512 120.400 0.002 0.000 2.225 15 D HA 0.383 5.023 4.640 -0.001 0.000 0.248 15 D C 0.999 177.295 176.300 -0.007 0.000 1.096 15 D CA 0.263 54.263 54.000 -0.001 0.000 0.863 15 D CB 1.857 42.656 40.800 -0.002 0.000 1.156 15 D HN 0.371 nan 8.370 nan 0.000 0.450 16 S N 2.631 118.326 115.700 -0.009 0.000 2.371 16 S HA -0.018 4.452 4.470 -0.001 0.000 0.219 16 S C 2.116 176.686 174.600 -0.049 0.000 1.040 16 S CA 0.574 58.757 58.200 -0.029 0.000 0.958 16 S CB -0.440 62.751 63.200 -0.015 0.000 0.860 16 S HN 0.512 nan 8.310 nan 0.000 0.487 17 A N 3.763 126.565 122.820 -0.031 0.000 1.906 17 A HA -0.159 4.160 4.320 -0.001 0.000 0.222 17 A C 0.171 177.736 177.584 -0.033 0.000 1.282 17 A CA 2.409 54.429 52.037 -0.028 0.000 0.675 17 A CB -2.226 16.769 19.000 -0.008 0.000 0.838 17 A HN 0.513 nan 8.150 nan 0.000 0.469 18 P HA -0.125 nan 4.420 nan 0.000 0.213 18 P C 1.861 179.146 177.300 -0.026 0.000 1.170 18 P CA 1.843 64.933 63.100 -0.017 0.000 0.902 18 P CB -0.574 31.120 31.700 -0.011 0.000 0.789 19 G N -0.163 108.614 108.800 -0.038 0.000 2.586 19 G HA2 -0.357 3.603 3.960 -0.001 0.000 0.218 19 G HA3 -0.357 3.603 3.960 -0.001 0.000 0.218 19 G C 1.543 176.398 174.900 -0.075 0.000 1.216 19 G CA 1.347 46.419 45.100 -0.047 0.000 0.786 19 G HN 0.300 nan 8.290 nan 0.000 0.583 20 Q N 0.160 119.868 119.800 -0.152 0.000 2.084 20 Q HA -0.305 4.035 4.340 -0.001 0.000 0.215 20 Q C 2.989 178.955 176.000 -0.056 0.000 1.020 20 Q CA 2.019 57.705 55.803 -0.195 0.000 0.887 20 Q CB -0.474 28.132 28.738 -0.220 0.000 0.975 20 Q HN 0.511 nan 8.270 nan 0.000 0.413 21 A N 0.547 123.354 122.820 -0.021 0.000 1.972 21 A HA -0.097 4.222 4.320 -0.001 0.000 0.219 21 A C 2.252 179.854 177.584 0.031 0.000 1.169 21 A CA 1.562 53.613 52.037 0.023 0.000 0.635 21 A CB -0.741 18.272 19.000 0.021 0.000 0.810 21 A HN 0.458 nan 8.150 nan 0.000 0.446 22 A N -0.394 122.433 122.820 0.010 0.000 1.858 22 A HA -0.030 4.290 4.320 -0.001 0.000 0.216 22 A C 2.222 179.819 177.584 0.021 0.000 1.190 22 A CA 1.811 53.855 52.037 0.011 0.000 0.617 22 A CB -1.159 17.841 19.000 -0.001 0.000 0.827 22 A HN 0.382 nan 8.150 nan 0.000 0.443 23 V N -0.030 119.901 119.914 0.028 0.000 2.220 23 V HA -0.365 3.755 4.120 -0.001 0.000 0.250 23 V C 3.100 179.276 176.094 0.137 0.000 1.056 23 V CA 2.491 64.835 62.300 0.073 0.000 1.016 23 V CB -1.407 30.481 31.823 0.108 0.000 0.639 23 V HN 0.676 nan 8.190 nan 0.000 0.446 24 A N -0.965 121.926 122.820 0.120 0.000 1.903 24 A HA -0.336 3.983 4.320 -0.001 0.000 0.219 24 A C 2.524 180.251 177.584 0.240 0.000 1.191 24 A CA 2.812 54.989 52.037 0.232 0.000 0.638 24 A CB -1.087 18.063 19.000 0.251 0.000 0.823 24 A HN 0.535 nan 8.150 nan 0.000 0.451 25 S N -0.667 115.114 115.700 0.136 0.000 2.359 25 S HA -0.151 4.319 4.470 -0.001 0.000 0.222 25 S C 2.251 176.901 174.600 0.084 0.000 1.038 25 S CA 2.110 60.369 58.200 0.097 0.000 1.051 25 S CB -0.671 62.560 63.200 0.052 0.000 0.944 25 S HN 1.031 nan 8.310 nan 0.000 0.433 26 A N -0.140 122.694 122.820 0.023 0.000 1.917 26 A HA -0.137 4.182 4.320 -0.001 0.000 0.219 26 A C 1.958 179.513 177.584 -0.048 0.000 1.182 26 A CA 1.969 53.965 52.037 -0.070 0.000 0.633 26 A CB -1.247 17.632 19.000 -0.201 0.000 0.819 26 A HN 0.763 nan 8.150 nan 0.000 0.448 27 Y N -0.322 120.045 120.300 0.112 0.000 2.571 27 Y HA -0.097 4.452 4.550 -0.001 0.000 0.294 27 Y C 2.244 178.260 175.900 0.194 0.000 1.141 27 Y CA 0.900 59.093 58.100 0.155 0.000 1.308 27 Y CB 0.168 38.690 38.460 0.104 0.000 1.002 27 Y HN 0.300 nan 8.280 nan 0.000 0.551 28 Q N -0.024 119.935 119.800 0.265 0.000 2.515 28 Q HA -0.049 4.290 4.340 -0.001 0.000 0.212 28 Q C 1.452 177.550 176.000 0.163 0.000 0.970 28 Q CA 0.892 56.812 55.803 0.195 0.000 0.941 28 Q CB -0.010 28.812 28.738 0.139 0.000 0.998 28 Q HN 0.500 nan 8.270 nan 0.000 0.518 29 R N -1.207 119.395 120.500 0.170 0.000 2.476 29 R HA 0.145 4.484 4.340 -0.001 0.000 0.276 29 R C -0.164 176.238 176.300 0.170 0.000 0.941 29 R CA -0.414 55.762 56.100 0.126 0.000 1.088 29 R CB 0.501 30.837 30.300 0.059 0.000 1.216 29 R HN 0.035 nan 8.270 nan 0.000 0.533 30 F N 2.767 122.778 119.950 0.102 0.000 2.602 30 F HA -0.058 4.469 4.527 -0.001 0.000 0.385 30 F C -0.101 175.776 175.800 0.130 0.000 1.063 30 F CA 0.738 58.824 58.000 0.144 0.000 1.233 30 F CB 0.483 39.652 39.000 0.281 0.000 1.067 30 F HN -0.076 nan 8.300 nan 0.000 0.564 31 E N 8.402 128.421 120.200 -0.302 0.000 2.101 31 E HA 0.174 4.524 4.350 -0.001 0.000 0.260 31 E C -1.936 174.479 176.600 -0.309 0.000 0.897 31 E CA -1.744 54.548 56.400 -0.179 0.000 0.744 31 E CB 1.256 30.904 29.700 -0.087 0.000 1.140 31 E HN 0.428 nan 8.360 nan 0.000 0.419 32 P HA -0.260 nan 4.420 nan 0.000 0.217 32 P C 1.302 178.625 177.300 0.039 0.000 1.158 32 P CA 1.075 64.215 63.100 0.067 0.000 0.887 32 P CB 0.291 32.112 31.700 0.202 0.000 0.792 33 R N -0.418 120.098 120.500 0.027 0.000 2.115 33 R HA -0.151 4.189 4.340 -0.001 0.000 0.239 33 R C 2.286 178.581 176.300 -0.009 0.000 1.133 33 R CA 2.201 58.315 56.100 0.024 0.000 0.935 33 R CB -1.856 28.468 30.300 0.040 0.000 0.853 33 R HN 0.182 nan 8.270 nan 0.000 0.433 34 A N -0.073 122.727 122.820 -0.032 0.000 1.908 34 A HA -0.229 4.091 4.320 -0.001 0.000 0.218 34 A C 2.170 179.735 177.584 -0.031 0.000 1.181 34 A CA 1.588 53.604 52.037 -0.036 0.000 0.627 34 A CB -0.852 18.119 19.000 -0.048 0.000 0.818 34 A HN 0.471 nan 8.150 nan 0.000 0.445 35 Y N 0.580 120.761 120.300 -0.199 0.000 2.128 35 Y HA -0.190 4.359 4.550 -0.001 0.000 0.284 35 Y C 1.992 177.844 175.900 -0.079 0.000 1.154 35 Y CA 1.842 59.861 58.100 -0.136 0.000 1.149 35 Y CB -0.419 37.941 38.460 -0.168 0.000 0.976 35 Y HN 0.225 nan 8.280 nan 0.000 0.505 36 L N -0.124 121.017 121.223 -0.137 0.000 2.012 36 L HA -0.264 4.076 4.340 -0.001 0.000 0.210 36 L C 2.771 179.502 176.870 -0.231 0.000 1.073 36 L CA 1.943 56.591 54.840 -0.320 0.000 0.748 36 L CB -0.659 41.079 42.059 -0.535 0.000 0.891 36 L HN 0.165 nan 8.230 nan 0.000 0.431 37 R N 0.364 120.802 120.500 -0.103 0.000 2.083 37 R HA -0.192 4.148 4.340 -0.001 0.000 0.237 37 R C 2.086 178.316 176.300 -0.118 0.000 1.137 37 R CA 1.954 58.029 56.100 -0.042 0.000 0.951 37 R CB -0.134 30.158 30.300 -0.014 0.000 0.851 37 R HN 0.369 nan 8.270 nan 0.000 0.434 38 N N 0.272 118.867 118.700 -0.175 0.000 2.309 38 N HA -0.105 4.635 4.740 -0.001 0.000 0.182 38 N C 0.704 176.021 175.510 -0.322 0.000 1.018 38 N CA 1.174 54.107 53.050 -0.195 0.000 0.876 38 N CB -0.057 38.341 38.487 -0.148 0.000 0.972 38 N HN 0.376 nan 8.380 nan 0.000 0.434 39 N N -1.571 116.821 118.700 -0.512 0.000 2.297 39 N HA 0.090 4.830 4.740 -0.001 0.000 0.208 39 N C 0.047 174.976 175.510 -0.967 0.000 1.176 39 N CA 0.167 52.706 53.050 -0.852 0.000 0.882 39 N CB 0.598 38.284 38.487 -1.335 0.000 1.134 39 N HN 0.273 nan 8.380 nan 0.000 0.489 40 Y N 0.411 120.569 120.300 -0.236 0.000 2.675 40 Y HA 0.542 5.091 4.550 -0.001 0.000 0.248 40 Y C 0.437 176.388 175.900 0.085 0.000 1.161 40 Y CA -0.593 57.449 58.100 -0.096 0.000 1.203 40 Y CB 1.090 39.344 38.460 -0.344 0.000 1.262 40 Y HN -0.081 nan 8.280 nan 0.000 0.544 41 A N 0.347 123.223 122.820 0.093 0.000 2.350 41 A HA 0.745 5.065 4.320 -0.001 0.000 0.318 41 A C -2.778 174.804 177.584 -0.003 0.000 1.132 41 A CA -2.126 49.954 52.037 0.071 0.000 0.811 41 A CB 0.727 19.758 19.000 0.051 0.000 1.313 41 A HN -0.138 nan 8.150 nan 0.000 0.454 42 P HA 0.107 nan 4.420 nan 0.000 0.266 42 P C -1.881 175.392 177.300 -0.045 0.000 1.193 42 P CA -0.441 62.640 63.100 -0.031 0.000 0.770 42 P CB 0.035 31.721 31.700 -0.022 0.000 0.836 43 P HA 0.015 nan 4.420 nan 0.000 0.220 43 P C 1.276 178.523 177.300 -0.088 0.000 1.152 43 P CA 1.274 64.340 63.100 -0.057 0.000 0.812 43 P CB 0.054 31.696 31.700 -0.096 0.000 0.792 44 R N -0.571 119.853 120.500 -0.126 0.000 2.120 44 R HA -0.006 4.333 4.340 -0.001 0.000 0.234 44 R C 2.331 178.588 176.300 -0.071 0.000 1.123 44 R CA 1.487 57.503 56.100 -0.139 0.000 0.975 44 R CB -1.206 28.961 30.300 -0.222 0.000 0.866 44 R HN 0.231 nan 8.270 nan 0.000 0.446 45 G N 0.859 109.642 108.800 -0.028 0.000 2.813 45 G HA2 -0.166 3.793 3.960 -0.001 0.000 0.209 45 G HA3 -0.166 3.793 3.960 -0.001 0.000 0.209 45 G C -0.122 174.728 174.900 -0.083 0.000 1.150 45 G CA -0.202 44.929 45.100 0.053 0.000 0.785 45 G HN 0.215 nan 8.290 nan 0.000 0.535 46 D N 0.619 120.969 120.400 -0.083 0.000 2.359 46 D HA 0.168 4.807 4.640 -0.001 0.000 0.250 46 D C 1.493 177.703 176.300 -0.150 0.000 1.264 46 D CA -0.201 53.743 54.000 -0.094 0.000 0.911 46 D CB 0.237 41.017 40.800 -0.034 0.000 1.056 46 D HN 0.045 nan 8.370 nan 0.000 0.499 47 L N 3.120 124.198 121.223 -0.241 0.000 2.599 47 L HA 0.033 4.373 4.340 -0.001 0.000 0.230 47 L C 1.819 178.573 176.870 -0.194 0.000 1.141 47 L CA -0.321 54.294 54.840 -0.375 0.000 0.877 47 L CB -0.218 41.471 42.059 -0.615 0.000 1.009 47 L HN 0.581 nan 8.230 nan 0.000 0.447 48 C N -0.249 119.013 119.300 -0.063 0.000 2.453 48 C HA -0.078 4.381 4.460 -0.001 0.000 0.277 48 C C 1.626 176.642 174.990 0.043 0.000 1.262 48 C CA 0.180 59.211 59.018 0.022 0.000 1.718 48 C CB -0.765 26.982 27.740 0.012 0.000 2.031 48 C HN 0.515 nan 8.230 nan 0.000 0.480 49 N N 1.314 120.030 118.700 0.026 0.000 2.452 49 N HA 0.075 4.814 4.740 -0.001 0.000 0.266 49 N C -1.801 173.746 175.510 0.063 0.000 1.175 49 N CA -1.194 51.887 53.050 0.051 0.000 0.945 49 N CB 1.248 39.774 38.487 0.066 0.000 1.063 49 N HN 0.234 nan 8.380 nan 0.000 0.472 50 P HA 0.030 nan 4.420 nan 0.000 0.233 50 P C 0.401 177.787 177.300 0.144 0.000 1.167 50 P CA 0.660 63.830 63.100 0.117 0.000 0.770 50 P CB 0.446 32.218 31.700 0.120 0.000 0.837 51 N N -0.069 118.718 118.700 0.145 0.000 2.376 51 N HA -0.006 4.734 4.740 -0.001 0.000 0.177 51 N C 1.411 177.087 175.510 0.277 0.000 1.024 51 N CA 0.634 53.805 53.050 0.203 0.000 0.893 51 N CB -0.772 37.802 38.487 0.146 0.000 0.980 51 N HN 0.129 nan 8.380 nan 0.000 0.439 52 G N 0.279 109.185 108.800 0.177 0.000 2.794 52 G HA2 0.066 4.025 3.960 -0.001 0.000 0.249 52 G HA3 0.066 4.025 3.960 -0.001 0.000 0.249 52 G C 1.185 176.078 174.900 -0.011 0.000 1.236 52 G CA -0.210 44.967 45.100 0.127 0.000 0.880 52 G HN 0.119 nan 8.290 nan 0.000 0.586 53 V N 1.151 120.955 119.914 -0.184 0.000 2.649 53 V HA 0.088 4.208 4.120 -0.001 0.000 0.248 53 V C 2.584 178.563 176.094 -0.192 0.000 1.054 53 V CA 2.578 64.548 62.300 -0.551 0.000 1.073 53 V CB -0.742 30.807 31.823 -0.456 0.000 0.699 53 V HN 0.853 nan 8.190 nan 0.000 0.463 54 G N 0.423 109.166 108.800 -0.095 0.000 2.459 54 G HA2 -0.173 3.787 3.960 -0.001 0.000 0.217 54 G HA3 -0.173 3.787 3.960 -0.001 0.000 0.217 54 G C -0.176 174.697 174.900 -0.045 0.000 1.183 54 G CA 1.180 46.272 45.100 -0.013 0.000 0.776 54 G HN 0.519 nan 8.290 nan 0.000 0.552 55 P HA -0.158 nan 4.420 nan 0.000 0.215 55 P C 1.358 178.684 177.300 0.043 0.000 1.157 55 P CA 1.217 64.271 63.100 -0.078 0.000 0.874 55 P CB -0.144 31.534 31.700 -0.036 0.000 0.790 56 W N 1.360 122.570 121.300 -0.150 0.000 2.335 56 W HA -0.183 4.477 4.660 -0.000 0.000 0.311 56 W C 2.039 178.470 176.519 -0.147 0.000 1.213 56 W CA 1.795 59.052 57.345 -0.146 0.000 1.274 56 W CB -0.433 28.860 29.460 -0.278 0.000 1.148 56 W HN -0.178 nan 8.180 nan 0.000 0.498 57 K N 0.067 120.569 120.400 0.171 0.000 2.009 57 K HA -0.220 4.099 4.320 -0.001 0.000 0.210 57 K C 1.989 178.526 176.600 -0.106 0.000 1.049 57 K CA 2.067 58.383 56.287 0.048 0.000 0.929 57 K CB -1.057 31.594 32.500 0.251 0.000 0.714 57 K HN 0.273 nan 8.250 nan 0.000 0.440 58 L N 0.673 121.911 121.223 0.025 0.000 2.081 58 L HA -0.210 4.129 4.340 -0.001 0.000 0.212 58 L C 2.742 179.562 176.870 -0.085 0.000 1.080 58 L CA 1.263 56.129 54.840 0.043 0.000 0.754 58 L CB -0.388 41.752 42.059 0.135 0.000 0.893 58 L HN 0.184 nan 8.230 nan 0.000 0.433 59 R N -0.897 119.504 120.500 -0.164 0.000 2.092 59 R HA -0.132 4.208 4.340 -0.001 0.000 0.231 59 R C 2.453 178.495 176.300 -0.431 0.000 1.119 59 R CA 1.644 57.605 56.100 -0.232 0.000 0.970 59 R CB -0.339 29.832 30.300 -0.215 0.000 0.864 59 R HN 0.399 nan 8.270 nan 0.000 0.440 60 C N 0.140 119.002 119.300 -0.729 0.000 2.432 60 C HA -0.053 4.406 4.460 -0.001 0.000 0.277 60 C C 2.430 176.860 174.990 -0.934 0.000 1.249 60 C CA 0.509 58.853 59.018 -1.123 0.000 1.725 60 C CB -0.877 25.720 27.740 -1.904 0.000 2.028 60 C HN 0.444 nan 8.230 nan 0.000 0.477 61 L N 1.423 122.280 121.223 -0.610 0.000 2.017 61 L HA -0.137 4.202 4.340 -0.001 0.000 0.208 61 L C 2.860 179.644 176.870 -0.142 0.000 1.073 61 L CA 1.940 56.602 54.840 -0.296 0.000 0.745 61 L CB -0.853 41.197 42.059 -0.015 0.000 0.894 61 L HN 0.324 nan 8.230 nan 0.000 0.432 62 A N -0.651 122.116 122.820 -0.089 0.000 1.902 62 A HA -0.239 4.080 4.320 -0.001 0.000 0.217 62 A C 2.259 179.794 177.584 -0.083 0.000 1.181 62 A CA 1.547 53.579 52.037 -0.008 0.000 0.623 62 A CB -0.550 18.447 19.000 -0.005 0.000 0.818 62 A HN 0.509 nan 8.150 nan 0.000 0.443 63 Q N -0.983 118.713 119.800 -0.174 0.000 2.234 63 Q HA -0.128 4.211 4.340 -0.001 0.000 0.206 63 Q C 2.010 177.877 176.000 -0.221 0.000 0.980 63 Q CA 1.802 57.503 55.803 -0.170 0.000 0.869 63 Q CB -0.328 28.295 28.738 -0.191 0.000 0.912 63 Q HN 0.663 nan 8.270 nan 0.000 0.436 64 T N -0.006 114.340 114.554 -0.347 0.000 2.852 64 T HA -0.011 4.338 4.350 -0.001 0.000 0.256 64 T C 1.281 175.613 174.700 -0.614 0.000 1.038 64 T CA 0.657 62.414 62.100 -0.570 0.000 1.141 64 T CB -0.214 68.251 68.868 -0.673 0.000 0.869 64 T HN 0.203 nan 8.240 nan 0.000 0.439 65 F N 1.455 121.140 119.950 -0.442 0.000 2.365 65 F HA 0.050 4.577 4.527 -0.001 0.000 0.300 65 F C 2.480 178.025 175.800 -0.425 0.000 1.090 65 F CA 0.389 58.065 58.000 -0.540 0.000 1.408 65 F CB -0.153 38.481 39.000 -0.610 0.000 1.060 65 F HN 0.147 nan 8.300 nan 0.000 0.534 66 A N -0.145 122.619 122.820 -0.093 0.000 2.014 66 A HA -0.150 4.170 4.320 -0.001 0.000 0.218 66 A C 2.206 179.770 177.584 -0.034 0.000 1.163 66 A CA 1.642 53.663 52.037 -0.026 0.000 0.652 66 A CB -1.238 17.750 19.000 -0.020 0.000 0.808 66 A HN 0.383 nan 8.150 nan 0.000 0.449 67 T N -3.451 111.048 114.554 -0.091 0.000 3.025 67 T HA 0.206 4.556 4.350 -0.001 0.000 0.270 67 T C 1.625 176.319 174.700 -0.010 0.000 1.126 67 T CA 1.347 63.426 62.100 -0.035 0.000 1.105 67 T CB -0.679 68.175 68.868 -0.023 0.000 0.884 67 T HN 1.676 nan 8.240 nan 0.000 0.522 68 G N 1.242 110.021 108.800 -0.035 0.000 2.196 68 G HA2 -0.320 3.640 3.960 -0.001 0.000 0.268 68 G HA3 -0.320 3.640 3.960 -0.001 0.000 0.268 68 G C 0.598 175.494 174.900 -0.006 0.000 0.975 68 G CA 0.570 45.675 45.100 0.008 0.000 0.648 68 G HN 0.629 nan 8.290 nan 0.000 0.538 69 E N -0.822 119.361 120.200 -0.027 0.000 2.481 69 E HA 0.217 4.567 4.350 -0.001 0.000 0.195 69 E C 0.403 176.924 176.600 -0.133 0.000 1.047 69 E CA 0.451 56.870 56.400 0.032 0.000 0.867 69 E CB 0.500 30.332 29.700 0.221 0.000 0.858 69 E HN 0.369 nan 8.360 nan 0.000 0.513 70 V N 1.978 121.745 119.914 -0.244 0.000 2.284 70 V HA 0.221 4.340 4.120 -0.001 0.000 0.274 70 V C -0.237 175.850 176.094 -0.013 0.000 1.023 70 V CA -0.483 61.655 62.300 -0.270 0.000 0.808 70 V CB 0.724 32.302 31.823 -0.409 0.000 1.035 70 V HN 0.115 nan 8.190 nan 0.000 0.445 71 S N 2.511 118.209 115.700 -0.003 0.000 2.671 71 S HA 1.039 5.509 4.470 -0.001 0.000 0.277 71 S C -0.271 174.302 174.600 -0.044 0.000 1.165 71 S CA -0.205 57.819 58.200 -0.292 0.000 0.822 71 S CB 2.440 65.531 63.200 -0.182 0.000 1.150 71 S HN 1.555 nan 8.310 nan 0.000 0.479 72 G N 0.069 108.747 108.800 -0.202 0.000 2.356 72 G HA2 0.302 4.262 3.960 -0.001 0.000 0.288 72 G HA3 0.302 4.262 3.960 -0.001 0.000 0.288 72 G C -0.264 174.742 174.900 0.176 0.000 1.302 72 G CA -0.248 44.930 45.100 0.131 0.000 0.887 72 G HN 0.749 nan 8.290 nan 0.000 0.521 73 R N -0.740 119.886 120.500 0.209 0.000 2.055 73 R HA 0.161 4.500 4.340 -0.001 0.000 0.226 73 R C 1.387 177.852 176.300 0.275 0.000 1.135 73 R CA 1.957 58.165 56.100 0.179 0.000 0.959 73 R CB -0.333 30.032 30.300 0.107 0.000 0.854 73 R HN 0.781 nan 8.270 nan 0.000 0.431 74 T N -1.196 113.513 114.554 0.259 0.000 2.856 74 T HA 0.555 4.905 4.350 -0.001 0.000 0.283 74 T C -0.619 174.048 174.700 -0.055 0.000 1.008 74 T CA -0.885 61.292 62.100 0.129 0.000 0.997 74 T CB 1.998 70.901 68.868 0.058 0.000 0.992 74 T HN 0.097 nan 8.240 nan 0.000 0.454 75 L N 2.615 123.723 121.223 -0.192 0.000 2.388 75 L HA 0.827 5.167 4.340 -0.001 0.000 0.264 75 L C -1.732 175.018 176.870 -0.200 0.000 0.998 75 L CA -1.093 53.507 54.840 -0.399 0.000 0.817 75 L CB 1.819 43.443 42.059 -0.725 0.000 1.338 75 L HN 0.828 nan 8.230 nan 0.000 0.414 76 I N 2.712 123.175 120.570 -0.178 0.000 2.498 76 I HA 0.343 4.512 4.170 -0.001 0.000 0.290 76 I C -1.366 174.678 176.117 -0.122 0.000 1.032 76 I CA -0.562 60.668 61.300 -0.117 0.000 1.073 76 I CB 1.990 39.943 38.000 -0.079 0.000 1.251 76 I HN 0.533 nan 8.210 nan 0.000 0.426 77 D N 7.003 127.334 120.400 -0.114 0.000 2.317 77 D HA 0.322 4.962 4.640 -0.001 0.000 0.234 77 D C -0.575 175.660 176.300 -0.108 0.000 1.112 77 D CA -0.298 53.627 54.000 -0.125 0.000 0.840 77 D CB 0.973 41.687 40.800 -0.144 0.000 1.078 77 D HN 0.144 nan 8.370 nan 0.000 0.486 78 I N 3.869 124.374 120.570 -0.109 0.000 2.291 78 I HA 0.297 4.467 4.170 -0.001 0.000 0.292 78 I C 1.280 177.336 176.117 -0.102 0.000 1.064 78 I CA -0.233 61.008 61.300 -0.098 0.000 1.269 78 I CB 0.122 38.064 38.000 -0.097 0.000 1.418 78 I HN 0.768 nan 8.210 nan 0.000 0.485 79 G N 4.643 113.385 108.800 -0.097 0.000 2.368 79 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.290 79 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.290 79 G C 0.892 175.737 174.900 -0.092 0.000 1.098 79 G CA 0.363 45.400 45.100 -0.105 0.000 1.073 79 G HN 0.588 nan 8.290 nan 0.000 0.511 80 S N -0.168 115.475 115.700 -0.094 0.000 2.370 80 S HA 0.237 4.707 4.470 -0.001 0.000 0.226 80 S C 2.469 177.038 174.600 -0.052 0.000 1.033 80 S CA 1.514 59.652 58.200 -0.103 0.000 1.011 80 S CB -0.489 62.643 63.200 -0.114 0.000 0.852 80 S HN 2.500 nan 8.310 nan 0.000 0.457 81 G N 2.155 110.924 108.800 -0.053 0.000 2.575 81 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.267 81 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.267 81 G C -2.593 172.349 174.900 0.070 0.000 1.264 81 G CA 0.013 45.105 45.100 -0.013 0.000 0.935 81 G HN 0.360 nan 8.290 nan 0.000 0.568 82 P HA 0.271 nan 4.420 nan 0.000 0.227 82 P C 0.125 177.533 177.300 0.179 0.000 1.801 82 P CA 1.009 64.229 63.100 0.200 0.000 0.971 82 P CB -0.173 31.696 31.700 0.282 0.000 1.653 83 T N -3.350 111.194 114.554 -0.016 0.000 2.906 83 T HA 0.487 4.837 4.350 -0.001 0.000 0.295 83 T C 0.659 174.907 174.700 -0.753 0.000 1.075 83 T CA -0.558 61.324 62.100 -0.364 0.000 1.005 83 T CB 1.960 70.683 68.868 -0.240 0.000 1.136 83 T HN -0.148 nan 8.240 nan 0.000 0.498 84 V N -0.774 118.289 119.914 -1.417 0.000 3.480 84 V HA 0.211 4.331 4.120 -0.001 0.000 0.263 84 V C 1.948 177.443 176.094 -1.000 0.000 1.442 84 V CA 0.540 62.141 62.300 -1.165 0.000 1.053 84 V CB -1.614 29.328 31.823 -1.470 0.000 0.846 84 V HN 0.949 nan 8.190 nan 0.000 0.440 85 Y N 3.345 122.940 120.300 -1.175 0.000 2.193 85 Y HA -0.223 4.326 4.550 -0.001 0.000 0.285 85 Y C 2.421 178.118 175.900 -0.338 0.000 1.166 85 Y CA 2.018 59.722 58.100 -0.661 0.000 1.181 85 Y CB -0.939 37.123 38.460 -0.664 0.000 0.976 85 Y HN 0.431 nan 8.280 nan 0.000 0.520 86 Q N 1.254 120.150 119.800 -1.506 0.000 2.508 86 Q HA -0.106 4.234 4.340 -0.001 0.000 0.214 86 Q C 1.300 177.071 176.000 -0.381 0.000 0.979 86 Q CA 1.569 56.825 55.803 -0.911 0.000 0.911 86 Q CB -0.511 27.702 28.738 -0.876 0.000 0.969 86 Q HN 0.745 nan 8.270 nan 0.000 0.504 87 L N -0.287 120.718 121.223 -0.364 0.000 2.731 87 L HA 0.184 4.524 4.340 -0.001 0.000 0.240 87 L C 1.992 178.781 176.870 -0.135 0.000 1.120 87 L CA -0.182 54.533 54.840 -0.209 0.000 0.913 87 L CB 0.052 41.975 42.059 -0.226 0.000 1.213 87 L HN 0.052 nan 8.230 nan 0.000 0.515 88 L N -0.291 120.866 121.223 -0.109 0.000 1.976 88 L HA -0.169 4.171 4.340 -0.001 0.000 0.209 88 L C 2.448 179.305 176.870 -0.022 0.000 1.071 88 L CA 1.520 56.344 54.840 -0.026 0.000 0.746 88 L CB -0.449 41.637 42.059 0.046 0.000 0.890 88 L HN 0.216 nan 8.230 nan 0.000 0.432 89 S N -0.235 115.455 115.700 -0.017 0.000 2.515 89 S HA 0.007 4.476 4.470 -0.001 0.000 0.231 89 S C 1.874 176.265 174.600 -0.348 0.000 0.987 89 S CA 0.791 58.963 58.200 -0.047 0.000 0.936 89 S CB -0.045 63.203 63.200 0.080 0.000 0.766 89 S HN 0.460 nan 8.310 nan 0.000 0.528 90 A N 0.769 123.329 122.820 -0.433 0.000 2.132 90 A HA 0.029 4.349 4.320 -0.001 0.000 0.213 90 A C 2.239 179.652 177.584 -0.286 0.000 1.154 90 A CA 0.767 52.274 52.037 -0.884 0.000 0.753 90 A CB -0.891 17.896 19.000 -0.354 0.000 0.826 90 A HN 0.763 nan 8.150 nan 0.000 0.469 91 C N -0.648 118.579 119.300 -0.122 0.000 2.495 91 C HA 0.067 4.527 4.460 -0.001 0.000 0.275 91 C C 2.584 177.547 174.990 -0.046 0.000 1.392 91 C CA 0.708 59.714 59.018 -0.019 0.000 1.766 91 C CB -1.322 26.420 27.740 0.003 0.000 1.933 91 C HN 0.602 nan 8.230 nan 0.000 0.519 92 S N -0.203 115.442 115.700 -0.092 0.000 2.595 92 S HA -0.091 4.379 4.470 -0.001 0.000 0.235 92 S C 1.204 175.524 174.600 -0.468 0.000 0.974 92 S CA 1.013 59.072 58.200 -0.235 0.000 0.942 92 S CB -1.030 62.007 63.200 -0.271 0.000 0.766 92 S HN 0.886 nan 8.310 nan 0.000 0.536 93 H N -0.985 117.894 119.070 -0.319 0.000 3.058 93 H HA 0.366 4.922 4.556 -0.001 0.000 0.266 93 H C -0.976 173.851 175.328 -0.836 0.000 1.135 93 H CA -0.216 55.503 56.048 -0.548 0.000 1.174 93 H CB 0.480 29.842 29.762 -0.666 0.000 1.581 93 H HN 0.411 nan 8.280 nan 0.000 0.553 94 F N 1.559 121.501 119.950 -0.014 0.000 2.539 94 F HA 0.216 4.743 4.527 -0.000 0.000 0.328 94 F C 1.132 176.922 175.800 -0.016 0.000 1.148 94 F CA -0.803 57.196 58.000 -0.003 0.000 0.940 94 F CB 1.861 40.863 39.000 0.004 0.000 1.194 94 F HN -0.169 nan 8.300 nan 0.000 0.438 95 E N 0.543 120.815 120.200 0.119 0.000 2.118 95 E HA -0.190 4.159 4.350 -0.001 0.000 0.195 95 E C 0.120 176.771 176.600 0.085 0.000 0.992 95 E CA 1.251 57.692 56.400 0.068 0.000 0.804 95 E CB 0.162 29.889 29.700 0.045 0.000 0.741 95 E HN 0.442 nan 8.360 nan 0.000 0.458 96 D N -0.049 120.423 120.400 0.119 0.000 2.492 96 D HA 0.328 4.967 4.640 -0.001 0.000 0.248 96 D C -0.979 175.359 176.300 0.062 0.000 1.101 96 D CA -0.452 53.593 54.000 0.076 0.000 0.840 96 D CB 0.826 41.662 40.800 0.059 0.000 1.209 96 D HN -0.120 nan 8.370 nan 0.000 0.524 97 I N 2.815 123.405 120.570 0.033 0.000 2.436 97 I HA 0.225 4.394 4.170 -0.001 0.000 0.289 97 I C -0.061 176.046 176.117 -0.017 0.000 1.010 97 I CA -0.589 60.707 61.300 -0.006 0.000 1.098 97 I CB 2.187 40.186 38.000 -0.002 0.000 1.266 97 I HN 0.160 nan 8.210 nan 0.000 0.434 98 T N 7.087 121.617 114.554 -0.040 0.000 2.794 98 T HA 0.570 4.920 4.350 -0.001 0.000 0.280 98 T C -0.038 174.633 174.700 -0.050 0.000 0.987 98 T CA -0.496 61.583 62.100 -0.034 0.000 0.993 98 T CB 1.378 70.225 68.868 -0.034 0.000 0.939 98 T HN 0.387 nan 8.240 nan 0.000 0.449 99 M N 2.515 122.092 119.600 -0.039 0.000 2.654 99 M HA 0.623 5.103 4.480 -0.001 0.000 0.310 99 M C 0.102 176.376 176.300 -0.043 0.000 1.211 99 M CA -0.737 54.531 55.300 -0.053 0.000 0.947 99 M CB 2.116 34.689 32.600 -0.045 0.000 1.647 99 M HN 0.782 nan 8.290 nan 0.000 0.481 100 T N -1.657 112.866 114.554 -0.052 0.000 2.982 100 T HA 0.672 5.022 4.350 -0.001 0.000 0.321 100 T C -1.624 173.047 174.700 -0.048 0.000 1.229 100 T CA -0.879 61.195 62.100 -0.043 0.000 1.044 100 T CB 2.263 71.104 68.868 -0.046 0.000 1.184 100 T HN 0.711 nan 8.240 nan 0.000 0.477 101 D N 0.110 120.489 120.400 -0.036 0.000 2.599 101 D HA 0.509 5.149 4.640 -0.001 0.000 0.252 101 D C -0.052 176.246 176.300 -0.003 0.000 1.232 101 D CA -0.734 53.243 54.000 -0.039 0.000 0.819 101 D CB 1.653 42.419 40.800 -0.058 0.000 1.401 101 D HN 0.383 nan 8.370 nan 0.000 0.429 102 F N 1.358 121.202 119.950 -0.178 0.000 2.149 102 F HA 0.348 4.874 4.527 -0.001 0.000 0.294 102 F C 0.281 176.013 175.800 -0.112 0.000 1.095 102 F CA 0.832 58.739 58.000 -0.155 0.000 1.276 102 F CB 0.040 38.906 39.000 -0.224 0.000 1.023 102 F HN 0.277 nan 8.300 nan 0.000 0.480 103 L N 0.824 121.973 121.223 -0.122 0.000 2.417 103 L HA 0.114 4.454 4.340 -0.001 0.000 0.268 103 L C 1.609 178.424 176.870 -0.091 0.000 1.158 103 L CA 0.183 54.940 54.840 -0.137 0.000 0.819 103 L CB 0.972 43.022 42.059 -0.016 0.000 1.112 103 L HN 0.145 nan 8.230 nan 0.000 0.458 104 E N 1.324 121.480 120.200 -0.073 0.000 2.086 104 E HA -0.137 4.212 4.350 -0.001 0.000 0.190 104 E C 1.854 178.470 176.600 0.026 0.000 0.975 104 E CA 1.175 57.556 56.400 -0.031 0.000 0.813 104 E CB 0.204 29.883 29.700 -0.036 0.000 0.768 104 E HN 0.585 nan 8.360 nan 0.000 0.457 105 V N 0.116 120.064 119.914 0.057 0.000 2.277 105 V HA -0.390 3.730 4.120 -0.001 0.000 0.253 105 V C 1.774 177.942 176.094 0.124 0.000 1.067 105 V CA 2.500 64.860 62.300 0.100 0.000 1.047 105 V CB -1.330 30.576 31.823 0.137 0.000 0.649 105 V HN 0.261 nan 8.190 nan 0.000 0.447 106 N N 0.211 118.990 118.700 0.133 0.000 2.058 106 N HA -0.154 4.585 4.740 -0.001 0.000 0.191 106 N C 2.102 177.667 175.510 0.091 0.000 1.037 106 N CA 1.747 54.877 53.050 0.132 0.000 0.848 106 N CB -0.267 38.274 38.487 0.090 0.000 1.021 106 N HN 0.497 nan 8.380 nan 0.000 0.422 107 R N 1.023 121.553 120.500 0.050 0.000 2.103 107 R HA -0.198 4.142 4.340 -0.001 0.000 0.242 107 R C 2.246 178.588 176.300 0.069 0.000 1.142 107 R CA 1.445 57.570 56.100 0.042 0.000 0.960 107 R CB -0.342 29.965 30.300 0.011 0.000 0.858 107 R HN 0.424 nan 8.270 nan 0.000 0.439 108 Q N 0.120 119.963 119.800 0.073 0.000 2.061 108 Q HA -0.230 4.110 4.340 -0.001 0.000 0.204 108 Q C 2.030 178.103 176.000 0.123 0.000 0.984 108 Q CA 1.651 57.507 55.803 0.087 0.000 0.846 108 Q CB -0.032 28.753 28.738 0.078 0.000 0.902 108 Q HN 0.202 nan 8.270 nan 0.000 0.421 109 E N 0.537 120.822 120.200 0.142 0.000 2.085 109 E HA -0.178 4.171 4.350 -0.001 0.000 0.194 109 E C 1.722 178.460 176.600 0.229 0.000 0.994 109 E CA 1.085 57.596 56.400 0.185 0.000 0.801 109 E CB -0.175 29.640 29.700 0.191 0.000 0.743 109 E HN 0.317 nan 8.360 nan 0.000 0.453 110 L N -0.781 120.558 121.223 0.193 0.000 2.083 110 L HA -0.061 4.278 4.340 -0.001 0.000 0.209 110 L C 2.494 179.513 176.870 0.248 0.000 1.083 110 L CA 1.106 56.079 54.840 0.222 0.000 0.752 110 L CB -0.861 41.277 42.059 0.132 0.000 0.899 110 L HN 0.309 nan 8.230 nan 0.000 0.433 111 G N 0.029 108.932 108.800 0.171 0.000 2.442 111 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.219 111 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.219 111 G C 1.751 176.744 174.900 0.154 0.000 1.141 111 G CA 0.378 45.561 45.100 0.137 0.000 0.763 111 G HN 0.246 nan 8.290 nan 0.000 0.554 112 R N -0.918 119.695 120.500 0.188 0.000 2.066 112 R HA -0.100 4.239 4.340 -0.001 0.000 0.232 112 R C 2.279 178.725 176.300 0.243 0.000 1.131 112 R CA 1.294 57.508 56.100 0.190 0.000 0.955 112 R CB -0.679 29.743 30.300 0.205 0.000 0.851 112 R HN 0.556 nan 8.270 nan 0.000 0.432 113 W N 1.953 123.345 121.300 0.154 0.000 2.388 113 W HA -0.075 4.585 4.660 -0.001 0.000 0.294 113 W C 1.824 178.421 176.519 0.130 0.000 1.212 113 W CA 1.089 58.542 57.345 0.181 0.000 1.271 113 W CB -0.240 29.374 29.460 0.257 0.000 1.126 113 W HN -0.046 nan 8.180 nan 0.000 0.535 114 L N -0.000 121.325 121.223 0.170 0.000 2.046 114 L HA -0.250 4.090 4.340 -0.001 0.000 0.208 114 L C 2.302 179.098 176.870 -0.123 0.000 1.077 114 L CA 1.507 56.331 54.840 -0.026 0.000 0.747 114 L CB -1.017 41.097 42.059 0.092 0.000 0.896 114 L HN -0.006 nan 8.230 nan 0.000 0.432 115 Q N -0.074 119.701 119.800 -0.042 0.000 2.515 115 Q HA -0.141 4.198 4.340 -0.001 0.000 0.212 115 Q C 0.203 176.156 176.000 -0.078 0.000 0.970 115 Q CA 0.142 55.920 55.803 -0.042 0.000 0.941 115 Q CB 0.080 28.822 28.738 0.007 0.000 0.998 115 Q HN 0.282 nan 8.270 nan 0.000 0.518 116 E N 1.028 121.132 120.200 -0.159 0.000 2.539 116 E HA -0.234 4.116 4.350 -0.001 0.000 0.253 116 E C -1.121 175.451 176.600 -0.047 0.000 1.145 116 E CA 0.094 56.397 56.400 -0.162 0.000 0.738 116 E CB -0.538 29.068 29.700 -0.155 0.000 1.308 116 E HN 0.446 nan 8.360 nan 0.000 0.409 117 E N -0.699 119.501 120.200 -0.000 0.000 2.383 117 E HA 0.034 4.384 4.350 -0.001 0.000 0.264 117 E C -1.614 175.021 176.600 0.058 0.000 1.050 117 E CA -1.135 55.286 56.400 0.035 0.000 0.896 117 E CB 0.546 30.280 29.700 0.056 0.000 0.982 117 E HN 0.120 nan 8.360 nan 0.000 0.424 118 P HA -0.050 nan 4.420 nan 0.000 0.219 118 P C 1.372 178.710 177.300 0.063 0.000 1.154 118 P CA 0.787 63.918 63.100 0.052 0.000 0.826 118 P CB 0.113 31.835 31.700 0.037 0.000 0.795 119 G N 0.424 109.264 108.800 0.068 0.000 2.517 119 G HA2 -0.188 3.771 3.960 -0.001 0.000 0.222 119 G HA3 -0.188 3.771 3.960 -0.001 0.000 0.222 119 G C 0.856 175.826 174.900 0.117 0.000 1.109 119 G CA 0.748 45.896 45.100 0.080 0.000 0.746 119 G HN 0.510 nan 8.290 nan 0.000 0.576 120 A N -0.469 122.442 122.820 0.152 0.000 2.387 120 A HA 0.467 4.786 4.320 -0.001 0.000 0.251 120 A C -0.053 177.676 177.584 0.241 0.000 1.113 120 A CA -0.465 51.719 52.037 0.245 0.000 0.794 120 A CB 0.082 19.277 19.000 0.326 0.000 1.069 120 A HN 0.299 nan 8.150 nan 0.000 0.506 121 F N 0.225 120.262 119.950 0.145 0.000 2.382 121 F HA 0.389 4.915 4.527 -0.001 0.000 0.331 121 F C 0.509 176.289 175.800 -0.033 0.000 1.121 121 F CA -0.438 57.531 58.000 -0.051 0.000 1.183 121 F CB 0.669 39.538 39.000 -0.217 0.000 1.207 121 F HN 0.587 nan 8.300 nan 0.000 0.555 122 N N 4.343 122.489 118.700 -0.923 0.000 2.527 122 N HA 0.117 4.857 4.740 -0.001 0.000 0.236 122 N C -0.721 174.423 175.510 -0.610 0.000 0.999 122 N CA -0.414 52.321 53.050 -0.525 0.000 0.935 122 N CB 0.142 38.368 38.487 -0.435 0.000 1.132 122 N HN 0.657 nan 8.380 nan 0.000 0.511 123 W N 1.894 123.193 121.300 -0.001 0.000 3.290 123 W HA 0.103 4.763 4.660 -0.000 0.000 0.287 123 W C 2.053 178.587 176.519 0.025 0.000 1.288 123 W CA -0.152 57.231 57.345 0.064 0.000 1.725 123 W CB 0.175 29.608 29.460 -0.045 0.000 1.103 123 W HN 0.651 nan 8.180 nan 0.000 0.670 124 S N 0.165 115.843 115.700 -0.037 0.000 2.383 124 S HA -0.264 4.205 4.470 -0.001 0.000 0.229 124 S C 1.842 176.209 174.600 -0.389 0.000 1.030 124 S CA 1.190 59.093 58.200 -0.496 0.000 1.002 124 S CB -0.431 62.065 63.200 -1.175 0.000 0.829 124 S HN 0.125 nan 8.310 nan 0.000 0.467 125 M N 0.144 119.626 119.600 -0.197 0.000 2.159 125 M HA -0.042 4.438 4.480 -0.001 0.000 0.263 125 M C 2.005 178.267 176.300 -0.063 0.000 1.063 125 M CA 1.442 56.654 55.300 -0.146 0.000 1.110 125 M CB -1.456 31.041 32.600 -0.171 0.000 1.374 125 M HN 0.367 nan 8.290 nan 0.000 0.411 126 Y N 0.726 121.077 120.300 0.086 0.000 2.184 126 Y HA -0.094 4.455 4.550 -0.001 0.000 0.290 126 Y C 2.860 178.854 175.900 0.156 0.000 1.129 126 Y CA 1.542 59.741 58.100 0.166 0.000 1.144 126 Y CB -0.808 37.831 38.460 0.297 0.000 0.995 126 Y HN 0.232 nan 8.280 nan 0.000 0.513 127 S N -0.142 115.727 115.700 0.281 0.000 2.359 127 S HA -0.315 4.154 4.470 -0.001 0.000 0.224 127 S C 1.997 176.731 174.600 0.223 0.000 1.035 127 S CA 1.698 60.049 58.200 0.252 0.000 1.018 127 S CB -0.475 62.914 63.200 0.315 0.000 0.876 127 S HN 0.451 nan 8.310 nan 0.000 0.448 128 Q N 1.110 120.975 119.800 0.108 0.000 2.050 128 Q HA -0.184 4.155 4.340 -0.001 0.000 0.202 128 Q C 1.820 177.890 176.000 0.116 0.000 0.980 128 Q CA 1.998 57.881 55.803 0.133 0.000 0.840 128 Q CB -0.587 28.165 28.738 0.022 0.000 0.898 128 Q HN 0.720 nan 8.270 nan 0.000 0.424 129 H N -0.779 118.305 119.070 0.024 0.000 2.389 129 H HA 0.055 4.610 4.556 -0.001 0.000 0.299 129 H C 1.732 177.090 175.328 0.050 0.000 1.081 129 H CA 1.671 57.726 56.048 0.012 0.000 1.345 129 H CB -0.142 29.591 29.762 -0.050 0.000 1.393 129 H HN 0.426 nan 8.280 nan 0.000 0.520 130 A N -0.434 122.510 122.820 0.206 0.000 1.902 130 A HA -0.207 4.112 4.320 -0.001 0.000 0.217 130 A C 2.622 180.262 177.584 0.093 0.000 1.181 130 A CA 1.564 53.692 52.037 0.152 0.000 0.623 130 A CB -1.187 17.909 19.000 0.159 0.000 0.818 130 A HN 0.617 nan 8.150 nan 0.000 0.443 131 C N -1.450 117.912 119.300 0.103 0.000 2.429 131 C HA -0.059 4.400 4.460 -0.001 0.000 0.277 131 C C 2.516 177.522 174.990 0.026 0.000 1.262 131 C CA 1.146 60.212 59.018 0.080 0.000 1.733 131 C CB -1.345 26.471 27.740 0.128 0.000 2.010 131 C HN 0.679 nan 8.230 nan 0.000 0.483 132 L N 1.671 122.882 121.223 -0.020 0.000 2.131 132 L HA -0.046 4.294 4.340 -0.001 0.000 0.210 132 L C 1.975 178.787 176.870 -0.096 0.000 1.092 132 L CA 1.890 56.673 54.840 -0.095 0.000 0.759 132 L CB -0.597 41.318 42.059 -0.241 0.000 0.903 132 L HN 0.547 nan 8.230 nan 0.000 0.435 133 I N -5.044 115.485 120.570 -0.069 0.000 3.941 133 I HA 0.091 4.260 4.170 -0.001 0.000 0.321 133 I C 1.593 177.704 176.117 -0.009 0.000 1.284 133 I CA 0.326 61.603 61.300 -0.039 0.000 1.226 133 I CB -0.281 37.712 38.000 -0.011 0.000 1.045 133 I HN 0.164 nan 8.210 nan 0.000 0.420 134 E N 2.159 122.364 120.200 0.007 0.000 2.208 134 E HA 0.043 4.392 4.350 -0.001 0.000 0.193 134 E C 1.413 178.019 176.600 0.009 0.000 0.988 134 E CA 0.791 57.202 56.400 0.018 0.000 0.828 134 E CB -0.081 29.640 29.700 0.034 0.000 0.763 134 E HN 0.743 nan 8.360 nan 0.000 0.478 135 G N 1.769 110.569 108.800 0.000 0.000 2.198 135 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.257 135 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.257 135 G C 0.469 175.368 174.900 -0.001 0.000 1.042 135 G CA 0.365 45.463 45.100 -0.004 0.000 0.791 135 G HN 0.036 nan 8.290 nan 0.000 0.502 136 K N 0.109 120.510 120.400 0.001 0.000 2.514 136 K HA 0.392 4.712 4.320 -0.001 0.000 0.207 136 K C 1.533 178.131 176.600 -0.003 0.000 1.035 136 K CA -0.094 56.191 56.287 -0.003 0.000 1.113 136 K CB 0.386 32.881 32.500 -0.007 0.000 0.846 136 K HN 1.359 nan 8.250 nan 0.000 0.491 137 G N 2.358 111.159 108.800 0.001 0.000 2.422 137 G HA2 -0.328 3.632 3.960 -0.001 0.000 0.301 137 G HA3 -0.328 3.632 3.960 -0.001 0.000 0.301 137 G C -0.007 174.896 174.900 0.004 0.000 0.981 137 G CA 0.744 45.846 45.100 0.003 0.000 0.994 137 G HN 0.490 nan 8.290 nan 0.000 0.514 138 E N -0.564 119.644 120.200 0.013 0.000 2.343 138 E HA 0.437 4.786 4.350 -0.001 0.000 0.269 138 E C 1.245 177.865 176.600 0.033 0.000 1.047 138 E CA -0.411 55.998 56.400 0.015 0.000 0.874 138 E CB 0.507 30.221 29.700 0.023 0.000 1.033 138 E HN 0.625 nan 8.360 nan 0.000 0.409 139 C N 4.736 124.038 119.300 0.002 0.000 2.405 139 C HA 0.392 4.851 4.460 -0.001 0.000 0.365 139 C C 1.733 176.738 174.990 0.025 0.000 1.233 139 C CA -0.789 58.217 59.018 -0.021 0.000 2.230 139 C CB -0.318 27.346 27.740 -0.127 0.000 2.443 139 C HN 1.091 nan 8.230 nan 0.000 0.556 140 W N 1.680 123.009 121.300 0.049 0.000 2.402 140 W HA -0.061 4.599 4.660 -0.000 0.000 0.286 140 W C 1.325 177.897 176.519 0.089 0.000 1.221 140 W CA 1.228 58.621 57.345 0.080 0.000 1.257 140 W CB -0.953 28.566 29.460 0.099 0.000 1.120 140 W HN 0.748 nan 8.180 nan 0.000 0.551 141 Q N 1.244 120.719 119.800 -0.542 0.000 2.224 141 Q HA -0.147 4.193 4.340 -0.001 0.000 0.203 141 Q C 1.656 177.583 176.000 -0.122 0.000 0.970 141 Q CA 2.063 57.588 55.803 -0.464 0.000 0.865 141 Q CB -0.541 27.731 28.738 -0.776 0.000 0.922 141 Q HN 0.167 nan 8.270 nan 0.000 0.445 142 D N 0.006 120.343 120.400 -0.104 0.000 2.117 142 D HA -0.126 4.513 4.640 -0.001 0.000 0.198 142 D C 1.660 177.981 176.300 0.035 0.000 0.982 142 D CA 0.934 54.909 54.000 -0.041 0.000 0.828 142 D CB -0.001 40.772 40.800 -0.046 0.000 0.967 142 D HN -0.013 nan 8.370 nan 0.000 0.464 143 K N 1.405 121.866 120.400 0.103 0.000 2.026 143 K HA -0.099 4.220 4.320 -0.001 0.000 0.208 143 K C 1.657 178.382 176.600 0.208 0.000 1.048 143 K CA 1.286 57.666 56.287 0.155 0.000 0.929 143 K CB -0.240 32.389 32.500 0.214 0.000 0.713 143 K HN 0.148 nan 8.250 nan 0.000 0.439 144 E N -0.501 119.877 120.200 0.296 0.000 2.347 144 E HA -0.116 4.233 4.350 -0.001 0.000 0.196 144 E C 1.964 178.659 176.600 0.157 0.000 1.008 144 E CA 0.411 57.027 56.400 0.360 0.000 0.852 144 E CB 0.048 30.053 29.700 0.509 0.000 0.783 144 E HN 0.237 nan 8.360 nan 0.000 0.505 145 R N 0.790 121.338 120.500 0.080 0.000 2.189 145 R HA -0.034 4.305 4.340 -0.001 0.000 0.203 145 R C 2.191 178.503 176.300 0.021 0.000 1.012 145 R CA 0.551 56.654 56.100 0.005 0.000 1.015 145 R CB 0.186 30.471 30.300 -0.025 0.000 0.938 145 R HN 0.077 nan 8.270 nan 0.000 0.472 146 Q N 0.345 120.172 119.800 0.046 0.000 2.119 146 Q HA -0.146 4.194 4.340 -0.001 0.000 0.201 146 Q C 1.940 177.978 176.000 0.064 0.000 0.972 146 Q CA 1.102 56.926 55.803 0.036 0.000 0.847 146 Q CB 0.082 28.834 28.738 0.024 0.000 0.903 146 Q HN 0.257 nan 8.270 nan 0.000 0.433 147 L N 0.832 122.130 121.223 0.125 0.000 2.005 147 L HA -0.130 4.210 4.340 -0.001 0.000 0.207 147 L C 2.132 179.105 176.870 0.172 0.000 1.072 147 L CA 1.763 56.708 54.840 0.175 0.000 0.744 147 L CB -0.323 41.927 42.059 0.318 0.000 0.895 147 L HN 0.086 nan 8.230 nan 0.000 0.433 148 R N -0.602 119.979 120.500 0.135 0.000 2.159 148 R HA -0.116 4.223 4.340 -0.001 0.000 0.237 148 R C 2.105 178.424 176.300 0.032 0.000 1.131 148 R CA 1.076 57.203 56.100 0.045 0.000 0.982 148 R CB -0.568 29.647 30.300 -0.142 0.000 0.868 148 R HN 0.520 nan 8.270 nan 0.000 0.453 149 A N 0.711 123.547 122.820 0.028 0.000 1.970 149 A HA -0.042 4.278 4.320 -0.001 0.000 0.216 149 A C 1.940 179.539 177.584 0.026 0.000 1.170 149 A CA 0.768 52.815 52.037 0.015 0.000 0.645 149 A CB -0.005 18.998 19.000 0.005 0.000 0.816 149 A HN 0.154 nan 8.150 nan 0.000 0.447 150 R N -0.934 119.591 120.500 0.040 0.000 2.254 150 R HA 0.166 4.505 4.340 -0.001 0.000 0.195 150 R C -0.247 176.080 176.300 0.044 0.000 0.957 150 R CA -0.011 56.113 56.100 0.041 0.000 1.024 150 R CB 0.233 30.560 30.300 0.045 0.000 0.952 150 R HN 0.254 nan 8.270 nan 0.000 0.484 151 V N 3.051 122.998 119.914 0.054 0.000 2.425 151 V HA -0.027 4.093 4.120 -0.001 0.000 0.276 151 V C 0.797 176.913 176.094 0.037 0.000 1.017 151 V CA 0.720 63.049 62.300 0.048 0.000 1.062 151 V CB 0.954 32.824 31.823 0.079 0.000 0.997 151 V HN 0.150 nan 8.190 nan 0.000 0.476 152 K N 5.251 125.666 120.400 0.025 0.000 2.367 152 K HA 0.225 4.545 4.320 -0.001 0.000 0.194 152 K C 0.516 177.126 176.600 0.016 0.000 1.027 152 K CA 0.174 56.473 56.287 0.020 0.000 1.075 152 K CB 0.275 32.786 32.500 0.018 0.000 0.845 152 K HN 0.867 nan 8.250 nan 0.000 0.529 153 R N -2.187 118.322 120.500 0.016 0.000 3.112 153 R HA 0.273 4.613 4.340 -0.001 0.000 0.271 153 R C -1.620 174.686 176.300 0.010 0.000 1.008 153 R CA -0.696 55.412 56.100 0.012 0.000 0.903 153 R CB 0.481 30.784 30.300 0.006 0.000 1.267 153 R HN -0.221 nan 8.270 nan 0.000 0.514 154 V N 3.408 123.329 119.914 0.011 0.000 2.350 154 V HA 0.449 4.569 4.120 -0.001 0.000 0.285 154 V C -0.234 175.859 176.094 -0.003 0.000 1.014 154 V CA -0.576 61.728 62.300 0.007 0.000 0.831 154 V CB 1.270 33.106 31.823 0.022 0.000 1.000 154 V HN 0.508 nan 8.190 nan 0.000 0.433 155 L N 6.531 127.746 121.223 -0.012 0.000 2.334 155 L HA 0.617 4.956 4.340 -0.001 0.000 0.273 155 L C -2.535 174.321 176.870 -0.022 0.000 1.013 155 L CA -2.089 52.741 54.840 -0.016 0.000 0.816 155 L CB 2.740 44.789 42.059 -0.016 0.000 1.278 155 L HN 0.367 nan 8.230 nan 0.000 0.431 156 P HA 0.340 nan 4.420 nan 0.000 0.275 156 P C -1.047 176.250 177.300 -0.005 0.000 1.227 156 P CA -0.033 63.048 63.100 -0.032 0.000 0.781 156 P CB 1.095 32.763 31.700 -0.054 0.000 0.906 157 I N 1.767 122.355 120.570 0.031 0.000 2.752 157 I HA 0.398 4.568 4.170 -0.001 0.000 0.295 157 I C -1.600 174.594 176.117 0.128 0.000 1.219 157 I CA -0.637 60.688 61.300 0.043 0.000 1.030 157 I CB 2.358 40.355 38.000 -0.005 0.000 1.259 157 I HN 0.167 nan 8.210 nan 0.000 0.423 158 D N 5.878 126.324 120.400 0.076 0.000 2.473 158 D HA 0.215 4.854 4.640 -0.001 0.000 0.253 158 D C 0.757 177.011 176.300 -0.077 0.000 1.233 158 D CA -0.403 53.625 54.000 0.047 0.000 0.908 158 D CB 1.936 42.825 40.800 0.148 0.000 1.170 158 D HN 0.343 nan 8.370 nan 0.000 0.558 159 V N 2.410 122.194 119.914 -0.217 0.000 2.867 159 V HA -0.137 3.983 4.120 -0.001 0.000 0.260 159 V C 1.650 177.682 176.094 -0.104 0.000 1.099 159 V CA 1.147 63.321 62.300 -0.211 0.000 1.122 159 V CB -0.762 30.860 31.823 -0.336 0.000 0.708 159 V HN 0.531 nan 8.190 nan 0.000 0.490 160 H N -0.316 118.773 119.070 0.030 0.000 2.448 160 H HA 0.181 4.736 4.556 -0.001 0.000 0.292 160 H C 1.072 176.347 175.328 -0.088 0.000 1.035 160 H CA 0.588 56.682 56.048 0.078 0.000 1.349 160 H CB -0.060 29.713 29.762 0.017 0.000 1.425 160 H HN 0.490 nan 8.280 nan 0.000 0.539 161 Q N 1.261 121.038 119.800 -0.038 0.000 2.386 161 Q HA -0.004 4.335 4.340 -0.001 0.000 0.282 161 Q C -1.538 174.152 176.000 -0.515 0.000 1.050 161 Q CA -1.354 54.341 55.803 -0.180 0.000 0.918 161 Q CB 0.161 28.852 28.738 -0.079 0.000 1.266 161 Q HN 0.199 nan 8.270 nan 0.000 0.423 162 P HA -0.096 nan 4.420 nan 0.000 0.223 162 P C -0.275 176.887 177.300 -0.231 0.000 1.151 162 P CA 1.247 64.028 63.100 -0.532 0.000 0.787 162 P CB 0.462 32.030 31.700 -0.220 0.000 0.788 163 Q N -0.672 119.034 119.800 -0.157 0.000 2.523 163 Q HA 0.206 4.546 4.340 -0.001 0.000 0.251 163 Q C -2.028 173.930 176.000 -0.070 0.000 1.033 163 Q CA -1.851 53.904 55.803 -0.079 0.000 0.746 163 Q CB 1.360 30.067 28.738 -0.052 0.000 1.189 163 Q HN 0.092 nan 8.270 nan 0.000 0.508 164 P HA -0.117 nan 4.420 nan 0.000 0.225 164 P C 0.589 177.875 177.300 -0.024 0.000 1.148 164 P CA 1.011 64.084 63.100 -0.045 0.000 0.779 164 P CB 0.378 32.057 31.700 -0.034 0.000 0.780 165 L N -3.023 118.187 121.223 -0.023 0.000 2.590 165 L HA 0.344 4.683 4.340 -0.001 0.000 0.227 165 L C 1.174 178.036 176.870 -0.013 0.000 1.099 165 L CA 0.289 55.119 54.840 -0.015 0.000 0.872 165 L CB -0.393 41.656 42.059 -0.017 0.000 1.088 165 L HN 0.095 nan 8.230 nan 0.000 0.479 166 G N 0.181 108.971 108.800 -0.016 0.000 2.549 166 G HA2 0.070 4.030 3.960 -0.001 0.000 0.404 166 G HA3 0.070 4.030 3.960 -0.001 0.000 0.404 166 G C -0.929 173.962 174.900 -0.015 0.000 1.292 166 G CA -0.453 44.639 45.100 -0.014 0.000 0.935 166 G HN 0.301 nan 8.290 nan 0.000 0.512 167 A N -1.029 121.784 122.820 -0.013 0.000 2.340 167 A HA 0.922 5.241 4.320 -0.001 0.000 0.331 167 A C 1.503 179.082 177.584 -0.009 0.000 1.140 167 A CA 1.083 53.113 52.037 -0.011 0.000 0.801 167 A CB 1.051 20.044 19.000 -0.011 0.000 1.234 167 A HN 2.910 nan 8.150 nan 0.000 0.469 168 G N 1.144 109.939 108.800 -0.007 0.000 2.341 168 G HA2 -0.124 3.835 3.960 -0.001 0.000 0.292 168 G HA3 -0.124 3.835 3.960 -0.001 0.000 0.292 168 G C 0.514 175.410 174.900 -0.006 0.000 1.021 168 G CA 0.913 46.010 45.100 -0.005 0.000 0.905 168 G HN 2.108 nan 8.290 nan 0.000 0.508 169 S N -0.448 115.247 115.700 -0.007 0.000 2.580 169 S HA 0.598 5.068 4.470 -0.001 0.000 0.274 169 S C -0.093 174.504 174.600 -0.006 0.000 1.329 169 S CA -0.457 57.739 58.200 -0.007 0.000 1.036 169 S CB 1.847 65.041 63.200 -0.010 0.000 0.919 169 S HN 0.026 nan 8.310 nan 0.000 0.515 170 P HA -0.009 nan 4.420 nan 0.000 0.214 170 P C 0.468 177.766 177.300 -0.002 0.000 1.163 170 P CA 1.529 64.628 63.100 -0.002 0.000 0.889 170 P CB -0.530 31.168 31.700 -0.002 0.000 0.790 171 A N 0.880 123.697 122.820 -0.005 0.000 2.592 171 A HA 0.022 4.341 4.320 -0.001 0.000 0.250 171 A C -1.912 175.671 177.584 -0.002 0.000 1.017 171 A CA -0.354 51.680 52.037 -0.006 0.000 0.794 171 A CB -1.291 17.702 19.000 -0.012 0.000 0.917 171 A HN 0.146 nan 8.150 nan 0.000 0.515 172 P HA 0.259 nan 4.420 nan 0.000 0.263 172 P C -0.766 176.539 177.300 0.008 0.000 1.276 172 P CA 0.470 63.575 63.100 0.008 0.000 0.986 172 P CB 0.078 31.787 31.700 0.016 0.000 1.105 173 L N 5.564 126.790 121.223 0.005 0.000 2.334 173 L HA 0.591 4.931 4.340 -0.001 0.000 0.272 173 L C -1.414 175.462 176.870 0.009 0.000 1.020 173 L CA -2.105 52.737 54.840 0.005 0.000 0.812 173 L CB 0.886 42.945 42.059 -0.001 0.000 1.264 173 L HN 0.232 nan 8.230 nan 0.000 0.439 174 P HA 0.328 nan 4.420 nan 0.000 0.278 174 P C -0.879 176.433 177.300 0.019 0.000 1.238 174 P CA -0.449 62.658 63.100 0.011 0.000 0.794 174 P CB 1.487 33.194 31.700 0.012 0.000 0.955 175 A N 1.988 124.815 122.820 0.011 0.000 2.386 175 A HA 0.120 4.439 4.320 -0.001 0.000 0.248 175 A C 1.063 178.668 177.584 0.036 0.000 1.082 175 A CA -0.308 51.734 52.037 0.008 0.000 0.789 175 A CB -0.037 18.945 19.000 -0.029 0.000 1.025 175 A HN 0.615 nan 8.150 nan 0.000 0.490 176 D N 0.086 120.525 120.400 0.066 0.000 2.323 176 D HA 0.277 4.916 4.640 -0.001 0.000 0.209 176 D C 0.553 176.941 176.300 0.146 0.000 0.973 176 D CA 1.615 55.703 54.000 0.147 0.000 0.874 176 D CB 0.267 41.226 40.800 0.264 0.000 0.930 176 D HN 0.684 nan 8.370 nan 0.000 0.521 177 A N 0.200 123.006 122.820 -0.023 0.000 2.612 177 A HA 0.635 4.955 4.320 -0.001 0.000 0.293 177 A C -1.623 175.883 177.584 -0.129 0.000 1.075 177 A CA -0.613 51.396 52.037 -0.047 0.000 0.680 177 A CB 1.228 20.183 19.000 -0.076 0.000 1.279 177 A HN 0.035 nan 8.150 nan 0.000 0.411 178 L N 1.107 122.293 121.223 -0.061 0.000 2.362 178 L HA 0.727 5.067 4.340 -0.001 0.000 0.271 178 L C -0.875 175.937 176.870 -0.096 0.000 1.002 178 L CA -1.049 53.741 54.840 -0.084 0.000 0.818 178 L CB 2.028 44.064 42.059 -0.039 0.000 1.298 178 L HN 0.512 nan 8.230 nan 0.000 0.420 179 V N 1.190 121.034 119.914 -0.116 0.000 2.815 179 V HA 0.725 4.844 4.120 -0.001 0.000 0.314 179 V C -0.374 175.641 176.094 -0.132 0.000 1.064 179 V CA -0.515 61.715 62.300 -0.116 0.000 0.952 179 V CB 2.038 33.797 31.823 -0.107 0.000 1.020 179 V HN 0.785 nan 8.190 nan 0.000 0.439 180 S N 1.978 117.589 115.700 -0.149 0.000 2.582 180 S HA 0.734 5.203 4.470 -0.001 0.000 0.287 180 S C -1.158 173.329 174.600 -0.189 0.000 1.146 180 S CA 0.166 58.277 58.200 -0.150 0.000 0.941 180 S CB 1.217 64.341 63.200 -0.126 0.000 1.115 180 S HN 1.484 nan 8.310 nan 0.000 0.458 181 A N 3.209 125.919 122.820 -0.183 0.000 2.343 181 A HA 0.808 5.127 4.320 -0.001 0.000 0.308 181 A C -0.073 177.432 177.584 -0.132 0.000 1.092 181 A CA -0.587 51.265 52.037 -0.308 0.000 0.751 181 A CB -0.145 18.712 19.000 -0.237 0.000 1.203 181 A HN 1.616 nan 8.150 nan 0.000 0.452 182 F N 0.390 120.360 119.950 0.035 0.000 3.091 182 F HA -0.307 4.219 4.527 -0.001 0.000 0.288 182 F C 1.446 177.282 175.800 0.060 0.000 0.907 182 F CA 0.656 58.697 58.000 0.068 0.000 1.028 182 F CB -1.695 37.359 39.000 0.091 0.000 1.022 182 F HN 0.694 nan 8.300 nan 0.000 0.665 183 C N -0.118 119.259 119.300 0.128 0.000 2.742 183 C HA 0.165 4.625 4.460 -0.001 0.000 0.284 183 C C 2.586 177.623 174.990 0.079 0.000 1.481 183 C CA 0.821 59.870 59.018 0.052 0.000 1.809 183 C CB -1.010 26.704 27.740 -0.044 0.000 1.991 183 C HN 0.526 nan 8.230 nan 0.000 0.660 184 L N 2.117 123.372 121.223 0.053 0.000 1.956 184 L HA -0.157 4.182 4.340 -0.001 0.000 0.216 184 L C 2.736 179.800 176.870 0.323 0.000 1.073 184 L CA 2.477 57.335 54.840 0.030 0.000 0.762 184 L CB -1.211 40.704 42.059 -0.241 0.000 0.889 184 L HN 0.597 nan 8.230 nan 0.000 0.433 185 E N 0.901 121.430 120.200 0.549 0.000 2.510 185 E HA -0.168 4.182 4.350 -0.001 0.000 0.202 185 E C 1.414 178.233 176.600 0.366 0.000 1.072 185 E CA 1.271 57.992 56.400 0.534 0.000 0.883 185 E CB 0.078 30.032 29.700 0.424 0.000 0.818 185 E HN 0.484 nan 8.360 nan 0.000 0.548 186 A N 0.781 123.807 122.820 0.343 0.000 2.382 186 A HA 0.242 4.562 4.320 -0.001 0.000 0.228 186 A C 1.671 179.489 177.584 0.390 0.000 1.217 186 A CA 0.356 52.625 52.037 0.387 0.000 0.923 186 A CB 0.490 19.750 19.000 0.434 0.000 0.979 186 A HN 0.247 nan 8.150 nan 0.000 0.515 187 V N -3.837 116.248 119.914 0.285 0.000 3.330 187 V HA 0.399 4.519 4.120 -0.001 0.000 0.309 187 V C 0.051 176.350 176.094 0.341 0.000 1.481 187 V CA 0.048 62.511 62.300 0.272 0.000 1.068 187 V CB -0.009 31.828 31.823 0.022 0.000 0.935 187 V HN 0.102 nan 8.190 nan 0.000 0.453 188 S N 2.457 118.343 115.700 0.311 0.000 2.449 188 S HA 0.614 5.084 4.470 -0.001 0.000 0.310 188 S C -2.051 172.669 174.600 0.201 0.000 1.096 188 S CA -0.704 57.683 58.200 0.312 0.000 1.095 188 S CB 2.076 65.497 63.200 0.368 0.000 1.007 188 S HN 0.275 nan 8.310 nan 0.000 0.474 189 P HA 0.091 nan 4.420 nan 0.000 0.231 189 P C -0.324 177.021 177.300 0.074 0.000 1.168 189 P CA 0.756 63.902 63.100 0.076 0.000 0.779 189 P CB 0.036 31.751 31.700 0.025 0.000 0.844 190 D N -3.621 116.834 120.400 0.091 0.000 2.713 190 D HA 0.035 4.675 4.640 -0.001 0.000 0.306 190 D C 0.325 176.689 176.300 0.107 0.000 1.299 190 D CA -0.790 53.255 54.000 0.074 0.000 0.823 190 D CB -0.108 40.719 40.800 0.045 0.000 1.353 190 D HN -0.266 nan 8.370 nan 0.000 0.447 191 L N 0.369 121.629 121.223 0.061 0.000 2.191 191 L HA 0.188 4.528 4.340 -0.001 0.000 0.212 191 L C 1.935 178.890 176.870 0.140 0.000 1.103 191 L CA 2.534 57.412 54.840 0.064 0.000 0.769 191 L CB -0.891 41.159 42.059 -0.015 0.000 0.908 191 L HN 0.650 nan 8.230 nan 0.000 0.438 192 A N -2.173 120.706 122.820 0.098 0.000 1.935 192 A HA -0.070 4.250 4.320 -0.001 0.000 0.214 192 A C 2.428 180.070 177.584 0.096 0.000 1.178 192 A CA 1.234 53.321 52.037 0.083 0.000 0.640 192 A CB -0.729 18.299 19.000 0.046 0.000 0.825 192 A HN 0.415 nan 8.150 nan 0.000 0.447 193 S N -1.119 114.648 115.700 0.113 0.000 2.359 193 S HA -0.167 4.302 4.470 -0.001 0.000 0.224 193 S C 1.693 176.410 174.600 0.194 0.000 1.035 193 S CA 1.690 59.969 58.200 0.132 0.000 1.018 193 S CB -0.508 62.760 63.200 0.113 0.000 0.876 193 S HN 0.601 nan 8.310 nan 0.000 0.448 194 F N 2.245 122.238 119.950 0.071 0.000 2.069 194 F HA -0.211 4.316 4.527 -0.001 0.000 0.298 194 F C 2.494 178.298 175.800 0.006 0.000 1.113 194 F CA 2.362 60.394 58.000 0.053 0.000 1.214 194 F CB -0.803 38.222 39.000 0.041 0.000 0.978 194 F HN 0.246 nan 8.300 nan 0.000 0.474 195 Q N 0.595 120.530 119.800 0.226 0.000 2.135 195 Q HA -0.189 4.151 4.340 -0.001 0.000 0.204 195 Q C 2.258 178.186 176.000 -0.119 0.000 0.981 195 Q CA 1.809 57.653 55.803 0.069 0.000 0.856 195 Q CB -0.288 28.525 28.738 0.124 0.000 0.902 195 Q HN 0.417 nan 8.270 nan 0.000 0.425 196 R N -0.555 119.864 120.500 -0.135 0.000 2.057 196 R HA 0.005 4.344 4.340 -0.001 0.000 0.229 196 R C 2.324 178.253 176.300 -0.618 0.000 1.136 196 R CA 1.094 56.988 56.100 -0.344 0.000 0.952 196 R CB -0.575 29.595 30.300 -0.217 0.000 0.848 196 R HN 0.376 nan 8.270 nan 0.000 0.430 197 A N 1.352 123.980 122.820 -0.320 0.000 1.986 197 A HA -0.184 4.135 4.320 -0.001 0.000 0.220 197 A C 2.043 179.464 177.584 -0.271 0.000 1.171 197 A CA 1.146 53.047 52.037 -0.227 0.000 0.640 197 A CB -0.453 18.422 19.000 -0.208 0.000 0.811 197 A HN 0.217 nan 8.150 nan 0.000 0.451 198 L N 0.175 121.186 121.223 -0.353 0.000 2.083 198 L HA -0.143 4.197 4.340 -0.001 0.000 0.209 198 L C 1.626 178.419 176.870 -0.128 0.000 1.083 198 L CA 2.312 56.992 54.840 -0.266 0.000 0.752 198 L CB -0.694 41.179 42.059 -0.310 0.000 0.899 198 L HN 0.390 nan 8.230 nan 0.000 0.433 199 D N -1.649 118.638 120.400 -0.187 0.000 2.149 199 D HA -0.172 4.468 4.640 -0.001 0.000 0.201 199 D C 1.911 178.182 176.300 -0.048 0.000 0.972 199 D CA 1.437 55.361 54.000 -0.126 0.000 0.835 199 D CB -0.145 40.559 40.800 -0.160 0.000 0.966 199 D HN 0.582 nan 8.370 nan 0.000 0.476 200 H N 1.236 120.280 119.070 -0.042 0.000 2.319 200 H HA -0.089 4.467 4.556 -0.001 0.000 0.299 200 H C 2.515 177.816 175.328 -0.045 0.000 1.092 200 H CA 1.216 57.240 56.048 -0.041 0.000 1.302 200 H CB -0.119 29.616 29.762 -0.044 0.000 1.373 200 H HN 0.221 nan 8.280 nan 0.000 0.497 201 I N -0.840 119.771 120.570 0.068 0.000 2.394 201 I HA -0.140 4.030 4.170 -0.001 0.000 0.251 201 I C 1.606 177.741 176.117 0.031 0.000 1.136 201 I CA 1.426 62.738 61.300 0.021 0.000 1.425 201 I CB -0.443 37.544 38.000 -0.022 0.000 1.079 201 I HN 0.038 nan 8.210 nan 0.000 0.425 202 T N 1.339 115.916 114.554 0.040 0.000 3.025 202 T HA -0.121 4.228 4.350 -0.001 0.000 0.270 202 T C 1.862 176.551 174.700 -0.018 0.000 1.126 202 T CA 1.923 64.037 62.100 0.024 0.000 1.105 202 T CB -0.645 68.196 68.868 -0.045 0.000 0.884 202 T HN 0.732 nan 8.240 nan 0.000 0.522 203 T N 0.342 114.896 114.554 0.001 0.000 3.055 203 T HA 0.127 4.477 4.350 -0.001 0.000 0.265 203 T C 1.742 176.438 174.700 -0.006 0.000 1.111 203 T CA 0.376 62.472 62.100 -0.006 0.000 1.118 203 T CB -0.509 68.365 68.868 0.010 0.000 0.909 203 T HN 0.368 nan 8.240 nan 0.000 0.501 204 L N -0.131 121.093 121.223 0.001 0.000 2.554 204 L HA 0.396 4.736 4.340 -0.001 0.000 0.226 204 L C 0.523 177.394 176.870 0.002 0.000 1.137 204 L CA -0.101 54.738 54.840 -0.002 0.000 0.863 204 L CB -0.234 41.821 42.059 -0.006 0.000 0.985 204 L HN 0.235 nan 8.230 nan 0.000 0.451 205 L N 1.370 122.597 121.223 0.006 0.000 2.298 205 L HA 0.355 4.695 4.340 -0.001 0.000 0.284 205 L C 0.556 177.429 176.870 0.005 0.000 1.013 205 L CA -0.638 54.213 54.840 0.019 0.000 0.824 205 L CB 0.958 43.048 42.059 0.052 0.000 1.221 205 L HN 0.179 nan 8.230 nan 0.000 0.418 206 R N 4.889 125.400 120.500 0.019 0.000 2.811 206 R HA 0.291 4.630 4.340 -0.001 0.000 0.265 206 R C -2.356 173.942 176.300 -0.003 0.000 1.026 206 R CA -1.004 55.103 56.100 0.012 0.000 1.142 206 R CB -0.597 29.723 30.300 0.033 0.000 1.027 206 R HN 0.420 nan 8.270 nan 0.000 0.465 207 P HA 0.095 nan 4.420 nan 0.000 0.271 207 P C 0.324 177.612 177.300 -0.020 0.000 1.216 207 P CA 0.915 63.991 63.100 -0.040 0.000 0.771 207 P CB 1.207 32.884 31.700 -0.038 0.000 0.864 208 G N 1.738 110.512 108.800 -0.044 0.000 2.258 208 G HA2 -0.168 3.792 3.960 -0.001 0.000 0.233 208 G HA3 -0.168 3.792 3.960 -0.001 0.000 0.233 208 G C 0.657 175.522 174.900 -0.058 0.000 1.006 208 G CA -0.119 44.959 45.100 -0.037 0.000 0.620 208 G HN 0.876 nan 8.290 nan 0.000 0.511 209 G N -0.519 108.278 108.800 -0.004 0.000 2.651 209 G HA2 0.527 4.486 3.960 -0.001 0.000 0.260 209 G HA3 0.527 4.486 3.960 -0.001 0.000 0.260 209 G C -0.426 174.461 174.900 -0.023 0.000 1.216 209 G CA -0.209 44.942 45.100 0.084 0.000 0.913 209 G HN 0.492 nan 8.290 nan 0.000 0.535 210 H N -0.910 118.275 119.070 0.191 0.000 2.524 210 H HA 0.427 4.982 4.556 -0.001 0.000 0.353 210 H C -1.063 174.343 175.328 0.130 0.000 1.136 210 H CA -0.516 55.669 56.048 0.229 0.000 1.193 210 H CB 2.382 32.334 29.762 0.317 0.000 1.558 210 H HN 0.300 nan 8.280 nan 0.000 0.515 211 L N 3.808 125.138 121.223 0.178 0.000 2.356 211 L HA 0.371 4.710 4.340 -0.001 0.000 0.277 211 L C -1.465 175.366 176.870 -0.065 0.000 0.996 211 L CA -0.474 54.359 54.840 -0.010 0.000 0.822 211 L CB 1.115 43.056 42.059 -0.196 0.000 1.256 211 L HN 0.464 nan 8.230 nan 0.000 0.413 212 L N 6.005 127.150 121.223 -0.129 0.000 2.280 212 L HA 0.487 4.827 4.340 -0.001 0.000 0.287 212 L C -0.929 175.780 176.870 -0.268 0.000 1.023 212 L CA -0.652 54.036 54.840 -0.252 0.000 0.819 212 L CB 1.524 43.471 42.059 -0.186 0.000 1.212 212 L HN 0.494 nan 8.230 nan 0.000 0.420 213 L N 5.506 126.506 121.223 -0.372 0.000 2.322 213 L HA 0.624 4.964 4.340 -0.001 0.000 0.281 213 L C -0.556 176.090 176.870 -0.374 0.000 1.014 213 L CA -0.105 54.581 54.840 -0.257 0.000 0.815 213 L CB 1.538 43.549 42.059 -0.081 0.000 1.247 213 L HN 0.376 nan 8.230 nan 0.000 0.421 214 I N 4.097 124.405 120.570 -0.436 0.000 2.545 214 I HA 0.810 4.979 4.170 -0.001 0.000 0.292 214 I C 0.201 175.678 176.117 -1.066 0.000 1.040 214 I CA -0.510 60.374 61.300 -0.694 0.000 1.068 214 I CB 2.015 39.749 38.000 -0.444 0.000 1.251 214 I HN 0.723 nan 8.210 nan 0.000 0.424 215 G N 3.227 111.160 108.800 -1.445 0.000 2.559 215 G HA2 0.671 4.631 3.960 -0.001 0.000 0.291 215 G HA3 0.671 4.631 3.960 -0.001 0.000 0.291 215 G C -1.592 173.329 174.900 0.035 0.000 1.424 215 G CA -0.504 44.196 45.100 -0.667 0.000 0.786 215 G HN 0.750 nan 8.290 nan 0.000 0.485 216 A N -0.808 122.326 122.820 0.523 0.000 2.332 216 A HA 0.789 5.109 4.320 -0.001 0.000 0.258 216 A C -0.276 177.543 177.584 0.393 0.000 1.087 216 A CA -0.107 52.179 52.037 0.415 0.000 0.802 216 A CB 0.388 19.545 19.000 0.261 0.000 1.042 216 A HN 0.758 nan 8.150 nan 0.000 0.489 217 L N 0.757 122.127 121.223 0.245 0.000 2.386 217 L HA 0.400 4.739 4.340 -0.001 0.000 0.271 217 L C -0.208 176.698 176.870 0.061 0.000 0.993 217 L CA -0.663 54.271 54.840 0.158 0.000 0.819 217 L CB 1.705 43.854 42.059 0.149 0.000 1.294 217 L HN 0.835 nan 8.230 nan 0.000 0.414 218 E N 0.891 121.104 120.200 0.022 0.000 2.294 218 E HA -0.256 4.093 4.350 -0.001 0.000 0.228 218 E C -0.169 176.429 176.600 -0.004 0.000 1.253 218 E CA 0.883 57.283 56.400 0.000 0.000 0.716 218 E CB -1.160 28.535 29.700 -0.009 0.000 1.184 218 E HN 0.739 nan 8.360 nan 0.000 0.374 219 E N -0.140 120.066 120.200 0.010 0.000 2.179 219 E HA 0.424 4.773 4.350 -0.001 0.000 0.275 219 E C 0.730 177.342 176.600 0.019 0.000 0.945 219 E CA 0.188 56.570 56.400 -0.030 0.000 0.792 219 E CB 1.079 30.761 29.700 -0.030 0.000 1.125 219 E HN 0.035 nan 8.360 nan 0.000 0.397 220 S N 4.103 119.803 115.700 0.000 0.000 2.539 220 S HA 0.205 4.675 4.470 -0.001 0.000 0.226 220 S C 0.146 174.892 174.600 0.244 0.000 1.054 220 S CA -0.619 57.662 58.200 0.135 0.000 0.910 220 S CB -0.076 63.243 63.200 0.198 0.000 0.818 220 S HN 0.690 nan 8.310 nan 0.000 0.490 221 W N 0.434 121.789 121.300 0.091 0.000 3.074 221 W HA 0.696 5.356 4.660 -0.001 0.000 0.332 221 W C -2.088 174.528 176.519 0.162 0.000 1.253 221 W CA -1.632 55.750 57.345 0.062 0.000 1.180 221 W CB 0.458 29.918 29.460 0.001 0.000 1.445 221 W HN 0.191 nan 8.180 nan 0.000 0.573 222 Y N -0.198 120.310 120.300 0.347 0.000 2.565 222 Y HA 0.669 5.219 4.550 -0.001 0.000 0.330 222 Y C -1.759 174.348 175.900 0.346 0.000 1.150 222 Y CA -1.783 56.436 58.100 0.199 0.000 1.055 222 Y CB 0.632 39.107 38.460 0.025 0.000 1.337 222 Y HN 0.413 nan 8.280 nan 0.000 0.457 223 L N 3.507 124.993 121.223 0.438 0.000 2.350 223 L HA 0.828 5.168 4.340 -0.001 0.000 0.275 223 L C 0.218 177.252 176.870 0.274 0.000 1.099 223 L CA -0.889 54.102 54.840 0.251 0.000 0.808 223 L CB 1.682 43.878 42.059 0.227 0.000 1.149 223 L HN 0.959 nan 8.230 nan 0.000 0.442 224 A N 2.281 125.172 122.820 0.118 0.000 3.355 224 A HA 0.663 4.983 4.320 -0.001 0.000 0.290 224 A C 0.452 177.983 177.584 -0.088 0.000 0.973 224 A CA 0.191 52.237 52.037 0.014 0.000 0.933 224 A CB 0.177 19.084 19.000 -0.154 0.000 1.138 224 A HN 1.028 nan 8.150 nan 0.000 0.490 225 G N 0.408 109.194 108.800 -0.024 0.000 2.936 225 G HA2 -0.217 3.743 3.960 -0.001 0.000 0.237 225 G HA3 -0.217 3.743 3.960 -0.001 0.000 0.237 225 G C 0.770 175.662 174.900 -0.012 0.000 1.403 225 G CA 0.283 45.366 45.100 -0.027 0.000 1.011 225 G HN 0.275 nan 8.290 nan 0.000 0.568 226 E N 1.245 121.437 120.200 -0.014 0.000 2.028 226 E HA 0.236 4.586 4.350 -0.001 0.000 0.190 226 E C 1.921 178.507 176.600 -0.023 0.000 0.984 226 E CA 0.956 57.348 56.400 -0.014 0.000 0.800 226 E CB -0.605 29.092 29.700 -0.006 0.000 0.758 226 E HN 1.176 nan 8.360 nan 0.000 0.448 227 A N 2.337 125.145 122.820 -0.019 0.000 2.537 227 A HA 0.001 4.321 4.320 -0.001 0.000 0.260 227 A C 0.477 178.022 177.584 -0.066 0.000 1.082 227 A CA 0.324 52.338 52.037 -0.037 0.000 0.765 227 A CB -0.464 18.534 19.000 -0.004 0.000 1.019 227 A HN 0.107 nan 8.150 nan 0.000 0.507 228 R N 3.716 124.162 120.500 -0.090 0.000 2.346 228 R HA 0.485 4.825 4.340 -0.001 0.000 0.309 228 R C -1.239 174.980 176.300 -0.134 0.000 1.119 228 R CA -0.475 55.574 56.100 -0.086 0.000 1.112 228 R CB -0.108 30.125 30.300 -0.111 0.000 1.132 228 R HN 0.625 nan 8.270 nan 0.000 0.538 229 L N 1.924 122.981 121.223 -0.278 0.000 2.439 229 L HA 0.368 4.708 4.340 -0.001 0.000 0.261 229 L C 0.562 177.336 176.870 -0.160 0.000 1.153 229 L CA -0.183 54.436 54.840 -0.368 0.000 0.808 229 L CB 1.572 43.193 42.059 -0.730 0.000 1.126 229 L HN 0.422 nan 8.230 nan 0.000 0.460 230 T N 1.465 115.964 114.554 -0.092 0.000 2.799 230 T HA 0.615 4.964 4.350 -0.001 0.000 0.286 230 T C -0.515 174.247 174.700 0.104 0.000 0.973 230 T CA -0.372 61.754 62.100 0.044 0.000 1.035 230 T CB 1.207 70.091 68.868 0.028 0.000 0.932 230 T HN 0.259 nan 8.240 nan 0.000 0.469 231 V N 3.484 123.495 119.914 0.161 0.000 2.638 231 V HA 0.397 4.516 4.120 -0.001 0.000 0.306 231 V C 0.015 176.196 176.094 0.145 0.000 1.052 231 V CA -1.023 61.395 62.300 0.196 0.000 0.885 231 V CB 2.089 34.065 31.823 0.254 0.000 0.999 231 V HN 0.705 nan 8.190 nan 0.000 0.424 232 V N 7.982 127.978 119.914 0.135 0.000 2.446 232 V HA 0.298 4.417 4.120 -0.001 0.000 0.276 232 V C -1.863 174.255 176.094 0.041 0.000 1.030 232 V CA -1.156 61.190 62.300 0.077 0.000 1.033 232 V CB 1.097 32.960 31.823 0.067 0.000 0.993 232 V HN 0.808 nan 8.190 nan 0.000 0.477 233 P HA 0.224 nan 4.420 nan 0.000 0.271 233 P C -0.530 176.727 177.300 -0.070 0.000 1.216 233 P CA 0.337 63.436 63.100 -0.002 0.000 0.771 233 P CB 1.292 32.996 31.700 0.006 0.000 0.864 234 V N 0.314 120.165 119.914 -0.105 0.000 3.158 234 V HA 0.897 5.016 4.120 -0.001 0.000 0.311 234 V C -0.317 175.677 176.094 -0.166 0.000 1.181 234 V CA -0.895 61.280 62.300 -0.209 0.000 1.054 234 V CB 1.721 33.288 31.823 -0.428 0.000 1.085 234 V HN 0.717 nan 8.190 nan 0.000 0.446 235 S N -0.990 114.584 115.700 -0.210 0.000 2.709 235 S HA 0.515 4.984 4.470 -0.001 0.000 0.302 235 S C 0.655 175.129 174.600 -0.210 0.000 1.127 235 S CA 0.181 58.289 58.200 -0.152 0.000 0.905 235 S CB 1.776 64.913 63.200 -0.105 0.000 1.151 235 S HN 1.038 nan 8.310 nan 0.000 0.510 236 E N 0.337 120.455 120.200 -0.136 0.000 2.051 236 E HA -0.186 4.164 4.350 -0.001 0.000 0.192 236 E C 1.318 177.832 176.600 -0.145 0.000 0.991 236 E CA 1.509 57.825 56.400 -0.139 0.000 0.799 236 E CB -0.127 29.555 29.700 -0.031 0.000 0.748 236 E HN 0.667 nan 8.360 nan 0.000 0.449 237 E N 0.854 120.994 120.200 -0.099 0.000 2.058 237 E HA -0.207 4.143 4.350 -0.001 0.000 0.194 237 E C 1.945 178.483 176.600 -0.103 0.000 0.997 237 E CA 1.130 57.482 56.400 -0.080 0.000 0.801 237 E CB -0.352 29.315 29.700 -0.055 0.000 0.746 237 E HN 0.430 nan 8.360 nan 0.000 0.450 238 E N 0.357 120.474 120.200 -0.137 0.000 2.130 238 E HA -0.142 4.208 4.350 -0.001 0.000 0.196 238 E C 2.139 178.623 176.600 -0.194 0.000 0.998 238 E CA 1.184 57.485 56.400 -0.165 0.000 0.806 238 E CB -0.005 29.566 29.700 -0.215 0.000 0.738 238 E HN 0.043 nan 8.360 nan 0.000 0.459 239 V N 0.857 120.603 119.914 -0.279 0.000 2.453 239 V HA -0.194 3.925 4.120 -0.001 0.000 0.247 239 V C 2.378 178.400 176.094 -0.120 0.000 1.048 239 V CA 1.511 63.646 62.300 -0.275 0.000 1.049 239 V CB -0.408 31.027 31.823 -0.648 0.000 0.672 239 V HN 0.186 nan 8.190 nan 0.000 0.457 240 R N 0.178 120.610 120.500 -0.113 0.000 2.070 240 R HA -0.232 4.108 4.340 -0.001 0.000 0.233 240 R C 2.376 178.663 176.300 -0.022 0.000 1.137 240 R CA 2.123 58.190 56.100 -0.056 0.000 0.945 240 R CB -0.213 30.060 30.300 -0.045 0.000 0.845 240 R HN 0.509 nan 8.270 nan 0.000 0.430 241 E N 0.525 120.711 120.200 -0.024 0.000 2.058 241 E HA -0.160 4.190 4.350 -0.001 0.000 0.194 241 E C 1.703 178.321 176.600 0.030 0.000 0.997 241 E CA 1.904 58.303 56.400 -0.003 0.000 0.801 241 E CB -0.351 29.341 29.700 -0.014 0.000 0.746 241 E HN 0.422 nan 8.360 nan 0.000 0.450 242 A N 0.364 123.219 122.820 0.058 0.000 1.948 242 A HA -0.199 4.120 4.320 -0.001 0.000 0.220 242 A C 2.378 180.030 177.584 0.112 0.000 1.177 242 A CA 1.712 53.824 52.037 0.125 0.000 0.636 242 A CB -0.868 18.313 19.000 0.301 0.000 0.815 242 A HN 0.363 nan 8.150 nan 0.000 0.449 243 L N -0.916 120.362 121.223 0.092 0.000 2.017 243 L HA -0.163 4.176 4.340 -0.001 0.000 0.208 243 L C 2.602 179.582 176.870 0.184 0.000 1.073 243 L CA 1.300 56.213 54.840 0.121 0.000 0.745 243 L CB -0.430 41.627 42.059 -0.004 0.000 0.894 243 L HN 0.258 nan 8.230 nan 0.000 0.432 244 V N -0.424 119.542 119.914 0.087 0.000 2.255 244 V HA -0.331 3.789 4.120 -0.001 0.000 0.247 244 V C 2.604 178.721 176.094 0.039 0.000 1.051 244 V CA 1.940 64.274 62.300 0.056 0.000 1.018 244 V CB -0.573 31.262 31.823 0.020 0.000 0.641 244 V HN 0.393 nan 8.190 nan 0.000 0.445 245 R N 0.131 120.653 120.500 0.037 0.000 2.170 245 R HA -0.140 4.200 4.340 -0.001 0.000 0.242 245 R C 2.158 178.461 176.300 0.005 0.000 1.145 245 R CA 1.703 57.814 56.100 0.018 0.000 0.984 245 R CB -0.329 29.986 30.300 0.026 0.000 0.869 245 R HN 0.478 nan 8.270 nan 0.000 0.455 246 S N -1.766 113.955 115.700 0.035 0.000 2.548 246 S HA 0.222 4.692 4.470 -0.001 0.000 0.215 246 S C 0.759 175.257 174.600 -0.170 0.000 0.976 246 S CA 0.536 58.727 58.200 -0.014 0.000 0.908 246 S CB 1.208 64.471 63.200 0.105 0.000 0.781 246 S HN 0.658 nan 8.310 nan 0.000 0.519 247 G N 0.532 109.246 108.800 -0.144 0.000 2.141 247 G HA2 -0.194 3.765 3.960 -0.001 0.000 0.164 247 G HA3 -0.194 3.765 3.960 -0.001 0.000 0.164 247 G C -0.333 174.382 174.900 -0.309 0.000 1.009 247 G CA -0.591 44.371 45.100 -0.230 0.000 0.677 247 G HN 0.420 nan 8.290 nan 0.000 0.508 248 Y N -0.021 120.239 120.300 -0.066 0.000 2.453 248 Y HA 0.661 5.210 4.550 -0.001 0.000 0.326 248 Y C 0.702 176.545 175.900 -0.096 0.000 1.186 248 Y CA -0.835 57.213 58.100 -0.087 0.000 1.200 248 Y CB 1.276 39.686 38.460 -0.084 0.000 1.247 248 Y HN 0.100 nan 8.280 nan 0.000 0.482 249 K N 1.148 121.581 120.400 0.054 0.000 2.201 249 K HA 0.514 4.834 4.320 -0.001 0.000 0.278 249 K C -1.403 175.149 176.600 -0.079 0.000 1.027 249 K CA -0.495 55.772 56.287 -0.034 0.000 0.909 249 K CB 0.756 33.200 32.500 -0.092 0.000 1.062 249 K HN 0.498 nan 8.250 nan 0.000 0.465 250 V N 6.569 126.432 119.914 -0.086 0.000 2.408 250 V HA 0.135 4.255 4.120 -0.001 0.000 0.267 250 V C 1.172 177.154 176.094 -0.186 0.000 1.047 250 V CA -0.339 61.888 62.300 -0.123 0.000 0.937 250 V CB 0.916 32.699 31.823 -0.068 0.000 0.999 250 V HN 0.813 nan 8.190 nan 0.000 0.472 251 R N 2.291 122.595 120.500 -0.325 0.000 2.128 251 R HA 0.210 4.550 4.340 -0.001 0.000 0.211 251 R C 0.028 176.218 176.300 -0.184 0.000 1.067 251 R CA 0.459 56.291 56.100 -0.447 0.000 1.010 251 R CB 0.245 29.842 30.300 -1.173 0.000 0.922 251 R HN 0.768 nan 8.270 nan 0.000 0.457 252 D N -0.711 119.674 120.400 -0.025 0.000 2.886 252 D HA 0.340 4.979 4.640 -0.001 0.000 0.216 252 D C -1.991 174.402 176.300 0.156 0.000 1.256 252 D CA -0.518 53.575 54.000 0.155 0.000 0.844 252 D CB 1.471 42.501 40.800 0.384 0.000 1.669 252 D HN -0.159 nan 8.370 nan 0.000 0.513 253 L N 3.753 125.081 121.223 0.175 0.000 2.541 253 L HA 0.592 4.931 4.340 -0.001 0.000 0.266 253 L C -1.397 175.639 176.870 0.276 0.000 0.966 253 L CA -0.235 54.729 54.840 0.206 0.000 0.871 253 L CB 1.135 43.264 42.059 0.117 0.000 1.232 253 L HN 0.560 nan 8.230 nan 0.000 0.408 254 R N 1.978 122.730 120.500 0.420 0.000 2.854 254 R HA 0.923 5.263 4.340 -0.001 0.000 0.271 254 R C -1.157 175.501 176.300 0.597 0.000 0.994 254 R CA -0.870 55.510 56.100 0.466 0.000 0.945 254 R CB 1.902 32.483 30.300 0.469 0.000 1.194 254 R HN 0.412 nan 8.270 nan 0.000 0.476 255 T N 1.309 116.139 114.554 0.460 0.000 2.848 255 T HA 0.279 4.629 4.350 -0.001 0.000 0.285 255 T C -1.808 172.912 174.700 0.034 0.000 0.995 255 T CA -0.552 61.703 62.100 0.258 0.000 0.970 255 T CB 0.955 69.908 68.868 0.142 0.000 0.976 255 T HN 0.520 nan 8.240 nan 0.000 0.441 256 Y N 3.922 123.896 120.300 -0.542 0.000 2.328 256 Y HA 0.612 5.162 4.550 -0.001 0.000 0.337 256 Y C -0.648 175.000 175.900 -0.419 0.000 0.966 256 Y CA -1.178 56.409 58.100 -0.856 0.000 1.136 256 Y CB 0.568 37.887 38.460 -1.902 0.000 1.170 256 Y HN 0.561 nan 8.280 nan 0.000 0.470 257 I N 8.117 128.267 120.570 -0.700 0.000 2.322 257 I HA 0.100 4.270 4.170 -0.001 0.000 0.292 257 I C 0.057 175.803 176.117 -0.618 0.000 1.060 257 I CA -0.557 60.457 61.300 -0.477 0.000 1.309 257 I CB 0.779 38.595 38.000 -0.306 0.000 1.415 257 I HN 0.690 nan 8.210 nan 0.000 0.492 258 M N 10.263 129.673 119.600 -0.317 0.000 2.261 258 M HA 0.123 4.603 4.480 -0.001 0.000 0.350 258 M C -2.354 173.839 176.300 -0.179 0.000 1.343 258 M CA -0.726 54.469 55.300 -0.174 0.000 1.003 258 M CB -0.136 32.427 32.600 -0.061 0.000 1.848 258 M HN 0.208 nan 8.290 nan 0.000 0.456 259 P HA 0.339 nan 4.420 nan 0.000 0.284 259 P C -0.403 176.883 177.300 -0.023 0.000 1.258 259 P CA -0.387 62.674 63.100 -0.065 0.000 0.824 259 P CB 0.844 32.554 31.700 0.017 0.000 1.038 260 A N 2.159 124.984 122.820 0.007 0.000 1.958 260 A HA -0.258 4.061 4.320 -0.001 0.000 0.221 260 A C 1.769 179.377 177.584 0.040 0.000 1.178 260 A CA 2.429 54.476 52.037 0.017 0.000 0.642 260 A CB -1.842 17.174 19.000 0.028 0.000 0.816 260 A HN 0.860 nan 8.150 nan 0.000 0.453 261 H N -2.256 116.798 119.070 -0.026 0.000 2.526 261 H HA 0.476 5.032 4.556 -0.001 0.000 0.274 261 H C 1.019 176.334 175.328 -0.022 0.000 0.999 261 H CA 0.390 56.426 56.048 -0.020 0.000 1.157 261 H CB -0.122 29.630 29.762 -0.016 0.000 1.407 261 H HN 0.346 nan 8.280 nan 0.000 0.568 262 L N -0.065 120.913 121.223 -0.408 0.000 2.766 262 L HA 0.211 4.551 4.340 -0.001 0.000 0.242 262 L C 0.227 176.975 176.870 -0.203 0.000 1.136 262 L CA 0.010 54.620 54.840 -0.383 0.000 0.933 262 L CB 0.375 42.254 42.059 -0.299 0.000 1.241 262 L HN 0.273 nan 8.230 nan 0.000 0.522 263 Q N 0.748 120.465 119.800 -0.137 0.000 2.402 263 Q HA 0.056 4.396 4.340 -0.001 0.000 0.238 263 Q C 0.726 176.681 176.000 -0.074 0.000 1.126 263 Q CA 0.007 55.749 55.803 -0.101 0.000 0.904 263 Q CB 0.495 29.191 28.738 -0.070 0.000 1.357 263 Q HN 0.166 nan 8.270 nan 0.000 0.491 264 T N -1.785 112.720 114.554 -0.082 0.000 3.182 264 T HA 0.333 4.683 4.350 -0.001 0.000 0.277 264 T C 1.140 175.842 174.700 0.002 0.000 1.013 264 T CA 0.091 62.163 62.100 -0.046 0.000 0.900 264 T CB 0.577 69.402 68.868 -0.070 0.000 1.098 264 T HN 0.684 nan 8.240 nan 0.000 0.543 265 G N 1.442 110.260 108.800 0.029 0.000 2.162 265 G HA2 -0.353 3.606 3.960 -0.001 0.000 0.260 265 G HA3 -0.353 3.606 3.960 -0.001 0.000 0.260 265 G C 0.970 176.002 174.900 0.219 0.000 0.976 265 G CA 0.632 45.826 45.100 0.157 0.000 0.655 265 G HN 1.342 nan 8.290 nan 0.000 0.533 266 V N -1.792 118.166 119.914 0.074 0.000 3.041 266 V HA 0.431 4.550 4.120 -0.001 0.000 0.260 266 V C 0.584 176.684 176.094 0.010 0.000 1.105 266 V CA 1.768 64.128 62.300 0.099 0.000 1.125 266 V CB -0.453 31.364 31.823 -0.011 0.000 0.730 266 V HN 0.951 nan 8.190 nan 0.000 0.479 267 D N -1.039 119.141 120.400 -0.367 0.000 2.792 267 D HA 0.215 4.854 4.640 -0.001 0.000 0.335 267 D C -0.538 175.138 176.300 -1.040 0.000 1.353 267 D CA 0.166 53.520 54.000 -1.076 0.000 0.839 267 D CB 0.143 40.637 40.800 -0.511 0.000 1.396 267 D HN 0.141 nan 8.370 nan 0.000 0.479 268 D N -0.126 119.596 120.400 -1.130 0.000 2.538 268 D HA 0.124 4.763 4.640 -0.001 0.000 0.231 268 D C 0.107 176.216 176.300 -0.318 0.000 1.229 268 D CA -0.374 53.292 54.000 -0.557 0.000 0.828 268 D CB -0.011 40.540 40.800 -0.415 0.000 1.035 268 D HN 0.264 nan 8.370 nan 0.000 0.495 269 V N 1.238 120.969 119.914 -0.305 0.000 2.814 269 V HA -0.044 4.076 4.120 -0.001 0.000 0.307 269 V C 0.822 176.851 176.094 -0.108 0.000 1.089 269 V CA 0.598 62.801 62.300 -0.162 0.000 1.212 269 V CB 0.905 32.635 31.823 -0.155 0.000 0.912 269 V HN 0.089 nan 8.190 nan 0.000 0.497 270 K N 4.613 124.978 120.400 -0.058 0.000 2.391 270 K HA 0.401 4.720 4.320 -0.001 0.000 0.197 270 K C 0.404 176.978 176.600 -0.044 0.000 1.087 270 K CA 0.876 57.132 56.287 -0.051 0.000 1.012 270 K CB 1.198 33.676 32.500 -0.037 0.000 0.925 270 K HN 0.893 nan 8.250 nan 0.000 0.547 271 G N 0.016 108.813 108.800 -0.005 0.000 2.489 271 G HA2 0.478 4.437 3.960 -0.001 0.000 0.305 271 G HA3 0.478 4.437 3.960 -0.001 0.000 0.305 271 G C -1.711 173.249 174.900 0.100 0.000 1.311 271 G CA -0.478 44.630 45.100 0.013 0.000 0.813 271 G HN -0.157 nan 8.290 nan 0.000 0.480 272 V N -0.043 119.934 119.914 0.105 0.000 2.971 272 V HA 0.778 4.898 4.120 -0.001 0.000 0.309 272 V C -1.191 175.027 176.094 0.208 0.000 1.130 272 V CA -0.700 61.695 62.300 0.159 0.000 0.964 272 V CB 1.827 33.710 31.823 0.099 0.000 1.029 272 V HN 1.123 nan 8.190 nan 0.000 0.427 273 F N 2.389 122.475 119.950 0.227 0.000 2.563 273 F HA 0.903 5.429 4.527 -0.001 0.000 0.316 273 F C -1.450 174.603 175.800 0.422 0.000 1.076 273 F CA -1.271 56.908 58.000 0.299 0.000 0.921 273 F CB 1.712 40.810 39.000 0.164 0.000 1.209 273 F HN 0.432 nan 8.300 nan 0.000 0.462 274 F N 2.557 122.740 119.950 0.389 0.000 2.540 274 F HA 0.877 5.404 4.527 -0.001 0.000 0.317 274 F C -1.389 174.558 175.800 0.245 0.000 1.104 274 F CA -0.919 57.166 58.000 0.142 0.000 0.913 274 F CB 1.813 40.833 39.000 0.034 0.000 1.170 274 F HN 0.968 nan 8.300 nan 0.000 0.450 275 A N 4.732 127.090 122.820 -0.769 0.000 2.393 275 A HA 0.646 4.965 4.320 -0.001 0.000 0.306 275 A C -2.512 174.613 177.584 -0.764 0.000 1.050 275 A CA -0.462 51.286 52.037 -0.482 0.000 0.724 275 A CB 0.882 19.837 19.000 -0.076 0.000 1.248 275 A HN 0.863 nan 8.150 nan 0.000 0.424 276 W N 2.476 123.454 121.300 -0.535 0.000 2.600 276 W HA 0.734 5.394 4.660 -0.001 0.000 0.325 276 W C -0.701 175.706 176.519 -0.187 0.000 1.034 276 W CA -1.048 56.094 57.345 -0.338 0.000 1.226 276 W CB 1.368 30.760 29.460 -0.113 0.000 1.379 276 W HN 1.143 nan 8.180 nan 0.000 0.466 277 A N 5.157 127.959 122.820 -0.030 0.000 2.486 277 A HA 0.618 4.937 4.320 -0.001 0.000 0.300 277 A C -1.713 175.813 177.584 -0.096 0.000 1.048 277 A CA -0.725 51.174 52.037 -0.229 0.000 0.696 277 A CB 2.033 20.797 19.000 -0.394 0.000 1.278 277 A HN 0.606 nan 8.150 nan 0.000 0.405 278 Q N 1.394 121.138 119.800 -0.093 0.000 2.333 278 Q HA 0.360 4.700 4.340 -0.001 0.000 0.268 278 Q C -0.599 175.432 176.000 0.052 0.000 1.007 278 Q CA -0.587 55.131 55.803 -0.141 0.000 0.810 278 Q CB 1.209 29.717 28.738 -0.383 0.000 1.264 278 Q HN 0.699 nan 8.270 nan 0.000 0.452 279 K N 3.610 124.055 120.400 0.075 0.000 2.382 279 K HA 0.089 4.408 4.320 -0.001 0.000 0.286 279 K C -0.685 175.824 176.600 -0.151 0.000 1.062 279 K CA -0.262 55.930 56.287 -0.159 0.000 1.000 279 K CB 0.423 32.787 32.500 -0.227 0.000 0.954 279 K HN 0.432 nan 8.250 nan 0.000 0.470 280 V N 4.386 124.205 119.914 -0.159 0.000 2.539 280 V HA 0.087 4.207 4.120 -0.001 0.000 0.300 280 V C 0.995 177.028 176.094 -0.102 0.000 1.019 280 V CA 1.195 63.427 62.300 -0.113 0.000 1.160 280 V CB 0.313 32.075 31.823 -0.102 0.000 0.901 280 V HN 1.008 nan 8.190 nan 0.000 0.481 281 G N 0.000 108.757 108.800 -0.072 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 45.068 45.100 -0.053 0.000 0.502 281 G HN 0.000 nan 8.290 nan 0.000 0.925