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 1dz6_1_B DATA FIRST_RESID 10 DATA SEQUENCE NLAPLPPHVP EHLVFDFDMY NPSNLSAGVQ EAWAVLQESN VPDLVWTRCN DATA SEQUENCE GGHWIATRGQ LIREAYEDYR HFSSECPFIP REAGEAYDFI PTSMDPPEQR DATA SEQUENCE QFRALANQVV GMPVVDKLEN RIQELACSLI ESLRPQGQCN FTEDYAEPFP DATA SEQUENCE IRIFMLLAGL PEEDIPHLKY LTDQMTRPDG SMTFAEAKEA LYDYLIPIIE DATA SEQUENCE QRRQKPGTDA ISIVANGQVN GRPITSDEAK RMCGLLLVGG LDTVVNFLSF DATA SEQUENCE SMEFLAKSPE HRQELIQRPE RIPAACEELL RRFSLVADGR ILTSDYEFHG DATA SEQUENCE VQLKKGDQIL LPQMLSGLDE RENACPMHVD FSRQKVSHTT FGHGSHLCLG DATA SEQUENCE QHLARREIIV TLKEWLTRIP DFSIAPGAQI QHKSGIVSGV QALPLVWDPA DATA SEQUENCE TTKAV 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 10 N HA 0.000 nan 4.740 nan 0.000 0.220 10 N C 0.000 175.498 175.510 -0.019 0.000 1.280 10 N CA 0.000 53.040 53.050 -0.016 0.000 0.885 10 N CB 0.000 38.476 38.487 -0.018 0.000 1.341 11 L N 1.183 122.395 121.223 -0.017 0.000 2.289 11 L HA 0.859 5.205 4.340 0.011 0.000 0.285 11 L C 0.656 177.531 176.870 0.009 0.000 1.049 11 L CA -1.028 53.804 54.840 -0.014 0.000 0.804 11 L CB 0.850 42.898 42.059 -0.019 0.000 1.195 11 L HN 0.434 nan 8.230 nan 0.000 0.428 12 A N 6.466 129.303 122.820 0.028 0.000 2.322 12 A HA 0.683 5.010 4.320 0.011 0.000 0.269 12 A C -2.151 175.470 177.584 0.061 0.000 1.094 12 A CA -1.109 50.959 52.037 0.051 0.000 0.807 12 A CB -0.330 18.717 19.000 0.079 0.000 1.047 12 A HN 0.572 nan 8.150 nan 0.000 0.487 13 P HA 0.101 nan 4.420 nan 0.000 0.263 13 P C -0.377 176.925 177.300 0.002 0.000 1.195 13 P CA -0.169 62.940 63.100 0.015 0.000 0.762 13 P CB 0.227 31.930 31.700 0.005 0.000 0.799 14 L N 7.215 128.411 121.223 -0.045 0.000 2.654 14 L HA 0.135 4.482 4.340 0.011 0.000 0.271 14 L C -1.983 174.733 176.870 -0.255 0.000 1.169 14 L CA -1.128 53.602 54.840 -0.184 0.000 0.947 14 L CB -0.987 40.958 42.059 -0.191 0.000 1.232 14 L HN 0.302 nan 8.230 nan 0.000 0.486 15 P HA 0.087 nan 4.420 nan 0.000 0.268 15 P C -2.083 175.058 177.300 -0.264 0.000 1.208 15 P CA -0.882 62.052 63.100 -0.276 0.000 0.777 15 P CB 0.077 31.550 31.700 -0.378 0.000 0.875 16 P HA -0.230 nan 4.420 nan 0.000 0.216 16 P C 1.320 178.594 177.300 -0.043 0.000 1.154 16 P CA 1.504 64.573 63.100 -0.052 0.000 0.865 16 P CB -0.372 31.337 31.700 0.015 0.000 0.789 17 H N -1.921 117.083 119.070 -0.110 0.000 2.529 17 H HA 0.076 4.639 4.556 0.011 0.000 0.277 17 H C 0.122 175.409 175.328 -0.069 0.000 0.999 17 H CA 0.364 56.374 56.048 -0.063 0.000 1.256 17 H CB -0.722 29.030 29.762 -0.016 0.000 1.402 17 H HN -0.071 nan 8.280 nan 0.000 0.566 18 V N 4.837 124.344 119.914 -0.678 0.000 2.455 18 V HA 0.167 4.293 4.120 0.011 0.000 0.273 18 V C -2.000 173.897 176.094 -0.328 0.000 1.045 18 V CA -1.499 60.432 62.300 -0.614 0.000 0.976 18 V CB 1.113 32.120 31.823 -1.359 0.000 0.993 18 V HN 0.248 nan 8.190 nan 0.000 0.475 19 P HA 0.203 nan 4.420 nan 0.000 0.271 19 P C 0.318 177.519 177.300 -0.164 0.000 1.216 19 P CA -0.265 62.767 63.100 -0.114 0.000 0.771 19 P CB 0.871 32.511 31.700 -0.100 0.000 0.864 20 E N 1.112 121.280 120.200 -0.052 0.000 2.153 20 E HA -0.212 4.145 4.350 0.011 0.000 0.194 20 E C 1.671 178.283 176.600 0.020 0.000 0.988 20 E CA 1.403 57.790 56.400 -0.022 0.000 0.811 20 E CB -0.755 28.956 29.700 0.019 0.000 0.746 20 E HN 0.614 nan 8.360 nan 0.000 0.466 21 H N -0.342 118.745 119.070 0.028 0.000 2.547 21 H HA 0.074 4.637 4.556 0.011 0.000 0.272 21 H C 1.368 176.747 175.328 0.085 0.000 0.989 21 H CA 0.585 56.662 56.048 0.048 0.000 1.214 21 H CB -0.253 29.533 29.762 0.041 0.000 1.389 21 H HN 0.189 nan 8.280 nan 0.000 0.577 22 L N 1.434 122.457 121.223 -0.333 0.000 2.611 22 L HA 0.159 4.505 4.340 0.011 0.000 0.229 22 L C 0.205 177.126 176.870 0.085 0.000 1.137 22 L CA -0.245 54.537 54.840 -0.097 0.000 0.901 22 L CB 0.493 42.494 42.059 -0.096 0.000 1.098 22 L HN -0.020 nan 8.230 nan 0.000 0.456 23 V N 0.968 120.928 119.914 0.076 0.000 2.470 23 V HA 0.020 4.146 4.120 0.011 0.000 0.276 23 V C -0.476 175.727 176.094 0.182 0.000 1.040 23 V CA 0.167 62.550 62.300 0.138 0.000 1.008 23 V CB 0.866 32.737 31.823 0.079 0.000 0.990 23 V HN 0.091 nan 8.190 nan 0.000 0.477 24 F N 4.564 124.529 119.950 0.025 0.000 2.716 24 F HA 0.436 4.969 4.527 0.011 0.000 0.354 24 F C 0.258 176.049 175.800 -0.014 0.000 1.168 24 F CA -1.007 56.998 58.000 0.007 0.000 1.045 24 F CB 1.329 40.332 39.000 0.006 0.000 1.311 24 F HN 0.514 nan 8.300 nan 0.000 0.477 25 D N 6.637 126.913 120.400 -0.206 0.000 2.767 25 D HA -0.023 4.623 4.640 0.011 0.000 0.231 25 D C -0.106 176.142 176.300 -0.088 0.000 1.105 25 D CA 0.349 54.273 54.000 -0.128 0.000 1.024 25 D CB -0.307 40.403 40.800 -0.150 0.000 1.123 25 D HN 0.312 nan 8.370 nan 0.000 0.470 26 F N 1.770 121.695 119.950 -0.042 0.000 2.484 26 F HA 0.056 4.590 4.527 0.011 0.000 0.360 26 F C 0.589 176.300 175.800 -0.147 0.000 1.101 26 F CA -0.413 57.568 58.000 -0.032 0.000 1.251 26 F CB 0.750 39.800 39.000 0.084 0.000 1.132 26 F HN -0.118 nan 8.300 nan 0.000 0.570 27 D N 7.219 127.138 120.400 -0.802 0.000 2.412 27 D HA 0.109 4.756 4.640 0.011 0.000 0.224 27 D C 0.889 176.651 176.300 -0.896 0.000 1.093 27 D CA -0.427 53.220 54.000 -0.589 0.000 0.850 27 D CB 0.891 41.480 40.800 -0.351 0.000 1.046 27 D HN 0.718 nan 8.370 nan 0.000 0.507 28 M N 1.916 121.181 119.600 -0.558 0.000 2.460 28 M HA -0.071 4.415 4.480 0.011 0.000 0.263 28 M C 0.223 176.304 176.300 -0.365 0.000 1.071 28 M CA 1.185 56.192 55.300 -0.488 0.000 1.096 28 M CB -0.164 32.334 32.600 -0.170 0.000 1.408 28 M HN 0.177 nan 8.290 nan 0.000 0.463 29 Y N 0.790 121.037 120.300 -0.088 0.000 2.457 29 Y HA 0.319 4.877 4.550 0.013 0.000 0.263 29 Y C 0.411 176.282 175.900 -0.048 0.000 1.164 29 Y CA -0.123 57.969 58.100 -0.013 0.000 1.274 29 Y CB 0.306 38.762 38.460 -0.006 0.000 1.097 29 Y HN 0.466 nan 8.280 nan 0.000 0.523 30 N N 0.808 119.479 118.700 -0.049 0.000 2.805 30 N HA 0.084 4.831 4.740 0.011 0.000 0.216 30 N C -3.270 172.116 175.510 -0.206 0.000 1.447 30 N CA -0.999 52.013 53.050 -0.064 0.000 0.785 30 N CB 0.902 39.373 38.487 -0.026 0.000 1.458 30 N HN -0.197 nan 8.380 nan 0.000 0.547 31 P HA 0.048 nan 4.420 nan 0.000 0.271 31 P C 1.057 178.248 177.300 -0.182 0.000 1.220 31 P CA 0.066 62.915 63.100 -0.419 0.000 0.768 31 P CB 1.431 32.889 31.700 -0.403 0.000 0.848 32 S N 2.133 117.731 115.700 -0.170 0.000 2.400 32 S HA -0.226 4.250 4.470 0.011 0.000 0.232 32 S C 1.322 175.913 174.600 -0.015 0.000 1.025 32 S CA 1.309 59.464 58.200 -0.075 0.000 0.993 32 S CB -1.015 62.141 63.200 -0.073 0.000 0.808 32 S HN 0.633 nan 8.310 nan 0.000 0.478 33 N N 0.168 118.882 118.700 0.025 0.000 2.322 33 N HA 0.170 4.917 4.740 0.011 0.000 0.216 33 N C 1.172 176.726 175.510 0.072 0.000 1.144 33 N CA -0.065 53.018 53.050 0.056 0.000 0.830 33 N CB -0.115 38.425 38.487 0.088 0.000 1.034 33 N HN 0.263 nan 8.380 nan 0.000 0.484 34 L N 1.146 122.407 121.223 0.063 0.000 2.051 34 L HA -0.242 4.104 4.340 0.011 0.000 0.214 34 L C 2.401 179.315 176.870 0.074 0.000 1.076 34 L CA 1.879 56.779 54.840 0.100 0.000 0.758 34 L CB -0.874 41.243 42.059 0.097 0.000 0.890 34 L HN 0.260 nan 8.230 nan 0.000 0.433 35 S N -0.998 114.726 115.700 0.039 0.000 2.462 35 S HA -0.160 4.316 4.470 0.011 0.000 0.243 35 S C 1.878 176.478 174.600 -0.000 0.000 1.003 35 S CA 0.868 59.074 58.200 0.010 0.000 0.970 35 S CB -0.843 62.363 63.200 0.011 0.000 0.762 35 S HN 0.509 nan 8.310 nan 0.000 0.510 36 A N 0.861 123.698 122.820 0.028 0.000 2.218 36 A HA 0.585 4.911 4.320 0.011 0.000 0.209 36 A C 1.179 178.790 177.584 0.046 0.000 1.168 36 A CA 0.355 52.415 52.037 0.038 0.000 0.804 36 A CB -0.678 18.360 19.000 0.062 0.000 0.834 36 A HN 1.659 nan 8.150 nan 0.000 0.482 37 G N -2.225 106.599 108.800 0.039 0.000 2.764 37 G HA2 0.113 4.080 3.960 0.011 0.000 0.678 37 G HA3 0.113 4.080 3.960 0.011 0.000 0.678 37 G C 0.329 175.437 174.900 0.347 0.000 1.341 37 G CA -0.180 44.991 45.100 0.118 0.000 0.836 37 G HN 0.786 nan 8.290 nan 0.000 0.632 38 V N 1.553 121.870 119.914 0.671 0.000 2.427 38 V HA -0.140 3.986 4.120 0.011 0.000 0.248 38 V C 2.615 178.929 176.094 0.367 0.000 1.051 38 V CA 3.285 65.879 62.300 0.491 0.000 1.048 38 V CB -0.208 31.892 31.823 0.462 0.000 0.666 38 V HN 0.790 nan 8.190 nan 0.000 0.456 39 Q N -0.158 119.752 119.800 0.183 0.000 2.167 39 Q HA -0.179 4.167 4.340 0.011 0.000 0.202 39 Q C 2.075 178.163 176.000 0.146 0.000 0.970 39 Q CA 1.913 57.756 55.803 0.066 0.000 0.855 39 Q CB -0.212 28.459 28.738 -0.112 0.000 0.911 39 Q HN 0.687 nan 8.270 nan 0.000 0.438 40 E N 0.340 120.638 120.200 0.163 0.000 2.051 40 E HA -0.144 4.212 4.350 0.011 0.000 0.192 40 E C 1.872 178.581 176.600 0.182 0.000 0.991 40 E CA 1.248 57.731 56.400 0.139 0.000 0.799 40 E CB -0.359 29.414 29.700 0.123 0.000 0.748 40 E HN 0.397 nan 8.360 nan 0.000 0.449 41 A N 0.175 123.143 122.820 0.246 0.000 1.883 41 A HA -0.199 4.128 4.320 0.011 0.000 0.217 41 A C 1.871 179.631 177.584 0.294 0.000 1.186 41 A CA 1.572 53.758 52.037 0.248 0.000 0.624 41 A CB -1.130 18.021 19.000 0.251 0.000 0.822 41 A HN 0.387 nan 8.150 nan 0.000 0.444 42 W N -0.422 120.990 121.300 0.187 0.000 2.402 42 W HA 0.069 4.735 4.660 0.010 0.000 0.286 42 W C 2.599 179.066 176.519 -0.088 0.000 1.221 42 W CA 1.217 58.600 57.345 0.062 0.000 1.257 42 W CB -0.313 29.148 29.460 0.001 0.000 1.120 42 W HN 0.367 nan 8.180 nan 0.000 0.551 43 A N 0.352 123.268 122.820 0.159 0.000 2.216 43 A HA -0.044 4.282 4.320 0.011 0.000 0.214 43 A C 1.918 179.506 177.584 0.006 0.000 1.160 43 A CA 1.507 53.571 52.037 0.046 0.000 0.725 43 A CB -1.122 17.901 19.000 0.038 0.000 0.784 43 A HN 0.270 nan 8.150 nan 0.000 0.472 44 V N -2.804 117.131 119.914 0.033 0.000 2.970 44 V HA -0.037 4.089 4.120 0.011 0.000 0.260 44 V C 1.826 177.865 176.094 -0.092 0.000 1.100 44 V CA 1.496 63.825 62.300 0.049 0.000 1.122 44 V CB -0.740 31.187 31.823 0.173 0.000 0.721 44 V HN 0.434 nan 8.190 nan 0.000 0.483 45 L N -0.127 120.937 121.223 -0.265 0.000 2.376 45 L HA 0.037 4.383 4.340 0.011 0.000 0.219 45 L C 2.373 179.046 176.870 -0.329 0.000 1.133 45 L CA 1.157 55.689 54.840 -0.513 0.000 0.816 45 L CB -0.317 41.388 42.059 -0.591 0.000 0.933 45 L HN 0.405 nan 8.230 nan 0.000 0.449 46 Q N -0.477 119.215 119.800 -0.181 0.000 2.188 46 Q HA 0.134 4.480 4.340 0.011 0.000 0.212 46 Q C -0.123 175.829 176.000 -0.080 0.000 0.846 46 Q CA -0.178 55.551 55.803 -0.124 0.000 0.989 46 Q CB 0.562 29.244 28.738 -0.092 0.000 1.114 46 Q HN 0.451 nan 8.270 nan 0.000 0.488 47 E N 0.504 120.665 120.200 -0.064 0.000 2.392 47 E HA -0.009 4.347 4.350 0.011 0.000 0.256 47 E C 0.968 177.559 176.600 -0.016 0.000 1.145 47 E CA 0.294 56.684 56.400 -0.017 0.000 0.929 47 E CB 0.775 30.489 29.700 0.024 0.000 0.998 47 E HN 0.185 nan 8.360 nan 0.000 0.442 48 S N 1.336 117.035 115.700 -0.001 0.000 2.383 48 S HA -0.232 4.245 4.470 0.011 0.000 0.229 48 S C 0.935 175.538 174.600 0.005 0.000 1.030 48 S CA 1.609 59.808 58.200 -0.002 0.000 1.002 48 S CB -0.315 62.887 63.200 0.003 0.000 0.829 48 S HN 0.491 nan 8.310 nan 0.000 0.467 49 N N 0.784 119.498 118.700 0.023 0.000 2.295 49 N HA 0.297 5.044 4.740 0.011 0.000 0.221 49 N C -1.191 174.344 175.510 0.042 0.000 1.129 49 N CA -0.195 52.876 53.050 0.035 0.000 0.836 49 N CB 0.882 39.398 38.487 0.048 0.000 1.040 49 N HN 0.195 nan 8.380 nan 0.000 0.494 50 V N 2.280 122.195 119.914 0.002 0.000 2.383 50 V HA 0.310 4.437 4.120 0.011 0.000 0.275 50 V C -1.735 174.325 176.094 -0.058 0.000 1.036 50 V CA -1.732 60.541 62.300 -0.046 0.000 0.889 50 V CB 0.880 32.589 31.823 -0.190 0.000 0.985 50 V HN 0.079 nan 8.190 nan 0.000 0.459 51 P HA 0.197 nan 4.420 nan 0.000 0.271 51 P C 0.211 177.474 177.300 -0.063 0.000 1.233 51 P CA -0.318 62.772 63.100 -0.017 0.000 0.789 51 P CB 0.817 32.536 31.700 0.032 0.000 0.951 52 D N -0.711 119.651 120.400 -0.064 0.000 2.219 52 D HA -0.028 4.619 4.640 0.011 0.000 0.205 52 D C 0.353 176.595 176.300 -0.096 0.000 0.970 52 D CA 1.348 55.284 54.000 -0.106 0.000 0.851 52 D CB -0.123 40.593 40.800 -0.140 0.000 0.943 52 D HN 0.065 nan 8.370 nan 0.000 0.488 53 L N 0.669 121.871 121.223 -0.035 0.000 2.406 53 L HA 0.373 4.719 4.340 0.011 0.000 0.272 53 L C -0.812 176.152 176.870 0.157 0.000 0.980 53 L CA -1.100 53.766 54.840 0.044 0.000 0.831 53 L CB 1.810 43.872 42.059 0.006 0.000 1.253 53 L HN -0.144 nan 8.230 nan 0.000 0.406 54 V N 1.757 121.802 119.914 0.219 0.000 3.074 54 V HA 0.687 4.814 4.120 0.011 0.000 0.314 54 V C -1.296 175.031 176.094 0.388 0.000 1.117 54 V CA -0.793 61.662 62.300 0.258 0.000 1.014 54 V CB 2.125 34.008 31.823 0.100 0.000 1.057 54 V HN 0.923 nan 8.190 nan 0.000 0.438 55 W N 2.137 123.458 121.300 0.035 0.000 2.529 55 W HA 0.671 5.338 4.660 0.011 0.000 0.321 55 W C -0.966 175.440 176.519 -0.188 0.000 1.047 55 W CA -0.237 56.956 57.345 -0.254 0.000 1.216 55 W CB 2.010 31.127 29.460 -0.572 0.000 1.357 55 W HN 0.880 nan 8.180 nan 0.000 0.489 56 T N 5.126 119.171 114.554 -0.848 0.000 2.859 56 T HA 0.381 4.738 4.350 0.011 0.000 0.281 56 T C 0.943 175.173 174.700 -0.783 0.000 1.005 56 T CA -0.447 61.296 62.100 -0.594 0.000 1.025 56 T CB 1.222 69.810 68.868 -0.466 0.000 0.977 56 T HN 0.637 nan 8.240 nan 0.000 0.458 57 R N 1.893 122.238 120.500 -0.259 0.000 2.297 57 R HA 0.194 4.540 4.340 0.011 0.000 0.197 57 R C 0.723 176.945 176.300 -0.131 0.000 0.943 57 R CA -0.128 55.919 56.100 -0.088 0.000 1.038 57 R CB -0.256 30.078 30.300 0.056 0.000 0.957 57 R HN 0.561 nan 8.270 nan 0.000 0.484 58 C N 1.315 120.505 119.300 -0.184 0.000 2.639 58 C HA 0.082 4.549 4.460 0.011 0.000 0.360 58 C C 0.940 175.891 174.990 -0.066 0.000 1.351 58 C CA -0.458 58.491 59.018 -0.114 0.000 2.408 58 C CB -0.134 27.538 27.740 -0.113 0.000 2.517 58 C HN 0.648 nan 8.230 nan 0.000 0.696 59 N N 0.408 119.117 118.700 0.014 0.000 2.708 59 N HA -0.149 4.597 4.740 0.011 0.000 0.251 59 N C 0.779 176.336 175.510 0.078 0.000 1.017 59 N CA 0.896 53.996 53.050 0.084 0.000 0.742 59 N CB -1.109 37.495 38.487 0.196 0.000 0.943 59 N HN 1.351 nan 8.380 nan 0.000 0.539 60 G N -1.934 106.888 108.800 0.036 0.000 2.225 60 G HA2 0.052 4.019 3.960 0.011 0.000 0.254 60 G HA3 0.052 4.019 3.960 0.011 0.000 0.254 60 G C 0.539 175.460 174.900 0.036 0.000 0.988 60 G CA 0.304 45.432 45.100 0.046 0.000 0.625 60 G HN 1.601 nan 8.290 nan 0.000 0.527 61 G N -0.779 107.966 108.800 -0.092 0.000 3.209 61 G HA2 0.577 4.544 3.960 0.011 0.000 0.686 61 G HA3 0.577 4.544 3.960 0.011 0.000 0.686 61 G C -0.555 173.897 174.900 -0.747 0.000 1.065 61 G CA 0.597 45.469 45.100 -0.380 0.000 0.812 61 G HN 2.860 nan 8.290 nan 0.000 0.573 62 H N -1.726 116.378 119.070 -1.610 0.000 3.024 62 H HA 0.621 5.184 4.556 0.011 0.000 0.324 62 H C -0.634 173.977 175.328 -1.195 0.000 1.347 62 H CA -1.635 53.674 56.048 -1.233 0.000 1.182 62 H CB 0.064 29.569 29.762 -0.429 0.000 1.889 62 H HN 0.697 nan 8.280 nan 0.000 0.528 63 W N 1.193 122.376 121.300 -0.196 0.000 2.170 63 W HA 0.547 5.214 4.660 0.011 0.000 0.336 63 W C -0.236 176.337 176.519 0.091 0.000 1.283 63 W CA -0.412 56.973 57.345 0.067 0.000 1.224 63 W CB 0.642 30.236 29.460 0.225 0.000 1.132 63 W HN 0.426 nan 8.180 nan 0.000 0.571 64 I N 2.703 123.462 120.570 0.315 0.000 2.512 64 I HA 0.373 4.550 4.170 0.011 0.000 0.287 64 I C -0.199 175.970 176.117 0.086 0.000 1.069 64 I CA -1.175 60.221 61.300 0.159 0.000 1.056 64 I CB 1.501 39.525 38.000 0.040 0.000 1.229 64 I HN 0.457 nan 8.210 nan 0.000 0.429 65 A N 3.246 126.082 122.820 0.026 0.000 2.362 65 A HA 0.477 4.803 4.320 0.011 0.000 0.276 65 A C 0.920 178.453 177.584 -0.084 0.000 1.153 65 A CA -0.074 51.937 52.037 -0.043 0.000 0.813 65 A CB 0.148 19.094 19.000 -0.089 0.000 1.081 65 A HN 0.858 nan 8.150 nan 0.000 0.507 66 T N -0.085 114.398 114.554 -0.119 0.000 3.069 66 T HA 0.264 4.620 4.350 0.011 0.000 0.252 66 T C 0.571 175.193 174.700 -0.129 0.000 1.053 66 T CA -0.134 61.878 62.100 -0.146 0.000 0.964 66 T CB 0.033 68.777 68.868 -0.205 0.000 1.005 66 T HN 0.533 nan 8.240 nan 0.000 0.532 67 R N -0.114 120.309 120.500 -0.128 0.000 2.807 67 R HA 0.603 4.950 4.340 0.011 0.000 0.276 67 R C 1.391 177.621 176.300 -0.117 0.000 0.979 67 R CA -0.379 55.650 56.100 -0.118 0.000 0.928 67 R CB 1.123 31.347 30.300 -0.126 0.000 1.191 67 R HN 0.180 nan 8.270 nan 0.000 0.471 68 G N 0.601 109.341 108.800 -0.100 0.000 2.432 68 G HA2 -0.302 3.665 3.960 0.011 0.000 0.219 68 G HA3 -0.302 3.665 3.960 0.011 0.000 0.219 68 G C 1.102 175.933 174.900 -0.114 0.000 1.135 68 G CA 0.709 45.749 45.100 -0.100 0.000 0.767 68 G HN 0.498 nan 8.290 nan 0.000 0.550 69 Q N -0.039 119.697 119.800 -0.107 0.000 2.084 69 Q HA -0.010 4.336 4.340 0.011 0.000 0.202 69 Q C 2.315 178.244 176.000 -0.118 0.000 0.978 69 Q CA 1.230 56.976 55.803 -0.094 0.000 0.844 69 Q CB -0.393 28.299 28.738 -0.077 0.000 0.898 69 Q HN 0.396 nan 8.270 nan 0.000 0.426 70 L N -0.355 120.745 121.223 -0.205 0.000 2.072 70 L HA -0.049 4.297 4.340 0.011 0.000 0.205 70 L C 2.232 179.038 176.870 -0.107 0.000 1.079 70 L CA 1.122 55.828 54.840 -0.222 0.000 0.752 70 L CB -0.417 41.419 42.059 -0.371 0.000 0.906 70 L HN 0.267 nan 8.230 nan 0.000 0.436 71 I N -0.758 119.725 120.570 -0.145 0.000 2.179 71 I HA -0.316 3.861 4.170 0.011 0.000 0.242 71 I C 2.614 178.656 176.117 -0.124 0.000 1.088 71 I CA 1.356 62.557 61.300 -0.164 0.000 1.357 71 I CB -0.287 37.661 38.000 -0.086 0.000 1.051 71 I HN 0.174 nan 8.210 nan 0.000 0.409 72 R N 0.555 120.970 120.500 -0.143 0.000 2.075 72 R HA -0.143 4.203 4.340 0.011 0.000 0.232 72 R C 2.196 178.514 176.300 0.030 0.000 1.126 72 R CA 1.285 57.234 56.100 -0.251 0.000 0.963 72 R CB -0.341 29.654 30.300 -0.508 0.000 0.858 72 R HN 0.416 nan 8.270 nan 0.000 0.435 73 E N 0.576 120.809 120.200 0.055 0.000 2.077 73 E HA -0.187 4.170 4.350 0.011 0.000 0.193 73 E C 2.056 178.737 176.600 0.134 0.000 0.989 73 E CA 1.266 57.775 56.400 0.180 0.000 0.800 73 E CB -0.091 29.797 29.700 0.314 0.000 0.746 73 E HN 0.396 nan 8.360 nan 0.000 0.452 74 A N 0.325 123.072 122.820 -0.121 0.000 1.929 74 A HA -0.153 4.174 4.320 0.011 0.000 0.216 74 A C 1.718 179.135 177.584 -0.278 0.000 1.176 74 A CA 0.999 52.654 52.037 -0.635 0.000 0.628 74 A CB -0.596 17.593 19.000 -1.350 0.000 0.816 74 A HN 0.245 nan 8.150 nan 0.000 0.444 75 Y N 0.421 120.709 120.300 -0.019 0.000 2.421 75 Y HA -0.078 4.479 4.550 0.011 0.000 0.292 75 Y C 2.268 178.315 175.900 0.244 0.000 1.136 75 Y CA 1.316 59.495 58.100 0.132 0.000 1.255 75 Y CB -0.197 38.376 38.460 0.187 0.000 0.991 75 Y HN 0.477 nan 8.280 nan 0.000 0.552 76 E N -0.939 119.490 120.200 0.381 0.000 2.250 76 E HA -0.096 4.260 4.350 0.011 0.000 0.192 76 E C 0.278 177.024 176.600 0.244 0.000 0.986 76 E CA 0.478 57.071 56.400 0.321 0.000 0.849 76 E CB 0.158 30.025 29.700 0.279 0.000 0.797 76 E HN 0.121 nan 8.360 nan 0.000 0.482 77 D N 0.221 120.761 120.400 0.233 0.000 2.522 77 D HA -0.018 4.628 4.640 0.011 0.000 0.218 77 D C 0.333 176.728 176.300 0.157 0.000 1.149 77 D CA -0.424 53.659 54.000 0.138 0.000 0.981 77 D CB -0.063 40.910 40.800 0.289 0.000 1.041 77 D HN 0.165 nan 8.370 nan 0.000 0.518 78 Y N 1.252 121.654 120.300 0.170 0.000 2.561 78 Y HA 0.165 4.722 4.550 0.011 0.000 0.291 78 Y C 1.793 177.715 175.900 0.037 0.000 1.141 78 Y CA 0.167 58.354 58.100 0.145 0.000 1.303 78 Y CB -0.313 38.239 38.460 0.154 0.000 1.015 78 Y HN 0.072 nan 8.280 nan 0.000 0.547 79 R N -0.162 120.168 120.500 -0.284 0.000 2.090 79 R HA -0.063 4.283 4.340 0.011 0.000 0.228 79 R C 1.501 177.572 176.300 -0.382 0.000 1.110 79 R CA 1.891 57.817 56.100 -0.291 0.000 0.973 79 R CB -0.420 29.608 30.300 -0.452 0.000 0.869 79 R HN 0.537 nan 8.270 nan 0.000 0.440 80 H N -1.714 117.136 119.070 -0.367 0.000 2.465 80 H HA 0.093 4.656 4.556 0.011 0.000 0.289 80 H C -0.215 174.724 175.328 -0.647 0.000 1.022 80 H CA 0.452 56.108 56.048 -0.653 0.000 1.340 80 H CB 0.412 29.427 29.762 -1.246 0.000 1.437 80 H HN -0.020 nan 8.280 nan 0.000 0.539 81 F N 0.921 120.870 119.950 -0.003 0.000 2.359 81 F HA 0.288 4.822 4.527 0.010 0.000 0.370 81 F C 0.197 176.027 175.800 0.049 0.000 1.077 81 F CA -0.727 57.267 58.000 -0.011 0.000 1.136 81 F CB 1.193 40.139 39.000 -0.089 0.000 1.387 81 F HN -0.104 nan 8.300 nan 0.000 0.468 82 S N 0.855 116.657 115.700 0.169 0.000 2.610 82 S HA 0.259 4.736 4.470 0.011 0.000 0.273 82 S C 1.108 175.777 174.600 0.114 0.000 1.274 82 S CA -0.444 57.843 58.200 0.146 0.000 1.023 82 S CB 1.201 64.456 63.200 0.091 0.000 0.962 82 S HN 0.499 nan 8.310 nan 0.000 0.523 83 S N 2.281 118.037 115.700 0.094 0.000 2.593 83 S HA 0.057 4.533 4.470 0.011 0.000 0.217 83 S C 1.512 176.113 174.600 0.002 0.000 0.966 83 S CA 0.112 58.316 58.200 0.006 0.000 0.914 83 S CB -0.216 62.931 63.200 -0.090 0.000 0.776 83 S HN 0.861 nan 8.310 nan 0.000 0.523 84 E N 0.325 120.547 120.200 0.036 0.000 2.118 84 E HA -0.164 4.192 4.350 0.011 0.000 0.195 84 E C 0.501 177.099 176.600 -0.004 0.000 0.992 84 E CA 0.851 57.270 56.400 0.031 0.000 0.804 84 E CB 0.104 29.829 29.700 0.041 0.000 0.741 84 E HN 0.416 nan 8.360 nan 0.000 0.458 85 C N 1.440 120.728 119.300 -0.022 0.000 3.002 85 C HA 0.456 4.922 4.460 0.011 0.000 0.248 85 C C -2.085 172.858 174.990 -0.079 0.000 1.153 85 C CA -1.603 57.381 59.018 -0.058 0.000 1.502 85 C CB 0.951 28.682 27.740 -0.014 0.000 1.805 85 C HN 0.288 nan 8.230 nan 0.000 0.450 86 P HA 0.182 nan 4.420 nan 0.000 0.257 86 P C -0.091 177.249 177.300 0.067 0.000 1.241 86 P CA 0.400 63.424 63.100 -0.127 0.000 0.816 86 P CB 0.324 31.831 31.700 -0.323 0.000 1.150 87 F N 0.309 120.066 119.950 -0.322 0.000 2.522 87 F HA 0.380 4.913 4.527 0.010 0.000 0.324 87 F C 0.666 176.363 175.800 -0.172 0.000 1.077 87 F CA -2.302 55.551 58.000 -0.246 0.000 0.944 87 F CB 1.011 39.821 39.000 -0.316 0.000 1.175 87 F HN -0.324 nan 8.300 nan 0.000 0.468 88 I N 5.060 125.631 120.570 0.001 0.000 2.396 88 I HA 0.318 4.495 4.170 0.011 0.000 0.292 88 I C -1.925 174.280 176.117 0.148 0.000 0.999 88 I CA -3.196 58.088 61.300 -0.027 0.000 1.310 88 I CB 0.647 38.515 38.000 -0.220 0.000 1.404 88 I HN 0.297 nan 8.210 nan 0.000 0.496 89 P HA 0.238 nan 4.420 nan 0.000 0.277 89 P C 0.723 178.042 177.300 0.032 0.000 1.271 89 P CA -0.566 62.578 63.100 0.075 0.000 0.795 89 P CB 1.103 32.842 31.700 0.065 0.000 1.101 90 R N 0.817 121.334 120.500 0.029 0.000 2.103 90 R HA -0.184 4.162 4.340 0.011 0.000 0.242 90 R C 2.025 178.326 176.300 0.001 0.000 1.142 90 R CA 2.048 58.159 56.100 0.019 0.000 0.960 90 R CB -0.295 30.029 30.300 0.040 0.000 0.858 90 R HN 0.532 nan 8.270 nan 0.000 0.439 91 E N 0.156 120.361 120.200 0.009 0.000 2.204 91 E HA -0.142 4.214 4.350 0.011 0.000 0.194 91 E C 1.695 178.276 176.600 -0.032 0.000 0.989 91 E CA 1.175 57.577 56.400 0.003 0.000 0.824 91 E CB -0.272 29.441 29.700 0.022 0.000 0.756 91 E HN 0.450 nan 8.360 nan 0.000 0.477 92 A N 2.076 124.860 122.820 -0.059 0.000 1.873 92 A HA 0.004 4.330 4.320 0.011 0.000 0.215 92 A C 2.593 179.898 177.584 -0.465 0.000 1.186 92 A CA 1.811 53.694 52.037 -0.257 0.000 0.616 92 A CB -1.363 17.566 19.000 -0.118 0.000 0.823 92 A HN 0.407 nan 8.150 nan 0.000 0.442 93 G N -0.400 108.261 108.800 -0.231 0.000 2.469 93 G HA2 -0.257 3.710 3.960 0.011 0.000 0.219 93 G HA3 -0.257 3.710 3.960 0.011 0.000 0.219 93 G C 1.448 176.252 174.900 -0.159 0.000 1.150 93 G CA 1.146 46.125 45.100 -0.201 0.000 0.763 93 G HN 0.670 nan 8.290 nan 0.000 0.561 94 E N 0.311 120.451 120.200 -0.100 0.000 2.072 94 E HA 0.087 4.443 4.350 0.011 0.000 0.190 94 E C 2.876 179.450 176.600 -0.043 0.000 0.982 94 E CA 0.626 56.998 56.400 -0.048 0.000 0.803 94 E CB -0.126 29.565 29.700 -0.016 0.000 0.755 94 E HN 0.412 nan 8.360 nan 0.000 0.453 95 A N 0.847 123.634 122.820 -0.055 0.000 2.066 95 A HA -0.127 4.199 4.320 0.011 0.000 0.218 95 A C 0.777 178.363 177.584 0.003 0.000 1.157 95 A CA 0.270 52.320 52.037 0.021 0.000 0.670 95 A CB -0.447 18.655 19.000 0.169 0.000 0.804 95 A HN 0.314 nan 8.150 nan 0.000 0.453 96 Y N 2.517 122.596 120.300 -0.369 0.000 2.650 96 Y HA 0.214 4.772 4.550 0.012 0.000 0.342 96 Y C 0.240 175.962 175.900 -0.295 0.000 1.110 96 Y CA -0.407 57.406 58.100 -0.479 0.000 1.438 96 Y CB 0.395 38.327 38.460 -0.881 0.000 1.181 96 Y HN 0.435 nan 8.280 nan 0.000 0.526 97 D N 4.051 124.216 120.400 -0.392 0.000 2.582 97 D HA 0.028 4.675 4.640 0.011 0.000 0.246 97 D C -0.506 175.736 176.300 -0.097 0.000 1.334 97 D CA -0.361 53.560 54.000 -0.132 0.000 0.805 97 D CB -0.844 39.940 40.800 -0.027 0.000 1.087 97 D HN 0.159 nan 8.370 nan 0.000 0.499 98 F N 1.231 120.979 119.950 -0.336 0.000 2.589 98 F HA 0.238 4.770 4.527 0.008 0.000 0.352 98 F C 1.218 176.988 175.800 -0.051 0.000 1.168 98 F CA -0.471 57.411 58.000 -0.196 0.000 1.353 98 F CB 0.352 39.151 39.000 -0.334 0.000 1.116 98 F HN -0.116 nan 8.300 nan 0.000 0.608 99 I N 4.655 125.315 120.570 0.151 0.000 2.433 99 I HA 0.233 4.409 4.170 0.011 0.000 0.292 99 I C -1.658 174.507 176.117 0.081 0.000 1.001 99 I CA -1.713 59.601 61.300 0.024 0.000 1.119 99 I CB 2.567 40.446 38.000 -0.201 0.000 1.289 99 I HN 0.371 nan 8.210 nan 0.000 0.438 100 P HA 0.085 nan 4.420 nan 0.000 0.261 100 P C 0.899 178.353 177.300 0.258 0.000 1.268 100 P CA 0.263 63.450 63.100 0.145 0.000 0.833 100 P CB 0.226 32.017 31.700 0.152 0.000 1.231 101 T N 0.001 114.746 114.554 0.319 0.000 2.962 101 T HA -0.095 4.261 4.350 0.011 0.000 0.270 101 T C 1.829 176.706 174.700 0.296 0.000 1.088 101 T CA 1.892 64.217 62.100 0.375 0.000 1.127 101 T CB -0.540 68.574 68.868 0.411 0.000 0.883 101 T HN 0.304 nan 8.240 nan 0.000 0.493 102 S N -0.028 115.863 115.700 0.318 0.000 2.593 102 S HA 0.268 4.745 4.470 0.011 0.000 0.217 102 S C 0.560 175.249 174.600 0.148 0.000 0.966 102 S CA -0.277 58.056 58.200 0.222 0.000 0.914 102 S CB -0.499 62.848 63.200 0.245 0.000 0.776 102 S HN 0.351 nan 8.310 nan 0.000 0.523 103 M N 2.184 121.896 119.600 0.187 0.000 2.478 103 M HA 0.459 4.946 4.480 0.011 0.000 0.327 103 M C -0.747 175.680 176.300 0.211 0.000 1.187 103 M CA -0.612 54.782 55.300 0.156 0.000 1.022 103 M CB 1.261 33.931 32.600 0.117 0.000 1.629 103 M HN 0.064 nan 8.290 nan 0.000 0.461 104 D N 1.880 122.361 120.400 0.135 0.000 2.332 104 D HA 0.441 5.087 4.640 0.011 0.000 0.252 104 D C -2.458 173.796 176.300 -0.077 0.000 1.050 104 D CA -1.250 52.801 54.000 0.086 0.000 0.970 104 D CB 0.874 41.743 40.800 0.116 0.000 1.141 104 D HN 0.181 nan 8.370 nan 0.000 0.485 105 P HA 0.064 nan 4.420 nan 0.000 0.269 105 P C -1.823 175.365 177.300 -0.187 0.000 1.215 105 P CA -0.788 62.101 63.100 -0.352 0.000 0.780 105 P CB 0.143 31.422 31.700 -0.701 0.000 0.898 106 P HA -0.057 nan 4.420 nan 0.000 0.227 106 P C 0.916 178.202 177.300 -0.025 0.000 1.161 106 P CA 1.155 64.225 63.100 -0.051 0.000 0.788 106 P CB 0.131 31.831 31.700 0.001 0.000 0.822 107 E N 0.438 120.648 120.200 0.017 0.000 2.118 107 E HA -0.216 4.141 4.350 0.011 0.000 0.195 107 E C 2.244 178.925 176.600 0.135 0.000 0.992 107 E CA 1.052 57.500 56.400 0.079 0.000 0.804 107 E CB -0.773 28.986 29.700 0.099 0.000 0.741 107 E HN 0.348 nan 8.360 nan 0.000 0.458 108 Q N 0.758 120.601 119.800 0.073 0.000 2.181 108 Q HA -0.214 4.132 4.340 0.011 0.000 0.205 108 Q C 1.902 177.959 176.000 0.095 0.000 0.980 108 Q CA 1.238 57.099 55.803 0.097 0.000 0.862 108 Q CB 0.062 28.766 28.738 -0.056 0.000 0.905 108 Q HN 0.257 nan 8.270 nan 0.000 0.429 109 R N 0.328 120.829 120.500 0.001 0.000 2.081 109 R HA -0.197 4.149 4.340 0.011 0.000 0.235 109 R C 2.522 178.794 176.300 -0.047 0.000 1.131 109 R CA 1.823 57.900 56.100 -0.040 0.000 0.960 109 R CB -0.433 29.826 30.300 -0.068 0.000 0.856 109 R HN 0.560 nan 8.270 nan 0.000 0.436 110 Q N -0.042 119.696 119.800 -0.104 0.000 2.170 110 Q HA -0.142 4.205 4.340 0.011 0.000 0.203 110 Q C 1.534 177.358 176.000 -0.293 0.000 0.976 110 Q CA 1.542 57.199 55.803 -0.244 0.000 0.858 110 Q CB -0.327 28.190 28.738 -0.369 0.000 0.907 110 Q HN 0.248 nan 8.270 nan 0.000 0.433 111 F N 1.084 121.025 119.950 -0.016 0.000 2.187 111 F HA 0.090 4.625 4.527 0.012 0.000 0.295 111 F C 2.681 178.477 175.800 -0.007 0.000 1.091 111 F CA 1.074 59.072 58.000 -0.004 0.000 1.308 111 F CB -0.263 38.744 39.000 0.011 0.000 1.030 111 F HN 0.028 nan 8.300 nan 0.000 0.487 112 R N 0.803 121.388 120.500 0.143 0.000 2.096 112 R HA -0.127 4.220 4.340 0.011 0.000 0.235 112 R C 2.273 178.590 176.300 0.027 0.000 1.127 112 R CA 1.250 57.387 56.100 0.061 0.000 0.968 112 R CB -0.435 29.862 30.300 -0.005 0.000 0.861 112 R HN 0.236 nan 8.270 nan 0.000 0.440 113 A N 1.250 124.069 122.820 -0.002 0.000 1.877 113 A HA -0.178 4.149 4.320 0.011 0.000 0.216 113 A C 2.046 179.626 177.584 -0.005 0.000 1.186 113 A CA 1.363 53.389 52.037 -0.018 0.000 0.620 113 A CB -0.671 18.303 19.000 -0.042 0.000 0.822 113 A HN 0.396 nan 8.150 nan 0.000 0.443 114 L N -0.255 120.969 121.223 0.002 0.000 2.046 114 L HA -0.076 4.271 4.340 0.011 0.000 0.208 114 L C 2.668 179.559 176.870 0.034 0.000 1.077 114 L CA 2.222 57.071 54.840 0.015 0.000 0.747 114 L CB -0.770 41.306 42.059 0.027 0.000 0.896 114 L HN 0.352 nan 8.230 nan 0.000 0.432 115 A N -0.489 122.365 122.820 0.056 0.000 1.902 115 A HA -0.261 4.065 4.320 0.011 0.000 0.217 115 A C 2.201 179.809 177.584 0.040 0.000 1.181 115 A CA 1.750 53.821 52.037 0.056 0.000 0.623 115 A CB -0.990 18.052 19.000 0.071 0.000 0.818 115 A HN 0.594 nan 8.150 nan 0.000 0.443 116 N N 0.039 118.758 118.700 0.031 0.000 2.149 116 N HA -0.195 4.551 4.740 0.011 0.000 0.188 116 N C 1.842 177.363 175.510 0.018 0.000 1.019 116 N CA 1.982 55.047 53.050 0.025 0.000 0.857 116 N CB -0.372 38.124 38.487 0.015 0.000 0.997 116 N HN 0.673 nan 8.380 nan 0.000 0.426 117 Q N -0.540 119.266 119.800 0.009 0.000 2.119 117 Q HA -0.077 4.270 4.340 0.011 0.000 0.201 117 Q C 2.017 178.019 176.000 0.003 0.000 0.972 117 Q CA 1.672 57.475 55.803 0.000 0.000 0.847 117 Q CB -0.057 28.678 28.738 -0.005 0.000 0.903 117 Q HN 0.481 nan 8.270 nan 0.000 0.433 118 V N -1.720 118.201 119.914 0.011 0.000 3.129 118 V HA 0.012 4.139 4.120 0.011 0.000 0.259 118 V C 1.581 177.683 176.094 0.014 0.000 1.116 118 V CA 0.965 63.269 62.300 0.007 0.000 1.127 118 V CB 0.267 32.095 31.823 0.008 0.000 0.742 118 V HN 0.271 nan 8.190 nan 0.000 0.474 119 V N -2.071 117.862 119.914 0.031 0.000 3.330 119 V HA 0.712 4.839 4.120 0.011 0.000 0.309 119 V C 1.042 177.165 176.094 0.049 0.000 1.481 119 V CA 0.199 62.525 62.300 0.044 0.000 1.068 119 V CB -0.622 31.245 31.823 0.072 0.000 0.935 119 V HN 0.470 nan 8.190 nan 0.000 0.453 120 G N -0.360 108.464 108.800 0.041 0.000 2.588 120 G HA2 0.343 4.310 3.960 0.011 0.000 0.278 120 G HA3 0.343 4.310 3.960 0.011 0.000 0.278 120 G C 0.505 175.415 174.900 0.016 0.000 1.307 120 G CA 0.096 45.229 45.100 0.054 0.000 1.016 120 G HN 0.170 nan 8.290 nan 0.000 0.503 121 M N 0.886 120.443 119.600 -0.072 0.000 2.088 121 M HA -0.063 4.423 4.480 0.011 0.000 0.256 121 M C -0.156 176.100 176.300 -0.073 0.000 1.071 121 M CA 2.055 57.269 55.300 -0.143 0.000 1.097 121 M CB -0.982 31.429 32.600 -0.314 0.000 1.315 121 M HN 0.335 nan 8.290 nan 0.000 0.406 122 P HA -0.115 nan 4.420 nan 0.000 0.218 122 P C 1.716 179.000 177.300 -0.027 0.000 1.148 122 P CA 1.305 64.380 63.100 -0.042 0.000 0.822 122 P CB -0.234 31.443 31.700 -0.038 0.000 0.784 123 V N -0.753 119.149 119.914 -0.019 0.000 2.591 123 V HA -0.131 3.996 4.120 0.011 0.000 0.249 123 V C 2.514 178.603 176.094 -0.008 0.000 1.053 123 V CA 1.286 63.578 62.300 -0.014 0.000 1.068 123 V CB -0.917 30.898 31.823 -0.012 0.000 0.689 123 V HN -0.042 nan 8.190 nan 0.000 0.462 124 V N 0.037 119.951 119.914 -0.001 0.000 2.358 124 V HA -0.224 3.902 4.120 0.011 0.000 0.246 124 V C 2.296 178.394 176.094 0.006 0.000 1.047 124 V CA 1.970 64.276 62.300 0.011 0.000 1.035 124 V CB -0.664 31.178 31.823 0.031 0.000 0.658 124 V HN 0.518 nan 8.190 nan 0.000 0.452 125 D N 0.215 120.611 120.400 -0.007 0.000 2.116 125 D HA -0.210 4.436 4.640 0.011 0.000 0.193 125 D C 2.194 178.493 176.300 -0.002 0.000 0.998 125 D CA 1.528 55.525 54.000 -0.006 0.000 0.836 125 D CB -0.278 40.511 40.800 -0.017 0.000 0.951 125 D HN 0.391 nan 8.370 nan 0.000 0.449 126 K N 0.691 121.087 120.400 -0.007 0.000 2.097 126 K HA -0.103 4.224 4.320 0.011 0.000 0.206 126 K C 2.110 178.707 176.600 -0.005 0.000 1.049 126 K CA 0.703 56.985 56.287 -0.008 0.000 0.933 126 K CB -0.179 32.312 32.500 -0.015 0.000 0.717 126 K HN 0.195 nan 8.250 nan 0.000 0.442 127 L N 0.898 122.119 121.223 -0.004 0.000 2.395 127 L HA -0.042 4.305 4.340 0.011 0.000 0.218 127 L C 2.393 179.273 176.870 0.016 0.000 1.130 127 L CA 0.489 55.328 54.840 -0.002 0.000 0.826 127 L CB -0.396 41.656 42.059 -0.012 0.000 0.941 127 L HN 0.372 nan 8.230 nan 0.000 0.451 128 E N 1.237 121.451 120.200 0.024 0.000 2.132 128 E HA -0.348 4.009 4.350 0.011 0.000 0.218 128 E C 1.631 178.260 176.600 0.049 0.000 1.058 128 E CA 2.370 58.794 56.400 0.040 0.000 0.882 128 E CB 0.003 29.721 29.700 0.031 0.000 0.774 128 E HN 0.484 nan 8.360 nan 0.000 0.467 129 N N 0.011 118.732 118.700 0.036 0.000 2.244 129 N HA -0.089 4.658 4.740 0.011 0.000 0.183 129 N C 1.817 177.356 175.510 0.048 0.000 1.016 129 N CA 1.078 54.152 53.050 0.040 0.000 0.866 129 N CB -0.269 38.234 38.487 0.027 0.000 0.980 129 N HN 0.247 nan 8.380 nan 0.000 0.430 130 R N 0.216 120.740 120.500 0.040 0.000 2.148 130 R HA 0.159 4.505 4.340 0.011 0.000 0.223 130 R C 2.063 178.409 176.300 0.076 0.000 1.088 130 R CA 0.523 56.648 56.100 0.043 0.000 0.985 130 R CB -0.089 30.220 30.300 0.015 0.000 0.880 130 R HN 0.226 nan 8.270 nan 0.000 0.451 131 I N 0.425 121.049 120.570 0.090 0.000 2.202 131 I HA -0.259 3.917 4.170 0.011 0.000 0.242 131 I C 2.552 178.839 176.117 0.283 0.000 1.091 131 I CA 1.054 62.457 61.300 0.172 0.000 1.368 131 I CB -0.147 37.934 38.000 0.134 0.000 1.058 131 I HN 0.111 nan 8.210 nan 0.000 0.410 132 Q N 1.369 121.278 119.800 0.180 0.000 2.045 132 Q HA -0.302 4.044 4.340 0.011 0.000 0.206 132 Q C 2.040 178.112 176.000 0.119 0.000 0.991 132 Q CA 2.247 58.134 55.803 0.140 0.000 0.851 132 Q CB -0.272 28.521 28.738 0.091 0.000 0.911 132 Q HN 0.497 nan 8.270 nan 0.000 0.418 133 E N -0.754 119.507 120.200 0.102 0.000 2.106 133 E HA -0.165 4.192 4.350 0.011 0.000 0.192 133 E C 1.975 178.635 176.600 0.100 0.000 0.984 133 E CA 0.823 57.271 56.400 0.080 0.000 0.806 133 E CB -0.183 29.553 29.700 0.059 0.000 0.750 133 E HN 0.491 nan 8.360 nan 0.000 0.458 134 L N 0.250 121.564 121.223 0.152 0.000 2.072 134 L HA -0.091 4.255 4.340 0.011 0.000 0.205 134 L C 2.546 179.530 176.870 0.191 0.000 1.079 134 L CA 1.144 56.092 54.840 0.181 0.000 0.752 134 L CB -0.418 41.780 42.059 0.231 0.000 0.906 134 L HN 0.248 nan 8.230 nan 0.000 0.436 135 A N -0.778 122.163 122.820 0.202 0.000 1.883 135 A HA -0.263 4.064 4.320 0.011 0.000 0.217 135 A C 2.352 179.979 177.584 0.072 0.000 1.186 135 A CA 1.938 53.977 52.037 0.004 0.000 0.624 135 A CB -1.241 17.679 19.000 -0.133 0.000 0.822 135 A HN 0.599 nan 8.150 nan 0.000 0.444 136 C N -1.037 118.296 119.300 0.055 0.000 2.429 136 C HA -0.053 4.414 4.460 0.011 0.000 0.277 136 C C 3.388 178.389 174.990 0.017 0.000 1.262 136 C CA 1.416 60.446 59.018 0.019 0.000 1.733 136 C CB -1.101 26.650 27.740 0.019 0.000 2.010 136 C HN 0.727 nan 8.230 nan 0.000 0.483 137 S N 0.190 115.916 115.700 0.042 0.000 2.387 137 S HA -0.071 4.406 4.470 0.011 0.000 0.226 137 S C 1.825 176.453 174.600 0.046 0.000 1.026 137 S CA 0.988 59.209 58.200 0.036 0.000 0.972 137 S CB -0.263 62.962 63.200 0.040 0.000 0.814 137 S HN 0.374 nan 8.310 nan 0.000 0.477 138 L N 1.664 122.936 121.223 0.081 0.000 2.042 138 L HA 0.054 4.401 4.340 0.011 0.000 0.210 138 L C 2.316 179.241 176.870 0.091 0.000 1.076 138 L CA 1.588 56.496 54.840 0.113 0.000 0.749 138 L CB -1.311 40.860 42.059 0.185 0.000 0.893 138 L HN 0.429 nan 8.230 nan 0.000 0.432 139 I N -0.745 119.846 120.570 0.035 0.000 2.315 139 I HA -0.251 3.925 4.170 0.011 0.000 0.248 139 I C 2.472 178.468 176.117 -0.202 0.000 1.117 139 I CA 0.826 62.017 61.300 -0.182 0.000 1.404 139 I CB -0.126 37.708 38.000 -0.277 0.000 1.071 139 I HN 0.232 nan 8.210 nan 0.000 0.419 140 E N 1.188 121.324 120.200 -0.106 0.000 2.051 140 E HA -0.192 4.165 4.350 0.011 0.000 0.192 140 E C 2.167 178.748 176.600 -0.033 0.000 0.991 140 E CA 1.948 58.302 56.400 -0.076 0.000 0.799 140 E CB -0.180 29.495 29.700 -0.041 0.000 0.748 140 E HN 0.244 nan 8.360 nan 0.000 0.449 141 S N -0.125 115.574 115.700 -0.001 0.000 2.383 141 S HA -0.099 4.378 4.470 0.011 0.000 0.229 141 S C 1.835 176.464 174.600 0.048 0.000 1.030 141 S CA 1.263 59.479 58.200 0.025 0.000 1.002 141 S CB -0.279 62.944 63.200 0.039 0.000 0.829 141 S HN 0.283 nan 8.310 nan 0.000 0.467 142 L N 0.706 121.962 121.223 0.054 0.000 2.131 142 L HA 0.022 4.369 4.340 0.011 0.000 0.206 142 L C 2.586 179.591 176.870 0.225 0.000 1.087 142 L CA 0.740 55.670 54.840 0.150 0.000 0.767 142 L CB -0.485 41.680 42.059 0.176 0.000 0.917 142 L HN 0.219 nan 8.230 nan 0.000 0.441 143 R N 0.887 121.422 120.500 0.058 0.000 2.168 143 R HA -0.214 4.132 4.340 0.011 0.000 0.242 143 R C -0.472 176.010 176.300 0.304 0.000 1.123 143 R CA 2.611 58.766 56.100 0.091 0.000 0.928 143 R CB -1.439 28.811 30.300 -0.084 0.000 0.873 143 R HN 0.239 nan 8.270 nan 0.000 0.434 144 P HA -0.144 nan 4.420 nan 0.000 0.221 144 P C 0.500 177.828 177.300 0.047 0.000 1.145 144 P CA 1.480 64.639 63.100 0.099 0.000 0.795 144 P CB -0.119 31.610 31.700 0.047 0.000 0.775 145 Q N -0.833 118.990 119.800 0.038 0.000 2.230 145 Q HA 0.079 4.426 4.340 0.011 0.000 0.202 145 Q C 1.660 177.485 176.000 -0.291 0.000 0.963 145 Q CA 0.929 56.683 55.803 -0.082 0.000 0.866 145 Q CB -0.532 28.183 28.738 -0.039 0.000 0.931 145 Q HN 0.263 nan 8.270 nan 0.000 0.452 146 G N 1.313 109.774 108.800 -0.565 0.000 2.148 146 G HA2 -0.313 3.654 3.960 0.011 0.000 0.254 146 G HA3 -0.313 3.654 3.960 0.011 0.000 0.254 146 G C -0.089 173.890 174.900 -1.536 0.000 0.981 146 G CA 0.685 45.072 45.100 -1.187 0.000 0.670 146 G HN 0.461 nan 8.290 nan 0.000 0.528 147 Q N -1.839 117.122 119.800 -1.399 0.000 2.721 147 Q HA 0.578 4.925 4.340 0.011 0.000 0.282 147 Q C -0.467 175.403 176.000 -0.218 0.000 0.932 147 Q CA -0.707 54.606 55.803 -0.817 0.000 0.816 147 Q CB 1.368 29.890 28.738 -0.359 0.000 1.506 147 Q HN 1.534 nan 8.270 nan 0.000 0.399 148 C N -0.372 118.980 119.300 0.087 0.000 3.292 148 C HA 0.629 5.096 4.460 0.011 0.000 0.338 148 C C -1.576 173.554 174.990 0.233 0.000 1.323 148 C CA -0.838 58.331 59.018 0.251 0.000 1.232 148 C CB 1.478 29.505 27.740 0.478 0.000 1.517 148 C HN 0.875 nan 8.230 nan 0.000 0.470 149 N N 1.332 120.148 118.700 0.192 0.000 2.678 149 N HA 0.244 4.990 4.740 0.011 0.000 0.231 149 N C 0.190 175.819 175.510 0.198 0.000 1.038 149 N CA -0.306 52.840 53.050 0.160 0.000 0.932 149 N CB 0.742 39.288 38.487 0.098 0.000 1.176 149 N HN 0.781 nan 8.380 nan 0.000 0.511 150 F N 2.526 122.536 119.950 0.099 0.000 2.161 150 F HA -0.258 4.276 4.527 0.012 0.000 0.300 150 F C 2.502 178.347 175.800 0.075 0.000 1.089 150 F CA 1.756 59.806 58.000 0.082 0.000 1.282 150 F CB -0.035 38.944 39.000 -0.036 0.000 1.010 150 F HN 0.389 nan 8.300 nan 0.000 0.485 151 T N -1.879 112.722 114.554 0.079 0.000 2.674 151 T HA -0.234 4.122 4.350 0.011 0.000 0.265 151 T C 1.703 176.360 174.700 -0.071 0.000 1.039 151 T CA 1.723 63.811 62.100 -0.021 0.000 1.150 151 T CB -0.795 68.084 68.868 0.019 0.000 0.864 151 T HN 0.518 nan 8.240 nan 0.000 0.427 152 E N 1.232 121.422 120.200 -0.016 0.000 2.107 152 E HA -0.074 4.283 4.350 0.011 0.000 0.191 152 E C 1.803 178.391 176.600 -0.019 0.000 0.982 152 E CA 1.163 57.556 56.400 -0.012 0.000 0.809 152 E CB -0.126 29.585 29.700 0.019 0.000 0.756 152 E HN 0.569 nan 8.360 nan 0.000 0.459 153 D N -1.077 119.325 120.400 0.002 0.000 2.348 153 D HA -0.025 4.622 4.640 0.011 0.000 0.211 153 D C 0.785 177.115 176.300 0.050 0.000 0.998 153 D CA 0.727 54.757 54.000 0.050 0.000 0.873 153 D CB 0.302 41.182 40.800 0.134 0.000 0.925 153 D HN 0.221 nan 8.370 nan 0.000 0.524 154 Y N -0.236 119.884 120.300 -0.299 0.000 3.032 154 Y HA 0.318 4.875 4.550 0.012 0.000 0.232 154 Y C 1.962 177.624 175.900 -0.396 0.000 1.099 154 Y CA 0.548 58.431 58.100 -0.362 0.000 1.328 154 Y CB -0.209 37.942 38.460 -0.515 0.000 1.432 154 Y HN -0.149 nan 8.280 nan 0.000 0.433 155 A N 0.998 123.491 122.820 -0.545 0.000 1.917 155 A HA -0.205 4.122 4.320 0.011 0.000 0.219 155 A C 1.810 179.328 177.584 -0.109 0.000 1.182 155 A CA 2.418 54.321 52.037 -0.223 0.000 0.633 155 A CB -0.597 18.291 19.000 -0.186 0.000 0.819 155 A HN 0.693 nan 8.150 nan 0.000 0.448 156 E N -0.786 119.338 120.200 -0.126 0.000 2.021 156 E HA -0.082 4.274 4.350 0.011 0.000 0.189 156 E C -0.493 176.058 176.600 -0.081 0.000 0.980 156 E CA 0.785 57.140 56.400 -0.075 0.000 0.803 156 E CB -0.693 28.976 29.700 -0.052 0.000 0.766 156 E HN 0.509 nan 8.360 nan 0.000 0.449 157 P HA -0.210 nan 4.420 nan 0.000 0.216 157 P C 1.421 178.667 177.300 -0.091 0.000 1.150 157 P CA 1.215 64.270 63.100 -0.076 0.000 0.837 157 P CB -0.073 31.593 31.700 -0.058 0.000 0.786 158 F N 3.246 122.979 119.950 -0.362 0.000 2.031 158 F HA -0.062 4.472 4.527 0.011 0.000 0.295 158 F C -0.794 174.903 175.800 -0.172 0.000 1.133 158 F CA 1.893 59.663 58.000 -0.385 0.000 1.188 158 F CB -2.025 36.454 39.000 -0.868 0.000 0.974 158 F HN -0.034 nan 8.300 nan 0.000 0.473 159 P HA -0.097 nan 4.420 nan 0.000 0.217 159 P C 2.162 179.354 177.300 -0.180 0.000 1.151 159 P CA 1.826 64.697 63.100 -0.383 0.000 0.828 159 P CB -0.210 31.401 31.700 -0.147 0.000 0.788 160 I N -0.108 120.398 120.570 -0.106 0.000 2.142 160 I HA -0.217 3.960 4.170 0.011 0.000 0.240 160 I C 2.717 178.837 176.117 0.005 0.000 1.078 160 I CA 1.530 62.820 61.300 -0.018 0.000 1.343 160 I CB -0.595 37.395 38.000 -0.017 0.000 1.046 160 I HN -0.147 nan 8.210 nan 0.000 0.405 161 R N 0.503 120.974 120.500 -0.049 0.000 2.120 161 R HA -0.121 4.225 4.340 0.011 0.000 0.234 161 R C 2.288 178.553 176.300 -0.058 0.000 1.123 161 R CA 1.114 57.191 56.100 -0.037 0.000 0.975 161 R CB -0.208 30.069 30.300 -0.038 0.000 0.866 161 R HN 0.313 nan 8.270 nan 0.000 0.446 162 I N 0.180 120.677 120.570 -0.121 0.000 2.142 162 I HA -0.284 3.893 4.170 0.011 0.000 0.240 162 I C 2.229 178.310 176.117 -0.059 0.000 1.078 162 I CA 1.407 62.632 61.300 -0.126 0.000 1.343 162 I CB -0.953 36.906 38.000 -0.235 0.000 1.046 162 I HN 0.077 nan 8.210 nan 0.000 0.405 163 F N 1.629 121.506 119.950 -0.122 0.000 2.126 163 F HA -0.254 4.278 4.527 0.009 0.000 0.299 163 F C 2.604 178.374 175.800 -0.051 0.000 1.096 163 F CA 1.628 59.580 58.000 -0.079 0.000 1.255 163 F CB -0.151 38.804 39.000 -0.074 0.000 0.997 163 F HN -0.062 nan 8.300 nan 0.000 0.479 164 M N -0.297 119.291 119.600 -0.020 0.000 2.213 164 M HA -0.149 4.337 4.480 0.011 0.000 0.263 164 M C 2.268 178.485 176.300 -0.139 0.000 1.062 164 M CA 1.258 56.516 55.300 -0.069 0.000 1.105 164 M CB -1.577 31.044 32.600 0.035 0.000 1.385 164 M HN 0.393 nan 8.290 nan 0.000 0.417 165 L N 0.561 121.709 121.223 -0.124 0.000 2.056 165 L HA -0.117 4.230 4.340 0.011 0.000 0.207 165 L C 2.213 178.988 176.870 -0.160 0.000 1.078 165 L CA 1.392 56.167 54.840 -0.110 0.000 0.749 165 L CB -0.952 41.060 42.059 -0.079 0.000 0.901 165 L HN 0.209 nan 8.230 nan 0.000 0.433 166 L N 0.494 121.574 121.223 -0.239 0.000 2.012 166 L HA -0.089 4.258 4.340 0.011 0.000 0.210 166 L C 2.353 179.038 176.870 -0.308 0.000 1.073 166 L CA 2.242 56.918 54.840 -0.273 0.000 0.748 166 L CB -1.115 40.729 42.059 -0.357 0.000 0.891 166 L HN 0.296 nan 8.230 nan 0.000 0.431 167 A N -1.016 121.533 122.820 -0.452 0.000 2.208 167 A HA 0.334 4.661 4.320 0.011 0.000 0.209 167 A C 1.637 179.122 177.584 -0.165 0.000 1.161 167 A CA 0.622 52.449 52.037 -0.349 0.000 0.782 167 A CB -1.078 17.643 19.000 -0.466 0.000 0.816 167 A HN 0.956 nan 8.150 nan 0.000 0.477 168 G N -0.712 108.004 108.800 -0.139 0.000 2.295 168 G HA2 -0.213 3.754 3.960 0.011 0.000 0.287 168 G HA3 -0.213 3.754 3.960 0.011 0.000 0.287 168 G C -0.125 174.753 174.900 -0.036 0.000 1.055 168 G CA 0.610 45.666 45.100 -0.074 0.000 0.922 168 G HN 0.490 nan 8.290 nan 0.000 0.503 169 L N 0.097 121.309 121.223 -0.019 0.000 2.330 169 L HA 0.587 4.933 4.340 0.011 0.000 0.271 169 L C -1.748 175.152 176.870 0.050 0.000 1.013 169 L CA -2.606 52.263 54.840 0.047 0.000 0.816 169 L CB 1.875 44.011 42.059 0.130 0.000 1.287 169 L HN -0.087 nan 8.230 nan 0.000 0.435 170 P HA 0.103 nan 4.420 nan 0.000 0.271 170 P C -0.208 177.129 177.300 0.061 0.000 1.216 170 P CA -0.191 62.943 63.100 0.055 0.000 0.776 170 P CB 0.781 32.516 31.700 0.058 0.000 0.881 171 E N 1.216 121.440 120.200 0.040 0.000 2.274 171 E HA -0.164 4.193 4.350 0.011 0.000 0.194 171 E C 1.323 177.947 176.600 0.040 0.000 0.996 171 E CA 0.732 57.154 56.400 0.036 0.000 0.840 171 E CB 0.076 29.789 29.700 0.022 0.000 0.772 171 E HN 0.663 nan 8.360 nan 0.000 0.491 172 E N 0.745 120.971 120.200 0.043 0.000 2.478 172 E HA -0.141 4.216 4.350 0.011 0.000 0.198 172 E C 0.625 177.259 176.600 0.057 0.000 1.046 172 E CA 0.653 57.077 56.400 0.041 0.000 0.870 172 E CB 0.119 29.838 29.700 0.033 0.000 0.818 172 E HN 0.079 nan 8.360 nan 0.000 0.527 173 D N 0.646 121.093 120.400 0.079 0.000 2.350 173 D HA 0.138 4.785 4.640 0.011 0.000 0.213 173 D C 1.675 178.008 176.300 0.056 0.000 1.031 173 D CA 0.012 54.073 54.000 0.101 0.000 0.861 173 D CB 0.125 41.036 40.800 0.184 0.000 0.926 173 D HN 0.245 nan 8.370 nan 0.000 0.520 174 I N 1.603 122.200 120.570 0.045 0.000 2.151 174 I HA -0.226 3.950 4.170 0.011 0.000 0.243 174 I C -0.606 175.530 176.117 0.032 0.000 1.080 174 I CA 1.318 62.634 61.300 0.026 0.000 1.339 174 I CB -1.189 36.827 38.000 0.025 0.000 1.039 174 I HN 0.020 nan 8.210 nan 0.000 0.409 175 P HA -0.208 nan 4.420 nan 0.000 0.216 175 P C 1.442 178.808 177.300 0.110 0.000 1.150 175 P CA 1.677 64.816 63.100 0.064 0.000 0.837 175 P CB -0.089 31.641 31.700 0.050 0.000 0.786 176 H N -0.582 118.486 119.070 -0.003 0.000 2.363 176 H HA 0.019 4.581 4.556 0.010 0.000 0.301 176 H C 1.823 177.147 175.328 -0.006 0.000 1.074 176 H CA 1.297 57.348 56.048 0.005 0.000 1.354 176 H CB -0.889 28.861 29.762 -0.019 0.000 1.397 176 H HN -0.058 nan 8.280 nan 0.000 0.516 177 L N -0.032 121.136 121.223 -0.091 0.000 2.056 177 L HA -0.118 4.229 4.340 0.011 0.000 0.207 177 L C 2.491 179.273 176.870 -0.146 0.000 1.078 177 L CA 1.500 56.205 54.840 -0.225 0.000 0.749 177 L CB -0.404 41.505 42.059 -0.249 0.000 0.901 177 L HN 0.195 nan 8.230 nan 0.000 0.433 178 K N 0.018 120.380 120.400 -0.064 0.000 2.097 178 K HA -0.246 4.080 4.320 0.011 0.000 0.206 178 K C 2.100 178.681 176.600 -0.031 0.000 1.049 178 K CA 1.503 57.764 56.287 -0.044 0.000 0.933 178 K CB -0.606 31.890 32.500 -0.008 0.000 0.717 178 K HN 0.244 nan 8.250 nan 0.000 0.442 179 Y N 0.699 120.939 120.300 -0.101 0.000 2.145 179 Y HA -0.148 4.409 4.550 0.011 0.000 0.286 179 Y C 1.599 177.421 175.900 -0.130 0.000 1.145 179 Y CA 1.967 60.012 58.100 -0.092 0.000 1.148 179 Y CB -0.223 38.193 38.460 -0.074 0.000 0.981 179 Y HN 0.021 nan 8.280 nan 0.000 0.507 180 L N -0.867 120.217 121.223 -0.232 0.000 2.046 180 L HA -0.229 4.118 4.340 0.011 0.000 0.208 180 L C 2.373 179.077 176.870 -0.276 0.000 1.077 180 L CA 1.806 56.450 54.840 -0.327 0.000 0.747 180 L CB -1.009 40.866 42.059 -0.306 0.000 0.896 180 L HN 0.190 nan 8.230 nan 0.000 0.432 181 T N -0.928 113.509 114.554 -0.196 0.000 2.746 181 T HA -0.190 4.167 4.350 0.011 0.000 0.267 181 T C 1.439 176.088 174.700 -0.084 0.000 1.039 181 T CA 1.636 63.666 62.100 -0.117 0.000 1.142 181 T CB -0.270 68.535 68.868 -0.104 0.000 0.866 181 T HN 0.290 nan 8.240 nan 0.000 0.444 182 D N 0.752 121.075 120.400 -0.128 0.000 2.178 182 D HA -0.060 4.587 4.640 0.011 0.000 0.201 182 D C 2.374 178.598 176.300 -0.127 0.000 0.980 182 D CA 0.705 54.644 54.000 -0.103 0.000 0.842 182 D CB -0.221 40.509 40.800 -0.117 0.000 0.948 182 D HN 0.183 nan 8.370 nan 0.000 0.472 183 Q N -0.596 119.049 119.800 -0.258 0.000 2.291 183 Q HA 0.027 4.373 4.340 0.011 0.000 0.205 183 Q C 2.000 177.963 176.000 -0.061 0.000 0.970 183 Q CA 0.637 56.305 55.803 -0.225 0.000 0.876 183 Q CB -0.172 28.351 28.738 -0.358 0.000 0.935 183 Q HN 0.450 nan 8.270 nan 0.000 0.455 184 M N -0.701 118.900 119.600 0.001 0.000 2.388 184 M HA -0.046 4.441 4.480 0.011 0.000 0.265 184 M C 1.705 178.245 176.300 0.401 0.000 1.088 184 M CA 1.524 56.966 55.300 0.236 0.000 1.134 184 M CB 0.168 32.886 32.600 0.197 0.000 1.384 184 M HN 0.219 nan 8.290 nan 0.000 0.447 185 T N -2.571 112.119 114.554 0.227 0.000 3.018 185 T HA 0.206 4.563 4.350 0.011 0.000 0.246 185 T C 1.024 175.852 174.700 0.214 0.000 1.026 185 T CA -0.183 62.036 62.100 0.199 0.000 1.081 185 T CB 0.223 69.172 68.868 0.136 0.000 0.970 185 T HN 0.243 nan 8.240 nan 0.000 0.475 186 R N 2.155 122.743 120.500 0.147 0.000 2.638 186 R HA 0.311 4.657 4.340 0.011 0.000 0.261 186 R C -2.980 173.344 176.300 0.041 0.000 1.515 186 R CA -1.573 54.622 56.100 0.159 0.000 1.623 186 R CB 1.088 31.468 30.300 0.133 0.000 1.347 186 R HN 0.335 nan 8.270 nan 0.000 0.705 187 P HA -0.084 nan 4.420 nan 0.000 0.262 187 P C -0.183 177.074 177.300 -0.072 0.000 1.182 187 P CA 0.445 63.493 63.100 -0.086 0.000 0.761 187 P CB 0.774 32.393 31.700 -0.134 0.000 0.795 188 D N 1.960 122.329 120.400 -0.052 0.000 2.349 188 D HA 0.054 4.700 4.640 0.011 0.000 0.215 188 D C 1.406 177.699 176.300 -0.012 0.000 1.016 188 D CA 0.637 54.630 54.000 -0.012 0.000 0.870 188 D CB -0.327 40.487 40.800 0.024 0.000 0.917 188 D HN 0.600 nan 8.370 nan 0.000 0.524 189 G N 0.014 108.796 108.800 -0.030 0.000 2.218 189 G HA2 -0.338 3.628 3.960 0.011 0.000 0.216 189 G HA3 -0.338 3.628 3.960 0.011 0.000 0.216 189 G C 1.236 176.139 174.900 0.005 0.000 0.994 189 G CA 0.698 45.785 45.100 -0.021 0.000 0.637 189 G HN 0.651 nan 8.290 nan 0.000 0.505 190 S N -0.554 115.165 115.700 0.032 0.000 2.428 190 S HA 0.455 4.931 4.470 0.011 0.000 0.230 190 S C 1.042 175.677 174.600 0.058 0.000 1.014 190 S CA 1.246 59.485 58.200 0.066 0.000 0.957 190 S CB 0.031 63.312 63.200 0.135 0.000 0.784 190 S HN 0.545 nan 8.310 nan 0.000 0.499 191 M N 1.743 121.356 119.600 0.023 0.000 2.501 191 M HA 0.363 4.849 4.480 0.011 0.000 0.293 191 M C -0.450 175.841 176.300 -0.014 0.000 1.192 191 M CA -0.655 54.649 55.300 0.006 0.000 0.886 191 M CB 2.578 35.166 32.600 -0.020 0.000 1.710 191 M HN 0.226 nan 8.290 nan 0.000 0.457 192 T N -1.652 112.902 114.554 -0.000 0.000 2.824 192 T HA 0.303 4.660 4.350 0.011 0.000 0.277 192 T C 0.686 175.412 174.700 0.043 0.000 0.975 192 T CA -0.526 61.590 62.100 0.027 0.000 0.966 192 T CB 0.864 69.757 68.868 0.042 0.000 1.054 192 T HN 0.576 nan 8.240 nan 0.000 0.533 193 F N 1.345 121.274 119.950 -0.036 0.000 2.102 193 F HA 0.043 4.579 4.527 0.016 0.000 0.298 193 F C 2.610 178.359 175.800 -0.085 0.000 1.105 193 F CA 1.774 59.752 58.000 -0.037 0.000 1.239 193 F CB -1.029 37.979 39.000 0.014 0.000 0.991 193 F HN 0.723 nan 8.300 nan 0.000 0.474 194 A N 0.023 122.951 122.820 0.180 0.000 1.917 194 A HA -0.261 4.066 4.320 0.011 0.000 0.219 194 A C 2.120 179.650 177.584 -0.089 0.000 1.182 194 A CA 2.127 54.187 52.037 0.038 0.000 0.633 194 A CB -0.979 18.059 19.000 0.063 0.000 0.819 194 A HN 0.586 nan 8.150 nan 0.000 0.448 195 E N -0.583 119.580 120.200 -0.061 0.000 2.072 195 E HA -0.056 4.301 4.350 0.011 0.000 0.191 195 E C 2.310 178.835 176.600 -0.126 0.000 0.985 195 E CA 0.913 57.273 56.400 -0.067 0.000 0.801 195 E CB -0.260 29.425 29.700 -0.024 0.000 0.750 195 E HN 0.630 nan 8.360 nan 0.000 0.452 196 A N 1.396 124.095 122.820 -0.201 0.000 1.930 196 A HA -0.203 4.123 4.320 0.011 0.000 0.217 196 A C 2.030 179.398 177.584 -0.360 0.000 1.175 196 A CA 1.324 53.203 52.037 -0.264 0.000 0.627 196 A CB -0.289 18.524 19.000 -0.313 0.000 0.815 196 A HN 0.030 nan 8.150 nan 0.000 0.443 197 K N -0.181 119.898 120.400 -0.535 0.000 2.057 197 K HA -0.189 4.137 4.320 0.011 0.000 0.206 197 K C 2.093 178.382 176.600 -0.518 0.000 1.050 197 K CA 1.558 57.444 56.287 -0.667 0.000 0.935 197 K CB -0.164 31.825 32.500 -0.852 0.000 0.715 197 K HN 0.661 nan 8.250 nan 0.000 0.439 198 E N 0.128 120.156 120.200 -0.288 0.000 2.077 198 E HA -0.211 4.146 4.350 0.011 0.000 0.193 198 E C 1.764 178.359 176.600 -0.009 0.000 0.989 198 E CA 1.171 57.510 56.400 -0.101 0.000 0.800 198 E CB -0.134 29.541 29.700 -0.041 0.000 0.746 198 E HN 0.378 nan 8.360 nan 0.000 0.452 199 A N 1.138 123.940 122.820 -0.030 0.000 1.877 199 A HA -0.167 4.159 4.320 0.011 0.000 0.216 199 A C 2.176 179.804 177.584 0.073 0.000 1.186 199 A CA 1.345 53.409 52.037 0.046 0.000 0.620 199 A CB -0.780 18.236 19.000 0.027 0.000 0.822 199 A HN 0.381 nan 8.150 nan 0.000 0.443 200 L N -1.401 119.802 121.223 -0.033 0.000 2.012 200 L HA -0.195 4.151 4.340 0.011 0.000 0.210 200 L C 2.411 179.442 176.870 0.268 0.000 1.073 200 L CA 1.950 56.816 54.840 0.043 0.000 0.748 200 L CB -0.699 41.325 42.059 -0.058 0.000 0.891 200 L HN 0.490 nan 8.230 nan 0.000 0.431 201 Y N -0.433 119.926 120.300 0.100 0.000 2.181 201 Y HA -0.237 4.318 4.550 0.008 0.000 0.288 201 Y C 2.571 178.531 175.900 0.100 0.000 1.146 201 Y CA 1.217 59.374 58.100 0.094 0.000 1.164 201 Y CB -1.145 37.349 38.460 0.055 0.000 0.982 201 Y HN 0.416 nan 8.280 nan 0.000 0.515 202 D N -1.040 119.516 120.400 0.261 0.000 2.123 202 D HA -0.273 4.373 4.640 0.011 0.000 0.196 202 D C 2.167 178.588 176.300 0.201 0.000 0.992 202 D CA 1.240 55.351 54.000 0.186 0.000 0.833 202 D CB -0.411 40.479 40.800 0.151 0.000 0.954 202 D HN 0.315 nan 8.370 nan 0.000 0.455 203 Y N 0.524 120.903 120.300 0.131 0.000 2.165 203 Y HA -0.120 4.431 4.550 0.003 0.000 0.286 203 Y C 1.779 177.735 175.900 0.094 0.000 1.155 203 Y CA 1.510 59.682 58.100 0.121 0.000 1.164 203 Y CB -0.198 38.355 38.460 0.155 0.000 0.978 203 Y HN 0.051 nan 8.280 nan 0.000 0.513 204 L N -0.728 120.594 121.223 0.164 0.000 2.240 204 L HA -0.102 4.245 4.340 0.011 0.000 0.211 204 L C 2.312 179.170 176.870 -0.021 0.000 1.106 204 L CA 0.532 55.404 54.840 0.054 0.000 0.793 204 L CB -0.370 41.799 42.059 0.183 0.000 0.927 204 L HN 0.250 nan 8.230 nan 0.000 0.446 205 I N 0.659 121.231 120.570 0.003 0.000 2.091 205 I HA -0.238 3.938 4.170 0.011 0.000 0.239 205 I C -0.214 175.877 176.117 -0.043 0.000 1.061 205 I CA 1.764 63.053 61.300 -0.018 0.000 1.317 205 I CB -1.274 36.729 38.000 0.005 0.000 1.031 205 I HN 0.236 nan 8.210 nan 0.000 0.401 206 P HA -0.111 nan 4.420 nan 0.000 0.219 206 P C 1.847 179.097 177.300 -0.084 0.000 1.150 206 P CA 1.592 64.652 63.100 -0.067 0.000 0.814 206 P CB -0.081 31.574 31.700 -0.074 0.000 0.787 207 I N -0.523 119.974 120.570 -0.121 0.000 2.252 207 I HA -0.191 3.985 4.170 0.011 0.000 0.245 207 I C 2.607 178.684 176.117 -0.067 0.000 1.102 207 I CA 1.255 62.486 61.300 -0.115 0.000 1.385 207 I CB -0.577 37.321 38.000 -0.171 0.000 1.064 207 I HN -0.188 nan 8.210 nan 0.000 0.414 208 I N 0.614 121.151 120.570 -0.054 0.000 2.286 208 I HA -0.270 3.907 4.170 0.011 0.000 0.248 208 I C 2.607 178.704 176.117 -0.033 0.000 1.115 208 I CA 1.273 62.552 61.300 -0.036 0.000 1.392 208 I CB -0.256 37.725 38.000 -0.032 0.000 1.065 208 I HN 0.244 nan 8.210 nan 0.000 0.418 209 E N 1.104 121.282 120.200 -0.036 0.000 2.072 209 E HA -0.275 4.081 4.350 0.011 0.000 0.191 209 E C 2.113 178.695 176.600 -0.029 0.000 0.985 209 E CA 1.452 57.834 56.400 -0.030 0.000 0.801 209 E CB -0.227 29.456 29.700 -0.029 0.000 0.750 209 E HN 0.428 nan 8.360 nan 0.000 0.452 210 Q N 0.132 119.911 119.800 -0.036 0.000 2.061 210 Q HA -0.191 4.155 4.340 0.011 0.000 0.204 210 Q C 2.125 178.107 176.000 -0.030 0.000 0.984 210 Q CA 1.651 57.434 55.803 -0.034 0.000 0.846 210 Q CB -0.072 28.640 28.738 -0.043 0.000 0.902 210 Q HN 0.203 nan 8.270 nan 0.000 0.421 211 R N -0.436 120.045 120.500 -0.032 0.000 2.235 211 R HA -0.009 4.338 4.340 0.011 0.000 0.213 211 R C 2.240 178.527 176.300 -0.022 0.000 1.059 211 R CA 0.739 56.822 56.100 -0.027 0.000 0.997 211 R CB 0.029 30.312 30.300 -0.028 0.000 0.884 211 R HN 0.211 nan 8.270 nan 0.000 0.462 212 R N 0.083 120.570 120.500 -0.020 0.000 2.153 212 R HA -0.031 4.315 4.340 0.011 0.000 0.218 212 R C 2.048 178.338 176.300 -0.016 0.000 1.072 212 R CA 0.819 56.909 56.100 -0.016 0.000 0.990 212 R CB 0.190 30.481 30.300 -0.015 0.000 0.889 212 R HN 0.190 nan 8.270 nan 0.000 0.452 213 Q N 0.626 120.416 119.800 -0.017 0.000 2.123 213 Q HA -0.024 4.323 4.340 0.011 0.000 0.196 213 Q C 0.048 176.038 176.000 -0.016 0.000 0.958 213 Q CA 1.140 56.934 55.803 -0.016 0.000 0.841 213 Q CB 0.347 29.075 28.738 -0.016 0.000 0.915 213 Q HN 0.201 nan 8.270 nan 0.000 0.455 214 K N 1.116 121.506 120.400 -0.018 0.000 2.753 214 K HA 0.395 4.721 4.320 0.011 0.000 0.185 214 K C -2.700 173.888 176.600 -0.019 0.000 1.071 214 K CA -1.508 54.769 56.287 -0.017 0.000 0.999 214 K CB 1.263 33.752 32.500 -0.018 0.000 1.244 214 K HN -0.115 nan 8.250 nan 0.000 0.594 215 P HA 0.075 nan 4.420 nan 0.000 0.269 215 P C 0.222 177.510 177.300 -0.021 0.000 1.215 215 P CA -0.146 62.942 63.100 -0.020 0.000 0.780 215 P CB 1.031 32.721 31.700 -0.018 0.000 0.898 216 G N -0.032 108.754 108.800 -0.024 0.000 2.857 216 G HA2 0.485 4.452 3.960 0.011 0.000 0.217 216 G HA3 0.485 4.452 3.960 0.011 0.000 0.217 216 G C 0.170 175.054 174.900 -0.027 0.000 1.357 216 G CA -0.167 44.917 45.100 -0.026 0.000 1.033 216 G HN 0.469 nan 8.290 nan 0.000 0.571 217 T N -1.751 112.785 114.554 -0.031 0.000 3.084 217 T HA 0.207 4.563 4.350 0.011 0.000 0.270 217 T C 0.246 174.921 174.700 -0.042 0.000 1.008 217 T CA 0.196 62.277 62.100 -0.032 0.000 0.900 217 T CB -0.202 68.649 68.868 -0.029 0.000 1.084 217 T HN 0.570 nan 8.240 nan 0.000 0.538 218 D N 1.127 121.498 120.400 -0.049 0.000 2.344 218 D HA 0.342 4.989 4.640 0.011 0.000 0.244 218 D C 1.432 177.692 176.300 -0.066 0.000 1.134 218 D CA -0.113 53.846 54.000 -0.068 0.000 0.930 218 D CB 1.565 42.321 40.800 -0.073 0.000 1.175 218 D HN 0.102 nan 8.370 nan 0.000 0.437 219 A N 1.952 124.715 122.820 -0.093 0.000 1.908 219 A HA -0.177 4.150 4.320 0.011 0.000 0.218 219 A C 2.349 179.907 177.584 -0.044 0.000 1.181 219 A CA 1.155 53.148 52.037 -0.074 0.000 0.627 219 A CB -0.758 18.174 19.000 -0.112 0.000 0.818 219 A HN 0.703 nan 8.150 nan 0.000 0.445 220 I N -0.304 120.238 120.570 -0.046 0.000 2.226 220 I HA -0.240 3.937 4.170 0.011 0.000 0.245 220 I C 2.677 178.784 176.117 -0.017 0.000 1.100 220 I CA 1.495 62.785 61.300 -0.018 0.000 1.374 220 I CB -0.437 37.557 38.000 -0.011 0.000 1.057 220 I HN 0.247 nan 8.210 nan 0.000 0.413 221 S N 0.976 116.661 115.700 -0.026 0.000 2.370 221 S HA -0.150 4.327 4.470 0.011 0.000 0.226 221 S C 2.011 176.602 174.600 -0.016 0.000 1.033 221 S CA 1.362 59.549 58.200 -0.022 0.000 1.011 221 S CB -0.318 62.867 63.200 -0.026 0.000 0.852 221 S HN 0.348 nan 8.310 nan 0.000 0.457 222 I N 0.967 121.526 120.570 -0.017 0.000 2.252 222 I HA -0.132 4.045 4.170 0.011 0.000 0.245 222 I C 2.142 178.258 176.117 -0.002 0.000 1.102 222 I CA 0.856 62.149 61.300 -0.013 0.000 1.385 222 I CB -0.415 37.575 38.000 -0.016 0.000 1.064 222 I HN 0.164 nan 8.210 nan 0.000 0.414 223 V N 1.043 120.959 119.914 0.004 0.000 2.270 223 V HA -0.247 3.880 4.120 0.011 0.000 0.245 223 V C 2.697 178.801 176.094 0.018 0.000 1.043 223 V CA 1.992 64.304 62.300 0.020 0.000 1.014 223 V CB -0.957 30.884 31.823 0.029 0.000 0.645 223 V HN 0.477 nan 8.190 nan 0.000 0.447 224 A N 0.247 123.071 122.820 0.007 0.000 2.019 224 A HA -0.184 4.143 4.320 0.011 0.000 0.219 224 A C 1.696 179.281 177.584 0.002 0.000 1.164 224 A CA 1.981 54.020 52.037 0.003 0.000 0.644 224 A CB -0.677 18.319 19.000 -0.007 0.000 0.805 224 A HN 0.692 nan 8.150 nan 0.000 0.449 225 N N -0.491 118.208 118.700 -0.002 0.000 2.279 225 N HA 0.322 5.069 4.740 0.011 0.000 0.226 225 N C 0.628 176.135 175.510 -0.004 0.000 1.126 225 N CA 0.266 53.313 53.050 -0.004 0.000 0.846 225 N CB 0.644 39.125 38.487 -0.010 0.000 1.050 225 N HN 0.428 nan 8.380 nan 0.000 0.502 226 G N -0.185 108.617 108.800 0.003 0.000 2.557 226 G HA2 0.377 4.344 3.960 0.011 0.000 0.292 226 G HA3 0.377 4.344 3.960 0.011 0.000 0.292 226 G C -0.513 174.381 174.900 -0.010 0.000 1.237 226 G CA -0.306 44.792 45.100 -0.002 0.000 0.978 226 G HN 0.115 nan 8.290 nan 0.000 0.498 227 Q N -1.397 118.386 119.800 -0.027 0.000 2.365 227 Q HA 0.494 4.840 4.340 0.011 0.000 0.269 227 Q C -0.841 175.106 176.000 -0.088 0.000 1.061 227 Q CA -0.856 54.919 55.803 -0.047 0.000 0.816 227 Q CB 2.787 31.498 28.738 -0.044 0.000 1.325 227 Q HN 0.523 nan 8.270 nan 0.000 0.446 228 V N 0.245 120.075 119.914 -0.139 0.000 2.350 228 V HA 0.462 4.588 4.120 0.011 0.000 0.285 228 V C -0.365 175.594 176.094 -0.224 0.000 1.014 228 V CA -0.965 61.173 62.300 -0.269 0.000 0.831 228 V CB 1.149 32.618 31.823 -0.591 0.000 1.000 228 V HN 0.846 nan 8.190 nan 0.000 0.433 229 N N 3.922 122.512 118.700 -0.184 0.000 2.699 229 N HA -0.174 4.573 4.740 0.011 0.000 0.256 229 N C 1.320 176.772 175.510 -0.096 0.000 0.993 229 N CA 1.913 54.885 53.050 -0.129 0.000 0.759 229 N CB -1.162 37.243 38.487 -0.136 0.000 0.906 229 N HN 1.995 nan 8.380 nan 0.000 0.541 230 G N -1.550 107.202 108.800 -0.081 0.000 2.168 230 G HA2 -0.384 3.582 3.960 0.011 0.000 0.263 230 G HA3 -0.384 3.582 3.960 0.011 0.000 0.263 230 G C 0.076 174.944 174.900 -0.053 0.000 0.977 230 G CA 0.931 45.996 45.100 -0.059 0.000 0.659 230 G HN 0.905 nan 8.290 nan 0.000 0.533 231 R N -0.824 119.637 120.500 -0.064 0.000 2.803 231 R HA 0.737 5.084 4.340 0.011 0.000 0.276 231 R C -3.247 173.030 176.300 -0.039 0.000 0.978 231 R CA -2.599 53.474 56.100 -0.045 0.000 0.939 231 R CB 0.607 30.883 30.300 -0.039 0.000 1.179 231 R HN 0.038 nan 8.270 nan 0.000 0.472 232 P HA 0.015 nan 4.420 nan 0.000 0.265 232 P C -0.263 177.042 177.300 0.009 0.000 1.222 232 P CA -0.088 63.007 63.100 -0.008 0.000 0.767 232 P CB 0.385 32.083 31.700 -0.005 0.000 0.801 233 I N 3.386 123.968 120.570 0.020 0.000 2.813 233 I HA 0.018 4.195 4.170 0.011 0.000 0.287 233 I C 0.849 176.997 176.117 0.052 0.000 1.196 233 I CA 0.376 61.715 61.300 0.064 0.000 1.421 233 I CB 0.707 38.757 38.000 0.083 0.000 1.365 233 I HN 0.380 nan 8.210 nan 0.000 0.591 234 T N 2.253 116.847 114.554 0.066 0.000 2.881 234 T HA 0.256 4.613 4.350 0.011 0.000 0.278 234 T C 1.048 175.754 174.700 0.011 0.000 0.982 234 T CA -0.322 61.797 62.100 0.032 0.000 0.989 234 T CB 1.532 70.417 68.868 0.029 0.000 1.058 234 T HN 0.659 nan 8.240 nan 0.000 0.529 235 S N 0.731 116.427 115.700 -0.008 0.000 2.353 235 S HA -0.127 4.350 4.470 0.011 0.000 0.222 235 S C 1.685 176.253 174.600 -0.055 0.000 1.035 235 S CA 1.441 59.625 58.200 -0.027 0.000 1.025 235 S CB -0.618 62.565 63.200 -0.028 0.000 0.902 235 S HN 0.794 nan 8.310 nan 0.000 0.440 236 D N 1.066 121.430 120.400 -0.060 0.000 2.117 236 D HA -0.080 4.567 4.640 0.011 0.000 0.197 236 D C 2.017 178.243 176.300 -0.123 0.000 0.987 236 D CA 0.969 54.905 54.000 -0.106 0.000 0.829 236 D CB -0.361 40.391 40.800 -0.080 0.000 0.961 236 D HN 0.502 nan 8.370 nan 0.000 0.460 237 E N 0.626 120.787 120.200 -0.065 0.000 2.085 237 E HA -0.154 4.203 4.350 0.011 0.000 0.194 237 E C 2.110 178.679 176.600 -0.052 0.000 0.994 237 E CA 1.111 57.471 56.400 -0.066 0.000 0.801 237 E CB -0.076 29.657 29.700 0.054 0.000 0.743 237 E HN 0.199 nan 8.360 nan 0.000 0.453 238 A N 1.584 124.391 122.820 -0.021 0.000 1.908 238 A HA -0.262 4.065 4.320 0.011 0.000 0.218 238 A C 2.065 179.620 177.584 -0.050 0.000 1.181 238 A CA 1.678 53.708 52.037 -0.011 0.000 0.627 238 A CB -0.404 18.592 19.000 -0.006 0.000 0.818 238 A HN 0.072 nan 8.150 nan 0.000 0.445 239 K N -0.373 119.955 120.400 -0.121 0.000 2.025 239 K HA -0.136 4.190 4.320 0.011 0.000 0.207 239 K C 2.214 178.670 176.600 -0.239 0.000 1.049 239 K CA 1.389 57.550 56.287 -0.209 0.000 0.933 239 K CB -0.177 32.115 32.500 -0.347 0.000 0.714 239 K HN 0.459 nan 8.250 nan 0.000 0.438 240 R N -0.021 120.327 120.500 -0.253 0.000 2.148 240 R HA -0.084 4.263 4.340 0.011 0.000 0.227 240 R C 2.280 178.622 176.300 0.069 0.000 1.103 240 R CA 1.484 57.564 56.100 -0.033 0.000 0.983 240 R CB -0.158 30.108 30.300 -0.057 0.000 0.874 240 R HN 0.313 nan 8.270 nan 0.000 0.451 241 M N -0.568 119.028 119.600 -0.006 0.000 2.357 241 M HA -0.035 4.452 4.480 0.011 0.000 0.266 241 M C 1.687 177.981 176.300 -0.010 0.000 1.095 241 M CA 1.285 56.587 55.300 0.004 0.000 1.156 241 M CB 0.287 32.907 32.600 0.034 0.000 1.365 241 M HN 0.118 nan 8.290 nan 0.000 0.447 242 C N 0.679 119.986 119.300 0.011 0.000 2.446 242 C HA 0.089 4.555 4.460 0.011 0.000 0.279 242 C C 2.699 177.695 174.990 0.010 0.000 1.366 242 C CA 0.679 59.721 59.018 0.039 0.000 1.763 242 C CB -1.874 25.906 27.740 0.068 0.000 1.929 242 C HN 0.801 nan 8.230 nan 0.000 0.509 243 G N 0.903 109.709 108.800 0.010 0.000 2.421 243 G HA2 -0.206 3.760 3.960 0.011 0.000 0.216 243 G HA3 -0.206 3.760 3.960 0.011 0.000 0.216 243 G C 1.520 176.032 174.900 -0.647 0.000 1.171 243 G CA 1.021 46.082 45.100 -0.066 0.000 0.775 243 G HN 0.456 nan 8.290 nan 0.000 0.543 244 L N 0.690 121.352 121.223 -0.935 0.000 2.042 244 L HA 0.016 4.363 4.340 0.011 0.000 0.210 244 L C 2.686 179.310 176.870 -0.410 0.000 1.076 244 L CA 1.474 55.745 54.840 -0.948 0.000 0.749 244 L CB -0.538 41.246 42.059 -0.459 0.000 0.893 244 L HN 0.228 nan 8.230 nan 0.000 0.432 245 L N -1.316 119.790 121.223 -0.195 0.000 2.046 245 L HA -0.245 4.102 4.340 0.011 0.000 0.208 245 L C 2.598 179.321 176.870 -0.245 0.000 1.077 245 L CA 1.306 56.115 54.840 -0.052 0.000 0.747 245 L CB -0.616 41.552 42.059 0.183 0.000 0.896 245 L HN 0.330 nan 8.230 nan 0.000 0.432 246 L N -0.845 120.271 121.223 -0.178 0.000 2.046 246 L HA -0.204 4.143 4.340 0.011 0.000 0.208 246 L C 2.504 179.122 176.870 -0.420 0.000 1.077 246 L CA 0.914 55.571 54.840 -0.305 0.000 0.747 246 L CB -0.381 41.640 42.059 -0.063 0.000 0.896 246 L HN 0.077 nan 8.230 nan 0.000 0.432 247 V N -0.202 119.517 119.914 -0.324 0.000 2.358 247 V HA -0.182 3.945 4.120 0.011 0.000 0.246 247 V C 2.610 178.574 176.094 -0.217 0.000 1.047 247 V CA 1.888 64.060 62.300 -0.212 0.000 1.035 247 V CB -1.235 30.528 31.823 -0.100 0.000 0.658 247 V HN 0.565 nan 8.190 nan 0.000 0.452 248 G N 0.230 108.883 108.800 -0.245 0.000 2.440 248 G HA2 -0.181 3.786 3.960 0.011 0.000 0.218 248 G HA3 -0.181 3.786 3.960 0.011 0.000 0.218 248 G C 1.628 176.342 174.900 -0.311 0.000 1.154 248 G CA 1.021 46.006 45.100 -0.193 0.000 0.767 248 G HN 0.582 nan 8.290 nan 0.000 0.552 249 G N 0.482 108.865 108.800 -0.694 0.000 2.418 249 G HA2 -0.058 3.909 3.960 0.011 0.000 0.217 249 G HA3 -0.058 3.909 3.960 0.011 0.000 0.217 249 G C 1.564 176.202 174.900 -0.436 0.000 1.158 249 G CA 0.777 45.357 45.100 -0.867 0.000 0.771 249 G HN 0.346 nan 8.290 nan 0.000 0.545 250 L N -0.327 120.678 121.223 -0.363 0.000 2.529 250 L HA 0.324 4.671 4.340 0.011 0.000 0.223 250 L C 0.858 177.666 176.870 -0.103 0.000 1.113 250 L CA 0.847 55.578 54.840 -0.182 0.000 0.861 250 L CB 0.493 42.452 42.059 -0.167 0.000 1.012 250 L HN 0.119 nan 8.230 nan 0.000 0.461 251 D N -2.320 118.025 120.400 -0.091 0.000 2.837 251 D HA 0.108 4.754 4.640 0.011 0.000 0.340 251 D C 1.120 177.426 176.300 0.009 0.000 1.451 251 D CA 0.764 54.749 54.000 -0.026 0.000 0.798 251 D CB 0.470 41.263 40.800 -0.010 0.000 1.169 251 D HN 0.223 nan 8.370 nan 0.000 0.449 252 T N -4.320 110.241 114.554 0.012 0.000 3.393 252 T HA 0.066 4.422 4.350 0.011 0.000 0.231 252 T C 1.854 176.624 174.700 0.117 0.000 0.983 252 T CA 0.481 62.616 62.100 0.059 0.000 1.272 252 T CB -0.521 68.375 68.868 0.047 0.000 1.214 252 T HN -0.143 nan 8.240 nan 0.000 0.368 253 V N 2.513 122.496 119.914 0.114 0.000 2.392 253 V HA -0.168 3.959 4.120 0.011 0.000 0.249 253 V C 2.941 179.160 176.094 0.208 0.000 1.059 253 V CA 1.775 64.192 62.300 0.194 0.000 1.051 253 V CB -0.977 30.936 31.823 0.150 0.000 0.658 253 V HN 0.430 nan 8.190 nan 0.000 0.455 254 V N 0.848 120.829 119.914 0.111 0.000 2.282 254 V HA -0.314 3.813 4.120 0.011 0.000 0.249 254 V C 2.287 178.426 176.094 0.074 0.000 1.057 254 V CA 2.459 64.803 62.300 0.073 0.000 1.032 254 V CB -0.838 30.993 31.823 0.012 0.000 0.645 254 V HN 0.634 nan 8.190 nan 0.000 0.447 255 N N -0.617 118.130 118.700 0.078 0.000 2.135 255 N HA -0.127 4.620 4.740 0.011 0.000 0.186 255 N C 1.830 177.384 175.510 0.073 0.000 1.027 255 N CA 1.485 54.548 53.050 0.022 0.000 0.849 255 N CB -0.430 38.101 38.487 0.073 0.000 1.002 255 N HN 0.485 nan 8.380 nan 0.000 0.425 256 F N 2.614 122.640 119.950 0.126 0.000 2.091 256 F HA -0.121 4.412 4.527 0.010 0.000 0.299 256 F C 2.197 178.083 175.800 0.145 0.000 1.103 256 F CA 1.122 59.245 58.000 0.204 0.000 1.228 256 F CB -0.517 38.562 39.000 0.132 0.000 0.984 256 F HN -0.079 nan 8.300 nan 0.000 0.477 257 L N -0.723 120.546 121.223 0.076 0.000 2.042 257 L HA -0.288 4.059 4.340 0.011 0.000 0.210 257 L C 2.511 179.355 176.870 -0.044 0.000 1.076 257 L CA 1.647 56.516 54.840 0.048 0.000 0.749 257 L CB -0.982 41.289 42.059 0.354 0.000 0.893 257 L HN 0.088 nan 8.230 nan 0.000 0.432 258 S N -0.647 115.053 115.700 0.000 0.000 2.383 258 S HA -0.101 4.376 4.470 0.011 0.000 0.227 258 S C 1.749 176.102 174.600 -0.410 0.000 1.026 258 S CA 1.066 59.201 58.200 -0.109 0.000 0.981 258 S CB -0.304 62.844 63.200 -0.086 0.000 0.818 258 S HN 0.209 nan 8.310 nan 0.000 0.472 259 F N 2.305 122.005 119.950 -0.417 0.000 2.102 259 F HA -0.114 4.419 4.527 0.011 0.000 0.298 259 F C 2.786 178.050 175.800 -0.894 0.000 1.105 259 F CA 1.026 58.637 58.000 -0.648 0.000 1.239 259 F CB -1.062 37.551 39.000 -0.645 0.000 0.991 259 F HN 0.093 nan 8.300 nan 0.000 0.474 260 S N -0.169 115.123 115.700 -0.681 0.000 2.353 260 S HA -0.210 4.267 4.470 0.011 0.000 0.222 260 S C 2.104 176.496 174.600 -0.347 0.000 1.035 260 S CA 1.420 59.297 58.200 -0.538 0.000 1.025 260 S CB -0.319 62.584 63.200 -0.495 0.000 0.902 260 S HN 0.210 nan 8.310 nan 0.000 0.440 261 M N 1.124 120.436 119.600 -0.479 0.000 2.254 261 M HA -0.010 4.477 4.480 0.011 0.000 0.265 261 M C 2.219 178.296 176.300 -0.372 0.000 1.066 261 M CA 1.048 55.995 55.300 -0.587 0.000 1.123 261 M CB -1.136 30.664 32.600 -1.333 0.000 1.388 261 M HN 0.464 nan 8.290 nan 0.000 0.425 262 E N 0.199 120.207 120.200 -0.322 0.000 2.051 262 E HA -0.238 4.119 4.350 0.011 0.000 0.192 262 E C 1.989 178.521 176.600 -0.113 0.000 0.991 262 E CA 1.265 57.565 56.400 -0.167 0.000 0.799 262 E CB -0.239 29.404 29.700 -0.095 0.000 0.748 262 E HN 0.341 nan 8.360 nan 0.000 0.449 263 F N 1.610 121.385 119.950 -0.292 0.000 2.065 263 F HA -0.228 4.306 4.527 0.011 0.000 0.298 263 F C 2.014 177.727 175.800 -0.145 0.000 1.112 263 F CA 1.691 59.565 58.000 -0.210 0.000 1.212 263 F CB -0.361 38.474 39.000 -0.276 0.000 0.975 263 F HN 0.022 nan 8.300 nan 0.000 0.476 264 L N -0.154 120.942 121.223 -0.211 0.000 2.131 264 L HA -0.173 4.174 4.340 0.011 0.000 0.210 264 L C 2.731 179.347 176.870 -0.424 0.000 1.092 264 L CA 1.002 55.682 54.840 -0.267 0.000 0.759 264 L CB -1.129 40.938 42.059 0.012 0.000 0.903 264 L HN 0.309 nan 8.230 nan 0.000 0.435 265 A N 0.098 122.759 122.820 -0.264 0.000 2.015 265 A HA -0.171 4.155 4.320 0.011 0.000 0.219 265 A C 2.167 179.576 177.584 -0.290 0.000 1.163 265 A CA 1.382 53.234 52.037 -0.308 0.000 0.646 265 A CB -0.185 18.831 19.000 0.026 0.000 0.806 265 A HN 0.348 nan 8.150 nan 0.000 0.448 266 K N -0.839 119.394 120.400 -0.279 0.000 2.367 266 K HA 0.149 4.475 4.320 0.011 0.000 0.194 266 K C 0.250 176.672 176.600 -0.297 0.000 1.027 266 K CA 0.418 56.569 56.287 -0.226 0.000 1.075 266 K CB 0.424 32.838 32.500 -0.144 0.000 0.845 266 K HN 0.215 nan 8.250 nan 0.000 0.529 267 S N 1.585 117.020 115.700 -0.442 0.000 2.399 267 S HA 0.234 4.710 4.470 0.011 0.000 0.215 267 S C -2.119 172.338 174.600 -0.239 0.000 1.456 267 S CA -1.943 56.033 58.200 -0.372 0.000 1.199 267 S CB 0.633 63.413 63.200 -0.701 0.000 1.063 267 S HN -0.092 nan 8.310 nan 0.000 0.476 268 P HA -0.166 nan 4.420 nan 0.000 0.215 268 P C 1.093 178.337 177.300 -0.093 0.000 1.157 268 P CA 1.318 64.327 63.100 -0.151 0.000 0.868 268 P CB 0.160 31.789 31.700 -0.118 0.000 0.788 269 E N -1.085 119.065 120.200 -0.083 0.000 2.118 269 E HA -0.226 4.130 4.350 0.011 0.000 0.195 269 E C 2.056 178.580 176.600 -0.128 0.000 0.992 269 E CA 1.235 57.569 56.400 -0.109 0.000 0.804 269 E CB -0.602 29.002 29.700 -0.161 0.000 0.741 269 E HN 0.507 nan 8.360 nan 0.000 0.458 270 H N -0.023 119.007 119.070 -0.065 0.000 2.403 270 H HA 0.083 4.646 4.556 0.011 0.000 0.298 270 H C 2.145 177.569 175.328 0.161 0.000 1.059 270 H CA 0.892 56.967 56.048 0.046 0.000 1.363 270 H CB 0.211 29.977 29.762 0.006 0.000 1.410 270 H HN 0.002 nan 8.280 nan 0.000 0.528 271 R N 0.231 120.810 120.500 0.131 0.000 2.080 271 R HA -0.187 4.159 4.340 0.011 0.000 0.236 271 R C 2.201 178.549 176.300 0.080 0.000 1.137 271 R CA 1.533 57.678 56.100 0.076 0.000 0.943 271 R CB -0.262 29.994 30.300 -0.074 0.000 0.846 271 R HN 0.236 nan 8.270 nan 0.000 0.431 272 Q N 1.083 120.903 119.800 0.033 0.000 2.135 272 Q HA -0.207 4.140 4.340 0.011 0.000 0.204 272 Q C 1.811 177.841 176.000 0.049 0.000 0.981 272 Q CA 1.835 57.654 55.803 0.026 0.000 0.856 272 Q CB -0.092 28.642 28.738 -0.006 0.000 0.902 272 Q HN 0.414 nan 8.270 nan 0.000 0.425 273 E N -0.884 119.362 120.200 0.076 0.000 2.106 273 E HA -0.151 4.205 4.350 0.011 0.000 0.192 273 E C 1.647 178.325 176.600 0.130 0.000 0.984 273 E CA 0.893 57.356 56.400 0.105 0.000 0.806 273 E CB -0.056 29.730 29.700 0.145 0.000 0.750 273 E HN 0.434 nan 8.360 nan 0.000 0.458 274 L N 0.407 121.723 121.223 0.155 0.000 2.209 274 L HA -0.029 4.317 4.340 0.011 0.000 0.207 274 L C 2.447 179.360 176.870 0.071 0.000 1.094 274 L CA 0.342 55.244 54.840 0.103 0.000 0.790 274 L CB -0.201 41.914 42.059 0.093 0.000 0.932 274 L HN 0.210 nan 8.230 nan 0.000 0.447 275 I N -0.148 120.466 120.570 0.073 0.000 2.142 275 I HA -0.311 3.866 4.170 0.011 0.000 0.240 275 I C 2.521 178.663 176.117 0.042 0.000 1.078 275 I CA 1.515 62.847 61.300 0.054 0.000 1.343 275 I CB -0.231 37.798 38.000 0.049 0.000 1.046 275 I HN 0.324 nan 8.210 nan 0.000 0.405 276 Q N 0.242 120.067 119.800 0.042 0.000 2.230 276 Q HA -0.019 4.328 4.340 0.011 0.000 0.202 276 Q C 0.486 176.507 176.000 0.036 0.000 0.963 276 Q CA 0.789 56.612 55.803 0.034 0.000 0.866 276 Q CB 0.160 28.916 28.738 0.029 0.000 0.931 276 Q HN 0.360 nan 8.270 nan 0.000 0.452 277 R N 0.530 121.057 120.500 0.046 0.000 2.629 277 R HA 0.152 4.498 4.340 0.011 0.000 0.275 277 R C -2.113 174.210 176.300 0.038 0.000 1.719 277 R CA -1.258 54.867 56.100 0.042 0.000 1.472 277 R CB 1.189 31.519 30.300 0.049 0.000 1.237 277 R HN -0.027 nan 8.270 nan 0.000 0.589 278 P HA -0.215 nan 4.420 nan 0.000 0.222 278 P C 0.739 178.048 177.300 0.016 0.000 1.147 278 P CA 1.101 64.214 63.100 0.022 0.000 0.790 278 P CB 0.432 32.146 31.700 0.023 0.000 0.780 279 E N 1.313 121.525 120.200 0.020 0.000 2.265 279 E HA -0.183 4.173 4.350 0.011 0.000 0.196 279 E C 1.513 178.122 176.600 0.014 0.000 0.996 279 E CA 0.896 57.307 56.400 0.019 0.000 0.832 279 E CB -0.817 28.897 29.700 0.023 0.000 0.756 279 E HN 0.307 nan 8.360 nan 0.000 0.491 280 R N 0.363 120.870 120.500 0.011 0.000 2.323 280 R HA 0.230 4.576 4.340 0.011 0.000 0.198 280 R C 2.235 178.493 176.300 -0.070 0.000 0.988 280 R CA 0.155 56.253 56.100 -0.003 0.000 1.041 280 R CB -0.196 30.123 30.300 0.032 0.000 0.926 280 R HN 0.242 nan 8.270 nan 0.000 0.476 281 I N 1.531 122.062 120.570 -0.064 0.000 2.179 281 I HA -0.188 3.989 4.170 0.011 0.000 0.242 281 I C -0.756 175.317 176.117 -0.073 0.000 1.088 281 I CA 1.279 62.521 61.300 -0.096 0.000 1.357 281 I CB -1.085 36.892 38.000 -0.038 0.000 1.051 281 I HN 0.043 nan 8.210 nan 0.000 0.409 282 P HA -0.135 nan 4.420 nan 0.000 0.218 282 P C 1.382 178.687 177.300 0.009 0.000 1.149 282 P CA 1.627 64.735 63.100 0.014 0.000 0.817 282 P CB -0.015 31.704 31.700 0.032 0.000 0.785 283 A N -0.022 122.794 122.820 -0.006 0.000 1.929 283 A HA 0.039 4.366 4.320 0.011 0.000 0.216 283 A C 2.312 179.889 177.584 -0.013 0.000 1.176 283 A CA 1.661 53.711 52.037 0.021 0.000 0.628 283 A CB -1.464 17.567 19.000 0.052 0.000 0.816 283 A HN 0.183 nan 8.150 nan 0.000 0.444 284 A N -0.930 121.769 122.820 -0.201 0.000 1.930 284 A HA -0.192 4.134 4.320 0.011 0.000 0.217 284 A C 2.354 179.850 177.584 -0.148 0.000 1.175 284 A CA 1.581 53.316 52.037 -0.502 0.000 0.627 284 A CB -1.424 16.776 19.000 -1.333 0.000 0.815 284 A HN 0.810 nan 8.150 nan 0.000 0.443 285 C N -0.546 118.719 119.300 -0.058 0.000 2.413 285 C HA -0.146 4.320 4.460 0.011 0.000 0.276 285 C C 2.589 177.633 174.990 0.089 0.000 1.236 285 C CA 1.908 60.969 59.018 0.071 0.000 1.735 285 C CB -1.018 26.773 27.740 0.085 0.000 2.031 285 C HN 0.684 nan 8.230 nan 0.000 0.474 286 E N 0.499 120.741 120.200 0.071 0.000 2.106 286 E HA -0.169 4.188 4.350 0.011 0.000 0.192 286 E C 2.040 178.668 176.600 0.047 0.000 0.984 286 E CA 1.669 58.114 56.400 0.075 0.000 0.806 286 E CB -0.328 29.447 29.700 0.126 0.000 0.750 286 E HN 0.776 nan 8.360 nan 0.000 0.458 287 E N -0.334 119.923 120.200 0.096 0.000 2.152 287 E HA -0.058 4.298 4.350 0.011 0.000 0.192 287 E C 1.767 178.410 176.600 0.072 0.000 0.983 287 E CA 0.808 57.269 56.400 0.102 0.000 0.818 287 E CB -0.149 29.689 29.700 0.230 0.000 0.758 287 E HN 0.324 nan 8.360 nan 0.000 0.467 288 L N -0.106 121.222 121.223 0.175 0.000 2.156 288 L HA -0.041 4.306 4.340 0.011 0.000 0.208 288 L C 2.347 179.423 176.870 0.344 0.000 1.095 288 L CA 0.540 55.550 54.840 0.283 0.000 0.770 288 L CB -0.296 41.988 42.059 0.374 0.000 0.914 288 L HN 0.182 nan 8.230 nan 0.000 0.439 289 L N -0.365 120.938 121.223 0.133 0.000 2.131 289 L HA -0.206 4.140 4.340 0.011 0.000 0.210 289 L C 2.861 179.468 176.870 -0.438 0.000 1.092 289 L CA 1.139 55.789 54.840 -0.316 0.000 0.759 289 L CB -0.394 41.317 42.059 -0.579 0.000 0.903 289 L HN 0.277 nan 8.230 nan 0.000 0.435 290 R N 0.287 120.564 120.500 -0.372 0.000 2.057 290 R HA -0.188 4.158 4.340 0.011 0.000 0.229 290 R C 2.473 178.601 176.300 -0.286 0.000 1.136 290 R CA 1.423 57.330 56.100 -0.322 0.000 0.952 290 R CB -0.086 30.130 30.300 -0.141 0.000 0.848 290 R HN 0.077 nan 8.270 nan 0.000 0.430 291 R N -0.149 120.149 120.500 -0.336 0.000 2.081 291 R HA -0.088 4.259 4.340 0.011 0.000 0.235 291 R C 0.753 176.569 176.300 -0.806 0.000 1.131 291 R CA 1.641 57.366 56.100 -0.624 0.000 0.960 291 R CB -0.241 29.544 30.300 -0.859 0.000 0.856 291 R HN 0.233 nan 8.270 nan 0.000 0.436 292 F N 0.504 120.351 119.950 -0.172 0.000 2.837 292 F HA 0.409 4.942 4.527 0.011 0.000 0.298 292 F C 0.474 176.135 175.800 -0.232 0.000 1.161 292 F CA -0.413 57.427 58.000 -0.267 0.000 1.353 292 F CB -0.024 38.827 39.000 -0.247 0.000 0.951 292 F HN -0.110 nan 8.300 nan 0.000 0.508 293 S N 1.544 117.134 115.700 -0.184 0.000 2.554 293 S HA 0.152 4.629 4.470 0.011 0.000 0.290 293 S C 0.900 175.320 174.600 -0.300 0.000 1.309 293 S CA 0.203 58.247 58.200 -0.260 0.000 1.047 293 S CB 0.365 63.384 63.200 -0.301 0.000 0.828 293 S HN 0.556 nan 8.310 nan 0.000 0.509 294 L N 1.724 122.788 121.223 -0.264 0.000 3.664 294 L HA 0.558 4.905 4.340 0.011 0.000 0.341 294 L C -0.916 175.799 176.870 -0.258 0.000 1.247 294 L CA -0.583 54.105 54.840 -0.253 0.000 1.133 294 L CB 0.200 42.248 42.059 -0.017 0.000 1.498 294 L HN 0.320 nan 8.230 nan 0.000 0.628 295 V N 1.753 121.505 119.914 -0.271 0.000 2.547 295 V HA 0.871 4.998 4.120 0.011 0.000 0.299 295 V C 0.189 176.106 176.094 -0.295 0.000 1.040 295 V CA -0.019 62.142 62.300 -0.230 0.000 0.913 295 V CB 1.556 33.292 31.823 -0.144 0.000 0.992 295 V HN 0.329 nan 8.190 nan 0.000 0.449 296 A N 3.329 125.985 122.820 -0.272 0.000 2.679 296 A HA 0.702 5.028 4.320 0.011 0.000 0.288 296 A C -0.723 176.771 177.584 -0.151 0.000 1.160 296 A CA -0.620 51.286 52.037 -0.217 0.000 0.763 296 A CB 0.692 19.487 19.000 -0.341 0.000 1.270 296 A HN 0.856 nan 8.150 nan 0.000 0.417 297 D N 1.451 121.810 120.400 -0.067 0.000 2.636 297 D HA 0.872 5.518 4.640 0.011 0.000 0.236 297 D C 0.570 176.895 176.300 0.040 0.000 1.176 297 D CA 0.049 54.008 54.000 -0.069 0.000 1.081 297 D CB 0.787 41.580 40.800 -0.012 0.000 1.213 297 D HN 1.046 nan 8.370 nan 0.000 0.633 298 G N -1.980 106.860 108.800 0.068 0.000 2.435 298 G HA2 0.510 4.477 3.960 0.011 0.000 0.296 298 G HA3 0.510 4.477 3.960 0.011 0.000 0.296 298 G C -1.224 173.701 174.900 0.042 0.000 1.240 298 G CA -0.775 44.347 45.100 0.036 0.000 0.872 298 G HN 0.477 nan 8.290 nan 0.000 0.480 299 R N -1.259 119.255 120.500 0.022 0.000 2.846 299 R HA 0.671 5.018 4.340 0.011 0.000 0.263 299 R C -1.351 175.019 176.300 0.118 0.000 1.080 299 R CA -0.769 55.376 56.100 0.076 0.000 0.961 299 R CB 1.637 32.009 30.300 0.120 0.000 1.231 299 R HN 0.585 nan 8.270 nan 0.000 0.465 300 I N 1.486 122.134 120.570 0.130 0.000 2.545 300 I HA 0.253 4.429 4.170 0.011 0.000 0.292 300 I C -0.732 175.454 176.117 0.115 0.000 1.040 300 I CA -1.098 60.280 61.300 0.129 0.000 1.068 300 I CB 1.503 39.555 38.000 0.086 0.000 1.251 300 I HN 0.208 nan 8.210 nan 0.000 0.424 301 L N 6.384 127.678 121.223 0.119 0.000 2.410 301 L HA 0.136 4.482 4.340 0.011 0.000 0.273 301 L C 1.548 178.416 176.870 -0.004 0.000 1.144 301 L CA 0.517 55.366 54.840 0.016 0.000 0.863 301 L CB 1.164 43.263 42.059 0.067 0.000 1.140 301 L HN 0.779 nan 8.230 nan 0.000 0.463 302 T N -1.517 112.999 114.554 -0.063 0.000 3.100 302 T HA 0.091 4.447 4.350 0.011 0.000 0.253 302 T C 0.653 175.335 174.700 -0.029 0.000 1.118 302 T CA 0.406 62.483 62.100 -0.039 0.000 1.058 302 T CB 0.073 68.900 68.868 -0.070 0.000 0.953 302 T HN 0.634 nan 8.240 nan 0.000 0.515 303 S N -0.344 115.346 115.700 -0.017 0.000 2.615 303 S HA 0.419 4.896 4.470 0.011 0.000 0.268 303 S C -2.143 172.480 174.600 0.038 0.000 1.146 303 S CA -1.183 57.023 58.200 0.009 0.000 0.818 303 S CB 0.887 64.088 63.200 0.002 0.000 1.111 303 S HN 0.054 nan 8.310 nan 0.000 0.465 304 D N 1.135 121.560 120.400 0.042 0.000 2.455 304 D HA 0.468 5.114 4.640 0.011 0.000 0.241 304 D C -0.814 175.559 176.300 0.121 0.000 1.138 304 D CA 0.960 54.991 54.000 0.051 0.000 0.877 304 D CB 0.175 40.988 40.800 0.022 0.000 1.187 304 D HN 0.547 nan 8.370 nan 0.000 0.451 305 Y N 0.435 120.678 120.300 -0.095 0.000 2.436 305 Y HA 0.162 4.719 4.550 0.011 0.000 0.327 305 Y C -1.171 174.659 175.900 -0.117 0.000 1.138 305 Y CA -0.981 57.018 58.100 -0.168 0.000 1.042 305 Y CB 1.308 39.530 38.460 -0.397 0.000 1.302 305 Y HN 0.317 nan 8.280 nan 0.000 0.439 306 E N 6.136 126.064 120.200 -0.454 0.000 2.130 306 E HA 0.313 4.669 4.350 0.011 0.000 0.284 306 E C -1.918 174.270 176.600 -0.687 0.000 1.018 306 E CA -0.402 55.745 56.400 -0.422 0.000 0.817 306 E CB 0.551 30.116 29.700 -0.225 0.000 1.078 306 E HN 0.471 nan 8.360 nan 0.000 0.396 307 F N 5.102 124.671 119.950 -0.636 0.000 2.499 307 F HA 0.252 4.785 4.527 0.011 0.000 0.333 307 F C -0.145 175.577 175.800 -0.131 0.000 1.138 307 F CA -0.556 57.186 58.000 -0.430 0.000 0.945 307 F CB 0.575 39.441 39.000 -0.224 0.000 1.181 307 F HN 0.675 nan 8.300 nan 0.000 0.435 308 H N 3.773 122.524 119.070 -0.533 0.000 2.791 308 H HA -0.188 4.375 4.556 0.011 0.000 0.302 308 H C 1.388 176.566 175.328 -0.250 0.000 1.198 308 H CA 1.130 56.908 56.048 -0.451 0.000 1.145 308 H CB -1.052 28.344 29.762 -0.610 0.000 1.385 308 H HN 1.198 nan 8.280 nan 0.000 0.409 309 G N -0.972 107.720 108.800 -0.180 0.000 2.162 309 G HA2 -0.311 3.655 3.960 0.011 0.000 0.260 309 G HA3 -0.311 3.655 3.960 0.011 0.000 0.260 309 G C 0.251 175.108 174.900 -0.072 0.000 0.976 309 G CA 0.398 45.432 45.100 -0.109 0.000 0.655 309 G HN 0.443 nan 8.290 nan 0.000 0.533 310 V N 1.673 121.529 119.914 -0.096 0.000 2.459 310 V HA 0.447 4.574 4.120 0.011 0.000 0.295 310 V C 0.194 176.216 176.094 -0.121 0.000 1.029 310 V CA -1.042 61.199 62.300 -0.098 0.000 0.874 310 V CB 1.864 33.572 31.823 -0.192 0.000 0.985 310 V HN 0.317 nan 8.190 nan 0.000 0.438 311 Q N 4.959 124.741 119.800 -0.031 0.000 2.296 311 Q HA 0.433 4.780 4.340 0.011 0.000 0.263 311 Q C -0.800 175.238 176.000 0.063 0.000 1.026 311 Q CA 0.090 55.896 55.803 0.004 0.000 0.912 311 Q CB 1.344 30.131 28.738 0.081 0.000 1.198 311 Q HN 0.557 nan 8.270 nan 0.000 0.407 312 L N 1.869 123.085 121.223 -0.013 0.000 2.325 312 L HA 0.514 4.861 4.340 0.011 0.000 0.278 312 L C 0.281 177.222 176.870 0.118 0.000 1.023 312 L CA -0.701 54.190 54.840 0.085 0.000 0.811 312 L CB 1.408 43.420 42.059 -0.078 0.000 1.249 312 L HN 0.349 nan 8.230 nan 0.000 0.431 313 K N 2.216 122.715 120.400 0.164 0.000 2.156 313 K HA 0.273 4.600 4.320 0.011 0.000 0.254 313 K C -0.395 176.242 176.600 0.062 0.000 0.950 313 K CA -0.846 55.430 56.287 -0.018 0.000 0.849 313 K CB 1.669 33.952 32.500 -0.362 0.000 1.100 313 K HN 0.430 nan 8.250 nan 0.000 0.434 314 K N 1.422 121.838 120.400 0.026 0.000 2.530 314 K HA -0.111 4.215 4.320 0.011 0.000 0.280 314 K C 0.595 177.238 176.600 0.072 0.000 1.004 314 K CA 1.727 58.038 56.287 0.041 0.000 1.071 314 K CB -0.066 32.445 32.500 0.019 0.000 0.876 314 K HN 0.842 nan 8.250 nan 0.000 0.487 315 G N 3.079 111.936 108.800 0.095 0.000 2.268 315 G HA2 -0.234 3.733 3.960 0.011 0.000 0.240 315 G HA3 -0.234 3.733 3.960 0.011 0.000 0.240 315 G C -0.301 174.711 174.900 0.185 0.000 1.010 315 G CA 0.167 45.337 45.100 0.116 0.000 0.618 315 G HN 0.731 nan 8.290 nan 0.000 0.516 316 D N 1.801 122.364 120.400 0.271 0.000 2.472 316 D HA 0.398 5.045 4.640 0.011 0.000 0.237 316 D C 0.928 177.454 176.300 0.376 0.000 1.141 316 D CA 0.552 54.809 54.000 0.428 0.000 0.875 316 D CB 0.486 41.715 40.800 0.716 0.000 1.192 316 D HN 0.524 nan 8.370 nan 0.000 0.450 317 Q N 0.811 120.809 119.800 0.330 0.000 2.230 317 Q HA 0.568 4.915 4.340 0.011 0.000 0.248 317 Q C -0.310 175.895 176.000 0.341 0.000 0.915 317 Q CA -0.595 55.350 55.803 0.236 0.000 0.900 317 Q CB 2.299 31.099 28.738 0.103 0.000 1.229 317 Q HN 0.470 nan 8.270 nan 0.000 0.439 318 I N 2.554 123.279 120.570 0.257 0.000 2.468 318 I HA 0.203 4.379 4.170 0.011 0.000 0.285 318 I C -1.449 174.715 176.117 0.079 0.000 1.039 318 I CA -1.059 60.401 61.300 0.267 0.000 1.074 318 I CB 1.076 39.231 38.000 0.257 0.000 1.228 318 I HN 0.484 nan 8.210 nan 0.000 0.436 319 L N 8.430 129.699 121.223 0.076 0.000 2.410 319 L HA 0.310 4.657 4.340 0.011 0.000 0.273 319 L C -1.028 175.842 176.870 0.000 0.000 1.144 319 L CA 0.567 55.411 54.840 0.006 0.000 0.863 319 L CB 0.467 42.548 42.059 0.037 0.000 1.140 319 L HN 0.538 nan 8.230 nan 0.000 0.463 320 L N 7.844 129.036 121.223 -0.051 0.000 2.445 320 L HA 0.386 4.733 4.340 0.011 0.000 0.252 320 L C -2.179 174.722 176.870 0.051 0.000 1.105 320 L CA -1.704 53.066 54.840 -0.115 0.000 0.943 320 L CB 0.983 42.743 42.059 -0.499 0.000 1.277 320 L HN 0.490 nan 8.230 nan 0.000 0.465 321 P HA 0.056 nan 4.420 nan 0.000 0.263 321 P C 0.240 177.524 177.300 -0.027 0.000 1.247 321 P CA -0.001 63.098 63.100 -0.002 0.000 0.876 321 P CB 0.827 32.556 31.700 0.048 0.000 0.928 322 Q N 2.754 122.539 119.800 -0.025 0.000 2.112 322 Q HA -0.221 4.125 4.340 0.011 0.000 0.206 322 Q C 1.918 177.839 176.000 -0.130 0.000 0.987 322 Q CA 1.771 57.543 55.803 -0.051 0.000 0.858 322 Q CB -0.636 28.042 28.738 -0.099 0.000 0.905 322 Q HN 0.501 nan 8.270 nan 0.000 0.420 323 M N -0.398 119.061 119.600 -0.235 0.000 2.144 323 M HA -0.229 4.258 4.480 0.011 0.000 0.260 323 M C 1.427 177.607 176.300 -0.199 0.000 1.067 323 M CA 1.519 56.648 55.300 -0.285 0.000 1.095 323 M CB -0.012 32.294 32.600 -0.490 0.000 1.365 323 M HN 0.294 nan 8.290 nan 0.000 0.406 324 L N -0.776 120.362 121.223 -0.140 0.000 2.240 324 L HA -0.119 4.227 4.340 0.011 0.000 0.211 324 L C 2.365 179.186 176.870 -0.082 0.000 1.106 324 L CA 0.614 55.401 54.840 -0.089 0.000 0.793 324 L CB -0.392 41.636 42.059 -0.050 0.000 0.927 324 L HN 0.323 nan 8.230 nan 0.000 0.446 325 S N 0.325 115.981 115.700 -0.073 0.000 2.353 325 S HA -0.169 4.307 4.470 0.011 0.000 0.222 325 S C 1.929 176.496 174.600 -0.054 0.000 1.035 325 S CA 1.531 59.693 58.200 -0.063 0.000 1.025 325 S CB -0.644 62.522 63.200 -0.056 0.000 0.902 325 S HN 0.595 nan 8.310 nan 0.000 0.440 326 G N 0.724 109.497 108.800 -0.046 0.000 2.572 326 G HA2 0.062 4.028 3.960 0.011 0.000 0.216 326 G HA3 0.062 4.028 3.960 0.011 0.000 0.216 326 G C 1.133 175.987 174.900 -0.076 0.000 1.133 326 G CA 0.138 45.216 45.100 -0.035 0.000 0.791 326 G HN 0.447 nan 8.290 nan 0.000 0.538 327 L N 0.176 121.341 121.223 -0.096 0.000 2.509 327 L HA 0.167 4.513 4.340 0.011 0.000 0.222 327 L C 0.617 177.444 176.870 -0.072 0.000 1.123 327 L CA -0.260 54.521 54.840 -0.098 0.000 0.856 327 L CB 0.022 42.018 42.059 -0.105 0.000 0.985 327 L HN -0.002 nan 8.230 nan 0.000 0.456 328 D N 1.831 122.192 120.400 -0.066 0.000 2.363 328 D HA -0.089 4.558 4.640 0.011 0.000 0.263 328 D C 1.388 177.659 176.300 -0.049 0.000 1.258 328 D CA 0.124 54.089 54.000 -0.060 0.000 0.907 328 D CB 0.944 41.706 40.800 -0.063 0.000 1.107 328 D HN 0.373 nan 8.370 nan 0.000 0.495 329 E N 3.998 124.172 120.200 -0.044 0.000 2.209 329 E HA -0.257 4.100 4.350 0.011 0.000 0.196 329 E C 1.096 177.677 176.600 -0.031 0.000 0.993 329 E CA 0.810 57.189 56.400 -0.034 0.000 0.819 329 E CB -0.086 29.596 29.700 -0.030 0.000 0.745 329 E HN 0.465 nan 8.360 nan 0.000 0.477 330 R N 0.456 120.934 120.500 -0.036 0.000 2.285 330 R HA -0.014 4.332 4.340 0.011 0.000 0.213 330 R C 1.920 178.202 176.300 -0.030 0.000 1.068 330 R CA 1.196 57.276 56.100 -0.033 0.000 1.004 330 R CB 0.013 30.290 30.300 -0.039 0.000 0.873 330 R HN 0.381 nan 8.270 nan 0.000 0.467 331 E N -0.232 119.948 120.200 -0.033 0.000 2.206 331 E HA 0.096 4.452 4.350 0.011 0.000 0.195 331 E C -0.023 176.565 176.600 -0.019 0.000 0.935 331 E CA 0.349 56.732 56.400 -0.028 0.000 0.875 331 E CB 0.470 30.149 29.700 -0.035 0.000 0.841 331 E HN 0.209 nan 8.360 nan 0.000 0.477 332 N N 0.540 119.228 118.700 -0.020 0.000 2.430 332 N HA 0.303 5.049 4.740 0.011 0.000 0.290 332 N C -1.063 174.441 175.510 -0.011 0.000 1.063 332 N CA -0.150 52.892 53.050 -0.012 0.000 0.883 332 N CB 2.140 40.618 38.487 -0.015 0.000 1.465 332 N HN -0.018 nan 8.380 nan 0.000 0.493 333 A N 0.699 123.518 122.820 -0.002 0.000 2.483 333 A HA 0.213 4.540 4.320 0.011 0.000 0.238 333 A C 0.727 178.315 177.584 0.007 0.000 1.070 333 A CA -0.040 51.997 52.037 -0.001 0.000 0.770 333 A CB -0.276 18.726 19.000 0.003 0.000 1.008 333 A HN 0.965 nan 8.150 nan 0.000 0.497 334 C N 2.047 121.347 119.300 -0.000 0.000 3.112 334 C HA -0.099 4.368 4.460 0.011 0.000 0.265 334 C C -0.416 174.585 174.990 0.019 0.000 1.283 334 C CA -0.088 58.934 59.018 0.007 0.000 2.378 334 C CB -2.401 25.343 27.740 0.007 0.000 1.500 334 C HN 0.859 nan 8.230 nan 0.000 0.483 335 P HA -0.164 nan 4.420 nan 0.000 0.220 335 P C 1.301 178.559 177.300 -0.071 0.000 1.148 335 P CA 1.573 64.647 63.100 -0.044 0.000 0.803 335 P CB 0.031 31.698 31.700 -0.057 0.000 0.782 336 M N -1.672 117.901 119.600 -0.045 0.000 2.561 336 M HA 0.087 4.573 4.480 0.011 0.000 0.238 336 M C 0.573 176.862 176.300 -0.019 0.000 1.131 336 M CA 0.076 55.334 55.300 -0.070 0.000 1.046 336 M CB -1.764 30.819 32.600 -0.030 0.000 1.532 336 M HN -0.001 nan 8.290 nan 0.000 0.497 337 H N 0.426 119.434 119.070 -0.103 0.000 2.527 337 H HA 0.444 5.007 4.556 0.011 0.000 0.321 337 H C -1.028 174.226 175.328 -0.123 0.000 1.087 337 H CA -0.499 55.506 56.048 -0.073 0.000 1.337 337 H CB 1.010 30.753 29.762 -0.031 0.000 1.440 337 H HN -0.168 nan 8.280 nan 0.000 0.490 338 V N 5.538 125.130 119.914 -0.536 0.000 2.383 338 V HA 0.160 4.286 4.120 0.011 0.000 0.275 338 V C -0.234 175.560 176.094 -0.499 0.000 1.036 338 V CA -0.312 61.673 62.300 -0.524 0.000 0.889 338 V CB 1.055 32.414 31.823 -0.774 0.000 0.985 338 V HN 0.816 nan 8.190 nan 0.000 0.459 339 D N 4.143 124.367 120.400 -0.294 0.000 2.476 339 D HA 0.340 4.986 4.640 0.011 0.000 0.251 339 D C 0.332 176.646 176.300 0.023 0.000 1.291 339 D CA -0.533 53.368 54.000 -0.165 0.000 0.939 339 D CB 1.035 41.798 40.800 -0.063 0.000 1.221 339 D HN 0.213 nan 8.370 nan 0.000 0.567 340 F N 1.300 121.297 119.950 0.078 0.000 2.546 340 F HA 0.012 4.546 4.527 0.011 0.000 0.298 340 F C 2.094 177.927 175.800 0.055 0.000 1.120 340 F CA 0.365 58.411 58.000 0.076 0.000 1.456 340 F CB -0.411 38.657 39.000 0.113 0.000 1.088 340 F HN 0.265 nan 8.300 nan 0.000 0.572 341 S N -0.827 114.985 115.700 0.188 0.000 2.557 341 S HA 0.073 4.549 4.470 0.011 0.000 0.223 341 S C 0.839 175.495 174.600 0.093 0.000 0.969 341 S CA -0.586 57.688 58.200 0.125 0.000 0.927 341 S CB -0.234 63.022 63.200 0.092 0.000 0.806 341 S HN 0.217 nan 8.310 nan 0.000 0.489 342 R N 1.769 122.325 120.500 0.093 0.000 2.504 342 R HA -0.038 4.308 4.340 0.011 0.000 0.291 342 R C 1.134 177.472 176.300 0.065 0.000 0.974 342 R CA 0.346 56.487 56.100 0.069 0.000 1.077 342 R CB 0.250 30.585 30.300 0.059 0.000 0.926 342 R HN 0.124 nan 8.270 nan 0.000 0.407 343 Q N 2.371 122.202 119.800 0.051 0.000 2.050 343 Q HA -0.046 4.301 4.340 0.011 0.000 0.202 343 Q C -0.195 175.829 176.000 0.041 0.000 0.980 343 Q CA 1.712 57.542 55.803 0.045 0.000 0.840 343 Q CB 0.370 29.129 28.738 0.035 0.000 0.898 343 Q HN 0.337 nan 8.270 nan 0.000 0.424 344 K N 0.277 120.699 120.400 0.037 0.000 2.521 344 K HA 0.320 4.647 4.320 0.011 0.000 0.248 344 K C -1.530 175.092 176.600 0.036 0.000 0.978 344 K CA -0.442 55.864 56.287 0.031 0.000 0.947 344 K CB 1.718 34.230 32.500 0.020 0.000 1.165 344 K HN -0.154 nan 8.250 nan 0.000 0.445 345 V N 2.125 122.070 119.914 0.050 0.000 2.353 345 V HA 0.167 4.294 4.120 0.011 0.000 0.264 345 V C 0.410 176.541 176.094 0.063 0.000 1.049 345 V CA -0.351 61.996 62.300 0.079 0.000 0.896 345 V CB 1.046 32.938 31.823 0.115 0.000 1.025 345 V HN 0.599 nan 8.190 nan 0.000 0.475 346 S N 5.054 120.779 115.700 0.041 0.000 2.451 346 S HA 0.777 5.254 4.470 0.011 0.000 0.301 346 S C -0.657 173.947 174.600 0.007 0.000 1.116 346 S CA -0.463 57.721 58.200 -0.026 0.000 1.093 346 S CB 0.400 63.589 63.200 -0.019 0.000 1.017 346 S HN 1.091 nan 8.310 nan 0.000 0.482 347 H N -0.066 118.986 119.070 -0.030 0.000 2.967 347 H HA 0.504 5.067 4.556 0.011 0.000 0.318 347 H C -0.493 174.809 175.328 -0.044 0.000 1.375 347 H CA -0.420 55.589 56.048 -0.064 0.000 1.132 347 H CB 0.634 30.334 29.762 -0.104 0.000 1.848 347 H HN 0.310 nan 8.280 nan 0.000 0.524 348 T N -2.502 112.120 114.554 0.113 0.000 3.415 348 T HA 0.180 4.537 4.350 0.011 0.000 0.282 348 T C 0.414 175.156 174.700 0.070 0.000 1.007 348 T CA 0.106 62.253 62.100 0.079 0.000 0.958 348 T CB -0.493 68.387 68.868 0.020 0.000 1.171 348 T HN 0.622 nan 8.240 nan 0.000 0.500 349 T N 1.386 116.029 114.554 0.148 0.000 2.759 349 T HA 0.011 4.367 4.350 0.011 0.000 0.269 349 T C 0.449 174.934 174.700 -0.358 0.000 1.042 349 T CA 1.228 63.153 62.100 -0.292 0.000 1.140 349 T CB -0.387 68.057 68.868 -0.707 0.000 0.864 349 T HN 0.484 nan 8.240 nan 0.000 0.455 350 F N 1.316 121.268 119.950 0.003 0.000 2.660 350 F HA 0.489 5.022 4.527 0.010 0.000 0.297 350 F C 1.577 177.338 175.800 -0.065 0.000 1.132 350 F CA -0.388 57.581 58.000 -0.052 0.000 1.372 350 F CB -0.520 38.447 39.000 -0.055 0.000 1.003 350 F HN 0.304 nan 8.300 nan 0.000 0.524 351 G N 0.050 108.873 108.800 0.039 0.000 2.627 351 G HA2 -0.070 3.897 3.960 0.011 0.000 0.214 351 G HA3 -0.070 3.897 3.960 0.011 0.000 0.214 351 G C -1.461 173.441 174.900 0.004 0.000 1.331 351 G CA -0.685 44.360 45.100 -0.091 0.000 0.891 351 G HN 0.536 nan 8.290 nan 0.000 0.539 352 H N -1.163 117.777 119.070 -0.217 0.000 3.121 352 H HA 0.660 5.223 4.556 0.011 0.000 0.337 352 H C 0.507 175.832 175.328 -0.005 0.000 1.198 352 H CA 1.810 57.816 56.048 -0.071 0.000 1.274 352 H CB 1.233 31.003 29.762 0.014 0.000 1.954 352 H HN 2.667 nan 8.280 nan 0.000 0.531 353 G N 1.176 109.816 108.800 -0.268 0.000 2.568 353 G HA2 -0.254 3.713 3.960 0.011 0.000 0.222 353 G HA3 -0.254 3.713 3.960 0.011 0.000 0.222 353 G C 1.114 176.017 174.900 0.005 0.000 1.321 353 G CA 0.455 45.535 45.100 -0.033 0.000 0.893 353 G HN 1.388 nan 8.290 nan 0.000 0.569 354 S N -0.909 114.833 115.700 0.070 0.000 2.507 354 S HA -0.035 4.442 4.470 0.011 0.000 0.235 354 S C 1.268 175.762 174.600 -0.176 0.000 0.988 354 S CA 1.847 60.008 58.200 -0.065 0.000 0.944 354 S CB -0.256 62.857 63.200 -0.144 0.000 0.762 354 S HN 0.743 nan 8.310 nan 0.000 0.526 355 H N 0.442 119.506 119.070 -0.011 0.000 2.505 355 H HA 0.382 4.945 4.556 0.011 0.000 0.286 355 H C 0.035 175.342 175.328 -0.033 0.000 1.072 355 H CA -0.467 55.574 56.048 -0.011 0.000 1.141 355 H CB 0.046 29.812 29.762 0.007 0.000 1.550 355 H HN 0.347 nan 8.280 nan 0.000 0.547 356 L N 1.666 122.907 121.223 0.029 0.000 2.678 356 L HA -0.150 4.196 4.340 0.011 0.000 0.285 356 L C 0.994 177.863 176.870 -0.001 0.000 1.233 356 L CA 0.127 54.967 54.840 0.001 0.000 0.920 356 L CB 0.201 42.241 42.059 -0.032 0.000 1.176 356 L HN 0.384 nan 8.230 nan 0.000 0.495 357 C N 5.115 124.419 119.300 0.007 0.000 2.502 357 C HA -0.044 4.423 4.460 0.011 0.000 0.404 357 C C 1.749 176.662 174.990 -0.129 0.000 1.409 357 C CA -0.201 58.799 59.018 -0.029 0.000 1.648 357 C CB -0.599 27.143 27.740 0.004 0.000 2.571 357 C HN 0.799 nan 8.230 nan 0.000 0.601 358 L N 4.689 125.864 121.223 -0.079 0.000 2.477 358 L HA 0.212 4.558 4.340 0.011 0.000 0.220 358 L C 2.344 179.146 176.870 -0.112 0.000 1.106 358 L CA 1.041 55.838 54.840 -0.071 0.000 0.851 358 L CB -0.348 41.710 42.059 -0.002 0.000 0.994 358 L HN 0.978 nan 8.230 nan 0.000 0.462 359 G N -0.433 108.282 108.800 -0.141 0.000 3.042 359 G HA2 -0.065 3.902 3.960 0.011 0.000 0.212 359 G HA3 -0.065 3.902 3.960 0.011 0.000 0.212 359 G C 1.344 176.069 174.900 -0.291 0.000 1.166 359 G CA -0.095 44.925 45.100 -0.133 0.000 0.767 359 G HN 0.490 nan 8.290 nan 0.000 0.546 360 Q N -0.059 119.359 119.800 -0.637 0.000 2.170 360 Q HA -0.165 4.181 4.340 0.011 0.000 0.203 360 Q C 1.760 177.348 176.000 -0.687 0.000 0.976 360 Q CA 1.230 56.346 55.803 -1.144 0.000 0.858 360 Q CB -0.542 27.081 28.738 -1.858 0.000 0.907 360 Q HN 0.487 nan 8.270 nan 0.000 0.433 361 H N 0.477 119.385 119.070 -0.269 0.000 2.363 361 H HA -0.034 4.529 4.556 0.011 0.000 0.301 361 H C 2.189 177.473 175.328 -0.074 0.000 1.074 361 H CA 1.187 57.151 56.048 -0.139 0.000 1.354 361 H CB -0.145 29.558 29.762 -0.097 0.000 1.397 361 H HN 0.227 nan 8.280 nan 0.000 0.516 362 L N 1.396 122.638 121.223 0.033 0.000 2.046 362 L HA -0.055 4.292 4.340 0.011 0.000 0.208 362 L C 2.536 179.426 176.870 0.034 0.000 1.077 362 L CA 1.776 56.636 54.840 0.033 0.000 0.747 362 L CB -0.931 41.144 42.059 0.027 0.000 0.896 362 L HN 0.175 nan 8.230 nan 0.000 0.432 363 A N -0.415 122.406 122.820 0.001 0.000 1.877 363 A HA -0.211 4.115 4.320 0.011 0.000 0.216 363 A C 2.426 180.082 177.584 0.121 0.000 1.186 363 A CA 1.792 53.872 52.037 0.071 0.000 0.620 363 A CB -0.528 18.536 19.000 0.106 0.000 0.822 363 A HN 0.502 nan 8.150 nan 0.000 0.443 364 R N -1.374 119.171 120.500 0.076 0.000 2.092 364 R HA -0.089 4.258 4.340 0.011 0.000 0.231 364 R C 2.436 178.814 176.300 0.130 0.000 1.119 364 R CA 1.352 57.522 56.100 0.117 0.000 0.970 364 R CB -0.250 30.108 30.300 0.096 0.000 0.864 364 R HN 0.382 nan 8.270 nan 0.000 0.440 365 R N 1.552 122.121 120.500 0.115 0.000 2.080 365 R HA -0.139 4.207 4.340 0.011 0.000 0.236 365 R C 1.780 178.197 176.300 0.196 0.000 1.137 365 R CA 1.802 57.981 56.100 0.132 0.000 0.943 365 R CB -0.276 30.087 30.300 0.105 0.000 0.846 365 R HN 0.269 nan 8.270 nan 0.000 0.431 366 E N -0.487 119.844 120.200 0.219 0.000 2.118 366 E HA -0.205 4.151 4.350 0.011 0.000 0.195 366 E C 2.002 178.865 176.600 0.438 0.000 0.992 366 E CA 1.630 58.254 56.400 0.373 0.000 0.804 366 E CB -0.190 29.654 29.700 0.240 0.000 0.741 366 E HN 0.382 nan 8.360 nan 0.000 0.458 367 I N 0.514 121.277 120.570 0.322 0.000 2.233 367 I HA -0.228 3.949 4.170 0.011 0.000 0.243 367 I C 2.278 178.523 176.117 0.213 0.000 1.093 367 I CA 0.858 62.340 61.300 0.304 0.000 1.380 367 I CB -0.103 38.089 38.000 0.320 0.000 1.067 367 I HN 0.076 nan 8.210 nan 0.000 0.413 368 I N -0.067 120.609 120.570 0.177 0.000 2.202 368 I HA -0.240 3.937 4.170 0.011 0.000 0.242 368 I C 2.506 178.694 176.117 0.117 0.000 1.091 368 I CA 1.116 62.489 61.300 0.121 0.000 1.368 368 I CB -0.306 37.754 38.000 0.100 0.000 1.058 368 I HN -0.006 nan 8.210 nan 0.000 0.410 369 V N 0.550 120.555 119.914 0.152 0.000 2.407 369 V HA -0.291 3.836 4.120 0.011 0.000 0.248 369 V C 2.501 178.655 176.094 0.099 0.000 1.055 369 V CA 2.451 64.835 62.300 0.139 0.000 1.049 369 V CB -0.939 31.008 31.823 0.206 0.000 0.662 369 V HN 0.485 nan 8.190 nan 0.000 0.455 370 T N 0.374 114.996 114.554 0.113 0.000 2.708 370 T HA -0.149 4.208 4.350 0.011 0.000 0.266 370 T C 1.895 176.615 174.700 0.032 0.000 1.037 370 T CA 1.600 63.721 62.100 0.037 0.000 1.146 370 T CB -0.307 68.626 68.868 0.109 0.000 0.865 370 T HN 0.294 nan 8.240 nan 0.000 0.435 371 L N 0.423 121.675 121.223 0.049 0.000 2.012 371 L HA -0.149 4.198 4.340 0.011 0.000 0.210 371 L C 2.696 179.600 176.870 0.056 0.000 1.073 371 L CA 1.539 56.398 54.840 0.032 0.000 0.748 371 L CB -0.459 41.615 42.059 0.024 0.000 0.891 371 L HN 0.256 nan 8.230 nan 0.000 0.431 372 K N -0.471 119.961 120.400 0.052 0.000 2.001 372 K HA -0.148 4.178 4.320 0.011 0.000 0.208 372 K C 2.050 178.675 176.600 0.041 0.000 1.048 372 K CA 1.084 57.398 56.287 0.045 0.000 0.932 372 K CB -0.098 32.428 32.500 0.042 0.000 0.715 372 K HN 0.166 nan 8.250 nan 0.000 0.437 373 E N 0.087 120.309 120.200 0.038 0.000 2.204 373 E HA -0.172 4.184 4.350 0.011 0.000 0.194 373 E C 1.572 178.167 176.600 -0.008 0.000 0.989 373 E CA 0.688 57.093 56.400 0.009 0.000 0.824 373 E CB -0.127 29.577 29.700 0.006 0.000 0.756 373 E HN 0.476 nan 8.360 nan 0.000 0.477 374 W N 0.731 121.920 121.300 -0.186 0.000 2.494 374 W HA 0.021 4.687 4.660 0.010 0.000 0.286 374 W C 1.593 177.990 176.519 -0.203 0.000 1.218 374 W CA 0.567 57.748 57.345 -0.273 0.000 1.313 374 W CB -0.174 29.048 29.460 -0.396 0.000 1.105 374 W HN 0.018 nan 8.180 nan 0.000 0.561 375 L N 0.419 121.753 121.223 0.185 0.000 2.313 375 L HA -0.141 4.206 4.340 0.011 0.000 0.214 375 L C 2.327 179.222 176.870 0.042 0.000 1.119 375 L CA 1.204 56.142 54.840 0.165 0.000 0.809 375 L CB -0.741 41.415 42.059 0.160 0.000 0.933 375 L HN -0.188 nan 8.230 nan 0.000 0.449 376 T N -0.393 114.158 114.554 -0.005 0.000 2.777 376 T HA -0.146 4.211 4.350 0.011 0.000 0.266 376 T C 1.961 176.610 174.700 -0.085 0.000 1.040 376 T CA 1.341 63.420 62.100 -0.034 0.000 1.141 376 T CB -0.023 68.825 68.868 -0.034 0.000 0.868 376 T HN 0.371 nan 8.240 nan 0.000 0.444 377 R N 0.046 120.441 120.500 -0.173 0.000 2.175 377 R HA 0.346 4.693 4.340 0.011 0.000 0.202 377 R C 0.575 176.687 176.300 -0.312 0.000 1.018 377 R CA 0.566 56.524 56.100 -0.236 0.000 1.029 377 R CB 0.415 30.533 30.300 -0.303 0.000 0.959 377 R HN 0.307 nan 8.270 nan 0.000 0.480 378 I N 2.737 123.041 120.570 -0.444 0.000 2.862 378 I HA 0.185 4.361 4.170 0.011 0.000 0.285 378 I C -1.923 174.150 176.117 -0.073 0.000 1.339 378 I CA -1.637 59.365 61.300 -0.497 0.000 1.002 378 I CB 1.889 39.154 38.000 -1.225 0.000 1.618 378 I HN -0.116 nan 8.210 nan 0.000 0.593 379 P HA -0.082 nan 4.420 nan 0.000 0.223 379 P C 0.085 177.497 177.300 0.187 0.000 1.151 379 P CA 1.162 64.348 63.100 0.143 0.000 0.787 379 P CB 0.333 32.069 31.700 0.060 0.000 0.788 380 D N -0.334 120.179 120.400 0.189 0.000 2.696 380 D HA 0.474 5.121 4.640 0.011 0.000 0.251 380 D C -1.056 175.416 176.300 0.287 0.000 1.188 380 D CA -0.780 53.285 54.000 0.108 0.000 0.876 380 D CB 1.033 41.871 40.800 0.063 0.000 1.334 380 D HN -0.091 nan 8.370 nan 0.000 0.540 381 F N 0.523 120.533 119.950 0.100 0.000 2.693 381 F HA 0.790 5.324 4.527 0.011 0.000 0.309 381 F C -1.137 174.735 175.800 0.121 0.000 1.129 381 F CA -0.881 57.236 58.000 0.195 0.000 0.948 381 F CB 1.194 40.321 39.000 0.212 0.000 1.315 381 F HN 0.171 nan 8.300 nan 0.000 0.447 382 S N 1.030 116.897 115.700 0.277 0.000 2.732 382 S HA 0.692 5.169 4.470 0.011 0.000 0.293 382 S C -1.056 173.650 174.600 0.176 0.000 1.159 382 S CA -0.822 57.445 58.200 0.112 0.000 0.847 382 S CB 1.746 64.989 63.200 0.072 0.000 1.169 382 S HN 0.564 nan 8.310 nan 0.000 0.501 383 I N 1.916 122.536 120.570 0.083 0.000 2.519 383 I HA 0.290 4.467 4.170 0.011 0.000 0.287 383 I C 0.934 177.095 176.117 0.074 0.000 1.047 383 I CA -0.523 60.825 61.300 0.080 0.000 1.381 383 I CB 0.338 38.361 38.000 0.037 0.000 1.417 383 I HN 0.784 nan 8.210 nan 0.000 0.540 384 A N 8.444 131.309 122.820 0.076 0.000 2.566 384 A HA 0.238 4.565 4.320 0.011 0.000 0.245 384 A C -2.119 175.486 177.584 0.034 0.000 1.056 384 A CA -0.645 51.423 52.037 0.051 0.000 0.757 384 A CB -1.010 18.017 19.000 0.044 0.000 0.979 384 A HN 0.487 nan 8.150 nan 0.000 0.508 385 P HA 0.256 nan 4.420 nan 0.000 0.262 385 P C 1.193 178.502 177.300 0.015 0.000 1.182 385 P CA 1.646 64.756 63.100 0.017 0.000 0.761 385 P CB 0.683 32.390 31.700 0.012 0.000 0.795 386 G N 2.307 111.115 108.800 0.013 0.000 2.358 386 G HA2 -0.234 3.732 3.960 0.011 0.000 0.224 386 G HA3 -0.234 3.732 3.960 0.011 0.000 0.224 386 G C 0.461 175.370 174.900 0.015 0.000 1.073 386 G CA -0.034 45.073 45.100 0.012 0.000 0.635 386 G HN 0.846 nan 8.290 nan 0.000 0.509 387 A N 1.056 123.888 122.820 0.020 0.000 2.566 387 A HA 0.458 4.784 4.320 0.011 0.000 0.245 387 A C 0.569 178.164 177.584 0.018 0.000 1.056 387 A CA 0.942 52.992 52.037 0.023 0.000 0.757 387 A CB 0.138 19.158 19.000 0.032 0.000 0.979 387 A HN 0.429 nan 8.150 nan 0.000 0.508 388 Q N 2.855 122.665 119.800 0.017 0.000 2.509 388 Q HA 0.244 4.590 4.340 0.011 0.000 0.230 388 Q C -0.228 175.779 176.000 0.011 0.000 1.089 388 Q CA -0.419 55.390 55.803 0.010 0.000 0.901 388 Q CB 0.522 29.266 28.738 0.009 0.000 1.208 388 Q HN 0.631 nan 8.270 nan 0.000 0.529 389 I N 1.932 122.507 120.570 0.008 0.000 2.683 389 I HA -0.041 4.136 4.170 0.011 0.000 0.286 389 I C 0.720 176.831 176.117 -0.010 0.000 1.175 389 I CA 0.519 61.830 61.300 0.017 0.000 1.429 389 I CB -0.161 37.859 38.000 0.032 0.000 1.371 389 I HN 0.330 nan 8.210 nan 0.000 0.569 390 Q N 5.822 125.647 119.800 0.042 0.000 2.333 390 Q HA 0.447 4.793 4.340 0.011 0.000 0.267 390 Q C -0.807 175.307 176.000 0.191 0.000 1.012 390 Q CA -0.593 55.244 55.803 0.057 0.000 0.824 390 Q CB 2.286 31.063 28.738 0.065 0.000 1.290 390 Q HN 0.596 nan 8.270 nan 0.000 0.449 391 H N 0.894 120.029 119.070 0.109 0.000 2.508 391 H HA 0.448 5.011 4.556 0.011 0.000 0.344 391 H C -0.408 175.004 175.328 0.140 0.000 1.192 391 H CA -0.984 55.155 56.048 0.151 0.000 1.290 391 H CB 1.491 31.423 29.762 0.283 0.000 1.571 391 H HN 0.440 nan 8.280 nan 0.000 0.555 392 K N 0.353 120.920 120.400 0.278 0.000 2.375 392 K HA 0.573 4.900 4.320 0.011 0.000 0.249 392 K C -1.142 175.606 176.600 0.246 0.000 0.942 392 K CA -0.918 55.496 56.287 0.211 0.000 0.806 392 K CB 2.576 35.162 32.500 0.144 0.000 1.227 392 K HN 0.383 nan 8.250 nan 0.000 0.430 393 S N 0.394 116.240 115.700 0.244 0.000 2.566 393 S HA 0.900 5.377 4.470 0.011 0.000 0.298 393 S C -0.493 174.248 174.600 0.236 0.000 1.083 393 S CA 0.180 58.553 58.200 0.289 0.000 0.978 393 S CB 1.548 64.962 63.200 0.357 0.000 1.073 393 S HN 1.030 nan 8.310 nan 0.000 0.491 394 G N 2.373 111.274 108.800 0.168 0.000 2.435 394 G HA2 0.202 4.168 3.960 0.011 0.000 0.228 394 G HA3 0.202 4.168 3.960 0.011 0.000 0.228 394 G C 0.277 175.117 174.900 -0.100 0.000 1.198 394 G CA -0.253 44.850 45.100 0.005 0.000 0.948 394 G HN 0.558 nan 8.290 nan 0.000 0.487 395 I N 0.218 120.718 120.570 -0.116 0.000 2.208 395 I HA -0.009 4.167 4.170 0.011 0.000 0.245 395 I C 0.840 176.862 176.117 -0.159 0.000 1.097 395 I CA 1.607 62.762 61.300 -0.241 0.000 1.363 395 I CB -0.807 36.925 38.000 -0.448 0.000 1.051 395 I HN 0.031 nan 8.210 nan 0.000 0.413 396 V N 0.557 120.440 119.914 -0.052 0.000 2.588 396 V HA 0.323 4.449 4.120 0.011 0.000 0.304 396 V C 0.054 176.176 176.094 0.045 0.000 1.042 396 V CA -0.601 61.688 62.300 -0.018 0.000 0.877 396 V CB 1.904 33.741 31.823 0.024 0.000 0.996 396 V HN 0.084 nan 8.190 nan 0.000 0.425 397 S N 1.960 117.698 115.700 0.064 0.000 2.687 397 S HA 0.933 5.410 4.470 0.011 0.000 0.283 397 S C 0.380 175.137 174.600 0.262 0.000 1.170 397 S CA 0.060 58.363 58.200 0.172 0.000 1.008 397 S CB 1.845 65.141 63.200 0.160 0.000 1.026 397 S HN 1.217 nan 8.310 nan 0.000 0.541 398 G N -0.464 108.461 108.800 0.207 0.000 2.619 398 G HA2 0.554 4.520 3.960 0.011 0.000 0.305 398 G HA3 0.554 4.520 3.960 0.011 0.000 0.305 398 G C -1.877 172.854 174.900 -0.281 0.000 1.330 398 G CA -0.481 44.555 45.100 -0.108 0.000 0.789 398 G HN 0.622 nan 8.290 nan 0.000 0.487 399 V N 0.662 120.323 119.914 -0.421 0.000 2.459 399 V HA 0.330 4.457 4.120 0.011 0.000 0.295 399 V C 1.093 177.153 176.094 -0.057 0.000 1.029 399 V CA -0.337 61.822 62.300 -0.236 0.000 0.874 399 V CB 1.571 33.167 31.823 -0.378 0.000 0.985 399 V HN 0.772 nan 8.190 nan 0.000 0.438 400 Q N 3.514 123.335 119.800 0.034 0.000 2.083 400 Q HA 0.204 4.551 4.340 0.011 0.000 0.198 400 Q C 0.472 176.492 176.000 0.034 0.000 0.969 400 Q CA 1.580 57.407 55.803 0.041 0.000 0.838 400 Q CB 0.216 28.991 28.738 0.060 0.000 0.900 400 Q HN 0.980 nan 8.270 nan 0.000 0.436 401 A N -0.628 122.218 122.820 0.042 0.000 2.577 401 A HA 0.575 4.902 4.320 0.011 0.000 0.297 401 A C -2.039 175.582 177.584 0.063 0.000 1.060 401 A CA -0.623 51.445 52.037 0.052 0.000 0.697 401 A CB 1.101 20.132 19.000 0.051 0.000 1.281 401 A HN 0.154 nan 8.150 nan 0.000 0.402 402 L N 3.432 124.711 121.223 0.092 0.000 2.490 402 L HA 0.533 4.880 4.340 0.011 0.000 0.256 402 L C -2.628 174.324 176.870 0.137 0.000 1.089 402 L CA -1.384 53.515 54.840 0.098 0.000 0.916 402 L CB 1.956 44.067 42.059 0.086 0.000 1.188 402 L HN 0.450 nan 8.230 nan 0.000 0.476 403 P HA 0.256 nan 4.420 nan 0.000 0.281 403 P C -0.966 176.424 177.300 0.149 0.000 1.286 403 P CA -0.004 63.170 63.100 0.123 0.000 0.772 403 P CB 0.930 32.678 31.700 0.080 0.000 0.862 404 L N 4.076 125.435 121.223 0.227 0.000 2.334 404 L HA 0.726 5.072 4.340 0.011 0.000 0.272 404 L C 0.493 177.539 176.870 0.295 0.000 1.020 404 L CA -1.239 53.797 54.840 0.328 0.000 0.812 404 L CB 2.051 44.390 42.059 0.467 0.000 1.264 404 L HN 0.206 nan 8.230 nan 0.000 0.439 405 V N -1.238 118.878 119.914 0.337 0.000 2.925 405 V HA 0.770 4.897 4.120 0.011 0.000 0.311 405 V C -1.499 174.851 176.094 0.425 0.000 1.104 405 V CA -0.627 61.755 62.300 0.136 0.000 0.954 405 V CB 1.556 33.403 31.823 0.040 0.000 1.022 405 V HN 0.974 nan 8.190 nan 0.000 0.427 406 W N 1.008 122.378 121.300 0.117 0.000 3.066 406 W HA 0.773 5.440 4.660 0.010 0.000 0.330 406 W C -1.571 174.984 176.519 0.061 0.000 1.253 406 W CA -0.729 56.684 57.345 0.113 0.000 1.187 406 W CB 1.074 30.625 29.460 0.150 0.000 1.434 406 W HN 0.649 nan 8.180 nan 0.000 0.572 407 D N 1.973 122.543 120.400 0.283 0.000 2.313 407 D HA 0.346 4.993 4.640 0.011 0.000 0.239 407 D C -1.391 175.049 176.300 0.233 0.000 1.142 407 D CA -2.555 51.531 54.000 0.143 0.000 0.847 407 D CB 1.891 42.757 40.800 0.111 0.000 1.082 407 D HN 0.025 nan 8.370 nan 0.000 0.480 408 P HA -0.143 nan 4.420 nan 0.000 0.217 408 P C 0.978 178.355 177.300 0.128 0.000 1.148 408 P CA 1.303 64.509 63.100 0.177 0.000 0.828 408 P CB 0.124 31.864 31.700 0.067 0.000 0.783 409 A N -0.450 122.423 122.820 0.087 0.000 2.070 409 A HA -0.151 4.175 4.320 0.011 0.000 0.220 409 A C 2.017 179.642 177.584 0.068 0.000 1.159 409 A CA 2.192 54.266 52.037 0.062 0.000 0.656 409 A CB -1.728 17.299 19.000 0.044 0.000 0.800 409 A HN 0.374 nan 8.150 nan 0.000 0.453 410 T N -2.604 112.008 114.554 0.097 0.000 3.107 410 T HA 0.151 4.508 4.350 0.011 0.000 0.249 410 T C 0.950 175.685 174.700 0.059 0.000 1.096 410 T CA 0.717 62.864 62.100 0.079 0.000 1.012 410 T CB -0.800 68.127 68.868 0.098 0.000 0.977 410 T HN 0.562 nan 8.240 nan 0.000 0.527 411 T N -0.232 114.359 114.554 0.062 0.000 2.810 411 T HA 0.626 4.982 4.350 0.011 0.000 0.277 411 T C -0.605 174.086 174.700 -0.015 0.000 0.973 411 T CA -0.770 61.330 62.100 -0.001 0.000 0.949 411 T CB 1.429 70.297 68.868 0.001 0.000 1.075 411 T HN 0.235 nan 8.240 nan 0.000 0.537 412 K N -0.294 120.074 120.400 -0.052 0.000 2.553 412 K HA 0.641 4.968 4.320 0.011 0.000 0.250 412 K C -0.933 175.632 176.600 -0.058 0.000 0.953 412 K CA -0.412 55.849 56.287 -0.043 0.000 0.800 412 K CB 1.796 34.272 32.500 -0.040 0.000 1.243 412 K HN 0.979 nan 8.250 nan 0.000 0.435 413 A N 2.932 125.729 122.820 -0.038 0.000 2.363 413 A HA 0.685 5.012 4.320 0.011 0.000 0.270 413 A C -0.690 176.873 177.584 -0.035 0.000 1.121 413 A CA -0.255 51.758 52.037 -0.039 0.000 0.800 413 A CB 0.576 19.562 19.000 -0.023 0.000 1.052 413 A HN 0.499 nan 8.150 nan 0.000 0.493 414 V N 0.000 119.891 119.914 -0.039 0.000 2.409 414 V HA 0.000 4.127 4.120 0.011 0.000 0.244 414 V CA 0.000 62.282 62.300 -0.029 0.000 1.235 414 V CB 0.000 31.803 31.823 -0.033 0.000 1.184 414 V HN 0.000 nan 8.190 nan 0.000 0.556