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 2rb9_1_A DATA FIRST_RESID 15 DATA SEQUENCE MQQLINSLFM EAFANPWLAE QEDQARLDLA QLVAEGDRLA FSTDSYVIDP DATA SEQUENCE LFFPGGNIGK LAICGTANDV AVSGAIPRYL SCGFILEEGL PMETLKAVVT DATA SEQUENCE SMAETARTAG IAIVTGDTKV VQRGAADKLF INTAGMGAIP TNIHWGAQTL DATA SEQUENCE TAGDILLVSG TLGDHGATIL NLREQLGLDG ELVSDCAVLT PLIQTLRDIP DATA SEQUENCE GVKALRDATR GGVNAVVHEF AAACGCGIEI SESALPVKPA VRGVCELLGL DATA SEQUENCE DALNFANEGK LVIAVERNAA EQVLAALHSH PLGKDAALIG EVVERKGVRL DATA SEQUENCE AGLYGVKRTL DLPHAEPLPR IC 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 15 M HA 0.000 nan 4.480 nan 0.000 0.227 15 M C 0.000 176.292 176.300 -0.013 0.000 1.140 15 M CA 0.000 55.293 55.300 -0.012 0.000 0.988 15 M CB 0.000 32.595 32.600 -0.009 0.000 1.302 16 Q N 0.958 120.752 119.800 -0.009 0.000 2.135 16 Q HA -0.147 4.193 4.340 0.000 0.000 0.204 16 Q C 1.759 177.753 176.000 -0.010 0.000 0.981 16 Q CA 2.930 58.728 55.803 -0.009 0.000 0.856 16 Q CB -0.069 28.666 28.738 -0.005 0.000 0.902 16 Q HN 0.757 nan 8.270 nan 0.000 0.425 17 Q N -0.910 118.886 119.800 -0.007 0.000 2.172 17 Q HA -0.076 4.264 4.340 0.000 0.000 0.200 17 Q C 1.878 177.875 176.000 -0.005 0.000 0.964 17 Q CA 0.965 56.766 55.803 -0.004 0.000 0.855 17 Q CB 0.030 28.766 28.738 -0.003 0.000 0.918 17 Q HN 0.457 nan 8.270 nan 0.000 0.444 18 L N 0.035 121.252 121.223 -0.011 0.000 2.056 18 L HA -0.169 4.171 4.340 0.000 0.000 0.207 18 L C 2.233 179.089 176.870 -0.023 0.000 1.078 18 L CA 0.829 55.659 54.840 -0.017 0.000 0.749 18 L CB -0.311 41.735 42.059 -0.021 0.000 0.901 18 L HN 0.275 nan 8.230 nan 0.000 0.433 19 I N -0.074 120.480 120.570 -0.026 0.000 2.252 19 I HA -0.257 3.913 4.170 0.000 0.000 0.245 19 I C 2.165 178.279 176.117 -0.005 0.000 1.102 19 I CA 1.027 62.304 61.300 -0.039 0.000 1.385 19 I CB -0.441 37.531 38.000 -0.046 0.000 1.064 19 I HN 0.318 nan 8.210 nan 0.000 0.414 20 N N 0.514 119.218 118.700 0.005 0.000 2.188 20 N HA -0.119 4.621 4.740 0.000 0.000 0.184 20 N C 2.029 177.584 175.510 0.075 0.000 1.018 20 N CA 1.327 54.395 53.050 0.030 0.000 0.858 20 N CB -0.345 38.142 38.487 -0.000 0.000 0.989 20 N HN 0.215 nan 8.380 nan 0.000 0.426 21 S N 1.198 116.920 115.700 0.037 0.000 2.368 21 S HA -0.070 4.400 4.470 0.000 0.000 0.225 21 S C 1.912 176.521 174.600 0.016 0.000 1.030 21 S CA 0.466 58.684 58.200 0.030 0.000 0.999 21 S CB -0.298 62.906 63.200 0.007 0.000 0.844 21 S HN 0.208 nan 8.310 nan 0.000 0.459 22 L N 1.038 122.253 121.223 -0.014 0.000 2.012 22 L HA -0.039 4.301 4.340 0.000 0.000 0.210 22 L C 1.907 178.699 176.870 -0.129 0.000 1.073 22 L CA 1.707 56.499 54.840 -0.080 0.000 0.748 22 L CB -0.893 41.100 42.059 -0.110 0.000 0.891 22 L HN 0.288 nan 8.230 nan 0.000 0.431 23 F N -0.528 119.303 119.950 -0.198 0.000 2.069 23 F HA -0.301 4.226 4.527 0.000 0.000 0.298 23 F C 2.333 178.073 175.800 -0.101 0.000 1.113 23 F CA 2.078 59.968 58.000 -0.182 0.000 1.214 23 F CB -0.219 38.812 39.000 0.050 0.000 0.978 23 F HN 0.072 nan 8.300 nan 0.000 0.474 24 M N -0.137 119.644 119.600 0.301 0.000 2.117 24 M HA -0.181 4.299 4.480 0.000 0.000 0.262 24 M C 2.073 178.417 176.300 0.074 0.000 1.065 24 M CA 1.581 57.024 55.300 0.239 0.000 1.114 24 M CB -1.293 31.425 32.600 0.198 0.000 1.361 24 M HN 0.169 nan 8.290 nan 0.000 0.408 25 E N 0.489 120.688 120.200 -0.003 0.000 2.047 25 E HA -0.048 4.302 4.350 0.000 0.000 0.191 25 E C 2.133 178.678 176.600 -0.092 0.000 0.987 25 E CA 1.627 58.005 56.400 -0.036 0.000 0.799 25 E CB -0.259 29.414 29.700 -0.045 0.000 0.752 25 E HN 0.478 nan 8.360 nan 0.000 0.449 26 A N 0.048 122.724 122.820 -0.240 0.000 1.902 26 A HA -0.137 4.183 4.320 0.000 0.000 0.217 26 A C 1.478 178.934 177.584 -0.214 0.000 1.181 26 A CA 1.244 53.074 52.037 -0.346 0.000 0.623 26 A CB -0.474 18.120 19.000 -0.676 0.000 0.818 26 A HN 0.256 nan 8.150 nan 0.000 0.443 27 F N -0.033 119.839 119.950 -0.131 0.000 2.727 27 F HA 0.480 5.007 4.527 0.000 0.000 0.302 27 F C 1.435 177.229 175.800 -0.009 0.000 1.097 27 F CA -0.887 57.035 58.000 -0.130 0.000 1.330 27 F CB -1.017 37.773 39.000 -0.349 0.000 1.084 27 F HN 0.169 nan 8.300 nan 0.000 0.578 28 A N 2.225 125.139 122.820 0.155 0.000 2.592 28 A HA 0.207 4.527 4.320 0.000 0.000 0.250 28 A C 0.357 178.034 177.584 0.156 0.000 1.017 28 A CA 0.701 52.822 52.037 0.141 0.000 0.794 28 A CB -1.095 17.954 19.000 0.082 0.000 0.917 28 A HN 0.671 nan 8.150 nan 0.000 0.515 29 N N 1.046 119.852 118.700 0.176 0.000 2.927 29 N HA 0.586 5.326 4.740 0.000 0.000 0.248 29 N C -2.484 173.089 175.510 0.105 0.000 1.443 29 N CA -1.283 51.879 53.050 0.186 0.000 0.870 29 N CB 1.101 39.799 38.487 0.352 0.000 1.444 29 N HN 0.084 nan 8.380 nan 0.000 0.519 30 P HA -0.092 nan 4.420 nan 0.000 0.222 30 P C 0.248 177.381 177.300 -0.278 0.000 1.147 30 P CA 1.228 64.157 63.100 -0.284 0.000 0.790 30 P CB 0.079 31.436 31.700 -0.572 0.000 0.780 31 W N -0.922 120.407 121.300 0.048 0.000 2.523 31 W HA 0.098 4.758 4.660 0.000 0.000 0.278 31 W C 1.920 178.465 176.519 0.044 0.000 1.236 31 W CA -0.122 57.236 57.345 0.021 0.000 1.306 31 W CB -0.798 28.653 29.460 -0.015 0.000 1.101 31 W HN -0.038 nan 8.180 nan 0.000 0.577 32 L N 0.992 122.399 121.223 0.307 0.000 2.162 32 L HA 0.277 4.617 4.340 0.000 0.000 0.205 32 L C 1.410 178.385 176.870 0.174 0.000 1.086 32 L CA 0.935 55.927 54.840 0.253 0.000 0.778 32 L CB -1.126 41.116 42.059 0.304 0.000 0.928 32 L HN -0.238 nan 8.230 nan 0.000 0.446 33 A N -0.273 122.623 122.820 0.127 0.000 2.462 33 A HA 0.285 4.605 4.320 0.000 0.000 0.243 33 A C 1.008 178.622 177.584 0.049 0.000 1.076 33 A CA 0.460 52.544 52.037 0.077 0.000 0.773 33 A CB 0.115 19.141 19.000 0.043 0.000 1.010 33 A HN 0.442 nan 8.150 nan 0.000 0.493 34 E N -0.536 119.689 120.200 0.043 0.000 3.547 34 E HA -0.256 4.094 4.350 0.000 0.000 0.300 34 E C 0.403 177.023 176.600 0.035 0.000 0.857 34 E CA 1.802 58.218 56.400 0.028 0.000 1.039 34 E CB -1.966 27.738 29.700 0.007 0.000 1.524 34 E HN 0.906 nan 8.360 nan 0.000 0.457 35 Q N 0.249 120.082 119.800 0.056 0.000 2.392 35 Q HA 0.093 4.433 4.340 0.000 0.000 0.262 35 Q C 0.670 176.699 176.000 0.047 0.000 1.003 35 Q CA 0.497 56.337 55.803 0.062 0.000 0.888 35 Q CB 0.624 29.420 28.738 0.096 0.000 1.260 35 Q HN 0.355 nan 8.270 nan 0.000 0.435 36 E N 2.873 123.096 120.200 0.037 0.000 3.268 36 E HA 0.031 4.381 4.350 0.000 0.000 0.447 36 E C 0.186 176.802 176.600 0.026 0.000 0.300 36 E CA -0.496 55.920 56.400 0.027 0.000 2.603 36 E CB 0.063 29.775 29.700 0.019 0.000 2.252 36 E HN 0.656 nan 8.360 nan 0.000 0.437 37 D N 0.666 121.078 120.400 0.019 0.000 2.340 37 D HA -0.013 4.627 4.640 0.000 0.000 0.220 37 D C 0.220 176.530 176.300 0.018 0.000 1.039 37 D CA 0.559 54.568 54.000 0.015 0.000 0.866 37 D CB 0.404 41.210 40.800 0.010 0.000 0.913 37 D HN 0.206 nan 8.370 nan 0.000 0.523 38 Q N -0.234 119.579 119.800 0.022 0.000 2.472 38 Q HA 0.551 4.891 4.340 0.000 0.000 0.281 38 Q C -1.473 174.545 176.000 0.031 0.000 0.997 38 Q CA -0.999 54.815 55.803 0.019 0.000 0.828 38 Q CB 1.298 30.038 28.738 0.003 0.000 1.443 38 Q HN -0.155 nan 8.270 nan 0.000 0.390 39 A N 1.941 124.777 122.820 0.027 0.000 2.332 39 A HA 0.712 5.032 4.320 0.000 0.000 0.258 39 A C -0.405 177.183 177.584 0.007 0.000 1.087 39 A CA -0.442 51.618 52.037 0.040 0.000 0.802 39 A CB 0.447 19.451 19.000 0.006 0.000 1.042 39 A HN 0.630 nan 8.150 nan 0.000 0.489 40 R N 0.629 121.160 120.500 0.052 0.000 2.473 40 R HA 0.478 4.818 4.340 0.000 0.000 0.303 40 R C -1.612 174.722 176.300 0.056 0.000 1.002 40 R CA -0.218 55.899 56.100 0.028 0.000 0.884 40 R CB 1.358 31.682 30.300 0.041 0.000 1.173 40 R HN 0.635 nan 8.270 nan 0.000 0.464 41 L N 1.679 122.856 121.223 -0.077 0.000 2.329 41 L HA 0.349 4.689 4.340 0.000 0.000 0.279 41 L C 0.081 176.936 176.870 -0.025 0.000 1.014 41 L CA -1.024 53.712 54.840 -0.174 0.000 0.814 41 L CB 1.575 43.327 42.059 -0.512 0.000 1.257 41 L HN 0.442 nan 8.230 nan 0.000 0.424 42 D N 2.675 123.124 120.400 0.083 0.000 2.389 42 D HA 0.032 4.672 4.640 0.000 0.000 0.263 42 D C 0.723 177.063 176.300 0.067 0.000 1.255 42 D CA 0.397 54.454 54.000 0.096 0.000 0.914 42 D CB 1.182 42.075 40.800 0.155 0.000 1.116 42 D HN 0.483 nan 8.370 nan 0.000 0.502 43 L N 3.756 125.000 121.223 0.034 0.000 2.179 43 L HA -0.072 4.268 4.340 0.000 0.000 0.208 43 L C 2.446 179.333 176.870 0.028 0.000 1.096 43 L CA 0.804 55.657 54.840 0.022 0.000 0.779 43 L CB -0.121 41.939 42.059 0.001 0.000 0.922 43 L HN 0.496 nan 8.230 nan 0.000 0.443 44 A N -0.616 122.223 122.820 0.032 0.000 1.933 44 A HA -0.261 4.059 4.320 0.000 0.000 0.218 44 A C 2.186 179.792 177.584 0.036 0.000 1.175 44 A CA 1.509 53.563 52.037 0.029 0.000 0.628 44 A CB -0.403 18.614 19.000 0.028 0.000 0.814 44 A HN 0.451 nan 8.150 nan 0.000 0.444 45 Q N -0.671 119.164 119.800 0.058 0.000 2.084 45 Q HA -0.115 4.225 4.340 0.000 0.000 0.202 45 Q C 2.127 178.157 176.000 0.049 0.000 0.978 45 Q CA 1.433 57.275 55.803 0.066 0.000 0.844 45 Q CB -0.277 28.528 28.738 0.111 0.000 0.898 45 Q HN 0.712 nan 8.270 nan 0.000 0.426 46 L N -0.358 120.899 121.223 0.056 0.000 2.027 46 L HA -0.171 4.169 4.340 0.000 0.000 0.206 46 L C 2.344 179.218 176.870 0.007 0.000 1.074 46 L CA 0.754 55.614 54.840 0.033 0.000 0.745 46 L CB -0.432 41.655 42.059 0.046 0.000 0.898 46 L HN 0.060 nan 8.230 nan 0.000 0.433 47 V N 0.109 120.027 119.914 0.007 0.000 2.594 47 V HA -0.261 3.859 4.120 0.000 0.000 0.253 47 V C 2.649 178.739 176.094 -0.006 0.000 1.069 47 V CA 1.637 63.935 62.300 -0.003 0.000 1.082 47 V CB -0.848 30.974 31.823 -0.000 0.000 0.680 47 V HN 0.480 nan 8.190 nan 0.000 0.469 48 A N -0.849 121.971 122.820 0.000 0.000 2.014 48 A HA -0.163 4.157 4.320 0.000 0.000 0.218 48 A C 2.210 179.786 177.584 -0.013 0.000 1.163 48 A CA 1.421 53.456 52.037 -0.003 0.000 0.652 48 A CB -0.285 18.719 19.000 0.007 0.000 0.808 48 A HN 0.597 nan 8.150 nan 0.000 0.449 49 E N -1.183 119.006 120.200 -0.018 0.000 2.170 49 E HA 0.250 4.600 4.350 0.000 0.000 0.191 49 E C 0.912 177.480 176.600 -0.053 0.000 0.981 49 E CA 0.504 56.883 56.400 -0.035 0.000 0.830 49 E CB 0.203 29.880 29.700 -0.039 0.000 0.775 49 E HN 0.566 nan 8.360 nan 0.000 0.470 50 G N 0.447 109.218 108.800 -0.048 0.000 2.506 50 G HA2 0.055 4.015 3.960 0.000 0.000 0.292 50 G HA3 0.055 4.015 3.960 0.000 0.000 0.292 50 G C -0.922 173.948 174.900 -0.049 0.000 1.425 50 G CA -0.161 44.899 45.100 -0.066 0.000 0.788 50 G HN 0.046 nan 8.290 nan 0.000 0.490 51 D N -1.261 119.106 120.400 -0.056 0.000 2.389 51 D HA 0.117 4.757 4.640 0.000 0.000 0.206 51 D C 0.759 177.040 176.300 -0.031 0.000 1.055 51 D CA 0.213 54.192 54.000 -0.035 0.000 0.856 51 D CB 0.630 41.415 40.800 -0.025 0.000 0.957 51 D HN 0.335 nan 8.370 nan 0.000 0.509 52 R N -0.098 120.375 120.500 -0.045 0.000 2.670 52 R HA 0.539 4.880 4.340 0.000 0.000 0.289 52 R C -1.313 174.971 176.300 -0.027 0.000 0.965 52 R CA -0.987 55.094 56.100 -0.031 0.000 0.899 52 R CB 2.283 32.562 30.300 -0.035 0.000 1.173 52 R HN -0.035 nan 8.270 nan 0.000 0.456 53 L N 2.340 123.558 121.223 -0.008 0.000 2.257 53 L HA 0.510 4.850 4.340 0.000 0.000 0.290 53 L C -0.445 176.453 176.870 0.046 0.000 1.044 53 L CA -0.060 54.784 54.840 0.006 0.000 0.810 53 L CB 1.241 43.294 42.059 -0.010 0.000 1.193 53 L HN 0.817 nan 8.230 nan 0.000 0.425 54 A N 5.003 127.852 122.820 0.049 0.000 2.409 54 A HA 0.500 4.820 4.320 0.000 0.000 0.262 54 A C -0.974 176.722 177.584 0.187 0.000 1.113 54 A CA -0.092 51.996 52.037 0.085 0.000 0.790 54 A CB -0.089 18.935 19.000 0.040 0.000 1.046 54 A HN 0.628 nan 8.150 nan 0.000 0.496 55 F N 2.340 122.286 119.950 -0.007 0.000 2.585 55 F HA 0.606 5.133 4.527 0.000 0.000 0.319 55 F C -0.335 175.463 175.800 -0.003 0.000 1.165 55 F CA -0.437 57.560 58.000 -0.005 0.000 0.949 55 F CB 1.727 40.725 39.000 -0.004 0.000 1.218 55 F HN 0.596 nan 8.300 nan 0.000 0.453 56 S N 3.788 119.263 115.700 -0.375 0.000 2.627 56 S HA 0.843 5.313 4.470 0.000 0.000 0.283 56 S C -1.332 172.998 174.600 -0.451 0.000 1.127 56 S CA -0.302 57.654 58.200 -0.406 0.000 0.863 56 S CB 2.030 65.133 63.200 -0.161 0.000 1.121 56 S HN 0.907 nan 8.310 nan 0.000 0.479 57 T N 1.397 115.745 114.554 -0.344 0.000 2.916 57 T HA 0.666 5.016 4.350 0.000 0.000 0.305 57 T C -2.258 172.337 174.700 -0.175 0.000 1.119 57 T CA -0.421 61.539 62.100 -0.233 0.000 1.008 57 T CB 1.488 70.206 68.868 -0.250 0.000 1.129 57 T HN 0.648 nan 8.240 nan 0.000 0.480 58 D N 0.879 121.194 120.400 -0.143 0.000 2.859 58 D HA 0.577 5.217 4.640 0.000 0.000 0.223 58 D C -1.130 174.949 176.300 -0.369 0.000 1.218 58 D CA -0.245 53.579 54.000 -0.293 0.000 0.850 58 D CB 2.263 42.842 40.800 -0.368 0.000 1.656 58 D HN 0.414 nan 8.370 nan 0.000 0.484 59 S N 0.832 116.246 115.700 -0.477 0.000 2.608 59 S HA 0.606 5.076 4.470 0.000 0.000 0.291 59 S C -1.205 173.007 174.600 -0.646 0.000 1.146 59 S CA -0.550 57.433 58.200 -0.362 0.000 1.043 59 S CB 0.626 63.699 63.200 -0.213 0.000 1.037 59 S HN 0.296 nan 8.310 nan 0.000 0.520 60 Y N 0.489 120.765 120.300 -0.041 0.000 2.326 60 Y HA 0.438 4.988 4.550 0.000 0.000 0.329 60 Y C 0.514 176.440 175.900 0.043 0.000 0.973 60 Y CA -0.900 57.196 58.100 -0.006 0.000 1.162 60 Y CB 1.421 39.889 38.460 0.015 0.000 1.147 60 Y HN 0.423 nan 8.280 nan 0.000 0.456 61 V N 1.304 121.276 119.914 0.098 0.000 3.111 61 V HA 0.383 4.503 4.120 0.000 0.000 0.343 61 V C 0.200 176.391 176.094 0.162 0.000 1.417 61 V CA -0.508 61.842 62.300 0.083 0.000 1.142 61 V CB -0.442 31.200 31.823 -0.302 0.000 1.114 61 V HN 0.733 nan 8.190 nan 0.000 0.520 62 I N 2.313 122.992 120.570 0.182 0.000 2.845 62 I HA 0.228 4.398 4.170 0.000 0.000 0.296 62 I C -0.132 176.083 176.117 0.164 0.000 1.216 62 I CA 0.917 62.305 61.300 0.147 0.000 1.438 62 I CB 0.688 38.787 38.000 0.165 0.000 1.342 62 I HN 0.541 nan 8.210 nan 0.000 0.577 63 D N 9.050 129.513 120.400 0.106 0.000 2.696 63 D HA 0.501 5.141 4.640 0.000 0.000 0.251 63 D C -2.658 173.683 176.300 0.067 0.000 1.188 63 D CA -1.766 52.301 54.000 0.112 0.000 0.876 63 D CB 1.907 42.768 40.800 0.101 0.000 1.334 63 D HN 0.138 nan 8.370 nan 0.000 0.540 64 P HA 0.204 nan 4.420 nan 0.000 0.278 64 P C 0.988 178.449 177.300 0.267 0.000 1.266 64 P CA -0.568 62.643 63.100 0.184 0.000 0.807 64 P CB 1.380 33.195 31.700 0.191 0.000 1.094 65 L N -1.158 120.213 121.223 0.247 0.000 2.141 65 L HA -0.005 4.335 4.340 0.000 0.000 0.209 65 L C 0.699 177.548 176.870 -0.035 0.000 1.094 65 L CA 1.460 56.399 54.840 0.164 0.000 0.763 65 L CB -0.450 41.723 42.059 0.190 0.000 0.908 65 L HN 0.246 nan 8.230 nan 0.000 0.437 66 F N -0.689 119.340 119.950 0.133 0.000 2.520 66 F HA 0.518 5.045 4.527 0.000 0.000 0.322 66 F C -0.200 175.652 175.800 0.086 0.000 1.103 66 F CA -1.112 56.863 58.000 -0.042 0.000 0.926 66 F CB 1.860 40.826 39.000 -0.056 0.000 1.154 66 F HN -0.196 nan 8.300 nan 0.000 0.453 67 F N 0.345 120.399 119.950 0.174 0.000 2.693 67 F HA 0.726 5.253 4.527 0.000 0.000 0.309 67 F C -3.262 172.590 175.800 0.087 0.000 1.129 67 F CA -3.273 54.783 58.000 0.093 0.000 0.948 67 F CB 0.477 39.496 39.000 0.032 0.000 1.315 67 F HN 0.077 nan 8.300 nan 0.000 0.447 68 P HA 0.309 nan 4.420 nan 0.000 0.262 68 P C 0.670 178.097 177.300 0.212 0.000 1.199 68 P CA 1.451 64.647 63.100 0.160 0.000 0.763 68 P CB 0.677 32.455 31.700 0.129 0.000 0.790 69 G N 1.842 110.700 108.800 0.097 0.000 2.194 69 G HA2 0.063 4.023 3.960 0.000 0.000 0.236 69 G HA3 0.063 4.023 3.960 0.000 0.000 0.236 69 G C 0.337 175.254 174.900 0.028 0.000 0.987 69 G CA -0.150 45.017 45.100 0.111 0.000 0.635 69 G HN 0.985 nan 8.290 nan 0.000 0.520 70 G N -0.546 108.078 108.800 -0.295 0.000 2.335 70 G HA2 0.705 4.665 3.960 0.000 0.000 0.291 70 G HA3 0.705 4.665 3.960 0.000 0.000 0.291 70 G C -1.136 172.987 174.900 -1.295 0.000 1.261 70 G CA 0.475 45.232 45.100 -0.573 0.000 0.871 70 G HN 1.824 nan 8.290 nan 0.000 0.491 71 N N -2.135 115.970 118.700 -0.992 0.000 3.116 71 N HA 0.400 5.140 4.740 0.000 0.000 0.244 71 N C 0.756 176.071 175.510 -0.324 0.000 1.485 71 N CA -0.374 52.108 53.050 -0.947 0.000 0.884 71 N CB 1.248 38.952 38.487 -1.305 0.000 1.415 71 N HN 0.680 nan 8.380 nan 0.000 0.524 72 I N -0.330 120.114 120.570 -0.209 0.000 2.264 72 I HA -0.132 4.038 4.170 0.000 0.000 0.248 72 I C 1.777 177.831 176.117 -0.105 0.000 1.111 72 I CA 2.129 63.417 61.300 -0.020 0.000 1.382 72 I CB -0.436 37.601 38.000 0.061 0.000 1.060 72 I HN 0.829 nan 8.210 nan 0.000 0.418 73 G N 0.298 109.017 108.800 -0.134 0.000 2.404 73 G HA2 -0.277 3.683 3.960 0.000 0.000 0.214 73 G HA3 -0.277 3.683 3.960 0.000 0.000 0.214 73 G C 1.688 176.520 174.900 -0.113 0.000 1.189 73 G CA 0.788 45.852 45.100 -0.059 0.000 0.789 73 G HN 0.355 nan 8.290 nan 0.000 0.533 74 K N -0.235 120.088 120.400 -0.127 0.000 2.032 74 K HA -0.086 4.234 4.320 0.000 0.000 0.209 74 K C 2.441 178.956 176.600 -0.143 0.000 1.048 74 K CA 1.346 57.568 56.287 -0.108 0.000 0.927 74 K CB -0.309 32.132 32.500 -0.099 0.000 0.712 74 K HN 0.219 nan 8.250 nan 0.000 0.441 75 L N 1.203 122.338 121.223 -0.146 0.000 2.042 75 L HA -0.148 4.192 4.340 0.000 0.000 0.210 75 L C 2.238 178.755 176.870 -0.588 0.000 1.076 75 L CA 2.214 56.934 54.840 -0.200 0.000 0.749 75 L CB -0.837 41.201 42.059 -0.036 0.000 0.893 75 L HN 0.271 nan 8.230 nan 0.000 0.432 76 A N -0.641 121.698 122.820 -0.802 0.000 1.972 76 A HA -0.145 4.175 4.320 0.000 0.000 0.219 76 A C 2.116 179.368 177.584 -0.553 0.000 1.169 76 A CA 1.814 53.142 52.037 -1.182 0.000 0.635 76 A CB -0.662 17.946 19.000 -0.655 0.000 0.810 76 A HN 0.464 nan 8.150 nan 0.000 0.446 77 I N -0.541 119.836 120.570 -0.322 0.000 2.235 77 I HA -0.164 4.006 4.170 0.000 0.000 0.241 77 I C 2.607 178.642 176.117 -0.136 0.000 1.085 77 I CA 0.797 61.986 61.300 -0.186 0.000 1.378 77 I CB -1.776 36.145 38.000 -0.132 0.000 1.076 77 I HN 0.342 nan 8.210 nan 0.000 0.415 78 C N 1.309 120.531 119.300 -0.130 0.000 2.413 78 C HA -0.123 4.337 4.460 0.000 0.000 0.277 78 C C 3.053 178.022 174.990 -0.036 0.000 1.228 78 C CA 1.169 60.145 59.018 -0.070 0.000 1.731 78 C CB -1.759 25.948 27.740 -0.055 0.000 2.042 78 C HN 0.654 nan 8.230 nan 0.000 0.468 79 G N -0.324 108.464 108.800 -0.020 0.000 2.418 79 G HA2 -0.203 3.757 3.960 0.000 0.000 0.217 79 G HA3 -0.203 3.757 3.960 0.000 0.000 0.217 79 G C 1.699 176.663 174.900 0.105 0.000 1.158 79 G CA 1.729 46.894 45.100 0.109 0.000 0.771 79 G HN 0.526 nan 8.290 nan 0.000 0.545 80 T N 1.267 115.883 114.554 0.104 0.000 2.896 80 T HA 0.202 4.552 4.350 0.000 0.000 0.263 80 T C 2.830 177.535 174.700 0.009 0.000 1.050 80 T CA 1.106 63.243 62.100 0.062 0.000 1.140 80 T CB -0.253 68.657 68.868 0.069 0.000 0.877 80 T HN 0.347 nan 8.240 nan 0.000 0.457 81 A N 2.648 125.460 122.820 -0.013 0.000 1.908 81 A HA -0.188 4.132 4.320 0.000 0.000 0.218 81 A C 2.219 179.798 177.584 -0.008 0.000 1.181 81 A CA 1.625 53.649 52.037 -0.022 0.000 0.627 81 A CB -0.630 18.347 19.000 -0.037 0.000 0.818 81 A HN 0.379 nan 8.150 nan 0.000 0.445 82 N N 0.502 119.201 118.700 -0.001 0.000 2.142 82 N HA -0.121 4.619 4.740 0.000 0.000 0.186 82 N C 1.155 176.675 175.510 0.016 0.000 1.023 82 N CA 1.491 54.545 53.050 0.007 0.000 0.852 82 N CB -0.552 37.938 38.487 0.004 0.000 0.998 82 N HN 0.424 nan 8.380 nan 0.000 0.424 83 D N 0.432 120.839 120.400 0.012 0.000 2.149 83 D HA -0.092 4.548 4.640 0.000 0.000 0.198 83 D C 2.028 178.337 176.300 0.015 0.000 0.990 83 D CA 0.550 54.554 54.000 0.007 0.000 0.839 83 D CB -0.213 40.578 40.800 -0.015 0.000 0.948 83 D HN 0.027 nan 8.370 nan 0.000 0.460 84 V N 1.044 120.965 119.914 0.012 0.000 2.307 84 V HA -0.180 3.940 4.120 0.000 0.000 0.245 84 V C 2.470 178.580 176.094 0.028 0.000 1.045 84 V CA 1.751 64.062 62.300 0.018 0.000 1.024 84 V CB -0.724 31.105 31.823 0.010 0.000 0.651 84 V HN 0.191 nan 8.190 nan 0.000 0.449 85 A N 0.526 123.362 122.820 0.027 0.000 1.969 85 A HA -0.125 4.195 4.320 0.000 0.000 0.218 85 A C 2.262 179.911 177.584 0.109 0.000 1.169 85 A CA 1.815 53.878 52.037 0.043 0.000 0.635 85 A CB -0.692 18.323 19.000 0.025 0.000 0.810 85 A HN 0.681 nan 8.150 nan 0.000 0.445 86 V N -1.086 118.896 119.914 0.113 0.000 3.241 86 V HA -0.107 4.013 4.120 0.000 0.000 0.269 86 V C 2.053 178.324 176.094 0.295 0.000 1.151 86 V CA 2.014 64.423 62.300 0.181 0.000 1.158 86 V CB -1.239 30.649 31.823 0.108 0.000 0.764 86 V HN 0.660 nan 8.190 nan 0.000 0.508 87 S N -0.026 115.785 115.700 0.185 0.000 2.522 87 S HA 0.344 4.814 4.470 0.000 0.000 0.227 87 S C 1.824 176.416 174.600 -0.014 0.000 0.986 87 S CA 0.961 59.239 58.200 0.131 0.000 0.929 87 S CB 0.143 63.364 63.200 0.035 0.000 0.769 87 S HN 1.701 nan 8.310 nan 0.000 0.529 88 G N 0.622 109.433 108.800 0.019 0.000 2.213 88 G HA2 -0.070 3.890 3.960 0.000 0.000 0.226 88 G HA3 -0.070 3.890 3.960 0.000 0.000 0.226 88 G C 0.262 175.066 174.900 -0.161 0.000 0.992 88 G CA -0.125 44.816 45.100 -0.265 0.000 0.632 88 G HN 1.259 nan 8.290 nan 0.000 0.511 89 A N 0.271 123.033 122.820 -0.096 0.000 2.407 89 A HA 0.677 4.997 4.320 0.000 0.000 0.248 89 A C 0.492 178.042 177.584 -0.057 0.000 1.082 89 A CA 0.034 52.023 52.037 -0.080 0.000 0.785 89 A CB 0.229 19.194 19.000 -0.057 0.000 1.020 89 A HN 0.778 nan 8.150 nan 0.000 0.489 90 I N 3.475 124.002 120.570 -0.072 0.000 2.337 90 I HA 0.204 4.374 4.170 0.000 0.000 0.291 90 I C -2.009 174.047 176.117 -0.102 0.000 1.046 90 I CA -1.733 59.523 61.300 -0.074 0.000 1.324 90 I CB 1.224 39.177 38.000 -0.078 0.000 1.409 90 I HN 0.403 nan 8.210 nan 0.000 0.494 91 P HA 0.174 nan 4.420 nan 0.000 0.271 91 P C -0.118 177.058 177.300 -0.207 0.000 1.220 91 P CA -0.067 62.964 63.100 -0.115 0.000 0.768 91 P CB 0.759 32.413 31.700 -0.077 0.000 0.848 92 R N 1.923 122.221 120.500 -0.337 0.000 2.350 92 R HA 0.181 4.521 4.340 0.000 0.000 0.199 92 R C -0.059 175.779 176.300 -0.771 0.000 0.876 92 R CA 0.371 56.074 56.100 -0.661 0.000 1.062 92 R CB 0.455 30.134 30.300 -1.036 0.000 1.263 92 R HN 0.477 nan 8.270 nan 0.000 0.641 93 Y N 0.642 120.826 120.300 -0.192 0.000 2.406 93 Y HA 0.473 5.023 4.550 0.000 0.000 0.340 93 Y C -0.693 175.130 175.900 -0.129 0.000 0.975 93 Y CA -1.153 56.809 58.100 -0.231 0.000 1.056 93 Y CB 1.962 40.239 38.460 -0.304 0.000 1.210 93 Y HN -0.204 nan 8.280 nan 0.000 0.448 94 L N 2.634 123.873 121.223 0.026 0.000 2.341 94 L HA 0.681 5.021 4.340 0.000 0.000 0.267 94 L C -0.195 176.677 176.870 0.004 0.000 1.009 94 L CA -0.443 54.398 54.840 0.001 0.000 0.819 94 L CB 2.424 44.442 42.059 -0.068 0.000 1.323 94 L HN 0.725 nan 8.230 nan 0.000 0.425 95 S N 0.437 116.155 115.700 0.030 0.000 2.638 95 S HA 0.775 5.245 4.470 0.000 0.000 0.298 95 S C -0.758 173.851 174.600 0.016 0.000 1.111 95 S CA -0.739 57.491 58.200 0.050 0.000 1.027 95 S CB 1.756 65.005 63.200 0.081 0.000 1.064 95 S HN 0.748 nan 8.310 nan 0.000 0.525 96 C N 1.824 121.163 119.300 0.065 0.000 2.607 96 C HA 0.820 5.280 4.460 0.000 0.000 0.350 96 C C 0.123 175.135 174.990 0.037 0.000 1.101 96 C CA 0.091 59.106 59.018 -0.006 0.000 1.282 96 C CB 0.140 27.849 27.740 -0.051 0.000 1.825 96 C HN 1.226 nan 8.230 nan 0.000 0.460 97 G N 4.737 113.492 108.800 -0.076 0.000 2.502 97 G HA2 0.652 4.612 3.960 0.000 0.000 0.311 97 G HA3 0.652 4.612 3.960 0.000 0.000 0.311 97 G C -1.068 173.797 174.900 -0.058 0.000 1.270 97 G CA -0.218 44.880 45.100 -0.004 0.000 0.948 97 G HN 0.629 nan 8.290 nan 0.000 0.487 98 F N 1.606 121.657 119.950 0.168 0.000 2.404 98 F HA 0.525 5.052 4.527 0.000 0.000 0.339 98 F C 0.597 176.470 175.800 0.123 0.000 1.105 98 F CA -0.566 57.535 58.000 0.167 0.000 1.087 98 F CB 2.028 41.138 39.000 0.184 0.000 1.143 98 F HN 0.153 nan 8.300 nan 0.000 0.491 99 I N 4.998 125.754 120.570 0.311 0.000 2.382 99 I HA 0.274 4.444 4.170 0.000 0.000 0.285 99 I C -1.132 175.044 176.117 0.097 0.000 1.007 99 I CA -0.577 60.841 61.300 0.196 0.000 1.142 99 I CB 1.198 39.334 38.000 0.227 0.000 1.289 99 I HN 0.299 nan 8.210 nan 0.000 0.453 100 L N 6.185 127.446 121.223 0.064 0.000 2.325 100 L HA 0.395 4.735 4.340 0.000 0.000 0.278 100 L C 0.203 177.048 176.870 -0.042 0.000 1.023 100 L CA -0.287 54.555 54.840 0.003 0.000 0.811 100 L CB 1.621 43.690 42.059 0.017 0.000 1.249 100 L HN 0.505 nan 8.230 nan 0.000 0.431 101 E N 2.012 122.166 120.200 -0.077 0.000 2.229 101 E HA 0.111 4.461 4.350 0.000 0.000 0.283 101 E C -0.539 176.041 176.600 -0.034 0.000 1.030 101 E CA -0.694 55.667 56.400 -0.065 0.000 0.836 101 E CB 0.878 30.526 29.700 -0.088 0.000 1.068 101 E HN 0.523 nan 8.360 nan 0.000 0.401 102 E N 2.990 123.177 120.200 -0.021 0.000 2.608 102 E HA -0.026 4.324 4.350 0.000 0.000 0.259 102 E C 0.697 177.288 176.600 -0.015 0.000 0.951 102 E CA 1.770 58.162 56.400 -0.014 0.000 0.945 102 E CB 0.111 29.806 29.700 -0.008 0.000 0.916 102 E HN 0.748 nan 8.360 nan 0.000 0.477 103 G N 3.177 111.969 108.800 -0.014 0.000 2.194 103 G HA2 -0.298 3.662 3.960 0.000 0.000 0.236 103 G HA3 -0.298 3.662 3.960 0.000 0.000 0.236 103 G C 0.050 174.943 174.900 -0.012 0.000 0.987 103 G CA -0.056 45.037 45.100 -0.012 0.000 0.635 103 G HN 0.689 nan 8.290 nan 0.000 0.520 104 L N 2.895 124.109 121.223 -0.014 0.000 2.559 104 L HA 0.504 4.844 4.340 0.000 0.000 0.274 104 L C -1.470 175.395 176.870 -0.009 0.000 1.205 104 L CA -1.025 53.809 54.840 -0.009 0.000 0.907 104 L CB -0.041 42.012 42.059 -0.010 0.000 1.153 104 L HN 0.022 nan 8.230 nan 0.000 0.490 105 P HA -0.006 nan 4.420 nan 0.000 0.264 105 P C 0.709 178.000 177.300 -0.014 0.000 1.183 105 P CA -0.064 63.029 63.100 -0.011 0.000 0.763 105 P CB 0.477 32.170 31.700 -0.012 0.000 0.807 106 M N 2.116 121.702 119.600 -0.022 0.000 2.202 106 M HA -0.152 4.328 4.480 0.000 0.000 0.262 106 M C 1.368 177.650 176.300 -0.028 0.000 1.063 106 M CA 1.919 57.202 55.300 -0.029 0.000 1.097 106 M CB -1.154 31.427 32.600 -0.032 0.000 1.382 106 M HN 0.400 nan 8.290 nan 0.000 0.413 107 E N -0.685 119.497 120.200 -0.029 0.000 2.085 107 E HA -0.134 4.216 4.350 0.000 0.000 0.194 107 E C 1.959 178.541 176.600 -0.030 0.000 0.994 107 E CA 1.968 58.346 56.400 -0.038 0.000 0.801 107 E CB -0.638 29.032 29.700 -0.050 0.000 0.743 107 E HN 0.441 nan 8.360 nan 0.000 0.453 108 T N 1.152 115.700 114.554 -0.010 0.000 2.701 108 T HA -0.110 4.240 4.350 0.000 0.000 0.263 108 T C 1.793 176.557 174.700 0.106 0.000 1.040 108 T CA 0.994 63.123 62.100 0.048 0.000 1.147 108 T CB -0.359 68.552 68.868 0.071 0.000 0.865 108 T HN 0.041 nan 8.240 nan 0.000 0.426 109 L N 1.271 122.521 121.223 0.044 0.000 2.042 109 L HA -0.075 4.265 4.340 0.000 0.000 0.210 109 L C 2.243 179.107 176.870 -0.010 0.000 1.076 109 L CA 1.837 56.681 54.840 0.007 0.000 0.749 109 L CB -0.474 41.551 42.059 -0.057 0.000 0.893 109 L HN 0.099 nan 8.230 nan 0.000 0.432 110 K N -0.725 119.663 120.400 -0.019 0.000 2.063 110 K HA -0.149 4.171 4.320 0.000 0.000 0.208 110 K C 2.083 178.690 176.600 0.012 0.000 1.048 110 K CA 1.404 57.671 56.287 -0.033 0.000 0.928 110 K CB -0.411 32.065 32.500 -0.040 0.000 0.713 110 K HN 0.509 nan 8.250 nan 0.000 0.442 111 A N 0.957 123.816 122.820 0.065 0.000 1.902 111 A HA -0.125 4.195 4.320 0.000 0.000 0.217 111 A C 2.367 180.105 177.584 0.257 0.000 1.181 111 A CA 1.427 53.552 52.037 0.147 0.000 0.623 111 A CB -0.633 18.433 19.000 0.110 0.000 0.818 111 A HN 0.074 nan 8.150 nan 0.000 0.443 112 V N -0.485 119.592 119.914 0.272 0.000 2.261 112 V HA -0.230 3.890 4.120 0.000 0.000 0.246 112 V C 2.574 178.755 176.094 0.145 0.000 1.047 112 V CA 2.037 64.439 62.300 0.171 0.000 1.015 112 V CB -0.816 31.103 31.823 0.160 0.000 0.642 112 V HN 0.363 nan 8.190 nan 0.000 0.446 113 V N -0.150 119.819 119.914 0.091 0.000 2.343 113 V HA -0.274 3.846 4.120 0.000 0.000 0.247 113 V C 2.585 178.690 176.094 0.017 0.000 1.051 113 V CA 2.607 64.929 62.300 0.036 0.000 1.036 113 V CB -0.959 30.735 31.823 -0.214 0.000 0.654 113 V HN 0.626 nan 8.190 nan 0.000 0.451 114 T N -0.875 113.681 114.554 0.005 0.000 2.746 114 T HA -0.216 4.134 4.350 0.000 0.000 0.267 114 T C 2.140 176.877 174.700 0.062 0.000 1.039 114 T CA 1.961 64.069 62.100 0.013 0.000 1.142 114 T CB -0.292 68.583 68.868 0.011 0.000 0.866 114 T HN 0.496 nan 8.240 nan 0.000 0.444 115 S N 0.336 116.085 115.700 0.081 0.000 2.368 115 S HA -0.023 4.447 4.470 0.000 0.000 0.224 115 S C 2.148 176.791 174.600 0.072 0.000 1.029 115 S CA 0.964 59.203 58.200 0.065 0.000 0.988 115 S CB -0.374 62.853 63.200 0.045 0.000 0.838 115 S HN 0.380 nan 8.310 nan 0.000 0.462 116 M N 0.942 120.618 119.600 0.127 0.000 2.073 116 M HA -0.149 4.331 4.480 0.000 0.000 0.258 116 M C 2.497 178.914 176.300 0.195 0.000 1.070 116 M CA 1.832 57.228 55.300 0.160 0.000 1.103 116 M CB -0.700 32.099 32.600 0.331 0.000 1.321 116 M HN 0.503 nan 8.290 nan 0.000 0.405 117 A N -0.401 122.624 122.820 0.341 0.000 1.902 117 A HA -0.193 4.127 4.320 0.000 0.000 0.217 117 A C 2.099 179.767 177.584 0.140 0.000 1.181 117 A CA 1.717 53.945 52.037 0.319 0.000 0.623 117 A CB -0.738 18.403 19.000 0.235 0.000 0.818 117 A HN 0.493 nan 8.150 nan 0.000 0.443 118 E N -0.320 119.936 120.200 0.093 0.000 2.077 118 E HA -0.145 4.205 4.350 0.000 0.000 0.193 118 E C 2.067 178.691 176.600 0.039 0.000 0.989 118 E CA 1.787 58.220 56.400 0.056 0.000 0.800 118 E CB -0.302 29.423 29.700 0.042 0.000 0.746 118 E HN 0.565 nan 8.360 nan 0.000 0.452 119 T N 0.964 115.536 114.554 0.031 0.000 2.708 119 T HA -0.110 4.240 4.350 0.000 0.000 0.266 119 T C 1.922 176.619 174.700 -0.004 0.000 1.037 119 T CA 1.640 63.744 62.100 0.006 0.000 1.146 119 T CB -0.333 68.526 68.868 -0.015 0.000 0.865 119 T HN 0.303 nan 8.240 nan 0.000 0.435 120 A N 1.567 124.382 122.820 -0.008 0.000 1.902 120 A HA -0.118 4.202 4.320 0.000 0.000 0.217 120 A C 2.319 179.903 177.584 0.000 0.000 1.181 120 A CA 1.793 53.814 52.037 -0.027 0.000 0.623 120 A CB -0.605 18.358 19.000 -0.063 0.000 0.818 120 A HN 0.401 nan 8.150 nan 0.000 0.443 121 R N -0.880 119.637 120.500 0.030 0.000 2.073 121 R HA -0.117 4.223 4.340 0.000 0.000 0.234 121 R C 2.162 178.478 176.300 0.028 0.000 1.134 121 R CA 2.004 58.128 56.100 0.040 0.000 0.952 121 R CB -0.573 29.759 30.300 0.054 0.000 0.850 121 R HN 0.511 nan 8.270 nan 0.000 0.433 122 T N 0.156 114.724 114.554 0.023 0.000 2.833 122 T HA -0.108 4.242 4.350 0.000 0.000 0.269 122 T C 1.531 176.238 174.700 0.012 0.000 1.054 122 T CA 1.341 63.452 62.100 0.019 0.000 1.135 122 T CB -0.116 68.764 68.868 0.019 0.000 0.869 122 T HN 0.404 nan 8.240 nan 0.000 0.466 123 A N 0.264 123.084 122.820 0.001 0.000 2.251 123 A HA 0.542 4.862 4.320 0.000 0.000 0.209 123 A C 1.834 179.405 177.584 -0.023 0.000 1.187 123 A CA 0.626 52.656 52.037 -0.011 0.000 0.823 123 A CB -0.654 18.332 19.000 -0.024 0.000 0.846 123 A HN 0.695 nan 8.150 nan 0.000 0.486 124 G N -0.582 108.210 108.800 -0.013 0.000 2.176 124 G HA2 -0.231 3.729 3.960 0.000 0.000 0.252 124 G HA3 -0.231 3.729 3.960 0.000 0.000 0.252 124 G C -0.008 174.858 174.900 -0.055 0.000 1.024 124 G CA 0.487 45.577 45.100 -0.018 0.000 0.755 124 G HN 0.489 nan 8.290 nan 0.000 0.507 125 I N 0.801 121.337 120.570 -0.056 0.000 2.377 125 I HA 0.617 4.787 4.170 0.000 0.000 0.293 125 I C 0.650 176.733 176.117 -0.057 0.000 0.987 125 I CA -0.630 60.611 61.300 -0.099 0.000 1.185 125 I CB 1.890 39.832 38.000 -0.098 0.000 1.341 125 I HN 0.256 nan 8.210 nan 0.000 0.455 126 A N 7.410 130.187 122.820 -0.071 0.000 2.292 126 A HA 0.673 4.993 4.320 0.000 0.000 0.319 126 A C -0.410 177.166 177.584 -0.013 0.000 1.206 126 A CA -0.472 51.580 52.037 0.025 0.000 0.835 126 A CB 0.295 19.347 19.000 0.086 0.000 1.164 126 A HN 0.683 nan 8.150 nan 0.000 0.505 127 I N 3.835 124.378 120.570 -0.045 0.000 2.294 127 I HA 0.113 4.283 4.170 0.000 0.000 0.295 127 I C 1.218 177.371 176.117 0.061 0.000 1.098 127 I CA -0.104 61.125 61.300 -0.118 0.000 1.277 127 I CB 1.210 38.904 38.000 -0.510 0.000 1.434 127 I HN 0.593 nan 8.210 nan 0.000 0.498 128 V N 1.407 121.369 119.914 0.081 0.000 3.590 128 V HA 0.265 4.386 4.120 0.000 0.000 0.265 128 V C 0.631 176.829 176.094 0.174 0.000 1.239 128 V CA 0.468 62.850 62.300 0.137 0.000 1.117 128 V CB 0.228 32.021 31.823 -0.049 0.000 0.818 128 V HN 0.725 nan 8.190 nan 0.000 0.451 129 T N -1.240 113.425 114.554 0.184 0.000 2.830 129 T HA 0.712 5.062 4.350 0.000 0.000 0.322 129 T C -0.531 174.321 174.700 0.254 0.000 1.501 129 T CA 0.275 62.491 62.100 0.193 0.000 1.036 129 T CB 1.493 70.419 68.868 0.097 0.000 1.379 129 T HN 0.950 nan 8.240 nan 0.000 0.493 130 G N 1.221 110.113 108.800 0.153 0.000 2.548 130 G HA2 0.599 4.559 3.960 0.000 0.000 0.301 130 G HA3 0.599 4.559 3.960 0.000 0.000 0.301 130 G C -2.213 172.597 174.900 -0.150 0.000 1.349 130 G CA -0.388 44.750 45.100 0.063 0.000 0.792 130 G HN 0.802 nan 8.290 nan 0.000 0.481 131 D N -1.748 118.565 120.400 -0.145 0.000 2.706 131 D HA 0.625 5.265 4.640 0.000 0.000 0.225 131 D C -1.092 175.225 176.300 0.029 0.000 1.241 131 D CA -0.106 53.842 54.000 -0.087 0.000 0.784 131 D CB 2.177 42.975 40.800 -0.005 0.000 1.521 131 D HN 0.377 nan 8.370 nan 0.000 0.461 132 T N 2.936 117.504 114.554 0.023 0.000 2.881 132 T HA 0.548 4.898 4.350 0.000 0.000 0.290 132 T C -0.958 173.788 174.700 0.077 0.000 1.000 132 T CA -0.861 61.312 62.100 0.121 0.000 0.978 132 T CB 1.343 70.253 68.868 0.070 0.000 0.997 132 T HN 0.098 nan 8.240 nan 0.000 0.443 133 K N 2.391 122.854 120.400 0.106 0.000 2.324 133 K HA 0.657 4.977 4.320 0.000 0.000 0.253 133 K C -0.950 175.689 176.600 0.065 0.000 0.932 133 K CA -0.712 55.618 56.287 0.072 0.000 0.799 133 K CB 2.566 35.111 32.500 0.075 0.000 1.154 133 K HN 0.352 nan 8.250 nan 0.000 0.425 134 V N 2.987 122.924 119.914 0.038 0.000 2.435 134 V HA 0.403 4.523 4.120 0.000 0.000 0.290 134 V C 0.195 176.301 176.094 0.021 0.000 1.030 134 V CA -0.949 61.365 62.300 0.024 0.000 0.881 134 V CB 1.589 33.418 31.823 0.010 0.000 0.983 134 V HN 0.572 nan 8.190 nan 0.000 0.445 135 V N 2.627 122.549 119.914 0.013 0.000 2.994 135 V HA 0.684 4.804 4.120 0.000 0.000 0.318 135 V C -0.081 176.014 176.094 0.003 0.000 1.085 135 V CA -0.845 61.463 62.300 0.013 0.000 0.998 135 V CB 1.876 33.712 31.823 0.022 0.000 1.063 135 V HN 0.875 nan 8.190 nan 0.000 0.447 136 Q N 1.296 121.100 119.800 0.007 0.000 2.443 136 Q HA 0.311 4.651 4.340 0.000 0.000 0.232 136 Q C -0.237 175.762 176.000 -0.002 0.000 1.026 136 Q CA -0.488 55.317 55.803 0.003 0.000 0.924 136 Q CB 0.483 29.225 28.738 0.007 0.000 1.256 136 Q HN 0.751 nan 8.270 nan 0.000 0.519 137 R N -0.222 120.276 120.500 -0.003 0.000 2.494 137 R HA 0.122 4.462 4.340 0.000 0.000 0.291 137 R C 1.042 177.343 176.300 0.001 0.000 0.953 137 R CA 1.375 57.472 56.100 -0.004 0.000 1.098 137 R CB -0.466 29.833 30.300 -0.002 0.000 0.911 137 R HN 1.044 nan 8.270 nan 0.000 0.407 138 G N 1.563 110.363 108.800 0.000 0.000 2.268 138 G HA2 -0.393 3.567 3.960 0.000 0.000 0.240 138 G HA3 -0.393 3.567 3.960 0.000 0.000 0.240 138 G C 0.833 175.746 174.900 0.021 0.000 1.010 138 G CA 0.234 45.340 45.100 0.012 0.000 0.618 138 G HN 0.702 nan 8.290 nan 0.000 0.516 139 A N -0.158 122.672 122.820 0.017 0.000 2.123 139 A HA 0.773 5.093 4.320 0.000 0.000 0.214 139 A C 1.280 178.893 177.584 0.048 0.000 1.152 139 A CA 1.920 53.978 52.037 0.035 0.000 0.728 139 A CB -0.135 18.884 19.000 0.031 0.000 0.814 139 A HN 2.249 nan 8.150 nan 0.000 0.464 140 A N -0.709 122.107 122.820 -0.007 0.000 2.549 140 A HA 0.527 4.847 4.320 0.000 0.000 0.297 140 A C -1.602 175.880 177.584 -0.171 0.000 1.061 140 A CA -0.461 51.522 52.037 -0.091 0.000 0.690 140 A CB 0.789 19.631 19.000 -0.265 0.000 1.287 140 A HN 0.007 nan 8.150 nan 0.000 0.402 141 D N 1.422 121.701 120.400 -0.202 0.000 2.517 141 D HA 0.373 5.013 4.640 0.000 0.000 0.220 141 D C 0.801 176.959 176.300 -0.238 0.000 1.158 141 D CA 0.671 54.607 54.000 -0.107 0.000 0.992 141 D CB -0.653 40.203 40.800 0.092 0.000 1.058 141 D HN 0.590 nan 8.370 nan 0.000 0.516 142 K N 0.019 120.303 120.400 -0.193 0.000 10.400 142 K HA -0.293 4.027 4.320 0.000 0.000 0.519 142 K C -0.142 176.348 176.600 -0.183 0.000 0.379 142 K CA 1.298 57.507 56.287 -0.130 0.000 1.949 142 K CB -1.075 31.408 32.500 -0.029 0.000 0.742 142 K HN 0.377 nan 8.250 nan 0.000 1.161 143 L N 0.280 121.352 121.223 -0.252 0.000 2.641 143 L HA 0.557 4.897 4.340 0.000 0.000 0.261 143 L C -1.838 175.008 176.870 -0.040 0.000 0.926 143 L CA -0.484 54.283 54.840 -0.122 0.000 0.917 143 L CB 1.609 43.719 42.059 0.084 0.000 1.361 143 L HN 0.140 nan 8.230 nan 0.000 0.417 144 F N 5.164 125.210 119.950 0.160 0.000 2.546 144 F HA 0.737 5.264 4.527 0.000 0.000 0.320 144 F C -0.077 175.807 175.800 0.140 0.000 1.076 144 F CA -1.188 56.893 58.000 0.135 0.000 0.928 144 F CB 1.889 40.944 39.000 0.093 0.000 1.189 144 F HN 0.214 nan 8.300 nan 0.000 0.465 145 I N 2.331 123.090 120.570 0.315 0.000 2.582 145 I HA 0.328 4.498 4.170 0.000 0.000 0.292 145 I C -0.755 175.452 176.117 0.150 0.000 1.066 145 I CA -0.767 60.599 61.300 0.110 0.000 1.053 145 I CB 2.187 40.183 38.000 -0.007 0.000 1.241 145 I HN 0.513 nan 8.210 nan 0.000 0.421 146 N N 4.059 122.783 118.700 0.041 0.000 2.342 146 N HA 0.491 5.231 4.740 0.000 0.000 0.293 146 N C -1.242 174.282 175.510 0.023 0.000 1.026 146 N CA -0.125 52.957 53.050 0.054 0.000 0.857 146 N CB 2.214 40.708 38.487 0.011 0.000 1.256 146 N HN 0.741 nan 8.380 nan 0.000 0.484 147 T N 0.019 114.628 114.554 0.091 0.000 2.863 147 T HA 0.825 5.175 4.350 0.000 0.000 0.285 147 T C -0.567 174.149 174.700 0.026 0.000 1.009 147 T CA -0.859 61.261 62.100 0.033 0.000 0.989 147 T CB 1.776 70.646 68.868 0.003 0.000 1.004 147 T HN 0.525 nan 8.240 nan 0.000 0.455 148 A N 1.215 124.048 122.820 0.022 0.000 2.374 148 A HA 1.023 5.343 4.320 0.000 0.000 0.317 148 A C 0.086 177.720 177.584 0.083 0.000 1.094 148 A CA -0.635 51.412 52.037 0.017 0.000 0.765 148 A CB 1.603 20.651 19.000 0.080 0.000 1.268 148 A HN 1.484 nan 8.150 nan 0.000 0.438 149 G N 0.076 108.933 108.800 0.095 0.000 2.690 149 G HA2 0.730 4.690 3.960 0.000 0.000 0.291 149 G HA3 0.730 4.690 3.960 0.000 0.000 0.291 149 G C -0.810 174.222 174.900 0.219 0.000 1.403 149 G CA -0.289 44.884 45.100 0.121 0.000 0.864 149 G HN 1.498 nan 8.290 nan 0.000 0.480 150 M N -0.097 119.594 119.600 0.152 0.000 2.569 150 M HA 0.884 5.364 4.480 0.000 0.000 0.279 150 M C -0.539 175.779 176.300 0.031 0.000 1.253 150 M CA -0.791 54.597 55.300 0.146 0.000 0.867 150 M CB 2.374 35.068 32.600 0.157 0.000 1.727 150 M HN 1.390 nan 8.290 nan 0.000 0.467 151 G N 0.553 109.363 108.800 0.016 0.000 2.601 151 G HA2 0.714 4.674 3.960 0.000 0.000 0.291 151 G HA3 0.714 4.674 3.960 0.000 0.000 0.291 151 G C -2.179 172.703 174.900 -0.030 0.000 1.456 151 G CA -0.439 44.633 45.100 -0.046 0.000 0.804 151 G HN 1.062 nan 8.290 nan 0.000 0.499 152 A N 0.445 123.235 122.820 -0.051 0.000 2.301 152 A HA 0.735 5.055 4.320 0.000 0.000 0.298 152 A C 0.091 177.627 177.584 -0.080 0.000 1.185 152 A CA -0.503 51.503 52.037 -0.051 0.000 0.830 152 A CB 0.196 19.169 19.000 -0.043 0.000 1.112 152 A HN 0.648 nan 8.150 nan 0.000 0.508 153 I N 4.078 124.592 120.570 -0.095 0.000 2.352 153 I HA 0.211 4.381 4.170 0.000 0.000 0.290 153 I C -2.083 173.926 176.117 -0.181 0.000 1.036 153 I CA -1.874 59.334 61.300 -0.154 0.000 1.336 153 I CB 1.225 39.123 38.000 -0.171 0.000 1.407 153 I HN 0.410 nan 8.210 nan 0.000 0.497 154 P HA -0.018 nan 4.420 nan 0.000 0.265 154 P C 0.716 177.874 177.300 -0.237 0.000 1.187 154 P CA 0.237 63.221 63.100 -0.192 0.000 0.766 154 P CB 0.456 32.034 31.700 -0.203 0.000 0.820 155 T N 1.002 115.459 114.554 -0.163 0.000 2.803 155 T HA -0.150 4.200 4.350 0.000 0.000 0.269 155 T C 1.312 175.909 174.700 -0.172 0.000 1.052 155 T CA 1.787 63.802 62.100 -0.141 0.000 1.136 155 T CB -0.681 68.156 68.868 -0.052 0.000 0.864 155 T HN 0.602 nan 8.240 nan 0.000 0.467 156 N N 1.084 119.690 118.700 -0.156 0.000 2.412 156 N HA 0.033 4.773 4.740 0.000 0.000 0.184 156 N C 0.230 175.626 175.510 -0.191 0.000 1.101 156 N CA 0.086 53.081 53.050 -0.090 0.000 0.881 156 N CB -0.378 38.080 38.487 -0.049 0.000 0.969 156 N HN 0.377 nan 8.380 nan 0.000 0.459 157 I N 1.550 121.851 120.570 -0.448 0.000 2.304 157 I HA 0.117 4.287 4.170 0.000 0.000 0.291 157 I C -0.156 175.495 176.117 -0.776 0.000 1.018 157 I CA -0.409 60.498 61.300 -0.653 0.000 1.260 157 I CB 0.550 38.014 38.000 -0.893 0.000 1.390 157 I HN 0.070 nan 8.210 nan 0.000 0.475 158 H N 6.129 125.009 119.070 -0.317 0.000 2.379 158 H HA 0.169 4.725 4.556 0.000 0.000 0.229 158 H C -1.196 174.168 175.328 0.060 0.000 1.423 158 H CA -0.479 55.499 56.048 -0.117 0.000 1.375 158 H CB 0.345 30.078 29.762 -0.048 0.000 1.592 158 H HN 0.468 nan 8.280 nan 0.000 0.507 159 W N 1.394 122.708 121.300 0.023 0.000 2.338 159 W HA 0.539 5.199 4.660 0.000 0.000 0.307 159 W C 0.635 177.150 176.519 -0.006 0.000 1.167 159 W CA -0.734 56.609 57.345 -0.003 0.000 1.208 159 W CB 1.506 30.956 29.460 -0.015 0.000 1.228 159 W HN 0.541 nan 8.180 nan 0.000 0.499 160 G N 0.246 109.149 108.800 0.172 0.000 2.655 160 G HA2 0.469 4.429 3.960 0.000 0.000 0.296 160 G HA3 0.469 4.429 3.960 0.000 0.000 0.296 160 G C -0.092 174.769 174.900 -0.065 0.000 1.485 160 G CA -0.202 44.937 45.100 0.065 0.000 0.869 160 G HN 0.475 nan 8.290 nan 0.000 0.540 161 A N 0.285 123.033 122.820 -0.119 0.000 2.066 161 A HA 0.086 4.406 4.320 0.000 0.000 0.218 161 A C 2.096 179.595 177.584 -0.142 0.000 1.157 161 A CA 1.860 53.730 52.037 -0.278 0.000 0.670 161 A CB -0.230 18.638 19.000 -0.220 0.000 0.804 161 A HN 0.641 nan 8.150 nan 0.000 0.453 162 Q N 0.137 119.904 119.800 -0.055 0.000 2.297 162 Q HA -0.120 4.220 4.340 0.000 0.000 0.208 162 Q C 1.842 177.817 176.000 -0.042 0.000 0.981 162 Q CA 1.879 57.664 55.803 -0.030 0.000 0.876 162 Q CB -1.123 27.612 28.738 -0.005 0.000 0.921 162 Q HN 0.782 nan 8.270 nan 0.000 0.446 163 T N -2.307 112.214 114.554 -0.056 0.000 3.088 163 T HA 0.150 4.500 4.350 0.000 0.000 0.259 163 T C 0.594 175.253 174.700 -0.069 0.000 1.122 163 T CA -0.196 61.876 62.100 -0.047 0.000 1.095 163 T CB -0.161 68.693 68.868 -0.023 0.000 0.930 163 T HN 0.081 nan 8.240 nan 0.000 0.508 164 L N 3.128 124.286 121.223 -0.108 0.000 2.456 164 L HA 0.399 4.739 4.340 0.000 0.000 0.272 164 L C 0.632 177.461 176.870 -0.069 0.000 1.189 164 L CA -0.271 54.501 54.840 -0.114 0.000 0.846 164 L CB 0.313 42.266 42.059 -0.175 0.000 1.111 164 L HN 0.371 nan 8.230 nan 0.000 0.475 165 T N -0.731 113.789 114.554 -0.056 0.000 2.883 165 T HA 0.656 5.006 4.350 0.000 0.000 0.296 165 T C -0.262 174.418 174.700 -0.033 0.000 1.117 165 T CA -0.898 61.179 62.100 -0.038 0.000 1.006 165 T CB 1.667 70.516 68.868 -0.031 0.000 1.191 165 T HN 0.676 nan 8.240 nan 0.000 0.508 166 A N 0.124 122.930 122.820 -0.024 0.000 2.567 166 A HA 0.493 4.813 4.320 0.000 0.000 0.240 166 A C 1.649 179.221 177.584 -0.020 0.000 1.053 166 A CA 0.734 52.758 52.037 -0.020 0.000 0.755 166 A CB -1.376 17.614 19.000 -0.016 0.000 0.978 166 A HN 2.455 nan 8.150 nan 0.000 0.507 167 G N 2.078 110.867 108.800 -0.019 0.000 2.232 167 G HA2 -0.184 3.776 3.960 0.000 0.000 0.226 167 G HA3 -0.184 3.776 3.960 0.000 0.000 0.226 167 G C -0.010 174.877 174.900 -0.022 0.000 0.996 167 G CA 0.229 45.319 45.100 -0.018 0.000 0.626 167 G HN 0.829 nan 8.290 nan 0.000 0.509 168 D N 1.122 121.505 120.400 -0.029 0.000 2.423 168 D HA 0.421 5.061 4.640 0.000 0.000 0.238 168 D C 0.855 177.137 176.300 -0.029 0.000 1.142 168 D CA 0.197 54.175 54.000 -0.037 0.000 0.884 168 D CB 0.778 41.544 40.800 -0.056 0.000 1.199 168 D HN 0.156 nan 8.370 nan 0.000 0.438 169 I N 1.939 122.490 120.570 -0.031 0.000 2.437 169 I HA 0.225 4.395 4.170 0.000 0.000 0.298 169 I C 0.060 176.167 176.117 -0.016 0.000 0.984 169 I CA -0.685 60.602 61.300 -0.023 0.000 1.214 169 I CB 1.203 39.188 38.000 -0.025 0.000 1.365 169 I HN 0.124 nan 8.210 nan 0.000 0.469 170 L N 6.562 127.786 121.223 0.000 0.000 2.282 170 L HA 0.463 4.803 4.340 0.000 0.000 0.288 170 L C -0.444 176.426 176.870 -0.000 0.000 1.033 170 L CA -0.119 54.735 54.840 0.023 0.000 0.807 170 L CB 1.292 43.376 42.059 0.042 0.000 1.209 170 L HN 0.322 nan 8.230 nan 0.000 0.423 171 L N 3.889 125.108 121.223 -0.006 0.000 2.323 171 L HA 0.805 5.145 4.340 0.000 0.000 0.265 171 L C -0.476 176.379 176.870 -0.025 0.000 1.012 171 L CA -0.776 54.048 54.840 -0.027 0.000 0.820 171 L CB 2.200 44.226 42.059 -0.056 0.000 1.334 171 L HN 0.336 nan 8.230 nan 0.000 0.427 172 V N -2.071 117.826 119.914 -0.027 0.000 2.769 172 V HA 0.601 4.721 4.120 0.000 0.000 0.312 172 V C 0.610 176.689 176.094 -0.024 0.000 1.061 172 V CA -0.038 62.246 62.300 -0.026 0.000 0.931 172 V CB 1.618 33.429 31.823 -0.020 0.000 1.010 172 V HN 0.836 nan 8.190 nan 0.000 0.433 173 S N 1.213 116.899 115.700 -0.023 0.000 2.562 173 S HA 0.544 5.014 4.470 0.000 0.000 0.221 173 S C 0.809 175.423 174.600 0.023 0.000 0.975 173 S CA 0.435 58.626 58.200 -0.015 0.000 0.918 173 S CB -0.327 62.859 63.200 -0.024 0.000 0.772 173 S HN 1.977 nan 8.310 nan 0.000 0.531 174 G N 0.746 109.562 108.800 0.026 0.000 2.427 174 G HA2 0.423 4.383 3.960 0.000 0.000 0.306 174 G HA3 0.423 4.383 3.960 0.000 0.000 0.306 174 G C -0.745 174.177 174.900 0.035 0.000 1.280 174 G CA -0.251 44.875 45.100 0.044 0.000 0.837 174 G HN 0.478 nan 8.290 nan 0.000 0.482 175 T N -0.575 114.004 114.554 0.041 0.000 2.900 175 T HA 0.537 4.887 4.350 0.000 0.000 0.307 175 T C 0.333 175.058 174.700 0.041 0.000 1.065 175 T CA -0.170 61.953 62.100 0.038 0.000 1.105 175 T CB 0.680 69.573 68.868 0.042 0.000 0.979 175 T HN 0.518 nan 8.240 nan 0.000 0.544 176 L N 2.254 123.498 121.223 0.035 0.000 2.309 176 L HA 0.587 4.927 4.340 0.000 0.000 0.282 176 L C 1.460 178.382 176.870 0.086 0.000 1.036 176 L CA -0.352 54.511 54.840 0.039 0.000 0.806 176 L CB 1.230 43.288 42.059 -0.001 0.000 1.220 176 L HN 1.152 nan 8.230 nan 0.000 0.429 177 G N 1.246 110.128 108.800 0.138 0.000 2.157 177 G HA2 -0.247 3.713 3.960 0.000 0.000 0.248 177 G HA3 -0.247 3.713 3.960 0.000 0.000 0.248 177 G C 0.561 175.597 174.900 0.228 0.000 0.979 177 G CA 0.209 45.480 45.100 0.286 0.000 0.650 177 G HN 0.749 nan 8.290 nan 0.000 0.529 178 D N -0.227 120.258 120.400 0.142 0.000 2.116 178 D HA -0.144 4.496 4.640 0.000 0.000 0.193 178 D C 1.675 178.009 176.300 0.057 0.000 0.998 178 D CA 1.818 55.875 54.000 0.096 0.000 0.836 178 D CB -0.076 40.781 40.800 0.095 0.000 0.951 178 D HN 0.667 nan 8.370 nan 0.000 0.449 179 H N 0.382 119.450 119.070 -0.004 0.000 2.276 179 H HA -0.045 4.511 4.556 0.000 0.000 0.301 179 H C 2.182 177.417 175.328 -0.154 0.000 1.073 179 H CA 2.446 58.450 56.048 -0.073 0.000 1.311 179 H CB -0.582 29.141 29.762 -0.065 0.000 1.379 179 H HN 0.106 nan 8.280 nan 0.000 0.494 180 G N 0.075 108.803 108.800 -0.120 0.000 2.476 180 G HA2 -0.333 3.627 3.960 0.000 0.000 0.218 180 G HA3 -0.333 3.627 3.960 0.000 0.000 0.218 180 G C 1.903 176.465 174.900 -0.564 0.000 1.164 180 G CA 1.235 46.142 45.100 -0.320 0.000 0.768 180 G HN 0.644 nan 8.290 nan 0.000 0.560 181 A N 0.070 122.603 122.820 -0.478 0.000 1.902 181 A HA -0.009 4.311 4.320 0.000 0.000 0.217 181 A C 2.535 179.951 177.584 -0.279 0.000 1.181 181 A CA 2.455 54.240 52.037 -0.420 0.000 0.623 181 A CB -0.995 17.939 19.000 -0.109 0.000 0.818 181 A HN 0.305 nan 8.150 nan 0.000 0.443 182 T N 0.607 115.019 114.554 -0.236 0.000 2.684 182 T HA -0.143 4.207 4.350 0.000 0.000 0.267 182 T C 1.767 176.318 174.700 -0.248 0.000 1.036 182 T CA 1.633 63.618 62.100 -0.192 0.000 1.148 182 T CB -0.302 68.473 68.868 -0.155 0.000 0.863 182 T HN 0.327 nan 8.240 nan 0.000 0.436 183 I N 0.854 121.181 120.570 -0.405 0.000 2.286 183 I HA -0.008 4.162 4.170 0.000 0.000 0.245 183 I C 2.359 178.328 176.117 -0.247 0.000 1.104 183 I CA 0.974 62.055 61.300 -0.365 0.000 1.397 183 I CB -1.433 36.270 38.000 -0.496 0.000 1.072 183 I HN 0.260 nan 8.210 nan 0.000 0.417 184 L N 0.754 121.804 121.223 -0.288 0.000 2.042 184 L HA -0.270 4.070 4.340 0.000 0.000 0.210 184 L C 2.388 179.168 176.870 -0.149 0.000 1.076 184 L CA 1.868 56.569 54.840 -0.230 0.000 0.749 184 L CB -0.745 41.118 42.059 -0.328 0.000 0.893 184 L HN 0.322 nan 8.230 nan 0.000 0.432 185 N N 0.189 118.804 118.700 -0.142 0.000 2.120 185 N HA -0.193 4.547 4.740 0.000 0.000 0.188 185 N C 1.847 177.324 175.510 -0.055 0.000 1.024 185 N CA 1.358 54.360 53.050 -0.081 0.000 0.852 185 N CB -0.135 38.313 38.487 -0.065 0.000 1.003 185 N HN 0.184 nan 8.380 nan 0.000 0.424 186 L N -0.011 121.176 121.223 -0.059 0.000 1.994 186 L HA -0.095 4.245 4.340 0.000 0.000 0.208 186 L C 2.643 179.499 176.870 -0.023 0.000 1.071 186 L CA 1.047 55.873 54.840 -0.024 0.000 0.745 186 L CB -0.327 41.727 42.059 -0.009 0.000 0.892 186 L HN 0.218 nan 8.230 nan 0.000 0.431 187 R N 0.115 120.589 120.500 -0.044 0.000 2.092 187 R HA -0.102 4.238 4.340 0.000 0.000 0.231 187 R C 1.530 177.814 176.300 -0.026 0.000 1.119 187 R CA 1.135 57.216 56.100 -0.031 0.000 0.970 187 R CB -0.240 30.031 30.300 -0.048 0.000 0.864 187 R HN 0.519 nan 8.270 nan 0.000 0.440 188 E N 0.543 120.721 120.200 -0.037 0.000 2.476 188 E HA 0.043 4.393 4.350 0.000 0.000 0.196 188 E C -0.534 176.055 176.600 -0.019 0.000 1.029 188 E CA -0.181 56.203 56.400 -0.027 0.000 0.896 188 E CB 0.433 30.113 29.700 -0.034 0.000 1.012 188 E HN 0.184 nan 8.360 nan 0.000 0.475 189 Q N 0.504 120.294 119.800 -0.017 0.000 2.454 189 Q HA -0.198 4.142 4.340 0.000 0.000 0.341 189 Q C 0.390 176.385 176.000 -0.009 0.000 1.437 189 Q CA 0.143 55.940 55.803 -0.009 0.000 0.935 189 Q CB -1.544 27.192 28.738 -0.003 0.000 1.164 189 Q HN 0.432 nan 8.270 nan 0.000 0.373 190 L N -0.925 120.290 121.223 -0.014 0.000 2.591 190 L HA 0.138 4.478 4.340 0.000 0.000 0.228 190 L C 1.464 178.332 176.870 -0.004 0.000 1.133 190 L CA 0.664 55.498 54.840 -0.010 0.000 0.880 190 L CB 0.019 42.068 42.059 -0.016 0.000 1.033 190 L HN 0.753 nan 8.230 nan 0.000 0.450 191 G N 0.799 109.597 108.800 -0.002 0.000 2.147 191 G HA2 -0.275 3.685 3.960 0.000 0.000 0.244 191 G HA3 -0.275 3.685 3.960 0.000 0.000 0.244 191 G C 0.377 175.279 174.900 0.003 0.000 1.005 191 G CA 0.050 45.151 45.100 0.002 0.000 0.713 191 G HN 0.350 nan 8.290 nan 0.000 0.515 192 L N 0.270 121.493 121.223 0.001 0.000 3.110 192 L HA 0.278 4.618 4.340 0.000 0.000 0.266 192 L C -0.017 176.856 176.870 0.006 0.000 1.257 192 L CA -0.831 54.012 54.840 0.004 0.000 1.038 192 L CB 0.245 42.306 42.059 0.003 0.000 1.395 192 L HN -0.000 nan 8.230 nan 0.000 0.566 193 D N 1.469 121.874 120.400 0.008 0.000 2.493 193 D HA 0.262 4.902 4.640 0.000 0.000 0.240 193 D C 1.282 177.592 176.300 0.016 0.000 1.142 193 D CA 1.529 55.537 54.000 0.014 0.000 0.872 193 D CB 1.360 42.169 40.800 0.014 0.000 1.173 193 D HN 0.379 nan 8.370 nan 0.000 0.467 194 G N 2.627 111.440 108.800 0.021 0.000 2.213 194 G HA2 -0.291 3.669 3.960 0.000 0.000 0.226 194 G HA3 -0.291 3.669 3.960 0.000 0.000 0.226 194 G C 0.833 175.746 174.900 0.022 0.000 0.992 194 G CA 0.179 45.291 45.100 0.021 0.000 0.632 194 G HN 0.528 nan 8.290 nan 0.000 0.511 195 E N -0.613 119.599 120.200 0.021 0.000 2.372 195 E HA 0.388 4.738 4.350 0.000 0.000 0.201 195 E C 0.684 177.299 176.600 0.025 0.000 0.938 195 E CA -0.082 56.331 56.400 0.021 0.000 0.944 195 E CB 0.709 30.420 29.700 0.018 0.000 0.937 195 E HN 0.437 nan 8.360 nan 0.000 0.495 196 L N 1.732 122.970 121.223 0.024 0.000 2.317 196 L HA 0.423 4.763 4.340 0.000 0.000 0.281 196 L C -0.786 176.109 176.870 0.043 0.000 1.024 196 L CA -0.837 54.018 54.840 0.025 0.000 0.810 196 L CB 1.867 43.927 42.059 0.002 0.000 1.240 196 L HN -0.178 nan 8.230 nan 0.000 0.427 197 V N 1.499 121.447 119.914 0.056 0.000 2.760 197 V HA 0.284 4.404 4.120 0.000 0.000 0.309 197 V C -0.039 176.124 176.094 0.114 0.000 1.077 197 V CA -0.684 61.671 62.300 0.091 0.000 0.910 197 V CB 2.057 33.929 31.823 0.082 0.000 1.008 197 V HN 0.787 nan 8.190 nan 0.000 0.424 198 S N 1.905 117.719 115.700 0.189 0.000 2.568 198 S HA 0.067 4.537 4.470 0.000 0.000 0.282 198 S C 0.794 175.520 174.600 0.211 0.000 1.338 198 S CA 0.201 58.556 58.200 0.258 0.000 1.045 198 S CB 0.520 64.035 63.200 0.525 0.000 0.873 198 S HN 0.966 nan 8.310 nan 0.000 0.516 199 D N 1.712 122.224 120.400 0.187 0.000 2.342 199 D HA 0.063 4.703 4.640 0.000 0.000 0.221 199 D C 0.235 176.598 176.300 0.105 0.000 1.101 199 D CA -0.339 53.736 54.000 0.124 0.000 0.837 199 D CB -1.328 39.530 40.800 0.097 0.000 0.938 199 D HN 0.346 nan 8.370 nan 0.000 0.508 200 C N 1.505 120.889 119.300 0.140 0.000 2.106 200 C HA 0.410 4.870 4.460 0.000 0.000 0.402 200 C C 0.950 175.975 174.990 0.058 0.000 1.548 200 C CA 0.305 59.378 59.018 0.092 0.000 1.432 200 C CB -2.061 25.775 27.740 0.160 0.000 2.584 200 C HN 0.580 nan 8.230 nan 0.000 0.604 201 A N 3.783 126.620 122.820 0.030 0.000 2.594 201 A HA 0.640 4.960 4.320 0.000 0.000 0.296 201 A C -0.921 176.669 177.584 0.009 0.000 1.061 201 A CA -0.454 51.598 52.037 0.026 0.000 0.689 201 A CB 0.672 19.697 19.000 0.042 0.000 1.280 201 A HN 0.568 nan 8.150 nan 0.000 0.406 202 V N 2.577 122.495 119.914 0.007 0.000 2.488 202 V HA 0.180 4.300 4.120 0.000 0.000 0.277 202 V C 0.852 176.947 176.094 0.000 0.000 1.046 202 V CA 0.220 62.518 62.300 -0.003 0.000 0.986 202 V CB 0.908 32.727 31.823 -0.008 0.000 0.989 202 V HN 0.763 nan 8.190 nan 0.000 0.475 203 L N 3.315 124.532 121.223 -0.010 0.000 2.640 203 L HA 0.033 4.373 4.340 0.000 0.000 0.230 203 L C 2.202 179.046 176.870 -0.043 0.000 1.123 203 L CA 0.180 55.005 54.840 -0.026 0.000 0.900 203 L CB -0.158 41.888 42.059 -0.021 0.000 1.146 203 L HN 0.798 nan 8.230 nan 0.000 0.484 204 T N 0.809 115.348 114.554 -0.025 0.000 2.653 204 T HA -0.163 4.187 4.350 0.000 0.000 0.268 204 T C -0.559 174.113 174.700 -0.047 0.000 1.035 204 T CA 1.676 63.763 62.100 -0.022 0.000 1.154 204 T CB -1.193 67.665 68.868 -0.018 0.000 0.862 204 T HN 0.253 nan 8.240 nan 0.000 0.441 205 P HA 0.031 nan 4.420 nan 0.000 0.218 205 P C 1.627 178.732 177.300 -0.324 0.000 1.149 205 P CA 0.432 63.471 63.100 -0.100 0.000 0.817 205 P CB -0.158 31.554 31.700 0.020 0.000 0.785 206 L N -0.598 120.353 121.223 -0.454 0.000 2.027 206 L HA -0.094 4.246 4.340 0.000 0.000 0.206 206 L C 2.198 178.956 176.870 -0.186 0.000 1.074 206 L CA 1.737 56.299 54.840 -0.465 0.000 0.745 206 L CB -1.151 40.721 42.059 -0.312 0.000 0.898 206 L HN -0.164 nan 8.230 nan 0.000 0.433 207 I N -0.737 119.778 120.570 -0.092 0.000 2.286 207 I HA -0.269 3.901 4.170 0.000 0.000 0.248 207 I C 2.261 178.431 176.117 0.088 0.000 1.115 207 I CA 0.796 62.104 61.300 0.014 0.000 1.392 207 I CB -0.426 37.621 38.000 0.080 0.000 1.065 207 I HN 0.359 nan 8.210 nan 0.000 0.418 208 Q N 0.242 120.065 119.800 0.038 0.000 2.364 208 Q HA -0.148 4.192 4.340 0.000 0.000 0.207 208 Q C 2.339 178.371 176.000 0.053 0.000 0.970 208 Q CA 1.859 57.696 55.803 0.055 0.000 0.888 208 Q CB -0.644 28.106 28.738 0.021 0.000 0.951 208 Q HN 0.663 nan 8.270 nan 0.000 0.469 209 T N -2.216 112.349 114.554 0.019 0.000 2.929 209 T HA -0.046 4.304 4.350 0.000 0.000 0.271 209 T C 1.742 176.473 174.700 0.051 0.000 1.085 209 T CA 0.702 62.819 62.100 0.029 0.000 1.125 209 T CB -0.158 68.716 68.868 0.010 0.000 0.874 209 T HN 0.213 nan 8.240 nan 0.000 0.494 210 L N -0.309 120.962 121.223 0.081 0.000 2.554 210 L HA 0.357 4.697 4.340 0.000 0.000 0.225 210 L C 2.947 179.985 176.870 0.280 0.000 1.104 210 L CA -0.131 54.779 54.840 0.115 0.000 0.866 210 L CB -0.470 41.588 42.059 -0.002 0.000 1.047 210 L HN 0.161 nan 8.230 nan 0.000 0.468 211 R N 1.065 121.723 120.500 0.263 0.000 2.103 211 R HA -0.202 4.138 4.340 0.000 0.000 0.242 211 R C 0.670 177.050 176.300 0.132 0.000 1.142 211 R CA 1.964 58.187 56.100 0.205 0.000 0.960 211 R CB 0.009 30.350 30.300 0.069 0.000 0.858 211 R HN 0.330 nan 8.270 nan 0.000 0.439 212 D N -0.111 120.351 120.400 0.105 0.000 2.363 212 D HA 0.147 4.787 4.640 0.000 0.000 0.214 212 D C -0.111 176.239 176.300 0.084 0.000 1.093 212 D CA 0.106 54.148 54.000 0.070 0.000 0.837 212 D CB 0.366 41.191 40.800 0.042 0.000 0.948 212 D HN 0.255 nan 8.370 nan 0.000 0.507 213 I N 2.032 122.674 120.570 0.120 0.000 2.301 213 I HA 0.109 4.279 4.170 0.000 0.000 0.292 213 I C -1.325 174.865 176.117 0.121 0.000 1.046 213 I CA -1.684 59.673 61.300 0.095 0.000 1.282 213 I CB 1.524 39.564 38.000 0.067 0.000 1.409 213 I HN -0.311 nan 8.210 nan 0.000 0.484 214 P HA -0.097 nan 4.420 nan 0.000 0.220 214 P C 1.529 178.881 177.300 0.087 0.000 1.148 214 P CA 0.737 63.890 63.100 0.089 0.000 0.803 214 P CB 0.260 31.992 31.700 0.054 0.000 0.782 215 G N -0.611 108.222 108.800 0.054 0.000 2.744 215 G HA2 -0.017 3.943 3.960 0.000 0.000 0.211 215 G HA3 -0.017 3.943 3.960 0.000 0.000 0.211 215 G C 0.362 175.263 174.900 0.001 0.000 1.143 215 G CA -0.033 45.081 45.100 0.023 0.000 0.788 215 G HN 0.168 nan 8.290 nan 0.000 0.534 216 V N 0.750 120.675 119.914 0.018 0.000 2.479 216 V HA 0.161 4.281 4.120 0.000 0.000 0.281 216 V C 0.914 176.967 176.094 -0.068 0.000 1.031 216 V CA 0.407 62.638 62.300 -0.115 0.000 1.038 216 V CB 1.273 32.950 31.823 -0.244 0.000 0.981 216 V HN 0.309 nan 8.190 nan 0.000 0.478 217 K N 3.110 123.413 120.400 -0.162 0.000 2.387 217 K HA 0.558 4.878 4.320 0.000 0.000 0.197 217 K C 0.365 176.896 176.600 -0.114 0.000 1.127 217 K CA 0.628 56.878 56.287 -0.061 0.000 0.950 217 K CB 1.076 33.527 32.500 -0.082 0.000 1.017 217 K HN 0.731 nan 8.250 nan 0.000 0.519 218 A N 1.022 123.670 122.820 -0.286 0.000 2.574 218 A HA 0.705 5.025 4.320 0.000 0.000 0.297 218 A C -1.996 175.450 177.584 -0.229 0.000 1.062 218 A CA -0.579 51.297 52.037 -0.270 0.000 0.686 218 A CB 1.403 20.059 19.000 -0.573 0.000 1.285 218 A HN 0.061 nan 8.150 nan 0.000 0.403 219 L N 1.182 122.373 121.223 -0.053 0.000 2.493 219 L HA 0.717 5.057 4.340 0.000 0.000 0.265 219 L C -0.394 176.562 176.870 0.143 0.000 0.954 219 L CA 0.080 54.908 54.840 -0.020 0.000 0.844 219 L CB 2.154 44.072 42.059 -0.235 0.000 1.302 219 L HN 0.874 nan 8.230 nan 0.000 0.405 220 R N 1.159 121.740 120.500 0.135 0.000 2.668 220 R HA 0.469 4.809 4.340 0.000 0.000 0.272 220 R C -1.587 174.710 176.300 -0.004 0.000 1.019 220 R CA -1.068 55.076 56.100 0.074 0.000 0.894 220 R CB 2.215 32.551 30.300 0.059 0.000 1.228 220 R HN 0.689 nan 8.270 nan 0.000 0.460 221 D N 0.641 121.036 120.400 -0.009 0.000 2.358 221 D HA 0.374 5.014 4.640 0.000 0.000 0.244 221 D C -0.415 175.854 176.300 -0.052 0.000 1.163 221 D CA -0.646 53.337 54.000 -0.027 0.000 0.945 221 D CB 0.931 41.721 40.800 -0.015 0.000 1.152 221 D HN 0.518 nan 8.370 nan 0.000 0.451 222 A N 0.425 123.215 122.820 -0.051 0.000 3.159 222 A HA 0.462 4.782 4.320 0.000 0.000 0.330 222 A C 0.689 178.250 177.584 -0.038 0.000 1.032 222 A CA -0.270 51.731 52.037 -0.060 0.000 0.841 222 A CB -0.445 18.514 19.000 -0.069 0.000 1.093 222 A HN 0.631 nan 8.150 nan 0.000 0.478 223 T N -1.154 113.374 114.554 -0.043 0.000 3.203 223 T HA 0.188 4.538 4.350 0.000 0.000 0.183 223 T C 0.985 175.667 174.700 -0.030 0.000 0.730 223 T CA 0.017 62.092 62.100 -0.042 0.000 2.473 223 T CB -0.374 68.461 68.868 -0.056 0.000 2.163 223 T HN 0.541 nan 8.240 nan 0.000 0.381 224 R N 1.551 122.023 120.500 -0.045 0.000 2.537 224 R HA 0.307 4.647 4.340 0.000 0.000 0.281 224 R C 1.337 177.615 176.300 -0.037 0.000 0.988 224 R CA 1.144 57.220 56.100 -0.040 0.000 1.077 224 R CB -0.571 29.691 30.300 -0.063 0.000 0.932 224 R HN 1.051 nan 8.270 nan 0.000 0.409 225 G N 2.441 111.228 108.800 -0.022 0.000 2.205 225 G HA2 -0.283 3.677 3.960 0.000 0.000 0.261 225 G HA3 -0.283 3.677 3.960 0.000 0.000 0.261 225 G C 0.711 175.594 174.900 -0.028 0.000 0.980 225 G CA 0.157 45.237 45.100 -0.033 0.000 0.632 225 G HN 1.435 nan 8.290 nan 0.000 0.533 226 G N -1.322 107.470 108.800 -0.012 0.000 2.598 226 G HA2 -0.098 3.862 3.960 0.000 0.000 0.269 226 G HA3 -0.098 3.862 3.960 0.000 0.000 0.269 226 G C 1.145 176.013 174.900 -0.053 0.000 1.289 226 G CA 1.417 46.511 45.100 -0.011 0.000 0.926 226 G HN 1.311 nan 8.290 nan 0.000 0.567 227 V N 0.838 120.717 119.914 -0.059 0.000 2.490 227 V HA -0.189 3.931 4.120 0.000 0.000 0.250 227 V C 2.737 178.779 176.094 -0.087 0.000 1.061 227 V CA 2.590 64.835 62.300 -0.092 0.000 1.064 227 V CB -0.704 31.071 31.823 -0.081 0.000 0.670 227 V HN 0.762 nan 8.190 nan 0.000 0.461 228 N N 0.974 119.645 118.700 -0.049 0.000 2.069 228 N HA -0.191 4.549 4.740 0.000 0.000 0.191 228 N C 1.852 177.399 175.510 0.061 0.000 1.031 228 N CA 2.051 55.111 53.050 0.016 0.000 0.852 228 N CB -0.391 38.088 38.487 -0.013 0.000 1.018 228 N HN 0.434 nan 8.380 nan 0.000 0.423 229 A N 0.226 123.026 122.820 -0.032 0.000 1.908 229 A HA -0.104 4.216 4.320 0.000 0.000 0.218 229 A C 2.585 180.131 177.584 -0.063 0.000 1.181 229 A CA 1.843 53.851 52.037 -0.049 0.000 0.627 229 A CB -0.940 18.018 19.000 -0.071 0.000 0.818 229 A HN 0.176 nan 8.150 nan 0.000 0.445 230 V N 0.362 120.182 119.914 -0.156 0.000 2.295 230 V HA -0.256 3.864 4.120 0.000 0.000 0.246 230 V C 2.763 178.579 176.094 -0.464 0.000 1.049 230 V CA 2.065 64.153 62.300 -0.354 0.000 1.024 230 V CB -1.013 30.531 31.823 -0.465 0.000 0.648 230 V HN 0.608 nan 8.190 nan 0.000 0.447 231 V N -1.423 118.313 119.914 -0.296 0.000 2.407 231 V HA -0.286 3.834 4.120 0.000 0.000 0.248 231 V C 2.212 178.248 176.094 -0.097 0.000 1.055 231 V CA 2.296 64.472 62.300 -0.207 0.000 1.049 231 V CB -1.354 30.386 31.823 -0.140 0.000 0.662 231 V HN 0.575 nan 8.190 nan 0.000 0.455 232 H N 0.833 119.857 119.070 -0.078 0.000 2.357 232 H HA -0.025 4.531 4.556 0.000 0.000 0.301 232 H C 2.408 177.739 175.328 0.004 0.000 1.082 232 H CA 2.125 58.155 56.048 -0.030 0.000 1.342 232 H CB -0.095 29.641 29.762 -0.044 0.000 1.389 232 H HN 0.539 nan 8.280 nan 0.000 0.511 233 E N -0.315 119.946 120.200 0.102 0.000 2.077 233 E HA -0.153 4.197 4.350 0.000 0.000 0.193 233 E C 1.489 178.224 176.600 0.226 0.000 0.989 233 E CA 0.881 57.346 56.400 0.109 0.000 0.800 233 E CB -0.064 29.668 29.700 0.053 0.000 0.746 233 E HN 0.321 nan 8.360 nan 0.000 0.452 234 F N 0.743 120.694 119.950 0.002 0.000 2.102 234 F HA -0.132 4.395 4.527 0.000 0.000 0.298 234 F C 2.372 178.159 175.800 -0.021 0.000 1.105 234 F CA 1.029 59.021 58.000 -0.015 0.000 1.239 234 F CB -1.186 37.796 39.000 -0.030 0.000 0.991 234 F HN 0.021 nan 8.300 nan 0.000 0.474 235 A N -0.167 122.753 122.820 0.167 0.000 1.898 235 A HA -0.004 4.316 4.320 0.000 0.000 0.216 235 A C 2.446 180.061 177.584 0.052 0.000 1.181 235 A CA 1.763 53.836 52.037 0.060 0.000 0.620 235 A CB -1.215 17.774 19.000 -0.018 0.000 0.819 235 A HN 0.274 nan 8.150 nan 0.000 0.442 236 A N -0.372 122.491 122.820 0.071 0.000 1.972 236 A HA 0.213 4.533 4.320 0.000 0.000 0.219 236 A C 2.379 179.994 177.584 0.052 0.000 1.169 236 A CA 1.893 53.966 52.037 0.060 0.000 0.635 236 A CB -0.714 18.328 19.000 0.070 0.000 0.810 236 A HN 0.974 nan 8.150 nan 0.000 0.446 237 A N -0.809 122.051 122.820 0.066 0.000 1.970 237 A HA -0.047 4.273 4.320 0.000 0.000 0.216 237 A C 2.175 179.769 177.584 0.016 0.000 1.170 237 A CA 1.514 53.579 52.037 0.047 0.000 0.645 237 A CB -0.989 18.050 19.000 0.065 0.000 0.816 237 A HN 1.187 nan 8.150 nan 0.000 0.447 238 C N -3.188 116.117 119.300 0.007 0.000 2.926 238 C HA 0.556 5.016 4.460 0.000 0.000 0.272 238 C C 1.784 176.769 174.990 -0.007 0.000 1.249 238 C CA 0.159 59.168 59.018 -0.015 0.000 1.691 238 C CB -0.588 27.127 27.740 -0.041 0.000 1.983 238 C HN 1.549 nan 8.230 nan 0.000 0.615 239 G N 0.650 109.452 108.800 0.003 0.000 2.179 239 G HA2 -0.243 3.717 3.960 0.000 0.000 0.257 239 G HA3 -0.243 3.717 3.960 0.000 0.000 0.257 239 G C -0.019 174.879 174.900 -0.003 0.000 1.010 239 G CA 0.419 45.521 45.100 0.002 0.000 0.736 239 G HN 0.781 nan 8.290 nan 0.000 0.513 240 C N -0.948 118.349 119.300 -0.005 0.000 2.630 240 C HA 0.933 5.393 4.460 0.000 0.000 0.346 240 C C 1.184 176.167 174.990 -0.011 0.000 1.245 240 C CA -0.128 58.884 59.018 -0.010 0.000 1.804 240 C CB 1.417 29.147 27.740 -0.015 0.000 2.279 240 C HN 0.821 nan 8.230 nan 0.000 0.498 241 G N 0.006 108.796 108.800 -0.017 0.000 2.477 241 G HA2 0.714 4.674 3.960 0.000 0.000 0.304 241 G HA3 0.714 4.674 3.960 0.000 0.000 0.304 241 G C -1.121 173.762 174.900 -0.028 0.000 1.175 241 G CA -0.305 44.779 45.100 -0.028 0.000 0.907 241 G HN 0.675 nan 8.290 nan 0.000 0.509 242 I N 0.097 120.639 120.570 -0.047 0.000 2.533 242 I HA 0.289 4.459 4.170 0.000 0.000 0.290 242 I C -0.661 175.425 176.117 -0.051 0.000 1.056 242 I CA -0.488 60.789 61.300 -0.038 0.000 1.057 242 I CB 2.550 40.535 38.000 -0.025 0.000 1.240 242 I HN 0.431 nan 8.210 nan 0.000 0.423 243 E N 6.480 126.659 120.200 -0.034 0.000 2.165 243 E HA 0.513 4.863 4.350 0.000 0.000 0.266 243 E C -1.122 175.459 176.600 -0.032 0.000 0.889 243 E CA -0.758 55.621 56.400 -0.035 0.000 0.756 243 E CB 2.477 32.162 29.700 -0.026 0.000 1.131 243 E HN 0.269 nan 8.360 nan 0.000 0.411 244 I N 1.922 122.469 120.570 -0.038 0.000 2.412 244 I HA 0.159 4.329 4.170 0.000 0.000 0.296 244 I C 0.378 176.474 176.117 -0.035 0.000 0.987 244 I CA -0.598 60.680 61.300 -0.037 0.000 1.180 244 I CB 1.559 39.532 38.000 -0.046 0.000 1.340 244 I HN 0.370 nan 8.210 nan 0.000 0.455 245 S N 4.755 120.436 115.700 -0.031 0.000 2.452 245 S HA 0.152 4.622 4.470 0.000 0.000 0.284 245 S C 1.083 175.659 174.600 -0.039 0.000 1.171 245 S CA -0.357 57.824 58.200 -0.033 0.000 1.064 245 S CB 0.593 63.778 63.200 -0.025 0.000 0.967 245 S HN 0.687 nan 8.310 nan 0.000 0.484 246 E N 3.452 123.624 120.200 -0.047 0.000 2.077 246 E HA -0.147 4.203 4.350 0.000 0.000 0.193 246 E C 1.824 178.394 176.600 -0.049 0.000 0.989 246 E CA 1.622 57.990 56.400 -0.054 0.000 0.800 246 E CB -0.155 29.507 29.700 -0.064 0.000 0.746 246 E HN 0.880 nan 8.360 nan 0.000 0.452 247 S N -0.133 115.539 115.700 -0.047 0.000 2.453 247 S HA 0.019 4.489 4.470 0.000 0.000 0.231 247 S C 1.954 176.538 174.600 -0.027 0.000 1.005 247 S CA 0.678 58.855 58.200 -0.039 0.000 0.949 247 S CB 0.188 63.364 63.200 -0.040 0.000 0.774 247 S HN 0.341 nan 8.310 nan 0.000 0.510 248 A N 1.183 123.988 122.820 -0.025 0.000 2.123 248 A HA 0.415 4.735 4.320 0.000 0.000 0.214 248 A C 0.950 178.525 177.584 -0.014 0.000 1.152 248 A CA -0.087 51.941 52.037 -0.015 0.000 0.728 248 A CB -0.493 18.499 19.000 -0.014 0.000 0.814 248 A HN 0.556 nan 8.150 nan 0.000 0.464 249 L N 2.248 123.457 121.223 -0.024 0.000 2.500 249 L HA 0.169 4.509 4.340 0.000 0.000 0.272 249 L C -2.116 174.745 176.870 -0.015 0.000 1.149 249 L CA -1.353 53.473 54.840 -0.025 0.000 0.897 249 L CB 0.270 42.305 42.059 -0.041 0.000 1.178 249 L HN 0.163 nan 8.230 nan 0.000 0.473 250 P HA 0.207 nan 4.420 nan 0.000 0.281 250 P C -0.890 176.414 177.300 0.006 0.000 1.286 250 P CA -0.155 62.949 63.100 0.006 0.000 0.772 250 P CB 1.269 32.981 31.700 0.019 0.000 0.862 251 V N 4.605 124.523 119.914 0.006 0.000 2.524 251 V HA 0.239 4.359 4.120 0.000 0.000 0.297 251 V C 0.533 176.640 176.094 0.021 0.000 1.035 251 V CA -0.902 61.405 62.300 0.012 0.000 0.867 251 V CB 1.876 33.696 31.823 -0.005 0.000 1.004 251 V HN 0.402 nan 8.190 nan 0.000 0.426 252 K N 4.882 125.302 120.400 0.033 0.000 2.469 252 K HA 0.117 4.437 4.320 0.000 0.000 0.274 252 K C -1.572 175.047 176.600 0.031 0.000 0.983 252 K CA -1.038 55.268 56.287 0.032 0.000 0.974 252 K CB 0.808 33.332 32.500 0.040 0.000 0.913 252 K HN 0.336 nan 8.250 nan 0.000 0.493 253 P HA -0.252 nan 4.420 nan 0.000 0.216 253 P C 0.836 178.153 177.300 0.028 0.000 1.153 253 P CA 1.557 64.670 63.100 0.022 0.000 0.858 253 P CB 0.140 31.851 31.700 0.017 0.000 0.789 254 A N -0.924 121.915 122.820 0.031 0.000 1.969 254 A HA -0.130 4.190 4.320 0.000 0.000 0.218 254 A C 2.288 179.901 177.584 0.049 0.000 1.169 254 A CA 1.601 53.658 52.037 0.033 0.000 0.635 254 A CB -1.587 17.429 19.000 0.028 0.000 0.810 254 A HN 0.046 nan 8.150 nan 0.000 0.445 255 V N 0.062 120.015 119.914 0.065 0.000 2.379 255 V HA -0.246 3.874 4.120 0.000 0.000 0.245 255 V C 2.553 178.715 176.094 0.114 0.000 1.044 255 V CA 2.040 64.409 62.300 0.115 0.000 1.036 255 V CB -0.850 31.053 31.823 0.134 0.000 0.664 255 V HN 0.533 nan 8.190 nan 0.000 0.453 256 R N 0.485 121.023 120.500 0.063 0.000 2.103 256 R HA -0.165 4.175 4.340 0.000 0.000 0.242 256 R C 2.489 178.816 176.300 0.046 0.000 1.142 256 R CA 1.650 57.773 56.100 0.039 0.000 0.960 256 R CB -0.997 29.315 30.300 0.019 0.000 0.858 256 R HN 0.591 nan 8.270 nan 0.000 0.439 257 G N 0.584 109.411 108.800 0.045 0.000 2.440 257 G HA2 -0.241 3.719 3.960 0.000 0.000 0.218 257 G HA3 -0.241 3.719 3.960 0.000 0.000 0.218 257 G C 1.483 176.414 174.900 0.052 0.000 1.154 257 G CA 0.940 46.063 45.100 0.039 0.000 0.767 257 G HN 0.157 nan 8.290 nan 0.000 0.552 258 V N 0.470 120.430 119.914 0.077 0.000 2.307 258 V HA -0.209 3.911 4.120 0.000 0.000 0.245 258 V C 3.081 179.265 176.094 0.150 0.000 1.045 258 V CA 1.737 64.096 62.300 0.098 0.000 1.024 258 V CB -0.734 31.144 31.823 0.091 0.000 0.651 258 V HN 0.514 nan 8.190 nan 0.000 0.449 259 C N 0.013 119.417 119.300 0.172 0.000 2.398 259 C HA -0.213 4.247 4.460 0.000 0.000 0.276 259 C C 2.706 177.730 174.990 0.057 0.000 1.222 259 C CA 1.374 60.455 59.018 0.105 0.000 1.746 259 C CB -1.055 26.694 27.740 0.015 0.000 2.039 259 C HN 0.631 nan 8.230 nan 0.000 0.470 260 E N 0.093 120.318 120.200 0.042 0.000 2.077 260 E HA -0.210 4.140 4.350 0.000 0.000 0.193 260 E C 1.974 178.591 176.600 0.029 0.000 0.989 260 E CA 0.985 57.401 56.400 0.026 0.000 0.800 260 E CB -0.237 29.475 29.700 0.019 0.000 0.746 260 E HN 0.459 nan 8.360 nan 0.000 0.452 261 L N 0.111 121.357 121.223 0.037 0.000 2.109 261 L HA -0.069 4.271 4.340 0.000 0.000 0.207 261 L C 1.763 178.654 176.870 0.035 0.000 1.086 261 L CA 1.536 56.394 54.840 0.031 0.000 0.760 261 L CB 0.083 42.157 42.059 0.026 0.000 0.910 261 L HN 0.120 nan 8.230 nan 0.000 0.437 262 L N -1.883 119.373 121.223 0.055 0.000 2.556 262 L HA 0.325 4.665 4.340 0.000 0.000 0.226 262 L C 1.549 178.453 176.870 0.056 0.000 1.089 262 L CA 0.575 55.451 54.840 0.061 0.000 0.864 262 L CB -0.334 41.778 42.059 0.089 0.000 1.067 262 L HN 0.397 nan 8.230 nan 0.000 0.477 263 G N 1.117 109.946 108.800 0.048 0.000 2.155 263 G HA2 -0.270 3.690 3.960 0.000 0.000 0.257 263 G HA3 -0.270 3.690 3.960 0.000 0.000 0.257 263 G C 0.195 175.105 174.900 0.016 0.000 0.983 263 G CA 0.111 45.225 45.100 0.023 0.000 0.676 263 G HN 0.211 nan 8.290 nan 0.000 0.528 264 L N 0.065 121.320 121.223 0.054 0.000 2.399 264 L HA 0.536 4.876 4.340 0.000 0.000 0.265 264 L C 0.144 176.900 176.870 -0.190 0.000 1.089 264 L CA -1.018 53.840 54.840 0.031 0.000 0.802 264 L CB 1.011 43.216 42.059 0.243 0.000 1.180 264 L HN 0.033 nan 8.230 nan 0.000 0.454 265 D N 0.587 120.788 120.400 -0.331 0.000 2.249 265 D HA 0.267 4.907 4.640 0.000 0.000 0.246 265 D C 0.599 176.343 176.300 -0.926 0.000 1.114 265 D CA -0.158 53.572 54.000 -0.450 0.000 0.854 265 D CB 2.120 42.765 40.800 -0.258 0.000 1.132 265 D HN 0.585 nan 8.370 nan 0.000 0.461 266 A N 4.215 126.550 122.820 -0.808 0.000 2.070 266 A HA -0.118 4.202 4.320 0.000 0.000 0.220 266 A C 2.234 179.585 177.584 -0.388 0.000 1.159 266 A CA 0.861 52.446 52.037 -0.753 0.000 0.656 266 A CB -0.421 18.396 19.000 -0.304 0.000 0.800 266 A HN 0.735 nan 8.150 nan 0.000 0.453 267 L N -0.405 120.646 121.223 -0.287 0.000 2.275 267 L HA -0.137 4.203 4.340 0.000 0.000 0.215 267 L C 1.607 178.400 176.870 -0.128 0.000 1.119 267 L CA 0.780 55.525 54.840 -0.159 0.000 0.790 267 L CB -0.347 41.639 42.059 -0.121 0.000 0.919 267 L HN 0.357 nan 8.230 nan 0.000 0.443 268 N N -1.135 117.456 118.700 -0.182 0.000 2.325 268 N HA 0.041 4.781 4.740 0.000 0.000 0.182 268 N C 0.062 175.649 175.510 0.129 0.000 1.088 268 N CA 0.197 53.215 53.050 -0.054 0.000 0.879 268 N CB 0.313 38.768 38.487 -0.053 0.000 0.983 268 N HN 0.020 nan 8.380 nan 0.000 0.471 269 F N 1.972 121.906 119.950 -0.026 0.000 2.456 269 F HA 0.329 4.856 4.527 0.000 0.000 0.358 269 F C 1.194 176.992 175.800 -0.003 0.000 1.095 269 F CA -1.936 56.054 58.000 -0.016 0.000 1.216 269 F CB -0.298 38.694 39.000 -0.015 0.000 1.125 269 F HN -0.157 nan 8.300 nan 0.000 0.549 270 A N 4.917 127.853 122.820 0.194 0.000 2.531 270 A HA 0.172 4.492 4.320 0.000 0.000 0.236 270 A C 0.381 178.051 177.584 0.143 0.000 1.062 270 A CA -0.204 51.909 52.037 0.126 0.000 0.760 270 A CB -0.187 18.885 19.000 0.120 0.000 0.995 270 A HN 0.771 nan 8.150 nan 0.000 0.501 271 N N 1.221 119.961 118.700 0.066 0.000 2.384 271 N HA 0.358 5.098 4.740 0.000 0.000 0.301 271 N C -0.449 175.037 175.510 -0.041 0.000 1.133 271 N CA -0.538 52.542 53.050 0.050 0.000 0.853 271 N CB 1.787 40.294 38.487 0.034 0.000 1.241 271 N HN 0.663 nan 8.380 nan 0.000 0.502 272 E N -0.023 120.143 120.200 -0.056 0.000 2.714 272 E HA 0.224 4.574 4.350 0.000 0.000 0.219 272 E C 0.190 176.771 176.600 -0.030 0.000 0.979 272 E CA -0.034 56.297 56.400 -0.115 0.000 1.092 272 E CB 0.971 30.496 29.700 -0.292 0.000 1.049 272 E HN 0.826 nan 8.360 nan 0.000 0.487 273 G N 1.052 109.853 108.800 0.003 0.000 5.482 273 G HA2 0.121 4.081 3.960 0.000 0.000 0.208 273 G HA3 0.121 4.081 3.960 0.000 0.000 0.208 273 G C -0.067 174.842 174.900 0.016 0.000 0.756 273 G CA -0.360 44.750 45.100 0.016 0.000 0.682 273 G HN -0.221 nan 8.290 nan 0.000 0.405 274 K N 0.643 121.045 120.400 0.004 0.000 2.426 274 K HA 0.629 4.949 4.320 0.000 0.000 0.251 274 K C -0.868 175.721 176.600 -0.019 0.000 0.941 274 K CA -0.596 55.691 56.287 -0.001 0.000 0.808 274 K CB 2.832 35.335 32.500 0.005 0.000 1.265 274 K HN 0.094 nan 8.250 nan 0.000 0.432 275 L N 1.257 122.464 121.223 -0.027 0.000 2.334 275 L HA 0.556 4.896 4.340 0.000 0.000 0.273 275 L C -0.258 176.586 176.870 -0.045 0.000 1.013 275 L CA -1.399 53.417 54.840 -0.039 0.000 0.816 275 L CB 1.868 43.894 42.059 -0.055 0.000 1.278 275 L HN 0.115 nan 8.230 nan 0.000 0.431 276 V N 3.786 123.671 119.914 -0.050 0.000 2.398 276 V HA 0.481 4.601 4.120 0.000 0.000 0.286 276 V C -0.067 176.056 176.094 0.048 0.000 1.026 276 V CA -0.278 61.997 62.300 -0.041 0.000 0.868 276 V CB 1.663 33.391 31.823 -0.158 0.000 0.982 276 V HN 0.481 nan 8.190 nan 0.000 0.443 277 I N 3.790 124.386 120.570 0.044 0.000 2.498 277 I HA 0.750 4.920 4.170 0.000 0.000 0.290 277 I C 0.070 176.200 176.117 0.022 0.000 1.032 277 I CA -0.667 60.628 61.300 -0.008 0.000 1.073 277 I CB 2.044 39.971 38.000 -0.121 0.000 1.251 277 I HN 0.637 nan 8.210 nan 0.000 0.426 278 A N 6.369 129.163 122.820 -0.044 0.000 2.288 278 A HA 0.851 5.171 4.320 0.000 0.000 0.320 278 A C -0.481 177.014 177.584 -0.147 0.000 1.217 278 A CA -0.534 51.444 52.037 -0.098 0.000 0.840 278 A CB 1.166 20.029 19.000 -0.229 0.000 1.179 278 A HN 0.644 nan 8.150 nan 0.000 0.504 279 V N 0.194 120.046 119.914 -0.102 0.000 3.001 279 V HA 0.610 4.730 4.120 0.000 0.000 0.314 279 V C -0.271 175.785 176.094 -0.062 0.000 1.099 279 V CA -1.056 61.189 62.300 -0.092 0.000 0.989 279 V CB 1.439 33.212 31.823 -0.085 0.000 1.040 279 V HN 0.893 nan 8.190 nan 0.000 0.434 280 E N 1.366 121.538 120.200 -0.046 0.000 2.442 280 E HA 0.084 4.434 4.350 0.000 0.000 0.262 280 E C 0.947 177.531 176.600 -0.028 0.000 1.004 280 E CA 0.214 56.595 56.400 -0.031 0.000 0.928 280 E CB 0.963 30.653 29.700 -0.017 0.000 0.937 280 E HN 0.705 nan 8.360 nan 0.000 0.446 281 R N 2.979 123.465 120.500 -0.023 0.000 2.119 281 R HA -0.237 4.103 4.340 0.000 0.000 0.246 281 R C 1.166 177.457 176.300 -0.016 0.000 1.146 281 R CA 1.814 57.902 56.100 -0.019 0.000 0.962 281 R CB 0.027 30.318 30.300 -0.015 0.000 0.863 281 R HN 0.444 nan 8.270 nan 0.000 0.442 282 N N -0.380 118.312 118.700 -0.013 0.000 2.550 282 N HA -0.040 4.700 4.740 0.000 0.000 0.186 282 N C 0.685 176.189 175.510 -0.009 0.000 1.110 282 N CA 1.018 54.062 53.050 -0.009 0.000 0.912 282 N CB 0.456 38.940 38.487 -0.005 0.000 0.968 282 N HN 0.352 nan 8.380 nan 0.000 0.448 283 A N -0.264 122.547 122.820 -0.015 0.000 2.252 283 A HA 0.451 4.771 4.320 0.000 0.000 0.213 283 A C 2.139 179.706 177.584 -0.028 0.000 1.188 283 A CA 0.582 52.609 52.037 -0.017 0.000 0.863 283 A CB -0.047 18.944 19.000 -0.017 0.000 0.893 283 A HN 0.168 nan 8.150 nan 0.000 0.495 284 A N 0.534 123.336 122.820 -0.030 0.000 1.892 284 A HA -0.208 4.112 4.320 0.000 0.000 0.218 284 A C 1.881 179.441 177.584 -0.041 0.000 1.188 284 A CA 1.897 53.910 52.037 -0.039 0.000 0.631 284 A CB -0.386 18.595 19.000 -0.030 0.000 0.822 284 A HN 0.390 nan 8.150 nan 0.000 0.447 285 E N -0.714 119.471 120.200 -0.025 0.000 2.152 285 E HA -0.187 4.163 4.350 0.000 0.000 0.192 285 E C 2.138 178.724 176.600 -0.022 0.000 0.983 285 E CA 1.182 57.571 56.400 -0.019 0.000 0.818 285 E CB -0.373 29.326 29.700 -0.002 0.000 0.758 285 E HN 0.853 nan 8.360 nan 0.000 0.467 286 Q N 0.706 120.494 119.800 -0.020 0.000 2.079 286 Q HA -0.106 4.234 4.340 0.000 0.000 0.200 286 Q C 2.158 178.138 176.000 -0.032 0.000 0.974 286 Q CA 1.251 57.045 55.803 -0.015 0.000 0.840 286 Q CB 0.238 28.972 28.738 -0.006 0.000 0.898 286 Q HN 0.088 nan 8.270 nan 0.000 0.430 287 V N 1.217 121.100 119.914 -0.051 0.000 2.358 287 V HA -0.273 3.847 4.120 0.000 0.000 0.246 287 V C 2.414 178.435 176.094 -0.121 0.000 1.047 287 V CA 1.392 63.646 62.300 -0.078 0.000 1.035 287 V CB -0.541 31.227 31.823 -0.091 0.000 0.658 287 V HN 0.403 nan 8.190 nan 0.000 0.452 288 L N 0.016 121.149 121.223 -0.150 0.000 2.042 288 L HA -0.211 4.129 4.340 0.000 0.000 0.210 288 L C 2.739 179.415 176.870 -0.324 0.000 1.076 288 L CA 1.723 56.383 54.840 -0.299 0.000 0.749 288 L CB -0.725 41.185 42.059 -0.247 0.000 0.893 288 L HN 0.397 nan 8.230 nan 0.000 0.432 289 A N -0.207 122.549 122.820 -0.107 0.000 1.902 289 A HA -0.205 4.115 4.320 0.000 0.000 0.217 289 A C 2.485 180.075 177.584 0.011 0.000 1.181 289 A CA 1.794 53.832 52.037 0.002 0.000 0.623 289 A CB -0.671 18.344 19.000 0.026 0.000 0.818 289 A HN 0.448 nan 8.150 nan 0.000 0.443 290 A N -0.370 122.439 122.820 -0.018 0.000 1.902 290 A HA -0.005 4.315 4.320 0.000 0.000 0.217 290 A C 2.161 179.753 177.584 0.013 0.000 1.181 290 A CA 1.483 53.523 52.037 0.006 0.000 0.623 290 A CB -0.551 18.446 19.000 -0.006 0.000 0.818 290 A HN 0.476 nan 8.150 nan 0.000 0.443 291 L N -1.760 119.433 121.223 -0.051 0.000 2.072 291 L HA -0.149 4.191 4.340 0.000 0.000 0.205 291 L C 2.427 179.340 176.870 0.072 0.000 1.079 291 L CA 1.427 56.246 54.840 -0.034 0.000 0.752 291 L CB -0.721 41.263 42.059 -0.125 0.000 0.906 291 L HN 0.511 nan 8.230 nan 0.000 0.436 292 H N -0.931 118.163 119.070 0.040 0.000 2.491 292 H HA -0.104 4.452 4.556 0.000 0.000 0.290 292 H C 2.470 177.824 175.328 0.044 0.000 1.050 292 H CA 0.922 56.992 56.048 0.037 0.000 1.309 292 H CB 0.247 30.023 29.762 0.022 0.000 1.392 292 H HN 0.393 nan 8.280 nan 0.000 0.554 293 S N -0.232 115.570 115.700 0.171 0.000 2.461 293 S HA -0.121 4.349 4.470 0.000 0.000 0.228 293 S C 0.871 175.536 174.600 0.108 0.000 1.005 293 S CA 0.292 58.560 58.200 0.114 0.000 0.942 293 S CB 0.007 63.263 63.200 0.093 0.000 0.776 293 S HN 0.395 nan 8.310 nan 0.000 0.514 294 H N 1.983 121.085 119.070 0.053 0.000 2.458 294 H HA 0.342 4.898 4.556 0.000 0.000 0.330 294 H C -2.199 173.156 175.328 0.044 0.000 1.111 294 H CA -1.845 54.227 56.048 0.040 0.000 1.245 294 H CB 1.997 31.778 29.762 0.032 0.000 1.456 294 H HN -0.028 nan 8.280 nan 0.000 0.488 295 P HA -0.131 nan 4.420 nan 0.000 0.217 295 P C 1.494 178.878 177.300 0.140 0.000 1.148 295 P CA 1.096 64.184 63.100 -0.019 0.000 0.828 295 P CB 0.267 31.897 31.700 -0.118 0.000 0.783 296 L N -2.340 119.097 121.223 0.357 0.000 2.478 296 L HA 0.094 4.434 4.340 0.000 0.000 0.223 296 L C 1.945 178.905 176.870 0.150 0.000 1.140 296 L CA 0.960 55.937 54.840 0.229 0.000 0.842 296 L CB -0.681 41.498 42.059 0.200 0.000 0.953 296 L HN 0.050 nan 8.230 nan 0.000 0.452 297 G N -0.315 108.591 108.800 0.177 0.000 3.651 297 G HA2 0.022 3.982 3.960 0.000 0.000 0.279 297 G HA3 0.022 3.982 3.960 0.000 0.000 0.279 297 G C 1.329 176.344 174.900 0.192 0.000 1.024 297 G CA -0.192 44.984 45.100 0.126 0.000 0.813 297 G HN 0.354 nan 8.290 nan 0.000 0.518 298 K N -0.040 120.462 120.400 0.169 0.000 2.209 298 K HA -0.046 4.274 4.320 0.000 0.000 0.204 298 K C 0.493 177.184 176.600 0.150 0.000 1.048 298 K CA 1.422 57.800 56.287 0.152 0.000 0.940 298 K CB 0.122 32.659 32.500 0.063 0.000 0.729 298 K HN 0.014 nan 8.250 nan 0.000 0.451 299 D N 1.053 121.538 120.400 0.142 0.000 2.424 299 D HA 0.189 4.829 4.640 0.000 0.000 0.220 299 D C -0.289 176.106 176.300 0.158 0.000 1.150 299 D CA -0.019 54.049 54.000 0.114 0.000 0.831 299 D CB 0.708 41.547 40.800 0.065 0.000 0.981 299 D HN 0.378 nan 8.370 nan 0.000 0.500 300 A N 0.897 123.847 122.820 0.216 0.000 2.531 300 A HA 0.485 4.805 4.320 0.000 0.000 0.236 300 A C 0.344 178.001 177.584 0.121 0.000 1.062 300 A CA 0.217 52.305 52.037 0.085 0.000 0.760 300 A CB 0.359 19.304 19.000 -0.091 0.000 0.995 300 A HN 0.216 nan 8.150 nan 0.000 0.501 301 A N 1.833 124.675 122.820 0.037 0.000 2.549 301 A HA 0.608 4.928 4.320 0.000 0.000 0.297 301 A C -0.861 176.723 177.584 -0.000 0.000 1.061 301 A CA -0.671 51.389 52.037 0.038 0.000 0.690 301 A CB 0.692 19.719 19.000 0.046 0.000 1.287 301 A HN 0.827 nan 8.150 nan 0.000 0.402 302 L N 1.715 122.938 121.223 -0.001 0.000 2.455 302 L HA 0.291 4.631 4.340 0.000 0.000 0.272 302 L C 1.138 178.004 176.870 -0.007 0.000 1.174 302 L CA 0.818 55.653 54.840 -0.009 0.000 0.869 302 L CB 0.531 42.586 42.059 -0.006 0.000 1.130 302 L HN 0.722 nan 8.230 nan 0.000 0.474 303 I N -0.677 119.886 120.570 -0.011 0.000 4.439 303 I HA 0.676 4.846 4.170 0.000 0.000 0.331 303 I C 0.609 176.716 176.117 -0.017 0.000 1.345 303 I CA 0.099 61.390 61.300 -0.015 0.000 1.193 303 I CB 0.483 38.471 38.000 -0.020 0.000 1.221 303 I HN 0.530 nan 8.210 nan 0.000 0.429 304 G N 0.669 109.462 108.800 -0.012 0.000 2.340 304 G HA2 0.460 4.420 3.960 0.000 0.000 0.299 304 G HA3 0.460 4.420 3.960 0.000 0.000 0.299 304 G C -2.164 172.732 174.900 -0.007 0.000 1.291 304 G CA -0.430 44.663 45.100 -0.012 0.000 0.841 304 G HN 0.183 nan 8.290 nan 0.000 0.500 305 E N -0.933 119.263 120.200 -0.007 0.000 2.372 305 E HA 0.509 4.859 4.350 0.000 0.000 0.279 305 E C -1.266 175.330 176.600 -0.007 0.000 0.946 305 E CA -0.654 55.741 56.400 -0.008 0.000 0.769 305 E CB 2.774 32.467 29.700 -0.011 0.000 1.230 305 E HN 0.368 nan 8.360 nan 0.000 0.442 306 V N 3.448 123.356 119.914 -0.009 0.000 2.530 306 V HA 0.304 4.424 4.120 0.000 0.000 0.282 306 V C 0.373 176.457 176.094 -0.016 0.000 1.048 306 V CA -0.282 62.011 62.300 -0.012 0.000 0.997 306 V CB 0.808 32.618 31.823 -0.021 0.000 0.987 306 V HN 0.467 nan 8.190 nan 0.000 0.477 307 V N 1.824 121.729 119.914 -0.016 0.000 3.074 307 V HA 0.561 4.681 4.120 0.000 0.000 0.314 307 V C 0.885 176.970 176.094 -0.015 0.000 1.117 307 V CA -0.524 61.767 62.300 -0.015 0.000 1.014 307 V CB 1.916 33.730 31.823 -0.015 0.000 1.057 307 V HN 0.770 nan 8.190 nan 0.000 0.438 308 E N 1.097 121.290 120.200 -0.013 0.000 2.072 308 E HA -0.138 4.212 4.350 0.000 0.000 0.191 308 E C 1.345 177.939 176.600 -0.011 0.000 0.985 308 E CA 0.668 57.061 56.400 -0.011 0.000 0.801 308 E CB 0.126 29.821 29.700 -0.009 0.000 0.750 308 E HN 0.691 nan 8.360 nan 0.000 0.452 309 R N 1.880 122.374 120.500 -0.011 0.000 2.404 309 R HA 0.011 4.351 4.340 0.000 0.000 0.315 309 R C -0.494 175.798 176.300 -0.013 0.000 1.032 309 R CA 0.016 56.110 56.100 -0.010 0.000 0.992 309 R CB 0.441 30.735 30.300 -0.010 0.000 0.959 309 R HN -0.089 nan 8.270 nan 0.000 0.428 310 K N 2.858 123.252 120.400 -0.011 0.000 2.336 310 K HA 0.277 4.597 4.320 0.000 0.000 0.262 310 K C 0.131 176.720 176.600 -0.019 0.000 0.992 310 K CA 0.906 57.185 56.287 -0.012 0.000 0.927 310 K CB 0.703 33.200 32.500 -0.005 0.000 0.956 310 K HN 0.944 nan 8.250 nan 0.000 0.495 311 G N -0.610 108.172 108.800 -0.029 0.000 2.612 311 G HA2 -0.129 3.831 3.960 0.000 0.000 0.686 311 G HA3 -0.129 3.831 3.960 0.000 0.000 0.686 311 G C -1.294 173.550 174.900 -0.093 0.000 1.274 311 G CA -1.044 44.029 45.100 -0.045 0.000 0.849 311 G HN 0.390 nan 8.290 nan 0.000 0.595 312 V N 1.284 121.107 119.914 -0.152 0.000 2.398 312 V HA 0.785 4.905 4.120 0.000 0.000 0.286 312 V C 0.588 176.613 176.094 -0.116 0.000 1.026 312 V CA -0.499 61.668 62.300 -0.221 0.000 0.868 312 V CB 1.497 32.971 31.823 -0.582 0.000 0.982 312 V HN 0.830 nan 8.190 nan 0.000 0.443 313 R N 3.411 123.861 120.500 -0.084 0.000 2.686 313 R HA 0.700 5.040 4.340 0.000 0.000 0.286 313 R C -1.517 174.755 176.300 -0.046 0.000 0.969 313 R CA -0.910 55.161 56.100 -0.049 0.000 0.898 313 R CB 2.487 32.767 30.300 -0.034 0.000 1.183 313 R HN 0.563 nan 8.270 nan 0.000 0.456 314 L N 1.822 123.023 121.223 -0.037 0.000 2.313 314 L HA 0.591 4.931 4.340 0.000 0.000 0.283 314 L C -0.732 176.116 176.870 -0.037 0.000 1.013 314 L CA -0.174 54.643 54.840 -0.039 0.000 0.816 314 L CB 1.697 43.731 42.059 -0.041 0.000 1.236 314 L HN 0.808 nan 8.230 nan 0.000 0.419 315 A N 4.092 126.889 122.820 -0.037 0.000 2.302 315 A HA 0.664 4.984 4.320 0.000 0.000 0.295 315 A C 0.453 178.005 177.584 -0.054 0.000 1.235 315 A CA 0.254 52.270 52.037 -0.037 0.000 0.876 315 A CB 0.024 19.007 19.000 -0.029 0.000 1.133 315 A HN 0.911 nan 8.150 nan 0.000 0.533 316 G N 1.119 109.880 108.800 -0.065 0.000 2.945 316 G HA2 0.482 4.442 3.960 0.000 0.000 0.156 316 G HA3 0.482 4.442 3.960 0.000 0.000 0.156 316 G C -0.187 174.616 174.900 -0.162 0.000 1.375 316 G CA -0.665 44.373 45.100 -0.103 0.000 1.039 316 G HN 0.531 nan 8.290 nan 0.000 0.586 317 L N -0.030 121.022 121.223 -0.284 0.000 2.485 317 L HA 0.203 4.543 4.340 0.000 0.000 0.275 317 L C 0.113 176.676 176.870 -0.511 0.000 1.207 317 L CA 0.334 54.812 54.840 -0.604 0.000 0.855 317 L CB -0.759 40.680 42.059 -1.034 0.000 1.114 317 L HN 0.604 nan 8.230 nan 0.000 0.485 318 Y N 1.128 121.424 120.300 -0.007 0.000 4.177 318 Y HA -0.175 4.375 4.550 0.000 0.000 0.227 318 Y C 1.504 177.400 175.900 -0.007 0.000 1.154 318 Y CA 0.787 58.883 58.100 -0.006 0.000 1.887 318 Y CB -2.402 36.054 38.460 -0.005 0.000 1.594 318 Y HN 0.871 nan 8.280 nan 0.000 0.668 319 G N -1.500 107.328 108.800 0.048 0.000 2.168 319 G HA2 -0.230 3.730 3.960 0.000 0.000 0.257 319 G HA3 -0.230 3.730 3.960 0.000 0.000 0.257 319 G C 0.014 174.931 174.900 0.028 0.000 0.997 319 G CA -0.007 45.111 45.100 0.029 0.000 0.708 319 G HN 0.752 nan 8.290 nan 0.000 0.520 320 V N 0.556 120.488 119.914 0.029 0.000 2.479 320 V HA 0.241 4.361 4.120 0.000 0.000 0.281 320 V C 0.841 176.936 176.094 0.001 0.000 1.031 320 V CA 0.327 62.644 62.300 0.028 0.000 1.038 320 V CB 1.055 32.904 31.823 0.044 0.000 0.981 320 V HN 0.352 nan 8.190 nan 0.000 0.478 321 K N 6.353 126.754 120.400 0.002 0.000 2.264 321 K HA 0.541 4.861 4.320 0.000 0.000 0.277 321 K C -0.248 176.347 176.600 -0.007 0.000 1.067 321 K CA -0.359 55.923 56.287 -0.008 0.000 0.900 321 K CB 1.100 33.595 32.500 -0.008 0.000 1.124 321 K HN 0.586 nan 8.250 nan 0.000 0.469 322 R N 1.370 121.862 120.500 -0.013 0.000 2.637 322 R HA 0.270 4.610 4.340 0.000 0.000 0.291 322 R C -0.429 175.864 176.300 -0.011 0.000 0.963 322 R CA -0.864 55.230 56.100 -0.009 0.000 0.901 322 R CB 1.758 32.052 30.300 -0.010 0.000 1.160 322 R HN 0.445 nan 8.270 nan 0.000 0.457 323 T N 2.885 117.436 114.554 -0.005 0.000 2.905 323 T HA -0.021 4.329 4.350 0.000 0.000 0.299 323 T C -0.151 174.554 174.700 0.008 0.000 1.024 323 T CA 0.212 62.313 62.100 0.002 0.000 1.151 323 T CB 0.119 68.994 68.868 0.011 0.000 0.987 323 T HN 0.168 nan 8.240 nan 0.000 0.535 324 L N 5.470 126.706 121.223 0.021 0.000 2.264 324 L HA 0.358 4.698 4.340 0.000 0.000 0.287 324 L C -0.300 176.648 176.870 0.131 0.000 1.039 324 L CA -0.427 54.442 54.840 0.047 0.000 0.829 324 L CB 0.464 42.544 42.059 0.034 0.000 1.211 324 L HN 0.483 nan 8.230 nan 0.000 0.427 325 D N 4.649 125.073 120.400 0.040 0.000 2.304 325 D HA 0.240 4.880 4.640 0.000 0.000 0.247 325 D C 0.044 176.263 176.300 -0.136 0.000 1.089 325 D CA -0.090 53.894 54.000 -0.026 0.000 0.910 325 D CB 1.556 42.309 40.800 -0.079 0.000 1.199 325 D HN 0.453 nan 8.370 nan 0.000 0.426 326 L N 2.884 123.916 121.223 -0.319 0.000 2.397 326 L HA 0.210 4.550 4.340 0.000 0.000 0.271 326 L C -1.585 175.100 176.870 -0.309 0.000 1.148 326 L CA -1.356 53.264 54.840 -0.368 0.000 0.825 326 L CB 0.331 42.110 42.059 -0.468 0.000 1.117 326 L HN 0.197 nan 8.230 nan 0.000 0.456 327 P HA 0.102 nan 4.420 nan 0.000 0.274 327 P C 0.022 177.160 177.300 -0.270 0.000 1.246 327 P CA -0.345 62.598 63.100 -0.261 0.000 0.795 327 P CB 0.727 32.353 31.700 -0.122 0.000 1.006 328 H N -0.547 118.499 119.070 -0.040 0.000 2.436 328 H HA 0.245 4.801 4.556 0.000 0.000 0.294 328 H C 0.882 176.190 175.328 -0.034 0.000 1.048 328 H CA 1.122 57.148 56.048 -0.037 0.000 1.353 328 H CB 0.100 29.845 29.762 -0.027 0.000 1.414 328 H HN 0.517 nan 8.280 nan 0.000 0.536 329 A N 0.472 123.335 122.820 0.071 0.000 2.569 329 A HA 0.381 4.701 4.320 0.000 0.000 0.290 329 A C -0.321 177.271 177.584 0.013 0.000 1.136 329 A CA -0.780 51.276 52.037 0.031 0.000 0.710 329 A CB 1.936 20.957 19.000 0.035 0.000 1.303 329 A HN -0.051 nan 8.150 nan 0.000 0.413 330 E N 0.300 120.503 120.200 0.005 0.000 2.425 330 E HA 0.149 4.500 4.350 0.000 0.000 0.258 330 E C -1.454 175.160 176.600 0.024 0.000 1.151 330 E CA -1.279 55.128 56.400 0.011 0.000 0.958 330 E CB 0.074 29.772 29.700 -0.004 0.000 0.968 330 E HN 0.315 nan 8.360 nan 0.000 0.451 331 P HA -0.085 nan 4.420 nan 0.000 0.219 331 P C -0.171 177.129 177.300 -0.000 0.000 1.146 331 P CA 0.995 64.122 63.100 0.046 0.000 0.808 331 P CB 0.273 32.008 31.700 0.057 0.000 0.779 332 L N -2.828 118.383 121.223 -0.021 0.000 2.672 332 L HA 0.448 4.788 4.340 0.000 0.000 0.256 332 L C -2.800 174.052 176.870 -0.030 0.000 0.946 332 L CA -2.152 52.670 54.840 -0.030 0.000 0.889 332 L CB 1.487 43.512 42.059 -0.056 0.000 1.441 332 L HN -0.349 nan 8.230 nan 0.000 0.418 333 P HA 0.368 nan 4.420 nan 0.000 0.269 333 P C -0.834 176.451 177.300 -0.025 0.000 1.209 333 P CA 0.028 63.114 63.100 -0.024 0.000 0.776 333 P CB 0.320 32.012 31.700 -0.015 0.000 0.876 334 R N 1.116 121.599 120.500 -0.028 0.000 3.332 334 R HA -0.171 4.169 4.340 0.000 0.000 0.263 334 R C 0.505 176.797 176.300 -0.014 0.000 1.053 334 R CA 0.046 56.138 56.100 -0.014 0.000 0.705 334 R CB -2.445 27.866 30.300 0.018 0.000 1.166 334 R HN 0.488 nan 8.270 nan 0.000 0.427 335 I N -1.115 119.439 120.570 -0.026 0.000 3.226 335 I HA -0.059 4.111 4.170 0.000 0.000 0.277 335 I C 0.965 177.129 176.117 0.078 0.000 1.243 335 I CA 0.741 62.021 61.300 -0.033 0.000 1.459 335 I CB 0.320 38.284 38.000 -0.059 0.000 1.093 335 I HN 0.315 nan 8.210 nan 0.000 0.453 336 C N 0.000 119.331 119.300 0.051 0.000 2.653 336 C HA 0.000 4.460 4.460 0.000 0.000 0.325 336 C CA 0.000 59.059 59.018 0.068 0.000 1.963 336 C CB 0.000 27.733 27.740 -0.011 0.000 2.134 336 C HN 0.000 nan 8.230 nan 0.000 0.568