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_C 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 0.000 176.293 176.300 -0.011 0.000 1.140 15 M CA 0.000 55.293 55.300 -0.011 0.000 0.988 15 M CB 0.000 32.594 32.600 -0.010 0.000 1.302 16 Q N 1.903 121.699 119.800 -0.007 0.000 2.217 16 Q HA -0.220 4.119 4.340 -0.001 0.000 0.209 16 Q C 0.931 176.927 176.000 -0.006 0.000 0.988 16 Q CA 2.406 58.206 55.803 -0.005 0.000 0.878 16 Q CB -0.030 28.707 28.738 -0.001 0.000 0.909 16 Q HN 0.847 nan 8.270 nan 0.000 0.424 17 Q N -0.165 119.632 119.800 -0.005 0.000 2.119 17 Q HA -0.053 4.287 4.340 -0.001 0.000 0.201 17 Q C 2.240 178.238 176.000 -0.003 0.000 0.972 17 Q CA 0.802 56.603 55.803 -0.003 0.000 0.847 17 Q CB 0.008 28.744 28.738 -0.002 0.000 0.903 17 Q HN 0.331 nan 8.270 nan 0.000 0.433 18 L N 0.010 121.228 121.223 -0.009 0.000 2.093 18 L HA -0.149 4.191 4.340 -0.001 0.000 0.208 18 L C 2.154 179.012 176.870 -0.019 0.000 1.085 18 L CA 0.862 55.694 54.840 -0.015 0.000 0.755 18 L CB -0.293 41.754 42.059 -0.021 0.000 0.904 18 L HN 0.244 nan 8.230 nan 0.000 0.435 19 I N -0.226 120.331 120.570 -0.022 0.000 2.252 19 I HA -0.235 3.934 4.170 -0.001 0.000 0.245 19 I C 2.099 178.230 176.117 0.022 0.000 1.102 19 I CA 1.023 62.305 61.300 -0.031 0.000 1.385 19 I CB -0.466 37.507 38.000 -0.046 0.000 1.064 19 I HN 0.253 nan 8.210 nan 0.000 0.414 20 N N 0.649 119.363 118.700 0.024 0.000 2.166 20 N HA -0.137 4.603 4.740 -0.001 0.000 0.186 20 N C 2.018 177.579 175.510 0.085 0.000 1.019 20 N CA 1.447 54.523 53.050 0.042 0.000 0.856 20 N CB -0.416 38.071 38.487 -0.001 0.000 0.993 20 N HN 0.205 nan 8.380 nan 0.000 0.426 21 S N 0.784 116.511 115.700 0.044 0.000 2.356 21 S HA -0.085 4.384 4.470 -0.001 0.000 0.223 21 S C 1.850 176.468 174.600 0.029 0.000 1.032 21 S CA 0.610 58.832 58.200 0.036 0.000 1.005 21 S CB -0.389 62.817 63.200 0.010 0.000 0.867 21 S HN 0.245 nan 8.310 nan 0.000 0.449 22 L N 1.051 122.274 121.223 -0.000 0.000 2.017 22 L HA -0.024 4.315 4.340 -0.001 0.000 0.208 22 L C 1.930 178.727 176.870 -0.122 0.000 1.073 22 L CA 1.679 56.477 54.840 -0.069 0.000 0.745 22 L CB -0.940 41.060 42.059 -0.100 0.000 0.894 22 L HN 0.265 nan 8.230 nan 0.000 0.432 23 F N -0.356 119.485 119.950 -0.181 0.000 2.043 23 F HA -0.339 4.187 4.527 -0.001 0.000 0.297 23 F C 2.339 178.091 175.800 -0.081 0.000 1.118 23 F CA 2.276 60.188 58.000 -0.147 0.000 1.202 23 F CB -0.259 38.821 39.000 0.133 0.000 0.965 23 F HN 0.099 nan 8.300 nan 0.000 0.482 24 M N -0.037 119.773 119.600 0.350 0.000 2.175 24 M HA -0.181 4.299 4.480 -0.001 0.000 0.264 24 M C 2.201 178.561 176.300 0.099 0.000 1.063 24 M CA 1.685 57.147 55.300 0.269 0.000 1.119 24 M CB -1.563 31.160 32.600 0.206 0.000 1.377 24 M HN 0.380 nan 8.290 nan 0.000 0.415 25 E N 0.417 120.625 120.200 0.015 0.000 2.031 25 E HA -0.164 4.186 4.350 -0.001 0.000 0.193 25 E C 1.994 178.546 176.600 -0.081 0.000 0.994 25 E CA 1.568 57.951 56.400 -0.028 0.000 0.800 25 E CB 0.069 29.742 29.700 -0.045 0.000 0.752 25 E HN 0.395 nan 8.360 nan 0.000 0.447 26 A N 0.168 122.849 122.820 -0.233 0.000 1.898 26 A HA -0.096 4.224 4.320 -0.001 0.000 0.216 26 A C 1.696 179.164 177.584 -0.193 0.000 1.181 26 A CA 1.134 52.973 52.037 -0.330 0.000 0.620 26 A CB -0.525 18.086 19.000 -0.649 0.000 0.819 26 A HN 0.357 nan 8.150 nan 0.000 0.442 27 F N 0.109 120.009 119.950 -0.084 0.000 2.765 27 F HA 0.461 4.987 4.527 -0.001 0.000 0.302 27 F C 1.515 177.332 175.800 0.028 0.000 1.111 27 F CA -0.803 57.143 58.000 -0.089 0.000 1.359 27 F CB -1.040 37.784 39.000 -0.292 0.000 1.097 27 F HN 0.164 nan 8.300 nan 0.000 0.577 28 A N 2.345 125.277 122.820 0.188 0.000 2.600 28 A HA 0.152 4.472 4.320 -0.001 0.000 0.253 28 A C 0.334 178.024 177.584 0.177 0.000 0.997 28 A CA 0.886 53.022 52.037 0.165 0.000 0.820 28 A CB -1.187 17.871 19.000 0.097 0.000 0.888 28 A HN 0.679 nan 8.150 nan 0.000 0.508 29 N N 0.855 119.672 118.700 0.195 0.000 3.020 29 N HA 0.587 5.327 4.740 -0.001 0.000 0.248 29 N C -2.799 172.766 175.510 0.092 0.000 1.480 29 N CA -1.466 51.699 53.050 0.192 0.000 0.874 29 N CB 0.711 39.436 38.487 0.396 0.000 1.433 29 N HN 0.032 nan 8.380 nan 0.000 0.530 30 P HA -0.029 nan 4.420 nan 0.000 0.220 30 P C 0.419 177.567 177.300 -0.252 0.000 1.148 30 P CA 1.087 64.004 63.100 -0.305 0.000 0.803 30 P CB 0.042 31.361 31.700 -0.635 0.000 0.782 31 W N -0.992 120.344 121.300 0.059 0.000 2.476 31 W HA 0.110 4.770 4.660 -0.000 0.000 0.281 31 W C 1.844 178.397 176.519 0.057 0.000 1.230 31 W CA 0.463 57.829 57.345 0.036 0.000 1.287 31 W CB -0.835 28.633 29.460 0.013 0.000 1.108 31 W HN -0.007 nan 8.180 nan 0.000 0.567 32 L N 0.216 121.625 121.223 0.310 0.000 2.209 32 L HA 0.119 4.459 4.340 -0.001 0.000 0.207 32 L C 1.448 178.418 176.870 0.166 0.000 1.094 32 L CA 0.092 55.086 54.840 0.256 0.000 0.790 32 L CB -0.824 41.429 42.059 0.324 0.000 0.932 32 L HN -0.287 nan 8.230 nan 0.000 0.447 33 A N 0.427 123.316 122.820 0.116 0.000 2.492 33 A HA 0.064 4.384 4.320 -0.001 0.000 0.254 33 A C 0.942 178.554 177.584 0.045 0.000 1.091 33 A CA 0.049 52.126 52.037 0.067 0.000 0.768 33 A CB 0.212 19.230 19.000 0.029 0.000 1.028 33 A HN 0.415 nan 8.150 nan 0.000 0.498 34 E N 0.262 120.488 120.200 0.043 0.000 2.883 34 E HA -0.242 4.108 4.350 -0.001 0.000 0.271 34 E C 0.240 176.862 176.600 0.035 0.000 1.049 34 E CA 1.617 58.035 56.400 0.030 0.000 0.817 34 E CB -2.053 27.655 29.700 0.013 0.000 1.407 34 E HN 0.884 nan 8.360 nan 0.000 0.434 35 Q N -0.025 119.808 119.800 0.055 0.000 2.352 35 Q HA 0.154 4.493 4.340 -0.001 0.000 0.260 35 Q C 0.609 176.632 176.000 0.038 0.000 0.976 35 Q CA 0.366 56.203 55.803 0.057 0.000 0.881 35 Q CB 0.658 29.448 28.738 0.087 0.000 1.235 35 Q HN 0.386 nan 8.270 nan 0.000 0.419 36 E N 2.277 122.495 120.200 0.029 0.000 3.388 36 E HA 0.017 4.367 4.350 -0.001 0.000 0.402 36 E C 0.223 176.833 176.600 0.015 0.000 0.387 36 E CA -0.266 56.145 56.400 0.018 0.000 2.276 36 E CB 0.284 29.992 29.700 0.014 0.000 2.207 36 E HN 0.664 nan 8.360 nan 0.000 0.469 37 D N 0.470 120.876 120.400 0.011 0.000 2.350 37 D HA -0.019 4.621 4.640 -0.001 0.000 0.213 37 D C 0.147 176.452 176.300 0.009 0.000 1.031 37 D CA 0.470 54.474 54.000 0.007 0.000 0.861 37 D CB 0.526 41.328 40.800 0.004 0.000 0.926 37 D HN 0.153 nan 8.370 nan 0.000 0.520 38 Q N -0.040 119.769 119.800 0.014 0.000 2.435 38 Q HA 0.567 4.907 4.340 -0.001 0.000 0.282 38 Q C -1.395 174.620 176.000 0.025 0.000 1.020 38 Q CA -1.046 54.764 55.803 0.011 0.000 0.820 38 Q CB 1.365 30.101 28.738 -0.003 0.000 1.436 38 Q HN -0.158 nan 8.270 nan 0.000 0.395 39 A N 1.839 124.671 122.820 0.019 0.000 2.351 39 A HA 0.679 4.998 4.320 -0.001 0.000 0.257 39 A C -0.386 177.201 177.584 0.004 0.000 1.087 39 A CA -0.448 51.609 52.037 0.034 0.000 0.798 39 A CB 0.377 19.367 19.000 -0.018 0.000 1.033 39 A HN 0.610 nan 8.150 nan 0.000 0.488 40 R N 1.163 121.698 120.500 0.058 0.000 2.435 40 R HA 0.476 4.815 4.340 -0.001 0.000 0.308 40 R C -1.558 174.780 176.300 0.063 0.000 0.975 40 R CA -0.236 55.883 56.100 0.032 0.000 0.867 40 R CB 1.246 31.573 30.300 0.044 0.000 1.171 40 R HN 0.633 nan 8.270 nan 0.000 0.470 41 L N 1.622 122.801 121.223 -0.072 0.000 2.317 41 L HA 0.346 4.685 4.340 -0.001 0.000 0.281 41 L C 0.268 177.129 176.870 -0.015 0.000 1.024 41 L CA -0.859 53.887 54.840 -0.156 0.000 0.810 41 L CB 1.638 43.374 42.059 -0.537 0.000 1.240 41 L HN 0.489 nan 8.230 nan 0.000 0.427 42 D N 2.695 123.153 120.400 0.097 0.000 2.382 42 D HA 0.050 4.689 4.640 -0.001 0.000 0.259 42 D C 0.792 177.137 176.300 0.075 0.000 1.224 42 D CA 0.146 54.207 54.000 0.102 0.000 0.894 42 D CB 1.210 42.102 40.800 0.154 0.000 1.127 42 D HN 0.524 nan 8.370 nan 0.000 0.487 43 L N 3.872 125.119 121.223 0.039 0.000 2.131 43 L HA -0.104 4.236 4.340 -0.001 0.000 0.206 43 L C 2.581 179.471 176.870 0.033 0.000 1.087 43 L CA 0.813 55.668 54.840 0.026 0.000 0.767 43 L CB -0.177 41.884 42.059 0.004 0.000 0.917 43 L HN 0.495 nan 8.230 nan 0.000 0.441 44 A N -0.558 122.282 122.820 0.035 0.000 1.940 44 A HA -0.302 4.017 4.320 -0.001 0.000 0.219 44 A C 2.207 179.815 177.584 0.039 0.000 1.176 44 A CA 1.877 53.932 52.037 0.031 0.000 0.631 44 A CB -0.529 18.488 19.000 0.029 0.000 0.814 44 A HN 0.481 nan 8.150 nan 0.000 0.446 45 Q N -0.637 119.200 119.800 0.061 0.000 2.124 45 Q HA -0.103 4.237 4.340 -0.001 0.000 0.202 45 Q C 1.972 178.006 176.000 0.056 0.000 0.977 45 Q CA 1.352 57.197 55.803 0.070 0.000 0.850 45 Q CB -0.187 28.621 28.738 0.116 0.000 0.901 45 Q HN 0.716 nan 8.270 nan 0.000 0.429 46 L N -0.725 120.536 121.223 0.063 0.000 2.044 46 L HA -0.146 4.194 4.340 -0.001 0.000 0.205 46 L C 2.324 179.203 176.870 0.015 0.000 1.075 46 L CA 0.596 55.462 54.840 0.043 0.000 0.747 46 L CB -0.312 41.781 42.059 0.056 0.000 0.903 46 L HN 0.097 nan 8.230 nan 0.000 0.435 47 V N 0.212 120.135 119.914 0.014 0.000 2.490 47 V HA -0.290 3.830 4.120 -0.001 0.000 0.250 47 V C 2.684 178.777 176.094 -0.002 0.000 1.061 47 V CA 1.748 64.050 62.300 0.003 0.000 1.064 47 V CB -0.825 31.000 31.823 0.004 0.000 0.670 47 V HN 0.485 nan 8.190 nan 0.000 0.461 48 A N -0.814 122.009 122.820 0.004 0.000 2.015 48 A HA -0.217 4.103 4.320 -0.001 0.000 0.219 48 A C 2.256 179.834 177.584 -0.010 0.000 1.163 48 A CA 1.760 53.797 52.037 -0.000 0.000 0.646 48 A CB -0.332 18.673 19.000 0.008 0.000 0.806 48 A HN 0.617 nan 8.150 nan 0.000 0.448 49 E N -1.376 118.816 120.200 -0.013 0.000 2.170 49 E HA 0.277 4.627 4.350 -0.001 0.000 0.191 49 E C 0.850 177.423 176.600 -0.045 0.000 0.981 49 E CA 0.564 56.947 56.400 -0.029 0.000 0.830 49 E CB 0.186 29.868 29.700 -0.030 0.000 0.775 49 E HN 0.560 nan 8.360 nan 0.000 0.470 50 G N 0.057 108.835 108.800 -0.038 0.000 2.451 50 G HA2 0.039 3.999 3.960 -0.001 0.000 0.292 50 G HA3 0.039 3.999 3.960 -0.001 0.000 0.292 50 G C -0.912 173.968 174.900 -0.033 0.000 1.427 50 G CA 0.024 45.094 45.100 -0.049 0.000 0.792 50 G HN 0.117 nan 8.290 nan 0.000 0.498 51 D N -1.228 119.150 120.400 -0.035 0.000 2.367 51 D HA 0.121 4.761 4.640 -0.001 0.000 0.207 51 D C 0.774 177.065 176.300 -0.015 0.000 1.034 51 D CA 0.229 54.217 54.000 -0.020 0.000 0.861 51 D CB 0.605 41.396 40.800 -0.015 0.000 0.943 51 D HN 0.332 nan 8.370 nan 0.000 0.515 52 R N -0.195 120.293 120.500 -0.019 0.000 2.686 52 R HA 0.525 4.864 4.340 -0.001 0.000 0.286 52 R C -1.430 174.867 176.300 -0.004 0.000 0.969 52 R CA -0.987 55.109 56.100 -0.007 0.000 0.898 52 R CB 2.260 32.559 30.300 -0.003 0.000 1.183 52 R HN -0.033 nan 8.270 nan 0.000 0.456 53 L N 2.435 123.663 121.223 0.008 0.000 2.257 53 L HA 0.522 4.862 4.340 -0.001 0.000 0.290 53 L C -0.439 176.467 176.870 0.061 0.000 1.044 53 L CA -0.069 54.783 54.840 0.020 0.000 0.810 53 L CB 1.259 43.316 42.059 -0.003 0.000 1.193 53 L HN 0.813 nan 8.230 nan 0.000 0.425 54 A N 4.904 127.765 122.820 0.068 0.000 2.401 54 A HA 0.494 4.814 4.320 -0.001 0.000 0.259 54 A C -0.966 176.738 177.584 0.200 0.000 1.103 54 A CA -0.074 52.025 52.037 0.103 0.000 0.789 54 A CB -0.068 18.970 19.000 0.063 0.000 1.035 54 A HN 0.626 nan 8.150 nan 0.000 0.491 55 F N 2.635 122.586 119.950 0.002 0.000 2.585 55 F HA 0.565 5.092 4.527 -0.001 0.000 0.319 55 F C -0.104 175.697 175.800 0.001 0.000 1.165 55 F CA -0.461 57.539 58.000 0.001 0.000 0.949 55 F CB 1.798 40.798 39.000 -0.001 0.000 1.218 55 F HN 0.742 nan 8.300 nan 0.000 0.453 56 S N 3.712 119.190 115.700 -0.369 0.000 2.595 56 S HA 0.888 5.357 4.470 -0.001 0.000 0.281 56 S C -1.025 173.299 174.600 -0.459 0.000 1.117 56 S CA -0.615 57.359 58.200 -0.378 0.000 0.873 56 S CB 2.190 65.303 63.200 -0.145 0.000 1.108 56 S HN 0.842 nan 8.310 nan 0.000 0.477 57 T N 0.597 114.945 114.554 -0.344 0.000 2.923 57 T HA 0.608 4.958 4.350 -0.001 0.000 0.311 57 T C -2.360 172.229 174.700 -0.186 0.000 1.183 57 T CA -0.484 61.468 62.100 -0.247 0.000 1.020 57 T CB 1.502 70.208 68.868 -0.270 0.000 1.165 57 T HN 0.744 nan 8.240 nan 0.000 0.482 58 D N 1.691 121.997 120.400 -0.156 0.000 2.753 58 D HA 0.447 5.086 4.640 -0.001 0.000 0.224 58 D C -0.983 175.077 176.300 -0.400 0.000 1.213 58 D CA -0.480 53.329 54.000 -0.318 0.000 0.833 58 D CB 2.548 43.095 40.800 -0.422 0.000 1.607 58 D HN 0.443 nan 8.370 nan 0.000 0.463 59 S N 0.486 115.885 115.700 -0.502 0.000 2.593 59 S HA 0.588 5.058 4.470 -0.001 0.000 0.297 59 S C -1.068 173.128 174.600 -0.672 0.000 1.112 59 S CA -0.550 57.416 58.200 -0.391 0.000 1.043 59 S CB 0.871 63.935 63.200 -0.225 0.000 1.054 59 S HN 0.268 nan 8.310 nan 0.000 0.516 60 Y N 0.484 120.765 120.300 -0.033 0.000 2.338 60 Y HA 0.439 4.989 4.550 -0.001 0.000 0.333 60 Y C 0.491 176.427 175.900 0.060 0.000 0.968 60 Y CA -0.920 57.182 58.100 0.002 0.000 1.123 60 Y CB 1.401 39.874 38.460 0.022 0.000 1.165 60 Y HN 0.418 nan 8.280 nan 0.000 0.452 61 V N 1.265 121.251 119.914 0.120 0.000 3.111 61 V HA 0.391 4.510 4.120 -0.001 0.000 0.343 61 V C 0.168 176.367 176.094 0.174 0.000 1.417 61 V CA -0.506 61.877 62.300 0.138 0.000 1.142 61 V CB -0.449 31.244 31.823 -0.218 0.000 1.114 61 V HN 0.737 nan 8.190 nan 0.000 0.520 62 I N 2.189 122.864 120.570 0.175 0.000 2.815 62 I HA 0.309 4.478 4.170 -0.001 0.000 0.291 62 I C -0.158 176.043 176.117 0.140 0.000 1.209 62 I CA 0.828 62.200 61.300 0.119 0.000 1.431 62 I CB 0.843 38.905 38.000 0.104 0.000 1.351 62 I HN 0.555 nan 8.210 nan 0.000 0.585 63 D N 8.635 129.085 120.400 0.084 0.000 2.863 63 D HA 0.481 5.121 4.640 -0.001 0.000 0.245 63 D C -2.650 173.685 176.300 0.059 0.000 1.211 63 D CA -1.632 52.427 54.000 0.098 0.000 0.888 63 D CB 1.976 42.831 40.800 0.092 0.000 1.483 63 D HN 0.121 nan 8.370 nan 0.000 0.533 64 P HA 0.155 nan 4.420 nan 0.000 0.274 64 P C 0.965 178.418 177.300 0.255 0.000 1.256 64 P CA -0.482 62.726 63.100 0.179 0.000 0.795 64 P CB 1.241 33.057 31.700 0.193 0.000 1.038 65 L N -1.156 120.203 121.223 0.226 0.000 2.217 65 L HA 0.015 4.354 4.340 -0.001 0.000 0.211 65 L C 0.608 177.396 176.870 -0.137 0.000 1.107 65 L CA 1.312 56.214 54.840 0.103 0.000 0.783 65 L CB -0.416 41.698 42.059 0.092 0.000 0.919 65 L HN 0.244 nan 8.230 nan 0.000 0.442 66 F N -0.610 119.419 119.950 0.132 0.000 2.520 66 F HA 0.522 5.048 4.527 -0.001 0.000 0.322 66 F C -0.135 175.709 175.800 0.074 0.000 1.103 66 F CA -1.193 56.780 58.000 -0.045 0.000 0.926 66 F CB 1.767 40.729 39.000 -0.063 0.000 1.154 66 F HN -0.198 nan 8.300 nan 0.000 0.453 67 F N -0.121 119.930 119.950 0.167 0.000 2.711 67 F HA 0.776 5.303 4.527 -0.000 0.000 0.313 67 F C -3.225 172.622 175.800 0.078 0.000 1.141 67 F CA -3.349 54.704 58.000 0.088 0.000 0.941 67 F CB 0.410 39.430 39.000 0.034 0.000 1.349 67 F HN 0.068 nan 8.300 nan 0.000 0.464 68 P HA 0.292 nan 4.420 nan 0.000 0.261 68 P C 0.610 178.037 177.300 0.211 0.000 1.203 68 P CA 1.480 64.681 63.100 0.168 0.000 0.767 68 P CB 0.558 32.340 31.700 0.137 0.000 0.785 69 G N 1.986 110.833 108.800 0.078 0.000 2.175 69 G HA2 0.053 4.013 3.960 -0.001 0.000 0.244 69 G HA3 0.053 4.013 3.960 -0.001 0.000 0.244 69 G C 0.353 175.245 174.900 -0.014 0.000 0.982 69 G CA -0.196 44.955 45.100 0.084 0.000 0.641 69 G HN 0.980 nan 8.290 nan 0.000 0.527 70 G N -0.591 107.986 108.800 -0.372 0.000 2.335 70 G HA2 0.699 4.659 3.960 -0.001 0.000 0.291 70 G HA3 0.699 4.659 3.960 -0.001 0.000 0.291 70 G C -1.120 173.009 174.900 -1.286 0.000 1.261 70 G CA 0.451 45.181 45.100 -0.618 0.000 0.871 70 G HN 1.781 nan 8.290 nan 0.000 0.491 71 N N -2.049 116.101 118.700 -0.917 0.000 2.934 71 N HA 0.445 5.184 4.740 -0.001 0.000 0.253 71 N C 0.759 176.102 175.510 -0.278 0.000 1.466 71 N CA -0.460 52.096 53.050 -0.822 0.000 0.858 71 N CB 1.402 39.322 38.487 -0.946 0.000 1.459 71 N HN 0.643 nan 8.380 nan 0.000 0.532 72 I N -0.326 120.133 120.570 -0.186 0.000 2.335 72 I HA -0.090 4.080 4.170 -0.001 0.000 0.251 72 I C 1.765 177.825 176.117 -0.094 0.000 1.129 72 I CA 1.911 63.206 61.300 -0.007 0.000 1.402 72 I CB -0.446 37.583 38.000 0.049 0.000 1.069 72 I HN 0.831 nan 8.210 nan 0.000 0.424 73 G N 0.515 109.237 108.800 -0.128 0.000 2.414 73 G HA2 -0.306 3.654 3.960 -0.001 0.000 0.215 73 G HA3 -0.306 3.654 3.960 -0.001 0.000 0.215 73 G C 1.678 176.516 174.900 -0.103 0.000 1.188 73 G CA 0.896 45.962 45.100 -0.057 0.000 0.783 73 G HN 0.365 nan 8.290 nan 0.000 0.537 74 K N -0.255 120.080 120.400 -0.107 0.000 2.063 74 K HA -0.093 4.226 4.320 -0.001 0.000 0.208 74 K C 2.436 178.961 176.600 -0.125 0.000 1.048 74 K CA 1.377 57.609 56.287 -0.091 0.000 0.928 74 K CB -0.308 32.145 32.500 -0.078 0.000 0.713 74 K HN 0.225 nan 8.250 nan 0.000 0.442 75 L N 1.094 122.244 121.223 -0.123 0.000 2.042 75 L HA -0.121 4.218 4.340 -0.001 0.000 0.210 75 L C 2.228 178.757 176.870 -0.569 0.000 1.076 75 L CA 2.161 56.897 54.840 -0.174 0.000 0.749 75 L CB -0.807 41.252 42.059 0.000 0.000 0.893 75 L HN 0.271 nan 8.230 nan 0.000 0.432 76 A N -0.603 121.758 122.820 -0.764 0.000 1.972 76 A HA -0.139 4.180 4.320 -0.001 0.000 0.219 76 A C 2.105 179.344 177.584 -0.574 0.000 1.169 76 A CA 1.772 53.093 52.037 -1.193 0.000 0.635 76 A CB -0.657 17.961 19.000 -0.638 0.000 0.810 76 A HN 0.449 nan 8.150 nan 0.000 0.446 77 I N -0.418 119.957 120.570 -0.324 0.000 2.235 77 I HA -0.173 3.996 4.170 -0.001 0.000 0.241 77 I C 2.621 178.659 176.117 -0.130 0.000 1.085 77 I CA 0.781 61.972 61.300 -0.182 0.000 1.378 77 I CB -1.825 36.100 38.000 -0.125 0.000 1.076 77 I HN 0.344 nan 8.210 nan 0.000 0.415 78 C N 1.260 120.485 119.300 -0.125 0.000 2.413 78 C HA -0.108 4.351 4.460 -0.001 0.000 0.277 78 C C 3.062 178.035 174.990 -0.028 0.000 1.228 78 C CA 1.147 60.128 59.018 -0.062 0.000 1.731 78 C CB -1.745 25.967 27.740 -0.046 0.000 2.042 78 C HN 0.648 nan 8.230 nan 0.000 0.468 79 G N -0.202 108.595 108.800 -0.005 0.000 2.440 79 G HA2 -0.204 3.756 3.960 -0.001 0.000 0.218 79 G HA3 -0.204 3.756 3.960 -0.001 0.000 0.218 79 G C 1.680 176.647 174.900 0.112 0.000 1.154 79 G CA 1.758 46.929 45.100 0.119 0.000 0.767 79 G HN 0.536 nan 8.290 nan 0.000 0.552 80 T N 1.369 115.991 114.554 0.114 0.000 2.851 80 T HA 0.184 4.533 4.350 -0.001 0.000 0.262 80 T C 2.852 177.559 174.700 0.011 0.000 1.043 80 T CA 1.163 63.301 62.100 0.063 0.000 1.140 80 T CB -0.325 68.584 68.868 0.069 0.000 0.872 80 T HN 0.349 nan 8.240 nan 0.000 0.446 81 A N 2.761 125.576 122.820 -0.009 0.000 1.892 81 A HA -0.218 4.101 4.320 -0.001 0.000 0.218 81 A C 2.221 179.803 177.584 -0.002 0.000 1.188 81 A CA 1.779 53.806 52.037 -0.016 0.000 0.631 81 A CB -0.745 18.237 19.000 -0.030 0.000 0.822 81 A HN 0.390 nan 8.150 nan 0.000 0.447 82 N N 0.525 119.227 118.700 0.003 0.000 2.120 82 N HA -0.132 4.607 4.740 -0.001 0.000 0.188 82 N C 1.177 176.697 175.510 0.016 0.000 1.024 82 N CA 1.591 54.646 53.050 0.008 0.000 0.852 82 N CB -0.579 37.911 38.487 0.004 0.000 1.003 82 N HN 0.441 nan 8.380 nan 0.000 0.424 83 D N 0.151 120.558 120.400 0.011 0.000 2.178 83 D HA -0.069 4.571 4.640 -0.001 0.000 0.201 83 D C 1.979 178.291 176.300 0.019 0.000 0.980 83 D CA 0.435 54.439 54.000 0.007 0.000 0.842 83 D CB -0.090 40.700 40.800 -0.017 0.000 0.948 83 D HN 0.042 nan 8.370 nan 0.000 0.472 84 V N 0.927 120.852 119.914 0.018 0.000 2.346 84 V HA -0.135 3.985 4.120 -0.001 0.000 0.244 84 V C 2.457 178.576 176.094 0.042 0.000 1.037 84 V CA 1.589 63.906 62.300 0.029 0.000 1.029 84 V CB -0.658 31.177 31.823 0.021 0.000 0.663 84 V HN 0.170 nan 8.190 nan 0.000 0.454 85 A N 0.661 123.504 122.820 0.039 0.000 1.972 85 A HA -0.135 4.185 4.320 -0.001 0.000 0.219 85 A C 2.268 179.929 177.584 0.127 0.000 1.169 85 A CA 1.879 53.950 52.037 0.058 0.000 0.635 85 A CB -0.702 18.320 19.000 0.036 0.000 0.810 85 A HN 0.679 nan 8.150 nan 0.000 0.446 86 V N -1.138 118.850 119.914 0.123 0.000 3.241 86 V HA -0.101 4.018 4.120 -0.001 0.000 0.269 86 V C 2.043 178.322 176.094 0.308 0.000 1.151 86 V CA 2.006 64.415 62.300 0.182 0.000 1.158 86 V CB -1.204 30.678 31.823 0.098 0.000 0.764 86 V HN 0.660 nan 8.190 nan 0.000 0.508 87 S N -0.088 115.744 115.700 0.220 0.000 2.527 87 S HA 0.355 4.825 4.470 -0.001 0.000 0.222 87 S C 1.828 176.483 174.600 0.091 0.000 0.985 87 S CA 0.954 59.269 58.200 0.192 0.000 0.921 87 S CB 0.186 63.435 63.200 0.081 0.000 0.772 87 S HN 1.674 nan 8.310 nan 0.000 0.529 88 G N 0.734 109.587 108.800 0.089 0.000 2.232 88 G HA2 -0.083 3.877 3.960 -0.001 0.000 0.226 88 G HA3 -0.083 3.877 3.960 -0.001 0.000 0.226 88 G C 0.289 175.097 174.900 -0.153 0.000 0.996 88 G CA -0.124 44.822 45.100 -0.257 0.000 0.626 88 G HN 1.271 nan 8.290 nan 0.000 0.509 89 A N 0.344 123.119 122.820 -0.075 0.000 2.445 89 A HA 0.648 4.967 4.320 -0.001 0.000 0.242 89 A C 0.524 178.083 177.584 -0.042 0.000 1.075 89 A CA 0.138 52.138 52.037 -0.062 0.000 0.777 89 A CB 0.181 19.160 19.000 -0.034 0.000 1.013 89 A HN 0.797 nan 8.150 nan 0.000 0.493 90 I N 3.466 124.000 120.570 -0.059 0.000 2.337 90 I HA 0.194 4.363 4.170 -0.001 0.000 0.291 90 I C -2.020 174.047 176.117 -0.083 0.000 1.046 90 I CA -1.715 59.549 61.300 -0.061 0.000 1.324 90 I CB 1.204 39.164 38.000 -0.068 0.000 1.409 90 I HN 0.406 nan 8.210 nan 0.000 0.494 91 P HA 0.143 nan 4.420 nan 0.000 0.267 91 P C -0.040 177.152 177.300 -0.181 0.000 1.205 91 P CA -0.171 62.871 63.100 -0.095 0.000 0.765 91 P CB 0.754 32.416 31.700 -0.062 0.000 0.828 92 R N 1.972 122.296 120.500 -0.293 0.000 2.350 92 R HA 0.201 4.541 4.340 -0.001 0.000 0.199 92 R C -0.030 175.834 176.300 -0.727 0.000 0.876 92 R CA 0.650 56.385 56.100 -0.609 0.000 1.062 92 R CB 0.418 30.133 30.300 -0.976 0.000 1.263 92 R HN 0.509 nan 8.270 nan 0.000 0.641 93 Y N 0.755 120.952 120.300 -0.173 0.000 2.421 93 Y HA 0.501 5.050 4.550 -0.001 0.000 0.339 93 Y C -0.403 175.418 175.900 -0.131 0.000 0.996 93 Y CA -0.995 56.971 58.100 -0.225 0.000 1.046 93 Y CB 2.464 40.751 38.460 -0.288 0.000 1.226 93 Y HN -0.221 nan 8.280 nan 0.000 0.445 94 L N 3.583 124.820 121.223 0.025 0.000 2.401 94 L HA 0.664 5.004 4.340 -0.001 0.000 0.266 94 L C -0.625 176.233 176.870 -0.020 0.000 0.991 94 L CA -0.395 54.437 54.840 -0.014 0.000 0.818 94 L CB 2.198 44.205 42.059 -0.087 0.000 1.321 94 L HN 0.795 nan 8.230 nan 0.000 0.413 95 S N 2.740 118.445 115.700 0.007 0.000 2.578 95 S HA 0.788 5.257 4.470 -0.001 0.000 0.301 95 S C -0.385 174.205 174.600 -0.017 0.000 1.091 95 S CA -0.616 57.599 58.200 0.024 0.000 1.032 95 S CB 1.596 64.833 63.200 0.061 0.000 1.064 95 S HN 0.884 nan 8.310 nan 0.000 0.508 96 C N -0.007 119.302 119.300 0.016 0.000 2.516 96 C HA 0.918 5.378 4.460 -0.001 0.000 0.338 96 C C 0.144 175.115 174.990 -0.032 0.000 1.132 96 C CA -0.406 58.561 59.018 -0.085 0.000 1.310 96 C CB 0.334 27.925 27.740 -0.248 0.000 1.898 96 C HN 1.199 nan 8.230 nan 0.000 0.452 97 G N 2.735 111.466 108.800 -0.115 0.000 2.502 97 G HA2 0.660 4.619 3.960 -0.001 0.000 0.311 97 G HA3 0.660 4.619 3.960 -0.001 0.000 0.311 97 G C -1.092 173.761 174.900 -0.078 0.000 1.270 97 G CA -0.331 44.755 45.100 -0.023 0.000 0.948 97 G HN 0.689 nan 8.290 nan 0.000 0.487 98 F N 1.475 121.530 119.950 0.174 0.000 2.404 98 F HA 0.536 5.063 4.527 -0.001 0.000 0.339 98 F C 0.594 176.470 175.800 0.127 0.000 1.105 98 F CA -0.582 57.517 58.000 0.165 0.000 1.087 98 F CB 2.055 41.161 39.000 0.176 0.000 1.143 98 F HN 0.147 nan 8.300 nan 0.000 0.491 99 I N 4.900 125.663 120.570 0.322 0.000 2.382 99 I HA 0.344 4.514 4.170 -0.001 0.000 0.286 99 I C -0.949 175.226 176.117 0.097 0.000 1.002 99 I CA -0.361 61.062 61.300 0.204 0.000 1.135 99 I CB 1.172 39.316 38.000 0.240 0.000 1.288 99 I HN 0.349 nan 8.210 nan 0.000 0.448 100 L N 5.696 126.953 121.223 0.057 0.000 2.334 100 L HA 0.504 4.843 4.340 -0.001 0.000 0.276 100 L C 0.076 176.918 176.870 -0.047 0.000 1.014 100 L CA -0.684 54.149 54.840 -0.011 0.000 0.815 100 L CB 2.000 44.060 42.059 0.002 0.000 1.268 100 L HN 0.574 nan 8.230 nan 0.000 0.428 101 E N 1.898 122.047 120.200 -0.085 0.000 2.289 101 E HA 0.076 4.426 4.350 -0.001 0.000 0.278 101 E C -0.542 176.036 176.600 -0.037 0.000 1.032 101 E CA -0.637 55.722 56.400 -0.067 0.000 0.854 101 E CB 1.108 30.755 29.700 -0.089 0.000 1.046 101 E HN 0.456 nan 8.360 nan 0.000 0.409 102 E N 2.254 122.441 120.200 -0.022 0.000 2.529 102 E HA 0.070 4.419 4.350 -0.001 0.000 0.259 102 E C 0.680 177.270 176.600 -0.016 0.000 0.966 102 E CA 1.811 58.202 56.400 -0.015 0.000 0.937 102 E CB 0.329 30.025 29.700 -0.008 0.000 0.923 102 E HN 0.754 nan 8.360 nan 0.000 0.468 103 G N 3.198 111.989 108.800 -0.015 0.000 2.175 103 G HA2 -0.302 3.658 3.960 -0.001 0.000 0.244 103 G HA3 -0.302 3.658 3.960 -0.001 0.000 0.244 103 G C 0.027 174.919 174.900 -0.014 0.000 0.982 103 G CA 0.012 45.104 45.100 -0.013 0.000 0.641 103 G HN 0.602 nan 8.290 nan 0.000 0.527 104 L N 2.718 123.930 121.223 -0.018 0.000 2.601 104 L HA 0.477 4.817 4.340 -0.001 0.000 0.277 104 L C -1.435 175.428 176.870 -0.011 0.000 1.219 104 L CA -0.973 53.858 54.840 -0.014 0.000 0.915 104 L CB -0.040 42.006 42.059 -0.021 0.000 1.160 104 L HN 0.039 nan 8.230 nan 0.000 0.494 105 P HA 0.038 nan 4.420 nan 0.000 0.264 105 P C 0.680 177.973 177.300 -0.011 0.000 1.193 105 P CA -0.167 62.928 63.100 -0.008 0.000 0.763 105 P CB 0.520 32.216 31.700 -0.006 0.000 0.810 106 M N 1.681 121.268 119.600 -0.020 0.000 2.202 106 M HA -0.134 4.345 4.480 -0.001 0.000 0.262 106 M C 1.453 177.738 176.300 -0.025 0.000 1.063 106 M CA 1.726 57.010 55.300 -0.028 0.000 1.097 106 M CB -0.975 31.607 32.600 -0.030 0.000 1.382 106 M HN 0.402 nan 8.290 nan 0.000 0.413 107 E N -0.485 119.701 120.200 -0.023 0.000 2.150 107 E HA -0.096 4.254 4.350 -0.001 0.000 0.193 107 E C 2.006 178.598 176.600 -0.013 0.000 0.985 107 E CA 1.382 57.765 56.400 -0.028 0.000 0.814 107 E CB -0.498 29.177 29.700 -0.042 0.000 0.752 107 E HN 0.466 nan 8.360 nan 0.000 0.466 108 T N 1.944 116.506 114.554 0.012 0.000 2.701 108 T HA -0.136 4.214 4.350 -0.001 0.000 0.263 108 T C 1.955 176.735 174.700 0.133 0.000 1.040 108 T CA 1.000 63.157 62.100 0.093 0.000 1.147 108 T CB -0.352 68.585 68.868 0.116 0.000 0.865 108 T HN 0.048 nan 8.240 nan 0.000 0.426 109 L N 1.305 122.556 121.223 0.047 0.000 2.046 109 L HA 0.003 4.343 4.340 -0.001 0.000 0.208 109 L C 2.349 179.207 176.870 -0.020 0.000 1.077 109 L CA 1.875 56.710 54.840 -0.008 0.000 0.747 109 L CB -0.512 41.501 42.059 -0.076 0.000 0.896 109 L HN 0.089 nan 8.230 nan 0.000 0.432 110 K N -0.885 119.503 120.400 -0.020 0.000 2.063 110 K HA -0.178 4.141 4.320 -0.001 0.000 0.208 110 K C 2.027 178.633 176.600 0.011 0.000 1.048 110 K CA 1.435 57.702 56.287 -0.033 0.000 0.928 110 K CB -0.288 32.190 32.500 -0.035 0.000 0.713 110 K HN 0.477 nan 8.250 nan 0.000 0.442 111 A N 0.315 123.177 122.820 0.070 0.000 1.902 111 A HA -0.116 4.204 4.320 -0.001 0.000 0.217 111 A C 2.230 179.948 177.584 0.223 0.000 1.181 111 A CA 1.636 53.761 52.037 0.147 0.000 0.623 111 A CB -0.626 18.468 19.000 0.157 0.000 0.818 111 A HN 0.163 nan 8.150 nan 0.000 0.443 112 V N -0.455 119.596 119.914 0.229 0.000 2.295 112 V HA -0.231 3.889 4.120 -0.001 0.000 0.246 112 V C 2.580 178.748 176.094 0.122 0.000 1.049 112 V CA 2.034 64.407 62.300 0.122 0.000 1.024 112 V CB -0.792 31.090 31.823 0.098 0.000 0.648 112 V HN 0.367 nan 8.190 nan 0.000 0.447 113 V N -0.086 119.875 119.914 0.078 0.000 2.343 113 V HA -0.271 3.848 4.120 -0.001 0.000 0.247 113 V C 2.583 178.686 176.094 0.015 0.000 1.051 113 V CA 2.626 64.952 62.300 0.043 0.000 1.036 113 V CB -0.996 30.720 31.823 -0.180 0.000 0.654 113 V HN 0.630 nan 8.190 nan 0.000 0.451 114 T N -0.870 113.681 114.554 -0.004 0.000 2.746 114 T HA -0.214 4.136 4.350 -0.001 0.000 0.267 114 T C 2.130 176.863 174.700 0.056 0.000 1.039 114 T CA 1.887 63.990 62.100 0.006 0.000 1.142 114 T CB -0.308 68.562 68.868 0.003 0.000 0.866 114 T HN 0.488 nan 8.240 nan 0.000 0.444 115 S N 0.553 116.297 115.700 0.074 0.000 2.368 115 S HA -0.050 4.419 4.470 -0.001 0.000 0.224 115 S C 2.141 176.782 174.600 0.068 0.000 1.029 115 S CA 1.034 59.271 58.200 0.061 0.000 0.988 115 S CB -0.397 62.831 63.200 0.047 0.000 0.838 115 S HN 0.402 nan 8.310 nan 0.000 0.462 116 M N 0.978 120.649 119.600 0.119 0.000 2.080 116 M HA -0.133 4.346 4.480 -0.001 0.000 0.260 116 M C 2.508 178.914 176.300 0.177 0.000 1.068 116 M CA 1.761 57.148 55.300 0.145 0.000 1.109 116 M CB -0.710 32.059 32.600 0.281 0.000 1.342 116 M HN 0.490 nan 8.290 nan 0.000 0.405 117 A N -0.008 122.990 122.820 0.297 0.000 1.877 117 A HA -0.217 4.103 4.320 -0.001 0.000 0.216 117 A C 1.957 179.618 177.584 0.127 0.000 1.186 117 A CA 2.172 54.374 52.037 0.275 0.000 0.620 117 A CB -0.693 18.422 19.000 0.192 0.000 0.822 117 A HN 0.483 nan 8.150 nan 0.000 0.443 118 E N -0.378 119.872 120.200 0.084 0.000 2.072 118 E HA -0.097 4.252 4.350 -0.001 0.000 0.191 118 E C 1.989 178.611 176.600 0.038 0.000 0.985 118 E CA 1.927 58.358 56.400 0.052 0.000 0.801 118 E CB -0.579 29.143 29.700 0.038 0.000 0.750 118 E HN 0.499 nan 8.360 nan 0.000 0.452 119 T N 0.291 114.864 114.554 0.030 0.000 2.684 119 T HA -0.154 4.195 4.350 -0.001 0.000 0.267 119 T C 1.837 176.537 174.700 0.000 0.000 1.036 119 T CA 1.628 63.733 62.100 0.008 0.000 1.148 119 T CB -0.557 68.305 68.868 -0.010 0.000 0.863 119 T HN 0.354 nan 8.240 nan 0.000 0.436 120 A N 1.481 124.300 122.820 -0.001 0.000 1.898 120 A HA -0.074 4.246 4.320 -0.001 0.000 0.216 120 A C 2.315 179.902 177.584 0.005 0.000 1.181 120 A CA 1.654 53.679 52.037 -0.019 0.000 0.620 120 A CB -0.585 18.386 19.000 -0.049 0.000 0.819 120 A HN 0.395 nan 8.150 nan 0.000 0.442 121 R N -0.761 119.758 120.500 0.032 0.000 2.073 121 R HA -0.130 4.210 4.340 -0.001 0.000 0.234 121 R C 2.178 178.495 176.300 0.028 0.000 1.134 121 R CA 2.090 58.215 56.100 0.041 0.000 0.952 121 R CB -0.662 29.671 30.300 0.055 0.000 0.850 121 R HN 0.495 nan 8.270 nan 0.000 0.433 122 T N 0.309 114.877 114.554 0.024 0.000 2.759 122 T HA -0.146 4.204 4.350 -0.001 0.000 0.269 122 T C 1.581 176.290 174.700 0.015 0.000 1.042 122 T CA 1.452 63.564 62.100 0.020 0.000 1.140 122 T CB -0.180 68.700 68.868 0.020 0.000 0.864 122 T HN 0.442 nan 8.240 nan 0.000 0.455 123 A N 0.240 123.063 122.820 0.005 0.000 2.251 123 A HA 0.521 4.840 4.320 -0.001 0.000 0.209 123 A C 1.822 179.396 177.584 -0.017 0.000 1.187 123 A CA 0.707 52.741 52.037 -0.006 0.000 0.823 123 A CB -0.656 18.334 19.000 -0.017 0.000 0.846 123 A HN 0.745 nan 8.150 nan 0.000 0.486 124 G N -0.528 108.266 108.800 -0.010 0.000 2.198 124 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.257 124 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.257 124 G C -0.070 174.798 174.900 -0.054 0.000 1.042 124 G CA 0.468 45.558 45.100 -0.016 0.000 0.791 124 G HN 0.504 nan 8.290 nan 0.000 0.502 125 I N 0.607 121.145 120.570 -0.054 0.000 2.404 125 I HA 0.627 4.797 4.170 -0.001 0.000 0.293 125 I C 0.640 176.720 176.117 -0.062 0.000 0.992 125 I CA -0.757 60.485 61.300 -0.097 0.000 1.149 125 I CB 1.965 39.909 38.000 -0.093 0.000 1.315 125 I HN 0.263 nan 8.210 nan 0.000 0.446 126 A N 7.521 130.290 122.820 -0.085 0.000 2.301 126 A HA 0.654 4.973 4.320 -0.001 0.000 0.298 126 A C -0.267 177.295 177.584 -0.036 0.000 1.185 126 A CA -0.463 51.576 52.037 0.003 0.000 0.830 126 A CB 0.230 19.232 19.000 0.003 0.000 1.112 126 A HN 0.700 nan 8.150 nan 0.000 0.508 127 I N 4.200 124.736 120.570 -0.058 0.000 2.308 127 I HA 0.110 4.279 4.170 -0.001 0.000 0.293 127 I C 1.157 177.288 176.117 0.023 0.000 1.078 127 I CA -0.209 60.996 61.300 -0.158 0.000 1.292 127 I CB 1.095 38.746 38.000 -0.581 0.000 1.423 127 I HN 0.613 nan 8.210 nan 0.000 0.493 128 V N 1.379 121.318 119.914 0.042 0.000 3.471 128 V HA 0.242 4.362 4.120 -0.001 0.000 0.258 128 V C 0.655 176.849 176.094 0.167 0.000 1.192 128 V CA 0.482 62.843 62.300 0.101 0.000 1.116 128 V CB 0.395 32.130 31.823 -0.147 0.000 0.792 128 V HN 0.744 nan 8.190 nan 0.000 0.459 129 T N -1.288 113.371 114.554 0.176 0.000 2.830 129 T HA 0.712 5.061 4.350 -0.001 0.000 0.322 129 T C -0.524 174.327 174.700 0.252 0.000 1.501 129 T CA 0.260 62.471 62.100 0.186 0.000 1.036 129 T CB 1.535 70.452 68.868 0.081 0.000 1.379 129 T HN 0.885 nan 8.240 nan 0.000 0.493 130 G N 1.043 109.918 108.800 0.126 0.000 2.606 130 G HA2 0.621 4.581 3.960 -0.001 0.000 0.300 130 G HA3 0.621 4.581 3.960 -0.001 0.000 0.300 130 G C -2.123 172.719 174.900 -0.097 0.000 1.360 130 G CA -0.363 44.781 45.100 0.073 0.000 0.783 130 G HN 0.821 nan 8.290 nan 0.000 0.484 131 D N -2.026 118.350 120.400 -0.040 0.000 2.663 131 D HA 0.635 5.275 4.640 -0.001 0.000 0.233 131 D C -1.158 175.210 176.300 0.114 0.000 1.240 131 D CA -0.136 53.855 54.000 -0.015 0.000 0.774 131 D CB 2.156 42.971 40.800 0.025 0.000 1.443 131 D HN 0.395 nan 8.370 nan 0.000 0.441 132 T N 2.486 117.096 114.554 0.092 0.000 2.921 132 T HA 0.519 4.869 4.350 -0.001 0.000 0.297 132 T C -1.071 173.691 174.700 0.103 0.000 1.013 132 T CA -0.890 61.311 62.100 0.168 0.000 0.990 132 T CB 1.384 70.332 68.868 0.133 0.000 1.023 132 T HN 0.123 nan 8.240 nan 0.000 0.447 133 K N 2.341 122.814 120.400 0.122 0.000 2.270 133 K HA 0.677 4.996 4.320 -0.001 0.000 0.255 133 K C -0.953 175.691 176.600 0.073 0.000 0.936 133 K CA -0.729 55.608 56.287 0.083 0.000 0.809 133 K CB 2.565 35.115 32.500 0.083 0.000 1.131 133 K HN 0.361 nan 8.250 nan 0.000 0.427 134 V N 3.148 123.089 119.914 0.045 0.000 2.417 134 V HA 0.368 4.488 4.120 -0.001 0.000 0.291 134 V C 0.161 176.270 176.094 0.024 0.000 1.024 134 V CA -0.974 61.343 62.300 0.028 0.000 0.861 134 V CB 1.550 33.382 31.823 0.014 0.000 0.985 134 V HN 0.569 nan 8.190 nan 0.000 0.436 135 V N 2.623 122.548 119.914 0.017 0.000 2.975 135 V HA 0.703 4.822 4.120 -0.001 0.000 0.318 135 V C -0.215 175.882 176.094 0.006 0.000 1.077 135 V CA -0.956 61.355 62.300 0.018 0.000 1.000 135 V CB 1.629 33.469 31.823 0.029 0.000 1.066 135 V HN 0.771 nan 8.190 nan 0.000 0.452 136 Q N 0.963 120.768 119.800 0.009 0.000 2.454 136 Q HA 0.378 4.718 4.340 -0.001 0.000 0.247 136 Q C 0.067 176.067 176.000 0.000 0.000 1.028 136 Q CA 0.011 55.817 55.803 0.005 0.000 0.910 136 Q CB 0.165 28.909 28.738 0.009 0.000 1.276 136 Q HN 0.665 nan 8.270 nan 0.000 0.489 137 R N 0.623 121.122 120.500 -0.002 0.000 2.523 137 R HA 0.084 4.423 4.340 -0.001 0.000 0.281 137 R C 1.014 177.315 176.300 0.003 0.000 0.969 137 R CA 1.210 57.308 56.100 -0.003 0.000 1.093 137 R CB -0.334 29.965 30.300 -0.001 0.000 0.917 137 R HN 0.976 nan 8.270 nan 0.000 0.408 138 G N 1.342 110.143 108.800 0.002 0.000 2.253 138 G HA2 -0.396 3.564 3.960 -0.001 0.000 0.251 138 G HA3 -0.396 3.564 3.960 -0.001 0.000 0.251 138 G C 0.799 175.713 174.900 0.024 0.000 0.998 138 G CA 0.304 45.412 45.100 0.013 0.000 0.621 138 G HN 0.712 nan 8.290 nan 0.000 0.524 139 A N -0.275 122.558 122.820 0.021 0.000 2.132 139 A HA 0.798 5.117 4.320 -0.001 0.000 0.213 139 A C 1.248 178.868 177.584 0.060 0.000 1.154 139 A CA 1.827 53.888 52.037 0.040 0.000 0.753 139 A CB -0.055 18.966 19.000 0.035 0.000 0.826 139 A HN 2.230 nan 8.150 nan 0.000 0.469 140 A N -0.564 122.260 122.820 0.007 0.000 2.549 140 A HA 0.529 4.849 4.320 -0.001 0.000 0.297 140 A C -1.670 175.821 177.584 -0.156 0.000 1.061 140 A CA -0.452 51.546 52.037 -0.065 0.000 0.690 140 A CB 0.833 19.692 19.000 -0.234 0.000 1.287 140 A HN 0.016 nan 8.150 nan 0.000 0.402 141 D N 1.542 121.832 120.400 -0.184 0.000 2.483 141 D HA 0.382 5.022 4.640 -0.001 0.000 0.220 141 D C 0.804 176.958 176.300 -0.243 0.000 1.173 141 D CA 0.594 54.530 54.000 -0.108 0.000 0.964 141 D CB -0.565 40.281 40.800 0.076 0.000 1.046 141 D HN 0.592 nan 8.370 nan 0.000 0.517 142 K N 0.236 120.519 120.400 -0.195 0.000 10.669 142 K HA -0.298 4.022 4.320 -0.001 0.000 0.523 142 K C -0.107 176.372 176.600 -0.203 0.000 0.380 142 K CA 1.398 57.600 56.287 -0.142 0.000 1.946 142 K CB -1.128 31.345 32.500 -0.045 0.000 0.755 142 K HN 0.389 nan 8.250 nan 0.000 1.190 143 L N 0.298 121.355 121.223 -0.277 0.000 2.588 143 L HA 0.571 4.910 4.340 -0.001 0.000 0.263 143 L C -1.811 175.003 176.870 -0.094 0.000 0.935 143 L CA -0.465 54.285 54.840 -0.150 0.000 0.891 143 L CB 1.637 43.724 42.059 0.048 0.000 1.318 143 L HN 0.144 nan 8.230 nan 0.000 0.409 144 F N 5.144 125.189 119.950 0.160 0.000 2.546 144 F HA 0.758 5.284 4.527 -0.001 0.000 0.320 144 F C -0.079 175.818 175.800 0.161 0.000 1.076 144 F CA -1.162 56.922 58.000 0.139 0.000 0.928 144 F CB 1.896 40.952 39.000 0.093 0.000 1.189 144 F HN 0.246 nan 8.300 nan 0.000 0.465 145 I N 2.176 122.948 120.570 0.337 0.000 2.582 145 I HA 0.318 4.488 4.170 -0.001 0.000 0.292 145 I C -0.801 175.415 176.117 0.165 0.000 1.066 145 I CA -0.759 60.627 61.300 0.143 0.000 1.053 145 I CB 2.159 40.183 38.000 0.040 0.000 1.241 145 I HN 0.512 nan 8.210 nan 0.000 0.421 146 N N 3.949 122.679 118.700 0.050 0.000 2.362 146 N HA 0.521 5.261 4.740 -0.001 0.000 0.298 146 N C -1.241 174.279 175.510 0.017 0.000 1.048 146 N CA -0.116 52.965 53.050 0.052 0.000 0.858 146 N CB 2.239 40.729 38.487 0.004 0.000 1.218 146 N HN 0.740 nan 8.380 nan 0.000 0.488 147 T N -0.178 114.426 114.554 0.082 0.000 2.893 147 T HA 0.829 5.179 4.350 -0.001 0.000 0.291 147 T C -0.696 174.012 174.700 0.013 0.000 1.028 147 T CA -0.875 61.238 62.100 0.022 0.000 0.995 147 T CB 1.723 70.591 68.868 -0.001 0.000 1.051 147 T HN 0.535 nan 8.240 nan 0.000 0.470 148 A N 1.144 123.967 122.820 0.006 0.000 2.386 148 A HA 0.999 5.319 4.320 -0.001 0.000 0.311 148 A C 0.077 177.700 177.584 0.064 0.000 1.068 148 A CA -0.613 51.420 52.037 -0.007 0.000 0.743 148 A CB 1.567 20.596 19.000 0.049 0.000 1.258 148 A HN 1.464 nan 8.150 nan 0.000 0.429 149 G N 0.346 109.183 108.800 0.063 0.000 2.642 149 G HA2 0.746 4.706 3.960 -0.001 0.000 0.293 149 G HA3 0.746 4.706 3.960 -0.001 0.000 0.293 149 G C -0.734 174.292 174.900 0.210 0.000 1.341 149 G CA -0.381 44.784 45.100 0.108 0.000 0.916 149 G HN 1.447 nan 8.290 nan 0.000 0.474 150 M N -0.183 119.515 119.600 0.163 0.000 2.569 150 M HA 0.883 5.363 4.480 -0.001 0.000 0.279 150 M C -0.528 175.804 176.300 0.052 0.000 1.253 150 M CA -0.814 54.584 55.300 0.163 0.000 0.867 150 M CB 2.348 35.056 32.600 0.179 0.000 1.727 150 M HN 1.347 nan 8.290 nan 0.000 0.467 151 G N 0.485 109.306 108.800 0.035 0.000 2.601 151 G HA2 0.703 4.662 3.960 -0.001 0.000 0.291 151 G HA3 0.703 4.662 3.960 -0.001 0.000 0.291 151 G C -2.152 172.741 174.900 -0.012 0.000 1.456 151 G CA -0.428 44.657 45.100 -0.026 0.000 0.804 151 G HN 1.063 nan 8.290 nan 0.000 0.499 152 A N 0.301 123.101 122.820 -0.032 0.000 2.301 152 A HA 0.728 5.047 4.320 -0.001 0.000 0.298 152 A C 0.114 177.664 177.584 -0.057 0.000 1.185 152 A CA -0.468 51.550 52.037 -0.032 0.000 0.830 152 A CB 0.170 19.153 19.000 -0.028 0.000 1.112 152 A HN 0.648 nan 8.150 nan 0.000 0.508 153 I N 4.019 124.551 120.570 -0.062 0.000 2.352 153 I HA 0.210 4.380 4.170 -0.001 0.000 0.290 153 I C -2.101 173.936 176.117 -0.133 0.000 1.036 153 I CA -1.875 59.359 61.300 -0.109 0.000 1.336 153 I CB 1.271 39.210 38.000 -0.101 0.000 1.407 153 I HN 0.413 nan 8.210 nan 0.000 0.497 154 P HA -0.014 nan 4.420 nan 0.000 0.265 154 P C 0.707 177.887 177.300 -0.201 0.000 1.187 154 P CA 0.232 63.228 63.100 -0.172 0.000 0.766 154 P CB 0.479 32.057 31.700 -0.204 0.000 0.820 155 T N 0.859 115.326 114.554 -0.144 0.000 2.881 155 T HA -0.145 4.204 4.350 -0.001 0.000 0.270 155 T C 1.384 175.959 174.700 -0.209 0.000 1.068 155 T CA 1.550 63.578 62.100 -0.119 0.000 1.131 155 T CB -0.686 68.151 68.868 -0.051 0.000 0.871 155 T HN 0.611 nan 8.240 nan 0.000 0.479 156 N N 1.180 119.719 118.700 -0.268 0.000 2.467 156 N HA -0.012 4.728 4.740 -0.001 0.000 0.184 156 N C 0.311 175.367 175.510 -0.757 0.000 1.106 156 N CA 0.185 53.016 53.050 -0.365 0.000 0.892 156 N CB -0.101 38.276 38.487 -0.183 0.000 0.969 156 N HN 0.379 nan 8.380 nan 0.000 0.454 157 I N 1.839 121.957 120.570 -0.753 0.000 2.297 157 I HA 0.120 4.290 4.170 -0.001 0.000 0.291 157 I C -0.600 175.040 176.117 -0.794 0.000 1.033 157 I CA -0.656 60.139 61.300 -0.842 0.000 1.253 157 I CB 0.477 37.950 38.000 -0.878 0.000 1.396 157 I HN 0.027 nan 8.210 nan 0.000 0.476 158 H N 4.907 123.830 119.070 -0.246 0.000 2.360 158 H HA 0.261 4.817 4.556 -0.001 0.000 0.233 158 H C -1.183 174.207 175.328 0.104 0.000 1.473 158 H CA -0.627 55.380 56.048 -0.067 0.000 1.352 158 H CB 0.111 29.863 29.762 -0.017 0.000 1.493 158 H HN 0.446 nan 8.280 nan 0.000 0.533 159 W N 1.679 122.998 121.300 0.031 0.000 2.390 159 W HA 0.632 5.291 4.660 -0.001 0.000 0.312 159 W C 0.442 176.961 176.519 0.000 0.000 1.123 159 W CA -0.948 56.400 57.345 0.004 0.000 1.202 159 W CB 1.647 31.101 29.460 -0.010 0.000 1.251 159 W HN 0.616 nan 8.180 nan 0.000 0.511 160 G N 0.358 109.264 108.800 0.177 0.000 2.716 160 G HA2 0.450 4.409 3.960 -0.001 0.000 0.299 160 G HA3 0.450 4.409 3.960 -0.001 0.000 0.299 160 G C 0.201 175.063 174.900 -0.064 0.000 1.450 160 G CA -0.182 44.959 45.100 0.068 0.000 0.968 160 G HN 0.541 nan 8.290 nan 0.000 0.566 161 A N 1.001 123.759 122.820 -0.103 0.000 1.978 161 A HA -0.101 4.219 4.320 -0.001 0.000 0.220 161 A C 2.061 179.549 177.584 -0.160 0.000 1.170 161 A CA 2.167 54.048 52.037 -0.260 0.000 0.636 161 A CB -0.375 18.601 19.000 -0.041 0.000 0.810 161 A HN 0.712 nan 8.150 nan 0.000 0.448 162 Q N -0.718 119.046 119.800 -0.060 0.000 2.291 162 Q HA -0.133 4.207 4.340 -0.001 0.000 0.206 162 Q C 1.995 177.965 176.000 -0.050 0.000 0.976 162 Q CA 1.672 57.453 55.803 -0.036 0.000 0.875 162 Q CB -0.393 28.340 28.738 -0.007 0.000 0.927 162 Q HN 0.917 nan 8.270 nan 0.000 0.450 163 T N -2.132 112.383 114.554 -0.064 0.000 3.113 163 T HA 0.134 4.484 4.350 -0.001 0.000 0.256 163 T C 0.795 175.449 174.700 -0.076 0.000 1.131 163 T CA -0.161 61.908 62.100 -0.052 0.000 1.074 163 T CB -0.074 68.783 68.868 -0.019 0.000 0.944 163 T HN 0.016 nan 8.240 nan 0.000 0.516 164 L N 3.177 124.326 121.223 -0.122 0.000 2.456 164 L HA 0.396 4.735 4.340 -0.001 0.000 0.272 164 L C 0.724 177.549 176.870 -0.076 0.000 1.189 164 L CA -0.268 54.495 54.840 -0.128 0.000 0.846 164 L CB 0.320 42.262 42.059 -0.195 0.000 1.111 164 L HN 0.386 nan 8.230 nan 0.000 0.475 165 T N -0.657 113.861 114.554 -0.061 0.000 2.883 165 T HA 0.677 5.026 4.350 -0.001 0.000 0.296 165 T C -0.215 174.464 174.700 -0.034 0.000 1.117 165 T CA -0.877 61.199 62.100 -0.040 0.000 1.006 165 T CB 1.763 70.612 68.868 -0.031 0.000 1.191 165 T HN 0.673 nan 8.240 nan 0.000 0.508 166 A N 0.087 122.892 122.820 -0.025 0.000 2.565 166 A HA 0.528 4.848 4.320 -0.001 0.000 0.237 166 A C 1.644 179.217 177.584 -0.019 0.000 1.053 166 A CA 0.663 52.688 52.037 -0.020 0.000 0.755 166 A CB -1.291 17.700 19.000 -0.015 0.000 0.980 166 A HN 2.445 nan 8.150 nan 0.000 0.506 167 G N 1.785 110.575 108.800 -0.017 0.000 2.279 167 G HA2 -0.198 3.762 3.960 -0.001 0.000 0.223 167 G HA3 -0.198 3.762 3.960 -0.001 0.000 0.223 167 G C 0.048 174.937 174.900 -0.020 0.000 1.015 167 G CA 0.281 45.371 45.100 -0.016 0.000 0.621 167 G HN 0.848 nan 8.290 nan 0.000 0.506 168 D N 1.244 121.628 120.400 -0.027 0.000 2.449 168 D HA 0.406 5.045 4.640 -0.001 0.000 0.236 168 D C 0.832 177.115 176.300 -0.027 0.000 1.149 168 D CA 0.301 54.280 54.000 -0.035 0.000 0.878 168 D CB 0.710 41.477 40.800 -0.056 0.000 1.198 168 D HN 0.203 nan 8.370 nan 0.000 0.446 169 I N 1.811 122.364 120.570 -0.028 0.000 2.460 169 I HA 0.226 4.396 4.170 -0.001 0.000 0.298 169 I C -0.135 175.974 176.117 -0.013 0.000 0.989 169 I CA -0.726 60.562 61.300 -0.019 0.000 1.173 169 I CB 1.390 39.377 38.000 -0.021 0.000 1.338 169 I HN 0.105 nan 8.210 nan 0.000 0.456 170 L N 6.615 127.840 121.223 0.003 0.000 2.296 170 L HA 0.531 4.871 4.340 -0.001 0.000 0.286 170 L C -0.252 176.620 176.870 0.003 0.000 1.023 170 L CA -0.062 54.792 54.840 0.024 0.000 0.812 170 L CB 1.267 43.357 42.059 0.051 0.000 1.223 170 L HN 0.312 nan 8.230 nan 0.000 0.421 171 L N 3.916 125.136 121.223 -0.005 0.000 2.323 171 L HA 0.877 5.216 4.340 -0.001 0.000 0.265 171 L C -0.427 176.430 176.870 -0.022 0.000 1.012 171 L CA -1.290 53.536 54.840 -0.023 0.000 0.820 171 L CB 1.969 43.999 42.059 -0.048 0.000 1.334 171 L HN 0.340 nan 8.230 nan 0.000 0.427 172 V N -2.190 117.710 119.914 -0.022 0.000 2.815 172 V HA 0.495 4.615 4.120 -0.001 0.000 0.314 172 V C 0.710 176.792 176.094 -0.020 0.000 1.064 172 V CA -0.083 62.203 62.300 -0.023 0.000 0.952 172 V CB 1.692 33.505 31.823 -0.017 0.000 1.020 172 V HN 0.913 nan 8.190 nan 0.000 0.439 173 S N 0.956 116.643 115.700 -0.021 0.000 2.558 173 S HA 0.572 5.042 4.470 -0.001 0.000 0.217 173 S C 0.758 175.372 174.600 0.024 0.000 0.975 173 S CA 0.379 58.570 58.200 -0.015 0.000 0.912 173 S CB -0.378 62.804 63.200 -0.030 0.000 0.776 173 S HN 1.975 nan 8.310 nan 0.000 0.526 174 G N 0.707 109.524 108.800 0.029 0.000 2.428 174 G HA2 0.438 4.398 3.960 -0.001 0.000 0.304 174 G HA3 0.438 4.398 3.960 -0.001 0.000 0.304 174 G C -0.742 174.182 174.900 0.041 0.000 1.303 174 G CA -0.219 44.910 45.100 0.048 0.000 0.825 174 G HN 0.455 nan 8.290 nan 0.000 0.484 175 T N -0.713 113.869 114.554 0.047 0.000 2.900 175 T HA 0.556 4.905 4.350 -0.001 0.000 0.307 175 T C 0.388 175.116 174.700 0.046 0.000 1.065 175 T CA -0.226 61.899 62.100 0.043 0.000 1.105 175 T CB 0.730 69.626 68.868 0.047 0.000 0.979 175 T HN 0.504 nan 8.240 nan 0.000 0.544 176 L N 1.901 123.148 121.223 0.041 0.000 2.325 176 L HA 0.582 4.922 4.340 -0.001 0.000 0.279 176 L C 1.534 178.462 176.870 0.098 0.000 1.054 176 L CA -0.320 54.548 54.840 0.047 0.000 0.804 176 L CB 1.150 43.212 42.059 0.006 0.000 1.200 176 L HN 1.139 nan 8.230 nan 0.000 0.436 177 G N 0.957 109.848 108.800 0.152 0.000 2.159 177 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.256 177 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.256 177 G C 0.577 175.622 174.900 0.241 0.000 0.977 177 G CA 0.278 45.564 45.100 0.310 0.000 0.652 177 G HN 0.778 nan 8.290 nan 0.000 0.531 178 D N -0.299 120.193 120.400 0.152 0.000 2.104 178 D HA -0.138 4.502 4.640 -0.001 0.000 0.194 178 D C 1.672 178.012 176.300 0.066 0.000 0.994 178 D CA 1.763 55.825 54.000 0.104 0.000 0.830 178 D CB -0.060 40.800 40.800 0.101 0.000 0.959 178 D HN 0.671 nan 8.370 nan 0.000 0.452 179 H N 0.421 119.497 119.070 0.010 0.000 2.293 179 H HA -0.050 4.505 4.556 -0.001 0.000 0.300 179 H C 2.181 177.429 175.328 -0.133 0.000 1.082 179 H CA 2.405 58.423 56.048 -0.050 0.000 1.308 179 H CB -0.517 29.218 29.762 -0.044 0.000 1.375 179 H HN 0.102 nan 8.280 nan 0.000 0.495 180 G N 0.072 108.811 108.800 -0.101 0.000 2.446 180 G HA2 -0.310 3.649 3.960 -0.001 0.000 0.217 180 G HA3 -0.310 3.649 3.960 -0.001 0.000 0.217 180 G C 1.924 176.501 174.900 -0.539 0.000 1.168 180 G CA 1.130 46.041 45.100 -0.315 0.000 0.771 180 G HN 0.636 nan 8.290 nan 0.000 0.551 181 A N 0.172 122.707 122.820 -0.476 0.000 1.908 181 A HA -0.054 4.265 4.320 -0.001 0.000 0.218 181 A C 2.533 179.969 177.584 -0.246 0.000 1.181 181 A CA 2.554 54.367 52.037 -0.375 0.000 0.627 181 A CB -1.056 17.893 19.000 -0.086 0.000 0.818 181 A HN 0.313 nan 8.150 nan 0.000 0.445 182 T N 0.454 114.882 114.554 -0.210 0.000 2.684 182 T HA -0.126 4.224 4.350 -0.001 0.000 0.267 182 T C 1.773 176.344 174.700 -0.215 0.000 1.036 182 T CA 1.581 63.581 62.100 -0.166 0.000 1.148 182 T CB -0.282 68.510 68.868 -0.127 0.000 0.863 182 T HN 0.339 nan 8.240 nan 0.000 0.436 183 I N 0.842 121.196 120.570 -0.359 0.000 2.286 183 I HA 0.003 4.173 4.170 -0.001 0.000 0.245 183 I C 2.359 178.338 176.117 -0.231 0.000 1.104 183 I CA 0.970 62.073 61.300 -0.328 0.000 1.397 183 I CB -1.386 36.335 38.000 -0.465 0.000 1.072 183 I HN 0.261 nan 8.210 nan 0.000 0.417 184 L N 0.733 121.793 121.223 -0.272 0.000 2.012 184 L HA -0.269 4.071 4.340 -0.001 0.000 0.210 184 L C 2.392 179.177 176.870 -0.142 0.000 1.073 184 L CA 1.831 56.539 54.840 -0.220 0.000 0.748 184 L CB -0.740 41.131 42.059 -0.312 0.000 0.891 184 L HN 0.320 nan 8.230 nan 0.000 0.431 185 N N 0.294 118.914 118.700 -0.134 0.000 2.069 185 N HA -0.218 4.522 4.740 -0.001 0.000 0.191 185 N C 1.887 177.366 175.510 -0.052 0.000 1.031 185 N CA 1.309 54.314 53.050 -0.075 0.000 0.852 185 N CB -0.143 38.308 38.487 -0.059 0.000 1.018 185 N HN 0.211 nan 8.380 nan 0.000 0.423 186 L N 0.217 121.406 121.223 -0.056 0.000 1.976 186 L HA -0.120 4.219 4.340 -0.001 0.000 0.209 186 L C 2.461 179.315 176.870 -0.026 0.000 1.071 186 L CA 1.173 55.998 54.840 -0.026 0.000 0.746 186 L CB -0.257 41.794 42.059 -0.012 0.000 0.890 186 L HN 0.266 nan 8.230 nan 0.000 0.432 187 R N 0.001 120.474 120.500 -0.046 0.000 2.096 187 R HA -0.143 4.196 4.340 -0.001 0.000 0.235 187 R C 1.625 177.908 176.300 -0.028 0.000 1.127 187 R CA 1.298 57.377 56.100 -0.034 0.000 0.968 187 R CB -0.346 29.923 30.300 -0.052 0.000 0.861 187 R HN 0.562 nan 8.270 nan 0.000 0.440 188 E N 0.499 120.676 120.200 -0.038 0.000 2.481 188 E HA 0.030 4.379 4.350 -0.001 0.000 0.198 188 E C -0.349 176.240 176.600 -0.018 0.000 1.027 188 E CA -0.246 56.138 56.400 -0.027 0.000 0.900 188 E CB 0.464 30.143 29.700 -0.035 0.000 0.993 188 E HN 0.049 nan 8.360 nan 0.000 0.482 189 Q N 0.263 120.052 119.800 -0.017 0.000 2.453 189 Q HA -0.210 4.130 4.340 -0.001 0.000 0.330 189 Q C 0.596 176.591 176.000 -0.009 0.000 1.417 189 Q CA 0.528 56.325 55.803 -0.009 0.000 0.902 189 Q CB -1.710 27.026 28.738 -0.004 0.000 1.154 189 Q HN 0.477 nan 8.270 nan 0.000 0.395 190 L N -1.574 119.641 121.223 -0.013 0.000 2.418 190 L HA 0.030 4.370 4.340 -0.001 0.000 0.218 190 L C 1.613 178.482 176.870 -0.003 0.000 1.125 190 L CA 0.902 55.737 54.840 -0.009 0.000 0.835 190 L CB -0.054 41.996 42.059 -0.014 0.000 0.953 190 L HN 0.686 nan 8.230 nan 0.000 0.454 191 G N 0.211 109.009 108.800 -0.002 0.000 2.148 191 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.254 191 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.254 191 G C 0.213 175.115 174.900 0.004 0.000 0.981 191 G CA -0.326 44.775 45.100 0.002 0.000 0.670 191 G HN 0.090 nan 8.290 nan 0.000 0.528 192 L N 1.465 122.690 121.223 0.003 0.000 2.426 192 L HA 0.471 4.810 4.340 -0.001 0.000 0.271 192 L C 0.673 177.547 176.870 0.008 0.000 1.169 192 L CA 0.593 55.437 54.840 0.007 0.000 0.836 192 L CB 0.551 42.615 42.059 0.007 0.000 1.112 192 L HN 0.567 nan 8.230 nan 0.000 0.465 193 D N 0.428 120.835 120.400 0.011 0.000 2.585 193 D HA 0.809 5.449 4.640 -0.001 0.000 0.254 193 D C 0.267 176.576 176.300 0.015 0.000 1.067 193 D CA -0.062 53.945 54.000 0.012 0.000 1.090 193 D CB 1.464 42.270 40.800 0.011 0.000 1.408 193 D HN 0.729 nan 8.370 nan 0.000 0.554 194 G N -0.609 108.201 108.800 0.016 0.000 2.500 194 G HA2 -0.119 3.841 3.960 -0.001 0.000 0.209 194 G HA3 -0.119 3.841 3.960 -0.001 0.000 0.209 194 G C -0.878 174.035 174.900 0.021 0.000 1.283 194 G CA -0.415 44.695 45.100 0.017 0.000 0.960 194 G HN 0.796 nan 8.290 nan 0.000 0.528 195 E N 0.009 120.223 120.200 0.024 0.000 1.791 195 E HA 0.387 4.737 4.350 -0.001 0.000 0.263 195 E C -0.589 176.032 176.600 0.034 0.000 1.213 195 E CA -0.332 56.086 56.400 0.029 0.000 0.991 195 E CB -0.082 29.635 29.700 0.029 0.000 1.068 195 E HN 0.481 nan 8.360 nan 0.000 0.417 196 L N 6.413 127.656 121.223 0.033 0.000 2.417 196 L HA 0.302 4.642 4.340 -0.001 0.000 0.259 196 L C -1.284 175.612 176.870 0.043 0.000 1.023 196 L CA -0.775 54.084 54.840 0.032 0.000 0.901 196 L CB 1.362 43.432 42.059 0.018 0.000 1.227 196 L HN 0.241 nan 8.230 nan 0.000 0.454 197 V N 0.510 120.460 119.914 0.060 0.000 2.971 197 V HA 0.697 4.817 4.120 -0.001 0.000 0.309 197 V C 0.119 176.285 176.094 0.121 0.000 1.130 197 V CA -0.818 61.537 62.300 0.092 0.000 0.964 197 V CB 1.566 33.443 31.823 0.089 0.000 1.029 197 V HN 0.523 nan 8.190 nan 0.000 0.427 198 S N 1.316 117.135 115.700 0.198 0.000 2.568 198 S HA 0.124 4.594 4.470 -0.001 0.000 0.282 198 S C 0.721 175.459 174.600 0.230 0.000 1.338 198 S CA 0.515 58.884 58.200 0.283 0.000 1.045 198 S CB 0.482 64.025 63.200 0.573 0.000 0.873 198 S HN 1.164 nan 8.310 nan 0.000 0.516 199 D N 1.597 122.121 120.400 0.207 0.000 2.342 199 D HA 0.037 4.677 4.640 -0.001 0.000 0.221 199 D C 0.974 177.343 176.300 0.115 0.000 1.101 199 D CA -0.358 53.724 54.000 0.136 0.000 0.837 199 D CB -1.572 39.291 40.800 0.105 0.000 0.938 199 D HN 0.536 nan 8.370 nan 0.000 0.508 200 C N 0.647 120.039 119.300 0.154 0.000 2.517 200 C HA 0.647 5.107 4.460 -0.001 0.000 0.403 200 C C 0.536 175.566 174.990 0.068 0.000 1.467 200 C CA -0.784 58.293 59.018 0.099 0.000 1.542 200 C CB -1.454 26.378 27.740 0.154 0.000 2.482 200 C HN 0.529 nan 8.230 nan 0.000 0.610 201 A N 3.806 126.648 122.820 0.037 0.000 2.605 201 A HA 0.668 4.987 4.320 -0.001 0.000 0.294 201 A C -0.830 176.762 177.584 0.013 0.000 1.062 201 A CA -0.554 51.502 52.037 0.031 0.000 0.682 201 A CB 0.732 19.761 19.000 0.048 0.000 1.278 201 A HN 1.339 nan 8.150 nan 0.000 0.410 202 V N 2.406 122.326 119.914 0.010 0.000 2.455 202 V HA 0.162 4.281 4.120 -0.001 0.000 0.273 202 V C 0.916 177.009 176.094 -0.001 0.000 1.045 202 V CA 0.221 62.521 62.300 0.000 0.000 0.976 202 V CB 0.793 32.614 31.823 -0.003 0.000 0.993 202 V HN 0.752 nan 8.190 nan 0.000 0.475 203 L N 3.403 124.618 121.223 -0.013 0.000 2.607 203 L HA 0.014 4.354 4.340 -0.001 0.000 0.228 203 L C 2.240 179.083 176.870 -0.047 0.000 1.123 203 L CA 0.221 55.039 54.840 -0.036 0.000 0.890 203 L CB -0.231 41.810 42.059 -0.031 0.000 1.103 203 L HN 0.787 nan 8.230 nan 0.000 0.468 204 T N 0.785 115.326 114.554 -0.021 0.000 2.653 204 T HA -0.157 4.193 4.350 -0.001 0.000 0.268 204 T C -0.541 174.143 174.700 -0.027 0.000 1.035 204 T CA 1.622 63.715 62.100 -0.011 0.000 1.154 204 T CB -1.123 67.741 68.868 -0.007 0.000 0.862 204 T HN 0.258 nan 8.240 nan 0.000 0.441 205 P HA 0.032 nan 4.420 nan 0.000 0.218 205 P C 1.591 178.756 177.300 -0.225 0.000 1.149 205 P CA 0.422 63.503 63.100 -0.031 0.000 0.817 205 P CB -0.132 31.634 31.700 0.110 0.000 0.785 206 L N -0.628 120.352 121.223 -0.406 0.000 2.056 206 L HA -0.074 4.266 4.340 -0.001 0.000 0.207 206 L C 2.129 178.891 176.870 -0.180 0.000 1.078 206 L CA 1.705 56.260 54.840 -0.474 0.000 0.749 206 L CB -1.108 40.721 42.059 -0.383 0.000 0.901 206 L HN -0.156 nan 8.230 nan 0.000 0.433 207 I N -0.817 119.702 120.570 -0.085 0.000 2.361 207 I HA -0.305 3.865 4.170 -0.001 0.000 0.251 207 I C 2.532 178.697 176.117 0.080 0.000 1.133 207 I CA 1.181 62.493 61.300 0.020 0.000 1.413 207 I CB -0.383 37.666 38.000 0.082 0.000 1.073 207 I HN 0.466 nan 8.210 nan 0.000 0.424 208 Q N 0.721 120.542 119.800 0.034 0.000 2.152 208 Q HA -0.278 4.061 4.340 -0.001 0.000 0.206 208 Q C 2.257 178.289 176.000 0.053 0.000 0.985 208 Q CA 2.604 58.434 55.803 0.045 0.000 0.863 208 Q CB -0.138 28.616 28.738 0.027 0.000 0.904 208 Q HN 0.656 nan 8.270 nan 0.000 0.422 209 T N -1.856 112.716 114.554 0.030 0.000 2.881 209 T HA -0.110 4.240 4.350 -0.001 0.000 0.270 209 T C 1.615 176.345 174.700 0.049 0.000 1.068 209 T CA 1.164 63.287 62.100 0.038 0.000 1.131 209 T CB -0.124 68.759 68.868 0.026 0.000 0.871 209 T HN 0.317 nan 8.240 nan 0.000 0.479 210 L N -0.838 120.429 121.223 0.072 0.000 2.463 210 L HA 0.378 4.718 4.340 -0.001 0.000 0.219 210 L C 3.029 180.051 176.870 0.253 0.000 1.088 210 L CA -0.051 54.849 54.840 0.100 0.000 0.849 210 L CB -0.394 41.671 42.059 0.010 0.000 1.012 210 L HN 0.121 nan 8.230 nan 0.000 0.468 211 R N 0.816 121.484 120.500 0.280 0.000 2.119 211 R HA -0.201 4.138 4.340 -0.001 0.000 0.246 211 R C 1.050 177.451 176.300 0.168 0.000 1.146 211 R CA 2.006 58.283 56.100 0.295 0.000 0.962 211 R CB 0.036 30.391 30.300 0.092 0.000 0.863 211 R HN 0.307 nan 8.270 nan 0.000 0.442 212 D N -0.424 120.041 120.400 0.109 0.000 2.349 212 D HA 0.095 4.735 4.640 -0.001 0.000 0.214 212 D C 0.049 176.399 176.300 0.085 0.000 1.063 212 D CA 0.167 54.202 54.000 0.058 0.000 0.847 212 D CB 0.294 41.108 40.800 0.023 0.000 0.933 212 D HN 0.242 nan 8.370 nan 0.000 0.513 213 I N 3.239 123.883 120.570 0.122 0.000 2.494 213 I HA 0.064 4.234 4.170 -0.001 0.000 0.289 213 I C -2.153 174.037 176.117 0.122 0.000 1.106 213 I CA -1.454 59.905 61.300 0.098 0.000 1.369 213 I CB 0.291 38.335 38.000 0.073 0.000 1.410 213 I HN -0.368 nan 8.210 nan 0.000 0.523 214 P HA 0.168 nan 4.420 nan 0.000 0.271 214 P C 0.823 178.168 177.300 0.076 0.000 1.216 214 P CA 0.296 63.452 63.100 0.093 0.000 0.771 214 P CB 1.078 32.816 31.700 0.063 0.000 0.864 215 G N 1.295 110.146 108.800 0.085 0.000 2.259 215 G HA2 -0.205 3.755 3.960 -0.001 0.000 0.217 215 G HA3 -0.205 3.755 3.960 -0.001 0.000 0.217 215 G C -0.016 174.897 174.900 0.020 0.000 1.001 215 G CA -0.300 44.827 45.100 0.044 0.000 0.627 215 G HN 0.519 nan 8.290 nan 0.000 0.501 216 V N 1.880 121.818 119.914 0.040 0.000 2.485 216 V HA 0.290 4.410 4.120 -0.001 0.000 0.287 216 V C 1.354 177.406 176.094 -0.070 0.000 1.022 216 V CA 1.433 63.683 62.300 -0.082 0.000 1.067 216 V CB 1.271 33.007 31.823 -0.144 0.000 0.967 216 V HN 0.460 nan 8.190 nan 0.000 0.479 217 K N 3.337 123.633 120.400 -0.173 0.000 2.350 217 K HA 0.545 4.865 4.320 -0.001 0.000 0.196 217 K C 0.373 176.876 176.600 -0.163 0.000 1.084 217 K CA 0.684 56.920 56.287 -0.084 0.000 0.967 217 K CB 0.963 33.410 32.500 -0.089 0.000 0.950 217 K HN 0.724 nan 8.250 nan 0.000 0.512 218 A N 1.160 123.775 122.820 -0.342 0.000 2.589 218 A HA 0.651 4.971 4.320 -0.001 0.000 0.296 218 A C -1.725 175.691 177.584 -0.279 0.000 1.062 218 A CA -0.710 51.144 52.037 -0.306 0.000 0.686 218 A CB 1.258 19.963 19.000 -0.492 0.000 1.282 218 A HN 0.050 nan 8.150 nan 0.000 0.404 219 L N 1.517 122.658 121.223 -0.136 0.000 2.436 219 L HA 0.694 5.034 4.340 -0.001 0.000 0.268 219 L C -0.329 176.602 176.870 0.102 0.000 0.974 219 L CA -0.561 54.228 54.840 -0.084 0.000 0.826 219 L CB 2.358 44.241 42.059 -0.293 0.000 1.291 219 L HN 0.877 nan 8.230 nan 0.000 0.406 220 R N 0.807 121.365 120.500 0.098 0.000 2.698 220 R HA 0.370 4.710 4.340 -0.001 0.000 0.275 220 R C -1.516 174.770 176.300 -0.023 0.000 1.001 220 R CA -1.000 55.126 56.100 0.044 0.000 0.896 220 R CB 2.841 33.148 30.300 0.011 0.000 1.218 220 R HN 0.691 nan 8.270 nan 0.000 0.462 221 D N 0.533 120.919 120.400 -0.023 0.000 2.329 221 D HA 0.343 4.982 4.640 -0.001 0.000 0.246 221 D C -0.429 175.835 176.300 -0.060 0.000 1.111 221 D CA -0.641 53.337 54.000 -0.037 0.000 0.941 221 D CB 1.097 41.882 40.800 -0.024 0.000 1.169 221 D HN 0.508 nan 8.370 nan 0.000 0.441 222 A N 1.051 123.837 122.820 -0.057 0.000 3.150 222 A HA 0.381 4.701 4.320 -0.001 0.000 0.328 222 A C 0.719 178.278 177.584 -0.042 0.000 1.104 222 A CA -0.632 51.366 52.037 -0.065 0.000 0.937 222 A CB -0.017 18.944 19.000 -0.065 0.000 1.073 222 A HN 0.563 nan 8.150 nan 0.000 0.497 223 T N 0.010 114.534 114.554 -0.049 0.000 3.259 223 T HA 0.106 4.455 4.350 -0.001 0.000 0.190 223 T C 1.049 175.726 174.700 -0.037 0.000 0.797 223 T CA 0.074 62.145 62.100 -0.049 0.000 2.302 223 T CB -0.117 68.712 68.868 -0.065 0.000 1.952 223 T HN 0.594 nan 8.240 nan 0.000 0.414 224 R N 0.531 120.998 120.500 -0.055 0.000 2.484 224 R HA 0.279 4.618 4.340 -0.001 0.000 0.293 224 R C 1.028 177.302 176.300 -0.042 0.000 1.023 224 R CA 1.062 57.133 56.100 -0.048 0.000 1.037 224 R CB -0.211 30.045 30.300 -0.073 0.000 0.951 224 R HN 0.894 nan 8.270 nan 0.000 0.418 225 G N 2.622 111.408 108.800 -0.023 0.000 2.205 225 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.261 225 G HA3 -0.297 3.662 3.960 -0.001 0.000 0.261 225 G C 0.701 175.588 174.900 -0.022 0.000 0.980 225 G CA 0.281 45.364 45.100 -0.029 0.000 0.632 225 G HN 1.436 nan 8.290 nan 0.000 0.533 226 G N -1.434 107.357 108.800 -0.014 0.000 2.601 226 G HA2 -0.080 3.880 3.960 -0.001 0.000 0.261 226 G HA3 -0.080 3.880 3.960 -0.001 0.000 0.261 226 G C 1.097 175.966 174.900 -0.050 0.000 1.289 226 G CA 1.373 46.466 45.100 -0.011 0.000 0.920 226 G HN 1.313 nan 8.290 nan 0.000 0.571 227 V N 0.831 120.711 119.914 -0.055 0.000 2.407 227 V HA -0.186 3.933 4.120 -0.001 0.000 0.248 227 V C 2.747 178.794 176.094 -0.079 0.000 1.055 227 V CA 2.630 64.877 62.300 -0.088 0.000 1.049 227 V CB -0.726 31.052 31.823 -0.075 0.000 0.662 227 V HN 0.774 nan 8.190 nan 0.000 0.455 228 N N 0.918 119.598 118.700 -0.034 0.000 2.061 228 N HA -0.193 4.547 4.740 -0.001 0.000 0.193 228 N C 1.801 177.374 175.510 0.104 0.000 1.030 228 N CA 2.026 55.101 53.050 0.043 0.000 0.856 228 N CB -0.343 38.160 38.487 0.026 0.000 1.023 228 N HN 0.451 nan 8.380 nan 0.000 0.424 229 A N 0.075 122.894 122.820 -0.002 0.000 1.902 229 A HA -0.062 4.257 4.320 -0.001 0.000 0.217 229 A C 2.562 180.113 177.584 -0.055 0.000 1.181 229 A CA 1.610 53.632 52.037 -0.024 0.000 0.623 229 A CB -0.841 18.123 19.000 -0.060 0.000 0.818 229 A HN 0.161 nan 8.150 nan 0.000 0.443 230 V N 0.430 120.250 119.914 -0.158 0.000 2.295 230 V HA -0.264 3.856 4.120 -0.001 0.000 0.246 230 V C 2.762 178.575 176.094 -0.468 0.000 1.049 230 V CA 2.131 64.210 62.300 -0.369 0.000 1.024 230 V CB -1.027 30.502 31.823 -0.489 0.000 0.648 230 V HN 0.606 nan 8.190 nan 0.000 0.447 231 V N -1.561 118.178 119.914 -0.292 0.000 2.515 231 V HA -0.254 3.865 4.120 -0.001 0.000 0.250 231 V C 2.207 178.235 176.094 -0.111 0.000 1.058 231 V CA 2.163 64.342 62.300 -0.203 0.000 1.064 231 V CB -1.329 30.406 31.823 -0.146 0.000 0.675 231 V HN 0.574 nan 8.190 nan 0.000 0.461 232 H N 0.877 119.907 119.070 -0.065 0.000 2.389 232 H HA -0.017 4.538 4.556 -0.001 0.000 0.299 232 H C 2.401 177.736 175.328 0.013 0.000 1.081 232 H CA 2.152 58.189 56.048 -0.018 0.000 1.345 232 H CB -0.067 29.678 29.762 -0.029 0.000 1.393 232 H HN 0.535 nan 8.280 nan 0.000 0.520 233 E N -0.365 119.897 120.200 0.104 0.000 2.072 233 E HA -0.127 4.222 4.350 -0.001 0.000 0.191 233 E C 1.466 178.203 176.600 0.228 0.000 0.985 233 E CA 0.691 57.159 56.400 0.113 0.000 0.801 233 E CB -0.035 29.700 29.700 0.058 0.000 0.750 233 E HN 0.292 nan 8.360 nan 0.000 0.452 234 F N 1.015 120.965 119.950 -0.001 0.000 2.069 234 F HA -0.186 4.340 4.527 -0.001 0.000 0.298 234 F C 2.418 178.206 175.800 -0.021 0.000 1.113 234 F CA 1.117 59.107 58.000 -0.017 0.000 1.214 234 F CB -1.298 37.682 39.000 -0.033 0.000 0.978 234 F HN 0.025 nan 8.300 nan 0.000 0.474 235 A N -0.080 122.842 122.820 0.171 0.000 1.883 235 A HA -0.102 4.218 4.320 -0.001 0.000 0.217 235 A C 2.460 180.076 177.584 0.055 0.000 1.186 235 A CA 2.233 54.308 52.037 0.063 0.000 0.624 235 A CB -1.310 17.683 19.000 -0.011 0.000 0.822 235 A HN 0.316 nan 8.150 nan 0.000 0.444 236 A N -0.490 122.374 122.820 0.073 0.000 1.969 236 A HA 0.224 4.543 4.320 -0.001 0.000 0.218 236 A C 2.446 180.061 177.584 0.052 0.000 1.169 236 A CA 1.925 53.999 52.037 0.061 0.000 0.635 236 A CB -0.823 18.219 19.000 0.071 0.000 0.810 236 A HN 1.013 nan 8.150 nan 0.000 0.445 237 A N -0.558 122.302 122.820 0.067 0.000 1.897 237 A HA -0.123 4.196 4.320 -0.001 0.000 0.215 237 A C 2.298 179.892 177.584 0.016 0.000 1.181 237 A CA 1.695 53.760 52.037 0.046 0.000 0.620 237 A CB -1.166 17.871 19.000 0.062 0.000 0.821 237 A HN 1.203 nan 8.150 nan 0.000 0.443 238 C N -2.889 116.415 119.300 0.006 0.000 2.780 238 C HA 0.536 4.996 4.460 -0.001 0.000 0.267 238 C C 1.875 176.860 174.990 -0.008 0.000 1.266 238 C CA 0.221 59.229 59.018 -0.018 0.000 1.709 238 C CB -0.658 27.053 27.740 -0.049 0.000 1.975 238 C HN 1.626 nan 8.230 nan 0.000 0.582 239 G N 0.454 109.257 108.800 0.004 0.000 2.179 239 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.257 239 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.257 239 G C -0.020 174.879 174.900 -0.002 0.000 1.010 239 G CA 0.362 45.465 45.100 0.004 0.000 0.736 239 G HN 0.775 nan 8.290 nan 0.000 0.513 240 C N -0.737 118.560 119.300 -0.004 0.000 2.505 240 C HA 0.914 5.374 4.460 -0.001 0.000 0.358 240 C C 1.273 176.259 174.990 -0.008 0.000 1.226 240 C CA -0.072 58.941 59.018 -0.008 0.000 1.900 240 C CB 1.337 29.067 27.740 -0.015 0.000 2.306 240 C HN 0.813 nan 8.230 nan 0.000 0.512 241 G N 0.079 108.871 108.800 -0.012 0.000 2.528 241 G HA2 0.683 4.643 3.960 -0.001 0.000 0.289 241 G HA3 0.683 4.643 3.960 -0.001 0.000 0.289 241 G C -1.071 173.817 174.900 -0.020 0.000 1.192 241 G CA -0.269 44.819 45.100 -0.021 0.000 0.921 241 G HN 0.681 nan 8.290 nan 0.000 0.512 242 I N 0.065 120.613 120.570 -0.037 0.000 2.533 242 I HA 0.275 4.444 4.170 -0.001 0.000 0.290 242 I C -0.751 175.340 176.117 -0.043 0.000 1.056 242 I CA -0.448 60.835 61.300 -0.029 0.000 1.057 242 I CB 2.540 40.530 38.000 -0.017 0.000 1.240 242 I HN 0.443 nan 8.210 nan 0.000 0.423 243 E N 6.925 127.108 120.200 -0.028 0.000 2.165 243 E HA 0.576 4.926 4.350 -0.001 0.000 0.266 243 E C -1.098 175.487 176.600 -0.025 0.000 0.889 243 E CA -0.578 55.805 56.400 -0.028 0.000 0.756 243 E CB 2.747 32.435 29.700 -0.020 0.000 1.131 243 E HN 0.408 nan 8.360 nan 0.000 0.411 244 I N 1.695 122.246 120.570 -0.031 0.000 2.412 244 I HA 0.183 4.352 4.170 -0.001 0.000 0.296 244 I C 0.143 176.243 176.117 -0.028 0.000 0.987 244 I CA -0.696 60.586 61.300 -0.030 0.000 1.180 244 I CB 1.937 39.914 38.000 -0.038 0.000 1.340 244 I HN 0.342 nan 8.210 nan 0.000 0.455 245 S N 4.600 120.285 115.700 -0.025 0.000 2.430 245 S HA 0.117 4.586 4.470 -0.001 0.000 0.289 245 S C 0.981 175.562 174.600 -0.032 0.000 1.143 245 S CA -0.442 57.742 58.200 -0.026 0.000 1.067 245 S CB 0.750 63.938 63.200 -0.019 0.000 0.964 245 S HN 0.762 nan 8.310 nan 0.000 0.485 246 E N 3.527 123.703 120.200 -0.040 0.000 2.085 246 E HA -0.158 4.192 4.350 -0.001 0.000 0.194 246 E C 1.815 178.390 176.600 -0.042 0.000 0.994 246 E CA 1.691 58.063 56.400 -0.046 0.000 0.801 246 E CB -0.148 29.519 29.700 -0.056 0.000 0.743 246 E HN 0.874 nan 8.360 nan 0.000 0.453 247 S N -0.107 115.569 115.700 -0.040 0.000 2.447 247 S HA 0.003 4.473 4.470 -0.001 0.000 0.233 247 S C 1.986 176.573 174.600 -0.022 0.000 1.006 247 S CA 0.714 58.894 58.200 -0.033 0.000 0.957 247 S CB 0.126 63.306 63.200 -0.034 0.000 0.773 247 S HN 0.349 nan 8.310 nan 0.000 0.507 248 A N 1.219 124.027 122.820 -0.019 0.000 2.123 248 A HA 0.409 4.729 4.320 -0.001 0.000 0.214 248 A C 0.948 178.526 177.584 -0.010 0.000 1.152 248 A CA -0.077 51.953 52.037 -0.011 0.000 0.728 248 A CB -0.533 18.462 19.000 -0.009 0.000 0.814 248 A HN 0.561 nan 8.150 nan 0.000 0.464 249 L N 2.207 123.419 121.223 -0.018 0.000 2.477 249 L HA 0.171 4.510 4.340 -0.001 0.000 0.272 249 L C -2.096 174.768 176.870 -0.010 0.000 1.157 249 L CA -1.384 53.444 54.840 -0.019 0.000 0.889 249 L CB 0.188 42.227 42.059 -0.034 0.000 1.158 249 L HN 0.157 nan 8.230 nan 0.000 0.473 250 P HA 0.183 nan 4.420 nan 0.000 0.280 250 P C -0.887 176.420 177.300 0.012 0.000 1.300 250 P CA -0.110 62.996 63.100 0.011 0.000 0.785 250 P CB 1.150 32.864 31.700 0.024 0.000 0.874 251 V N 4.592 124.513 119.914 0.011 0.000 2.569 251 V HA 0.257 4.376 4.120 -0.001 0.000 0.301 251 V C 0.531 176.639 176.094 0.024 0.000 1.044 251 V CA -0.885 61.426 62.300 0.017 0.000 0.874 251 V CB 1.993 33.816 31.823 0.001 0.000 1.002 251 V HN 0.387 nan 8.190 nan 0.000 0.424 252 K N 4.706 125.128 120.400 0.037 0.000 2.319 252 K HA 0.191 4.511 4.320 -0.001 0.000 0.265 252 K C -1.571 175.049 176.600 0.034 0.000 1.000 252 K CA -1.259 55.049 56.287 0.035 0.000 0.943 252 K CB 0.976 33.501 32.500 0.042 0.000 0.950 252 K HN 0.322 nan 8.250 nan 0.000 0.485 253 P HA -0.248 nan 4.420 nan 0.000 0.216 253 P C 0.801 178.119 177.300 0.031 0.000 1.154 253 P CA 1.531 64.646 63.100 0.024 0.000 0.865 253 P CB 0.146 31.857 31.700 0.019 0.000 0.789 254 A N -1.012 121.828 122.820 0.034 0.000 1.968 254 A HA -0.099 4.221 4.320 -0.001 0.000 0.217 254 A C 2.273 179.888 177.584 0.052 0.000 1.169 254 A CA 1.413 53.471 52.037 0.035 0.000 0.638 254 A CB -1.502 17.515 19.000 0.029 0.000 0.812 254 A HN 0.042 nan 8.150 nan 0.000 0.446 255 V N 0.132 120.088 119.914 0.070 0.000 2.358 255 V HA -0.240 3.879 4.120 -0.001 0.000 0.246 255 V C 2.536 178.701 176.094 0.118 0.000 1.047 255 V CA 2.030 64.403 62.300 0.121 0.000 1.035 255 V CB -0.849 31.059 31.823 0.142 0.000 0.658 255 V HN 0.525 nan 8.190 nan 0.000 0.452 256 R N 0.478 121.018 120.500 0.066 0.000 2.105 256 R HA -0.141 4.198 4.340 -0.001 0.000 0.239 256 R C 2.464 178.792 176.300 0.047 0.000 1.135 256 R CA 1.531 57.656 56.100 0.041 0.000 0.967 256 R CB -0.858 29.455 30.300 0.021 0.000 0.861 256 R HN 0.596 nan 8.270 nan 0.000 0.442 257 G N 0.454 109.283 108.800 0.048 0.000 2.418 257 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.217 257 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.217 257 G C 1.462 176.395 174.900 0.054 0.000 1.158 257 G CA 0.724 45.849 45.100 0.041 0.000 0.771 257 G HN 0.137 nan 8.290 nan 0.000 0.545 258 V N 0.568 120.531 119.914 0.081 0.000 2.307 258 V HA -0.198 3.921 4.120 -0.001 0.000 0.245 258 V C 3.065 179.251 176.094 0.154 0.000 1.045 258 V CA 1.719 64.081 62.300 0.104 0.000 1.024 258 V CB -0.729 31.158 31.823 0.106 0.000 0.651 258 V HN 0.500 nan 8.190 nan 0.000 0.449 259 C N 0.008 119.413 119.300 0.175 0.000 2.413 259 C HA -0.195 4.265 4.460 -0.001 0.000 0.276 259 C C 2.696 177.720 174.990 0.057 0.000 1.248 259 C CA 1.224 60.304 59.018 0.105 0.000 1.742 259 C CB -1.055 26.694 27.740 0.014 0.000 2.017 259 C HN 0.626 nan 8.230 nan 0.000 0.481 260 E N 0.168 120.394 120.200 0.044 0.000 2.077 260 E HA -0.203 4.147 4.350 -0.001 0.000 0.193 260 E C 1.983 178.601 176.600 0.029 0.000 0.989 260 E CA 0.950 57.365 56.400 0.026 0.000 0.800 260 E CB -0.217 29.495 29.700 0.020 0.000 0.746 260 E HN 0.491 nan 8.360 nan 0.000 0.452 261 L N 0.036 121.281 121.223 0.038 0.000 2.109 261 L HA -0.092 4.247 4.340 -0.001 0.000 0.207 261 L C 1.649 178.540 176.870 0.036 0.000 1.086 261 L CA 1.352 56.211 54.840 0.031 0.000 0.760 261 L CB 0.108 42.184 42.059 0.028 0.000 0.910 261 L HN 0.107 nan 8.230 nan 0.000 0.437 262 L N -0.763 120.494 121.223 0.056 0.000 2.513 262 L HA 0.400 4.740 4.340 -0.001 0.000 0.222 262 L C 1.755 178.659 176.870 0.057 0.000 1.096 262 L CA 0.913 55.791 54.840 0.062 0.000 0.857 262 L CB -0.761 41.355 42.059 0.095 0.000 1.026 262 L HN 0.380 nan 8.230 nan 0.000 0.469 263 G N -0.202 108.627 108.800 0.048 0.000 2.168 263 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.263 263 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.263 263 G C 0.475 175.387 174.900 0.019 0.000 0.977 263 G CA 0.580 45.695 45.100 0.024 0.000 0.659 263 G HN 0.289 nan 8.290 nan 0.000 0.533 264 L N 0.001 121.259 121.223 0.059 0.000 2.439 264 L HA 0.549 4.889 4.340 -0.001 0.000 0.259 264 L C 0.231 176.998 176.870 -0.173 0.000 1.129 264 L CA -0.881 53.984 54.840 0.041 0.000 0.803 264 L CB 0.695 42.910 42.059 0.259 0.000 1.161 264 L HN 0.032 nan 8.230 nan 0.000 0.462 265 D N 0.097 120.299 120.400 -0.331 0.000 2.280 265 D HA 0.309 4.948 4.640 -0.001 0.000 0.236 265 D C 0.563 176.303 176.300 -0.933 0.000 1.082 265 D CA -0.269 53.460 54.000 -0.451 0.000 0.834 265 D CB 2.110 42.765 40.800 -0.242 0.000 1.100 265 D HN 0.563 nan 8.370 nan 0.000 0.486 266 A N 4.186 126.500 122.820 -0.845 0.000 2.076 266 A HA -0.140 4.180 4.320 -0.001 0.000 0.220 266 A C 2.177 179.543 177.584 -0.364 0.000 1.160 266 A CA 0.981 52.578 52.037 -0.734 0.000 0.653 266 A CB -0.429 18.395 19.000 -0.293 0.000 0.801 266 A HN 0.737 nan 8.150 nan 0.000 0.455 267 L N -0.533 120.526 121.223 -0.273 0.000 2.275 267 L HA -0.125 4.215 4.340 -0.001 0.000 0.215 267 L C 1.744 178.550 176.870 -0.107 0.000 1.119 267 L CA 0.749 55.503 54.840 -0.143 0.000 0.790 267 L CB -0.342 41.654 42.059 -0.104 0.000 0.919 267 L HN 0.384 nan 8.230 nan 0.000 0.443 268 N N -1.058 117.551 118.700 -0.151 0.000 2.388 268 N HA 0.031 4.771 4.740 -0.001 0.000 0.176 268 N C 0.315 175.898 175.510 0.123 0.000 1.062 268 N CA 0.163 53.193 53.050 -0.033 0.000 0.895 268 N CB 0.248 38.719 38.487 -0.027 0.000 1.018 268 N HN 0.012 nan 8.380 nan 0.000 0.456 269 F N 2.086 122.027 119.950 -0.016 0.000 2.563 269 F HA 0.202 4.728 4.527 -0.001 0.000 0.363 269 F C 1.324 177.125 175.800 0.001 0.000 1.123 269 F CA -1.660 56.335 58.000 -0.007 0.000 1.307 269 F CB -0.335 38.663 39.000 -0.004 0.000 1.115 269 F HN -0.136 nan 8.300 nan 0.000 0.592 270 A N 4.435 127.377 122.820 0.203 0.000 2.498 270 A HA 0.269 4.588 4.320 -0.001 0.000 0.239 270 A C 0.248 177.915 177.584 0.139 0.000 1.068 270 A CA -0.420 51.692 52.037 0.123 0.000 0.766 270 A CB -0.103 18.963 19.000 0.110 0.000 1.003 270 A HN 0.757 nan 8.150 nan 0.000 0.497 271 N N 1.307 120.042 118.700 0.058 0.000 2.314 271 N HA 0.331 5.070 4.740 -0.001 0.000 0.304 271 N C -0.553 174.925 175.510 -0.054 0.000 1.073 271 N CA -0.523 52.552 53.050 0.042 0.000 0.822 271 N CB 1.918 40.425 38.487 0.032 0.000 1.280 271 N HN 0.654 nan 8.380 nan 0.000 0.489 272 E N 0.118 120.272 120.200 -0.077 0.000 2.630 272 E HA 0.222 4.571 4.350 -0.001 0.000 0.218 272 E C 0.251 176.830 176.600 -0.035 0.000 0.977 272 E CA -0.032 56.288 56.400 -0.133 0.000 1.038 272 E CB 0.964 30.465 29.700 -0.332 0.000 1.051 272 E HN 0.816 nan 8.360 nan 0.000 0.487 273 G N 1.114 109.914 108.800 0.000 0.000 5.414 273 G HA2 0.128 4.087 3.960 -0.001 0.000 0.202 273 G HA3 0.128 4.087 3.960 -0.001 0.000 0.202 273 G C -0.127 174.780 174.900 0.013 0.000 0.727 273 G CA -0.379 44.729 45.100 0.013 0.000 0.670 273 G HN -0.222 nan 8.290 nan 0.000 0.442 274 K N 0.639 121.039 120.400 0.000 0.000 2.426 274 K HA 0.626 4.945 4.320 -0.001 0.000 0.251 274 K C -0.877 175.710 176.600 -0.023 0.000 0.941 274 K CA -0.601 55.683 56.287 -0.004 0.000 0.808 274 K CB 2.855 35.358 32.500 0.005 0.000 1.265 274 K HN 0.112 nan 8.250 nan 0.000 0.432 275 L N 1.402 122.607 121.223 -0.032 0.000 2.334 275 L HA 0.545 4.885 4.340 -0.001 0.000 0.276 275 L C -0.287 176.554 176.870 -0.049 0.000 1.014 275 L CA -1.375 53.438 54.840 -0.046 0.000 0.815 275 L CB 1.923 43.945 42.059 -0.062 0.000 1.268 275 L HN 0.116 nan 8.230 nan 0.000 0.428 276 V N 4.045 123.926 119.914 -0.055 0.000 2.394 276 V HA 0.483 4.602 4.120 -0.001 0.000 0.282 276 V C -0.040 176.071 176.094 0.029 0.000 1.031 276 V CA -0.285 61.989 62.300 -0.043 0.000 0.881 276 V CB 1.697 33.434 31.823 -0.144 0.000 0.982 276 V HN 0.484 nan 8.190 nan 0.000 0.451 277 I N 3.814 124.400 120.570 0.027 0.000 2.466 277 I HA 0.740 4.909 4.170 -0.001 0.000 0.289 277 I C 0.061 176.182 176.117 0.007 0.000 1.026 277 I CA -0.699 60.585 61.300 -0.028 0.000 1.078 277 I CB 2.023 39.950 38.000 -0.122 0.000 1.249 277 I HN 0.631 nan 8.210 nan 0.000 0.429 278 A N 6.385 129.172 122.820 -0.054 0.000 2.304 278 A HA 0.859 5.178 4.320 -0.001 0.000 0.323 278 A C -0.473 177.023 177.584 -0.146 0.000 1.195 278 A CA -0.519 51.458 52.037 -0.101 0.000 0.826 278 A CB 1.216 20.076 19.000 -0.233 0.000 1.184 278 A HN 0.671 nan 8.150 nan 0.000 0.496 279 V N 0.167 120.022 119.914 -0.099 0.000 3.007 279 V HA 0.598 4.718 4.120 -0.001 0.000 0.311 279 V C -0.363 175.698 176.094 -0.056 0.000 1.120 279 V CA -1.034 61.215 62.300 -0.085 0.000 0.980 279 V CB 1.460 33.238 31.823 -0.076 0.000 1.033 279 V HN 0.905 nan 8.190 nan 0.000 0.429 280 E N 1.553 121.729 120.200 -0.039 0.000 2.442 280 E HA 0.090 4.439 4.350 -0.001 0.000 0.262 280 E C 0.940 177.526 176.600 -0.022 0.000 1.004 280 E CA 0.225 56.610 56.400 -0.025 0.000 0.928 280 E CB 1.003 30.696 29.700 -0.011 0.000 0.937 280 E HN 0.712 nan 8.360 nan 0.000 0.446 281 R N 2.927 123.416 120.500 -0.018 0.000 2.096 281 R HA -0.244 4.095 4.340 -0.001 0.000 0.240 281 R C 1.610 177.903 176.300 -0.011 0.000 1.139 281 R CA 2.333 58.424 56.100 -0.015 0.000 0.952 281 R CB -0.146 30.147 30.300 -0.011 0.000 0.854 281 R HN 0.575 nan 8.270 nan 0.000 0.436 282 N N -0.080 118.615 118.700 -0.008 0.000 2.550 282 N HA -0.069 4.670 4.740 -0.001 0.000 0.186 282 N C 0.911 176.418 175.510 -0.004 0.000 1.110 282 N CA 1.250 54.298 53.050 -0.004 0.000 0.912 282 N CB 0.020 38.506 38.487 -0.001 0.000 0.968 282 N HN 0.306 nan 8.380 nan 0.000 0.448 283 A N -0.666 122.148 122.820 -0.009 0.000 2.303 283 A HA 0.634 4.954 4.320 -0.001 0.000 0.217 283 A C 2.165 179.736 177.584 -0.021 0.000 1.205 283 A CA 0.400 52.431 52.037 -0.010 0.000 0.875 283 A CB -0.332 18.663 19.000 -0.009 0.000 0.910 283 A HN 0.360 nan 8.150 nan 0.000 0.501 284 A N 0.440 123.246 122.820 -0.023 0.000 1.883 284 A HA -0.176 4.143 4.320 -0.001 0.000 0.217 284 A C 1.905 179.470 177.584 -0.032 0.000 1.186 284 A CA 1.752 53.771 52.037 -0.030 0.000 0.624 284 A CB -0.370 18.616 19.000 -0.023 0.000 0.822 284 A HN 0.396 nan 8.150 nan 0.000 0.444 285 E N -0.631 119.559 120.200 -0.017 0.000 2.106 285 E HA -0.212 4.138 4.350 -0.001 0.000 0.192 285 E C 2.158 178.749 176.600 -0.015 0.000 0.984 285 E CA 1.315 57.709 56.400 -0.010 0.000 0.806 285 E CB -0.361 29.341 29.700 0.004 0.000 0.750 285 E HN 0.843 nan 8.360 nan 0.000 0.458 286 Q N 0.645 120.437 119.800 -0.013 0.000 2.079 286 Q HA -0.110 4.229 4.340 -0.001 0.000 0.200 286 Q C 2.228 178.211 176.000 -0.029 0.000 0.974 286 Q CA 1.230 57.027 55.803 -0.010 0.000 0.840 286 Q CB 0.205 28.943 28.738 -0.001 0.000 0.898 286 Q HN 0.071 nan 8.270 nan 0.000 0.430 287 V N 1.155 121.042 119.914 -0.045 0.000 2.343 287 V HA -0.283 3.837 4.120 -0.001 0.000 0.247 287 V C 2.378 178.400 176.094 -0.121 0.000 1.051 287 V CA 1.466 63.724 62.300 -0.070 0.000 1.036 287 V CB -0.511 31.265 31.823 -0.077 0.000 0.654 287 V HN 0.413 nan 8.190 nan 0.000 0.451 288 L N -0.096 121.037 121.223 -0.150 0.000 2.012 288 L HA -0.208 4.132 4.340 -0.001 0.000 0.210 288 L C 2.719 179.372 176.870 -0.361 0.000 1.073 288 L CA 1.752 56.407 54.840 -0.309 0.000 0.748 288 L CB -0.723 41.206 42.059 -0.217 0.000 0.891 288 L HN 0.393 nan 8.230 nan 0.000 0.431 289 A N -0.267 122.485 122.820 -0.115 0.000 1.902 289 A HA -0.179 4.140 4.320 -0.001 0.000 0.217 289 A C 2.500 180.085 177.584 0.003 0.000 1.181 289 A CA 1.696 53.733 52.037 0.001 0.000 0.623 289 A CB -0.671 18.348 19.000 0.032 0.000 0.818 289 A HN 0.439 nan 8.150 nan 0.000 0.443 290 A N -0.162 122.643 122.820 -0.025 0.000 1.877 290 A HA -0.073 4.246 4.320 -0.001 0.000 0.216 290 A C 2.189 179.777 177.584 0.008 0.000 1.186 290 A CA 1.582 53.620 52.037 0.002 0.000 0.620 290 A CB -0.653 18.343 19.000 -0.006 0.000 0.822 290 A HN 0.476 nan 8.150 nan 0.000 0.443 291 L N -1.552 119.633 121.223 -0.063 0.000 2.017 291 L HA -0.211 4.129 4.340 -0.001 0.000 0.208 291 L C 2.492 179.399 176.870 0.062 0.000 1.073 291 L CA 1.714 56.526 54.840 -0.048 0.000 0.745 291 L CB -0.823 41.151 42.059 -0.142 0.000 0.894 291 L HN 0.539 nan 8.230 nan 0.000 0.432 292 H N -0.997 118.099 119.070 0.044 0.000 2.489 292 H HA -0.121 4.435 4.556 -0.001 0.000 0.293 292 H C 2.412 177.771 175.328 0.053 0.000 1.066 292 H CA 0.943 57.017 56.048 0.044 0.000 1.305 292 H CB 0.126 29.904 29.762 0.028 0.000 1.386 292 H HN 0.408 nan 8.280 nan 0.000 0.551 293 S N -0.137 115.666 115.700 0.172 0.000 2.555 293 S HA -0.111 4.359 4.470 -0.001 0.000 0.230 293 S C 0.711 175.383 174.600 0.119 0.000 0.978 293 S CA 0.207 58.478 58.200 0.119 0.000 0.934 293 S CB 0.014 63.270 63.200 0.093 0.000 0.766 293 S HN 0.397 nan 8.310 nan 0.000 0.533 294 H N 1.308 120.412 119.070 0.057 0.000 2.492 294 H HA 0.366 4.922 4.556 -0.001 0.000 0.345 294 H C -2.381 172.975 175.328 0.048 0.000 1.136 294 H CA -1.848 54.226 56.048 0.043 0.000 1.202 294 H CB 2.262 32.045 29.762 0.035 0.000 1.524 294 H HN -0.069 nan 8.280 nan 0.000 0.506 295 P HA -0.106 nan 4.420 nan 0.000 0.218 295 P C 1.432 178.837 177.300 0.175 0.000 1.146 295 P CA 1.031 64.153 63.100 0.035 0.000 0.813 295 P CB 0.314 31.978 31.700 -0.060 0.000 0.778 296 L N -2.486 118.975 121.223 0.398 0.000 2.492 296 L HA 0.144 4.483 4.340 -0.001 0.000 0.223 296 L C 1.975 178.931 176.870 0.144 0.000 1.132 296 L CA 0.941 55.920 54.840 0.232 0.000 0.850 296 L CB -0.620 41.544 42.059 0.176 0.000 0.966 296 L HN 0.043 nan 8.230 nan 0.000 0.454 297 G N -0.166 108.738 108.800 0.174 0.000 3.453 297 G HA2 0.005 3.965 3.960 -0.001 0.000 0.263 297 G HA3 0.005 3.965 3.960 -0.001 0.000 0.263 297 G C 1.399 176.426 174.900 0.212 0.000 1.060 297 G CA -0.198 44.979 45.100 0.128 0.000 0.793 297 G HN 0.322 nan 8.290 nan 0.000 0.532 298 K N 0.298 120.809 120.400 0.186 0.000 2.160 298 K HA -0.107 4.213 4.320 -0.001 0.000 0.206 298 K C 0.506 177.196 176.600 0.151 0.000 1.047 298 K CA 1.512 57.896 56.287 0.161 0.000 0.930 298 K CB -0.004 32.537 32.500 0.068 0.000 0.720 298 K HN 0.035 nan 8.250 nan 0.000 0.450 299 D N 1.183 121.670 120.400 0.145 0.000 2.388 299 D HA 0.192 4.832 4.640 -0.001 0.000 0.221 299 D C -0.151 176.255 176.300 0.175 0.000 1.133 299 D CA 0.053 54.123 54.000 0.116 0.000 0.831 299 D CB 0.574 41.414 40.800 0.067 0.000 0.962 299 D HN 0.383 nan 8.370 nan 0.000 0.502 300 A N 0.868 123.840 122.820 0.255 0.000 2.531 300 A HA 0.479 4.799 4.320 -0.001 0.000 0.236 300 A C 0.345 178.022 177.584 0.156 0.000 1.062 300 A CA 0.230 52.335 52.037 0.114 0.000 0.760 300 A CB 0.373 19.319 19.000 -0.090 0.000 0.995 300 A HN 0.221 nan 8.150 nan 0.000 0.501 301 A N 1.620 124.472 122.820 0.054 0.000 2.574 301 A HA 0.590 4.910 4.320 -0.001 0.000 0.297 301 A C -0.992 176.598 177.584 0.010 0.000 1.062 301 A CA -0.656 51.411 52.037 0.051 0.000 0.686 301 A CB 0.650 19.683 19.000 0.054 0.000 1.285 301 A HN 0.823 nan 8.150 nan 0.000 0.403 302 L N 1.834 123.062 121.223 0.009 0.000 2.410 302 L HA 0.364 4.704 4.340 -0.001 0.000 0.273 302 L C 1.163 178.033 176.870 -0.001 0.000 1.152 302 L CA 0.768 55.607 54.840 -0.001 0.000 0.855 302 L CB 0.649 42.708 42.059 0.000 0.000 1.129 302 L HN 0.730 nan 8.230 nan 0.000 0.463 303 I N -0.750 119.817 120.570 -0.006 0.000 4.439 303 I HA 0.683 4.853 4.170 -0.001 0.000 0.331 303 I C 0.575 176.685 176.117 -0.011 0.000 1.345 303 I CA 0.128 61.422 61.300 -0.009 0.000 1.193 303 I CB 0.562 38.553 38.000 -0.015 0.000 1.221 303 I HN 0.539 nan 8.210 nan 0.000 0.429 304 G N 0.729 109.525 108.800 -0.007 0.000 2.341 304 G HA2 0.435 4.395 3.960 -0.001 0.000 0.299 304 G HA3 0.435 4.395 3.960 -0.001 0.000 0.299 304 G C -2.138 172.760 174.900 -0.003 0.000 1.274 304 G CA -0.413 44.683 45.100 -0.007 0.000 0.853 304 G HN 0.209 nan 8.290 nan 0.000 0.493 305 E N -1.121 119.078 120.200 -0.003 0.000 2.390 305 E HA 0.538 4.887 4.350 -0.001 0.000 0.277 305 E C -1.305 175.293 176.600 -0.003 0.000 0.939 305 E CA -0.680 55.717 56.400 -0.004 0.000 0.769 305 E CB 2.774 32.469 29.700 -0.008 0.000 1.251 305 E HN 0.372 nan 8.360 nan 0.000 0.450 306 V N 3.140 123.050 119.914 -0.007 0.000 2.498 306 V HA 0.369 4.489 4.120 -0.001 0.000 0.279 306 V C 0.255 176.341 176.094 -0.013 0.000 1.048 306 V CA -0.365 61.929 62.300 -0.010 0.000 0.967 306 V CB 0.876 32.686 31.823 -0.022 0.000 0.988 306 V HN 0.476 nan 8.190 nan 0.000 0.473 307 V N 1.585 121.491 119.914 -0.013 0.000 3.074 307 V HA 0.562 4.682 4.120 -0.001 0.000 0.314 307 V C 0.861 176.948 176.094 -0.012 0.000 1.117 307 V CA -0.538 61.755 62.300 -0.012 0.000 1.014 307 V CB 1.922 33.739 31.823 -0.011 0.000 1.057 307 V HN 0.764 nan 8.190 nan 0.000 0.438 308 E N 1.154 121.348 120.200 -0.010 0.000 2.051 308 E HA -0.156 4.193 4.350 -0.001 0.000 0.192 308 E C 1.346 177.941 176.600 -0.008 0.000 0.991 308 E CA 0.875 57.270 56.400 -0.009 0.000 0.799 308 E CB 0.117 29.813 29.700 -0.007 0.000 0.748 308 E HN 0.687 nan 8.360 nan 0.000 0.449 309 R N 1.822 122.317 120.500 -0.008 0.000 2.404 309 R HA 0.010 4.350 4.340 -0.001 0.000 0.315 309 R C -0.465 175.829 176.300 -0.009 0.000 1.032 309 R CA 0.009 56.105 56.100 -0.007 0.000 0.992 309 R CB 0.443 30.739 30.300 -0.006 0.000 0.959 309 R HN -0.085 nan 8.270 nan 0.000 0.428 310 K N 2.677 123.074 120.400 -0.006 0.000 2.336 310 K HA 0.247 4.567 4.320 -0.001 0.000 0.262 310 K C 0.119 176.713 176.600 -0.011 0.000 0.992 310 K CA 1.076 57.359 56.287 -0.007 0.000 0.927 310 K CB 0.633 33.133 32.500 -0.000 0.000 0.956 310 K HN 0.942 nan 8.250 nan 0.000 0.495 311 G N -0.726 108.063 108.800 -0.018 0.000 2.612 311 G HA2 -0.125 3.834 3.960 -0.001 0.000 0.686 311 G HA3 -0.125 3.834 3.960 -0.001 0.000 0.686 311 G C -1.401 173.454 174.900 -0.076 0.000 1.274 311 G CA -1.034 44.048 45.100 -0.030 0.000 0.849 311 G HN 0.407 nan 8.290 nan 0.000 0.595 312 V N 1.384 121.223 119.914 -0.125 0.000 2.417 312 V HA 0.781 4.900 4.120 -0.001 0.000 0.291 312 V C 0.546 176.581 176.094 -0.098 0.000 1.024 312 V CA -0.508 61.675 62.300 -0.195 0.000 0.861 312 V CB 1.525 33.028 31.823 -0.534 0.000 0.985 312 V HN 0.837 nan 8.190 nan 0.000 0.436 313 R N 3.470 123.928 120.500 -0.070 0.000 2.750 313 R HA 0.718 5.057 4.340 -0.001 0.000 0.281 313 R C -1.543 174.736 176.300 -0.036 0.000 0.972 313 R CA -0.930 55.148 56.100 -0.037 0.000 0.912 313 R CB 2.506 32.791 30.300 -0.025 0.000 1.187 313 R HN 0.542 nan 8.270 nan 0.000 0.464 314 L N 1.606 122.813 121.223 -0.026 0.000 2.313 314 L HA 0.608 4.947 4.340 -0.001 0.000 0.283 314 L C -0.817 176.036 176.870 -0.029 0.000 1.013 314 L CA -0.206 54.617 54.840 -0.030 0.000 0.816 314 L CB 1.756 43.797 42.059 -0.030 0.000 1.236 314 L HN 0.809 nan 8.230 nan 0.000 0.419 315 A N 4.066 126.868 122.820 -0.030 0.000 2.302 315 A HA 0.673 4.993 4.320 -0.001 0.000 0.295 315 A C 0.441 177.997 177.584 -0.047 0.000 1.235 315 A CA 0.245 52.264 52.037 -0.030 0.000 0.876 315 A CB 0.002 18.988 19.000 -0.023 0.000 1.133 315 A HN 0.917 nan 8.150 nan 0.000 0.533 316 G N 1.144 109.909 108.800 -0.060 0.000 2.882 316 G HA2 0.480 4.440 3.960 -0.001 0.000 0.164 316 G HA3 0.480 4.440 3.960 -0.001 0.000 0.164 316 G C -0.155 174.653 174.900 -0.152 0.000 1.429 316 G CA -0.645 44.397 45.100 -0.097 0.000 1.059 316 G HN 0.528 nan 8.290 nan 0.000 0.581 317 L N -0.125 120.934 121.223 -0.274 0.000 2.485 317 L HA 0.208 4.547 4.340 -0.001 0.000 0.275 317 L C 0.111 176.694 176.870 -0.479 0.000 1.207 317 L CA 0.278 54.777 54.840 -0.569 0.000 0.855 317 L CB -0.724 40.733 42.059 -1.004 0.000 1.114 317 L HN 0.598 nan 8.230 nan 0.000 0.485 318 Y N 1.154 121.451 120.300 -0.005 0.000 4.177 318 Y HA -0.169 4.381 4.550 -0.001 0.000 0.227 318 Y C 1.507 177.404 175.900 -0.005 0.000 1.154 318 Y CA 0.819 58.917 58.100 -0.004 0.000 1.887 318 Y CB -2.390 36.067 38.460 -0.004 0.000 1.594 318 Y HN 0.867 nan 8.280 nan 0.000 0.668 319 G N -1.639 107.198 108.800 0.061 0.000 2.168 319 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.257 319 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.257 319 G C 0.020 174.939 174.900 0.033 0.000 0.997 319 G CA 0.006 45.129 45.100 0.037 0.000 0.708 319 G HN 0.740 nan 8.290 nan 0.000 0.520 320 V N 0.783 120.717 119.914 0.033 0.000 2.439 320 V HA 0.265 4.384 4.120 -0.001 0.000 0.271 320 V C 0.777 176.873 176.094 0.004 0.000 1.040 320 V CA 0.291 62.609 62.300 0.030 0.000 1.002 320 V CB 1.057 32.907 31.823 0.045 0.000 1.000 320 V HN 0.347 nan 8.190 nan 0.000 0.477 321 K N 6.435 126.838 120.400 0.005 0.000 2.253 321 K HA 0.565 4.885 4.320 -0.001 0.000 0.277 321 K C -0.326 176.273 176.600 -0.003 0.000 1.053 321 K CA -0.436 55.849 56.287 -0.004 0.000 0.892 321 K CB 1.307 33.804 32.500 -0.004 0.000 1.102 321 K HN 0.577 nan 8.250 nan 0.000 0.469 322 R N 1.403 121.899 120.500 -0.007 0.000 2.637 322 R HA 0.257 4.597 4.340 -0.001 0.000 0.291 322 R C -0.419 175.879 176.300 -0.002 0.000 0.963 322 R CA -0.850 55.248 56.100 -0.003 0.000 0.901 322 R CB 1.700 31.997 30.300 -0.004 0.000 1.160 322 R HN 0.463 nan 8.270 nan 0.000 0.457 323 T N 2.988 117.545 114.554 0.005 0.000 2.891 323 T HA -0.057 4.293 4.350 -0.001 0.000 0.296 323 T C -0.090 174.626 174.700 0.026 0.000 1.025 323 T CA 0.273 62.382 62.100 0.015 0.000 1.149 323 T CB 0.094 68.976 68.868 0.024 0.000 1.007 323 T HN 0.171 nan 8.240 nan 0.000 0.528 324 L N 5.450 126.698 121.223 0.042 0.000 2.264 324 L HA 0.361 4.701 4.340 -0.001 0.000 0.287 324 L C -0.380 176.594 176.870 0.173 0.000 1.039 324 L CA -0.458 54.426 54.840 0.074 0.000 0.829 324 L CB 0.467 42.557 42.059 0.052 0.000 1.211 324 L HN 0.473 nan 8.230 nan 0.000 0.427 325 D N 4.703 125.160 120.400 0.095 0.000 2.304 325 D HA 0.261 4.901 4.640 -0.001 0.000 0.247 325 D C 0.101 176.381 176.300 -0.033 0.000 1.089 325 D CA -0.111 53.920 54.000 0.052 0.000 0.910 325 D CB 1.540 42.352 40.800 0.020 0.000 1.199 325 D HN 0.449 nan 8.370 nan 0.000 0.426 326 L N 2.816 123.916 121.223 -0.206 0.000 2.439 326 L HA 0.184 4.524 4.340 -0.001 0.000 0.269 326 L C -1.643 175.171 176.870 -0.093 0.000 1.179 326 L CA -1.385 53.313 54.840 -0.236 0.000 0.828 326 L CB 0.076 41.916 42.059 -0.366 0.000 1.106 326 L HN 0.177 nan 8.230 nan 0.000 0.467 327 P HA -0.008 nan 4.420 nan 0.000 0.271 327 P C -0.043 177.260 177.300 0.006 0.000 1.216 327 P CA -0.124 62.969 63.100 -0.012 0.000 0.776 327 P CB 0.821 32.514 31.700 -0.012 0.000 0.881 328 H N 1.866 120.911 119.070 -0.040 0.000 2.482 328 H HA 0.143 4.699 4.556 -0.001 0.000 0.286 328 H C 0.405 175.716 175.328 -0.028 0.000 1.017 328 H CA 0.321 56.347 56.048 -0.036 0.000 1.322 328 H CB 0.355 30.101 29.762 -0.028 0.000 1.426 328 H HN 0.501 nan 8.280 nan 0.000 0.546 329 A N 1.444 124.304 122.820 0.066 0.000 2.407 329 A HA 0.144 4.463 4.320 -0.001 0.000 0.248 329 A C -0.137 177.429 177.584 -0.031 0.000 1.082 329 A CA -0.286 51.769 52.037 0.029 0.000 0.785 329 A CB 0.217 19.247 19.000 0.049 0.000 1.020 329 A HN 0.407 nan 8.150 nan 0.000 0.489 330 E N 2.645 122.821 120.200 -0.040 0.000 2.290 330 E HA 0.347 4.697 4.350 -0.001 0.000 0.277 330 E C -1.671 174.917 176.600 -0.020 0.000 1.035 330 E CA -0.883 55.490 56.400 -0.044 0.000 0.873 330 E CB 0.268 29.938 29.700 -0.050 0.000 1.029 330 E HN 0.553 nan 8.360 nan 0.000 0.419 331 P HA -0.010 nan 4.420 nan 0.000 0.271 331 P C -0.384 176.905 177.300 -0.019 0.000 1.244 331 P CA -0.673 62.425 63.100 -0.002 0.000 0.793 331 P CB 0.563 32.265 31.700 0.004 0.000 0.984 332 L N 2.058 123.266 121.223 -0.026 0.000 2.578 332 L HA 0.084 4.424 4.340 -0.001 0.000 0.279 332 L C -2.092 174.753 176.870 -0.042 0.000 1.227 332 L CA -0.787 54.030 54.840 -0.038 0.000 0.900 332 L CB -1.013 41.010 42.059 -0.059 0.000 1.144 332 L HN 0.295 nan 8.230 nan 0.000 0.496 333 P HA 0.181 nan 4.420 nan 0.000 0.272 333 P C -0.827 176.451 177.300 -0.036 0.000 1.223 333 P CA -0.146 62.931 63.100 -0.037 0.000 0.784 333 P CB 0.395 32.079 31.700 -0.026 0.000 0.923 334 R N 1.043 121.520 120.500 -0.038 0.000 3.418 334 R HA -0.120 4.219 4.340 -0.001 0.000 0.274 334 R C 0.423 176.705 176.300 -0.030 0.000 1.108 334 R CA -0.082 56.005 56.100 -0.020 0.000 0.741 334 R CB -2.046 28.264 30.300 0.016 0.000 1.223 334 R HN 0.407 nan 8.270 nan 0.000 0.434 335 I N -1.135 119.410 120.570 -0.041 0.000 3.030 335 I HA -0.035 4.134 4.170 -0.001 0.000 0.270 335 I C 1.310 177.469 176.117 0.070 0.000 1.211 335 I CA 0.963 62.236 61.300 -0.046 0.000 1.479 335 I CB -0.427 37.541 38.000 -0.053 0.000 1.105 335 I HN 0.286 nan 8.210 nan 0.000 0.447 336 C N 0.000 119.323 119.300 0.038 0.000 2.653 336 C HA 0.000 4.460 4.460 -0.001 0.000 0.325 336 C CA 0.000 59.050 59.018 0.053 0.000 1.963 336 C CB 0.000 27.725 27.740 -0.025 0.000 2.134 336 C HN 0.000 nan 8.230 nan 0.000 0.568