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 2xvx_1_A DATA FIRST_RESID 8 DATA SEQUENCE QKTGILLVAF GTSVEEARPA LDKMGDRVRA AHPDIPVRWA YTAKMIRAKL DATA SEQUENCE RAEGIAAPSP AEALAGMAEE GFTHVAVQSL HTIPGEEFHG LLETAHAFQG DATA SEQUENCE LPKGLTRVSV GLPLIGTTAD AEAVAEALVA SLPADRKPGE PVVFMGHGTP DATA SEQUENCE HPADICYPGL QYYLWRLDPD LLVGTVEGSP SFDNVMAELD VRKAKRVWLM DATA SEQUENCE PLMAVAGDHA RNDMAGDEDD SWTSQLARRG IEAKPVLHGT AESDAVAAIW DATA SEQUENCE LRHLDDALAR LN 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 8 Q HA 0.000 nan 4.340 nan 0.000 0.214 8 Q C 0.000 176.014 176.000 0.023 0.000 1.003 8 Q CA 0.000 55.831 55.803 0.047 0.000 1.022 8 Q CB 0.000 28.738 28.738 -0.001 0.000 1.108 9 K N 2.561 123.008 120.400 0.078 0.000 2.656 9 K HA 0.468 4.777 4.320 -0.019 0.000 0.253 9 K C -1.293 175.426 176.600 0.199 0.000 1.002 9 K CA -0.184 56.125 56.287 0.037 0.000 0.880 9 K CB 1.360 33.785 32.500 -0.124 0.000 1.232 9 K HN 0.529 nan 8.250 nan 0.000 0.456 10 T N 1.714 116.376 114.554 0.180 0.000 2.845 10 T HA 0.568 4.907 4.350 -0.019 0.000 0.288 10 T C -0.000 174.894 174.700 0.324 0.000 0.980 10 T CA -0.417 61.815 62.100 0.220 0.000 1.071 10 T CB 1.484 70.400 68.868 0.081 0.000 0.941 10 T HN 0.680 nan 8.240 nan 0.000 0.487 11 G N 1.384 110.294 108.800 0.183 0.000 2.642 11 G HA2 0.733 4.681 3.960 -0.019 0.000 0.293 11 G HA3 0.733 4.681 3.960 -0.019 0.000 0.293 11 G C -1.390 173.379 174.900 -0.219 0.000 1.341 11 G CA -0.738 44.298 45.100 -0.107 0.000 0.916 11 G HN 0.703 nan 8.290 nan 0.000 0.474 12 I N 0.397 120.803 120.570 -0.273 0.000 2.433 12 I HA 0.374 4.533 4.170 -0.019 0.000 0.292 12 I C -1.058 174.836 176.117 -0.372 0.000 1.001 12 I CA -0.829 60.297 61.300 -0.289 0.000 1.119 12 I CB 2.223 40.064 38.000 -0.265 0.000 1.289 12 I HN 0.257 nan 8.210 nan 0.000 0.438 13 L N 7.918 128.921 121.223 -0.368 0.000 2.316 13 L HA 0.523 4.852 4.340 -0.019 0.000 0.280 13 L C -1.042 175.548 176.870 -0.466 0.000 1.006 13 L CA -0.192 54.399 54.840 -0.414 0.000 0.836 13 L CB 0.977 42.823 42.059 -0.355 0.000 1.221 13 L HN 0.425 nan 8.230 nan 0.000 0.418 14 L N 5.963 126.763 121.223 -0.703 0.000 2.290 14 L HA 0.546 4.875 4.340 -0.019 0.000 0.284 14 L C -0.648 175.814 176.870 -0.680 0.000 1.078 14 L CA -0.710 53.602 54.840 -0.880 0.000 0.815 14 L CB 1.434 42.493 42.059 -1.666 0.000 1.162 14 L HN 0.327 nan 8.230 nan 0.000 0.435 15 V N 3.052 122.713 119.914 -0.422 0.000 2.409 15 V HA 0.624 4.733 4.120 -0.019 0.000 0.290 15 V C 0.205 176.171 176.094 -0.214 0.000 1.017 15 V CA -0.449 61.702 62.300 -0.249 0.000 0.841 15 V CB 1.381 33.122 31.823 -0.137 0.000 1.003 15 V HN 0.897 nan 8.190 nan 0.000 0.426 16 A N 3.164 125.931 122.820 -0.088 0.000 2.282 16 A HA 0.778 5.087 4.320 -0.019 0.000 0.324 16 A C 0.452 178.070 177.584 0.057 0.000 1.119 16 A CA -0.470 51.523 52.037 -0.074 0.000 0.880 16 A CB 0.701 19.781 19.000 0.134 0.000 1.294 16 A HN 0.673 nan 8.150 nan 0.000 0.493 17 F N 1.073 120.998 119.950 -0.041 0.000 2.095 17 F HA 0.247 4.764 4.527 -0.018 0.000 0.298 17 F C 1.303 177.207 175.800 0.173 0.000 1.104 17 F CA 2.096 60.179 58.000 0.138 0.000 1.232 17 F CB -0.308 38.781 39.000 0.147 0.000 0.987 17 F HN 1.318 nan 8.300 nan 0.000 0.475 18 G N -0.422 108.543 108.800 0.274 0.000 2.650 18 G HA2 0.187 4.135 3.960 -0.019 0.000 0.686 18 G HA3 0.187 4.135 3.960 -0.019 0.000 0.686 18 G C -0.837 174.120 174.900 0.094 0.000 1.205 18 G CA -0.398 44.804 45.100 0.170 0.000 0.781 18 G HN 0.501 nan 8.290 nan 0.000 0.648 19 T N -1.285 113.260 114.554 -0.014 0.000 2.909 19 T HA 0.742 5.081 4.350 -0.019 0.000 0.299 19 T C 1.129 175.761 174.700 -0.114 0.000 1.073 19 T CA 0.749 62.839 62.100 -0.017 0.000 0.999 19 T CB 1.429 70.308 68.868 0.017 0.000 1.098 19 T HN 2.019 nan 8.240 nan 0.000 0.477 20 S N 1.826 117.470 115.700 -0.093 0.000 2.578 20 S HA 0.288 4.747 4.470 -0.019 0.000 0.231 20 S C 0.451 175.004 174.600 -0.080 0.000 0.994 20 S CA -0.129 58.002 58.200 -0.115 0.000 0.956 20 S CB -0.457 62.675 63.200 -0.114 0.000 0.870 20 S HN 0.888 nan 8.310 nan 0.000 0.494 21 V N -0.244 119.637 119.914 -0.055 0.000 2.407 21 V HA 0.524 4.633 4.120 -0.019 0.000 0.278 21 V C 0.787 176.855 176.094 -0.042 0.000 1.037 21 V CA -0.630 61.645 62.300 -0.040 0.000 0.900 21 V CB 1.165 32.975 31.823 -0.022 0.000 0.983 21 V HN 0.239 nan 8.190 nan 0.000 0.459 22 E N 2.062 122.237 120.200 -0.042 0.000 2.152 22 E HA -0.129 4.210 4.350 -0.019 0.000 0.192 22 E C 1.694 178.276 176.600 -0.031 0.000 0.983 22 E CA 1.375 57.748 56.400 -0.045 0.000 0.818 22 E CB 0.199 29.873 29.700 -0.042 0.000 0.758 22 E HN 0.893 nan 8.360 nan 0.000 0.467 23 E N 0.438 120.627 120.200 -0.018 0.000 2.204 23 E HA -0.163 4.176 4.350 -0.019 0.000 0.195 23 E C 1.901 178.502 176.600 0.002 0.000 0.990 23 E CA 0.851 57.248 56.400 -0.005 0.000 0.821 23 E CB 0.008 29.709 29.700 0.001 0.000 0.750 23 E HN 0.220 nan 8.360 nan 0.000 0.477 24 A N 1.111 123.928 122.820 -0.004 0.000 1.943 24 A HA -0.043 4.266 4.320 -0.019 0.000 0.213 24 A C 1.971 179.548 177.584 -0.012 0.000 1.181 24 A CA 0.352 52.393 52.037 0.007 0.000 0.653 24 A CB -0.097 18.911 19.000 0.014 0.000 0.833 24 A HN 0.036 nan 8.150 nan 0.000 0.451 25 R N 0.026 120.500 120.500 -0.042 0.000 2.117 25 R HA -0.128 4.200 4.340 -0.019 0.000 0.243 25 R C -0.850 175.399 176.300 -0.085 0.000 1.143 25 R CA 1.744 57.794 56.100 -0.082 0.000 0.968 25 R CB -1.649 28.584 30.300 -0.112 0.000 0.863 25 R HN 0.381 nan 8.270 nan 0.000 0.444 26 P HA -0.131 nan 4.420 nan 0.000 0.219 26 P C 0.818 178.099 177.300 -0.032 0.000 1.146 26 P CA 1.569 64.641 63.100 -0.046 0.000 0.808 26 P CB 0.009 31.695 31.700 -0.024 0.000 0.779 27 A N -0.887 121.923 122.820 -0.018 0.000 2.019 27 A HA -0.135 4.174 4.320 -0.019 0.000 0.219 27 A C 2.128 179.710 177.584 -0.003 0.000 1.164 27 A CA 1.172 53.211 52.037 0.003 0.000 0.644 27 A CB -1.410 17.607 19.000 0.029 0.000 0.805 27 A HN 0.149 nan 8.150 nan 0.000 0.449 28 L N -0.777 120.412 121.223 -0.056 0.000 2.044 28 L HA -0.134 4.195 4.340 -0.019 0.000 0.205 28 L C 2.040 178.870 176.870 -0.066 0.000 1.075 28 L CA 1.266 56.045 54.840 -0.101 0.000 0.747 28 L CB -0.706 41.146 42.059 -0.344 0.000 0.903 28 L HN 0.333 nan 8.230 nan 0.000 0.435 29 D N 0.416 120.744 120.400 -0.119 0.000 2.158 29 D HA -0.254 4.375 4.640 -0.019 0.000 0.197 29 D C 2.052 178.382 176.300 0.050 0.000 0.995 29 D CA 1.414 55.392 54.000 -0.036 0.000 0.846 29 D CB 0.007 40.772 40.800 -0.058 0.000 0.941 29 D HN 0.258 nan 8.370 nan 0.000 0.456 30 K N -0.127 120.294 120.400 0.035 0.000 2.032 30 K HA -0.169 4.140 4.320 -0.019 0.000 0.209 30 K C 2.129 178.779 176.600 0.083 0.000 1.048 30 K CA 0.996 57.312 56.287 0.048 0.000 0.927 30 K CB -0.069 32.449 32.500 0.031 0.000 0.712 30 K HN -0.081 nan 8.250 nan 0.000 0.441 31 M N 0.212 119.880 119.600 0.113 0.000 2.117 31 M HA -0.063 4.406 4.480 -0.019 0.000 0.262 31 M C 1.890 178.294 176.300 0.173 0.000 1.065 31 M CA 1.914 57.294 55.300 0.134 0.000 1.114 31 M CB -0.726 31.964 32.600 0.150 0.000 1.361 31 M HN 0.306 nan 8.290 nan 0.000 0.408 32 G N -0.554 108.436 108.800 0.317 0.000 2.440 32 G HA2 -0.244 3.705 3.960 -0.019 0.000 0.218 32 G HA3 -0.244 3.705 3.960 -0.019 0.000 0.218 32 G C 1.214 176.206 174.900 0.154 0.000 1.154 32 G CA 1.258 46.543 45.100 0.309 0.000 0.767 32 G HN 0.440 nan 8.290 nan 0.000 0.552 33 D N 0.597 121.068 120.400 0.118 0.000 2.104 33 D HA -0.075 4.554 4.640 -0.019 0.000 0.194 33 D C 2.662 178.996 176.300 0.057 0.000 0.994 33 D CA 0.665 54.709 54.000 0.073 0.000 0.830 33 D CB -0.299 40.532 40.800 0.053 0.000 0.959 33 D HN 0.278 nan 8.370 nan 0.000 0.452 34 R N 0.433 120.968 120.500 0.059 0.000 2.091 34 R HA -0.087 4.242 4.340 -0.019 0.000 0.238 34 R C 2.417 178.744 176.300 0.044 0.000 1.136 34 R CA 0.787 56.914 56.100 0.044 0.000 0.959 34 R CB -0.472 29.861 30.300 0.054 0.000 0.856 34 R HN 0.119 nan 8.270 nan 0.000 0.437 35 V N 0.884 120.834 119.914 0.060 0.000 2.307 35 V HA -0.216 3.893 4.120 -0.019 0.000 0.245 35 V C 2.308 178.461 176.094 0.099 0.000 1.045 35 V CA 1.637 63.989 62.300 0.087 0.000 1.024 35 V CB -0.472 31.363 31.823 0.019 0.000 0.651 35 V HN 0.289 nan 8.190 nan 0.000 0.449 36 R N 0.297 120.837 120.500 0.066 0.000 2.091 36 R HA -0.167 4.162 4.340 -0.019 0.000 0.238 36 R C 2.436 178.756 176.300 0.032 0.000 1.136 36 R CA 1.601 57.736 56.100 0.058 0.000 0.959 36 R CB -0.664 29.670 30.300 0.056 0.000 0.856 36 R HN 0.537 nan 8.270 nan 0.000 0.437 37 A N 1.043 123.871 122.820 0.014 0.000 1.902 37 A HA -0.108 4.201 4.320 -0.019 0.000 0.217 37 A C 2.303 179.846 177.584 -0.068 0.000 1.181 37 A CA 1.743 53.771 52.037 -0.016 0.000 0.623 37 A CB -0.567 18.427 19.000 -0.011 0.000 0.818 37 A HN 0.416 nan 8.150 nan 0.000 0.443 38 A N -2.039 120.710 122.820 -0.119 0.000 2.067 38 A HA 0.041 4.350 4.320 -0.019 0.000 0.217 38 A C 0.994 178.227 177.584 -0.586 0.000 1.156 38 A CA 0.784 52.618 52.037 -0.339 0.000 0.683 38 A CB -0.232 18.528 19.000 -0.401 0.000 0.808 38 A HN 0.589 nan 8.150 nan 0.000 0.455 39 H N -1.134 117.935 119.070 -0.002 0.000 2.439 39 H HA 0.180 4.725 4.556 -0.019 0.000 0.228 39 H C -2.209 173.120 175.328 0.002 0.000 1.423 39 H CA -1.269 54.778 56.048 -0.002 0.000 1.386 39 H CB 0.501 30.257 29.762 -0.010 0.000 1.641 39 H HN 0.313 nan 8.280 nan 0.000 0.508 40 P HA -0.083 nan 4.420 nan 0.000 0.225 40 P C 0.592 177.924 177.300 0.053 0.000 1.148 40 P CA 0.993 64.120 63.100 0.043 0.000 0.779 40 P CB 0.550 32.260 31.700 0.017 0.000 0.780 41 D N -0.767 119.671 120.400 0.063 0.000 2.363 41 D HA 0.184 4.813 4.640 -0.019 0.000 0.214 41 D C 0.640 176.979 176.300 0.065 0.000 1.093 41 D CA 0.112 54.144 54.000 0.054 0.000 0.837 41 D CB 0.401 41.226 40.800 0.042 0.000 0.948 41 D HN 0.275 nan 8.370 nan 0.000 0.507 42 I N 1.926 122.544 120.570 0.080 0.000 2.362 42 I HA 0.244 4.403 4.170 -0.019 0.000 0.289 42 I C -2.261 173.899 176.117 0.073 0.000 0.994 42 I CA -2.184 59.161 61.300 0.075 0.000 1.158 42 I CB 1.866 39.889 38.000 0.039 0.000 1.315 42 I HN -0.396 nan 8.210 nan 0.000 0.451 43 P HA 0.085 nan 4.420 nan 0.000 0.266 43 P C -0.889 176.408 177.300 -0.006 0.000 1.195 43 P CA -0.076 63.096 63.100 0.121 0.000 0.768 43 P CB 0.654 32.548 31.700 0.324 0.000 0.838 44 V N 4.961 124.853 119.914 -0.036 0.000 2.487 44 V HA 0.474 4.583 4.120 -0.019 0.000 0.298 44 V C 0.208 176.213 176.094 -0.147 0.000 1.028 44 V CA -0.575 61.638 62.300 -0.146 0.000 0.860 44 V CB 1.703 33.454 31.823 -0.119 0.000 0.991 44 V HN 0.485 nan 8.190 nan 0.000 0.427 45 R N 2.199 122.535 120.500 -0.273 0.000 2.892 45 R HA 0.566 4.895 4.340 -0.019 0.000 0.265 45 R C -1.635 174.462 176.300 -0.337 0.000 1.025 45 R CA -0.686 55.297 56.100 -0.196 0.000 0.982 45 R CB 2.266 32.427 30.300 -0.231 0.000 1.185 45 R HN 0.654 nan 8.270 nan 0.000 0.484 46 W N -0.451 120.724 121.300 -0.208 0.000 2.761 46 W HA 0.705 5.353 4.660 -0.019 0.000 0.340 46 W C -0.337 175.922 176.519 -0.433 0.000 1.072 46 W CA -0.281 56.863 57.345 -0.335 0.000 1.215 46 W CB 2.173 31.448 29.460 -0.307 0.000 1.420 46 W HN 0.707 nan 8.180 nan 0.000 0.519 47 A N 1.608 124.214 122.820 -0.356 0.000 2.564 47 A HA 0.904 5.212 4.320 -0.019 0.000 0.288 47 A C -2.379 174.763 177.584 -0.736 0.000 1.164 47 A CA -0.713 51.072 52.037 -0.419 0.000 0.712 47 A CB 1.294 20.167 19.000 -0.211 0.000 1.303 47 A HN 0.534 nan 8.150 nan 0.000 0.418 48 Y N -0.529 119.782 120.300 0.019 0.000 2.421 48 Y HA 0.411 4.950 4.550 -0.019 0.000 0.339 48 Y C 1.400 177.264 175.900 -0.059 0.000 0.996 48 Y CA -0.013 58.076 58.100 -0.019 0.000 1.046 48 Y CB 2.448 40.869 38.460 -0.065 0.000 1.226 48 Y HN 0.750 nan 8.280 nan 0.000 0.445 49 T N -1.601 112.994 114.554 0.070 0.000 3.054 49 T HA 0.285 4.624 4.350 -0.019 0.000 0.259 49 T C 0.857 175.466 174.700 -0.151 0.000 1.092 49 T CA 0.397 62.513 62.100 0.026 0.000 1.121 49 T CB -0.013 68.977 68.868 0.204 0.000 0.912 49 T HN 0.612 nan 8.240 nan 0.000 0.489 50 A N 1.562 124.119 122.820 -0.439 0.000 2.347 50 A HA 0.467 4.776 4.320 -0.019 0.000 0.287 50 A C 1.385 178.810 177.584 -0.265 0.000 1.199 50 A CA -0.574 51.123 52.037 -0.566 0.000 0.851 50 A CB 0.414 18.669 19.000 -1.241 0.000 1.118 50 A HN 0.411 nan 8.150 nan 0.000 0.525 51 K N 2.310 122.620 120.400 -0.150 0.000 2.103 51 K HA -0.169 4.140 4.320 -0.019 0.000 0.207 51 K C 1.566 178.109 176.600 -0.095 0.000 1.048 51 K CA 2.035 58.270 56.287 -0.087 0.000 0.930 51 K CB -0.173 32.299 32.500 -0.046 0.000 0.716 51 K HN 0.768 nan 8.250 nan 0.000 0.444 52 M N 0.303 119.839 119.600 -0.107 0.000 2.254 52 M HA -0.098 4.371 4.480 -0.019 0.000 0.265 52 M C 1.606 177.837 176.300 -0.114 0.000 1.066 52 M CA 0.917 56.165 55.300 -0.087 0.000 1.123 52 M CB 0.083 32.648 32.600 -0.058 0.000 1.388 52 M HN 0.128 nan 8.290 nan 0.000 0.425 53 I N -0.293 120.174 120.570 -0.173 0.000 2.353 53 I HA -0.204 3.955 4.170 -0.019 0.000 0.248 53 I C 2.198 178.195 176.117 -0.199 0.000 1.119 53 I CA 1.444 62.629 61.300 -0.191 0.000 1.417 53 I CB -1.232 36.618 38.000 -0.250 0.000 1.078 53 I HN 0.306 nan 8.210 nan 0.000 0.421 54 R N 0.911 121.309 120.500 -0.171 0.000 2.081 54 R HA -0.115 4.214 4.340 -0.019 0.000 0.235 54 R C 2.374 178.609 176.300 -0.109 0.000 1.131 54 R CA 1.530 57.547 56.100 -0.138 0.000 0.960 54 R CB -0.463 29.802 30.300 -0.059 0.000 0.856 54 R HN 0.343 nan 8.270 nan 0.000 0.436 55 A N 1.822 124.589 122.820 -0.088 0.000 1.883 55 A HA -0.221 4.088 4.320 -0.019 0.000 0.217 55 A C 1.960 179.499 177.584 -0.075 0.000 1.186 55 A CA 1.580 53.576 52.037 -0.068 0.000 0.624 55 A CB -0.306 18.663 19.000 -0.052 0.000 0.822 55 A HN 0.231 nan 8.150 nan 0.000 0.444 56 K N -0.496 119.850 120.400 -0.091 0.000 2.097 56 K HA 0.001 4.310 4.320 -0.019 0.000 0.205 56 K C 1.852 178.389 176.600 -0.105 0.000 1.050 56 K CA 1.292 57.526 56.287 -0.088 0.000 0.938 56 K CB -0.345 32.102 32.500 -0.089 0.000 0.718 56 K HN 0.467 nan 8.250 nan 0.000 0.442 57 L N 0.516 121.652 121.223 -0.145 0.000 2.056 57 L HA -0.128 4.201 4.340 -0.019 0.000 0.207 57 L C 2.491 179.292 176.870 -0.117 0.000 1.078 57 L CA 1.148 55.888 54.840 -0.166 0.000 0.749 57 L CB -0.332 41.565 42.059 -0.270 0.000 0.901 57 L HN 0.115 nan 8.230 nan 0.000 0.433 58 R N 0.065 120.507 120.500 -0.097 0.000 2.096 58 R HA -0.153 4.176 4.340 -0.019 0.000 0.235 58 R C 2.428 178.696 176.300 -0.053 0.000 1.127 58 R CA 1.320 57.382 56.100 -0.063 0.000 0.968 58 R CB -0.556 29.715 30.300 -0.047 0.000 0.861 58 R HN 0.361 nan 8.270 nan 0.000 0.440 59 A N 1.589 124.375 122.820 -0.055 0.000 1.940 59 A HA -0.195 4.114 4.320 -0.019 0.000 0.219 59 A C 1.602 179.158 177.584 -0.046 0.000 1.176 59 A CA 1.424 53.434 52.037 -0.045 0.000 0.631 59 A CB -0.305 18.669 19.000 -0.044 0.000 0.814 59 A HN 0.356 nan 8.150 nan 0.000 0.446 60 E N -1.197 118.969 120.200 -0.057 0.000 2.512 60 E HA 0.255 4.594 4.350 -0.019 0.000 0.195 60 E C 0.972 177.542 176.600 -0.050 0.000 1.083 60 E CA 0.218 56.585 56.400 -0.054 0.000 0.873 60 E CB -0.302 29.358 29.700 -0.067 0.000 0.897 60 E HN 0.774 nan 8.360 nan 0.000 0.514 61 G N 1.695 110.468 108.800 -0.046 0.000 2.147 61 G HA2 -0.285 3.664 3.960 -0.019 0.000 0.244 61 G HA3 -0.285 3.664 3.960 -0.019 0.000 0.244 61 G C 0.102 174.977 174.900 -0.041 0.000 1.005 61 G CA -0.052 45.026 45.100 -0.038 0.000 0.713 61 G HN 0.252 nan 8.290 nan 0.000 0.515 62 I N 1.033 121.569 120.570 -0.057 0.000 2.404 62 I HA 0.608 4.767 4.170 -0.019 0.000 0.293 62 I C 0.899 176.982 176.117 -0.056 0.000 0.992 62 I CA -0.753 60.508 61.300 -0.065 0.000 1.149 62 I CB 1.859 39.797 38.000 -0.103 0.000 1.315 62 I HN 0.265 nan 8.210 nan 0.000 0.446 63 A N 5.235 128.040 122.820 -0.025 0.000 2.520 63 A HA 0.590 4.899 4.320 -0.019 0.000 0.245 63 A C 0.317 177.916 177.584 0.025 0.000 1.072 63 A CA 0.020 52.061 52.037 0.006 0.000 0.761 63 A CB 0.070 19.088 19.000 0.030 0.000 1.004 63 A HN 0.902 nan 8.150 nan 0.000 0.499 64 A N 4.788 127.633 122.820 0.041 0.000 3.156 64 A HA 0.611 4.920 4.320 -0.019 0.000 0.311 64 A C -2.875 174.824 177.584 0.191 0.000 1.129 64 A CA -1.112 50.984 52.037 0.099 0.000 0.809 64 A CB 0.421 19.303 19.000 -0.196 0.000 1.257 64 A HN 0.597 nan 8.150 nan 0.000 0.491 65 P HA 0.231 nan 4.420 nan 0.000 0.271 65 P C 0.610 177.972 177.300 0.104 0.000 1.218 65 P CA 0.326 63.489 63.100 0.105 0.000 0.780 65 P CB 1.116 32.846 31.700 0.051 0.000 0.901 66 S N 2.741 118.471 115.700 0.051 0.000 2.596 66 S HA 0.160 4.619 4.470 -0.019 0.000 0.260 66 S C -1.637 172.944 174.600 -0.031 0.000 1.336 66 S CA -0.756 57.458 58.200 0.024 0.000 0.993 66 S CB -0.514 62.698 63.200 0.020 0.000 0.923 66 S HN 0.250 nan 8.310 nan 0.000 0.567 67 P HA -0.061 nan 4.420 nan 0.000 0.216 67 P C 1.599 178.793 177.300 -0.176 0.000 1.150 67 P CA 1.980 65.006 63.100 -0.125 0.000 0.837 67 P CB -0.277 31.364 31.700 -0.098 0.000 0.786 68 A N -0.177 122.607 122.820 -0.060 0.000 1.902 68 A HA -0.232 4.077 4.320 -0.019 0.000 0.217 68 A C 2.148 179.716 177.584 -0.026 0.000 1.181 68 A CA 1.656 53.712 52.037 0.031 0.000 0.623 68 A CB -1.173 17.963 19.000 0.227 0.000 0.818 68 A HN 0.174 nan 8.150 nan 0.000 0.443 69 E N -0.281 119.914 120.200 -0.009 0.000 2.077 69 E HA -0.108 4.231 4.350 -0.019 0.000 0.193 69 E C 2.353 178.910 176.600 -0.070 0.000 0.989 69 E CA 0.931 57.329 56.400 -0.004 0.000 0.800 69 E CB -0.289 29.419 29.700 0.014 0.000 0.746 69 E HN 0.614 nan 8.360 nan 0.000 0.452 70 A N 1.145 123.891 122.820 -0.123 0.000 1.877 70 A HA -0.169 4.140 4.320 -0.019 0.000 0.216 70 A C 2.189 179.616 177.584 -0.261 0.000 1.186 70 A CA 1.151 53.090 52.037 -0.164 0.000 0.620 70 A CB -0.639 18.255 19.000 -0.178 0.000 0.822 70 A HN 0.131 nan 8.150 nan 0.000 0.443 71 L N -0.935 120.014 121.223 -0.457 0.000 2.109 71 L HA -0.134 4.195 4.340 -0.019 0.000 0.207 71 L C 3.092 179.677 176.870 -0.474 0.000 1.086 71 L CA 0.863 55.309 54.840 -0.658 0.000 0.760 71 L CB -0.520 40.754 42.059 -1.309 0.000 0.910 71 L HN 0.437 nan 8.230 nan 0.000 0.437 72 A N 0.387 123.012 122.820 -0.325 0.000 1.908 72 A HA -0.159 4.150 4.320 -0.019 0.000 0.218 72 A C 2.382 179.997 177.584 0.051 0.000 1.181 72 A CA 1.873 53.973 52.037 0.105 0.000 0.627 72 A CB -1.224 17.912 19.000 0.226 0.000 0.818 72 A HN 0.447 nan 8.150 nan 0.000 0.445 73 G N -0.970 107.828 108.800 -0.004 0.000 2.408 73 G HA2 -0.157 3.792 3.960 -0.019 0.000 0.217 73 G HA3 -0.157 3.792 3.960 -0.019 0.000 0.217 73 G C 1.634 176.569 174.900 0.058 0.000 1.150 73 G CA 1.046 46.162 45.100 0.026 0.000 0.776 73 G HN 0.464 nan 8.290 nan 0.000 0.542 74 M N 0.781 120.385 119.600 0.007 0.000 2.175 74 M HA 0.039 4.508 4.480 -0.019 0.000 0.264 74 M C 3.030 179.479 176.300 0.248 0.000 1.063 74 M CA 1.234 56.603 55.300 0.116 0.000 1.119 74 M CB -0.170 32.309 32.600 -0.200 0.000 1.377 74 M HN 0.312 nan 8.290 nan 0.000 0.415 75 A N -0.041 122.852 122.820 0.122 0.000 1.933 75 A HA -0.198 4.111 4.320 -0.019 0.000 0.218 75 A C 1.943 179.599 177.584 0.119 0.000 1.175 75 A CA 1.990 54.110 52.037 0.138 0.000 0.628 75 A CB -0.586 18.504 19.000 0.151 0.000 0.814 75 A HN 0.406 nan 8.150 nan 0.000 0.444 76 E N 0.362 120.626 120.200 0.106 0.000 2.150 76 E HA -0.126 4.213 4.350 -0.019 0.000 0.193 76 E C 1.721 178.360 176.600 0.066 0.000 0.985 76 E CA 1.310 57.756 56.400 0.077 0.000 0.814 76 E CB -0.260 29.480 29.700 0.067 0.000 0.752 76 E HN 0.716 nan 8.360 nan 0.000 0.466 77 E N -1.165 119.096 120.200 0.102 0.000 2.472 77 E HA -0.004 4.335 4.350 -0.019 0.000 0.200 77 E C 0.867 177.422 176.600 -0.076 0.000 1.046 77 E CA 0.450 56.877 56.400 0.046 0.000 0.871 77 E CB -0.019 29.772 29.700 0.151 0.000 0.806 77 E HN 0.424 nan 8.360 nan 0.000 0.533 78 G N 0.866 109.658 108.800 -0.014 0.000 2.157 78 G HA2 -0.279 3.670 3.960 -0.019 0.000 0.248 78 G HA3 -0.279 3.670 3.960 -0.019 0.000 0.248 78 G C 0.031 174.866 174.900 -0.108 0.000 0.979 78 G CA -0.302 44.758 45.100 -0.066 0.000 0.650 78 G HN 0.171 nan 8.290 nan 0.000 0.529 79 F N 1.079 121.034 119.950 0.008 0.000 2.553 79 F HA 0.386 4.902 4.527 -0.018 0.000 0.356 79 F C 2.025 177.837 175.800 0.020 0.000 1.142 79 F CA 1.409 59.417 58.000 0.013 0.000 1.322 79 F CB 1.068 40.062 39.000 -0.010 0.000 1.126 79 F HN 0.155 nan 8.300 nan 0.000 0.599 80 T N -2.475 112.224 114.554 0.241 0.000 2.964 80 T HA 0.212 4.551 4.350 -0.019 0.000 0.249 80 T C -0.129 174.565 174.700 -0.009 0.000 1.000 80 T CA 0.084 62.263 62.100 0.131 0.000 0.992 80 T CB -0.122 68.874 68.868 0.214 0.000 1.087 80 T HN 0.480 nan 8.240 nan 0.000 0.489 81 H N 0.248 119.383 119.070 0.108 0.000 2.823 81 H HA 0.743 5.288 4.556 -0.019 0.000 0.332 81 H C -1.442 173.906 175.328 0.033 0.000 0.980 81 H CA -0.576 55.508 56.048 0.059 0.000 1.286 81 H CB 2.013 31.801 29.762 0.044 0.000 1.541 81 H HN 0.081 nan 8.280 nan 0.000 0.521 82 V N 2.063 122.007 119.914 0.049 0.000 2.531 82 V HA 0.667 4.776 4.120 -0.019 0.000 0.301 82 V C -0.240 175.815 176.094 -0.066 0.000 1.034 82 V CA -0.904 61.360 62.300 -0.060 0.000 0.865 82 V CB 1.851 33.577 31.823 -0.162 0.000 0.995 82 V HN 0.930 nan 8.190 nan 0.000 0.424 83 A N 4.789 127.550 122.820 -0.098 0.000 2.252 83 A HA 0.720 5.029 4.320 -0.019 0.000 0.309 83 A C -0.450 177.044 177.584 -0.150 0.000 1.285 83 A CA -0.386 51.592 52.037 -0.097 0.000 0.900 83 A CB 0.693 19.632 19.000 -0.102 0.000 1.157 83 A HN 0.688 nan 8.150 nan 0.000 0.536 84 V N 3.566 123.402 119.914 -0.131 0.000 2.385 84 V HA 0.283 4.392 4.120 -0.019 0.000 0.269 84 V C 0.129 176.160 176.094 -0.105 0.000 1.043 84 V CA -0.258 61.946 62.300 -0.160 0.000 0.906 84 V CB 1.004 32.730 31.823 -0.162 0.000 0.995 84 V HN 0.936 nan 8.190 nan 0.000 0.467 85 Q N 3.907 123.620 119.800 -0.146 0.000 2.347 85 Q HA 0.359 4.688 4.340 -0.019 0.000 0.262 85 Q C -0.102 175.851 176.000 -0.078 0.000 0.980 85 Q CA 0.097 55.856 55.803 -0.074 0.000 0.867 85 Q CB 1.635 30.309 28.738 -0.107 0.000 1.242 85 Q HN 0.779 nan 8.270 nan 0.000 0.453 86 S N 4.610 120.366 115.700 0.093 0.000 2.488 86 S HA 0.190 4.649 4.470 -0.019 0.000 0.278 86 S C 0.267 174.843 174.600 -0.040 0.000 1.259 86 S CA -0.316 57.978 58.200 0.157 0.000 1.061 86 S CB 0.043 63.563 63.200 0.533 0.000 0.910 86 S HN 0.761 nan 8.310 nan 0.000 0.491 87 L N 5.291 126.296 121.223 -0.362 0.000 2.783 87 L HA 0.274 4.603 4.340 -0.019 0.000 0.236 87 L C 0.218 176.921 176.870 -0.279 0.000 1.225 87 L CA -0.340 54.061 54.840 -0.732 0.000 1.026 87 L CB -0.676 40.901 42.059 -0.803 0.000 1.314 87 L HN 0.692 nan 8.230 nan 0.000 0.489 88 H N -1.317 117.907 119.070 0.256 0.000 2.546 88 H HA 0.151 4.696 4.556 -0.019 0.000 0.365 88 H C 1.244 176.835 175.328 0.438 0.000 1.220 88 H CA 0.040 56.283 56.048 0.326 0.000 1.386 88 H CB 1.011 30.936 29.762 0.272 0.000 1.510 88 H HN -0.096 nan 8.280 nan 0.000 0.591 89 T N 0.949 115.771 114.554 0.447 0.000 2.939 89 T HA 0.098 4.437 4.350 -0.019 0.000 0.254 89 T C 0.767 175.510 174.700 0.070 0.000 1.041 89 T CA 0.889 63.146 62.100 0.262 0.000 1.142 89 T CB 0.036 69.051 68.868 0.245 0.000 0.874 89 T HN 0.538 nan 8.240 nan 0.000 0.452 90 I N -1.309 119.294 120.570 0.055 0.000 2.892 90 I HA 0.534 4.692 4.170 -0.019 0.000 0.306 90 I C -2.850 173.209 176.117 -0.097 0.000 1.078 90 I CA -3.186 58.060 61.300 -0.089 0.000 1.032 90 I CB 2.344 40.241 38.000 -0.172 0.000 1.229 90 I HN -0.324 nan 8.210 nan 0.000 0.435 91 P HA 0.208 nan 4.420 nan 0.000 0.220 91 P C 0.226 177.617 177.300 0.152 0.000 1.806 91 P CA 0.170 63.172 63.100 -0.164 0.000 0.976 91 P CB 0.014 31.574 31.700 -0.234 0.000 1.952 92 G N 1.019 109.837 108.800 0.029 0.000 2.630 92 G HA2 0.051 4.000 3.960 -0.019 0.000 0.223 92 G HA3 0.051 4.000 3.960 -0.019 0.000 0.223 92 G C 0.912 175.586 174.900 -0.378 0.000 1.434 92 G CA -0.101 44.834 45.100 -0.273 0.000 1.057 92 G HN 0.130 nan 8.290 nan 0.000 0.570 93 E N -0.366 119.632 120.200 -0.337 0.000 2.077 93 E HA -0.102 4.236 4.350 -0.019 0.000 0.193 93 E C 2.372 178.948 176.600 -0.040 0.000 0.989 93 E CA 1.488 57.813 56.400 -0.124 0.000 0.800 93 E CB -0.007 29.718 29.700 0.041 0.000 0.746 93 E HN 0.430 nan 8.360 nan 0.000 0.452 94 E N -0.234 119.930 120.200 -0.061 0.000 2.051 94 E HA -0.186 4.153 4.350 -0.019 0.000 0.192 94 E C 2.037 178.496 176.600 -0.236 0.000 0.991 94 E CA 0.927 57.246 56.400 -0.134 0.000 0.799 94 E CB -0.601 28.966 29.700 -0.222 0.000 0.748 94 E HN 0.346 nan 8.360 nan 0.000 0.449 95 F N 1.609 121.321 119.950 -0.395 0.000 2.102 95 F HA -0.202 4.315 4.527 -0.018 0.000 0.298 95 F C 2.233 177.926 175.800 -0.178 0.000 1.105 95 F CA 1.807 59.641 58.000 -0.278 0.000 1.239 95 F CB -0.407 38.479 39.000 -0.190 0.000 0.991 95 F HN 0.067 nan 8.300 nan 0.000 0.474 96 H N -0.646 118.278 119.070 -0.243 0.000 2.389 96 H HA 0.024 4.569 4.556 -0.019 0.000 0.299 96 H C 2.519 177.703 175.328 -0.240 0.000 1.081 96 H CA 1.480 57.373 56.048 -0.257 0.000 1.345 96 H CB -0.878 28.852 29.762 -0.053 0.000 1.393 96 H HN 0.395 nan 8.280 nan 0.000 0.520 97 G N 0.304 109.065 108.800 -0.066 0.000 2.418 97 G HA2 -0.238 3.711 3.960 -0.019 0.000 0.217 97 G HA3 -0.238 3.711 3.960 -0.019 0.000 0.217 97 G C 1.672 176.495 174.900 -0.128 0.000 1.158 97 G CA 0.842 45.905 45.100 -0.062 0.000 0.771 97 G HN 0.315 nan 8.290 nan 0.000 0.545 98 L N 0.000 121.100 121.223 -0.205 0.000 2.046 98 L HA 0.052 4.381 4.340 -0.019 0.000 0.208 98 L C 2.531 179.195 176.870 -0.344 0.000 1.077 98 L CA 1.417 56.118 54.840 -0.230 0.000 0.747 98 L CB -0.548 41.397 42.059 -0.190 0.000 0.896 98 L HN 0.171 nan 8.230 nan 0.000 0.432 99 L N -0.160 120.737 121.223 -0.544 0.000 2.046 99 L HA -0.223 4.106 4.340 -0.019 0.000 0.208 99 L C 2.548 179.181 176.870 -0.395 0.000 1.077 99 L CA 2.079 56.559 54.840 -0.600 0.000 0.747 99 L CB -0.821 40.830 42.059 -0.681 0.000 0.896 99 L HN 0.534 nan 8.230 nan 0.000 0.432 100 E N -1.666 118.414 120.200 -0.201 0.000 2.077 100 E HA -0.203 4.136 4.350 -0.019 0.000 0.193 100 E C 1.851 178.435 176.600 -0.027 0.000 0.989 100 E CA 1.658 58.022 56.400 -0.061 0.000 0.800 100 E CB 0.020 29.710 29.700 -0.016 0.000 0.746 100 E HN 0.524 nan 8.360 nan 0.000 0.452 101 T N 0.653 115.184 114.554 -0.039 0.000 2.674 101 T HA -0.139 4.199 4.350 -0.019 0.000 0.265 101 T C 1.895 176.668 174.700 0.121 0.000 1.039 101 T CA 1.349 63.485 62.100 0.060 0.000 1.150 101 T CB -0.431 68.462 68.868 0.040 0.000 0.864 101 T HN 0.341 nan 8.240 nan 0.000 0.427 102 A N 1.403 124.190 122.820 -0.055 0.000 1.884 102 A HA -0.253 4.056 4.320 -0.019 0.000 0.219 102 A C 1.945 179.560 177.584 0.051 0.000 1.197 102 A CA 2.167 54.155 52.037 -0.082 0.000 0.637 102 A CB -1.154 17.678 19.000 -0.280 0.000 0.827 102 A HN 0.751 nan 8.150 nan 0.000 0.450 103 H N -1.149 117.936 119.070 0.025 0.000 2.495 103 H HA 0.160 4.705 4.556 -0.019 0.000 0.287 103 H C 2.386 177.732 175.328 0.030 0.000 1.033 103 H CA 0.387 56.446 56.048 0.018 0.000 1.307 103 H CB 0.026 29.780 29.762 -0.013 0.000 1.401 103 H HN 0.582 nan 8.280 nan 0.000 0.555 104 A N 0.670 123.576 122.820 0.144 0.000 1.972 104 A HA -0.160 4.149 4.320 -0.019 0.000 0.219 104 A C 1.678 179.234 177.584 -0.045 0.000 1.169 104 A CA 1.204 53.256 52.037 0.024 0.000 0.635 104 A CB -0.647 18.336 19.000 -0.029 0.000 0.810 104 A HN 0.304 nan 8.150 nan 0.000 0.446 105 F N -0.181 119.769 119.950 -0.001 0.000 2.367 105 F HA 0.048 4.564 4.527 -0.019 0.000 0.298 105 F C 1.468 177.263 175.800 -0.009 0.000 1.094 105 F CA 0.916 58.910 58.000 -0.010 0.000 1.409 105 F CB -0.095 38.890 39.000 -0.024 0.000 1.064 105 F HN 0.291 nan 8.300 nan 0.000 0.528 106 Q N 0.215 120.118 119.800 0.171 0.000 2.289 106 Q HA 0.309 4.638 4.340 -0.019 0.000 0.273 106 Q C 1.061 177.079 176.000 0.029 0.000 1.029 106 Q CA 0.822 56.677 55.803 0.088 0.000 0.896 106 Q CB 0.409 29.202 28.738 0.091 0.000 1.182 106 Q HN 0.532 nan 8.270 nan 0.000 0.385 107 G N 3.449 112.254 108.800 0.007 0.000 2.176 107 G HA2 -0.261 3.688 3.960 -0.019 0.000 0.253 107 G HA3 -0.261 3.688 3.960 -0.019 0.000 0.253 107 G C 0.040 174.932 174.900 -0.014 0.000 0.979 107 G CA 0.071 45.164 45.100 -0.011 0.000 0.641 107 G HN 0.587 nan 8.290 nan 0.000 0.530 108 L N 1.408 122.624 121.223 -0.011 0.000 2.490 108 L HA 0.263 4.592 4.340 -0.019 0.000 0.274 108 L C -1.501 175.362 176.870 -0.012 0.000 1.201 108 L CA -1.567 53.255 54.840 -0.030 0.000 0.869 108 L CB 0.328 42.351 42.059 -0.060 0.000 1.123 108 L HN -0.069 nan 8.230 nan 0.000 0.484 109 P HA -0.029 nan 4.420 nan 0.000 0.261 109 P C -0.266 177.035 177.300 0.002 0.000 1.183 109 P CA 0.144 63.239 63.100 -0.009 0.000 0.761 109 P CB 0.323 32.015 31.700 -0.013 0.000 0.785 110 K N 0.131 120.536 120.400 0.007 0.000 3.472 110 K HA -0.139 4.170 4.320 -0.019 0.000 0.315 110 K C 0.813 177.431 176.600 0.030 0.000 1.320 110 K CA 1.466 57.763 56.287 0.016 0.000 0.962 110 K CB -2.358 30.150 32.500 0.014 0.000 1.251 110 K HN 0.704 nan 8.250 nan 0.000 0.443 111 G N 0.171 108.992 108.800 0.035 0.000 3.099 111 G HA2 0.620 4.569 3.960 -0.019 0.000 0.151 111 G HA3 0.620 4.569 3.960 -0.019 0.000 0.151 111 G C -0.148 174.787 174.900 0.058 0.000 1.265 111 G CA -0.957 44.184 45.100 0.067 0.000 0.981 111 G HN 0.034 nan 8.290 nan 0.000 0.601 112 L N 0.868 122.141 121.223 0.083 0.000 2.490 112 L HA 0.131 4.460 4.340 -0.019 0.000 0.274 112 L C 1.774 178.625 176.870 -0.033 0.000 1.201 112 L CA -0.229 54.633 54.840 0.037 0.000 0.869 112 L CB 0.947 43.044 42.059 0.063 0.000 1.123 112 L HN 0.507 nan 8.230 nan 0.000 0.484 113 T N 0.862 115.330 114.554 -0.143 0.000 2.851 113 T HA -0.030 4.309 4.350 -0.019 0.000 0.262 113 T C 0.652 175.223 174.700 -0.215 0.000 1.043 113 T CA 0.931 62.905 62.100 -0.209 0.000 1.140 113 T CB -0.049 68.613 68.868 -0.343 0.000 0.872 113 T HN 0.371 nan 8.240 nan 0.000 0.446 114 R N 0.644 120.964 120.500 -0.300 0.000 2.522 114 R HA 0.529 4.858 4.340 -0.019 0.000 0.283 114 R C -2.321 173.946 176.300 -0.055 0.000 1.074 114 R CA -0.409 55.602 56.100 -0.149 0.000 0.925 114 R CB 1.515 31.733 30.300 -0.137 0.000 1.205 114 R HN -0.048 nan 8.270 nan 0.000 0.436 115 V N 4.217 124.150 119.914 0.032 0.000 2.380 115 V HA 0.459 4.567 4.120 -0.019 0.000 0.286 115 V C -0.312 175.843 176.094 0.102 0.000 1.015 115 V CA -0.629 61.698 62.300 0.044 0.000 0.834 115 V CB 1.359 33.209 31.823 0.045 0.000 1.009 115 V HN 0.936 nan 8.190 nan 0.000 0.428 116 S N 4.361 120.096 115.700 0.058 0.000 2.687 116 S HA 0.840 5.299 4.470 -0.019 0.000 0.283 116 S C -0.599 174.009 174.600 0.013 0.000 1.170 116 S CA -0.714 57.535 58.200 0.082 0.000 1.008 116 S CB 2.130 65.368 63.200 0.062 0.000 1.026 116 S HN 0.422 nan 8.310 nan 0.000 0.541 117 V N 1.235 121.166 119.914 0.029 0.000 2.525 117 V HA 0.632 4.741 4.120 -0.019 0.000 0.299 117 V C 0.756 176.906 176.094 0.093 0.000 1.034 117 V CA -0.552 61.747 62.300 -0.001 0.000 0.863 117 V CB 1.387 33.134 31.823 -0.126 0.000 0.999 117 V HN 1.196 nan 8.190 nan 0.000 0.423 118 G N 4.115 112.978 108.800 0.104 0.000 2.442 118 G HA2 0.503 4.452 3.960 -0.019 0.000 0.249 118 G HA3 0.503 4.452 3.960 -0.019 0.000 0.249 118 G C -0.218 174.797 174.900 0.192 0.000 1.263 118 G CA -0.468 44.713 45.100 0.134 0.000 0.846 118 G HN 0.637 nan 8.290 nan 0.000 0.555 119 L N 3.501 124.735 121.223 0.018 0.000 2.467 119 L HA 0.184 4.513 4.340 -0.019 0.000 0.270 119 L C -1.271 175.601 176.870 0.003 0.000 1.205 119 L CA -1.365 53.359 54.840 -0.194 0.000 0.828 119 L CB 0.937 42.669 42.059 -0.545 0.000 1.101 119 L HN 0.394 nan 8.230 nan 0.000 0.479 120 P HA -0.002 nan 4.420 nan 0.000 0.286 120 P C 0.629 177.999 177.300 0.117 0.000 1.293 120 P CA -0.523 62.631 63.100 0.090 0.000 0.770 120 P CB 0.847 32.459 31.700 -0.148 0.000 1.206 121 L N 0.405 121.642 121.223 0.023 0.000 1.970 121 L HA -0.063 4.265 4.340 -0.019 0.000 0.212 121 L C 1.419 178.178 176.870 -0.185 0.000 1.071 121 L CA 1.826 56.428 54.840 -0.396 0.000 0.751 121 L CB -0.906 40.787 42.059 -0.610 0.000 0.889 121 L HN 0.241 nan 8.230 nan 0.000 0.432 122 I N 0.364 120.836 120.570 -0.163 0.000 2.213 122 I HA 0.122 4.281 4.170 -0.019 0.000 0.295 122 I C 1.291 177.318 176.117 -0.151 0.000 1.172 122 I CA 0.008 61.213 61.300 -0.158 0.000 1.443 122 I CB -0.228 37.666 38.000 -0.175 0.000 1.491 122 I HN 0.252 nan 8.210 nan 0.000 0.652 123 G N 3.897 112.617 108.800 -0.132 0.000 2.558 123 G HA2 0.029 3.978 3.960 -0.019 0.000 0.218 123 G HA3 0.029 3.978 3.960 -0.019 0.000 0.218 123 G C 0.681 175.495 174.900 -0.144 0.000 1.567 123 G CA 0.394 45.374 45.100 -0.200 0.000 0.950 123 G HN 0.468 nan 8.290 nan 0.000 0.517 124 T N -1.521 112.956 114.554 -0.129 0.000 2.788 124 T HA 0.339 4.678 4.350 -0.019 0.000 0.280 124 T C 1.774 176.415 174.700 -0.098 0.000 0.984 124 T CA 0.835 62.880 62.100 -0.092 0.000 0.972 124 T CB 0.919 69.739 68.868 -0.080 0.000 1.039 124 T HN 0.415 nan 8.240 nan 0.000 0.530 125 T N -1.437 113.078 114.554 -0.066 0.000 2.881 125 T HA -0.051 4.288 4.350 -0.019 0.000 0.270 125 T C 2.280 176.834 174.700 -0.245 0.000 1.068 125 T CA 0.852 62.895 62.100 -0.095 0.000 1.131 125 T CB -0.929 67.980 68.868 0.067 0.000 0.871 125 T HN 0.800 nan 8.240 nan 0.000 0.479 126 A N 2.337 125.069 122.820 -0.147 0.000 1.902 126 A HA -0.128 4.181 4.320 -0.019 0.000 0.217 126 A C 2.228 179.704 177.584 -0.180 0.000 1.181 126 A CA 1.650 53.596 52.037 -0.152 0.000 0.623 126 A CB -0.723 18.230 19.000 -0.078 0.000 0.818 126 A HN 0.456 nan 8.150 nan 0.000 0.443 127 D N 0.190 120.504 120.400 -0.144 0.000 2.097 127 D HA -0.090 4.539 4.640 -0.019 0.000 0.195 127 D C 2.294 178.455 176.300 -0.232 0.000 0.989 127 D CA 1.560 55.480 54.000 -0.133 0.000 0.827 127 D CB -0.482 40.288 40.800 -0.049 0.000 0.966 127 D HN 0.415 nan 8.370 nan 0.000 0.456 128 A N 1.058 123.701 122.820 -0.295 0.000 1.908 128 A HA -0.250 4.059 4.320 -0.019 0.000 0.218 128 A C 2.129 179.407 177.584 -0.510 0.000 1.181 128 A CA 1.938 53.759 52.037 -0.359 0.000 0.627 128 A CB -0.655 18.149 19.000 -0.328 0.000 0.818 128 A HN 0.274 nan 8.150 nan 0.000 0.445 129 E N -0.407 119.346 120.200 -0.744 0.000 2.077 129 E HA -0.115 4.223 4.350 -0.019 0.000 0.193 129 E C 2.148 178.595 176.600 -0.255 0.000 0.989 129 E CA 0.972 57.051 56.400 -0.535 0.000 0.800 129 E CB -0.235 29.191 29.700 -0.457 0.000 0.746 129 E HN 0.564 nan 8.360 nan 0.000 0.452 130 A N 0.330 123.013 122.820 -0.228 0.000 1.930 130 A HA -0.109 4.200 4.320 -0.019 0.000 0.217 130 A C 2.361 179.833 177.584 -0.187 0.000 1.175 130 A CA 1.153 53.086 52.037 -0.172 0.000 0.627 130 A CB -0.498 18.408 19.000 -0.156 0.000 0.815 130 A HN 0.213 nan 8.150 nan 0.000 0.443 131 V N -0.073 119.706 119.914 -0.225 0.000 2.295 131 V HA -0.265 3.844 4.120 -0.019 0.000 0.246 131 V C 3.073 179.037 176.094 -0.216 0.000 1.049 131 V CA 1.939 64.094 62.300 -0.242 0.000 1.024 131 V CB -1.233 30.433 31.823 -0.263 0.000 0.648 131 V HN 0.615 nan 8.190 nan 0.000 0.447 132 A N -0.290 122.421 122.820 -0.182 0.000 1.883 132 A HA -0.288 4.021 4.320 -0.019 0.000 0.217 132 A C 2.155 179.673 177.584 -0.111 0.000 1.186 132 A CA 2.142 54.093 52.037 -0.143 0.000 0.624 132 A CB -0.546 18.432 19.000 -0.035 0.000 0.822 132 A HN 0.641 nan 8.150 nan 0.000 0.444 133 E N -0.397 119.748 120.200 -0.092 0.000 2.077 133 E HA -0.111 4.228 4.350 -0.019 0.000 0.193 133 E C 2.295 178.854 176.600 -0.068 0.000 0.989 133 E CA 1.005 57.367 56.400 -0.064 0.000 0.800 133 E CB -0.290 29.375 29.700 -0.059 0.000 0.746 133 E HN 0.635 nan 8.360 nan 0.000 0.452 134 A N 1.006 123.765 122.820 -0.100 0.000 1.930 134 A HA -0.122 4.187 4.320 -0.019 0.000 0.217 134 A C 2.173 179.715 177.584 -0.070 0.000 1.175 134 A CA 0.880 52.863 52.037 -0.090 0.000 0.627 134 A CB -0.532 18.390 19.000 -0.129 0.000 0.815 134 A HN 0.118 nan 8.150 nan 0.000 0.443 135 L N -0.553 120.597 121.223 -0.121 0.000 2.046 135 L HA -0.167 4.161 4.340 -0.019 0.000 0.208 135 L C 2.527 179.426 176.870 0.049 0.000 1.077 135 L CA 1.092 55.867 54.840 -0.107 0.000 0.747 135 L CB -0.589 41.178 42.059 -0.486 0.000 0.896 135 L HN 0.241 nan 8.230 nan 0.000 0.432 136 V N 0.144 120.072 119.914 0.022 0.000 2.343 136 V HA -0.300 3.809 4.120 -0.019 0.000 0.247 136 V C 2.713 178.832 176.094 0.043 0.000 1.051 136 V CA 1.851 64.192 62.300 0.069 0.000 1.036 136 V CB -0.863 30.984 31.823 0.040 0.000 0.654 136 V HN 0.499 nan 8.190 nan 0.000 0.451 137 A N 0.274 123.103 122.820 0.015 0.000 2.070 137 A HA -0.161 4.148 4.320 -0.019 0.000 0.220 137 A C 2.414 180.010 177.584 0.021 0.000 1.159 137 A CA 1.886 53.927 52.037 0.007 0.000 0.656 137 A CB -0.511 18.484 19.000 -0.009 0.000 0.800 137 A HN 0.683 nan 8.150 nan 0.000 0.453 138 S N -0.724 115.005 115.700 0.049 0.000 2.558 138 S HA 0.255 4.714 4.470 -0.019 0.000 0.217 138 S C 0.585 175.248 174.600 0.105 0.000 0.975 138 S CA -0.434 57.816 58.200 0.083 0.000 0.912 138 S CB -0.641 62.632 63.200 0.123 0.000 0.776 138 S HN 0.379 nan 8.310 nan 0.000 0.526 139 L N 2.314 123.576 121.223 0.066 0.000 2.506 139 L HA 0.257 4.586 4.340 -0.019 0.000 0.281 139 L C -2.118 174.698 176.870 -0.088 0.000 1.228 139 L CA -1.631 53.200 54.840 -0.015 0.000 0.850 139 L CB -0.354 41.664 42.059 -0.068 0.000 1.110 139 L HN 0.130 nan 8.230 nan 0.000 0.496 140 P HA 0.029 nan 4.420 nan 0.000 0.268 140 P C 0.096 177.241 177.300 -0.257 0.000 1.205 140 P CA -0.153 62.828 63.100 -0.198 0.000 0.771 140 P CB 0.866 32.371 31.700 -0.324 0.000 0.858 141 A N 2.570 125.314 122.820 -0.126 0.000 2.019 141 A HA -0.177 4.132 4.320 -0.019 0.000 0.219 141 A C 1.532 179.045 177.584 -0.118 0.000 1.164 141 A CA 1.588 53.566 52.037 -0.098 0.000 0.644 141 A CB -0.857 18.122 19.000 -0.036 0.000 0.805 141 A HN 0.462 nan 8.150 nan 0.000 0.449 142 D N -0.777 119.545 120.400 -0.131 0.000 2.347 142 D HA -0.031 4.598 4.640 -0.019 0.000 0.215 142 D C 1.084 177.322 176.300 -0.102 0.000 0.976 142 D CA 0.229 54.210 54.000 -0.032 0.000 0.884 142 D CB -0.175 40.730 40.800 0.173 0.000 0.915 142 D HN 0.262 nan 8.370 nan 0.000 0.526 143 R N 2.092 122.244 120.500 -0.579 0.000 2.449 143 R HA 0.038 4.367 4.340 -0.019 0.000 0.296 143 R C -0.191 175.988 176.300 -0.203 0.000 1.047 143 R CA 0.244 55.925 56.100 -0.697 0.000 1.018 143 R CB 0.323 29.846 30.300 -1.295 0.000 0.962 143 R HN -0.051 nan 8.270 nan 0.000 0.428 144 K N 5.466 125.871 120.400 0.007 0.000 2.098 144 K HA 0.331 4.639 4.320 -0.019 0.000 0.261 144 K C -2.257 174.352 176.600 0.016 0.000 0.987 144 K CA -1.816 54.487 56.287 0.027 0.000 0.916 144 K CB 0.685 33.235 32.500 0.083 0.000 1.039 144 K HN 0.435 nan 8.250 nan 0.000 0.455 145 P HA -0.106 nan 4.420 nan 0.000 0.264 145 P C 0.561 177.882 177.300 0.034 0.000 1.183 145 P CA 1.106 64.215 63.100 0.015 0.000 0.763 145 P CB 0.414 32.121 31.700 0.012 0.000 0.807 146 G N 1.924 110.747 108.800 0.039 0.000 2.253 146 G HA2 -0.257 3.691 3.960 -0.019 0.000 0.251 146 G HA3 -0.257 3.691 3.960 -0.019 0.000 0.251 146 G C 0.009 174.953 174.900 0.073 0.000 0.998 146 G CA -0.281 44.847 45.100 0.048 0.000 0.621 146 G HN 0.573 nan 8.290 nan 0.000 0.524 147 E N 2.118 122.379 120.200 0.102 0.000 2.257 147 E HA 0.366 4.705 4.350 -0.019 0.000 0.278 147 E C -2.266 174.441 176.600 0.178 0.000 1.049 147 E CA -1.669 54.834 56.400 0.172 0.000 0.876 147 E CB 0.953 30.839 29.700 0.311 0.000 1.035 147 E HN 0.223 nan 8.360 nan 0.000 0.419 148 P HA 0.009 nan 4.420 nan 0.000 0.272 148 P C -0.916 176.483 177.300 0.164 0.000 1.223 148 P CA -0.139 63.042 63.100 0.135 0.000 0.784 148 P CB 0.682 32.442 31.700 0.101 0.000 0.923 149 V N 2.793 122.753 119.914 0.077 0.000 2.531 149 V HA 0.281 4.390 4.120 -0.019 0.000 0.301 149 V C -0.163 175.836 176.094 -0.158 0.000 1.034 149 V CA -0.648 61.618 62.300 -0.056 0.000 0.865 149 V CB 2.179 33.854 31.823 -0.248 0.000 0.995 149 V HN 0.184 nan 8.190 nan 0.000 0.424 150 V N 5.208 125.048 119.914 -0.124 0.000 2.370 150 V HA 0.494 4.603 4.120 -0.019 0.000 0.283 150 V C -0.562 175.473 176.094 -0.098 0.000 1.023 150 V CA -0.447 61.851 62.300 -0.004 0.000 0.857 150 V CB 1.280 33.203 31.823 0.168 0.000 0.985 150 V HN 0.653 nan 8.190 nan 0.000 0.443 151 F N 4.587 124.648 119.950 0.184 0.000 2.411 151 F HA 0.510 5.025 4.527 -0.020 0.000 0.350 151 F C 0.385 176.295 175.800 0.183 0.000 1.114 151 F CA -0.406 57.685 58.000 0.152 0.000 1.135 151 F CB 1.363 40.426 39.000 0.105 0.000 1.120 151 F HN 0.355 nan 8.300 nan 0.000 0.495 152 M N 4.143 123.898 119.600 0.258 0.000 2.061 152 M HA 0.526 4.995 4.480 -0.019 0.000 0.346 152 M C -0.099 176.176 176.300 -0.042 0.000 1.112 152 M CA -0.153 55.193 55.300 0.076 0.000 1.021 152 M CB 0.348 32.745 32.600 -0.338 0.000 1.530 152 M HN 0.743 nan 8.290 nan 0.000 0.437 153 G N 2.265 111.013 108.800 -0.088 0.000 2.462 153 G HA2 0.305 4.254 3.960 -0.019 0.000 0.319 153 G HA3 0.305 4.254 3.960 -0.019 0.000 0.319 153 G C 0.368 175.092 174.900 -0.294 0.000 1.171 153 G CA -0.412 44.560 45.100 -0.214 0.000 0.920 153 G HN 0.875 nan 8.290 nan 0.000 0.499 154 H N 0.730 119.756 119.070 -0.073 0.000 2.299 154 H HA 0.067 4.612 4.556 -0.018 0.000 0.302 154 H C 1.844 177.113 175.328 -0.098 0.000 1.078 154 H CA 1.595 57.634 56.048 -0.014 0.000 1.323 154 H CB -0.177 29.613 29.762 0.048 0.000 1.381 154 H HN 1.003 nan 8.280 nan 0.000 0.498 155 G N -0.203 108.580 108.800 -0.027 0.000 2.712 155 G HA2 -0.111 3.838 3.960 -0.019 0.000 0.686 155 G HA3 -0.111 3.838 3.960 -0.019 0.000 0.686 155 G C -0.460 174.561 174.900 0.202 0.000 1.321 155 G CA 0.139 45.246 45.100 0.011 0.000 0.813 155 G HN 0.611 nan 8.290 nan 0.000 0.599 156 T N 1.291 115.981 114.554 0.227 0.000 2.886 156 T HA 0.718 5.057 4.350 -0.019 0.000 0.330 156 T C -1.847 172.962 174.700 0.182 0.000 1.488 156 T CA -0.041 62.183 62.100 0.207 0.000 1.054 156 T CB 2.127 71.140 68.868 0.242 0.000 1.348 156 T HN 0.519 nan 8.240 nan 0.000 0.489 157 P HA 0.033 nan 4.420 nan 0.000 0.233 157 P C 0.457 177.830 177.300 0.122 0.000 1.167 157 P CA 0.163 63.334 63.100 0.117 0.000 0.770 157 P CB -0.199 31.555 31.700 0.090 0.000 0.837 158 H N 1.502 120.613 119.070 0.068 0.000 2.852 158 H HA 0.043 4.587 4.556 -0.019 0.000 0.362 158 H C -1.317 174.037 175.328 0.045 0.000 1.122 158 H CA -0.746 55.327 56.048 0.041 0.000 1.419 158 H CB 0.883 30.673 29.762 0.047 0.000 1.401 158 H HN -0.172 nan 8.280 nan 0.000 0.609 159 P HA -0.156 nan 4.420 nan 0.000 0.217 159 P C 0.861 178.231 177.300 0.117 0.000 1.148 159 P CA 2.147 65.181 63.100 -0.110 0.000 0.834 159 P CB -0.035 31.510 31.700 -0.260 0.000 0.783 160 A N -0.633 122.429 122.820 0.402 0.000 2.216 160 A HA -0.181 4.128 4.320 -0.019 0.000 0.214 160 A C 1.953 179.615 177.584 0.129 0.000 1.160 160 A CA 1.409 53.596 52.037 0.250 0.000 0.725 160 A CB -1.412 17.732 19.000 0.240 0.000 0.784 160 A HN 0.111 nan 8.150 nan 0.000 0.472 161 D N -0.177 120.343 120.400 0.200 0.000 2.239 161 D HA -0.192 4.437 4.640 -0.019 0.000 0.202 161 D C 1.394 177.805 176.300 0.186 0.000 0.993 161 D CA 1.138 55.295 54.000 0.261 0.000 0.874 161 D CB -0.227 40.728 40.800 0.260 0.000 0.922 161 D HN 0.421 nan 8.370 nan 0.000 0.464 162 I N -0.357 120.272 120.570 0.099 0.000 2.756 162 I HA -0.195 3.963 4.170 -0.019 0.000 0.262 162 I C 1.686 177.814 176.117 0.018 0.000 1.225 162 I CA 0.668 62.008 61.300 0.067 0.000 1.472 162 I CB -0.179 37.847 38.000 0.044 0.000 1.094 162 I HN 0.141 nan 8.210 nan 0.000 0.454 163 C N 0.024 119.279 119.300 -0.075 0.000 2.419 163 C HA -0.173 4.276 4.460 -0.019 0.000 0.281 163 C C 2.401 177.289 174.990 -0.169 0.000 1.336 163 C CA 0.664 59.581 59.018 -0.168 0.000 1.770 163 C CB -1.533 26.018 27.740 -0.315 0.000 1.929 163 C HN 0.531 nan 8.230 nan 0.000 0.509 164 Y N 1.402 121.731 120.300 0.048 0.000 2.153 164 Y HA -0.016 4.522 4.550 -0.019 0.000 0.289 164 Y C 0.259 176.160 175.900 0.002 0.000 1.127 164 Y CA 1.152 59.273 58.100 0.034 0.000 1.131 164 Y CB -2.227 36.267 38.460 0.057 0.000 0.995 164 Y HN 0.256 nan 8.280 nan 0.000 0.505 165 P HA -0.094 nan 4.420 nan 0.000 0.218 165 P C 1.796 179.109 177.300 0.021 0.000 1.149 165 P CA 2.042 65.171 63.100 0.048 0.000 0.817 165 P CB -0.277 31.457 31.700 0.056 0.000 0.785 166 G N 0.700 109.525 108.800 0.042 0.000 2.446 166 G HA2 -0.267 3.682 3.960 -0.019 0.000 0.217 166 G HA3 -0.267 3.682 3.960 -0.019 0.000 0.217 166 G C 1.496 176.490 174.900 0.157 0.000 1.168 166 G CA 0.765 45.905 45.100 0.067 0.000 0.771 166 G HN 0.257 nan 8.290 nan 0.000 0.551 167 L N 0.433 121.729 121.223 0.122 0.000 2.083 167 L HA -0.031 4.297 4.340 -0.019 0.000 0.209 167 L C 2.790 179.667 176.870 0.011 0.000 1.083 167 L CA 2.490 57.406 54.840 0.127 0.000 0.752 167 L CB -0.672 41.403 42.059 0.026 0.000 0.899 167 L HN 0.335 nan 8.230 nan 0.000 0.433 168 Q N -1.212 118.521 119.800 -0.111 0.000 2.096 168 Q HA -0.321 4.008 4.340 -0.019 0.000 0.204 168 Q C 2.189 177.907 176.000 -0.469 0.000 0.982 168 Q CA 2.416 57.961 55.803 -0.430 0.000 0.850 168 Q CB -0.818 27.580 28.738 -0.568 0.000 0.901 168 Q HN 0.671 nan 8.270 nan 0.000 0.422 169 Y N -0.461 119.648 120.300 -0.318 0.000 2.081 169 Y HA -0.326 4.214 4.550 -0.018 0.000 0.280 169 Y C 1.548 177.317 175.900 -0.218 0.000 1.163 169 Y CA 2.221 60.187 58.100 -0.224 0.000 1.135 169 Y CB -0.538 37.731 38.460 -0.319 0.000 0.970 169 Y HN 0.238 nan 8.280 nan 0.000 0.498 170 Y N -0.176 120.099 120.300 -0.041 0.000 2.242 170 Y HA -0.184 4.356 4.550 -0.017 0.000 0.291 170 Y C 2.398 178.224 175.900 -0.123 0.000 1.137 170 Y CA 1.483 59.514 58.100 -0.114 0.000 1.181 170 Y CB -0.719 37.739 38.460 -0.003 0.000 0.989 170 Y HN 0.136 nan 8.280 nan 0.000 0.527 171 L N -1.948 119.279 121.223 0.007 0.000 2.046 171 L HA -0.261 4.067 4.340 -0.019 0.000 0.208 171 L C 2.123 179.051 176.870 0.098 0.000 1.077 171 L CA 1.023 55.864 54.840 0.002 0.000 0.747 171 L CB -0.531 41.492 42.059 -0.059 0.000 0.896 171 L HN 0.360 nan 8.230 nan 0.000 0.432 172 W N 0.345 121.608 121.300 -0.062 0.000 2.425 172 W HA -0.061 4.597 4.660 -0.003 0.000 0.277 172 W C 2.656 179.097 176.519 -0.131 0.000 1.231 172 W CA 0.572 57.867 57.345 -0.083 0.000 1.248 172 W CB -0.604 28.794 29.460 -0.102 0.000 1.117 172 W HN 0.141 nan 8.180 nan 0.000 0.568 173 R N -0.009 120.495 120.500 0.007 0.000 2.152 173 R HA -0.128 4.201 4.340 -0.019 0.000 0.232 173 R C 1.911 178.219 176.300 0.014 0.000 1.117 173 R CA 1.075 57.141 56.100 -0.057 0.000 0.981 173 R CB -0.492 29.725 30.300 -0.137 0.000 0.870 173 R HN 0.274 nan 8.270 nan 0.000 0.451 174 L N -1.026 120.228 121.223 0.052 0.000 2.253 174 L HA 0.128 4.456 4.340 -0.019 0.000 0.205 174 L C 0.349 177.262 176.870 0.071 0.000 1.078 174 L CA 0.326 55.199 54.840 0.055 0.000 0.805 174 L CB 0.185 42.276 42.059 0.053 0.000 0.963 174 L HN 0.006 nan 8.230 nan 0.000 0.459 175 D N -0.841 119.629 120.400 0.117 0.000 2.804 175 D HA 0.113 4.742 4.640 -0.019 0.000 0.209 175 D C -2.323 174.095 176.300 0.197 0.000 1.314 175 D CA -1.243 52.829 54.000 0.120 0.000 0.894 175 D CB 2.118 42.988 40.800 0.116 0.000 1.615 175 D HN -0.250 nan 8.370 nan 0.000 0.571 176 P HA 0.048 nan 4.420 nan 0.000 0.230 176 P C 0.118 177.515 177.300 0.161 0.000 1.158 176 P CA 0.529 63.658 63.100 0.049 0.000 0.769 176 P CB 0.567 32.202 31.700 -0.108 0.000 0.807 177 D N -0.321 120.187 120.400 0.180 0.000 2.368 177 D HA 0.168 4.797 4.640 -0.019 0.000 0.218 177 D C 0.583 177.018 176.300 0.225 0.000 1.112 177 D CA 0.080 54.186 54.000 0.177 0.000 0.834 177 D CB 0.382 41.245 40.800 0.106 0.000 0.953 177 D HN 0.269 nan 8.370 nan 0.000 0.505 178 L N 1.237 122.642 121.223 0.305 0.000 2.276 178 L HA 0.425 4.754 4.340 -0.019 0.000 0.286 178 L C -0.070 176.958 176.870 0.264 0.000 1.061 178 L CA -0.350 54.664 54.840 0.290 0.000 0.807 178 L CB 1.293 43.552 42.059 0.334 0.000 1.177 178 L HN -0.311 nan 8.230 nan 0.000 0.429 179 L N 3.627 124.983 121.223 0.222 0.000 2.354 179 L HA 0.684 5.013 4.340 -0.019 0.000 0.264 179 L C -0.745 176.237 176.870 0.186 0.000 1.008 179 L CA -0.964 53.961 54.840 0.142 0.000 0.819 179 L CB 2.618 44.764 42.059 0.145 0.000 1.339 179 L HN 0.205 nan 8.230 nan 0.000 0.420 180 V N 0.746 120.711 119.914 0.085 0.000 2.448 180 V HA 0.817 4.926 4.120 -0.019 0.000 0.295 180 V C 0.229 176.399 176.094 0.127 0.000 1.025 180 V CA -0.361 62.036 62.300 0.162 0.000 0.859 180 V CB 1.572 33.457 31.823 0.104 0.000 0.988 180 V HN 0.892 nan 8.190 nan 0.000 0.431 181 G N 2.256 111.184 108.800 0.214 0.000 2.605 181 G HA2 0.818 4.767 3.960 -0.019 0.000 0.296 181 G HA3 0.818 4.767 3.960 -0.019 0.000 0.296 181 G C -0.623 174.449 174.900 0.287 0.000 1.304 181 G CA -0.318 44.913 45.100 0.218 0.000 0.941 181 G HN 0.807 nan 8.290 nan 0.000 0.475 182 T N -2.251 112.435 114.554 0.221 0.000 2.906 182 T HA 0.478 4.817 4.350 -0.019 0.000 0.295 182 T C 0.867 175.699 174.700 0.219 0.000 1.061 182 T CA -0.469 61.661 62.100 0.050 0.000 1.000 182 T CB 1.633 70.342 68.868 -0.265 0.000 1.103 182 T HN 0.322 nan 8.240 nan 0.000 0.486 183 V N 1.239 121.168 119.914 0.025 0.000 2.323 183 V HA 0.006 4.115 4.120 -0.019 0.000 0.244 183 V C 2.014 178.125 176.094 0.028 0.000 1.041 183 V CA 1.658 63.938 62.300 -0.035 0.000 1.025 183 V CB -0.701 30.849 31.823 -0.454 0.000 0.656 183 V HN 0.998 nan 8.190 nan 0.000 0.451 184 E N -0.982 119.235 120.200 0.028 0.000 2.562 184 E HA 0.345 4.684 4.350 -0.019 0.000 0.214 184 E C 0.842 177.485 176.600 0.072 0.000 0.979 184 E CA 0.412 56.851 56.400 0.065 0.000 1.002 184 E CB 1.022 30.777 29.700 0.092 0.000 1.048 184 E HN 0.580 nan 8.360 nan 0.000 0.488 185 G N 0.407 109.239 108.800 0.054 0.000 3.259 185 G HA2 0.399 4.347 3.960 -0.019 0.000 0.178 185 G HA3 0.399 4.347 3.960 -0.019 0.000 0.178 185 G C -1.021 173.917 174.900 0.065 0.000 1.129 185 G CA -0.322 44.822 45.100 0.073 0.000 0.816 185 G HN 0.009 nan 8.290 nan 0.000 0.634 186 S N 0.456 116.206 115.700 0.083 0.000 2.526 186 S HA 0.737 5.196 4.470 -0.019 0.000 0.293 186 S C -2.902 171.755 174.600 0.096 0.000 1.092 186 S CA -1.165 57.083 58.200 0.080 0.000 0.980 186 S CB 1.948 65.200 63.200 0.086 0.000 1.048 186 S HN 0.213 nan 8.310 nan 0.000 0.483 187 P HA 0.196 nan 4.420 nan 0.000 0.271 187 P C -0.607 176.716 177.300 0.040 0.000 1.218 187 P CA -0.293 62.833 63.100 0.044 0.000 0.780 187 P CB 0.588 32.306 31.700 0.029 0.000 0.901 188 S N 1.716 117.433 115.700 0.028 0.000 2.645 188 S HA 0.228 4.687 4.470 -0.019 0.000 0.266 188 S C 0.884 175.481 174.600 -0.004 0.000 1.258 188 S CA -0.342 57.886 58.200 0.047 0.000 0.990 188 S CB 0.003 63.225 63.200 0.037 0.000 0.967 188 S HN 0.320 nan 8.310 nan 0.000 0.556 189 F N 1.222 121.067 119.950 -0.175 0.000 2.171 189 F HA -0.057 4.460 4.527 -0.016 0.000 0.300 189 F C 1.713 177.314 175.800 -0.331 0.000 1.090 189 F CA 1.708 59.417 58.000 -0.485 0.000 1.293 189 F CB -0.639 37.917 39.000 -0.740 0.000 1.013 189 F HN 0.614 nan 8.300 nan 0.000 0.486 190 D N 0.057 120.317 120.400 -0.233 0.000 2.123 190 D HA -0.205 4.424 4.640 -0.019 0.000 0.196 190 D C 1.892 178.037 176.300 -0.259 0.000 0.992 190 D CA 1.584 55.429 54.000 -0.258 0.000 0.833 190 D CB -0.644 40.095 40.800 -0.101 0.000 0.954 190 D HN 0.466 nan 8.370 nan 0.000 0.455 191 N N -0.168 118.427 118.700 -0.175 0.000 2.120 191 N HA -0.119 4.609 4.740 -0.019 0.000 0.188 191 N C 1.925 177.331 175.510 -0.172 0.000 1.024 191 N CA 0.727 53.705 53.050 -0.119 0.000 0.852 191 N CB 0.096 38.555 38.487 -0.046 0.000 1.003 191 N HN -0.029 nan 8.380 nan 0.000 0.424 192 V N 1.481 121.225 119.914 -0.283 0.000 2.343 192 V HA -0.236 3.872 4.120 -0.019 0.000 0.247 192 V C 2.205 178.057 176.094 -0.403 0.000 1.051 192 V CA 1.572 63.680 62.300 -0.320 0.000 1.036 192 V CB -0.411 31.155 31.823 -0.429 0.000 0.654 192 V HN 0.372 nan 8.190 nan 0.000 0.451 193 M N -0.454 118.767 119.600 -0.631 0.000 2.159 193 M HA -0.151 4.318 4.480 -0.019 0.000 0.263 193 M C 2.346 178.488 176.300 -0.264 0.000 1.063 193 M CA 1.936 56.938 55.300 -0.497 0.000 1.110 193 M CB -0.536 31.712 32.600 -0.587 0.000 1.374 193 M HN 0.430 nan 8.290 nan 0.000 0.411 194 A N 0.304 122.997 122.820 -0.212 0.000 1.902 194 A HA -0.151 4.158 4.320 -0.019 0.000 0.217 194 A C 1.978 179.512 177.584 -0.083 0.000 1.181 194 A CA 1.419 53.384 52.037 -0.121 0.000 0.623 194 A CB -0.516 18.430 19.000 -0.090 0.000 0.818 194 A HN 0.412 nan 8.150 nan 0.000 0.443 195 E N 0.221 120.382 120.200 -0.066 0.000 2.085 195 E HA -0.192 4.147 4.350 -0.019 0.000 0.194 195 E C 2.059 178.642 176.600 -0.029 0.000 0.994 195 E CA 1.227 57.620 56.400 -0.011 0.000 0.801 195 E CB -0.504 29.235 29.700 0.064 0.000 0.743 195 E HN 0.691 nan 8.360 nan 0.000 0.453 196 L N 1.182 122.363 121.223 -0.070 0.000 2.056 196 L HA -0.179 4.150 4.340 -0.019 0.000 0.207 196 L C 2.097 178.933 176.870 -0.057 0.000 1.078 196 L CA 1.012 55.816 54.840 -0.060 0.000 0.749 196 L CB -0.421 41.581 42.059 -0.094 0.000 0.901 196 L HN -0.013 nan 8.230 nan 0.000 0.433 197 D N 0.044 120.399 120.400 -0.075 0.000 2.123 197 D HA -0.166 4.463 4.640 -0.019 0.000 0.196 197 D C 2.256 178.528 176.300 -0.046 0.000 0.992 197 D CA 1.805 55.768 54.000 -0.061 0.000 0.833 197 D CB -0.338 40.421 40.800 -0.069 0.000 0.954 197 D HN 0.343 nan 8.370 nan 0.000 0.455 198 V N -0.618 119.268 119.914 -0.045 0.000 2.626 198 V HA -0.093 4.016 4.120 -0.019 0.000 0.252 198 V C 1.931 178.004 176.094 -0.036 0.000 1.067 198 V CA 1.208 63.483 62.300 -0.041 0.000 1.081 198 V CB -0.593 31.203 31.823 -0.045 0.000 0.686 198 V HN -0.015 nan 8.190 nan 0.000 0.468 199 R N 0.383 120.866 120.500 -0.030 0.000 2.275 199 R HA 0.196 4.525 4.340 -0.019 0.000 0.199 199 R C 0.778 177.069 176.300 -0.016 0.000 0.989 199 R CA 0.251 56.339 56.100 -0.020 0.000 1.016 199 R CB -0.239 30.058 30.300 -0.005 0.000 0.918 199 R HN 0.526 nan 8.270 nan 0.000 0.473 200 K N -0.039 120.348 120.400 -0.021 0.000 3.035 200 K HA -0.203 4.106 4.320 -0.019 0.000 0.262 200 K C -0.466 176.127 176.600 -0.011 0.000 1.024 200 K CA 0.403 56.678 56.287 -0.019 0.000 0.748 200 K CB -1.589 30.901 32.500 -0.017 0.000 1.247 200 K HN 0.319 nan 8.250 nan 0.000 0.482 201 A N 1.013 123.827 122.820 -0.009 0.000 2.450 201 A HA 0.135 4.444 4.320 -0.019 0.000 0.255 201 A C 0.979 178.561 177.584 -0.004 0.000 1.096 201 A CA 0.025 52.064 52.037 0.003 0.000 0.778 201 A CB 0.383 19.391 19.000 0.013 0.000 1.031 201 A HN 0.379 nan 8.150 nan 0.000 0.494 202 K N 0.428 120.829 120.400 0.001 0.000 2.334 202 K HA 0.088 4.397 4.320 -0.019 0.000 0.195 202 K C 0.856 177.442 176.600 -0.023 0.000 1.045 202 K CA 0.586 56.867 56.287 -0.010 0.000 1.004 202 K CB 0.349 32.845 32.500 -0.006 0.000 0.837 202 K HN 0.684 nan 8.250 nan 0.000 0.510 203 R N 0.884 121.376 120.500 -0.014 0.000 2.575 203 R HA 0.394 4.723 4.340 -0.019 0.000 0.293 203 R C -1.794 174.482 176.300 -0.041 0.000 0.983 203 R CA -0.458 55.604 56.100 -0.063 0.000 0.887 203 R CB 1.767 32.038 30.300 -0.047 0.000 1.184 203 R HN -0.187 nan 8.270 nan 0.000 0.445 204 V N 4.415 124.252 119.914 -0.128 0.000 2.623 204 V HA 0.436 4.545 4.120 -0.019 0.000 0.304 204 V C -1.081 174.918 176.094 -0.159 0.000 1.054 204 V CA -0.805 61.475 62.300 -0.035 0.000 0.882 204 V CB 1.618 33.445 31.823 0.006 0.000 1.002 204 V HN 0.722 nan 8.190 nan 0.000 0.424 205 W N 4.869 126.150 121.300 -0.031 0.000 2.381 205 W HA 0.752 5.399 4.660 -0.021 0.000 0.329 205 W C -0.350 176.123 176.519 -0.077 0.000 1.157 205 W CA -0.470 56.840 57.345 -0.057 0.000 1.240 205 W CB 0.898 30.306 29.460 -0.086 0.000 1.199 205 W HN 0.296 nan 8.180 nan 0.000 0.579 206 L N 4.006 125.305 121.223 0.126 0.000 2.381 206 L HA 0.598 4.927 4.340 -0.019 0.000 0.274 206 L C -0.405 176.475 176.870 0.016 0.000 0.988 206 L CA -0.854 54.032 54.840 0.075 0.000 0.824 206 L CB 1.214 43.343 42.059 0.117 0.000 1.263 206 L HN 0.335 nan 8.230 nan 0.000 0.410 207 M N 4.045 123.619 119.600 -0.044 0.000 2.327 207 M HA 0.456 4.924 4.480 -0.019 0.000 0.298 207 M C -2.691 173.657 176.300 0.081 0.000 1.065 207 M CA -1.668 53.624 55.300 -0.013 0.000 0.916 207 M CB 3.166 35.749 32.600 -0.029 0.000 1.630 207 M HN 0.154 nan 8.290 nan 0.000 0.442 208 P HA 0.078 nan 4.420 nan 0.000 0.276 208 P C 0.039 177.440 177.300 0.169 0.000 1.230 208 P CA -0.355 62.779 63.100 0.056 0.000 0.776 208 P CB 0.736 32.448 31.700 0.020 0.000 0.888 209 L N 3.262 124.574 121.223 0.148 0.000 2.341 209 L HA 0.100 4.429 4.340 -0.019 0.000 0.214 209 L C 1.032 177.993 176.870 0.151 0.000 1.115 209 L CA 1.100 56.044 54.840 0.174 0.000 0.820 209 L CB -0.703 41.472 42.059 0.193 0.000 0.944 209 L HN 0.332 nan 8.230 nan 0.000 0.452 210 M N -2.235 117.420 119.600 0.091 0.000 2.227 210 M HA 0.324 4.793 4.480 -0.019 0.000 0.316 210 M C 1.409 177.841 176.300 0.220 0.000 1.144 210 M CA 0.655 56.037 55.300 0.136 0.000 1.121 210 M CB -0.057 32.528 32.600 -0.026 0.000 1.440 210 M HN -0.023 nan 8.290 nan 0.000 0.473 211 A N 2.220 125.208 122.820 0.279 0.000 1.883 211 A HA 0.131 4.440 4.320 -0.019 0.000 0.217 211 A C 0.972 178.648 177.584 0.154 0.000 1.186 211 A CA 1.475 53.654 52.037 0.238 0.000 0.624 211 A CB -0.457 18.520 19.000 -0.039 0.000 0.822 211 A HN 0.640 nan 8.150 nan 0.000 0.444 212 V N -1.140 118.852 119.914 0.129 0.000 2.604 212 V HA 0.581 4.690 4.120 -0.019 0.000 0.305 212 V C 0.252 176.404 176.094 0.096 0.000 1.043 212 V CA -0.553 61.810 62.300 0.105 0.000 0.888 212 V CB 1.485 33.361 31.823 0.087 0.000 0.995 212 V HN 0.466 nan 8.190 nan 0.000 0.429 213 A N 3.710 126.580 122.820 0.083 0.000 2.797 213 A HA 0.614 4.923 4.320 -0.019 0.000 0.296 213 A C 0.921 178.531 177.584 0.043 0.000 1.580 213 A CA 0.479 52.547 52.037 0.052 0.000 1.277 213 A CB -0.610 18.420 19.000 0.049 0.000 1.101 213 A HN 1.066 nan 8.150 nan 0.000 0.562 214 G N 1.251 110.084 108.800 0.055 0.000 2.928 214 G HA2 0.213 4.162 3.960 -0.019 0.000 0.163 214 G HA3 0.213 4.162 3.960 -0.019 0.000 0.163 214 G C 0.785 175.703 174.900 0.031 0.000 1.573 214 G CA 0.609 45.743 45.100 0.056 0.000 1.084 214 G HN 0.633 nan 8.290 nan 0.000 0.569 215 D N -1.850 118.567 120.400 0.028 0.000 2.183 215 D HA -0.123 4.506 4.640 -0.019 0.000 0.203 215 D C 1.950 178.286 176.300 0.061 0.000 0.969 215 D CA 1.160 55.171 54.000 0.018 0.000 0.842 215 D CB -0.123 40.677 40.800 -0.000 0.000 0.957 215 D HN 0.280 nan 8.370 nan 0.000 0.484 216 H N 0.076 119.129 119.070 -0.028 0.000 2.353 216 H HA 0.129 4.674 4.556 -0.018 0.000 0.300 216 H C 2.180 177.379 175.328 -0.216 0.000 1.090 216 H CA 1.499 57.471 56.048 -0.126 0.000 1.327 216 H CB -0.707 28.984 29.762 -0.119 0.000 1.383 216 H HN 0.349 nan 8.280 nan 0.000 0.508 217 A N 0.733 123.528 122.820 -0.043 0.000 1.930 217 A HA -0.132 4.177 4.320 -0.019 0.000 0.217 217 A C 2.433 179.952 177.584 -0.108 0.000 1.175 217 A CA 1.411 53.378 52.037 -0.117 0.000 0.627 217 A CB -0.185 18.778 19.000 -0.063 0.000 0.815 217 A HN 0.323 nan 8.150 nan 0.000 0.443 218 R N -0.892 119.573 120.500 -0.057 0.000 2.140 218 R HA 0.062 4.391 4.340 -0.019 0.000 0.213 218 R C 1.395 177.660 176.300 -0.058 0.000 1.059 218 R CA 1.135 57.206 56.100 -0.048 0.000 1.000 218 R CB -0.052 30.235 30.300 -0.022 0.000 0.910 218 R HN 0.517 nan 8.270 nan 0.000 0.455 219 N N 0.309 118.977 118.700 -0.054 0.000 2.513 219 N HA -0.026 4.703 4.740 -0.019 0.000 0.196 219 N C 0.958 176.403 175.510 -0.110 0.000 1.041 219 N CA 0.963 53.980 53.050 -0.055 0.000 0.916 219 N CB -0.136 38.343 38.487 -0.015 0.000 1.172 219 N HN 0.055 nan 8.380 nan 0.000 0.444 220 D N 1.062 121.368 120.400 -0.157 0.000 2.144 220 D HA -0.046 4.583 4.640 -0.019 0.000 0.200 220 D C 1.887 177.862 176.300 -0.541 0.000 0.978 220 D CA 0.839 54.648 54.000 -0.319 0.000 0.833 220 D CB 0.164 40.690 40.800 -0.457 0.000 0.961 220 D HN 0.154 nan 8.370 nan 0.000 0.470 221 M N -0.533 118.748 119.600 -0.531 0.000 2.325 221 M HA 0.127 4.595 4.480 -0.019 0.000 0.265 221 M C 0.930 177.098 176.300 -0.220 0.000 1.094 221 M CA 1.083 56.041 55.300 -0.569 0.000 1.161 221 M CB 0.502 32.815 32.600 -0.478 0.000 1.358 221 M HN 0.056 nan 8.290 nan 0.000 0.446 222 A N -0.205 122.521 122.820 -0.157 0.000 2.635 222 A HA 0.466 4.775 4.320 -0.019 0.000 0.279 222 A C 0.743 178.291 177.584 -0.061 0.000 1.122 222 A CA -0.088 51.899 52.037 -0.083 0.000 0.965 222 A CB -0.393 18.564 19.000 -0.072 0.000 1.221 222 A HN 0.457 nan 8.150 nan 0.000 0.566 223 G N -0.565 108.195 108.800 -0.066 0.000 2.636 223 G HA2 0.318 4.267 3.960 -0.019 0.000 0.246 223 G HA3 0.318 4.267 3.960 -0.019 0.000 0.246 223 G C 0.035 174.920 174.900 -0.026 0.000 1.216 223 G CA -0.009 45.066 45.100 -0.041 0.000 0.854 223 G HN 0.104 nan 8.290 nan 0.000 0.572 224 D N -0.377 120.012 120.400 -0.018 0.000 2.317 224 D HA -0.019 4.610 4.640 -0.019 0.000 0.211 224 D C 1.381 177.677 176.300 -0.006 0.000 0.966 224 D CA 0.471 54.464 54.000 -0.012 0.000 0.876 224 D CB 0.140 40.934 40.800 -0.010 0.000 0.927 224 D HN 0.620 nan 8.370 nan 0.000 0.519 225 E N 1.423 121.619 120.200 -0.006 0.000 2.418 225 E HA -0.063 4.276 4.350 -0.019 0.000 0.261 225 E C 0.292 176.896 176.600 0.006 0.000 1.070 225 E CA 0.034 56.434 56.400 0.000 0.000 0.931 225 E CB 0.915 30.615 29.700 0.000 0.000 0.954 225 E HN -0.102 nan 8.360 nan 0.000 0.439 226 D N 1.359 121.766 120.400 0.013 0.000 2.158 226 D HA -0.158 4.471 4.640 -0.019 0.000 0.197 226 D C 0.798 177.117 176.300 0.031 0.000 0.995 226 D CA 1.278 55.291 54.000 0.021 0.000 0.846 226 D CB -0.051 40.762 40.800 0.022 0.000 0.941 226 D HN 0.444 nan 8.370 nan 0.000 0.456 227 D N -0.026 120.391 120.400 0.029 0.000 2.363 227 D HA -0.029 4.600 4.640 -0.019 0.000 0.220 227 D C 0.552 176.875 176.300 0.039 0.000 0.994 227 D CA 0.137 54.162 54.000 0.041 0.000 0.890 227 D CB -0.104 40.718 40.800 0.036 0.000 0.906 227 D HN 0.147 nan 8.370 nan 0.000 0.530 228 S N -0.597 115.112 115.700 0.015 0.000 2.584 228 S HA -0.025 4.434 4.470 -0.019 0.000 0.270 228 S C 1.213 175.838 174.600 0.042 0.000 1.346 228 S CA -0.676 57.518 58.200 -0.010 0.000 1.018 228 S CB 0.918 64.095 63.200 -0.038 0.000 0.899 228 S HN 0.098 nan 8.310 nan 0.000 0.542 229 W N 1.396 122.443 121.300 -0.423 0.000 2.338 229 W HA -0.074 4.576 4.660 -0.016 0.000 0.304 229 W C 3.022 179.425 176.519 -0.194 0.000 1.212 229 W CA 1.697 58.670 57.345 -0.620 0.000 1.264 229 W CB -1.945 27.066 29.460 -0.749 0.000 1.142 229 W HN 0.986 nan 8.180 nan 0.000 0.512 230 T N -3.268 111.342 114.554 0.094 0.000 2.777 230 T HA -0.138 4.201 4.350 -0.019 0.000 0.266 230 T C 1.929 176.656 174.700 0.046 0.000 1.040 230 T CA 1.779 63.913 62.100 0.057 0.000 1.141 230 T CB -0.851 68.022 68.868 0.007 0.000 0.868 230 T HN -0.039 nan 8.240 nan 0.000 0.444 231 S N 1.875 117.597 115.700 0.037 0.000 2.356 231 S HA -0.150 4.309 4.470 -0.019 0.000 0.223 231 S C 2.319 176.953 174.600 0.058 0.000 1.032 231 S CA 1.343 59.564 58.200 0.035 0.000 1.005 231 S CB -0.473 62.742 63.200 0.025 0.000 0.867 231 S HN 0.627 nan 8.310 nan 0.000 0.449 232 Q N 0.539 120.396 119.800 0.095 0.000 2.096 232 Q HA -0.056 4.273 4.340 -0.019 0.000 0.204 232 Q C 2.214 178.290 176.000 0.127 0.000 0.982 232 Q CA 1.094 56.981 55.803 0.139 0.000 0.850 232 Q CB -0.410 28.492 28.738 0.273 0.000 0.901 232 Q HN 0.484 nan 8.270 nan 0.000 0.422 233 L N 0.061 121.373 121.223 0.147 0.000 2.056 233 L HA -0.166 4.163 4.340 -0.019 0.000 0.207 233 L C 2.547 179.438 176.870 0.035 0.000 1.078 233 L CA 0.909 55.804 54.840 0.091 0.000 0.749 233 L CB -0.650 41.471 42.059 0.103 0.000 0.901 233 L HN 0.212 nan 8.230 nan 0.000 0.433 234 A N 0.087 122.923 122.820 0.028 0.000 1.940 234 A HA -0.214 4.095 4.320 -0.019 0.000 0.219 234 A C 2.371 179.959 177.584 0.007 0.000 1.176 234 A CA 1.457 53.498 52.037 0.006 0.000 0.631 234 A CB -0.501 18.499 19.000 0.001 0.000 0.814 234 A HN 0.327 nan 8.150 nan 0.000 0.446 235 R N -1.193 119.317 120.500 0.018 0.000 2.152 235 R HA -0.055 4.273 4.340 -0.019 0.000 0.232 235 R C 2.093 178.396 176.300 0.005 0.000 1.117 235 R CA 1.346 57.454 56.100 0.013 0.000 0.981 235 R CB -0.186 30.127 30.300 0.020 0.000 0.870 235 R HN 0.447 nan 8.270 nan 0.000 0.451 236 R N -0.191 120.311 120.500 0.003 0.000 2.310 236 R HA 0.005 4.334 4.340 -0.019 0.000 0.202 236 R C 0.493 176.785 176.300 -0.013 0.000 0.933 236 R CA 0.593 56.687 56.100 -0.010 0.000 1.054 236 R CB 0.331 30.620 30.300 -0.018 0.000 0.985 236 R HN 0.388 nan 8.270 nan 0.000 0.489 237 G N 0.821 109.615 108.800 -0.010 0.000 2.143 237 G HA2 -0.267 3.682 3.960 -0.019 0.000 0.248 237 G HA3 -0.267 3.682 3.960 -0.019 0.000 0.248 237 G C 0.039 174.927 174.900 -0.020 0.000 0.991 237 G CA 0.121 45.212 45.100 -0.015 0.000 0.689 237 G HN 0.272 nan 8.290 nan 0.000 0.522 238 I N 0.545 121.103 120.570 -0.020 0.000 2.392 238 I HA 0.301 4.460 4.170 -0.019 0.000 0.295 238 I C 0.695 176.785 176.117 -0.044 0.000 0.985 238 I CA -0.687 60.596 61.300 -0.029 0.000 1.221 238 I CB 1.618 39.604 38.000 -0.023 0.000 1.366 238 I HN 0.214 nan 8.210 nan 0.000 0.467 239 E N 5.845 126.005 120.200 -0.066 0.000 2.166 239 E HA 0.378 4.717 4.350 -0.019 0.000 0.279 239 E C -0.610 175.899 176.600 -0.152 0.000 1.095 239 E CA -0.506 55.833 56.400 -0.102 0.000 0.888 239 E CB 0.740 30.373 29.700 -0.111 0.000 1.041 239 E HN 0.687 nan 8.360 nan 0.000 0.414 240 A N 5.496 128.235 122.820 -0.134 0.000 2.309 240 A HA 0.337 4.646 4.320 -0.019 0.000 0.298 240 A C -0.511 176.916 177.584 -0.261 0.000 1.165 240 A CA -0.654 51.291 52.037 -0.154 0.000 0.821 240 A CB 0.700 19.669 19.000 -0.052 0.000 1.102 240 A HN 0.540 nan 8.150 nan 0.000 0.500 241 K N 3.821 123.981 120.400 -0.399 0.000 2.530 241 K HA 0.340 4.649 4.320 -0.019 0.000 0.230 241 K C -3.032 173.423 176.600 -0.243 0.000 1.002 241 K CA -1.677 54.288 56.287 -0.536 0.000 1.014 241 K CB 1.714 33.370 32.500 -1.407 0.000 1.286 241 K HN 0.495 nan 8.250 nan 0.000 0.480 242 P HA 0.209 nan 4.420 nan 0.000 0.279 242 P C -0.282 177.011 177.300 -0.011 0.000 1.239 242 P CA -0.512 62.564 63.100 -0.040 0.000 0.789 242 P CB 1.322 32.993 31.700 -0.049 0.000 0.933 243 V N 5.155 125.061 119.914 -0.013 0.000 2.350 243 V HA 0.209 4.318 4.120 -0.019 0.000 0.285 243 V C 0.730 176.728 176.094 -0.160 0.000 1.014 243 V CA -0.397 61.853 62.300 -0.083 0.000 0.831 243 V CB 1.198 32.947 31.823 -0.122 0.000 1.000 243 V HN 0.402 nan 8.190 nan 0.000 0.433 244 L N 7.048 128.204 121.223 -0.112 0.000 2.865 244 L HA 0.444 4.773 4.340 -0.019 0.000 0.233 244 L C 0.342 177.225 176.870 0.021 0.000 1.320 244 L CA -0.073 54.738 54.840 -0.049 0.000 1.225 244 L CB -0.656 41.396 42.059 -0.011 0.000 1.542 244 L HN 0.777 nan 8.230 nan 0.000 0.432 245 H N -1.890 117.214 119.070 0.057 0.000 2.894 245 H HA 0.607 5.152 4.556 -0.019 0.000 0.367 245 H C -0.330 175.044 175.328 0.078 0.000 1.144 245 H CA -0.949 55.135 56.048 0.061 0.000 1.180 245 H CB 1.686 31.485 29.762 0.062 0.000 1.758 245 H HN 0.186 nan 8.280 nan 0.000 0.541 246 G N 0.218 109.185 108.800 0.279 0.000 2.588 246 G HA2 0.208 4.157 3.960 -0.019 0.000 0.281 246 G HA3 0.208 4.157 3.960 -0.019 0.000 0.281 246 G C 1.044 176.114 174.900 0.284 0.000 1.236 246 G CA -0.014 45.227 45.100 0.235 0.000 0.969 246 G HN 0.778 nan 8.290 nan 0.000 0.504 247 T N -2.701 112.017 114.554 0.273 0.000 3.055 247 T HA 0.111 4.450 4.350 -0.019 0.000 0.265 247 T C 2.331 177.212 174.700 0.302 0.000 1.111 247 T CA 1.274 63.535 62.100 0.267 0.000 1.118 247 T CB -0.045 68.961 68.868 0.231 0.000 0.909 247 T HN 0.625 nan 8.240 nan 0.000 0.501 248 A N 2.091 125.100 122.820 0.315 0.000 2.070 248 A HA -0.071 4.238 4.320 -0.019 0.000 0.220 248 A C 2.288 179.957 177.584 0.142 0.000 1.159 248 A CA 1.160 53.353 52.037 0.260 0.000 0.656 248 A CB -0.541 18.512 19.000 0.090 0.000 0.800 248 A HN 0.641 nan 8.150 nan 0.000 0.453 249 E N 0.287 120.534 120.200 0.078 0.000 2.204 249 E HA -0.079 4.260 4.350 -0.019 0.000 0.195 249 E C 0.880 177.454 176.600 -0.043 0.000 0.990 249 E CA 0.713 57.093 56.400 -0.032 0.000 0.821 249 E CB -0.123 29.464 29.700 -0.189 0.000 0.750 249 E HN 0.473 nan 8.360 nan 0.000 0.477 250 S N 1.101 116.805 115.700 0.006 0.000 2.505 250 S HA -0.007 4.452 4.470 -0.019 0.000 0.276 250 S C 0.545 175.160 174.600 0.027 0.000 1.274 250 S CA -0.731 57.472 58.200 0.005 0.000 1.053 250 S CB 0.840 64.061 63.200 0.034 0.000 0.919 250 S HN -0.036 nan 8.310 nan 0.000 0.490 251 D N 4.573 124.978 120.400 0.008 0.000 2.149 251 D HA -0.084 4.545 4.640 -0.019 0.000 0.198 251 D C 2.093 178.393 176.300 0.001 0.000 0.990 251 D CA 1.698 55.704 54.000 0.011 0.000 0.839 251 D CB -0.518 40.282 40.800 0.000 0.000 0.948 251 D HN 0.679 nan 8.370 nan 0.000 0.460 252 A N 0.513 123.325 122.820 -0.014 0.000 1.898 252 A HA -0.099 4.210 4.320 -0.019 0.000 0.216 252 A C 2.517 180.059 177.584 -0.069 0.000 1.181 252 A CA 1.084 53.098 52.037 -0.038 0.000 0.620 252 A CB -0.600 18.377 19.000 -0.039 0.000 0.819 252 A HN 0.149 nan 8.150 nan 0.000 0.442 253 V N -0.124 119.754 119.914 -0.060 0.000 2.358 253 V HA -0.193 3.916 4.120 -0.019 0.000 0.246 253 V C 3.028 179.055 176.094 -0.112 0.000 1.047 253 V CA 1.768 63.988 62.300 -0.134 0.000 1.035 253 V CB -1.263 30.504 31.823 -0.094 0.000 0.658 253 V HN 0.582 nan 8.190 nan 0.000 0.452 254 A N 0.235 123.099 122.820 0.075 0.000 1.978 254 A HA -0.119 4.189 4.320 -0.019 0.000 0.220 254 A C 2.410 180.057 177.584 0.104 0.000 1.170 254 A CA 1.916 54.088 52.037 0.224 0.000 0.636 254 A CB -0.734 18.387 19.000 0.201 0.000 0.810 254 A HN 0.588 nan 8.150 nan 0.000 0.448 255 A N -0.063 122.758 122.820 0.002 0.000 2.024 255 A HA -0.118 4.191 4.320 -0.019 0.000 0.220 255 A C 2.048 179.569 177.584 -0.105 0.000 1.164 255 A CA 1.572 53.588 52.037 -0.034 0.000 0.643 255 A CB -0.589 18.381 19.000 -0.049 0.000 0.806 255 A HN 0.551 nan 8.150 nan 0.000 0.451 256 I N -2.165 118.271 120.570 -0.223 0.000 2.233 256 I HA -0.232 3.927 4.170 -0.019 0.000 0.243 256 I C 2.464 178.218 176.117 -0.606 0.000 1.093 256 I CA 0.843 61.875 61.300 -0.446 0.000 1.380 256 I CB -0.377 37.290 38.000 -0.554 0.000 1.067 256 I HN 0.473 nan 8.210 nan 0.000 0.413 257 W N 1.223 122.316 121.300 -0.345 0.000 2.342 257 W HA -0.148 4.502 4.660 -0.018 0.000 0.297 257 W C 2.429 178.865 176.519 -0.138 0.000 1.213 257 W CA 1.043 58.245 57.345 -0.238 0.000 1.251 257 W CB -0.882 28.519 29.460 -0.099 0.000 1.136 257 W HN 0.195 nan 8.180 nan 0.000 0.526 258 L N -0.282 121.015 121.223 0.124 0.000 2.046 258 L HA -0.200 4.129 4.340 -0.019 0.000 0.208 258 L C 2.702 179.625 176.870 0.087 0.000 1.077 258 L CA 1.515 56.416 54.840 0.102 0.000 0.747 258 L CB -0.912 41.193 42.059 0.076 0.000 0.896 258 L HN -0.107 nan 8.230 nan 0.000 0.432 259 R N -0.422 120.089 120.500 0.018 0.000 2.075 259 R HA -0.161 4.168 4.340 -0.019 0.000 0.232 259 R C 2.248 178.644 176.300 0.159 0.000 1.126 259 R CA 1.547 57.680 56.100 0.054 0.000 0.963 259 R CB -0.298 30.002 30.300 -0.001 0.000 0.858 259 R HN 0.499 nan 8.270 nan 0.000 0.435 260 H N -0.306 118.792 119.070 0.047 0.000 2.387 260 H HA -0.144 4.401 4.556 -0.019 0.000 0.299 260 H C 2.058 177.417 175.328 0.053 0.000 1.090 260 H CA 1.051 57.128 56.048 0.048 0.000 1.332 260 H CB 0.120 29.923 29.762 0.069 0.000 1.386 260 H HN 0.161 nan 8.280 nan 0.000 0.516 261 L N 1.265 122.598 121.223 0.182 0.000 2.056 261 L HA -0.147 4.182 4.340 -0.019 0.000 0.207 261 L C 1.484 178.381 176.870 0.045 0.000 1.078 261 L CA 1.654 56.538 54.840 0.074 0.000 0.749 261 L CB -0.420 41.661 42.059 0.037 0.000 0.901 261 L HN 0.099 nan 8.230 nan 0.000 0.433 262 D N 0.005 120.470 120.400 0.107 0.000 2.123 262 D HA -0.191 4.438 4.640 -0.019 0.000 0.196 262 D C 1.755 178.096 176.300 0.067 0.000 0.992 262 D CA 1.536 55.600 54.000 0.107 0.000 0.833 262 D CB -0.203 40.674 40.800 0.127 0.000 0.954 262 D HN 0.432 nan 8.370 nan 0.000 0.455 263 D N 0.363 120.809 120.400 0.077 0.000 2.117 263 D HA -0.088 4.540 4.640 -0.019 0.000 0.197 263 D C 2.007 178.330 176.300 0.038 0.000 0.987 263 D CA 1.202 55.235 54.000 0.054 0.000 0.829 263 D CB -0.306 40.525 40.800 0.051 0.000 0.961 263 D HN 0.157 nan 8.370 nan 0.000 0.460 264 A N 0.633 123.476 122.820 0.037 0.000 1.898 264 A HA -0.095 4.214 4.320 -0.019 0.000 0.216 264 A C 2.381 179.968 177.584 0.005 0.000 1.181 264 A CA 0.800 52.851 52.037 0.023 0.000 0.620 264 A CB -0.761 18.250 19.000 0.019 0.000 0.819 264 A HN 0.185 nan 8.150 nan 0.000 0.442 265 L N -0.644 120.566 121.223 -0.022 0.000 2.042 265 L HA -0.214 4.115 4.340 -0.019 0.000 0.210 265 L C 3.057 179.926 176.870 -0.001 0.000 1.076 265 L CA 1.164 55.982 54.840 -0.037 0.000 0.749 265 L CB -0.504 41.497 42.059 -0.096 0.000 0.893 265 L HN 0.424 nan 8.230 nan 0.000 0.432 266 A N -0.140 122.688 122.820 0.014 0.000 1.972 266 A HA -0.176 4.133 4.320 -0.019 0.000 0.219 266 A C 2.331 179.928 177.584 0.022 0.000 1.169 266 A CA 1.247 53.295 52.037 0.019 0.000 0.635 266 A CB -0.460 18.555 19.000 0.025 0.000 0.810 266 A HN 0.333 nan 8.150 nan 0.000 0.446 267 R N -0.494 120.023 120.500 0.028 0.000 2.285 267 R HA 0.065 4.393 4.340 -0.019 0.000 0.213 267 R C 1.523 177.855 176.300 0.053 0.000 1.068 267 R CA 0.647 56.769 56.100 0.036 0.000 1.004 267 R CB -0.369 29.956 30.300 0.040 0.000 0.873 267 R HN 0.524 nan 8.270 nan 0.000 0.467 268 L N 0.493 121.753 121.223 0.061 0.000 2.217 268 L HA -0.082 4.247 4.340 -0.019 0.000 0.211 268 L C 0.679 177.614 176.870 0.108 0.000 1.107 268 L CA 0.575 55.488 54.840 0.122 0.000 0.783 268 L CB -0.359 41.771 42.059 0.118 0.000 0.919 268 L HN 0.171 nan 8.230 nan 0.000 0.442 269 N N 0.000 118.722 118.700 0.036 0.000 1.763 269 N HA 0.000 4.729 4.740 -0.019 0.000 0.220 269 N CA 0.000 53.057 53.050 0.011 0.000 0.885 269 N CB 0.000 38.482 38.487 -0.008 0.000 1.341 269 N HN 0.000 nan 8.380 nan 0.000 0.667