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 3g8b_1_B DATA FIRST_RESID 8 DATA SEQUENCE GGLSERGRAL LLEGGKALGL DLKPHLEAFS RLYALLQEAS GKVNLTALRG DATA SEQUENCE EEEVVVKHFL DSLTLLRLPL WQGPLRVLDL GTGAGFPGLP LKIVRPELEL DATA SEQUENCE VLVDATRKKV AFVERAIEVL GLKGARALWG RAEVLAREAG HREAYARAVA DATA SEQUENCE RAVAPLcVLS ELLLPFLEVG GAAVAMKGPR VEEELAPLPP ALERLGGRLG DATA SEQUENCE EVLALQLPLS GEARHLVVLE KTAPTPPAYP RRPGVPERHP Lc 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 8 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 8 G C 0.000 174.970 174.900 0.117 0.000 0.946 8 G CA 0.000 45.133 45.100 0.055 0.000 0.502 9 G N -1.606 107.317 108.800 0.204 0.000 2.555 9 G HA2 0.289 4.249 3.960 0.001 0.000 0.686 9 G HA3 0.289 4.249 3.960 0.001 0.000 0.686 9 G C -0.424 174.721 174.900 0.410 0.000 1.275 9 G CA -0.440 44.849 45.100 0.315 0.000 0.871 9 G HN 1.193 nan 8.290 nan 0.000 0.603 10 L N 1.226 122.631 121.223 0.303 0.000 2.453 10 L HA 0.419 4.760 4.340 0.001 0.000 0.272 10 L C 1.728 178.646 176.870 0.080 0.000 1.182 10 L CA 0.197 55.096 54.840 0.098 0.000 0.858 10 L CB 0.959 43.048 42.059 0.050 0.000 1.120 10 L HN 0.984 nan 8.230 nan 0.000 0.474 11 S N 1.621 117.342 115.700 0.035 0.000 2.634 11 S HA 0.070 4.540 4.470 0.001 0.000 0.261 11 S C 1.123 175.734 174.600 0.018 0.000 1.271 11 S CA -0.415 57.807 58.200 0.035 0.000 0.985 11 S CB 1.092 64.308 63.200 0.027 0.000 0.968 11 S HN 0.713 nan 8.310 nan 0.000 0.568 12 E N 1.541 121.752 120.200 0.018 0.000 2.097 12 E HA -0.295 4.055 4.350 0.001 0.000 0.196 12 E C 1.924 178.524 176.600 0.001 0.000 1.000 12 E CA 1.632 58.040 56.400 0.012 0.000 0.804 12 E CB -0.570 29.136 29.700 0.011 0.000 0.740 12 E HN 0.817 nan 8.360 nan 0.000 0.454 13 R N 0.761 121.258 120.500 -0.006 0.000 2.093 13 R HA -0.007 4.333 4.340 0.001 0.000 0.224 13 R C 2.570 178.852 176.300 -0.030 0.000 1.101 13 R CA 1.258 57.349 56.100 -0.016 0.000 0.979 13 R CB -0.616 29.674 30.300 -0.016 0.000 0.877 13 R HN 0.314 nan 8.270 nan 0.000 0.441 14 G N 0.720 109.494 108.800 -0.043 0.000 2.440 14 G HA2 -0.272 3.688 3.960 0.001 0.000 0.218 14 G HA3 -0.272 3.688 3.960 0.001 0.000 0.218 14 G C 1.443 176.317 174.900 -0.043 0.000 1.154 14 G CA 0.578 45.633 45.100 -0.076 0.000 0.767 14 G HN 0.301 nan 8.290 nan 0.000 0.552 15 R N 0.408 120.899 120.500 -0.015 0.000 2.081 15 R HA 0.042 4.382 4.340 0.001 0.000 0.235 15 R C 3.038 179.334 176.300 -0.006 0.000 1.131 15 R CA 1.158 57.260 56.100 0.005 0.000 0.960 15 R CB -0.344 29.968 30.300 0.021 0.000 0.856 15 R HN 0.355 nan 8.270 nan 0.000 0.436 16 A N 1.063 123.876 122.820 -0.011 0.000 1.902 16 A HA -0.131 4.189 4.320 0.001 0.000 0.217 16 A C 2.148 179.719 177.584 -0.022 0.000 1.181 16 A CA 1.129 53.159 52.037 -0.013 0.000 0.623 16 A CB -0.515 18.478 19.000 -0.011 0.000 0.818 16 A HN 0.178 nan 8.150 nan 0.000 0.443 17 L N -1.163 120.041 121.223 -0.030 0.000 1.994 17 L HA -0.185 4.155 4.340 0.001 0.000 0.208 17 L C 2.575 179.419 176.870 -0.044 0.000 1.071 17 L CA 1.334 56.151 54.840 -0.039 0.000 0.745 17 L CB -0.559 41.471 42.059 -0.050 0.000 0.892 17 L HN 0.474 nan 8.230 nan 0.000 0.431 18 L N -0.205 120.990 121.223 -0.047 0.000 2.012 18 L HA -0.252 4.088 4.340 0.001 0.000 0.210 18 L C 2.318 179.147 176.870 -0.068 0.000 1.073 18 L CA 1.706 56.503 54.840 -0.072 0.000 0.748 18 L CB -0.564 41.446 42.059 -0.082 0.000 0.891 18 L HN 0.127 nan 8.230 nan 0.000 0.431 19 L N -0.671 120.529 121.223 -0.039 0.000 2.017 19 L HA -0.262 4.079 4.340 0.001 0.000 0.208 19 L C 2.636 179.493 176.870 -0.022 0.000 1.073 19 L CA 1.994 56.821 54.840 -0.022 0.000 0.745 19 L CB -0.332 41.722 42.059 -0.008 0.000 0.894 19 L HN 0.515 nan 8.230 nan 0.000 0.432 20 E N -0.588 119.598 120.200 -0.023 0.000 2.077 20 E HA -0.207 4.143 4.350 0.001 0.000 0.193 20 E C 1.995 178.580 176.600 -0.025 0.000 0.989 20 E CA 1.233 57.620 56.400 -0.021 0.000 0.800 20 E CB -0.215 29.472 29.700 -0.021 0.000 0.746 20 E HN 0.553 nan 8.360 nan 0.000 0.452 21 G N 0.200 108.978 108.800 -0.035 0.000 2.422 21 G HA2 -0.228 3.733 3.960 0.001 0.000 0.218 21 G HA3 -0.228 3.733 3.960 0.001 0.000 0.218 21 G C 1.526 176.405 174.900 -0.035 0.000 1.146 21 G CA 0.724 45.801 45.100 -0.039 0.000 0.769 21 G HN 0.432 nan 8.290 nan 0.000 0.547 22 G N 1.045 109.821 108.800 -0.040 0.000 2.446 22 G HA2 -0.198 3.763 3.960 0.001 0.000 0.217 22 G HA3 -0.198 3.763 3.960 0.001 0.000 0.217 22 G C 1.803 176.699 174.900 -0.006 0.000 1.168 22 G CA 1.169 46.253 45.100 -0.027 0.000 0.771 22 G HN 0.485 nan 8.290 nan 0.000 0.551 23 K N 0.806 121.203 120.400 -0.005 0.000 2.074 23 K HA -0.061 4.259 4.320 0.001 0.000 0.209 23 K C 2.871 179.472 176.600 0.001 0.000 1.048 23 K CA 1.166 57.454 56.287 0.002 0.000 0.926 23 K CB -0.342 32.157 32.500 -0.001 0.000 0.713 23 K HN 0.273 nan 8.250 nan 0.000 0.444 24 A N 1.345 124.161 122.820 -0.006 0.000 2.019 24 A HA -0.099 4.221 4.320 0.001 0.000 0.219 24 A C 1.952 179.534 177.584 -0.003 0.000 1.164 24 A CA 1.185 53.217 52.037 -0.007 0.000 0.644 24 A CB -0.453 18.538 19.000 -0.015 0.000 0.805 24 A HN 0.196 nan 8.150 nan 0.000 0.449 25 L N -1.522 119.701 121.223 -0.001 0.000 2.592 25 L HA 0.222 4.563 4.340 0.001 0.000 0.227 25 L C 1.499 178.381 176.870 0.021 0.000 1.127 25 L CA 0.482 55.327 54.840 0.008 0.000 0.884 25 L CB -0.088 41.974 42.059 0.004 0.000 1.065 25 L HN 0.560 nan 8.230 nan 0.000 0.457 26 G N 0.856 109.668 108.800 0.019 0.000 2.149 26 G HA2 -0.239 3.721 3.960 0.001 0.000 0.235 26 G HA3 -0.239 3.721 3.960 0.001 0.000 0.235 26 G C -0.159 174.763 174.900 0.036 0.000 1.018 26 G CA -0.167 44.950 45.100 0.027 0.000 0.728 26 G HN 0.225 nan 8.290 nan 0.000 0.508 27 L N -0.166 121.077 121.223 0.034 0.000 2.342 27 L HA 0.668 5.008 4.340 0.001 0.000 0.271 27 L C -0.553 176.346 176.870 0.047 0.000 1.008 27 L CA -1.178 53.691 54.840 0.049 0.000 0.818 27 L CB 1.921 44.010 42.059 0.051 0.000 1.296 27 L HN 0.094 nan 8.230 nan 0.000 0.427 28 D N 2.178 122.616 120.400 0.064 0.000 2.427 28 D HA 0.308 4.948 4.640 0.001 0.000 0.226 28 D C 0.153 176.506 176.300 0.088 0.000 1.076 28 D CA -0.145 53.886 54.000 0.053 0.000 0.849 28 D CB 1.126 41.947 40.800 0.034 0.000 1.052 28 D HN 0.413 nan 8.370 nan 0.000 0.515 29 L N 3.655 124.927 121.223 0.082 0.000 2.628 29 L HA 0.166 4.506 4.340 0.001 0.000 0.229 29 L C 2.219 179.141 176.870 0.086 0.000 1.137 29 L CA -0.201 54.726 54.840 0.145 0.000 0.909 29 L CB 0.050 42.162 42.059 0.089 0.000 1.137 29 L HN 0.386 nan 8.230 nan 0.000 0.470 30 K N 1.835 122.246 120.400 0.019 0.000 2.044 30 K HA -0.171 4.149 4.320 0.001 0.000 0.210 30 K C -0.636 175.932 176.600 -0.053 0.000 1.049 30 K CA 1.614 57.896 56.287 -0.008 0.000 0.927 30 K CB -0.592 31.897 32.500 -0.018 0.000 0.713 30 K HN 0.172 nan 8.250 nan 0.000 0.443 31 P HA -0.097 nan 4.420 nan 0.000 0.230 31 P C 0.120 177.224 177.300 -0.326 0.000 1.158 31 P CA 1.072 63.996 63.100 -0.294 0.000 0.769 31 P CB 0.111 31.528 31.700 -0.471 0.000 0.807 32 H N -2.133 116.978 119.070 0.069 0.000 2.755 32 H HA 0.273 4.830 4.556 0.001 0.000 0.273 32 H C 1.770 177.206 175.328 0.181 0.000 1.055 32 H CA -0.117 55.989 56.048 0.096 0.000 1.191 32 H CB -0.060 29.804 29.762 0.171 0.000 1.536 32 H HN 0.138 nan 8.280 nan 0.000 0.529 33 L N 0.591 121.938 121.223 0.206 0.000 2.042 33 L HA -0.190 4.151 4.340 0.001 0.000 0.210 33 L C 2.618 179.581 176.870 0.155 0.000 1.076 33 L CA 1.641 56.589 54.840 0.181 0.000 0.749 33 L CB -0.203 41.912 42.059 0.093 0.000 0.893 33 L HN 0.295 nan 8.230 nan 0.000 0.432 34 E N 0.393 120.649 120.200 0.094 0.000 2.077 34 E HA -0.250 4.100 4.350 0.001 0.000 0.193 34 E C 2.198 178.823 176.600 0.042 0.000 0.989 34 E CA 1.262 57.699 56.400 0.062 0.000 0.800 34 E CB 0.010 29.728 29.700 0.030 0.000 0.746 34 E HN 0.448 nan 8.360 nan 0.000 0.452 35 A N 0.340 123.161 122.820 0.001 0.000 1.877 35 A HA -0.149 4.171 4.320 0.001 0.000 0.216 35 A C 1.916 179.384 177.584 -0.194 0.000 1.186 35 A CA 1.348 53.307 52.037 -0.131 0.000 0.620 35 A CB -0.911 17.947 19.000 -0.237 0.000 0.822 35 A HN 0.371 nan 8.150 nan 0.000 0.443 36 F N -0.008 119.873 119.950 -0.115 0.000 2.234 36 F HA -0.090 4.437 4.527 0.000 0.000 0.299 36 F C 2.926 178.714 175.800 -0.021 0.000 1.087 36 F CA 1.369 59.204 58.000 -0.274 0.000 1.340 36 F CB -0.409 38.350 39.000 -0.403 0.000 1.031 36 F HN 0.254 nan 8.300 nan 0.000 0.500 37 S N -0.298 115.542 115.700 0.235 0.000 2.368 37 S HA -0.213 4.258 4.470 0.001 0.000 0.224 37 S C 2.311 177.065 174.600 0.256 0.000 1.029 37 S CA 1.194 59.554 58.200 0.267 0.000 0.988 37 S CB -0.151 63.157 63.200 0.180 0.000 0.838 37 S HN 0.198 nan 8.310 nan 0.000 0.462 38 R N 0.754 121.337 120.500 0.140 0.000 2.092 38 R HA 0.095 4.435 4.340 0.001 0.000 0.231 38 R C 2.129 178.497 176.300 0.114 0.000 1.119 38 R CA 1.257 57.413 56.100 0.092 0.000 0.970 38 R CB -1.073 29.237 30.300 0.017 0.000 0.864 38 R HN 0.455 nan 8.270 nan 0.000 0.440 39 L N -0.283 121.008 121.223 0.115 0.000 2.017 39 L HA -0.162 4.179 4.340 0.001 0.000 0.208 39 L C 1.912 179.029 176.870 0.412 0.000 1.073 39 L CA 1.878 56.830 54.840 0.186 0.000 0.745 39 L CB -1.066 41.050 42.059 0.096 0.000 0.894 39 L HN 0.306 nan 8.230 nan 0.000 0.432 40 Y N 0.379 120.934 120.300 0.425 0.000 2.128 40 Y HA -0.263 4.288 4.550 0.001 0.000 0.284 40 Y C 2.399 178.440 175.900 0.234 0.000 1.154 40 Y CA 1.842 60.191 58.100 0.413 0.000 1.149 40 Y CB -0.795 37.913 38.460 0.413 0.000 0.976 40 Y HN 0.270 nan 8.280 nan 0.000 0.505 41 A N 0.277 123.180 122.820 0.138 0.000 1.908 41 A HA -0.186 4.134 4.320 0.001 0.000 0.218 41 A C 2.435 180.022 177.584 0.004 0.000 1.181 41 A CA 1.801 53.839 52.037 0.002 0.000 0.627 41 A CB -1.187 17.856 19.000 0.072 0.000 0.818 41 A HN 0.576 nan 8.150 nan 0.000 0.445 42 L N -0.722 120.554 121.223 0.088 0.000 2.046 42 L HA -0.194 4.147 4.340 0.001 0.000 0.208 42 L C 2.597 179.611 176.870 0.239 0.000 1.077 42 L CA 1.284 56.210 54.840 0.144 0.000 0.747 42 L CB -0.417 41.710 42.059 0.113 0.000 0.896 42 L HN 0.431 nan 8.230 nan 0.000 0.432 43 L N -0.919 120.434 121.223 0.218 0.000 2.046 43 L HA -0.266 4.074 4.340 0.001 0.000 0.208 43 L C 2.698 179.522 176.870 -0.076 0.000 1.077 43 L CA 1.368 56.266 54.840 0.097 0.000 0.747 43 L CB -0.563 41.561 42.059 0.108 0.000 0.896 43 L HN 0.354 nan 8.230 nan 0.000 0.432 44 Q N -0.225 119.460 119.800 -0.192 0.000 2.030 44 Q HA -0.286 4.055 4.340 0.001 0.000 0.204 44 Q C 2.134 178.077 176.000 -0.094 0.000 0.986 44 Q CA 1.903 57.582 55.803 -0.207 0.000 0.843 44 Q CB -0.261 28.296 28.738 -0.303 0.000 0.904 44 Q HN 0.503 nan 8.270 nan 0.000 0.420 45 E N 0.648 120.822 120.200 -0.045 0.000 2.038 45 E HA -0.249 4.101 4.350 0.001 0.000 0.195 45 E C 2.008 178.613 176.600 0.009 0.000 1.000 45 E CA 1.180 57.577 56.400 -0.005 0.000 0.803 45 E CB -0.130 29.584 29.700 0.023 0.000 0.750 45 E HN 0.345 nan 8.360 nan 0.000 0.448 46 A N 0.838 123.687 122.820 0.049 0.000 1.883 46 A HA -0.226 4.094 4.320 0.001 0.000 0.217 46 A C 2.374 179.925 177.584 -0.054 0.000 1.186 46 A CA 2.479 54.533 52.037 0.029 0.000 0.624 46 A CB -0.930 18.098 19.000 0.048 0.000 0.822 46 A HN 0.481 nan 8.150 nan 0.000 0.444 47 S N -0.601 115.044 115.700 -0.091 0.000 2.447 47 S HA 0.059 4.529 4.470 0.001 0.000 0.233 47 S C 1.868 176.427 174.600 -0.068 0.000 1.006 47 S CA 1.145 59.285 58.200 -0.100 0.000 0.957 47 S CB -0.882 62.247 63.200 -0.119 0.000 0.773 47 S HN 0.706 nan 8.310 nan 0.000 0.507 48 G N 1.573 110.340 108.800 -0.055 0.000 2.534 48 G HA2 -0.017 3.943 3.960 0.001 0.000 0.217 48 G HA3 -0.017 3.943 3.960 0.001 0.000 0.217 48 G C 1.407 176.288 174.900 -0.031 0.000 1.128 48 G CA 0.193 45.269 45.100 -0.042 0.000 0.784 48 G HN 0.615 nan 8.290 nan 0.000 0.542 49 K N -0.129 120.253 120.400 -0.030 0.000 2.400 49 K HA 0.166 4.487 4.320 0.001 0.000 0.194 49 K C 0.141 176.725 176.600 -0.027 0.000 1.033 49 K CA -0.105 56.169 56.287 -0.023 0.000 1.021 49 K CB 0.714 33.205 32.500 -0.016 0.000 0.808 49 K HN 0.155 nan 8.250 nan 0.000 0.505 50 V N 2.509 122.401 119.914 -0.036 0.000 2.509 50 V HA 0.039 4.159 4.120 0.001 0.000 0.284 50 V C 0.888 176.964 176.094 -0.031 0.000 1.047 50 V CA -0.540 61.738 62.300 -0.037 0.000 0.952 50 V CB 1.381 33.176 31.823 -0.048 0.000 0.988 50 V HN 0.143 nan 8.190 nan 0.000 0.469 51 N N 2.883 121.567 118.700 -0.026 0.000 2.106 51 N HA -0.015 4.725 4.740 0.001 0.000 0.188 51 N C 1.396 176.892 175.510 -0.022 0.000 1.029 51 N CA 1.383 54.420 53.050 -0.022 0.000 0.848 51 N CB -0.113 38.363 38.487 -0.018 0.000 1.007 51 N HN 0.649 nan 8.380 nan 0.000 0.423 52 L N -0.162 121.047 121.223 -0.024 0.000 2.477 52 L HA 0.112 4.453 4.340 0.001 0.000 0.220 52 L C 0.686 177.541 176.870 -0.026 0.000 1.106 52 L CA 0.366 55.192 54.840 -0.022 0.000 0.851 52 L CB 0.013 42.059 42.059 -0.020 0.000 0.994 52 L HN 0.177 nan 8.230 nan 0.000 0.462 53 T N -2.655 111.880 114.554 -0.032 0.000 2.926 53 T HA 0.847 5.198 4.350 0.001 0.000 0.289 53 T C -0.546 174.128 174.700 -0.043 0.000 1.054 53 T CA -0.549 61.529 62.100 -0.038 0.000 1.015 53 T CB 2.696 71.537 68.868 -0.045 0.000 1.167 53 T HN 0.005 nan 8.240 nan 0.000 0.526 54 A N 0.934 123.726 122.820 -0.047 0.000 2.572 54 A HA 0.696 5.017 4.320 0.001 0.000 0.295 54 A C -0.929 176.618 177.584 -0.061 0.000 1.072 54 A CA -0.940 51.066 52.037 -0.052 0.000 0.691 54 A CB 1.232 20.209 19.000 -0.038 0.000 1.291 54 A HN 1.013 nan 8.150 nan 0.000 0.404 55 L N 1.385 122.564 121.223 -0.074 0.000 2.514 55 L HA 0.217 4.558 4.340 0.001 0.000 0.280 55 L C 1.011 177.851 176.870 -0.049 0.000 1.223 55 L CA 0.688 55.478 54.840 -0.083 0.000 0.864 55 L CB 0.104 42.101 42.059 -0.103 0.000 1.118 55 L HN 0.782 nan 8.230 nan 0.000 0.494 56 R N 2.607 123.075 120.500 -0.053 0.000 2.801 56 R HA 0.318 4.658 4.340 0.001 0.000 0.273 56 R C 0.368 176.675 176.300 0.012 0.000 1.080 56 R CA -0.009 56.077 56.100 -0.024 0.000 1.197 56 R CB -0.093 30.192 30.300 -0.026 0.000 1.109 56 R HN 0.908 nan 8.270 nan 0.000 0.535 57 G N 0.090 108.898 108.800 0.013 0.000 2.647 57 G HA2 -0.161 3.799 3.960 0.001 0.000 0.234 57 G HA3 -0.161 3.799 3.960 0.001 0.000 0.234 57 G C 0.615 175.538 174.900 0.039 0.000 1.252 57 G CA -0.177 44.941 45.100 0.031 0.000 0.846 57 G HN 0.855 nan 8.290 nan 0.000 0.589 58 E N 0.081 120.311 120.200 0.051 0.000 2.070 58 E HA -0.243 4.107 4.350 0.001 0.000 0.197 58 E C 2.051 178.549 176.600 -0.171 0.000 1.004 58 E CA 1.709 58.056 56.400 -0.089 0.000 0.805 58 E CB -0.106 29.518 29.700 -0.127 0.000 0.744 58 E HN 0.770 nan 8.360 nan 0.000 0.451 59 E N 0.409 120.547 120.200 -0.104 0.000 2.085 59 E HA -0.281 4.069 4.350 0.001 0.000 0.194 59 E C 2.077 178.614 176.600 -0.105 0.000 0.994 59 E CA 1.594 57.933 56.400 -0.101 0.000 0.801 59 E CB -0.109 29.552 29.700 -0.066 0.000 0.743 59 E HN 0.351 nan 8.360 nan 0.000 0.453 60 E N -0.301 119.854 120.200 -0.076 0.000 2.077 60 E HA -0.168 4.183 4.350 0.001 0.000 0.193 60 E C 2.063 178.629 176.600 -0.056 0.000 0.989 60 E CA 1.333 57.697 56.400 -0.061 0.000 0.800 60 E CB 0.141 29.827 29.700 -0.024 0.000 0.746 60 E HN 0.191 nan 8.360 nan 0.000 0.452 61 V N 0.342 120.193 119.914 -0.104 0.000 2.261 61 V HA -0.249 3.871 4.120 0.001 0.000 0.246 61 V C 2.405 178.215 176.094 -0.472 0.000 1.047 61 V CA 1.501 63.653 62.300 -0.247 0.000 1.015 61 V CB -0.361 31.285 31.823 -0.295 0.000 0.642 61 V HN 0.216 nan 8.190 nan 0.000 0.446 62 V N -0.340 119.330 119.914 -0.407 0.000 2.287 62 V HA -0.230 3.890 4.120 0.001 0.000 0.248 62 V C 2.313 178.331 176.094 -0.127 0.000 1.053 62 V CA 2.142 64.296 62.300 -0.244 0.000 1.027 62 V CB -0.383 31.359 31.823 -0.134 0.000 0.646 62 V HN 0.400 nan 8.190 nan 0.000 0.447 63 V N -0.950 118.883 119.914 -0.136 0.000 2.331 63 V HA -0.046 4.075 4.120 0.001 0.000 0.242 63 V C 2.236 178.235 176.094 -0.158 0.000 1.034 63 V CA 1.297 63.528 62.300 -0.115 0.000 1.027 63 V CB -0.512 31.249 31.823 -0.103 0.000 0.667 63 V HN 0.378 nan 8.190 nan 0.000 0.457 64 K N -0.906 119.352 120.400 -0.235 0.000 2.487 64 K HA 0.071 4.391 4.320 0.001 0.000 0.192 64 K C 1.364 177.510 176.600 -0.757 0.000 1.027 64 K CA 0.748 56.770 56.287 -0.441 0.000 1.054 64 K CB -0.085 32.122 32.500 -0.489 0.000 0.824 64 K HN 0.623 nan 8.250 nan 0.000 0.510 65 H N -2.175 116.755 119.070 -0.233 0.000 1.855 65 H HA 0.125 4.681 4.556 0.001 0.000 0.178 65 H C 1.617 176.949 175.328 0.008 0.000 0.923 65 H CA -0.102 55.755 56.048 -0.318 0.000 0.993 65 H CB -0.044 29.295 29.762 -0.704 0.000 1.078 65 H HN -0.053 nan 8.280 nan 0.000 0.349 66 F N 2.027 122.020 119.950 0.073 0.000 2.051 66 F HA -0.075 4.452 4.527 0.001 0.000 0.296 66 F C 2.678 178.449 175.800 -0.048 0.000 1.122 66 F CA 0.927 58.974 58.000 0.078 0.000 1.201 66 F CB -1.110 37.827 39.000 -0.104 0.000 0.978 66 F HN -0.017 nan 8.300 nan 0.000 0.472 67 L N -0.406 120.872 121.223 0.091 0.000 2.056 67 L HA -0.218 4.122 4.340 0.001 0.000 0.207 67 L C 2.200 179.071 176.870 0.000 0.000 1.078 67 L CA 1.669 56.506 54.840 -0.006 0.000 0.749 67 L CB -0.670 41.364 42.059 -0.042 0.000 0.901 67 L HN 0.094 nan 8.230 nan 0.000 0.433 68 D N -0.359 120.029 120.400 -0.020 0.000 2.123 68 D HA -0.182 4.459 4.640 0.001 0.000 0.196 68 D C 2.233 178.547 176.300 0.023 0.000 0.992 68 D CA 1.538 55.517 54.000 -0.034 0.000 0.833 68 D CB 0.153 40.885 40.800 -0.114 0.000 0.954 68 D HN 0.080 nan 8.370 nan 0.000 0.455 69 S N -0.652 115.105 115.700 0.095 0.000 2.382 69 S HA -0.068 4.402 4.470 0.001 0.000 0.228 69 S C 1.966 176.601 174.600 0.058 0.000 1.027 69 S CA 0.541 58.823 58.200 0.136 0.000 0.991 69 S CB -0.234 63.155 63.200 0.314 0.000 0.823 69 S HN 0.334 nan 8.310 nan 0.000 0.469 70 L N 1.795 123.049 121.223 0.052 0.000 2.465 70 L HA -0.045 4.295 4.340 0.001 0.000 0.224 70 L C 2.606 179.472 176.870 -0.008 0.000 1.145 70 L CA 1.118 55.959 54.840 0.002 0.000 0.834 70 L CB -1.041 41.015 42.059 -0.004 0.000 0.944 70 L HN 0.477 nan 8.230 nan 0.000 0.451 71 T N -2.696 111.862 114.554 0.007 0.000 2.929 71 T HA -0.169 4.181 4.350 0.001 0.000 0.271 71 T C 1.780 176.510 174.700 0.051 0.000 1.085 71 T CA 0.714 62.827 62.100 0.020 0.000 1.125 71 T CB -0.394 68.483 68.868 0.014 0.000 0.874 71 T HN 0.280 nan 8.240 nan 0.000 0.494 72 L N 0.124 121.365 121.223 0.029 0.000 2.129 72 L HA -0.009 4.331 4.340 0.001 0.000 0.212 72 L C 2.399 179.393 176.870 0.206 0.000 1.087 72 L CA 1.220 56.109 54.840 0.083 0.000 0.757 72 L CB -0.566 41.398 42.059 -0.158 0.000 0.896 72 L HN 0.335 nan 8.230 nan 0.000 0.434 73 L N -0.827 120.435 121.223 0.065 0.000 2.610 73 L HA -0.046 4.294 4.340 0.001 0.000 0.232 73 L C 2.243 179.224 176.870 0.185 0.000 1.149 73 L CA -0.044 54.886 54.840 0.150 0.000 0.872 73 L CB -0.421 41.662 42.059 0.040 0.000 0.992 73 L HN 0.195 nan 8.230 nan 0.000 0.447 74 R N 0.297 120.888 120.500 0.152 0.000 2.236 74 R HA 0.147 4.487 4.340 0.001 0.000 0.208 74 R C 0.447 176.827 176.300 0.134 0.000 1.036 74 R CA 0.462 56.631 56.100 0.114 0.000 1.001 74 R CB -0.210 30.135 30.300 0.076 0.000 0.896 74 R HN 0.307 nan 8.270 nan 0.000 0.464 75 L N 3.121 124.473 121.223 0.215 0.000 2.275 75 L HA 0.278 4.618 4.340 0.001 0.000 0.288 75 L C -1.868 175.075 176.870 0.123 0.000 1.046 75 L CA -1.915 53.019 54.840 0.157 0.000 0.805 75 L CB 1.710 43.870 42.059 0.169 0.000 1.193 75 L HN -0.228 nan 8.230 nan 0.000 0.426 76 P HA 0.138 nan 4.420 nan 0.000 0.226 76 P C 0.058 177.251 177.300 -0.179 0.000 1.783 76 P CA 0.181 63.271 63.100 -0.017 0.000 0.980 76 P CB -0.005 31.691 31.700 -0.007 0.000 1.967 77 L N -1.236 119.697 121.223 -0.483 0.000 3.229 77 L HA 0.348 4.689 4.340 0.001 0.000 0.286 77 L C 0.036 176.340 176.870 -0.944 0.000 1.239 77 L CA -0.084 54.268 54.840 -0.812 0.000 1.035 77 L CB 0.223 41.620 42.059 -1.103 0.000 1.408 77 L HN 0.149 nan 8.230 nan 0.000 0.593 78 W N 0.258 121.573 121.300 0.026 0.000 1.894 78 W HA 0.367 5.028 4.660 0.000 0.000 0.342 78 W C 0.025 176.558 176.519 0.022 0.000 0.861 78 W CA -0.405 56.955 57.345 0.025 0.000 2.584 78 W CB 0.303 29.777 29.460 0.024 0.000 1.373 78 W HN -0.012 nan 8.180 nan 0.000 0.599 79 Q N 1.160 121.030 119.800 0.117 0.000 2.278 79 Q HA 0.631 4.972 4.340 0.001 0.000 0.257 79 Q C 0.683 176.725 176.000 0.070 0.000 0.928 79 Q CA 0.022 55.878 55.803 0.088 0.000 0.932 79 Q CB 1.750 30.515 28.738 0.045 0.000 1.221 79 Q HN 0.239 nan 8.270 nan 0.000 0.434 80 G N 3.077 111.920 108.800 0.072 0.000 2.685 80 G HA2 -0.160 3.801 3.960 0.001 0.000 0.387 80 G HA3 -0.160 3.801 3.960 0.001 0.000 0.387 80 G C -2.718 172.221 174.900 0.066 0.000 1.324 80 G CA -1.190 43.943 45.100 0.056 0.000 0.878 80 G HN 0.506 nan 8.290 nan 0.000 0.527 81 P HA 0.357 nan 4.420 nan 0.000 0.218 81 P C 0.410 177.745 177.300 0.059 0.000 1.793 81 P CA -0.256 62.874 63.100 0.049 0.000 0.941 81 P CB -0.319 31.400 31.700 0.031 0.000 1.919 82 L N 0.574 121.848 121.223 0.085 0.000 2.426 82 L HA 0.198 4.539 4.340 0.001 0.000 0.271 82 L C 1.267 178.210 176.870 0.122 0.000 1.169 82 L CA -0.298 54.601 54.840 0.098 0.000 0.836 82 L CB 0.411 42.543 42.059 0.122 0.000 1.112 82 L HN 0.014 nan 8.230 nan 0.000 0.465 83 R N 2.205 122.776 120.500 0.117 0.000 2.248 83 R HA 0.384 4.724 4.340 0.001 0.000 0.328 83 R C -1.017 175.470 176.300 0.312 0.000 1.067 83 R CA -0.313 55.888 56.100 0.168 0.000 0.924 83 R CB 0.801 31.130 30.300 0.048 0.000 1.013 83 R HN 0.335 nan 8.270 nan 0.000 0.454 84 V N 5.223 125.321 119.914 0.308 0.000 2.604 84 V HA 0.342 4.462 4.120 0.001 0.000 0.305 84 V C -0.643 175.515 176.094 0.107 0.000 1.043 84 V CA -0.983 61.467 62.300 0.249 0.000 0.888 84 V CB 1.877 33.834 31.823 0.223 0.000 0.995 84 V HN 0.514 nan 8.190 nan 0.000 0.429 85 L N 3.493 124.638 121.223 -0.130 0.000 2.296 85 L HA 0.667 5.007 4.340 0.001 0.000 0.286 85 L C -0.568 176.162 176.870 -0.233 0.000 1.023 85 L CA 0.090 54.681 54.840 -0.416 0.000 0.812 85 L CB 1.503 42.958 42.059 -1.005 0.000 1.223 85 L HN 0.689 nan 8.230 nan 0.000 0.421 86 D N 4.744 125.035 120.400 -0.182 0.000 2.412 86 D HA 0.225 4.865 4.640 0.001 0.000 0.224 86 D C -1.057 175.159 176.300 -0.140 0.000 1.093 86 D CA -0.240 53.691 54.000 -0.114 0.000 0.850 86 D CB 0.939 41.697 40.800 -0.070 0.000 1.046 86 D HN 0.476 nan 8.370 nan 0.000 0.507 87 L N 3.682 124.824 121.223 -0.135 0.000 2.281 87 L HA 0.523 4.863 4.340 0.001 0.000 0.285 87 L C 1.060 177.909 176.870 -0.035 0.000 1.074 87 L CA 0.459 55.222 54.840 -0.128 0.000 0.817 87 L CB 1.004 42.987 42.059 -0.128 0.000 1.168 87 L HN 0.631 nan 8.230 nan 0.000 0.434 88 G N 2.661 111.452 108.800 -0.016 0.000 2.324 88 G HA2 -0.323 3.638 3.960 0.001 0.000 0.292 88 G HA3 -0.323 3.638 3.960 0.001 0.000 0.292 88 G C 0.746 175.673 174.900 0.044 0.000 1.079 88 G CA 0.594 45.711 45.100 0.027 0.000 1.026 88 G HN 0.880 nan 8.290 nan 0.000 0.506 89 T N -0.819 113.755 114.554 0.035 0.000 2.962 89 T HA 0.310 4.661 4.350 0.001 0.000 0.270 89 T C 2.569 177.328 174.700 0.099 0.000 1.088 89 T CA 2.477 64.608 62.100 0.052 0.000 1.127 89 T CB -0.538 68.338 68.868 0.013 0.000 0.883 89 T HN 2.378 nan 8.240 nan 0.000 0.493 90 G N 0.806 109.660 108.800 0.090 0.000 2.602 90 G HA2 -0.324 3.637 3.960 0.001 0.000 0.310 90 G HA3 -0.324 3.637 3.960 0.001 0.000 0.310 90 G C 1.136 176.104 174.900 0.113 0.000 1.183 90 G CA 0.416 45.575 45.100 0.099 0.000 0.979 90 G HN 1.150 nan 8.290 nan 0.000 0.545 91 A N 0.596 123.513 122.820 0.162 0.000 2.251 91 A HA 0.576 4.896 4.320 0.001 0.000 0.209 91 A C 2.050 179.724 177.584 0.151 0.000 1.187 91 A CA 1.744 53.886 52.037 0.176 0.000 0.823 91 A CB -0.632 18.429 19.000 0.102 0.000 0.846 91 A HN 2.852 nan 8.150 nan 0.000 0.486 92 G N -1.572 107.230 108.800 0.003 0.000 2.245 92 G HA2 -0.072 3.888 3.960 0.001 0.000 0.130 92 G HA3 -0.072 3.888 3.960 0.001 0.000 0.130 92 G C -0.444 174.133 174.900 -0.539 0.000 1.040 92 G CA -0.468 44.480 45.100 -0.252 0.000 0.713 92 G HN 0.280 nan 8.290 nan 0.000 0.488 93 F N -0.191 119.819 119.950 0.100 0.000 2.529 93 F HA 0.584 5.112 4.527 0.001 0.000 0.320 93 F C -1.548 174.291 175.800 0.064 0.000 1.118 93 F CA -2.430 55.634 58.000 0.107 0.000 0.915 93 F CB 2.566 41.663 39.000 0.163 0.000 1.161 93 F HN -0.110 nan 8.300 nan 0.000 0.445 94 P HA 0.117 nan 4.420 nan 0.000 0.257 94 P C 1.265 178.582 177.300 0.029 0.000 1.281 94 P CA 0.391 63.604 63.100 0.188 0.000 0.826 94 P CB 0.311 32.070 31.700 0.099 0.000 1.237 95 G N 1.171 109.947 108.800 -0.040 0.000 2.446 95 G HA2 -0.227 3.733 3.960 0.001 0.000 0.217 95 G HA3 -0.227 3.733 3.960 0.001 0.000 0.217 95 G C 1.465 176.273 174.900 -0.153 0.000 1.168 95 G CA 0.516 45.553 45.100 -0.106 0.000 0.771 95 G HN 0.232 nan 8.290 nan 0.000 0.551 96 L N 0.799 121.891 121.223 -0.219 0.000 2.027 96 L HA -0.028 4.312 4.340 0.001 0.000 0.206 96 L C 0.119 176.849 176.870 -0.234 0.000 1.074 96 L CA 1.034 55.719 54.840 -0.259 0.000 0.745 96 L CB -1.143 40.702 42.059 -0.356 0.000 0.898 96 L HN 0.193 nan 8.230 nan 0.000 0.433 97 P HA -0.193 nan 4.420 nan 0.000 0.216 97 P C 1.748 179.021 177.300 -0.045 0.000 1.150 97 P CA 1.091 64.231 63.100 0.066 0.000 0.837 97 P CB 0.047 31.979 31.700 0.386 0.000 0.786 98 L N 0.267 121.424 121.223 -0.110 0.000 2.012 98 L HA -0.168 4.172 4.340 0.001 0.000 0.210 98 L C 2.255 178.994 176.870 -0.218 0.000 1.073 98 L CA 2.131 56.838 54.840 -0.223 0.000 0.748 98 L CB -1.191 40.672 42.059 -0.328 0.000 0.891 98 L HN -0.224 nan 8.230 nan 0.000 0.431 99 K N 0.056 120.338 120.400 -0.197 0.000 2.097 99 K HA -0.108 4.212 4.320 0.001 0.000 0.206 99 K C 1.937 178.408 176.600 -0.215 0.000 1.049 99 K CA 1.877 58.061 56.287 -0.173 0.000 0.933 99 K CB -0.547 31.861 32.500 -0.154 0.000 0.717 99 K HN 0.490 nan 8.250 nan 0.000 0.442 100 I N -0.035 120.350 120.570 -0.308 0.000 2.226 100 I HA -0.238 3.932 4.170 0.001 0.000 0.245 100 I C 1.714 177.502 176.117 -0.549 0.000 1.100 100 I CA 1.046 62.088 61.300 -0.430 0.000 1.374 100 I CB -0.021 37.553 38.000 -0.709 0.000 1.057 100 I HN -0.043 nan 8.210 nan 0.000 0.413 101 V N -0.317 119.320 119.914 -0.461 0.000 3.174 101 V HA 0.078 4.199 4.120 0.001 0.000 0.254 101 V C 0.887 176.870 176.094 -0.185 0.000 1.120 101 V CA 0.704 62.718 62.300 -0.477 0.000 1.114 101 V CB -0.394 31.296 31.823 -0.222 0.000 0.756 101 V HN 0.254 nan 8.190 nan 0.000 0.467 102 R N 0.481 120.896 120.500 -0.142 0.000 2.587 102 R HA 0.305 4.645 4.340 0.001 0.000 0.283 102 R C -2.235 174.043 176.300 -0.036 0.000 1.472 102 R CA -1.933 54.142 56.100 -0.043 0.000 1.578 102 R CB 0.742 31.035 30.300 -0.013 0.000 1.130 102 R HN 0.257 nan 8.270 nan 0.000 0.602 103 P HA -0.064 nan 4.420 nan 0.000 0.222 103 P C 0.727 178.028 177.300 0.003 0.000 1.147 103 P CA 0.899 63.988 63.100 -0.020 0.000 0.790 103 P CB 0.463 32.166 31.700 0.005 0.000 0.780 104 E N -0.685 119.530 120.200 0.025 0.000 2.274 104 E HA -0.013 4.337 4.350 0.001 0.000 0.194 104 E C 0.464 177.091 176.600 0.044 0.000 0.996 104 E CA 0.007 56.429 56.400 0.036 0.000 0.840 104 E CB -0.242 29.487 29.700 0.048 0.000 0.772 104 E HN 0.291 nan 8.360 nan 0.000 0.491 105 L N 2.069 123.323 121.223 0.052 0.000 2.499 105 L HA 0.015 4.355 4.340 0.001 0.000 0.273 105 L C 0.621 177.523 176.870 0.054 0.000 1.195 105 L CA 0.248 55.133 54.840 0.075 0.000 0.882 105 L CB 0.147 42.257 42.059 0.083 0.000 1.133 105 L HN 0.047 nan 8.230 nan 0.000 0.483 106 E N 3.949 124.192 120.200 0.071 0.000 1.941 106 E HA 0.231 4.581 4.350 0.001 0.000 0.275 106 E C -1.126 175.532 176.600 0.096 0.000 1.113 106 E CA -0.742 55.697 56.400 0.065 0.000 0.878 106 E CB 0.751 30.485 29.700 0.057 0.000 1.070 106 E HN 0.310 nan 8.360 nan 0.000 0.399 107 L N 5.455 126.717 121.223 0.065 0.000 2.296 107 L HA 0.369 4.709 4.340 0.001 0.000 0.286 107 L C -1.298 175.610 176.870 0.064 0.000 1.023 107 L CA -0.705 54.170 54.840 0.060 0.000 0.812 107 L CB 1.729 43.789 42.059 0.001 0.000 1.223 107 L HN 0.274 nan 8.230 nan 0.000 0.421 108 V N 6.496 126.459 119.914 0.082 0.000 2.378 108 V HA 0.403 4.523 4.120 0.001 0.000 0.288 108 V C -0.486 175.587 176.094 -0.035 0.000 1.016 108 V CA -0.532 61.806 62.300 0.063 0.000 0.840 108 V CB 1.387 33.315 31.823 0.176 0.000 0.994 108 V HN 0.511 nan 8.190 nan 0.000 0.431 109 L N 6.261 127.466 121.223 -0.030 0.000 2.262 109 L HA 0.543 4.884 4.340 0.001 0.000 0.288 109 L C -0.096 176.753 176.870 -0.036 0.000 1.035 109 L CA -0.020 54.789 54.840 -0.050 0.000 0.820 109 L CB 1.423 43.456 42.059 -0.043 0.000 1.204 109 L HN 0.356 nan 8.230 nan 0.000 0.424 110 V N 2.472 122.342 119.914 -0.074 0.000 2.472 110 V HA 0.549 4.669 4.120 0.001 0.000 0.290 110 V C -0.394 175.702 176.094 0.002 0.000 1.037 110 V CA -0.434 61.834 62.300 -0.054 0.000 0.908 110 V CB 1.839 33.568 31.823 -0.157 0.000 0.985 110 V HN 0.742 nan 8.190 nan 0.000 0.454 111 D N 2.243 122.688 120.400 0.074 0.000 2.736 111 D HA 0.451 5.091 4.640 0.001 0.000 0.223 111 D C 0.303 176.737 176.300 0.224 0.000 1.231 111 D CA -0.211 53.857 54.000 0.113 0.000 0.818 111 D CB 2.751 43.612 40.800 0.103 0.000 1.587 111 D HN 0.508 nan 8.370 nan 0.000 0.463 112 A N 1.760 124.696 122.820 0.194 0.000 2.167 112 A HA 0.121 4.441 4.320 0.001 0.000 0.214 112 A C 0.815 178.669 177.584 0.450 0.000 1.151 112 A CA 0.735 52.927 52.037 0.258 0.000 0.735 112 A CB 0.053 19.134 19.000 0.135 0.000 0.802 112 A HN 0.389 nan 8.150 nan 0.000 0.467 113 T N -0.092 114.630 114.554 0.279 0.000 2.753 113 T HA 0.267 4.617 4.350 0.001 0.000 0.297 113 T C 1.058 175.707 174.700 -0.084 0.000 0.981 113 T CA -0.493 61.687 62.100 0.134 0.000 0.956 113 T CB 1.412 70.316 68.868 0.059 0.000 0.936 113 T HN 0.440 nan 8.240 nan 0.000 0.463 114 R N 2.985 123.198 120.500 -0.478 0.000 2.105 114 R HA -0.107 4.233 4.340 0.001 0.000 0.239 114 R C 2.183 178.230 176.300 -0.422 0.000 1.135 114 R CA 1.523 57.038 56.100 -0.974 0.000 0.967 114 R CB 0.023 29.420 30.300 -1.505 0.000 0.861 114 R HN 0.473 nan 8.270 nan 0.000 0.442 115 K N 0.210 120.459 120.400 -0.251 0.000 2.097 115 K HA -0.118 4.202 4.320 0.001 0.000 0.205 115 K C 1.745 178.317 176.600 -0.047 0.000 1.050 115 K CA 1.225 57.435 56.287 -0.130 0.000 0.938 115 K CB 0.186 32.630 32.500 -0.094 0.000 0.718 115 K HN 0.007 nan 8.250 nan 0.000 0.442 116 K N 0.387 120.766 120.400 -0.034 0.000 2.026 116 K HA -0.106 4.215 4.320 0.001 0.000 0.208 116 K C 2.117 178.761 176.600 0.073 0.000 1.048 116 K CA 1.183 57.490 56.287 0.034 0.000 0.929 116 K CB -0.548 31.974 32.500 0.037 0.000 0.713 116 K HN 0.041 nan 8.250 nan 0.000 0.439 117 V N 1.941 121.864 119.914 0.016 0.000 2.332 117 V HA -0.268 3.853 4.120 0.001 0.000 0.248 117 V C 2.560 178.660 176.094 0.009 0.000 1.055 117 V CA 2.015 64.329 62.300 0.024 0.000 1.038 117 V CB -0.874 30.962 31.823 0.023 0.000 0.651 117 V HN 0.324 nan 8.190 nan 0.000 0.450 118 A N -0.493 122.313 122.820 -0.023 0.000 1.908 118 A HA -0.261 4.059 4.320 0.001 0.000 0.218 118 A C 2.120 179.718 177.584 0.022 0.000 1.181 118 A CA 2.162 54.187 52.037 -0.020 0.000 0.627 118 A CB -0.722 18.251 19.000 -0.044 0.000 0.818 118 A HN 0.557 nan 8.150 nan 0.000 0.445 119 F N 0.692 120.606 119.950 -0.060 0.000 2.102 119 F HA -0.141 4.387 4.527 0.001 0.000 0.298 119 F C 2.207 177.976 175.800 -0.051 0.000 1.105 119 F CA 1.982 59.954 58.000 -0.048 0.000 1.239 119 F CB -0.325 38.653 39.000 -0.037 0.000 0.991 119 F HN 0.020 nan 8.300 nan 0.000 0.474 120 V N 0.417 120.337 119.914 0.010 0.000 2.332 120 V HA -0.291 3.829 4.120 0.001 0.000 0.248 120 V C 2.356 178.338 176.094 -0.187 0.000 1.055 120 V CA 2.193 64.425 62.300 -0.113 0.000 1.038 120 V CB -0.761 31.061 31.823 -0.002 0.000 0.651 120 V HN 0.327 nan 8.190 nan 0.000 0.450 121 E N 1.046 121.173 120.200 -0.121 0.000 2.110 121 E HA -0.234 4.116 4.350 0.001 0.000 0.193 121 E C 2.307 178.814 176.600 -0.155 0.000 0.988 121 E CA 1.733 58.068 56.400 -0.107 0.000 0.804 121 E CB -0.318 29.347 29.700 -0.058 0.000 0.745 121 E HN 0.718 nan 8.360 nan 0.000 0.458 122 R N -0.117 120.258 120.500 -0.209 0.000 2.115 122 R HA 0.095 4.435 4.340 0.001 0.000 0.226 122 R C 2.215 178.335 176.300 -0.301 0.000 1.100 122 R CA 1.294 57.259 56.100 -0.225 0.000 0.980 122 R CB -0.500 29.673 30.300 -0.211 0.000 0.875 122 R HN 0.114 nan 8.270 nan 0.000 0.445 123 A N 1.820 124.362 122.820 -0.464 0.000 1.877 123 A HA -0.062 4.258 4.320 0.001 0.000 0.216 123 A C 2.238 179.663 177.584 -0.264 0.000 1.186 123 A CA 1.401 53.174 52.037 -0.441 0.000 0.620 123 A CB -0.512 18.139 19.000 -0.582 0.000 0.822 123 A HN 0.339 nan 8.150 nan 0.000 0.443 124 I N -0.586 119.850 120.570 -0.223 0.000 2.163 124 I HA -0.294 3.877 4.170 0.001 0.000 0.243 124 I C 2.568 178.607 176.117 -0.131 0.000 1.085 124 I CA 1.964 63.169 61.300 -0.159 0.000 1.347 124 I CB -0.320 37.606 38.000 -0.123 0.000 1.044 124 I HN 0.526 nan 8.210 nan 0.000 0.408 125 E N 0.919 121.043 120.200 -0.126 0.000 2.038 125 E HA -0.195 4.155 4.350 0.001 0.000 0.195 125 E C 2.135 178.677 176.600 -0.097 0.000 1.000 125 E CA 1.860 58.201 56.400 -0.098 0.000 0.803 125 E CB -0.140 29.506 29.700 -0.092 0.000 0.750 125 E HN 0.234 nan 8.360 nan 0.000 0.448 126 V N 0.761 120.604 119.914 -0.118 0.000 2.343 126 V HA -0.217 3.904 4.120 0.001 0.000 0.247 126 V C 2.327 178.366 176.094 -0.092 0.000 1.051 126 V CA 1.681 63.920 62.300 -0.100 0.000 1.036 126 V CB -0.448 31.307 31.823 -0.113 0.000 0.654 126 V HN 0.354 nan 8.190 nan 0.000 0.451 127 L N 0.483 121.636 121.223 -0.116 0.000 2.610 127 L HA 0.200 4.540 4.340 0.001 0.000 0.232 127 L C 1.726 178.538 176.870 -0.096 0.000 1.149 127 L CA 0.778 55.549 54.840 -0.115 0.000 0.872 127 L CB -0.881 41.083 42.059 -0.159 0.000 0.992 127 L HN 0.571 nan 8.230 nan 0.000 0.447 128 G N 1.104 109.853 108.800 -0.085 0.000 2.249 128 G HA2 -0.293 3.668 3.960 0.001 0.000 0.273 128 G HA3 -0.293 3.668 3.960 0.001 0.000 0.273 128 G C 0.217 175.076 174.900 -0.068 0.000 1.036 128 G CA -0.076 44.984 45.100 -0.067 0.000 0.824 128 G HN 0.281 nan 8.290 nan 0.000 0.504 129 L N -0.172 120.999 121.223 -0.086 0.000 2.416 129 L HA 0.365 4.706 4.340 0.001 0.000 0.272 129 L C 0.496 177.329 176.870 -0.062 0.000 1.161 129 L CA -0.105 54.684 54.840 -0.085 0.000 0.845 129 L CB 0.610 42.602 42.059 -0.112 0.000 1.119 129 L HN -0.044 nan 8.230 nan 0.000 0.464 130 K N 2.052 122.423 120.400 -0.047 0.000 2.221 130 K HA 0.462 4.783 4.320 0.001 0.000 0.258 130 K C 0.582 177.167 176.600 -0.025 0.000 0.944 130 K CA -0.171 56.096 56.287 -0.032 0.000 0.823 130 K CB 1.793 34.279 32.500 -0.023 0.000 1.113 130 K HN 0.801 nan 8.250 nan 0.000 0.431 131 G N 0.764 109.554 108.800 -0.017 0.000 2.132 131 G HA2 -0.171 3.790 3.960 0.001 0.000 0.228 131 G HA3 -0.171 3.790 3.960 0.001 0.000 0.228 131 G C -0.145 174.753 174.900 -0.004 0.000 1.000 131 G CA 0.152 45.249 45.100 -0.005 0.000 0.693 131 G HN 0.811 nan 8.290 nan 0.000 0.515 132 A N -0.133 122.676 122.820 -0.018 0.000 2.414 132 A HA 1.016 5.336 4.320 0.001 0.000 0.306 132 A C -0.035 177.538 177.584 -0.018 0.000 1.054 132 A CA 0.047 52.071 52.037 -0.022 0.000 0.724 132 A CB 1.349 20.316 19.000 -0.055 0.000 1.267 132 A HN 1.538 nan 8.150 nan 0.000 0.418 133 R N 0.831 121.330 120.500 -0.002 0.000 2.643 133 R HA 0.782 5.123 4.340 0.001 0.000 0.269 133 R C -0.760 175.547 176.300 0.012 0.000 1.037 133 R CA -0.440 55.664 56.100 0.006 0.000 0.894 133 R CB 1.618 31.937 30.300 0.031 0.000 1.238 133 R HN 1.121 nan 8.270 nan 0.000 0.459 134 A N 2.292 125.118 122.820 0.010 0.000 2.304 134 A HA 0.681 5.001 4.320 0.001 0.000 0.301 134 A C -1.091 176.530 177.584 0.062 0.000 1.132 134 A CA -0.724 51.327 52.037 0.023 0.000 0.819 134 A CB 1.138 20.146 19.000 0.012 0.000 1.094 134 A HN 0.591 nan 8.150 nan 0.000 0.492 135 L N 1.867 123.135 121.223 0.076 0.000 2.439 135 L HA 0.562 4.903 4.340 0.001 0.000 0.270 135 L C -1.517 175.453 176.870 0.167 0.000 0.972 135 L CA -0.319 54.586 54.840 0.108 0.000 0.836 135 L CB 1.521 43.620 42.059 0.066 0.000 1.255 135 L HN 0.790 nan 8.230 nan 0.000 0.404 136 W N 6.554 127.853 121.300 -0.003 0.000 2.388 136 W HA 0.662 5.322 4.660 0.000 0.000 0.308 136 W C 0.097 176.612 176.519 -0.006 0.000 1.263 136 W CA 0.025 57.369 57.345 -0.001 0.000 1.286 136 W CB 0.722 30.188 29.460 0.009 0.000 1.294 136 W HN 0.790 nan 8.180 nan 0.000 0.493 137 G N 4.738 113.485 108.800 -0.087 0.000 2.466 137 G HA2 0.415 4.375 3.960 0.001 0.000 0.291 137 G HA3 0.415 4.375 3.960 0.001 0.000 0.291 137 G C -2.098 172.736 174.900 -0.110 0.000 1.460 137 G CA -1.378 43.586 45.100 -0.227 0.000 0.791 137 G HN 0.393 nan 8.290 nan 0.000 0.505 138 R N 0.301 120.737 120.500 -0.106 0.000 2.294 138 R HA 0.702 5.042 4.340 0.001 0.000 0.319 138 R C 1.307 177.631 176.300 0.039 0.000 0.984 138 R CA 0.519 56.603 56.100 -0.027 0.000 0.861 138 R CB 1.202 31.476 30.300 -0.043 0.000 1.104 138 R HN 0.880 nan 8.270 nan 0.000 0.451 139 A N 3.830 126.707 122.820 0.095 0.000 1.903 139 A HA -0.244 4.077 4.320 0.001 0.000 0.219 139 A C 1.439 179.121 177.584 0.163 0.000 1.191 139 A CA 2.070 54.246 52.037 0.232 0.000 0.638 139 A CB -0.531 18.604 19.000 0.226 0.000 0.823 139 A HN 0.891 nan 8.150 nan 0.000 0.451 140 E N -0.642 119.602 120.200 0.072 0.000 2.204 140 E HA -0.065 4.285 4.350 0.001 0.000 0.195 140 E C 1.879 178.477 176.600 -0.005 0.000 0.990 140 E CA 1.146 57.559 56.400 0.021 0.000 0.821 140 E CB -0.254 29.462 29.700 0.026 0.000 0.750 140 E HN 0.421 nan 8.360 nan 0.000 0.477 141 V N 0.374 120.291 119.914 0.005 0.000 2.379 141 V HA -0.134 3.987 4.120 0.001 0.000 0.243 141 V C 2.140 178.239 176.094 0.007 0.000 1.035 141 V CA 1.032 63.326 62.300 -0.010 0.000 1.035 141 V CB -0.391 31.411 31.823 -0.035 0.000 0.673 141 V HN 0.230 nan 8.190 nan 0.000 0.457 142 L N 0.634 121.882 121.223 0.043 0.000 2.079 142 L HA -0.177 4.163 4.340 0.001 0.000 0.210 142 L C 2.531 179.474 176.870 0.122 0.000 1.081 142 L CA 1.667 56.562 54.840 0.092 0.000 0.752 142 L CB -0.710 41.413 42.059 0.107 0.000 0.896 142 L HN 0.385 nan 8.230 nan 0.000 0.433 143 A N -0.908 121.846 122.820 -0.110 0.000 2.248 143 A HA -0.080 4.240 4.320 0.001 0.000 0.210 143 A C 2.028 179.510 177.584 -0.170 0.000 1.174 143 A CA 0.846 52.605 52.037 -0.463 0.000 0.750 143 A CB -0.286 18.228 19.000 -0.811 0.000 0.780 143 A HN 0.244 nan 8.150 nan 0.000 0.478 144 R N 0.212 120.679 120.500 -0.055 0.000 2.362 144 R HA 0.165 4.506 4.340 0.001 0.000 0.227 144 R C -0.472 175.842 176.300 0.023 0.000 0.905 144 R CA 0.140 56.227 56.100 -0.022 0.000 1.067 144 R CB 0.183 30.470 30.300 -0.022 0.000 1.078 144 R HN 0.634 nan 8.270 nan 0.000 0.516 145 E N 0.107 120.355 120.200 0.079 0.000 2.249 145 E HA 0.316 4.666 4.350 0.001 0.000 0.280 145 E C 0.541 177.208 176.600 0.112 0.000 1.016 145 E CA -0.170 56.301 56.400 0.118 0.000 0.830 145 E CB 1.566 31.393 29.700 0.212 0.000 1.081 145 E HN -0.028 nan 8.360 nan 0.000 0.395 146 A N 3.357 126.212 122.820 0.057 0.000 1.958 146 A HA -0.199 4.121 4.320 0.001 0.000 0.221 146 A C 1.995 179.577 177.584 -0.004 0.000 1.178 146 A CA 2.076 54.127 52.037 0.023 0.000 0.642 146 A CB -0.813 18.189 19.000 0.004 0.000 0.816 146 A HN 0.770 nan 8.150 nan 0.000 0.453 147 G N -3.040 105.739 108.800 -0.036 0.000 2.650 147 G HA2 0.008 3.968 3.960 0.001 0.000 0.214 147 G HA3 0.008 3.968 3.960 0.001 0.000 0.214 147 G C 1.252 175.936 174.900 -0.360 0.000 1.136 147 G CA 0.944 45.914 45.100 -0.216 0.000 0.789 147 G HN 0.728 nan 8.290 nan 0.000 0.536 148 H N -1.214 117.952 119.070 0.160 0.000 2.926 148 H HA 0.186 4.743 4.556 0.001 0.000 0.249 148 H C 0.930 176.484 175.328 0.377 0.000 0.963 148 H CA -0.484 55.792 56.048 0.381 0.000 1.158 148 H CB 0.715 30.803 29.762 0.544 0.000 1.445 148 H HN 0.198 nan 8.280 nan 0.000 0.452 149 R N 2.740 123.393 120.500 0.256 0.000 2.473 149 R HA -0.064 4.276 4.340 0.001 0.000 0.315 149 R C -0.199 176.175 176.300 0.123 0.000 0.972 149 R CA 0.421 56.583 56.100 0.102 0.000 1.047 149 R CB -0.140 30.174 30.300 0.023 0.000 0.932 149 R HN 0.325 nan 8.270 nan 0.000 0.411 150 E N 1.841 122.132 120.200 0.153 0.000 2.328 150 E HA -0.289 4.062 4.350 0.001 0.000 0.233 150 E C -0.188 176.488 176.600 0.128 0.000 1.219 150 E CA 0.605 57.093 56.400 0.147 0.000 0.717 150 E CB -1.015 28.730 29.700 0.074 0.000 1.210 150 E HN 0.742 nan 8.360 nan 0.000 0.381 151 A N -0.390 122.535 122.820 0.174 0.000 2.431 151 A HA 0.301 4.622 4.320 0.001 0.000 0.239 151 A C -0.183 177.271 177.584 -0.217 0.000 1.230 151 A CA -0.001 52.002 52.037 -0.058 0.000 0.928 151 A CB 0.457 19.348 19.000 -0.182 0.000 1.006 151 A HN 0.260 nan 8.150 nan 0.000 0.520 152 Y N -2.213 118.164 120.300 0.129 0.000 2.468 152 Y HA 0.548 5.098 4.550 0.001 0.000 0.342 152 Y C 1.248 177.200 175.900 0.085 0.000 1.021 152 Y CA -0.235 57.930 58.100 0.110 0.000 1.079 152 Y CB 1.960 40.499 38.460 0.132 0.000 1.226 152 Y HN 0.027 nan 8.280 nan 0.000 0.460 153 A N 1.910 124.858 122.820 0.213 0.000 2.030 153 A HA 0.229 4.549 4.320 0.001 0.000 0.215 153 A C 0.656 178.311 177.584 0.118 0.000 1.164 153 A CA 0.695 52.806 52.037 0.124 0.000 0.697 153 A CB 0.175 19.221 19.000 0.076 0.000 0.827 153 A HN 0.544 nan 8.150 nan 0.000 0.457 154 R N -1.508 119.100 120.500 0.180 0.000 2.771 154 R HA 0.737 5.078 4.340 0.001 0.000 0.274 154 R C -1.312 175.088 176.300 0.166 0.000 0.987 154 R CA 0.016 56.209 56.100 0.155 0.000 0.908 154 R CB 1.692 32.114 30.300 0.203 0.000 1.213 154 R HN 0.265 nan 8.270 nan 0.000 0.468 155 A N 1.175 124.077 122.820 0.136 0.000 2.486 155 A HA 0.710 5.030 4.320 0.001 0.000 0.300 155 A C -0.721 176.931 177.584 0.115 0.000 1.048 155 A CA -0.685 51.387 52.037 0.059 0.000 0.696 155 A CB 1.663 20.674 19.000 0.018 0.000 1.278 155 A HN 0.506 nan 8.150 nan 0.000 0.405 156 V N -1.802 118.156 119.914 0.072 0.000 3.040 156 V HA 1.047 5.167 4.120 0.001 0.000 0.312 156 V C -0.258 175.860 176.094 0.041 0.000 1.115 156 V CA -0.425 61.932 62.300 0.096 0.000 0.998 156 V CB 1.391 33.278 31.823 0.107 0.000 1.042 156 V HN 2.490 nan 8.190 nan 0.000 0.433 157 A N 2.499 125.354 122.820 0.058 0.000 2.532 157 A HA 0.864 5.184 4.320 0.001 0.000 0.296 157 A C -0.879 176.743 177.584 0.062 0.000 1.058 157 A CA -0.703 51.363 52.037 0.048 0.000 0.729 157 A CB 1.845 20.870 19.000 0.041 0.000 1.285 157 A HN 1.137 nan 8.150 nan 0.000 0.396 158 R N 1.780 122.321 120.500 0.068 0.000 2.621 158 R HA 0.618 4.959 4.340 0.001 0.000 0.292 158 R C 0.236 176.575 176.300 0.065 0.000 0.969 158 R CA 0.243 56.385 56.100 0.070 0.000 0.887 158 R CB 1.576 31.928 30.300 0.087 0.000 1.180 158 R HN 2.410 nan 8.270 nan 0.000 0.450 159 A N 2.744 125.595 122.820 0.050 0.000 2.610 159 A HA -0.146 4.174 4.320 0.001 0.000 0.299 159 A C -0.014 177.597 177.584 0.044 0.000 1.487 159 A CA 1.006 53.069 52.037 0.043 0.000 0.743 159 A CB -1.705 17.322 19.000 0.045 0.000 1.070 159 A HN 0.477 nan 8.150 nan 0.000 0.439 160 V N -1.690 118.249 119.914 0.041 0.000 2.911 160 V HA 0.691 4.811 4.120 0.001 0.000 0.237 160 V C 1.089 177.203 176.094 0.033 0.000 1.156 160 V CA 1.571 63.895 62.300 0.040 0.000 1.180 160 V CB 0.522 32.371 31.823 0.042 0.000 0.932 160 V HN 2.169 nan 8.190 nan 0.000 0.483 161 A N -0.664 122.174 122.820 0.030 0.000 2.567 161 A HA 0.700 5.020 4.320 0.001 0.000 0.291 161 A C -3.206 174.390 177.584 0.019 0.000 1.048 161 A CA -0.948 51.103 52.037 0.023 0.000 0.661 161 A CB 0.411 19.427 19.000 0.026 0.000 1.288 161 A HN 0.085 nan 8.150 nan 0.000 0.424 162 P HA 0.238 nan 4.420 nan 0.000 0.268 162 P C 1.056 178.360 177.300 0.007 0.000 1.208 162 P CA -0.203 62.901 63.100 0.006 0.000 0.777 162 P CB 0.389 32.090 31.700 0.001 0.000 0.875 163 L N 1.135 122.360 121.223 0.003 0.000 2.043 163 L HA -0.292 4.049 4.340 0.001 0.000 0.212 163 L C 2.352 179.220 176.870 -0.003 0.000 1.075 163 L CA 1.837 56.678 54.840 0.003 0.000 0.752 163 L CB -0.822 41.234 42.059 -0.004 0.000 0.891 163 L HN 0.493 nan 8.230 nan 0.000 0.432 164 c N -1.194 117.401 118.600 -0.008 0.000 2.413 164 c HA -0.132 4.438 4.570 0.001 0.000 0.276 164 c C 2.783 176.865 174.090 -0.013 0.000 1.248 164 c CA 0.608 56.929 56.329 -0.014 0.000 1.742 164 c CB -0.595 41.908 42.510 -0.011 0.000 2.017 164 c HN 0.371 nan 8.230 nan 0.000 0.481 165 V N 0.258 120.172 119.914 0.000 0.000 2.346 165 V HA -0.124 3.996 4.120 0.001 0.000 0.244 165 V C 2.315 178.419 176.094 0.016 0.000 1.037 165 V CA 1.571 63.877 62.300 0.009 0.000 1.029 165 V CB -0.770 31.062 31.823 0.015 0.000 0.663 165 V HN 0.441 nan 8.190 nan 0.000 0.454 166 L N 1.312 122.547 121.223 0.021 0.000 2.079 166 L HA -0.161 4.180 4.340 0.001 0.000 0.210 166 L C 2.709 179.600 176.870 0.036 0.000 1.081 166 L CA 2.415 57.276 54.840 0.035 0.000 0.752 166 L CB -0.758 41.321 42.059 0.035 0.000 0.896 166 L HN 0.538 nan 8.230 nan 0.000 0.433 167 S N -1.358 114.351 115.700 0.014 0.000 2.368 167 S HA -0.286 4.185 4.470 0.001 0.000 0.225 167 S C 1.968 176.564 174.600 -0.008 0.000 1.030 167 S CA 1.309 59.511 58.200 0.003 0.000 0.999 167 S CB -0.790 62.396 63.200 -0.023 0.000 0.844 167 S HN 0.665 nan 8.310 nan 0.000 0.459 168 E N 0.977 121.160 120.200 -0.029 0.000 2.204 168 E HA -0.047 4.303 4.350 0.001 0.000 0.194 168 E C 1.941 178.551 176.600 0.017 0.000 0.989 168 E CA 0.930 57.303 56.400 -0.045 0.000 0.824 168 E CB -0.193 29.476 29.700 -0.051 0.000 0.756 168 E HN 0.637 nan 8.360 nan 0.000 0.477 169 L N 0.139 121.395 121.223 0.056 0.000 2.209 169 L HA -0.059 4.281 4.340 0.001 0.000 0.207 169 L C 2.305 179.307 176.870 0.219 0.000 1.094 169 L CA 0.436 55.347 54.840 0.118 0.000 0.790 169 L CB -0.133 41.999 42.059 0.121 0.000 0.932 169 L HN 0.215 nan 8.230 nan 0.000 0.447 170 L N -0.845 120.483 121.223 0.175 0.000 2.130 170 L HA -0.073 4.267 4.340 0.001 0.000 0.200 170 L C 2.424 179.430 176.870 0.227 0.000 1.075 170 L CA 0.629 55.610 54.840 0.236 0.000 0.768 170 L CB -0.302 41.835 42.059 0.131 0.000 0.933 170 L HN 0.159 nan 8.230 nan 0.000 0.451 171 L N 0.188 121.478 121.223 0.111 0.000 2.042 171 L HA -0.176 4.164 4.340 0.001 0.000 0.210 171 L C -0.426 176.486 176.870 0.071 0.000 1.076 171 L CA 1.485 56.373 54.840 0.080 0.000 0.749 171 L CB -1.565 40.511 42.059 0.028 0.000 0.893 171 L HN 0.211 nan 8.230 nan 0.000 0.432 172 P HA -0.150 nan 4.420 nan 0.000 0.228 172 P C 1.137 178.376 177.300 -0.102 0.000 1.151 172 P CA 1.277 64.327 63.100 -0.084 0.000 0.770 172 P CB -0.030 31.552 31.700 -0.197 0.000 0.786 173 F N -1.388 118.625 119.950 0.105 0.000 2.710 173 F HA 0.097 4.624 4.527 0.001 0.000 0.298 173 F C 1.224 177.158 175.800 0.224 0.000 1.137 173 F CA 0.326 58.431 58.000 0.173 0.000 1.444 173 F CB -0.397 38.645 39.000 0.071 0.000 1.111 173 F HN -0.204 nan 8.300 nan 0.000 0.580 174 L N 1.522 122.918 121.223 0.287 0.000 2.292 174 L HA 0.231 4.571 4.340 0.001 0.000 0.284 174 L C 0.513 177.471 176.870 0.147 0.000 1.065 174 L CA -0.772 54.199 54.840 0.219 0.000 0.806 174 L CB 0.743 42.893 42.059 0.152 0.000 1.175 174 L HN 0.151 nan 8.230 nan 0.000 0.431 175 E N 2.597 122.875 120.200 0.130 0.000 2.404 175 E HA 0.168 4.518 4.350 0.001 0.000 0.261 175 E C -0.519 176.115 176.600 0.057 0.000 1.074 175 E CA -0.828 55.617 56.400 0.076 0.000 0.917 175 E CB 0.987 30.719 29.700 0.054 0.000 0.965 175 E HN 0.215 nan 8.360 nan 0.000 0.433 176 V N 2.732 122.670 119.914 0.039 0.000 2.617 176 V HA 0.185 4.305 4.120 0.001 0.000 0.304 176 V C 1.503 177.610 176.094 0.021 0.000 1.040 176 V CA 1.760 64.076 62.300 0.028 0.000 1.149 176 V CB 0.121 31.956 31.823 0.020 0.000 0.914 176 V HN 1.057 nan 8.190 nan 0.000 0.487 177 G N 3.463 112.272 108.800 0.016 0.000 2.213 177 G HA2 -0.147 3.814 3.960 0.001 0.000 0.236 177 G HA3 -0.147 3.814 3.960 0.001 0.000 0.236 177 G C 0.579 175.480 174.900 0.002 0.000 0.991 177 G CA 0.062 45.165 45.100 0.005 0.000 0.629 177 G HN 1.333 nan 8.290 nan 0.000 0.517 178 G N -0.193 108.619 108.800 0.019 0.000 2.621 178 G HA2 0.763 4.723 3.960 0.001 0.000 0.271 178 G HA3 0.763 4.723 3.960 0.001 0.000 0.271 178 G C 0.033 174.938 174.900 0.008 0.000 1.236 178 G CA 0.549 45.663 45.100 0.023 0.000 0.958 178 G HN 1.740 nan 8.290 nan 0.000 0.512 179 A N -1.536 121.284 122.820 0.000 0.000 2.547 179 A HA 0.817 5.137 4.320 0.001 0.000 0.297 179 A C -0.303 177.292 177.584 0.017 0.000 1.056 179 A CA 0.090 52.120 52.037 -0.012 0.000 0.688 179 A CB 1.364 20.322 19.000 -0.070 0.000 1.282 179 A HN 1.960 nan 8.150 nan 0.000 0.400 180 A N 0.646 123.493 122.820 0.044 0.000 2.337 180 A HA 0.800 5.121 4.320 0.001 0.000 0.331 180 A C -0.876 176.762 177.584 0.090 0.000 1.137 180 A CA -0.561 51.525 52.037 0.081 0.000 0.807 180 A CB 1.345 20.397 19.000 0.085 0.000 1.250 180 A HN 1.474 nan 8.150 nan 0.000 0.468 181 V N 1.268 121.266 119.914 0.141 0.000 2.407 181 V HA 0.585 4.706 4.120 0.001 0.000 0.291 181 V C 0.319 176.488 176.094 0.124 0.000 1.018 181 V CA -0.373 62.018 62.300 0.151 0.000 0.842 181 V CB 1.209 33.183 31.823 0.251 0.000 0.996 181 V HN 1.165 nan 8.190 nan 0.000 0.426 182 A N 6.979 129.856 122.820 0.095 0.000 2.316 182 A HA 0.694 5.015 4.320 0.001 0.000 0.311 182 A C 0.103 177.737 177.584 0.083 0.000 1.339 182 A CA -0.415 51.669 52.037 0.078 0.000 0.960 182 A CB 0.054 19.090 19.000 0.059 0.000 1.152 182 A HN 0.838 nan 8.150 nan 0.000 0.547 183 M N 3.449 123.098 119.600 0.082 0.000 2.184 183 M HA 0.245 4.726 4.480 0.001 0.000 0.351 183 M C 0.034 176.375 176.300 0.068 0.000 1.395 183 M CA 0.451 55.797 55.300 0.078 0.000 1.117 183 M CB 0.458 33.100 32.600 0.070 0.000 1.708 183 M HN 0.472 nan 8.290 nan 0.000 0.468 184 K N 1.576 122.025 120.400 0.082 0.000 2.433 184 K HA 0.693 5.013 4.320 0.001 0.000 0.252 184 K C 0.087 176.747 176.600 0.101 0.000 1.015 184 K CA -0.585 55.751 56.287 0.081 0.000 0.860 184 K CB 1.957 34.504 32.500 0.078 0.000 1.359 184 K HN 0.780 nan 8.250 nan 0.000 0.452 185 G N 0.486 109.340 108.800 0.090 0.000 2.531 185 G HA2 0.224 4.184 3.960 0.001 0.000 0.253 185 G HA3 0.224 4.184 3.960 0.001 0.000 0.253 185 G C -1.829 173.187 174.900 0.194 0.000 1.439 185 G CA -0.682 44.472 45.100 0.090 0.000 1.056 185 G HN 0.233 nan 8.290 nan 0.000 0.555 186 P HA 0.021 nan 4.420 nan 0.000 0.220 186 P C 0.463 177.890 177.300 0.211 0.000 1.148 186 P CA 0.901 64.103 63.100 0.170 0.000 0.803 186 P CB 0.242 31.985 31.700 0.071 0.000 0.782 187 R N -0.502 120.045 120.500 0.077 0.000 2.439 187 R HA 0.345 4.685 4.340 0.001 0.000 0.310 187 R C 0.213 176.440 176.300 -0.121 0.000 0.955 187 R CA -0.358 55.723 56.100 -0.032 0.000 0.853 187 R CB 1.894 32.187 30.300 -0.012 0.000 1.171 187 R HN -0.145 nan 8.270 nan 0.000 0.449 188 V N -1.109 118.647 119.914 -0.263 0.000 3.411 188 V HA 0.167 4.287 4.120 0.001 0.000 0.287 188 V C 0.919 176.914 176.094 -0.165 0.000 1.543 188 V CA -0.121 62.039 62.300 -0.234 0.000 1.028 188 V CB 0.756 32.358 31.823 -0.368 0.000 0.840 188 V HN 0.458 nan 8.190 nan 0.000 0.435 189 E N 2.225 122.336 120.200 -0.149 0.000 2.070 189 E HA -0.205 4.146 4.350 0.001 0.000 0.197 189 E C 2.009 178.573 176.600 -0.059 0.000 1.004 189 E CA 2.398 58.743 56.400 -0.091 0.000 0.805 189 E CB -0.284 29.377 29.700 -0.064 0.000 0.744 189 E HN 0.800 nan 8.360 nan 0.000 0.451 190 E N 0.285 120.454 120.200 -0.050 0.000 2.158 190 E HA -0.088 4.263 4.350 0.001 0.000 0.191 190 E C 1.906 178.487 176.600 -0.031 0.000 0.982 190 E CA 0.503 56.883 56.400 -0.034 0.000 0.823 190 E CB -0.018 29.667 29.700 -0.026 0.000 0.766 190 E HN 0.347 nan 8.360 nan 0.000 0.468 191 E N 0.645 120.822 120.200 -0.038 0.000 2.204 191 E HA -0.107 4.244 4.350 0.001 0.000 0.194 191 E C 2.008 178.590 176.600 -0.030 0.000 0.989 191 E CA 0.528 56.909 56.400 -0.031 0.000 0.824 191 E CB 0.128 29.810 29.700 -0.031 0.000 0.756 191 E HN 0.233 nan 8.360 nan 0.000 0.477 192 L N 0.093 121.292 121.223 -0.040 0.000 2.209 192 L HA -0.006 4.335 4.340 0.001 0.000 0.207 192 L C 2.516 179.371 176.870 -0.025 0.000 1.094 192 L CA 0.419 55.238 54.840 -0.034 0.000 0.790 192 L CB -0.328 41.704 42.059 -0.045 0.000 0.932 192 L HN 0.098 nan 8.230 nan 0.000 0.447 193 A N 1.441 124.246 122.820 -0.025 0.000 1.881 193 A HA -0.187 4.133 4.320 0.001 0.000 0.219 193 A C -0.150 177.425 177.584 -0.014 0.000 1.215 193 A CA 2.322 54.348 52.037 -0.018 0.000 0.648 193 A CB -1.981 17.009 19.000 -0.017 0.000 0.832 193 A HN 0.358 nan 8.150 nan 0.000 0.455 194 P HA 0.150 nan 4.420 nan 0.000 0.261 194 P C 1.022 178.314 177.300 -0.014 0.000 1.352 194 P CA 0.080 63.173 63.100 -0.011 0.000 0.891 194 P CB 0.290 31.985 31.700 -0.009 0.000 1.383 195 L N 1.480 122.693 121.223 -0.016 0.000 2.044 195 L HA 0.125 4.465 4.340 0.001 0.000 0.205 195 L C -0.778 176.080 176.870 -0.021 0.000 1.075 195 L CA 2.014 56.843 54.840 -0.020 0.000 0.747 195 L CB -1.966 40.083 42.059 -0.018 0.000 0.903 195 L HN -0.060 nan 8.230 nan 0.000 0.435 196 P HA -0.157 nan 4.420 nan 0.000 0.215 196 P C -1.335 175.955 177.300 -0.017 0.000 1.163 196 P CA 2.288 65.380 63.100 -0.014 0.000 0.894 196 P CB -1.274 30.420 31.700 -0.010 0.000 0.791 197 P HA -0.148 nan 4.420 nan 0.000 0.216 197 P C 1.437 178.720 177.300 -0.028 0.000 1.150 197 P CA 2.029 65.119 63.100 -0.015 0.000 0.837 197 P CB -0.647 31.047 31.700 -0.010 0.000 0.786 198 A N -0.589 122.207 122.820 -0.040 0.000 1.898 198 A HA -0.135 4.185 4.320 0.001 0.000 0.216 198 A C 2.214 179.744 177.584 -0.091 0.000 1.181 198 A CA 1.224 53.217 52.037 -0.073 0.000 0.620 198 A CB -1.579 17.379 19.000 -0.071 0.000 0.819 198 A HN 0.086 nan 8.150 nan 0.000 0.442 199 L N -0.657 120.530 121.223 -0.060 0.000 2.013 199 L HA -0.270 4.071 4.340 0.001 0.000 0.212 199 L C 2.685 179.528 176.870 -0.045 0.000 1.073 199 L CA 2.144 56.954 54.840 -0.050 0.000 0.753 199 L CB -0.650 41.393 42.059 -0.027 0.000 0.890 199 L HN 0.661 nan 8.230 nan 0.000 0.432 200 E N 0.622 120.803 120.200 -0.031 0.000 2.085 200 E HA -0.245 4.105 4.350 0.001 0.000 0.194 200 E C 2.271 178.862 176.600 -0.015 0.000 0.994 200 E CA 1.280 57.670 56.400 -0.016 0.000 0.801 200 E CB 0.023 29.719 29.700 -0.008 0.000 0.743 200 E HN 0.316 nan 8.360 nan 0.000 0.453 201 R N -0.240 120.239 120.500 -0.035 0.000 2.152 201 R HA -0.054 4.287 4.340 0.001 0.000 0.232 201 R C 2.024 178.297 176.300 -0.045 0.000 1.117 201 R CA 1.139 57.225 56.100 -0.022 0.000 0.981 201 R CB -0.135 30.131 30.300 -0.057 0.000 0.870 201 R HN 0.291 nan 8.270 nan 0.000 0.451 202 L N -0.900 120.255 121.223 -0.113 0.000 2.607 202 L HA 0.245 4.585 4.340 0.001 0.000 0.228 202 L C 1.016 177.880 176.870 -0.011 0.000 1.123 202 L CA 0.244 55.021 54.840 -0.105 0.000 0.890 202 L CB 0.519 42.477 42.059 -0.168 0.000 1.103 202 L HN 0.408 nan 8.230 nan 0.000 0.468 203 G N 0.056 108.857 108.800 0.001 0.000 2.136 203 G HA2 -0.204 3.756 3.960 0.001 0.000 0.242 203 G HA3 -0.204 3.756 3.960 0.001 0.000 0.242 203 G C 0.403 175.307 174.900 0.007 0.000 0.989 203 G CA -0.096 45.012 45.100 0.014 0.000 0.682 203 G HN 0.509 nan 8.290 nan 0.000 0.522 204 G N -1.125 107.672 108.800 -0.005 0.000 2.552 204 G HA2 0.825 4.785 3.960 0.001 0.000 0.324 204 G HA3 0.825 4.785 3.960 0.001 0.000 0.324 204 G C -0.368 174.529 174.900 -0.004 0.000 1.217 204 G CA -0.218 44.881 45.100 -0.002 0.000 0.989 204 G HN 0.746 nan 8.290 nan 0.000 0.490 205 R N -0.278 120.221 120.500 -0.001 0.000 2.594 205 R HA 0.309 4.650 4.340 0.001 0.000 0.265 205 R C -1.855 174.445 176.300 0.001 0.000 1.070 205 R CA -0.852 55.247 56.100 -0.001 0.000 0.909 205 R CB 1.657 31.957 30.300 0.000 0.000 1.243 205 R HN 0.447 nan 8.270 nan 0.000 0.455 206 L N 3.726 124.949 121.223 0.001 0.000 2.418 206 L HA 0.384 4.724 4.340 0.001 0.000 0.274 206 L C 0.506 177.379 176.870 0.005 0.000 1.135 206 L CA 0.872 55.714 54.840 0.004 0.000 0.870 206 L CB 1.009 43.070 42.059 0.003 0.000 1.154 206 L HN 0.806 nan 8.230 nan 0.000 0.462 207 G N 3.945 112.749 108.800 0.008 0.000 2.666 207 G HA2 0.183 4.143 3.960 0.001 0.000 0.207 207 G HA3 0.183 4.143 3.960 0.001 0.000 0.207 207 G C -0.433 174.475 174.900 0.013 0.000 1.481 207 G CA -0.618 44.485 45.100 0.005 0.000 1.071 207 G HN 0.631 nan 8.290 nan 0.000 0.572 208 E N -1.055 119.153 120.200 0.014 0.000 2.442 208 E HA 0.221 4.572 4.350 0.001 0.000 0.262 208 E C -0.688 175.936 176.600 0.041 0.000 1.004 208 E CA 0.082 56.497 56.400 0.025 0.000 0.928 208 E CB 1.322 31.037 29.700 0.024 0.000 0.937 208 E HN 0.003 nan 8.360 nan 0.000 0.446 209 V N 5.333 125.278 119.914 0.051 0.000 2.239 209 V HA 0.052 4.172 4.120 0.001 0.000 0.267 209 V C -0.539 175.617 176.094 0.103 0.000 1.056 209 V CA -0.603 61.745 62.300 0.080 0.000 0.830 209 V CB 0.647 32.513 31.823 0.072 0.000 1.090 209 V HN 0.422 nan 8.190 nan 0.000 0.459 210 L N 5.250 126.526 121.223 0.089 0.000 2.342 210 L HA 0.651 4.991 4.340 0.001 0.000 0.285 210 L C 0.575 177.460 176.870 0.024 0.000 1.095 210 L CA -0.219 54.656 54.840 0.058 0.000 0.843 210 L CB 0.364 42.453 42.059 0.050 0.000 1.201 210 L HN 0.580 nan 8.230 nan 0.000 0.445 211 A N 7.270 130.080 122.820 -0.017 0.000 2.301 211 A HA 0.709 5.029 4.320 0.001 0.000 0.298 211 A C -0.498 176.987 177.584 -0.165 0.000 1.185 211 A CA -0.431 51.475 52.037 -0.219 0.000 0.830 211 A CB 0.332 19.236 19.000 -0.160 0.000 1.112 211 A HN 0.960 nan 8.150 nan 0.000 0.508 212 L N -0.650 120.446 121.223 -0.212 0.000 2.600 212 L HA 0.624 4.964 4.340 0.001 0.000 0.257 212 L C -1.043 175.755 176.870 -0.120 0.000 1.048 212 L CA -1.135 53.634 54.840 -0.118 0.000 0.869 212 L CB 1.589 43.608 42.059 -0.067 0.000 1.482 212 L HN 0.470 nan 8.230 nan 0.000 0.408 213 Q N 1.849 121.603 119.800 -0.076 0.000 2.256 213 Q HA 0.399 4.739 4.340 0.001 0.000 0.254 213 Q C -0.816 175.151 176.000 -0.055 0.000 0.916 213 Q CA -0.690 55.075 55.803 -0.064 0.000 0.932 213 Q CB 2.393 31.103 28.738 -0.048 0.000 1.207 213 Q HN 0.654 nan 8.270 nan 0.000 0.426 214 L N 6.342 127.531 121.223 -0.057 0.000 2.530 214 L HA 0.088 4.428 4.340 0.001 0.000 0.273 214 L C -1.757 175.084 176.870 -0.049 0.000 1.141 214 L CA -0.780 54.028 54.840 -0.054 0.000 0.905 214 L CB 0.304 42.324 42.059 -0.065 0.000 1.202 214 L HN 0.398 nan 8.230 nan 0.000 0.473 215 P HA -0.267 nan 4.420 nan 0.000 0.222 215 P C 0.571 177.847 177.300 -0.039 0.000 1.147 215 P CA 1.898 64.975 63.100 -0.037 0.000 0.958 215 P CB 0.020 31.699 31.700 -0.035 0.000 0.788 216 L N -1.926 119.269 121.223 -0.045 0.000 3.034 216 L HA 0.233 4.574 4.340 0.001 0.000 0.245 216 L C 1.096 177.937 176.870 -0.048 0.000 1.295 216 L CA 0.175 54.988 54.840 -0.044 0.000 1.068 216 L CB -0.286 41.745 42.059 -0.046 0.000 1.426 216 L HN 0.080 nan 8.230 nan 0.000 0.531 217 S N -2.912 112.760 115.700 -0.048 0.000 2.648 217 S HA 0.183 4.653 4.470 0.001 0.000 0.270 217 S C 1.296 175.871 174.600 -0.041 0.000 1.082 217 S CA 0.471 58.641 58.200 -0.049 0.000 1.116 217 S CB 0.782 63.945 63.200 -0.062 0.000 1.040 217 S HN 0.358 nan 8.310 nan 0.000 0.572 218 G N 1.470 110.246 108.800 -0.039 0.000 2.221 218 G HA2 -0.214 3.747 3.960 0.001 0.000 0.265 218 G HA3 -0.214 3.747 3.960 0.001 0.000 0.265 218 G C -0.363 174.517 174.900 -0.034 0.000 1.041 218 G CA 0.459 45.539 45.100 -0.033 0.000 0.807 218 G HN 0.646 nan 8.290 nan 0.000 0.502 219 E N -0.305 119.870 120.200 -0.041 0.000 2.195 219 E HA 0.648 4.999 4.350 0.001 0.000 0.271 219 E C 0.539 177.111 176.600 -0.046 0.000 0.923 219 E CA -0.289 56.088 56.400 -0.039 0.000 0.790 219 E CB 1.671 31.345 29.700 -0.044 0.000 1.155 219 E HN 0.551 nan 8.360 nan 0.000 0.402 220 A N 3.260 126.056 122.820 -0.039 0.000 2.351 220 A HA 0.510 4.831 4.320 0.001 0.000 0.257 220 A C -0.139 177.399 177.584 -0.076 0.000 1.087 220 A CA -0.272 51.723 52.037 -0.070 0.000 0.798 220 A CB 0.535 19.509 19.000 -0.042 0.000 1.033 220 A HN 0.462 nan 8.150 nan 0.000 0.488 221 R N -0.028 120.369 120.500 -0.172 0.000 2.774 221 R HA 0.505 4.845 4.340 0.001 0.000 0.272 221 R C -1.764 174.348 176.300 -0.312 0.000 1.000 221 R CA -0.646 55.382 56.100 -0.121 0.000 0.906 221 R CB 1.700 31.959 30.300 -0.068 0.000 1.227 221 R HN 0.929 nan 8.270 nan 0.000 0.468 222 H N 0.605 119.682 119.070 0.011 0.000 2.782 222 H HA 0.447 5.003 4.556 0.001 0.000 0.347 222 H C -0.641 174.705 175.328 0.030 0.000 1.038 222 H CA -0.488 55.571 56.048 0.019 0.000 1.255 222 H CB 1.829 31.600 29.762 0.015 0.000 1.623 222 H HN 0.148 nan 8.280 nan 0.000 0.525 223 L N 3.734 125.037 121.223 0.134 0.000 2.262 223 L HA 0.389 4.729 4.340 0.001 0.000 0.288 223 L C -0.524 176.414 176.870 0.114 0.000 1.035 223 L CA -0.936 53.974 54.840 0.117 0.000 0.820 223 L CB 0.976 43.100 42.059 0.109 0.000 1.204 223 L HN 0.338 nan 8.230 nan 0.000 0.424 224 V N 4.799 124.774 119.914 0.102 0.000 2.348 224 V HA 0.200 4.321 4.120 0.001 0.000 0.270 224 V C 0.362 176.496 176.094 0.066 0.000 1.037 224 V CA -0.532 61.813 62.300 0.075 0.000 0.872 224 V CB 1.656 33.512 31.823 0.055 0.000 1.002 224 V HN 0.399 nan 8.190 nan 0.000 0.464 225 V N 7.271 127.217 119.914 0.053 0.000 2.432 225 V HA 0.341 4.461 4.120 0.001 0.000 0.271 225 V C 0.083 176.194 176.094 0.027 0.000 1.046 225 V CA -0.309 62.015 62.300 0.039 0.000 0.945 225 V CB 1.245 33.080 31.823 0.021 0.000 0.992 225 V HN 0.622 nan 8.190 nan 0.000 0.471 226 L N 5.473 126.714 121.223 0.029 0.000 2.277 226 L HA 0.509 4.849 4.340 0.001 0.000 0.284 226 L C 0.262 177.143 176.870 0.017 0.000 1.028 226 L CA -0.342 54.512 54.840 0.023 0.000 0.835 226 L CB 1.048 43.125 42.059 0.030 0.000 1.215 226 L HN 0.617 nan 8.230 nan 0.000 0.425 227 E N 2.355 122.560 120.200 0.008 0.000 2.313 227 E HA 0.154 4.504 4.350 0.001 0.000 0.276 227 E C -0.463 176.144 176.600 0.012 0.000 1.031 227 E CA -0.678 55.724 56.400 0.004 0.000 0.857 227 E CB 1.444 31.142 29.700 -0.004 0.000 1.040 227 E HN 0.152 nan 8.360 nan 0.000 0.408 228 K N 1.872 122.282 120.400 0.017 0.000 2.250 228 K HA 0.082 4.403 4.320 0.001 0.000 0.285 228 K C 0.340 176.950 176.600 0.017 0.000 1.097 228 K CA 0.204 56.506 56.287 0.025 0.000 0.913 228 K CB 0.518 33.043 32.500 0.041 0.000 1.179 228 K HN 0.362 nan 8.250 nan 0.000 0.462 229 T N 1.409 115.971 114.554 0.013 0.000 3.031 229 T HA 0.412 4.762 4.350 0.001 0.000 0.254 229 T C -0.258 174.449 174.700 0.012 0.000 1.060 229 T CA 0.725 62.831 62.100 0.010 0.000 1.135 229 T CB 0.169 69.041 68.868 0.007 0.000 0.896 229 T HN 0.630 nan 8.240 nan 0.000 0.472 230 A N 0.938 123.768 122.820 0.016 0.000 2.602 230 A HA 0.721 5.042 4.320 0.001 0.000 0.290 230 A C -3.013 174.585 177.584 0.025 0.000 1.114 230 A CA -1.536 50.512 52.037 0.018 0.000 0.683 230 A CB 0.619 19.629 19.000 0.017 0.000 1.281 230 A HN 0.008 nan 8.150 nan 0.000 0.416 231 P HA 0.217 nan 4.420 nan 0.000 0.266 231 P C -0.242 177.082 177.300 0.040 0.000 1.195 231 P CA 0.496 63.614 63.100 0.030 0.000 0.768 231 P CB 0.331 32.045 31.700 0.024 0.000 0.838 232 T N 5.467 120.049 114.554 0.047 0.000 2.814 232 T HA 0.229 4.580 4.350 0.001 0.000 0.297 232 T C -2.025 172.725 174.700 0.084 0.000 0.956 232 T CA -0.839 61.306 62.100 0.074 0.000 1.123 232 T CB -0.348 68.561 68.868 0.069 0.000 0.902 232 T HN 0.295 nan 8.240 nan 0.000 0.528 233 P HA 0.149 nan 4.420 nan 0.000 0.268 233 P C -1.891 175.418 177.300 0.014 0.000 1.208 233 P CA -1.364 61.779 63.100 0.072 0.000 0.777 233 P CB 0.027 31.791 31.700 0.107 0.000 0.875 234 P HA -0.143 nan 4.420 nan 0.000 0.226 234 P C 0.999 178.204 177.300 -0.159 0.000 1.146 234 P CA 1.280 64.335 63.100 -0.074 0.000 0.773 234 P CB -0.308 31.352 31.700 -0.066 0.000 0.772 235 A N -2.435 120.199 122.820 -0.310 0.000 2.067 235 A HA -0.081 4.239 4.320 0.001 0.000 0.219 235 A C 0.325 177.504 177.584 -0.675 0.000 1.158 235 A CA 1.074 52.756 52.037 -0.592 0.000 0.661 235 A CB -0.861 17.581 19.000 -0.929 0.000 0.801 235 A HN 0.141 nan 8.150 nan 0.000 0.452 236 Y N -0.857 119.425 120.300 -0.029 0.000 2.485 236 Y HA 0.514 5.065 4.550 0.001 0.000 0.345 236 Y C -2.452 173.409 175.900 -0.065 0.000 0.998 236 Y CA -3.434 54.644 58.100 -0.037 0.000 1.059 236 Y CB 1.222 39.666 38.460 -0.028 0.000 1.234 236 Y HN -0.038 nan 8.280 nan 0.000 0.461 237 P HA 0.324 nan 4.420 nan 0.000 0.276 237 P C -0.577 176.778 177.300 0.092 0.000 1.244 237 P CA -0.584 62.601 63.100 0.142 0.000 0.801 237 P CB 1.301 33.027 31.700 0.042 0.000 1.006 238 R N 0.530 121.112 120.500 0.137 0.000 2.738 238 R HA 0.269 4.609 4.340 0.001 0.000 0.275 238 R C 0.922 177.247 176.300 0.042 0.000 1.121 238 R CA -0.517 55.619 56.100 0.061 0.000 1.207 238 R CB 0.147 30.501 30.300 0.090 0.000 1.141 238 R HN 0.437 nan 8.270 nan 0.000 0.571 239 R N 1.122 121.637 120.500 0.025 0.000 2.758 239 R HA -0.028 4.312 4.340 0.001 0.000 0.263 239 R C -2.105 174.214 176.300 0.032 0.000 1.010 239 R CA -0.820 55.292 56.100 0.020 0.000 1.114 239 R CB -0.254 30.055 30.300 0.016 0.000 0.985 239 R HN 0.343 nan 8.270 nan 0.000 0.439 240 P HA -0.090 nan 4.420 nan 0.000 0.260 240 P C 0.516 177.836 177.300 0.033 0.000 1.172 240 P CA 1.380 64.495 63.100 0.026 0.000 0.760 240 P CB 0.534 32.242 31.700 0.013 0.000 0.773 241 G N 1.641 110.463 108.800 0.037 0.000 2.268 241 G HA2 -0.310 3.650 3.960 0.001 0.000 0.240 241 G HA3 -0.310 3.650 3.960 0.001 0.000 0.240 241 G C 1.010 175.938 174.900 0.046 0.000 1.010 241 G CA 0.233 45.354 45.100 0.034 0.000 0.618 241 G HN 0.394 nan 8.290 nan 0.000 0.516 242 V N 1.951 121.908 119.914 0.071 0.000 2.323 242 V HA -0.053 4.067 4.120 0.001 0.000 0.244 242 V C 0.675 176.839 176.094 0.116 0.000 1.041 242 V CA 2.631 65.002 62.300 0.119 0.000 1.025 242 V CB -1.035 30.859 31.823 0.119 0.000 0.656 242 V HN 0.367 nan 8.190 nan 0.000 0.451 243 P HA -0.206 nan 4.420 nan 0.000 0.215 243 P C 1.677 179.005 177.300 0.047 0.000 1.153 243 P CA 1.698 64.844 63.100 0.077 0.000 0.853 243 P CB 0.056 31.793 31.700 0.062 0.000 0.788 244 E N -0.301 119.916 120.200 0.028 0.000 2.072 244 E HA -0.211 4.139 4.350 0.001 0.000 0.191 244 E C 2.291 178.867 176.600 -0.040 0.000 0.985 244 E CA 0.807 57.207 56.400 0.001 0.000 0.801 244 E CB -0.190 29.512 29.700 0.002 0.000 0.750 244 E HN -0.008 nan 8.360 nan 0.000 0.452 245 R N -0.797 119.662 120.500 -0.069 0.000 2.090 245 R HA -0.047 4.293 4.340 0.001 0.000 0.228 245 R C 0.398 176.438 176.300 -0.432 0.000 1.110 245 R CA 0.989 56.947 56.100 -0.236 0.000 0.973 245 R CB 0.218 30.382 30.300 -0.228 0.000 0.869 245 R HN 0.247 nan 8.270 nan 0.000 0.440 246 H N 0.025 119.108 119.070 0.022 0.000 2.379 246 H HA 0.306 4.863 4.556 0.001 0.000 0.229 246 H C -2.442 172.902 175.328 0.026 0.000 1.423 246 H CA -2.223 53.840 56.048 0.024 0.000 1.375 246 H CB 1.156 30.935 29.762 0.028 0.000 1.592 246 H HN 0.163 nan 8.280 nan 0.000 0.507 247 P HA -0.011 nan 4.420 nan 0.000 0.268 247 P C 1.367 178.698 177.300 0.052 0.000 1.208 247 P CA -0.135 62.995 63.100 0.051 0.000 0.777 247 P CB 1.391 33.104 31.700 0.021 0.000 0.875 248 L N 0.423 121.657 121.223 0.018 0.000 2.376 248 L HA -0.043 4.298 4.340 0.001 0.000 0.219 248 L C 1.076 177.944 176.870 -0.002 0.000 1.133 248 L CA 0.959 55.798 54.840 -0.003 0.000 0.816 248 L CB -0.415 41.596 42.059 -0.081 0.000 0.933 248 L HN 0.580 nan 8.230 nan 0.000 0.449 249 c N 0.000 118.599 118.600 -0.002 0.000 2.653 249 c HA 0.000 4.570 4.570 0.001 0.000 0.325 249 c CA 0.000 56.328 56.329 -0.001 0.000 1.963 249 c CB 0.000 42.503 42.510 -0.012 0.000 2.134 249 c HN 0.000 nan 8.230 nan 0.000 0.568