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 3g8a_1_A DATA FIRST_RESID 1 DATA SEQUENCE MFXGKHPGGL SERGRALLLE GGKALGLDLK PHLEAFSRLY ALLQXXXXXX DATA SEQUENCE XXXXXXXEEE VVVKHFLDSL TLLRLPLWQG PLRVLDLGTG AGFPGLPLKI DATA SEQUENCE VRPELELVLV DATRKKVAFV ERAIEVLGLK GARALWGRAE VLAREAGHRE DATA SEQUENCE AYARAVARAV APLcVLSELL LPFLEVGGAA VAMKGPRVEE ELAPLPPALE DATA SEQUENCE RLGGRLGEVL ALQLPLSGEA RHLVVLEKTA PTPPAYPRRP GVPERHPLc 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.145 176.300 -0.258 0.000 1.140 1 M CA 0.000 55.061 55.300 -0.399 0.000 0.988 1 M CB 0.000 32.099 32.600 -0.834 0.000 1.302 5 K N 0.662 121.106 120.400 0.072 0.000 2.168 5 K HA 0.665 4.989 4.320 0.006 0.000 0.239 5 K C -1.026 175.651 176.600 0.129 0.000 0.999 5 K CA -1.088 55.255 56.287 0.094 0.000 0.900 5 K CB 1.814 34.356 32.500 0.070 0.000 1.111 5 K HN 0.502 nan 8.250 nan 0.000 0.452 6 H N 1.607 120.713 119.070 0.060 0.000 3.275 6 H HA 0.167 4.727 4.556 0.006 0.000 0.326 6 H C -2.300 173.081 175.328 0.088 0.000 1.096 6 H CA -1.797 54.293 56.048 0.070 0.000 1.579 6 H CB 1.319 31.128 29.762 0.077 0.000 1.834 6 H HN 0.342 nan 8.280 nan 0.000 0.510 7 P HA -0.082 nan 4.420 nan 0.000 0.215 7 P C 0.911 178.375 177.300 0.273 0.000 1.163 7 P CA 1.725 64.947 63.100 0.203 0.000 0.894 7 P CB 0.204 31.966 31.700 0.104 0.000 0.791 8 G N -1.421 107.620 108.800 0.401 0.000 4.637 8 G HA2 0.533 4.496 3.960 0.006 0.000 0.308 8 G HA3 0.533 4.496 3.960 0.006 0.000 0.308 8 G C 0.057 175.042 174.900 0.142 0.000 1.377 8 G CA 0.235 45.488 45.100 0.256 0.000 1.176 8 G HN 0.555 nan 8.290 nan 0.000 0.601 9 G N -0.351 108.467 108.800 0.030 0.000 2.341 9 G HA2 0.344 4.308 3.960 0.006 0.000 0.299 9 G HA3 0.344 4.308 3.960 0.006 0.000 0.299 9 G C -1.078 173.800 174.900 -0.037 0.000 1.274 9 G CA -1.078 43.904 45.100 -0.197 0.000 0.853 9 G HN 0.287 nan 8.290 nan 0.000 0.493 10 L N 1.833 122.972 121.223 -0.141 0.000 2.416 10 L HA 0.380 4.724 4.340 0.006 0.000 0.272 10 L C 1.600 178.411 176.870 -0.098 0.000 1.161 10 L CA -0.301 54.405 54.840 -0.223 0.000 0.845 10 L CB 1.140 43.100 42.059 -0.166 0.000 1.119 10 L HN 0.781 nan 8.230 nan 0.000 0.464 11 S N 1.419 117.086 115.700 -0.055 0.000 2.606 11 S HA -0.003 4.471 4.470 0.006 0.000 0.257 11 S C 1.014 175.643 174.600 0.047 0.000 1.327 11 S CA -0.292 57.941 58.200 0.055 0.000 0.984 11 S CB 0.918 64.139 63.200 0.035 0.000 0.941 11 S HN 0.778 nan 8.310 nan 0.000 0.576 12 E N 0.565 120.823 120.200 0.098 0.000 2.097 12 E HA -0.262 4.092 4.350 0.006 0.000 0.196 12 E C 2.268 178.915 176.600 0.078 0.000 1.000 12 E CA 1.295 57.766 56.400 0.118 0.000 0.804 12 E CB -0.124 29.674 29.700 0.163 0.000 0.740 12 E HN 0.734 nan 8.360 nan 0.000 0.454 13 R N -0.404 120.112 120.500 0.027 0.000 2.075 13 R HA -0.089 4.254 4.340 0.006 0.000 0.232 13 R C 2.400 178.571 176.300 -0.216 0.000 1.126 13 R CA 1.446 57.457 56.100 -0.149 0.000 0.963 13 R CB -0.501 29.735 30.300 -0.106 0.000 0.858 13 R HN 0.239 nan 8.270 nan 0.000 0.435 14 G N 0.526 109.232 108.800 -0.156 0.000 2.418 14 G HA2 -0.269 3.695 3.960 0.006 0.000 0.217 14 G HA3 -0.269 3.695 3.960 0.006 0.000 0.217 14 G C 1.426 176.241 174.900 -0.141 0.000 1.158 14 G CA 0.636 45.623 45.100 -0.189 0.000 0.771 14 G HN 0.311 nan 8.290 nan 0.000 0.545 15 R N 0.453 120.903 120.500 -0.084 0.000 2.081 15 R HA 0.038 4.381 4.340 0.006 0.000 0.235 15 R C 3.016 179.286 176.300 -0.050 0.000 1.131 15 R CA 1.243 57.323 56.100 -0.033 0.000 0.960 15 R CB -0.362 29.950 30.300 0.020 0.000 0.856 15 R HN 0.348 nan 8.270 nan 0.000 0.436 16 A N 0.855 123.624 122.820 -0.085 0.000 1.969 16 A HA -0.097 4.226 4.320 0.006 0.000 0.218 16 A C 2.129 179.604 177.584 -0.181 0.000 1.169 16 A CA 1.035 53.002 52.037 -0.116 0.000 0.635 16 A CB -0.414 18.462 19.000 -0.207 0.000 0.810 16 A HN 0.182 nan 8.150 nan 0.000 0.445 17 L N -1.170 119.915 121.223 -0.229 0.000 2.056 17 L HA -0.151 4.192 4.340 0.006 0.000 0.207 17 L C 2.532 179.324 176.870 -0.131 0.000 1.078 17 L CA 1.122 55.844 54.840 -0.197 0.000 0.749 17 L CB -0.411 41.523 42.059 -0.207 0.000 0.901 17 L HN 0.471 nan 8.230 nan 0.000 0.433 18 L N -0.295 120.862 121.223 -0.111 0.000 2.017 18 L HA -0.221 4.123 4.340 0.006 0.000 0.208 18 L C 2.298 179.118 176.870 -0.084 0.000 1.073 18 L CA 1.743 56.525 54.840 -0.097 0.000 0.745 18 L CB -0.433 41.578 42.059 -0.081 0.000 0.894 18 L HN 0.106 nan 8.230 nan 0.000 0.432 19 L N -0.806 120.384 121.223 -0.055 0.000 2.017 19 L HA -0.234 4.110 4.340 0.006 0.000 0.208 19 L C 2.566 179.419 176.870 -0.027 0.000 1.073 19 L CA 1.664 56.489 54.840 -0.025 0.000 0.745 19 L CB -0.547 41.512 42.059 0.001 0.000 0.894 19 L HN 0.369 nan 8.230 nan 0.000 0.432 20 E N -0.190 119.985 120.200 -0.041 0.000 2.051 20 E HA -0.189 4.165 4.350 0.006 0.000 0.192 20 E C 2.157 178.733 176.600 -0.040 0.000 0.991 20 E CA 1.102 57.480 56.400 -0.036 0.000 0.799 20 E CB -0.329 29.339 29.700 -0.054 0.000 0.748 20 E HN 0.557 nan 8.360 nan 0.000 0.449 21 G N 0.704 109.469 108.800 -0.059 0.000 2.440 21 G HA2 -0.274 3.689 3.960 0.006 0.000 0.218 21 G HA3 -0.274 3.689 3.960 0.006 0.000 0.218 21 G C 1.552 176.426 174.900 -0.043 0.000 1.154 21 G CA 0.902 45.968 45.100 -0.056 0.000 0.767 21 G HN 0.397 nan 8.290 nan 0.000 0.552 22 G N 0.655 109.427 108.800 -0.047 0.000 2.459 22 G HA2 -0.197 3.767 3.960 0.006 0.000 0.217 22 G HA3 -0.197 3.767 3.960 0.006 0.000 0.217 22 G C 1.806 176.701 174.900 -0.008 0.000 1.183 22 G CA 1.192 46.273 45.100 -0.032 0.000 0.776 22 G HN 0.475 nan 8.290 nan 0.000 0.552 23 K N 0.495 120.892 120.400 -0.004 0.000 2.103 23 K HA -0.023 4.301 4.320 0.006 0.000 0.207 23 K C 2.892 179.494 176.600 0.003 0.000 1.048 23 K CA 1.040 57.330 56.287 0.005 0.000 0.930 23 K CB -0.232 32.272 32.500 0.006 0.000 0.716 23 K HN 0.280 nan 8.250 nan 0.000 0.444 24 A N 0.920 123.737 122.820 -0.006 0.000 2.019 24 A HA -0.109 4.215 4.320 0.006 0.000 0.219 24 A C 1.926 179.509 177.584 -0.001 0.000 1.164 24 A CA 1.189 53.222 52.037 -0.006 0.000 0.644 24 A CB -0.417 18.575 19.000 -0.015 0.000 0.805 24 A HN 0.192 nan 8.150 nan 0.000 0.449 25 L N -1.682 119.541 121.223 -0.000 0.000 2.492 25 L HA 0.168 4.511 4.340 0.006 0.000 0.223 25 L C 1.622 178.504 176.870 0.019 0.000 1.132 25 L CA 0.613 55.458 54.840 0.009 0.000 0.850 25 L CB -0.137 41.926 42.059 0.007 0.000 0.966 25 L HN 0.588 nan 8.230 nan 0.000 0.454 26 G N 0.457 109.268 108.800 0.018 0.000 2.131 26 G HA2 -0.214 3.750 3.960 0.006 0.000 0.201 26 G HA3 -0.214 3.750 3.960 0.006 0.000 0.201 26 G C -0.103 174.817 174.900 0.033 0.000 1.000 26 G CA -0.380 44.735 45.100 0.026 0.000 0.680 26 G HN 0.174 nan 8.290 nan 0.000 0.514 27 L N 0.294 121.535 121.223 0.031 0.000 2.334 27 L HA 0.638 4.981 4.340 0.006 0.000 0.273 27 L C -0.438 176.460 176.870 0.048 0.000 1.013 27 L CA -1.088 53.779 54.840 0.044 0.000 0.816 27 L CB 1.767 43.850 42.059 0.041 0.000 1.278 27 L HN 0.115 nan 8.230 nan 0.000 0.431 28 D N 2.437 122.876 120.400 0.066 0.000 2.412 28 D HA 0.276 4.920 4.640 0.006 0.000 0.224 28 D C 0.263 176.627 176.300 0.107 0.000 1.093 28 D CA -0.154 53.884 54.000 0.064 0.000 0.850 28 D CB 1.076 41.904 40.800 0.047 0.000 1.046 28 D HN 0.391 nan 8.370 nan 0.000 0.507 29 L N 3.393 124.675 121.223 0.099 0.000 2.628 29 L HA 0.170 4.513 4.340 0.006 0.000 0.229 29 L C 2.052 179.000 176.870 0.129 0.000 1.137 29 L CA -0.148 54.794 54.840 0.170 0.000 0.909 29 L CB 0.056 42.172 42.059 0.095 0.000 1.137 29 L HN 0.308 nan 8.230 nan 0.000 0.470 30 K N 1.148 121.581 120.400 0.055 0.000 2.020 30 K HA -0.167 4.157 4.320 0.006 0.000 0.212 30 K C -0.525 176.053 176.600 -0.037 0.000 1.050 30 K CA 1.723 58.021 56.287 0.018 0.000 0.929 30 K CB -0.843 31.659 32.500 0.005 0.000 0.714 30 K HN 0.227 nan 8.250 nan 0.000 0.443 31 P HA -0.122 nan 4.420 nan 0.000 0.228 31 P C 0.131 177.197 177.300 -0.390 0.000 1.151 31 P CA 1.246 64.162 63.100 -0.305 0.000 0.770 31 P CB 0.147 31.566 31.700 -0.468 0.000 0.786 32 H N -2.079 117.027 119.070 0.061 0.000 2.755 32 H HA 0.273 4.832 4.556 0.006 0.000 0.273 32 H C 1.812 177.226 175.328 0.143 0.000 1.055 32 H CA -0.212 55.877 56.048 0.068 0.000 1.191 32 H CB 0.026 29.866 29.762 0.131 0.000 1.536 32 H HN 0.131 nan 8.280 nan 0.000 0.529 33 L N 0.648 121.988 121.223 0.196 0.000 2.042 33 L HA -0.183 4.160 4.340 0.006 0.000 0.210 33 L C 2.287 179.238 176.870 0.134 0.000 1.076 33 L CA 1.311 56.259 54.840 0.180 0.000 0.749 33 L CB 0.031 42.152 42.059 0.103 0.000 0.893 33 L HN 0.145 nan 8.230 nan 0.000 0.432 34 E N 0.008 120.252 120.200 0.073 0.000 2.072 34 E HA -0.168 4.186 4.350 0.006 0.000 0.191 34 E C 2.250 178.854 176.600 0.006 0.000 0.985 34 E CA 1.303 57.727 56.400 0.042 0.000 0.801 34 E CB -0.340 29.376 29.700 0.027 0.000 0.750 34 E HN 0.461 nan 8.360 nan 0.000 0.452 35 A N 0.631 123.422 122.820 -0.048 0.000 1.877 35 A HA -0.154 4.170 4.320 0.006 0.000 0.216 35 A C 2.079 179.512 177.584 -0.253 0.000 1.186 35 A CA 1.225 53.152 52.037 -0.184 0.000 0.620 35 A CB -0.823 17.999 19.000 -0.297 0.000 0.822 35 A HN 0.159 nan 8.150 nan 0.000 0.443 36 F N 0.039 119.909 119.950 -0.132 0.000 2.146 36 F HA -0.108 4.423 4.527 0.005 0.000 0.298 36 F C 2.967 178.774 175.800 0.010 0.000 1.096 36 F CA 1.393 59.236 58.000 -0.262 0.000 1.275 36 F CB -0.662 38.126 39.000 -0.352 0.000 1.008 36 F HN 0.248 nan 8.300 nan 0.000 0.480 37 S N -0.040 115.785 115.700 0.209 0.000 2.370 37 S HA -0.200 4.274 4.470 0.006 0.000 0.226 37 S C 2.282 176.985 174.600 0.172 0.000 1.033 37 S CA 1.374 59.676 58.200 0.170 0.000 1.011 37 S CB -0.160 63.059 63.200 0.031 0.000 0.852 37 S HN 0.301 nan 8.310 nan 0.000 0.457 38 R N -0.096 120.457 120.500 0.087 0.000 2.092 38 R HA -0.013 4.330 4.340 0.006 0.000 0.231 38 R C 2.261 178.619 176.300 0.096 0.000 1.119 38 R CA 1.302 57.438 56.100 0.061 0.000 0.970 38 R CB -0.459 29.840 30.300 -0.000 0.000 0.864 38 R HN 0.360 nan 8.270 nan 0.000 0.440 39 L N 0.029 121.325 121.223 0.121 0.000 2.017 39 L HA -0.199 4.144 4.340 0.006 0.000 0.208 39 L C 2.054 179.186 176.870 0.437 0.000 1.073 39 L CA 1.706 56.673 54.840 0.211 0.000 0.745 39 L CB -0.822 41.318 42.059 0.136 0.000 0.894 39 L HN 0.121 nan 8.230 nan 0.000 0.432 40 Y N 0.499 121.077 120.300 0.463 0.000 2.081 40 Y HA -0.297 4.256 4.550 0.006 0.000 0.280 40 Y C 2.413 178.440 175.900 0.211 0.000 1.163 40 Y CA 2.125 60.451 58.100 0.377 0.000 1.135 40 Y CB -0.827 37.827 38.460 0.323 0.000 0.970 40 Y HN 0.248 nan 8.280 nan 0.000 0.498 41 A N 0.257 123.122 122.820 0.075 0.000 1.958 41 A HA -0.252 4.071 4.320 0.006 0.000 0.221 41 A C 2.376 179.926 177.584 -0.057 0.000 1.178 41 A CA 2.097 54.103 52.037 -0.051 0.000 0.642 41 A CB -1.276 17.759 19.000 0.057 0.000 0.816 41 A HN 0.656 nan 8.150 nan 0.000 0.453 42 L N -1.017 120.236 121.223 0.050 0.000 2.131 42 L HA 0.035 4.379 4.340 0.006 0.000 0.206 42 L C 2.329 179.363 176.870 0.272 0.000 1.087 42 L CA 0.810 55.719 54.840 0.115 0.000 0.767 42 L CB -0.139 41.952 42.059 0.052 0.000 0.917 42 L HN 0.393 nan 8.230 nan 0.000 0.441 43 L N -0.617 120.762 121.223 0.260 0.000 2.083 43 L HA -0.159 4.184 4.340 0.006 0.000 0.209 43 L C 1.533 178.372 176.870 -0.051 0.000 1.083 43 L CA 0.504 55.437 54.840 0.153 0.000 0.752 43 L CB -0.462 41.680 42.059 0.137 0.000 0.899 43 L HN 0.352 nan 8.230 nan 0.000 0.433 59 E N 2.201 122.426 120.200 0.042 0.000 2.058 59 E HA -0.236 4.117 4.350 0.006 0.000 0.194 59 E C 1.939 178.426 176.600 -0.188 0.000 0.997 59 E CA 1.697 58.042 56.400 -0.091 0.000 0.801 59 E CB 0.135 29.717 29.700 -0.196 0.000 0.746 59 E HN 0.225 nan 8.360 nan 0.000 0.450 60 E N -0.155 119.953 120.200 -0.155 0.000 2.077 60 E HA -0.180 4.174 4.350 0.006 0.000 0.193 60 E C 2.119 178.592 176.600 -0.213 0.000 0.989 60 E CA 1.304 57.599 56.400 -0.176 0.000 0.800 60 E CB 0.123 29.739 29.700 -0.140 0.000 0.746 60 E HN 0.196 nan 8.360 nan 0.000 0.452 61 V N 0.466 120.261 119.914 -0.199 0.000 2.343 61 V HA -0.244 3.879 4.120 0.006 0.000 0.247 61 V C 2.401 178.255 176.094 -0.400 0.000 1.051 61 V CA 1.446 63.575 62.300 -0.285 0.000 1.036 61 V CB -0.203 31.495 31.823 -0.207 0.000 0.654 61 V HN 0.211 nan 8.190 nan 0.000 0.451 62 V N -0.489 119.255 119.914 -0.284 0.000 2.358 62 V HA -0.192 3.931 4.120 0.006 0.000 0.246 62 V C 2.401 178.099 176.094 -0.660 0.000 1.047 62 V CA 1.730 63.792 62.300 -0.397 0.000 1.035 62 V CB -0.321 31.380 31.823 -0.203 0.000 0.658 62 V HN 0.409 nan 8.190 nan 0.000 0.452 63 V N -0.340 119.291 119.914 -0.471 0.000 2.407 63 V HA -0.226 3.898 4.120 0.006 0.000 0.248 63 V C 2.625 178.583 176.094 -0.227 0.000 1.055 63 V CA 1.619 63.728 62.300 -0.318 0.000 1.049 63 V CB -0.709 30.995 31.823 -0.198 0.000 0.662 63 V HN 0.441 nan 8.190 nan 0.000 0.455 64 K N -0.701 119.533 120.400 -0.276 0.000 2.103 64 K HA -0.156 4.167 4.320 0.006 0.000 0.207 64 K C 2.091 178.571 176.600 -0.199 0.000 1.048 64 K CA 1.432 57.572 56.287 -0.244 0.000 0.930 64 K CB -0.626 31.692 32.500 -0.303 0.000 0.716 64 K HN 0.537 nan 8.250 nan 0.000 0.444 65 H N -0.441 118.499 119.070 -0.216 0.000 2.389 65 H HA -0.031 4.528 4.556 0.006 0.000 0.299 65 H C 2.062 177.441 175.328 0.085 0.000 1.081 65 H CA 0.884 56.817 56.048 -0.192 0.000 1.345 65 H CB -0.305 29.167 29.762 -0.484 0.000 1.393 65 H HN 0.073 nan 8.280 nan 0.000 0.520 66 F N 0.786 120.848 119.950 0.188 0.000 2.126 66 F HA -0.149 4.382 4.527 0.005 0.000 0.299 66 F C 2.644 178.453 175.800 0.015 0.000 1.096 66 F CA 0.683 58.785 58.000 0.169 0.000 1.255 66 F CB -1.143 37.804 39.000 -0.089 0.000 0.997 66 F HN 0.053 nan 8.300 nan 0.000 0.479 67 L N -0.660 120.645 121.223 0.138 0.000 2.109 67 L HA -0.181 4.163 4.340 0.006 0.000 0.207 67 L C 2.156 179.058 176.870 0.054 0.000 1.086 67 L CA 1.455 56.315 54.840 0.034 0.000 0.760 67 L CB -0.643 41.401 42.059 -0.024 0.000 0.910 67 L HN 0.044 nan 8.230 nan 0.000 0.437 68 D N -0.345 120.101 120.400 0.076 0.000 2.123 68 D HA -0.176 4.468 4.640 0.006 0.000 0.196 68 D C 2.243 178.607 176.300 0.107 0.000 0.992 68 D CA 1.456 55.504 54.000 0.081 0.000 0.833 68 D CB 0.179 41.039 40.800 0.101 0.000 0.954 68 D HN 0.071 nan 8.370 nan 0.000 0.455 69 S N -0.521 115.284 115.700 0.175 0.000 2.370 69 S HA -0.113 4.360 4.470 0.006 0.000 0.226 69 S C 2.001 176.642 174.600 0.068 0.000 1.033 69 S CA 0.700 58.999 58.200 0.165 0.000 1.011 69 S CB -0.323 63.058 63.200 0.302 0.000 0.852 69 S HN 0.334 nan 8.310 nan 0.000 0.457 70 L N 1.742 123.003 121.223 0.064 0.000 2.456 70 L HA -0.068 4.276 4.340 0.006 0.000 0.224 70 L C 2.653 179.529 176.870 0.010 0.000 1.148 70 L CA 1.211 56.056 54.840 0.008 0.000 0.825 70 L CB -1.137 40.919 42.059 -0.005 0.000 0.937 70 L HN 0.486 nan 8.230 nan 0.000 0.450 71 T N -2.616 111.957 114.554 0.032 0.000 2.929 71 T HA -0.170 4.183 4.350 0.006 0.000 0.271 71 T C 1.774 176.520 174.700 0.077 0.000 1.085 71 T CA 0.733 62.860 62.100 0.045 0.000 1.125 71 T CB -0.425 68.469 68.868 0.043 0.000 0.874 71 T HN 0.291 nan 8.240 nan 0.000 0.494 72 L N 0.105 121.366 121.223 0.064 0.000 2.129 72 L HA -0.015 4.329 4.340 0.006 0.000 0.212 72 L C 2.491 179.527 176.870 0.278 0.000 1.087 72 L CA 1.175 56.100 54.840 0.142 0.000 0.757 72 L CB -0.600 41.412 42.059 -0.077 0.000 0.896 72 L HN 0.335 nan 8.230 nan 0.000 0.434 73 L N -0.622 120.672 121.223 0.119 0.000 2.622 73 L HA -0.079 4.265 4.340 0.006 0.000 0.233 73 L C 2.160 179.146 176.870 0.192 0.000 1.156 73 L CA 0.099 55.050 54.840 0.185 0.000 0.866 73 L CB -0.402 41.699 42.059 0.069 0.000 0.980 73 L HN 0.239 nan 8.230 nan 0.000 0.448 74 R N 0.234 120.828 120.500 0.156 0.000 2.307 74 R HA 0.171 4.514 4.340 0.006 0.000 0.199 74 R C 0.222 176.594 176.300 0.120 0.000 1.000 74 R CA 0.442 56.610 56.100 0.113 0.000 1.023 74 R CB -0.402 29.945 30.300 0.078 0.000 0.908 74 R HN 0.302 nan 8.270 nan 0.000 0.473 75 L N 2.441 123.773 121.223 0.182 0.000 2.322 75 L HA 0.354 4.697 4.340 0.006 0.000 0.281 75 L C -1.938 174.972 176.870 0.067 0.000 1.014 75 L CA -1.998 52.905 54.840 0.105 0.000 0.815 75 L CB 2.413 44.525 42.059 0.088 0.000 1.247 75 L HN -0.248 nan 8.230 nan 0.000 0.421 76 P HA 0.150 nan 4.420 nan 0.000 0.220 76 P C 0.348 177.525 177.300 -0.206 0.000 1.778 76 P CA 0.069 63.147 63.100 -0.036 0.000 0.912 76 P CB 0.130 31.821 31.700 -0.015 0.000 1.861 77 L N -1.806 119.075 121.223 -0.570 0.000 2.640 77 L HA 0.241 4.585 4.340 0.006 0.000 0.230 77 L C 0.536 176.850 176.870 -0.926 0.000 1.123 77 L CA 0.249 54.532 54.840 -0.928 0.000 0.900 77 L CB -0.057 41.169 42.059 -1.389 0.000 1.146 77 L HN 0.164 nan 8.230 nan 0.000 0.484 78 W N -0.785 120.528 121.300 0.021 0.000 2.357 78 W HA 0.282 4.946 4.660 0.006 0.000 0.386 78 W C 0.366 176.895 176.519 0.017 0.000 0.889 78 W CA -0.672 56.684 57.345 0.019 0.000 2.425 78 W CB 0.430 29.899 29.460 0.016 0.000 1.244 78 W HN -0.118 nan 8.180 nan 0.000 0.646 79 Q N 1.231 121.104 119.800 0.122 0.000 2.286 79 Q HA 0.482 4.826 4.340 0.006 0.000 0.257 79 Q C 0.825 176.873 176.000 0.079 0.000 0.941 79 Q CA 0.800 56.656 55.803 0.088 0.000 0.912 79 Q CB 1.187 29.949 28.738 0.040 0.000 1.192 79 Q HN 0.410 nan 8.270 nan 0.000 0.410 80 G N 4.299 113.144 108.800 0.076 0.000 2.725 80 G HA2 -0.175 3.788 3.960 0.006 0.000 0.220 80 G HA3 -0.175 3.788 3.960 0.006 0.000 0.220 80 G C -2.241 172.699 174.900 0.067 0.000 1.357 80 G CA -0.583 44.552 45.100 0.058 0.000 0.866 80 G HN 0.556 nan 8.290 nan 0.000 0.548 81 P HA 0.247 nan 4.420 nan 0.000 0.246 81 P C 0.593 177.928 177.300 0.058 0.000 1.686 81 P CA -0.137 62.992 63.100 0.048 0.000 0.867 81 P CB -0.484 31.234 31.700 0.030 0.000 1.733 82 L N 0.068 121.341 121.223 0.083 0.000 2.485 82 L HA 0.157 4.501 4.340 0.006 0.000 0.275 82 L C 1.368 178.310 176.870 0.120 0.000 1.207 82 L CA -0.146 54.753 54.840 0.098 0.000 0.855 82 L CB 0.225 42.361 42.059 0.128 0.000 1.114 82 L HN 0.022 nan 8.230 nan 0.000 0.485 83 R N 2.130 122.700 120.500 0.116 0.000 2.267 83 R HA 0.460 4.803 4.340 0.006 0.000 0.319 83 R C -1.278 175.214 176.300 0.320 0.000 1.067 83 R CA -0.368 55.829 56.100 0.162 0.000 0.936 83 R CB 0.749 31.065 30.300 0.027 0.000 1.006 83 R HN 0.435 nan 8.270 nan 0.000 0.452 84 V N 6.149 126.255 119.914 0.321 0.000 2.604 84 V HA 0.342 4.466 4.120 0.006 0.000 0.305 84 V C -0.760 175.401 176.094 0.110 0.000 1.043 84 V CA -0.983 61.472 62.300 0.258 0.000 0.888 84 V CB 1.715 33.664 31.823 0.210 0.000 0.995 84 V HN 0.595 nan 8.190 nan 0.000 0.429 85 L N 3.783 124.912 121.223 -0.157 0.000 2.287 85 L HA 0.645 4.989 4.340 0.006 0.000 0.287 85 L C -0.543 176.165 176.870 -0.269 0.000 1.022 85 L CA 0.108 54.658 54.840 -0.483 0.000 0.814 85 L CB 1.389 42.776 42.059 -1.119 0.000 1.217 85 L HN 0.695 nan 8.230 nan 0.000 0.420 86 D N 4.730 125.005 120.400 -0.207 0.000 2.412 86 D HA 0.243 4.887 4.640 0.006 0.000 0.224 86 D C -1.159 175.045 176.300 -0.159 0.000 1.093 86 D CA -0.239 53.678 54.000 -0.138 0.000 0.850 86 D CB 1.006 41.749 40.800 -0.095 0.000 1.046 86 D HN 0.459 nan 8.370 nan 0.000 0.507 87 L N 3.830 124.965 121.223 -0.146 0.000 2.264 87 L HA 0.561 4.905 4.340 0.006 0.000 0.289 87 L C 0.997 177.837 176.870 -0.050 0.000 1.044 87 L CA 0.355 55.114 54.840 -0.135 0.000 0.807 87 L CB 1.055 43.033 42.059 -0.135 0.000 1.192 87 L HN 0.637 nan 8.230 nan 0.000 0.425 88 G N 2.603 111.385 108.800 -0.030 0.000 2.256 88 G HA2 -0.321 3.642 3.960 0.006 0.000 0.272 88 G HA3 -0.321 3.642 3.960 0.006 0.000 0.272 88 G C 0.762 175.670 174.900 0.015 0.000 1.076 88 G CA 0.569 45.672 45.100 0.005 0.000 0.882 88 G HN 0.838 nan 8.290 nan 0.000 0.497 89 T N -0.677 113.885 114.554 0.013 0.000 2.977 89 T HA 0.297 4.650 4.350 0.006 0.000 0.271 89 T C 2.558 177.306 174.700 0.081 0.000 1.105 89 T CA 2.454 64.576 62.100 0.036 0.000 1.116 89 T CB -0.588 68.287 68.868 0.012 0.000 0.878 89 T HN 2.347 nan 8.240 nan 0.000 0.509 90 G N 0.809 109.644 108.800 0.058 0.000 2.622 90 G HA2 -0.325 3.639 3.960 0.006 0.000 0.307 90 G HA3 -0.325 3.639 3.960 0.006 0.000 0.307 90 G C 1.076 176.029 174.900 0.088 0.000 1.226 90 G CA 0.349 45.478 45.100 0.047 0.000 0.997 90 G HN 1.115 nan 8.290 nan 0.000 0.551 91 A N 0.730 123.611 122.820 0.102 0.000 2.261 91 A HA 0.557 4.880 4.320 0.006 0.000 0.208 91 A C 2.038 179.871 177.584 0.416 0.000 1.223 91 A CA 1.693 53.819 52.037 0.149 0.000 0.833 91 A CB -1.010 17.905 19.000 -0.142 0.000 0.830 91 A HN 2.855 nan 8.150 nan 0.000 0.483 92 G N -1.581 107.372 108.800 0.255 0.000 2.427 92 G HA2 -0.111 3.852 3.960 0.006 0.000 0.193 92 G HA3 -0.111 3.852 3.960 0.006 0.000 0.193 92 G C -0.446 174.235 174.900 -0.366 0.000 1.086 92 G CA -0.389 44.690 45.100 -0.034 0.000 0.818 92 G HN 0.353 nan 8.290 nan 0.000 0.490 93 F N -0.394 119.574 119.950 0.029 0.000 2.561 93 F HA 0.562 5.093 4.527 0.005 0.000 0.313 93 F C -1.596 174.197 175.800 -0.013 0.000 1.126 93 F CA -2.189 55.824 58.000 0.021 0.000 0.918 93 F CB 2.679 41.684 39.000 0.008 0.000 1.199 93 F HN -0.086 nan 8.300 nan 0.000 0.444 94 P HA 0.115 nan 4.420 nan 0.000 0.255 94 P C 1.252 178.505 177.300 -0.079 0.000 1.248 94 P CA 0.417 63.571 63.100 0.089 0.000 0.807 94 P CB 0.369 32.099 31.700 0.050 0.000 1.150 95 G N 1.045 109.774 108.800 -0.118 0.000 2.440 95 G HA2 -0.210 3.754 3.960 0.006 0.000 0.218 95 G HA3 -0.210 3.754 3.960 0.006 0.000 0.218 95 G C 1.462 176.230 174.900 -0.220 0.000 1.154 95 G CA 0.483 45.483 45.100 -0.167 0.000 0.767 95 G HN 0.233 nan 8.290 nan 0.000 0.552 96 L N 0.638 121.682 121.223 -0.299 0.000 2.044 96 L HA -0.002 4.341 4.340 0.006 0.000 0.205 96 L C 0.086 176.761 176.870 -0.324 0.000 1.075 96 L CA 0.879 55.518 54.840 -0.335 0.000 0.747 96 L CB -1.092 40.715 42.059 -0.419 0.000 0.903 96 L HN 0.162 nan 8.230 nan 0.000 0.435 97 P HA -0.200 nan 4.420 nan 0.000 0.215 97 P C 1.764 178.992 177.300 -0.121 0.000 1.153 97 P CA 1.130 64.206 63.100 -0.039 0.000 0.853 97 P CB 0.046 31.872 31.700 0.210 0.000 0.788 98 L N 0.360 121.470 121.223 -0.188 0.000 2.012 98 L HA -0.186 4.158 4.340 0.006 0.000 0.210 98 L C 2.268 178.978 176.870 -0.266 0.000 1.073 98 L CA 2.140 56.807 54.840 -0.288 0.000 0.748 98 L CB -1.157 40.656 42.059 -0.410 0.000 0.891 98 L HN -0.215 nan 8.230 nan 0.000 0.431 99 K N -0.183 120.073 120.400 -0.241 0.000 2.097 99 K HA -0.098 4.225 4.320 0.006 0.000 0.205 99 K C 1.917 178.375 176.600 -0.236 0.000 1.050 99 K CA 1.718 57.883 56.287 -0.204 0.000 0.938 99 K CB -0.414 31.978 32.500 -0.179 0.000 0.718 99 K HN 0.488 nan 8.250 nan 0.000 0.442 100 I N 0.550 120.922 120.570 -0.329 0.000 2.226 100 I HA -0.242 3.932 4.170 0.006 0.000 0.245 100 I C 1.990 177.791 176.117 -0.527 0.000 1.100 100 I CA 1.448 62.480 61.300 -0.446 0.000 1.374 100 I CB -0.230 37.325 38.000 -0.741 0.000 1.057 100 I HN 0.137 nan 8.210 nan 0.000 0.413 101 V N -2.669 116.974 119.914 -0.452 0.000 3.506 101 V HA 0.192 4.316 4.120 0.006 0.000 0.263 101 V C 1.025 177.018 176.094 -0.168 0.000 1.203 101 V CA 0.432 62.474 62.300 -0.430 0.000 1.133 101 V CB -0.243 31.430 31.823 -0.249 0.000 0.802 101 V HN 0.225 nan 8.190 nan 0.000 0.459 102 R N 1.555 121.968 120.500 -0.145 0.000 2.651 102 R HA 0.391 4.734 4.340 0.006 0.000 0.282 102 R C -2.126 174.147 176.300 -0.046 0.000 1.565 102 R CA -1.795 54.272 56.100 -0.055 0.000 1.661 102 R CB 0.805 31.081 30.300 -0.041 0.000 1.189 102 R HN 0.369 nan 8.270 nan 0.000 0.621 103 P HA -0.090 nan 4.420 nan 0.000 0.226 103 P C 0.446 177.742 177.300 -0.008 0.000 1.153 103 P CA 0.902 63.983 63.100 -0.031 0.000 0.777 103 P CB 0.519 32.214 31.700 -0.009 0.000 0.794 104 E N -0.168 120.040 120.200 0.014 0.000 2.274 104 E HA -0.009 4.344 4.350 0.006 0.000 0.194 104 E C 0.735 177.357 176.600 0.035 0.000 0.996 104 E CA -0.033 56.383 56.400 0.026 0.000 0.840 104 E CB -0.285 29.439 29.700 0.039 0.000 0.772 104 E HN 0.333 nan 8.360 nan 0.000 0.491 105 L N 2.147 123.395 121.223 0.041 0.000 2.540 105 L HA 0.000 4.344 4.340 0.006 0.000 0.276 105 L C 0.640 177.536 176.870 0.044 0.000 1.212 105 L CA 0.268 55.146 54.840 0.063 0.000 0.893 105 L CB 0.125 42.223 42.059 0.065 0.000 1.138 105 L HN 0.063 nan 8.230 nan 0.000 0.491 106 E N 3.751 123.989 120.200 0.064 0.000 2.001 106 E HA 0.237 4.590 4.350 0.006 0.000 0.279 106 E C -1.151 175.501 176.600 0.087 0.000 1.045 106 E CA -0.801 55.634 56.400 0.058 0.000 0.833 106 E CB 0.869 30.601 29.700 0.053 0.000 1.077 106 E HN 0.290 nan 8.360 nan 0.000 0.397 107 L N 5.605 126.860 121.223 0.053 0.000 2.295 107 L HA 0.354 4.698 4.340 0.006 0.000 0.285 107 L C -1.235 175.669 176.870 0.057 0.000 1.035 107 L CA -0.682 54.185 54.840 0.046 0.000 0.806 107 L CB 1.712 43.760 42.059 -0.019 0.000 1.214 107 L HN 0.290 nan 8.230 nan 0.000 0.426 108 V N 6.555 126.516 119.914 0.078 0.000 2.384 108 V HA 0.417 4.540 4.120 0.006 0.000 0.287 108 V C -0.436 175.627 176.094 -0.052 0.000 1.020 108 V CA -0.523 61.809 62.300 0.053 0.000 0.850 108 V CB 1.456 33.373 31.823 0.157 0.000 0.987 108 V HN 0.517 nan 8.190 nan 0.000 0.436 109 L N 6.287 127.484 121.223 -0.043 0.000 2.280 109 L HA 0.583 4.927 4.340 0.006 0.000 0.287 109 L C -0.183 176.657 176.870 -0.050 0.000 1.023 109 L CA -0.137 54.665 54.840 -0.064 0.000 0.819 109 L CB 1.596 43.627 42.059 -0.047 0.000 1.212 109 L HN 0.346 nan 8.230 nan 0.000 0.420 110 V N 2.336 122.197 119.914 -0.088 0.000 2.483 110 V HA 0.546 4.670 4.120 0.006 0.000 0.295 110 V C -0.480 175.612 176.094 -0.002 0.000 1.035 110 V CA -0.478 61.785 62.300 -0.061 0.000 0.896 110 V CB 1.868 33.594 31.823 -0.161 0.000 0.986 110 V HN 0.741 nan 8.190 nan 0.000 0.447 111 D N 2.264 122.708 120.400 0.072 0.000 2.753 111 D HA 0.486 5.129 4.640 0.006 0.000 0.224 111 D C 0.342 176.773 176.300 0.218 0.000 1.213 111 D CA -0.246 53.818 54.000 0.107 0.000 0.833 111 D CB 2.823 43.678 40.800 0.091 0.000 1.607 111 D HN 0.512 nan 8.370 nan 0.000 0.463 112 A N 1.796 124.725 122.820 0.181 0.000 2.167 112 A HA 0.119 4.442 4.320 0.006 0.000 0.214 112 A C 0.820 178.645 177.584 0.402 0.000 1.151 112 A CA 0.747 52.924 52.037 0.234 0.000 0.735 112 A CB 0.092 19.163 19.000 0.118 0.000 0.802 112 A HN 0.393 nan 8.150 nan 0.000 0.467 113 T N -0.341 114.373 114.554 0.267 0.000 2.756 113 T HA 0.300 4.654 4.350 0.006 0.000 0.290 113 T C 1.024 175.682 174.700 -0.069 0.000 0.985 113 T CA -0.496 61.690 62.100 0.143 0.000 0.955 113 T CB 1.566 70.467 68.868 0.055 0.000 0.930 113 T HN 0.448 nan 8.240 nan 0.000 0.451 114 R N 3.102 123.372 120.500 -0.382 0.000 2.081 114 R HA -0.073 4.271 4.340 0.006 0.000 0.235 114 R C 2.113 178.162 176.300 -0.419 0.000 1.131 114 R CA 1.566 57.116 56.100 -0.917 0.000 0.960 114 R CB 0.012 29.467 30.300 -1.409 0.000 0.856 114 R HN 0.435 nan 8.270 nan 0.000 0.436 115 K N 0.009 120.265 120.400 -0.240 0.000 2.097 115 K HA -0.135 4.189 4.320 0.006 0.000 0.206 115 K C 1.894 178.469 176.600 -0.041 0.000 1.049 115 K CA 1.399 57.613 56.287 -0.121 0.000 0.933 115 K CB 0.164 32.614 32.500 -0.084 0.000 0.717 115 K HN -0.017 nan 8.250 nan 0.000 0.442 116 K N 0.277 120.654 120.400 -0.038 0.000 2.026 116 K HA -0.099 4.224 4.320 0.006 0.000 0.208 116 K C 2.076 178.722 176.600 0.077 0.000 1.048 116 K CA 1.060 57.363 56.287 0.027 0.000 0.929 116 K CB -0.683 31.827 32.500 0.016 0.000 0.713 116 K HN 0.014 nan 8.250 nan 0.000 0.439 117 V N 1.752 121.668 119.914 0.003 0.000 2.332 117 V HA -0.266 3.858 4.120 0.006 0.000 0.248 117 V C 2.477 178.572 176.094 0.001 0.000 1.055 117 V CA 2.051 64.357 62.300 0.009 0.000 1.038 117 V CB -0.902 30.911 31.823 -0.016 0.000 0.651 117 V HN 0.308 nan 8.190 nan 0.000 0.450 118 A N -0.548 122.248 122.820 -0.039 0.000 1.902 118 A HA -0.250 4.074 4.320 0.006 0.000 0.217 118 A C 2.119 179.717 177.584 0.023 0.000 1.181 118 A CA 2.058 54.075 52.037 -0.032 0.000 0.623 118 A CB -0.737 18.224 19.000 -0.064 0.000 0.818 118 A HN 0.539 nan 8.150 nan 0.000 0.443 119 F N 0.735 120.650 119.950 -0.058 0.000 2.095 119 F HA -0.180 4.350 4.527 0.005 0.000 0.298 119 F C 2.228 178.009 175.800 -0.032 0.000 1.104 119 F CA 2.099 60.078 58.000 -0.035 0.000 1.232 119 F CB -0.279 38.711 39.000 -0.017 0.000 0.987 119 F HN 0.034 nan 8.300 nan 0.000 0.475 120 V N 0.723 120.689 119.914 0.086 0.000 2.343 120 V HA -0.295 3.829 4.120 0.006 0.000 0.247 120 V C 2.227 178.246 176.094 -0.124 0.000 1.051 120 V CA 2.299 64.581 62.300 -0.031 0.000 1.036 120 V CB -0.791 31.059 31.823 0.046 0.000 0.654 120 V HN 0.369 nan 8.190 nan 0.000 0.451 121 E N 0.077 120.228 120.200 -0.082 0.000 2.070 121 E HA -0.316 4.037 4.350 0.006 0.000 0.197 121 E C 2.388 178.909 176.600 -0.132 0.000 1.004 121 E CA 1.766 58.115 56.400 -0.084 0.000 0.805 121 E CB -0.291 29.376 29.700 -0.055 0.000 0.744 121 E HN 0.497 nan 8.360 nan 0.000 0.451 122 R N 0.841 121.235 120.500 -0.177 0.000 2.081 122 R HA -0.151 4.192 4.340 0.006 0.000 0.235 122 R C 2.297 178.433 176.300 -0.274 0.000 1.131 122 R CA 1.423 57.397 56.100 -0.210 0.000 0.960 122 R CB -0.250 29.913 30.300 -0.227 0.000 0.856 122 R HN 0.166 nan 8.270 nan 0.000 0.436 123 A N 1.019 123.594 122.820 -0.408 0.000 1.883 123 A HA -0.157 4.167 4.320 0.006 0.000 0.217 123 A C 2.186 179.631 177.584 -0.232 0.000 1.186 123 A CA 1.619 53.431 52.037 -0.374 0.000 0.624 123 A CB -0.578 18.152 19.000 -0.450 0.000 0.822 123 A HN 0.395 nan 8.150 nan 0.000 0.444 124 I N -0.703 119.752 120.570 -0.192 0.000 2.163 124 I HA -0.298 3.876 4.170 0.006 0.000 0.243 124 I C 2.592 178.638 176.117 -0.119 0.000 1.085 124 I CA 1.954 63.169 61.300 -0.142 0.000 1.347 124 I CB -0.293 37.642 38.000 -0.108 0.000 1.044 124 I HN 0.540 nan 8.210 nan 0.000 0.408 125 E N 0.566 120.698 120.200 -0.113 0.000 2.017 125 E HA -0.211 4.142 4.350 0.006 0.000 0.193 125 E C 2.297 178.843 176.600 -0.090 0.000 0.997 125 E CA 1.797 58.143 56.400 -0.089 0.000 0.804 125 E CB 0.076 29.728 29.700 -0.081 0.000 0.757 125 E HN 0.234 nan 8.360 nan 0.000 0.448 126 V N 0.797 120.646 119.914 -0.109 0.000 2.490 126 V HA -0.220 3.903 4.120 0.006 0.000 0.250 126 V C 2.103 178.141 176.094 -0.093 0.000 1.061 126 V CA 1.100 63.343 62.300 -0.095 0.000 1.064 126 V CB -0.268 31.492 31.823 -0.105 0.000 0.670 126 V HN 0.294 nan 8.190 nan 0.000 0.461 127 L N 0.472 121.624 121.223 -0.118 0.000 2.492 127 L HA 0.307 4.650 4.340 0.006 0.000 0.223 127 L C 1.745 178.554 176.870 -0.101 0.000 1.132 127 L CA 1.311 56.078 54.840 -0.122 0.000 0.850 127 L CB -1.122 40.834 42.059 -0.172 0.000 0.966 127 L HN 0.477 nan 8.230 nan 0.000 0.454 128 G N 0.261 109.009 108.800 -0.088 0.000 2.272 128 G HA2 -0.276 3.687 3.960 0.006 0.000 0.280 128 G HA3 -0.276 3.687 3.960 0.006 0.000 0.280 128 G C 0.194 175.050 174.900 -0.072 0.000 1.067 128 G CA -0.019 45.040 45.100 -0.069 0.000 0.902 128 G HN 0.256 nan 8.290 nan 0.000 0.500 129 L N 0.064 121.234 121.223 -0.088 0.000 2.331 129 L HA 0.387 4.731 4.340 0.006 0.000 0.278 129 L C 0.447 177.279 176.870 -0.064 0.000 1.106 129 L CA -0.399 54.388 54.840 -0.088 0.000 0.824 129 L CB 0.785 42.774 42.059 -0.117 0.000 1.142 129 L HN -0.024 nan 8.230 nan 0.000 0.443 130 K N 2.113 122.482 120.400 -0.051 0.000 2.182 130 K HA 0.438 4.762 4.320 0.006 0.000 0.262 130 K C 0.619 177.202 176.600 -0.029 0.000 0.957 130 K CA -0.300 55.966 56.287 -0.034 0.000 0.842 130 K CB 1.681 34.166 32.500 -0.026 0.000 1.099 130 K HN 0.795 nan 8.250 nan 0.000 0.438 131 G N 0.811 109.599 108.800 -0.019 0.000 2.212 131 G HA2 -0.132 3.832 3.960 0.006 0.000 0.255 131 G HA3 -0.132 3.832 3.960 0.006 0.000 0.255 131 G C -0.228 174.666 174.900 -0.009 0.000 1.062 131 G CA 0.196 45.292 45.100 -0.008 0.000 0.815 131 G HN 0.798 nan 8.290 nan 0.000 0.497 132 A N 0.001 122.810 122.820 -0.019 0.000 2.427 132 A HA 0.955 5.278 4.320 0.006 0.000 0.298 132 A C -0.078 177.497 177.584 -0.015 0.000 1.036 132 A CA -0.011 52.013 52.037 -0.023 0.000 0.701 132 A CB 1.300 20.265 19.000 -0.058 0.000 1.250 132 A HN 1.449 nan 8.150 nan 0.000 0.412 133 R N 1.359 121.861 120.500 0.004 0.000 2.725 133 R HA 0.847 5.190 4.340 0.006 0.000 0.277 133 R C -0.642 175.668 176.300 0.016 0.000 0.987 133 R CA -0.462 55.645 56.100 0.013 0.000 0.901 133 R CB 1.966 32.288 30.300 0.037 0.000 1.207 133 R HN 1.018 nan 8.270 nan 0.000 0.463 134 A N 2.537 125.366 122.820 0.016 0.000 2.306 134 A HA 0.652 4.975 4.320 0.006 0.000 0.314 134 A C -1.153 176.468 177.584 0.062 0.000 1.164 134 A CA -0.755 51.298 52.037 0.026 0.000 0.822 134 A CB 1.167 20.177 19.000 0.016 0.000 1.130 134 A HN 0.585 nan 8.150 nan 0.000 0.496 135 L N 2.027 123.295 121.223 0.075 0.000 2.438 135 L HA 0.612 4.956 4.340 0.006 0.000 0.270 135 L C -1.568 175.410 176.870 0.180 0.000 0.972 135 L CA -0.380 54.529 54.840 0.115 0.000 0.831 135 L CB 1.579 43.679 42.059 0.069 0.000 1.273 135 L HN 0.791 nan 8.230 nan 0.000 0.405 136 W N 6.434 127.736 121.300 0.004 0.000 2.335 136 W HA 0.685 5.349 4.660 0.007 0.000 0.306 136 W C 0.152 176.675 176.519 0.006 0.000 1.216 136 W CA 0.191 57.540 57.345 0.006 0.000 1.237 136 W CB 0.902 30.371 29.460 0.015 0.000 1.243 136 W HN 0.845 nan 8.180 nan 0.000 0.493 137 G N 5.041 113.823 108.800 -0.030 0.000 2.313 137 G HA2 0.309 4.273 3.960 0.006 0.000 0.296 137 G HA3 0.309 4.273 3.960 0.006 0.000 0.296 137 G C -1.703 173.153 174.900 -0.073 0.000 1.356 137 G CA -1.280 43.714 45.100 -0.177 0.000 0.833 137 G HN 0.271 nan 8.290 nan 0.000 0.552 138 R N 0.182 120.640 120.500 -0.070 0.000 2.346 138 R HA 0.623 4.966 4.340 0.006 0.000 0.311 138 R C 1.331 177.660 176.300 0.048 0.000 0.983 138 R CA 0.017 56.111 56.100 -0.010 0.000 0.880 138 R CB 1.517 31.802 30.300 -0.025 0.000 1.100 138 R HN 0.779 nan 8.270 nan 0.000 0.453 139 A N 3.288 126.165 122.820 0.096 0.000 1.903 139 A HA -0.253 4.071 4.320 0.006 0.000 0.219 139 A C 1.596 179.267 177.584 0.145 0.000 1.191 139 A CA 1.817 53.991 52.037 0.228 0.000 0.638 139 A CB -0.228 18.915 19.000 0.238 0.000 0.823 139 A HN 0.768 nan 8.150 nan 0.000 0.451 140 E N -0.691 119.548 120.200 0.065 0.000 2.204 140 E HA -0.068 4.286 4.350 0.006 0.000 0.195 140 E C 1.806 178.409 176.600 0.004 0.000 0.990 140 E CA 1.157 57.568 56.400 0.019 0.000 0.821 140 E CB -0.200 29.514 29.700 0.022 0.000 0.750 140 E HN 0.437 nan 8.360 nan 0.000 0.477 141 V N 0.088 120.013 119.914 0.019 0.000 2.492 141 V HA -0.080 4.043 4.120 0.006 0.000 0.241 141 V C 2.028 178.151 176.094 0.047 0.000 1.041 141 V CA 0.805 63.113 62.300 0.013 0.000 1.057 141 V CB -0.282 31.536 31.823 -0.009 0.000 0.711 141 V HN 0.218 nan 8.190 nan 0.000 0.468 142 L N 0.680 121.957 121.223 0.090 0.000 2.131 142 L HA -0.118 4.225 4.340 0.006 0.000 0.210 142 L C 2.442 179.438 176.870 0.209 0.000 1.092 142 L CA 1.548 56.493 54.840 0.175 0.000 0.759 142 L CB -0.631 41.503 42.059 0.124 0.000 0.903 142 L HN 0.371 nan 8.230 nan 0.000 0.435 143 A N -0.351 122.436 122.820 -0.056 0.000 2.235 143 A HA -0.015 4.308 4.320 0.006 0.000 0.208 143 A C 1.946 179.442 177.584 -0.147 0.000 1.172 143 A CA 0.470 52.264 52.037 -0.405 0.000 0.786 143 A CB -0.305 18.175 19.000 -0.867 0.000 0.804 143 A HN 0.362 nan 8.150 nan 0.000 0.479 144 R N 0.075 120.556 120.500 -0.033 0.000 2.432 144 R HA 0.160 4.503 4.340 0.006 0.000 0.260 144 R C -0.631 175.688 176.300 0.030 0.000 0.935 144 R CA -0.039 56.054 56.100 -0.011 0.000 1.080 144 R CB 0.498 30.788 30.300 -0.016 0.000 1.155 144 R HN 0.533 nan 8.270 nan 0.000 0.531 145 E N 0.462 120.714 120.200 0.086 0.000 2.216 145 E HA 0.282 4.636 4.350 0.006 0.000 0.279 145 E C 0.365 177.011 176.600 0.077 0.000 0.997 145 E CA -0.295 56.166 56.400 0.101 0.000 0.817 145 E CB 1.644 31.457 29.700 0.188 0.000 1.096 145 E HN 0.060 nan 8.360 nan 0.000 0.393 146 A N 3.189 126.025 122.820 0.027 0.000 1.978 146 A HA -0.140 4.183 4.320 0.006 0.000 0.220 146 A C 2.014 179.579 177.584 -0.032 0.000 1.170 146 A CA 1.803 53.841 52.037 0.002 0.000 0.636 146 A CB -0.741 18.252 19.000 -0.011 0.000 0.810 146 A HN 0.778 nan 8.150 nan 0.000 0.448 147 G N -2.318 106.427 108.800 -0.090 0.000 2.471 147 G HA2 -0.123 3.841 3.960 0.006 0.000 0.219 147 G HA3 -0.123 3.841 3.960 0.006 0.000 0.219 147 G C 1.373 176.062 174.900 -0.351 0.000 1.125 147 G CA 1.131 46.074 45.100 -0.262 0.000 0.775 147 G HN 0.700 nan 8.290 nan 0.000 0.548 148 H N -1.282 117.890 119.070 0.169 0.000 2.926 148 H HA 0.207 4.766 4.556 0.005 0.000 0.249 148 H C 0.988 176.559 175.328 0.406 0.000 0.963 148 H CA -0.441 55.843 56.048 0.395 0.000 1.158 148 H CB 0.531 30.643 29.762 0.583 0.000 1.445 148 H HN 0.181 nan 8.280 nan 0.000 0.452 149 R N 2.474 123.142 120.500 0.280 0.000 2.458 149 R HA -0.056 4.288 4.340 0.006 0.000 0.303 149 R C -0.160 176.225 176.300 0.143 0.000 1.013 149 R CA 0.453 56.631 56.100 0.130 0.000 1.026 149 R CB -0.038 30.281 30.300 0.031 0.000 0.948 149 R HN 0.352 nan 8.270 nan 0.000 0.417 150 E N 1.589 121.896 120.200 0.178 0.000 2.539 150 E HA -0.291 4.062 4.350 0.006 0.000 0.253 150 E C -0.070 176.600 176.600 0.117 0.000 1.145 150 E CA 0.624 57.112 56.400 0.147 0.000 0.738 150 E CB -0.961 28.785 29.700 0.076 0.000 1.308 150 E HN 0.757 nan 8.360 nan 0.000 0.409 151 A N -0.625 122.281 122.820 0.143 0.000 2.390 151 A HA 0.248 4.572 4.320 0.006 0.000 0.232 151 A C -0.027 177.407 177.584 -0.249 0.000 1.233 151 A CA 0.173 52.153 52.037 -0.096 0.000 0.907 151 A CB 0.399 19.262 19.000 -0.229 0.000 0.967 151 A HN 0.253 nan 8.150 nan 0.000 0.512 152 Y N -1.993 118.390 120.300 0.137 0.000 2.429 152 Y HA 0.545 5.097 4.550 0.004 0.000 0.342 152 Y C 1.235 177.189 175.900 0.089 0.000 1.004 152 Y CA -0.247 57.922 58.100 0.115 0.000 1.075 152 Y CB 1.903 40.443 38.460 0.133 0.000 1.214 152 Y HN 0.037 nan 8.280 nan 0.000 0.455 153 A N 2.484 125.431 122.820 0.211 0.000 1.975 153 A HA 0.195 4.519 4.320 0.006 0.000 0.215 153 A C 0.718 178.372 177.584 0.118 0.000 1.170 153 A CA 0.750 52.862 52.037 0.125 0.000 0.656 153 A CB 0.155 19.201 19.000 0.078 0.000 0.821 153 A HN 0.548 nan 8.150 nan 0.000 0.449 154 R N -1.556 119.052 120.500 0.180 0.000 2.771 154 R HA 0.760 5.104 4.340 0.006 0.000 0.274 154 R C -1.183 175.218 176.300 0.168 0.000 0.987 154 R CA 0.011 56.203 56.100 0.154 0.000 0.908 154 R CB 1.590 32.013 30.300 0.204 0.000 1.213 154 R HN 0.268 nan 8.270 nan 0.000 0.468 155 A N 0.944 123.841 122.820 0.129 0.000 2.515 155 A HA 0.722 5.046 4.320 0.006 0.000 0.298 155 A C -0.809 176.835 177.584 0.101 0.000 1.059 155 A CA -0.703 51.360 52.037 0.044 0.000 0.698 155 A CB 1.751 20.750 19.000 -0.002 0.000 1.289 155 A HN 0.503 nan 8.150 nan 0.000 0.404 156 V N -1.801 118.144 119.914 0.053 0.000 2.962 156 V HA 1.026 5.149 4.120 0.006 0.000 0.313 156 V C -0.247 175.861 176.094 0.022 0.000 1.099 156 V CA -0.345 62.002 62.300 0.079 0.000 0.971 156 V CB 1.246 33.125 31.823 0.094 0.000 1.028 156 V HN 2.338 nan 8.190 nan 0.000 0.430 157 A N 3.207 126.052 122.820 0.041 0.000 2.520 157 A HA 0.917 5.240 4.320 0.006 0.000 0.298 157 A C -0.768 176.842 177.584 0.042 0.000 1.051 157 A CA -0.852 51.202 52.037 0.028 0.000 0.690 157 A CB 2.085 21.099 19.000 0.023 0.000 1.281 157 A HN 1.149 nan 8.150 nan 0.000 0.402 158 R N 1.571 122.094 120.500 0.038 0.000 2.670 158 R HA 0.605 4.948 4.340 0.006 0.000 0.289 158 R C 0.313 176.627 176.300 0.023 0.000 0.965 158 R CA 0.284 56.408 56.100 0.039 0.000 0.899 158 R CB 1.492 31.821 30.300 0.048 0.000 1.173 158 R HN 2.327 nan 8.270 nan 0.000 0.456 159 A N 2.625 125.458 122.820 0.020 0.000 2.640 159 A HA -0.153 4.170 4.320 0.006 0.000 0.300 159 A C 0.111 177.699 177.584 0.006 0.000 1.499 159 A CA 1.062 53.104 52.037 0.008 0.000 0.759 159 A CB -1.783 17.212 19.000 -0.008 0.000 1.048 159 A HN 0.468 nan 8.150 nan 0.000 0.450 160 V N -1.957 117.965 119.914 0.014 0.000 2.806 160 V HA 0.652 4.775 4.120 0.006 0.000 0.239 160 V C 1.154 177.256 176.094 0.014 0.000 1.113 160 V CA 1.663 63.972 62.300 0.014 0.000 1.137 160 V CB 0.397 32.232 31.823 0.019 0.000 0.865 160 V HN 2.069 nan 8.190 nan 0.000 0.482 161 A N -0.859 121.971 122.820 0.015 0.000 2.540 161 A HA 0.710 5.033 4.320 0.006 0.000 0.291 161 A C -3.199 174.391 177.584 0.011 0.000 1.083 161 A CA -1.009 51.035 52.037 0.012 0.000 0.650 161 A CB 0.421 19.430 19.000 0.015 0.000 1.292 161 A HN 0.043 nan 8.150 nan 0.000 0.435 162 P HA 0.264 nan 4.420 nan 0.000 0.269 162 P C 0.915 178.218 177.300 0.004 0.000 1.217 162 P CA -0.187 62.915 63.100 0.003 0.000 0.783 162 P CB 0.376 32.075 31.700 -0.001 0.000 0.898 163 L N 0.720 121.944 121.223 0.001 0.000 2.079 163 L HA -0.235 4.108 4.340 0.006 0.000 0.210 163 L C 2.389 179.257 176.870 -0.004 0.000 1.081 163 L CA 1.720 56.561 54.840 0.002 0.000 0.752 163 L CB -0.775 41.282 42.059 -0.003 0.000 0.896 163 L HN 0.466 nan 8.230 nan 0.000 0.433 164 c N -1.066 117.529 118.600 -0.009 0.000 2.413 164 c HA -0.138 4.435 4.570 0.006 0.000 0.276 164 c C 2.794 176.875 174.090 -0.015 0.000 1.248 164 c CA 0.600 56.919 56.329 -0.016 0.000 1.742 164 c CB -0.580 41.922 42.510 -0.013 0.000 2.017 164 c HN 0.358 nan 8.230 nan 0.000 0.481 165 V N 0.327 120.239 119.914 -0.002 0.000 2.323 165 V HA -0.158 3.965 4.120 0.006 0.000 0.244 165 V C 2.378 178.479 176.094 0.013 0.000 1.041 165 V CA 1.504 63.807 62.300 0.006 0.000 1.025 165 V CB -0.657 31.173 31.823 0.011 0.000 0.656 165 V HN 0.530 nan 8.190 nan 0.000 0.451 166 L N -0.036 121.196 121.223 0.016 0.000 2.079 166 L HA -0.198 4.146 4.340 0.006 0.000 0.210 166 L C 2.647 179.534 176.870 0.029 0.000 1.081 166 L CA 1.751 56.608 54.840 0.028 0.000 0.752 166 L CB -0.444 41.632 42.059 0.028 0.000 0.896 166 L HN 0.375 nan 8.230 nan 0.000 0.433 167 S N -0.574 115.131 115.700 0.008 0.000 2.368 167 S HA -0.267 4.207 4.470 0.006 0.000 0.225 167 S C 1.796 176.385 174.600 -0.018 0.000 1.030 167 S CA 1.635 59.832 58.200 -0.004 0.000 0.999 167 S CB -0.192 62.991 63.200 -0.028 0.000 0.844 167 S HN 0.459 nan 8.310 nan 0.000 0.459 168 E N 0.852 121.030 120.200 -0.036 0.000 2.153 168 E HA -0.104 4.249 4.350 0.006 0.000 0.194 168 E C 1.797 178.398 176.600 0.003 0.000 0.988 168 E CA 0.826 57.197 56.400 -0.050 0.000 0.811 168 E CB -0.102 29.570 29.700 -0.046 0.000 0.746 168 E HN 0.458 nan 8.360 nan 0.000 0.466 169 L N 0.023 121.271 121.223 0.041 0.000 2.209 169 L HA -0.041 4.303 4.340 0.006 0.000 0.207 169 L C 2.326 179.313 176.870 0.194 0.000 1.094 169 L CA 0.431 55.330 54.840 0.098 0.000 0.790 169 L CB -0.129 41.995 42.059 0.109 0.000 0.932 169 L HN 0.212 nan 8.230 nan 0.000 0.447 170 L N -0.853 120.466 121.223 0.161 0.000 2.168 170 L HA -0.062 4.282 4.340 0.006 0.000 0.203 170 L C 2.406 179.402 176.870 0.209 0.000 1.078 170 L CA 0.543 55.520 54.840 0.229 0.000 0.780 170 L CB -0.206 41.928 42.059 0.125 0.000 0.939 170 L HN 0.158 nan 8.230 nan 0.000 0.451 171 L N 0.165 121.446 121.223 0.096 0.000 2.042 171 L HA -0.168 4.175 4.340 0.006 0.000 0.210 171 L C -0.412 176.490 176.870 0.053 0.000 1.076 171 L CA 1.463 56.343 54.840 0.065 0.000 0.749 171 L CB -1.482 40.586 42.059 0.016 0.000 0.893 171 L HN 0.215 nan 8.230 nan 0.000 0.432 172 P HA -0.138 nan 4.420 nan 0.000 0.225 172 P C 1.140 178.376 177.300 -0.107 0.000 1.148 172 P CA 1.240 64.279 63.100 -0.101 0.000 0.779 172 P CB -0.016 31.556 31.700 -0.214 0.000 0.780 173 F N -1.303 118.712 119.950 0.108 0.000 2.615 173 F HA 0.078 4.612 4.527 0.011 0.000 0.297 173 F C 1.275 177.220 175.800 0.242 0.000 1.124 173 F CA 0.308 58.423 58.000 0.191 0.000 1.451 173 F CB -0.521 38.526 39.000 0.077 0.000 1.103 173 F HN -0.202 nan 8.300 nan 0.000 0.569 174 L N 1.710 123.112 121.223 0.297 0.000 2.305 174 L HA 0.194 4.538 4.340 0.006 0.000 0.281 174 L C 0.628 177.590 176.870 0.154 0.000 1.085 174 L CA -0.687 54.288 54.840 0.225 0.000 0.813 174 L CB 0.591 42.740 42.059 0.150 0.000 1.157 174 L HN 0.178 nan 8.230 nan 0.000 0.436 175 E N 2.609 122.890 120.200 0.135 0.000 2.404 175 E HA 0.160 4.514 4.350 0.006 0.000 0.261 175 E C -0.531 176.104 176.600 0.059 0.000 1.074 175 E CA -0.832 55.615 56.400 0.080 0.000 0.917 175 E CB 0.965 30.700 29.700 0.058 0.000 0.965 175 E HN 0.219 nan 8.360 nan 0.000 0.433 176 V N 2.579 122.518 119.914 0.041 0.000 2.617 176 V HA 0.179 4.303 4.120 0.006 0.000 0.304 176 V C 1.523 177.630 176.094 0.022 0.000 1.040 176 V CA 1.733 64.050 62.300 0.029 0.000 1.149 176 V CB 0.136 31.972 31.823 0.021 0.000 0.914 176 V HN 1.053 nan 8.190 nan 0.000 0.487 177 G N 3.466 112.276 108.800 0.016 0.000 2.217 177 G HA2 -0.161 3.803 3.960 0.006 0.000 0.246 177 G HA3 -0.161 3.803 3.960 0.006 0.000 0.246 177 G C 0.591 175.494 174.900 0.004 0.000 0.990 177 G CA 0.109 45.213 45.100 0.006 0.000 0.627 177 G HN 1.348 nan 8.290 nan 0.000 0.522 178 G N -0.261 108.552 108.800 0.021 0.000 2.621 178 G HA2 0.767 4.730 3.960 0.006 0.000 0.271 178 G HA3 0.767 4.730 3.960 0.006 0.000 0.271 178 G C 0.033 174.939 174.900 0.009 0.000 1.236 178 G CA 0.526 45.641 45.100 0.024 0.000 0.958 178 G HN 1.722 nan 8.290 nan 0.000 0.512 179 A N -1.524 121.296 122.820 0.000 0.000 2.549 179 A HA 0.826 5.150 4.320 0.006 0.000 0.297 179 A C -0.351 177.243 177.584 0.016 0.000 1.061 179 A CA 0.043 52.073 52.037 -0.012 0.000 0.690 179 A CB 1.469 20.428 19.000 -0.068 0.000 1.287 179 A HN 1.968 nan 8.150 nan 0.000 0.402 180 A N 0.728 123.571 122.820 0.038 0.000 2.340 180 A HA 0.753 5.076 4.320 0.006 0.000 0.331 180 A C -0.866 176.764 177.584 0.076 0.000 1.140 180 A CA -0.522 51.558 52.037 0.071 0.000 0.801 180 A CB 1.276 20.322 19.000 0.075 0.000 1.234 180 A HN 1.404 nan 8.150 nan 0.000 0.469 181 V N 1.605 121.593 119.914 0.123 0.000 2.378 181 V HA 0.600 4.724 4.120 0.006 0.000 0.288 181 V C 0.450 176.611 176.094 0.111 0.000 1.016 181 V CA -0.385 61.995 62.300 0.133 0.000 0.840 181 V CB 1.199 33.153 31.823 0.220 0.000 0.994 181 V HN 1.139 nan 8.190 nan 0.000 0.431 182 A N 6.935 129.806 122.820 0.086 0.000 2.269 182 A HA 0.724 5.047 4.320 0.006 0.000 0.302 182 A C 0.007 177.640 177.584 0.082 0.000 1.266 182 A CA -0.460 51.621 52.037 0.072 0.000 0.894 182 A CB 0.146 19.179 19.000 0.054 0.000 1.147 182 A HN 0.844 nan 8.150 nan 0.000 0.537 183 M N 3.620 123.269 119.600 0.080 0.000 2.146 183 M HA 0.278 4.762 4.480 0.006 0.000 0.352 183 M C -0.018 176.328 176.300 0.077 0.000 1.343 183 M CA 0.249 55.599 55.300 0.084 0.000 1.115 183 M CB 0.598 33.246 32.600 0.079 0.000 1.657 183 M HN 0.477 nan 8.290 nan 0.000 0.471 184 K N 1.560 122.017 120.400 0.095 0.000 2.395 184 K HA 0.722 5.046 4.320 0.006 0.000 0.245 184 K C 0.127 176.799 176.600 0.121 0.000 1.017 184 K CA -0.573 55.772 56.287 0.097 0.000 0.852 184 K CB 1.966 34.521 32.500 0.091 0.000 1.311 184 K HN 0.773 nan 8.250 nan 0.000 0.452 185 G N 0.406 109.275 108.800 0.114 0.000 2.630 185 G HA2 0.243 4.207 3.960 0.006 0.000 0.223 185 G HA3 0.243 4.207 3.960 0.006 0.000 0.223 185 G C -1.854 173.164 174.900 0.198 0.000 1.434 185 G CA -0.627 44.539 45.100 0.111 0.000 1.057 185 G HN 0.242 nan 8.290 nan 0.000 0.570 186 P HA 0.052 nan 4.420 nan 0.000 0.221 186 P C 0.394 177.819 177.300 0.208 0.000 1.150 186 P CA 0.793 64.003 63.100 0.183 0.000 0.800 186 P CB 0.250 32.001 31.700 0.086 0.000 0.787 187 R N -0.159 120.394 120.500 0.088 0.000 2.360 187 R HA 0.314 4.658 4.340 0.006 0.000 0.318 187 R C 0.347 176.606 176.300 -0.070 0.000 0.950 187 R CA -0.311 55.788 56.100 -0.001 0.000 0.837 187 R CB 1.557 31.860 30.300 0.004 0.000 1.165 187 R HN -0.100 nan 8.270 nan 0.000 0.458 188 V N -1.548 118.255 119.914 -0.185 0.000 3.451 188 V HA 0.159 4.283 4.120 0.006 0.000 0.288 188 V C 1.305 177.320 176.094 -0.132 0.000 1.502 188 V CA -0.130 62.061 62.300 -0.182 0.000 1.026 188 V CB 0.582 32.218 31.823 -0.311 0.000 0.840 188 V HN 0.475 nan 8.190 nan 0.000 0.437 189 E N 1.949 122.080 120.200 -0.115 0.000 2.038 189 E HA -0.236 4.117 4.350 0.006 0.000 0.195 189 E C 2.028 178.598 176.600 -0.050 0.000 1.000 189 E CA 2.264 58.618 56.400 -0.075 0.000 0.803 189 E CB -0.025 29.643 29.700 -0.054 0.000 0.750 189 E HN 0.763 nan 8.360 nan 0.000 0.448 190 E N 0.881 121.057 120.200 -0.040 0.000 2.072 190 E HA -0.130 4.224 4.350 0.006 0.000 0.191 190 E C 2.014 178.598 176.600 -0.026 0.000 0.985 190 E CA 0.963 57.347 56.400 -0.027 0.000 0.801 190 E CB -0.182 29.506 29.700 -0.020 0.000 0.750 190 E HN 0.362 nan 8.360 nan 0.000 0.452 191 E N 0.120 120.302 120.200 -0.031 0.000 2.150 191 E HA -0.118 4.235 4.350 0.006 0.000 0.193 191 E C 2.016 178.600 176.600 -0.027 0.000 0.985 191 E CA 0.650 57.035 56.400 -0.025 0.000 0.814 191 E CB -0.068 29.617 29.700 -0.024 0.000 0.752 191 E HN 0.244 nan 8.360 nan 0.000 0.466 192 L N 0.446 121.646 121.223 -0.037 0.000 2.131 192 L HA -0.060 4.284 4.340 0.006 0.000 0.206 192 L C 2.585 179.440 176.870 -0.026 0.000 1.087 192 L CA 0.589 55.408 54.840 -0.034 0.000 0.767 192 L CB -0.395 41.636 42.059 -0.047 0.000 0.917 192 L HN 0.100 nan 8.230 nan 0.000 0.441 193 A N 1.111 123.915 122.820 -0.025 0.000 1.884 193 A HA -0.176 4.147 4.320 0.006 0.000 0.219 193 A C -0.278 177.297 177.584 -0.015 0.000 1.197 193 A CA 2.204 54.230 52.037 -0.019 0.000 0.637 193 A CB -1.944 17.046 19.000 -0.017 0.000 0.827 193 A HN 0.364 nan 8.150 nan 0.000 0.450 194 P HA 0.171 nan 4.420 nan 0.000 0.261 194 P C 0.924 178.214 177.300 -0.016 0.000 1.352 194 P CA -0.042 63.050 63.100 -0.012 0.000 0.891 194 P CB 0.291 31.985 31.700 -0.010 0.000 1.383 195 L N 1.301 122.514 121.223 -0.018 0.000 2.095 195 L HA 0.151 4.495 4.340 0.006 0.000 0.204 195 L C -0.851 176.005 176.870 -0.023 0.000 1.080 195 L CA 1.919 56.746 54.840 -0.021 0.000 0.759 195 L CB -1.816 40.231 42.059 -0.019 0.000 0.914 195 L HN -0.047 nan 8.230 nan 0.000 0.439 196 P HA -0.086 nan 4.420 nan 0.000 0.215 196 P C -1.380 175.908 177.300 -0.020 0.000 1.153 196 P CA 1.684 64.774 63.100 -0.017 0.000 0.853 196 P CB -1.087 30.605 31.700 -0.012 0.000 0.788 197 P HA -0.163 nan 4.420 nan 0.000 0.215 197 P C 1.524 178.803 177.300 -0.034 0.000 1.153 197 P CA 2.001 65.089 63.100 -0.020 0.000 0.853 197 P CB -0.665 31.026 31.700 -0.014 0.000 0.788 198 A N -0.695 122.098 122.820 -0.045 0.000 1.933 198 A HA -0.158 4.165 4.320 0.006 0.000 0.218 198 A C 2.220 179.743 177.584 -0.101 0.000 1.175 198 A CA 1.356 53.346 52.037 -0.079 0.000 0.628 198 A CB -1.624 17.331 19.000 -0.074 0.000 0.814 198 A HN 0.106 nan 8.150 nan 0.000 0.444 199 L N -0.915 120.268 121.223 -0.066 0.000 2.046 199 L HA -0.211 4.133 4.340 0.006 0.000 0.208 199 L C 2.658 179.496 176.870 -0.053 0.000 1.077 199 L CA 1.816 56.621 54.840 -0.059 0.000 0.747 199 L CB -0.570 41.470 42.059 -0.033 0.000 0.896 199 L HN 0.553 nan 8.230 nan 0.000 0.432 200 E N 0.603 120.779 120.200 -0.039 0.000 2.085 200 E HA -0.239 4.114 4.350 0.006 0.000 0.194 200 E C 2.282 178.869 176.600 -0.023 0.000 0.994 200 E CA 1.197 57.583 56.400 -0.023 0.000 0.801 200 E CB 0.104 29.797 29.700 -0.013 0.000 0.743 200 E HN 0.405 nan 8.360 nan 0.000 0.453 201 R N -0.233 120.240 120.500 -0.045 0.000 2.237 201 R HA -0.048 4.296 4.340 0.006 0.000 0.219 201 R C 2.049 178.315 176.300 -0.058 0.000 1.080 201 R CA 0.639 56.722 56.100 -0.029 0.000 0.995 201 R CB -0.009 30.258 30.300 -0.055 0.000 0.875 201 R HN 0.236 nan 8.270 nan 0.000 0.462 202 L N -1.130 120.019 121.223 -0.124 0.000 2.585 202 L HA 0.262 4.605 4.340 0.006 0.000 0.226 202 L C 1.086 177.947 176.870 -0.015 0.000 1.113 202 L CA 0.300 55.072 54.840 -0.114 0.000 0.876 202 L CB 0.554 42.507 42.059 -0.177 0.000 1.072 202 L HN 0.412 nan 8.230 nan 0.000 0.468 203 G N -0.076 108.721 108.800 -0.005 0.000 2.141 203 G HA2 -0.195 3.768 3.960 0.006 0.000 0.231 203 G HA3 -0.195 3.768 3.960 0.006 0.000 0.231 203 G C 0.410 175.312 174.900 0.004 0.000 0.984 203 G CA -0.203 44.903 45.100 0.010 0.000 0.660 203 G HN 0.496 nan 8.290 nan 0.000 0.525 204 G N -0.875 107.920 108.800 -0.009 0.000 2.461 204 G HA2 0.751 4.715 3.960 0.006 0.000 0.329 204 G HA3 0.751 4.715 3.960 0.006 0.000 0.329 204 G C -0.345 174.550 174.900 -0.007 0.000 1.170 204 G CA -0.863 44.234 45.100 -0.005 0.000 0.935 204 G HN 0.426 nan 8.290 nan 0.000 0.492 205 R N -0.740 119.758 120.500 -0.004 0.000 2.744 205 R HA 0.357 4.700 4.340 0.006 0.000 0.279 205 R C -1.223 175.075 176.300 -0.003 0.000 0.977 205 R CA -0.931 55.167 56.100 -0.004 0.000 0.906 205 R CB 2.308 32.606 30.300 -0.002 0.000 1.197 205 R HN 0.400 nan 8.270 nan 0.000 0.463 206 L N 2.129 123.350 121.223 -0.004 0.000 2.410 206 L HA 0.305 4.648 4.340 0.006 0.000 0.273 206 L C 0.438 177.309 176.870 0.001 0.000 1.144 206 L CA 0.864 55.704 54.840 -0.001 0.000 0.863 206 L CB 0.926 42.983 42.059 -0.002 0.000 1.140 206 L HN 0.791 nan 8.230 nan 0.000 0.463 207 G N 3.751 112.553 108.800 0.003 0.000 2.829 207 G HA2 0.144 4.108 3.960 0.006 0.000 0.173 207 G HA3 0.144 4.108 3.960 0.006 0.000 0.173 207 G C -0.480 174.425 174.900 0.008 0.000 1.476 207 G CA -0.511 44.590 45.100 0.002 0.000 1.072 207 G HN 0.676 nan 8.290 nan 0.000 0.577 208 E N -1.016 119.191 120.200 0.011 0.000 2.392 208 E HA 0.283 4.637 4.350 0.006 0.000 0.264 208 E C -0.850 175.770 176.600 0.034 0.000 1.024 208 E CA -0.174 56.238 56.400 0.020 0.000 0.903 208 E CB 0.853 30.564 29.700 0.018 0.000 0.963 208 E HN -0.005 nan 8.360 nan 0.000 0.432 209 V N 6.174 126.115 119.914 0.045 0.000 2.313 209 V HA 0.177 4.300 4.120 0.006 0.000 0.278 209 V C -0.440 175.713 176.094 0.099 0.000 1.017 209 V CA -0.677 61.666 62.300 0.072 0.000 0.823 209 V CB 1.043 32.900 31.823 0.057 0.000 1.010 209 V HN 0.502 nan 8.190 nan 0.000 0.443 210 L N 5.738 127.022 121.223 0.103 0.000 2.257 210 L HA 0.815 5.159 4.340 0.006 0.000 0.290 210 L C 0.488 177.400 176.870 0.070 0.000 1.044 210 L CA 0.058 54.946 54.840 0.080 0.000 0.810 210 L CB 0.970 43.064 42.059 0.058 0.000 1.193 210 L HN 0.675 nan 8.230 nan 0.000 0.425 211 A N 6.010 128.854 122.820 0.040 0.000 2.327 211 A HA 0.739 5.062 4.320 0.006 0.000 0.283 211 A C -0.785 176.725 177.584 -0.123 0.000 1.127 211 A CA -0.324 51.629 52.037 -0.140 0.000 0.810 211 A CB 0.362 19.324 19.000 -0.064 0.000 1.066 211 A HN 0.927 nan 8.150 nan 0.000 0.492 212 L N -0.868 120.241 121.223 -0.189 0.000 2.765 212 L HA 0.676 5.020 4.340 0.006 0.000 0.263 212 L C -0.823 175.980 176.870 -0.112 0.000 1.068 212 L CA -0.739 54.039 54.840 -0.102 0.000 0.903 212 L CB 1.362 43.390 42.059 -0.051 0.000 1.512 212 L HN 0.620 nan 8.230 nan 0.000 0.404 213 Q N 0.904 120.664 119.800 -0.067 0.000 2.342 213 Q HA 0.668 5.011 4.340 0.006 0.000 0.267 213 Q C -1.249 174.726 176.000 -0.042 0.000 1.038 213 Q CA -0.876 54.892 55.803 -0.057 0.000 0.832 213 Q CB 2.684 31.396 28.738 -0.044 0.000 1.323 213 Q HN 0.572 nan 8.270 nan 0.000 0.448 214 L N 3.506 124.704 121.223 -0.042 0.000 2.456 214 L HA 0.042 4.386 4.340 0.006 0.000 0.272 214 L C -1.470 175.377 176.870 -0.038 0.000 1.189 214 L CA -1.285 53.533 54.840 -0.037 0.000 0.846 214 L CB 0.218 42.252 42.059 -0.041 0.000 1.111 214 L HN 0.448 nan 8.230 nan 0.000 0.475 215 P HA -0.195 nan 4.420 nan 0.000 0.216 215 P C 1.344 178.616 177.300 -0.045 0.000 1.157 215 P CA 1.669 64.746 63.100 -0.038 0.000 0.880 215 P CB 0.257 31.933 31.700 -0.041 0.000 0.791 216 L N -2.295 118.893 121.223 -0.058 0.000 2.500 216 L HA 0.104 4.448 4.340 0.006 0.000 0.219 216 L C 2.289 179.123 176.870 -0.060 0.000 1.057 216 L CA 0.992 55.794 54.840 -0.064 0.000 0.854 216 L CB -0.625 41.384 42.059 -0.084 0.000 1.078 216 L HN -0.015 nan 8.230 nan 0.000 0.480 217 S N -0.638 115.024 115.700 -0.062 0.000 2.470 217 S HA 0.163 4.636 4.470 0.006 0.000 0.222 217 S C 1.687 176.260 174.600 -0.045 0.000 1.024 217 S CA 0.575 58.740 58.200 -0.058 0.000 0.931 217 S CB 0.441 63.600 63.200 -0.068 0.000 0.791 217 S HN 0.446 nan 8.310 nan 0.000 0.513 218 G N 1.009 109.784 108.800 -0.042 0.000 2.162 218 G HA2 -0.279 3.684 3.960 0.006 0.000 0.260 218 G HA3 -0.279 3.684 3.960 0.006 0.000 0.260 218 G C -0.195 174.684 174.900 -0.036 0.000 0.976 218 G CA 0.285 45.364 45.100 -0.036 0.000 0.655 218 G HN 0.627 nan 8.290 nan 0.000 0.533 219 E N 0.760 120.937 120.200 -0.038 0.000 2.452 219 E HA 0.438 4.791 4.350 0.006 0.000 0.261 219 E C 1.021 177.596 176.600 -0.041 0.000 0.987 219 E CA 0.243 56.622 56.400 -0.034 0.000 0.926 219 E CB 0.575 30.255 29.700 -0.033 0.000 0.934 219 E HN 0.719 nan 8.360 nan 0.000 0.452 220 A N 4.751 127.548 122.820 -0.039 0.000 2.440 220 A HA 0.268 4.592 4.320 0.006 0.000 0.251 220 A C -0.098 177.435 177.584 -0.086 0.000 1.089 220 A CA -0.071 51.921 52.037 -0.076 0.000 0.779 220 A CB 0.449 19.422 19.000 -0.045 0.000 1.022 220 A HN 0.453 nan 8.150 nan 0.000 0.492 221 R N 0.629 121.015 120.500 -0.190 0.000 2.808 221 R HA 0.549 4.892 4.340 0.006 0.000 0.272 221 R C -1.598 174.487 176.300 -0.358 0.000 0.995 221 R CA -0.666 55.352 56.100 -0.136 0.000 0.917 221 R CB 1.721 31.988 30.300 -0.054 0.000 1.217 221 R HN 0.921 nan 8.270 nan 0.000 0.471 222 H N 0.397 119.483 119.070 0.027 0.000 2.679 222 H HA 0.474 5.034 4.556 0.006 0.000 0.360 222 H C -0.598 174.754 175.328 0.040 0.000 1.105 222 H CA -0.547 55.519 56.048 0.030 0.000 1.196 222 H CB 1.917 31.693 29.762 0.024 0.000 1.636 222 H HN 0.142 nan 8.280 nan 0.000 0.531 223 L N 3.274 124.585 121.223 0.146 0.000 2.265 223 L HA 0.430 4.773 4.340 0.006 0.000 0.289 223 L C -0.586 176.352 176.870 0.113 0.000 1.033 223 L CA -1.010 53.903 54.840 0.121 0.000 0.814 223 L CB 1.166 43.292 42.059 0.111 0.000 1.203 223 L HN 0.333 nan 8.230 nan 0.000 0.423 224 V N 4.738 124.710 119.914 0.097 0.000 2.333 224 V HA 0.238 4.362 4.120 0.006 0.000 0.274 224 V C 0.283 176.412 176.094 0.059 0.000 1.028 224 V CA -0.595 61.746 62.300 0.068 0.000 0.851 224 V CB 1.713 33.565 31.823 0.050 0.000 1.000 224 V HN 0.411 nan 8.190 nan 0.000 0.456 225 V N 7.156 127.097 119.914 0.045 0.000 2.406 225 V HA 0.378 4.501 4.120 0.006 0.000 0.272 225 V C 0.032 176.139 176.094 0.021 0.000 1.043 225 V CA -0.334 61.985 62.300 0.031 0.000 0.915 225 V CB 1.224 33.055 31.823 0.013 0.000 0.988 225 V HN 0.630 nan 8.190 nan 0.000 0.466 226 L N 5.069 126.305 121.223 0.022 0.000 2.287 226 L HA 0.563 4.907 4.340 0.006 0.000 0.287 226 L C 0.168 177.045 176.870 0.012 0.000 1.022 226 L CA -0.522 54.328 54.840 0.016 0.000 0.814 226 L CB 1.245 43.317 42.059 0.023 0.000 1.217 226 L HN 0.510 nan 8.230 nan 0.000 0.420 227 E N 2.470 122.673 120.200 0.005 0.000 2.249 227 E HA 0.206 4.560 4.350 0.006 0.000 0.280 227 E C -0.648 175.958 176.600 0.010 0.000 1.016 227 E CA -0.826 55.575 56.400 0.002 0.000 0.830 227 E CB 2.232 31.929 29.700 -0.004 0.000 1.081 227 E HN 0.188 nan 8.360 nan 0.000 0.395 228 K N 1.435 121.845 120.400 0.016 0.000 2.267 228 K HA 0.169 4.492 4.320 0.006 0.000 0.282 228 K C 0.336 176.946 176.600 0.017 0.000 1.078 228 K CA 0.144 56.445 56.287 0.024 0.000 0.903 228 K CB 0.440 32.965 32.500 0.041 0.000 1.111 228 K HN 0.260 nan 8.250 nan 0.000 0.475 229 T N 1.302 115.864 114.554 0.013 0.000 3.033 229 T HA 0.348 4.701 4.350 0.006 0.000 0.248 229 T C -0.051 174.656 174.700 0.013 0.000 1.040 229 T CA 0.459 62.565 62.100 0.010 0.000 1.133 229 T CB 0.362 69.234 68.868 0.006 0.000 0.895 229 T HN 0.594 nan 8.240 nan 0.000 0.465 230 A N 1.148 123.978 122.820 0.016 0.000 2.594 230 A HA 0.723 5.047 4.320 0.006 0.000 0.291 230 A C -3.065 174.533 177.584 0.024 0.000 1.105 230 A CA -1.832 50.216 52.037 0.018 0.000 0.694 230 A CB 0.658 19.668 19.000 0.016 0.000 1.291 230 A HN -0.040 nan 8.150 nan 0.000 0.410 231 P HA 0.224 nan 4.420 nan 0.000 0.267 231 P C -0.258 177.065 177.300 0.038 0.000 1.200 231 P CA 0.396 63.514 63.100 0.029 0.000 0.772 231 P CB 0.347 32.061 31.700 0.023 0.000 0.855 232 T N 4.913 119.494 114.554 0.045 0.000 2.814 232 T HA 0.228 4.581 4.350 0.006 0.000 0.297 232 T C -2.013 172.738 174.700 0.084 0.000 0.956 232 T CA -0.821 61.323 62.100 0.073 0.000 1.123 232 T CB -0.388 68.520 68.868 0.065 0.000 0.902 232 T HN 0.306 nan 8.240 nan 0.000 0.528 233 P HA 0.099 nan 4.420 nan 0.000 0.269 233 P C -1.604 175.699 177.300 0.005 0.000 1.217 233 P CA -1.342 61.797 63.100 0.065 0.000 0.783 233 P CB 0.077 31.831 31.700 0.090 0.000 0.898 234 P HA -0.118 nan 4.420 nan 0.000 0.228 234 P C 0.770 177.980 177.300 -0.150 0.000 1.151 234 P CA 1.091 64.147 63.100 -0.074 0.000 0.770 234 P CB -0.234 31.427 31.700 -0.064 0.000 0.786 235 A N -1.733 120.905 122.820 -0.303 0.000 2.167 235 A HA 0.009 4.333 4.320 0.006 0.000 0.214 235 A C 0.346 177.558 177.584 -0.620 0.000 1.151 235 A CA 0.582 52.306 52.037 -0.520 0.000 0.735 235 A CB -0.727 17.824 19.000 -0.748 0.000 0.802 235 A HN 0.122 nan 8.150 nan 0.000 0.467 236 Y N -0.397 119.884 120.300 -0.031 0.000 2.468 236 Y HA 0.502 5.049 4.550 -0.006 0.000 0.342 236 Y C -2.395 173.467 175.900 -0.064 0.000 1.021 236 Y CA -3.441 54.636 58.100 -0.039 0.000 1.079 236 Y CB 1.153 39.594 38.460 -0.032 0.000 1.226 236 Y HN -0.019 nan 8.280 nan 0.000 0.460 237 P HA 0.309 nan 4.420 nan 0.000 0.276 237 P C -0.528 176.823 177.300 0.086 0.000 1.244 237 P CA -0.529 62.645 63.100 0.124 0.000 0.801 237 P CB 1.390 33.104 31.700 0.024 0.000 1.006 238 R N 0.520 121.096 120.500 0.126 0.000 2.747 238 R HA 0.265 4.608 4.340 0.006 0.000 0.278 238 R C 0.975 177.299 176.300 0.040 0.000 1.153 238 R CA -0.475 55.663 56.100 0.064 0.000 1.206 238 R CB 0.199 30.556 30.300 0.094 0.000 1.161 238 R HN 0.444 nan 8.270 nan 0.000 0.589 239 R N 1.017 121.533 120.500 0.026 0.000 2.784 239 R HA 0.028 4.372 4.340 0.006 0.000 0.266 239 R C -2.134 174.181 176.300 0.026 0.000 1.044 239 R CA -1.102 55.009 56.100 0.018 0.000 1.151 239 R CB -0.162 30.146 30.300 0.014 0.000 1.037 239 R HN 0.337 nan 8.270 nan 0.000 0.478 240 P HA -0.105 nan 4.420 nan 0.000 0.256 240 P C 0.434 177.747 177.300 0.022 0.000 1.173 240 P CA 1.524 64.633 63.100 0.016 0.000 0.768 240 P CB 0.342 32.044 31.700 0.002 0.000 0.758 241 G N 1.902 110.717 108.800 0.026 0.000 2.217 241 G HA2 -0.309 3.655 3.960 0.006 0.000 0.246 241 G HA3 -0.309 3.655 3.960 0.006 0.000 0.246 241 G C 0.993 175.911 174.900 0.030 0.000 0.990 241 G CA 0.189 45.302 45.100 0.022 0.000 0.627 241 G HN 0.403 nan 8.290 nan 0.000 0.522 242 V N 1.675 121.620 119.914 0.052 0.000 2.453 242 V HA -0.041 4.082 4.120 0.006 0.000 0.247 242 V C 0.651 176.803 176.094 0.097 0.000 1.048 242 V CA 2.500 64.856 62.300 0.093 0.000 1.049 242 V CB -0.795 31.092 31.823 0.105 0.000 0.672 242 V HN 0.371 nan 8.190 nan 0.000 0.457 243 P HA -0.176 nan 4.420 nan 0.000 0.216 243 P C 1.648 178.974 177.300 0.043 0.000 1.153 243 P CA 1.421 64.563 63.100 0.069 0.000 0.848 243 P CB 0.083 31.816 31.700 0.055 0.000 0.787 244 E N -0.284 119.931 120.200 0.024 0.000 2.077 244 E HA -0.248 4.106 4.350 0.006 0.000 0.193 244 E C 2.181 178.761 176.600 -0.033 0.000 0.989 244 E CA 0.987 57.387 56.400 -0.000 0.000 0.800 244 E CB -0.070 29.629 29.700 -0.002 0.000 0.746 244 E HN -0.105 nan 8.360 nan 0.000 0.452 245 R N -0.300 120.162 120.500 -0.063 0.000 2.161 245 R HA -0.009 4.335 4.340 0.006 0.000 0.213 245 R C 0.315 176.404 176.300 -0.353 0.000 1.055 245 R CA 1.145 57.123 56.100 -0.204 0.000 0.996 245 R CB 0.210 30.367 30.300 -0.238 0.000 0.901 245 R HN 0.153 nan 8.270 nan 0.000 0.456 246 H N 0.396 119.476 119.070 0.017 0.000 2.439 246 H HA 0.362 4.922 4.556 0.008 0.000 0.230 246 H C -2.328 173.012 175.328 0.019 0.000 1.420 246 H CA -2.455 53.604 56.048 0.018 0.000 1.305 246 H CB 0.774 30.550 29.762 0.023 0.000 1.667 246 H HN 0.141 nan 8.280 nan 0.000 0.515 247 P HA -0.065 nan 4.420 nan 0.000 0.266 247 P C 1.063 178.394 177.300 0.053 0.000 1.193 247 P CA -0.198 62.934 63.100 0.053 0.000 0.770 247 P CB 1.148 32.862 31.700 0.024 0.000 0.836 248 L N 1.535 122.771 121.223 0.022 0.000 2.275 248 L HA -0.069 4.275 4.340 0.006 0.000 0.215 248 L C 1.266 178.135 176.870 -0.003 0.000 1.119 248 L CA 1.303 56.143 54.840 -0.000 0.000 0.790 248 L CB -1.296 40.721 42.059 -0.069 0.000 0.919 248 L HN 0.531 nan 8.230 nan 0.000 0.443 249 c N 0.000 118.599 118.600 -0.002 0.000 2.653 249 c HA 0.000 4.573 4.570 0.006 0.000 0.325 249 c CA 0.000 56.328 56.329 -0.001 0.000 1.963 249 c CB 0.000 42.502 42.510 -0.013 0.000 2.134 249 c HN 0.000 nan 8.230 nan 0.000 0.568