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 2d69_1_A DATA FIRST_RESID 1 DATA SEQUENCE MMVLRMKVEW YLDFVDLNYE PGRDELIVEY YFEPNGVSPE EAAGRIASES DATA SEQUENCE SIGTWTTLWK LPEMAKRSMA KVFYLEKHGE GYIAKIAYPL TLFEEGSLVQ DATA SEQUENCE LFSAVAGNVF GMKALKNLRL LDFHPPYEYL RHFKGPQFGV QGIREFMGVK DATA SEQUENCE DRPLTATVPK PKMGWSVEEY AEIAYELWSG GIDLLKDDEN FTSFPFNRFE DATA SEQUENCE ERVRKLYRVR DRVEAETGET KEYLINITGP VNIMEKRAEM VANEGGQYVM DATA SEQUENCE IDIVVAGWSA LQYMREVTED LGLAIHAHRA MHAAFTRNPR HGITMLALAK DATA SEQUENCE AARMIGVDQI HTGTAVGKMA GNYEEIKRIN DFLLSKWEHI RPVFPVASGG DATA SEQUENCE LHPGLMPELI RLFGKDLVIQ AGGGVMGHPD GPRAGAKALR DAIDAAIEGV DATA SEQUENCE DLDEKAKSSP ELKKSLREVG LSKA 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 0.000 176.295 176.300 -0.008 0.000 1.140 1 M CA 0.000 55.296 55.300 -0.006 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.006 0.000 1.302 2 M N 1.404 120.999 119.600 -0.008 0.000 2.217 2 M HA 0.431 4.919 4.480 0.014 0.000 0.354 2 M C -0.696 175.598 176.300 -0.010 0.000 1.225 2 M CA -0.073 55.221 55.300 -0.011 0.000 1.137 2 M CB 1.377 33.969 32.600 -0.013 0.000 1.576 2 M HN 0.266 nan 8.290 nan 0.000 0.461 3 V N 6.941 126.847 119.914 -0.013 0.000 2.384 3 V HA 0.542 4.671 4.120 0.014 0.000 0.287 3 V C -0.848 175.237 176.094 -0.014 0.000 1.020 3 V CA -0.554 61.740 62.300 -0.011 0.000 0.850 3 V CB 1.389 33.206 31.823 -0.010 0.000 0.987 3 V HN 0.801 nan 8.190 nan 0.000 0.436 4 L N 6.465 127.682 121.223 -0.010 0.000 2.332 4 L HA 0.710 5.058 4.340 0.014 0.000 0.269 4 L C -0.016 176.851 176.870 -0.004 0.000 1.016 4 L CA -0.939 53.894 54.840 -0.012 0.000 0.809 4 L CB 1.826 43.881 42.059 -0.006 0.000 1.280 4 L HN 0.509 nan 8.230 nan 0.000 0.447 5 R N 1.649 122.147 120.500 -0.004 0.000 2.388 5 R HA 0.405 4.753 4.340 0.014 0.000 0.314 5 R C -0.982 175.338 176.300 0.034 0.000 0.959 5 R CA -0.725 55.382 56.100 0.012 0.000 0.851 5 R CB 1.755 32.058 30.300 0.005 0.000 1.168 5 R HN 0.409 nan 8.270 nan 0.000 0.472 6 M N 3.363 122.991 119.600 0.047 0.000 2.194 6 M HA 0.154 4.643 4.480 0.014 0.000 0.347 6 M C -0.790 175.582 176.300 0.120 0.000 1.439 6 M CA 0.010 55.358 55.300 0.080 0.000 1.131 6 M CB 0.313 32.950 32.600 0.061 0.000 1.733 6 M HN 0.155 nan 8.290 nan 0.000 0.467 7 K N 3.310 123.827 120.400 0.196 0.000 2.234 7 K HA 0.585 4.914 4.320 0.014 0.000 0.282 7 K C -1.172 175.668 176.600 0.399 0.000 1.039 7 K CA -0.334 56.149 56.287 0.326 0.000 0.928 7 K CB 1.037 33.786 32.500 0.416 0.000 1.039 7 K HN 0.482 nan 8.250 nan 0.000 0.470 8 V N 2.100 122.145 119.914 0.219 0.000 2.656 8 V HA 0.449 4.578 4.120 0.014 0.000 0.307 8 V C -0.854 175.145 176.094 -0.158 0.000 1.051 8 V CA -0.799 61.518 62.300 0.028 0.000 0.893 8 V CB 1.808 33.628 31.823 -0.004 0.000 0.999 8 V HN 0.715 nan 8.190 nan 0.000 0.426 9 E N 3.515 123.390 120.200 -0.543 0.000 2.292 9 E HA 0.670 5.028 4.350 0.014 0.000 0.272 9 E C -1.465 174.965 176.600 -0.284 0.000 0.881 9 E CA -0.537 55.480 56.400 -0.638 0.000 0.754 9 E CB 1.749 30.447 29.700 -1.670 0.000 1.201 9 E HN 0.642 nan 8.360 nan 0.000 0.425 10 W N 3.924 124.987 121.300 -0.396 0.000 3.029 10 W HA 0.463 5.130 4.660 0.012 0.000 0.339 10 W C -0.264 176.167 176.519 -0.146 0.000 1.198 10 W CA -0.914 56.204 57.345 -0.377 0.000 1.148 10 W CB 0.434 29.729 29.460 -0.275 0.000 1.451 10 W HN 0.545 nan 8.180 nan 0.000 0.564 11 Y N 1.033 121.368 120.300 0.058 0.000 2.165 11 Y HA -0.210 4.350 4.550 0.016 0.000 0.286 11 Y C 2.181 178.038 175.900 -0.073 0.000 1.155 11 Y CA 1.438 59.514 58.100 -0.040 0.000 1.164 11 Y CB -0.197 38.217 38.460 -0.078 0.000 0.978 11 Y HN 0.302 nan 8.280 nan 0.000 0.513 12 L N -0.301 120.943 121.223 0.035 0.000 2.376 12 L HA -0.159 4.190 4.340 0.014 0.000 0.219 12 L C 1.615 178.307 176.870 -0.296 0.000 1.133 12 L CA 0.834 55.669 54.840 -0.007 0.000 0.816 12 L CB -0.345 41.853 42.059 0.231 0.000 0.933 12 L HN 0.190 nan 8.230 nan 0.000 0.449 13 D N 0.176 120.018 120.400 -0.929 0.000 2.310 13 D HA -0.151 4.497 4.640 0.014 0.000 0.212 13 D C 1.720 177.600 176.300 -0.700 0.000 0.965 13 D CA 0.997 54.346 54.000 -1.085 0.000 0.879 13 D CB 0.052 39.684 40.800 -1.947 0.000 0.921 13 D HN 0.248 nan 8.370 nan 0.000 0.510 14 F N -0.333 119.350 119.950 -0.445 0.000 2.811 14 F HA 0.137 4.673 4.527 0.014 0.000 0.301 14 F C 0.508 176.177 175.800 -0.218 0.000 1.151 14 F CA -0.042 57.777 58.000 -0.301 0.000 1.412 14 F CB 0.424 39.275 39.000 -0.249 0.000 1.113 14 F HN -0.241 nan 8.300 nan 0.000 0.579 15 V N 0.652 120.535 119.914 -0.052 0.000 2.370 15 V HA 0.308 4.436 4.120 0.014 0.000 0.283 15 V C -0.897 175.183 176.094 -0.023 0.000 1.023 15 V CA -0.574 61.713 62.300 -0.021 0.000 0.857 15 V CB 1.544 33.362 31.823 -0.007 0.000 0.985 15 V HN -0.042 nan 8.190 nan 0.000 0.443 16 D N 4.164 124.580 120.400 0.026 0.000 2.323 16 D HA 0.284 4.932 4.640 0.014 0.000 0.242 16 D C 0.482 176.881 176.300 0.164 0.000 1.347 16 D CA -0.407 53.635 54.000 0.070 0.000 0.988 16 D CB 1.408 42.236 40.800 0.047 0.000 1.314 16 D HN 0.353 nan 8.370 nan 0.000 0.564 17 L N 2.426 123.726 121.223 0.128 0.000 2.551 17 L HA 0.079 4.427 4.340 0.014 0.000 0.228 17 L C 1.139 178.112 176.870 0.171 0.000 1.153 17 L CA 0.586 55.514 54.840 0.147 0.000 0.851 17 L CB -0.218 41.885 42.059 0.072 0.000 0.959 17 L HN 0.273 nan 8.230 nan 0.000 0.451 18 N N -1.567 117.229 118.700 0.160 0.000 2.299 18 N HA -0.039 4.710 4.740 0.014 0.000 0.187 18 N C 0.274 175.884 175.510 0.167 0.000 1.099 18 N CA -0.271 52.863 53.050 0.141 0.000 0.867 18 N CB 0.242 38.786 38.487 0.097 0.000 0.974 18 N HN 0.195 nan 8.380 nan 0.000 0.477 19 Y N 2.386 122.745 120.300 0.099 0.000 2.610 19 Y HA -0.020 4.538 4.550 0.014 0.000 0.332 19 Y C -0.149 175.767 175.900 0.027 0.000 1.201 19 Y CA 0.183 58.320 58.100 0.062 0.000 1.465 19 Y CB 0.435 38.938 38.460 0.073 0.000 1.283 19 Y HN 0.015 nan 8.280 nan 0.000 0.563 20 E N 8.308 128.070 120.200 -0.729 0.000 2.141 20 E HA 0.266 4.625 4.350 0.014 0.000 0.259 20 E C -2.444 173.591 176.600 -0.943 0.000 0.883 20 E CA -2.318 53.715 56.400 -0.611 0.000 0.744 20 E CB 0.844 30.349 29.700 -0.325 0.000 1.150 20 E HN 0.461 nan 8.360 nan 0.000 0.420 21 P HA 0.052 nan 4.420 nan 0.000 0.268 21 P C 0.229 177.354 177.300 -0.292 0.000 1.205 21 P CA -0.264 62.516 63.100 -0.532 0.000 0.771 21 P CB 0.738 32.160 31.700 -0.464 0.000 0.858 22 G N 2.082 110.800 108.800 -0.138 0.000 2.594 22 G HA2 0.090 4.058 3.960 0.014 0.000 0.243 22 G HA3 0.090 4.058 3.960 0.014 0.000 0.243 22 G C 1.039 175.941 174.900 0.004 0.000 1.229 22 G CA -0.652 44.419 45.100 -0.048 0.000 0.843 22 G HN 0.607 nan 8.290 nan 0.000 0.578 23 R N -0.398 120.115 120.500 0.022 0.000 2.241 23 R HA -0.055 4.293 4.340 0.014 0.000 0.224 23 R C 0.661 177.028 176.300 0.112 0.000 1.101 23 R CA 1.584 57.720 56.100 0.059 0.000 0.995 23 R CB -0.041 30.288 30.300 0.048 0.000 0.870 23 R HN 0.482 nan 8.270 nan 0.000 0.463 24 D N 0.488 120.959 120.400 0.117 0.000 2.358 24 D HA 0.038 4.687 4.640 0.014 0.000 0.224 24 D C -0.508 175.908 176.300 0.193 0.000 1.123 24 D CA -0.205 53.892 54.000 0.161 0.000 0.833 24 D CB 0.039 40.926 40.800 0.144 0.000 0.946 24 D HN 0.354 nan 8.370 nan 0.000 0.505 25 E N 0.207 120.517 120.200 0.183 0.000 2.214 25 E HA 0.449 4.807 4.350 0.014 0.000 0.274 25 E C -0.735 176.021 176.600 0.260 0.000 0.977 25 E CA -1.049 55.489 56.400 0.230 0.000 0.827 25 E CB 2.594 32.418 29.700 0.207 0.000 1.130 25 E HN 0.098 nan 8.360 nan 0.000 0.394 26 L N 3.322 124.744 121.223 0.332 0.000 2.312 26 L HA 0.452 4.801 4.340 0.014 0.000 0.281 26 L C -1.159 175.946 176.870 0.392 0.000 1.070 26 L CA -0.290 54.724 54.840 0.290 0.000 0.805 26 L CB 0.500 42.657 42.059 0.163 0.000 1.174 26 L HN 0.486 nan 8.230 nan 0.000 0.434 27 I N 5.155 125.907 120.570 0.303 0.000 2.404 27 I HA 0.429 4.608 4.170 0.014 0.000 0.293 27 I C -0.807 175.382 176.117 0.120 0.000 0.992 27 I CA -0.706 60.794 61.300 0.334 0.000 1.149 27 I CB 1.946 40.165 38.000 0.365 0.000 1.315 27 I HN 0.248 nan 8.210 nan 0.000 0.446 28 V N 5.468 125.485 119.914 0.171 0.000 2.604 28 V HA 0.375 4.503 4.120 0.014 0.000 0.305 28 V C -0.383 175.590 176.094 -0.201 0.000 1.043 28 V CA -0.774 61.447 62.300 -0.132 0.000 0.888 28 V CB 1.944 33.639 31.823 -0.213 0.000 0.995 28 V HN 0.669 nan 8.190 nan 0.000 0.429 29 E N 3.670 123.648 120.200 -0.370 0.000 2.151 29 E HA 0.560 4.919 4.350 0.014 0.000 0.275 29 E C -1.788 174.613 176.600 -0.331 0.000 0.936 29 E CA -0.499 55.751 56.400 -0.250 0.000 0.777 29 E CB 1.854 31.433 29.700 -0.201 0.000 1.108 29 E HN 0.611 nan 8.360 nan 0.000 0.401 30 Y N 1.075 121.400 120.300 0.042 0.000 2.446 30 Y HA 0.261 4.819 4.550 0.014 0.000 0.345 30 Y C -0.615 175.406 175.900 0.201 0.000 0.984 30 Y CA -1.128 57.035 58.100 0.104 0.000 1.058 30 Y CB 1.351 39.860 38.460 0.083 0.000 1.220 30 Y HN 0.537 nan 8.280 nan 0.000 0.455 31 Y N 4.979 125.434 120.300 0.258 0.000 2.334 31 Y HA 0.637 5.194 4.550 0.012 0.000 0.328 31 Y C -1.134 174.966 175.900 0.334 0.000 1.130 31 Y CA -1.271 56.945 58.100 0.194 0.000 1.163 31 Y CB 0.670 39.185 38.460 0.091 0.000 1.207 31 Y HN 0.492 nan 8.280 nan 0.000 0.471 32 F N 1.357 120.906 119.950 -0.669 0.000 2.711 32 F HA 0.676 5.210 4.527 0.011 0.000 0.313 32 F C -2.026 173.491 175.800 -0.472 0.000 1.141 32 F CA -1.318 56.421 58.000 -0.435 0.000 0.941 32 F CB 1.490 40.392 39.000 -0.163 0.000 1.349 32 F HN 0.418 nan 8.300 nan 0.000 0.464 33 E N 2.588 122.780 120.200 -0.013 0.000 2.241 33 E HA 0.377 4.736 4.350 0.014 0.000 0.263 33 E C -2.862 173.880 176.600 0.237 0.000 0.882 33 E CA -2.242 54.190 56.400 0.053 0.000 0.769 33 E CB 2.399 32.138 29.700 0.064 0.000 1.185 33 E HN 0.340 nan 8.360 nan 0.000 0.415 34 P HA 0.005 nan 4.420 nan 0.000 0.274 34 P C -0.875 176.477 177.300 0.087 0.000 1.231 34 P CA -0.325 62.872 63.100 0.161 0.000 0.790 34 P CB 0.755 32.523 31.700 0.113 0.000 0.951 35 N N 0.944 119.667 118.700 0.039 0.000 2.623 35 N HA 0.306 5.054 4.740 0.014 0.000 0.256 35 N C 0.618 176.133 175.510 0.007 0.000 1.045 35 N CA -0.128 52.938 53.050 0.027 0.000 0.863 35 N CB 0.148 38.648 38.487 0.021 0.000 1.182 35 N HN 0.689 nan 8.380 nan 0.000 0.523 36 G N 1.504 110.312 108.800 0.014 0.000 2.179 36 G HA2 -0.260 3.708 3.960 0.014 0.000 0.260 36 G HA3 -0.260 3.708 3.960 0.014 0.000 0.260 36 G C -0.012 174.887 174.900 -0.002 0.000 0.977 36 G CA 0.724 45.828 45.100 0.006 0.000 0.641 36 G HN 0.916 nan 8.290 nan 0.000 0.533 37 V N -1.786 118.121 119.914 -0.012 0.000 3.040 37 V HA 0.939 5.067 4.120 0.014 0.000 0.312 37 V C 0.607 176.684 176.094 -0.027 0.000 1.115 37 V CA -0.028 62.257 62.300 -0.025 0.000 0.998 37 V CB 1.540 33.327 31.823 -0.061 0.000 1.042 37 V HN 1.565 nan 8.190 nan 0.000 0.433 38 S N 1.729 117.410 115.700 -0.032 0.000 2.576 38 S HA 0.330 4.808 4.470 0.014 0.000 0.272 38 S C -1.539 173.003 174.600 -0.096 0.000 1.352 38 S CA -0.021 58.149 58.200 -0.049 0.000 1.021 38 S CB 0.583 63.764 63.200 -0.032 0.000 0.887 38 S HN 0.771 nan 8.310 nan 0.000 0.542 39 P HA -0.059 nan 4.420 nan 0.000 0.216 39 P C 1.120 178.352 177.300 -0.115 0.000 1.150 39 P CA 1.213 64.139 63.100 -0.290 0.000 0.837 39 P CB -0.055 31.081 31.700 -0.940 0.000 0.786 40 E N -0.064 120.071 120.200 -0.108 0.000 2.070 40 E HA -0.222 4.136 4.350 0.014 0.000 0.197 40 E C 2.115 178.662 176.600 -0.088 0.000 1.004 40 E CA 1.344 57.705 56.400 -0.065 0.000 0.805 40 E CB -0.742 28.943 29.700 -0.026 0.000 0.744 40 E HN 0.400 nan 8.360 nan 0.000 0.451 41 E N -0.276 119.874 120.200 -0.082 0.000 2.047 41 E HA -0.166 4.192 4.350 0.014 0.000 0.191 41 E C 2.059 178.507 176.600 -0.253 0.000 0.987 41 E CA 0.811 57.158 56.400 -0.089 0.000 0.799 41 E CB -0.106 29.574 29.700 -0.034 0.000 0.752 41 E HN 0.253 nan 8.360 nan 0.000 0.449 42 A N 1.476 124.120 122.820 -0.293 0.000 1.873 42 A HA -0.231 4.097 4.320 0.014 0.000 0.218 42 A C 2.406 179.555 177.584 -0.725 0.000 1.193 42 A CA 2.271 54.011 52.037 -0.496 0.000 0.629 42 A CB -0.931 17.815 19.000 -0.424 0.000 0.826 42 A HN 0.394 nan 8.150 nan 0.000 0.447 43 A N -0.689 121.716 122.820 -0.690 0.000 1.908 43 A HA 0.097 4.425 4.320 0.014 0.000 0.218 43 A C 2.473 179.820 177.584 -0.395 0.000 1.181 43 A CA 2.086 53.761 52.037 -0.603 0.000 0.627 43 A CB -1.514 17.336 19.000 -0.250 0.000 0.818 43 A HN 0.844 nan 8.150 nan 0.000 0.445 44 G N -0.531 108.107 108.800 -0.269 0.000 2.446 44 G HA2 -0.275 3.694 3.960 0.014 0.000 0.217 44 G HA3 -0.275 3.694 3.960 0.014 0.000 0.217 44 G C 1.758 176.461 174.900 -0.328 0.000 1.168 44 G CA 1.021 46.016 45.100 -0.176 0.000 0.771 44 G HN 0.579 nan 8.290 nan 0.000 0.551 45 R N -0.140 120.072 120.500 -0.481 0.000 2.091 45 R HA -0.021 4.327 4.340 0.014 0.000 0.238 45 R C 2.613 178.601 176.300 -0.520 0.000 1.136 45 R CA 1.292 57.003 56.100 -0.648 0.000 0.959 45 R CB -0.413 29.403 30.300 -0.807 0.000 0.856 45 R HN 0.426 nan 8.270 nan 0.000 0.437 46 I N 0.331 120.569 120.570 -0.553 0.000 2.179 46 I HA -0.267 3.911 4.170 0.014 0.000 0.242 46 I C 2.603 178.467 176.117 -0.422 0.000 1.088 46 I CA 1.376 62.335 61.300 -0.569 0.000 1.357 46 I CB -0.409 37.129 38.000 -0.771 0.000 1.051 46 I HN 0.192 nan 8.210 nan 0.000 0.409 47 A N -0.341 122.249 122.820 -0.384 0.000 1.898 47 A HA -0.211 4.117 4.320 0.014 0.000 0.216 47 A C 2.482 179.794 177.584 -0.455 0.000 1.181 47 A CA 2.076 53.934 52.037 -0.298 0.000 0.620 47 A CB -0.774 18.113 19.000 -0.188 0.000 0.819 47 A HN 0.390 nan 8.150 nan 0.000 0.442 48 S N -0.549 114.633 115.700 -0.862 0.000 2.348 48 S HA -0.217 4.261 4.470 0.014 0.000 0.221 48 S C 2.062 176.420 174.600 -0.403 0.000 1.033 48 S CA 1.930 59.457 58.200 -1.121 0.000 1.010 48 S CB -0.307 62.343 63.200 -0.916 0.000 0.891 48 S HN 0.604 nan 8.310 nan 0.000 0.442 49 E N 0.930 120.960 120.200 -0.283 0.000 2.208 49 E HA -0.016 4.342 4.350 0.014 0.000 0.193 49 E C 1.848 178.396 176.600 -0.086 0.000 0.988 49 E CA 1.299 57.609 56.400 -0.149 0.000 0.828 49 E CB -0.219 29.379 29.700 -0.170 0.000 0.763 49 E HN 0.628 nan 8.360 nan 0.000 0.478 50 S N -1.252 114.406 115.700 -0.070 0.000 2.593 50 S HA 0.095 4.573 4.470 0.014 0.000 0.217 50 S C 1.248 175.958 174.600 0.183 0.000 0.966 50 S CA 0.305 58.551 58.200 0.077 0.000 0.914 50 S CB 0.041 63.351 63.200 0.184 0.000 0.776 50 S HN 0.272 nan 8.310 nan 0.000 0.523 51 S N 2.273 118.029 115.700 0.094 0.000 3.697 51 S HA 0.372 4.850 4.470 0.014 0.000 0.184 51 S C 1.305 175.973 174.600 0.113 0.000 1.045 51 S CA -0.029 58.246 58.200 0.126 0.000 1.330 51 S CB -0.801 62.490 63.200 0.152 0.000 1.393 51 S HN 0.473 nan 8.310 nan 0.000 0.855 52 I N -0.524 120.162 120.570 0.193 0.000 3.783 52 I HA 0.612 4.790 4.170 0.014 0.000 0.310 52 I C 1.117 177.424 176.117 0.316 0.000 1.274 52 I CA 0.193 61.644 61.300 0.251 0.000 1.294 52 I CB -0.346 37.854 38.000 0.333 0.000 1.051 52 I HN 0.921 nan 8.210 nan 0.000 0.435 53 G N 1.831 110.746 108.800 0.192 0.000 2.760 53 G HA2 -0.125 3.844 3.960 0.014 0.000 0.246 53 G HA3 -0.125 3.844 3.960 0.014 0.000 0.246 53 G C -0.172 174.832 174.900 0.173 0.000 1.359 53 G CA -0.216 44.972 45.100 0.147 0.000 0.861 53 G HN 0.702 nan 8.290 nan 0.000 0.541 54 T N -1.712 112.860 114.554 0.031 0.000 2.926 54 T HA 0.898 5.256 4.350 0.014 0.000 0.289 54 T C -0.261 174.361 174.700 -0.130 0.000 1.054 54 T CA 0.200 62.079 62.100 -0.368 0.000 1.015 54 T CB 2.315 70.897 68.868 -0.476 0.000 1.167 54 T HN 2.234 nan 8.240 nan 0.000 0.526 55 W N -1.695 119.615 121.300 0.017 0.000 3.079 55 W HA 0.489 5.158 4.660 0.015 0.000 0.329 55 W C -2.138 174.404 176.519 0.039 0.000 1.181 55 W CA -1.031 56.331 57.345 0.029 0.000 1.160 55 W CB 0.572 30.059 29.460 0.045 0.000 1.423 55 W HN 0.735 nan 8.180 nan 0.000 0.566 56 T N 1.829 116.613 114.554 0.383 0.000 2.949 56 T HA 0.542 4.901 4.350 0.014 0.000 0.300 56 T C -1.010 173.856 174.700 0.276 0.000 0.988 56 T CA -0.270 61.997 62.100 0.278 0.000 0.993 56 T CB 2.042 70.989 68.868 0.133 0.000 0.984 56 T HN 0.632 nan 8.240 nan 0.000 0.442 57 T N 2.613 117.337 114.554 0.285 0.000 3.047 57 T HA 0.397 4.755 4.350 0.014 0.000 0.340 57 T C 0.606 175.409 174.700 0.171 0.000 1.421 57 T CA -0.639 61.580 62.100 0.198 0.000 1.090 57 T CB 1.068 70.035 68.868 0.165 0.000 1.292 57 T HN 0.438 nan 8.240 nan 0.000 0.480 58 L N 2.189 123.503 121.223 0.152 0.000 2.201 58 L HA 0.170 4.518 4.340 0.014 0.000 0.212 58 L C 1.394 178.332 176.870 0.113 0.000 1.105 58 L CA 0.380 55.292 54.840 0.119 0.000 0.775 58 L CB 0.006 42.134 42.059 0.116 0.000 0.913 58 L HN 0.571 nan 8.230 nan 0.000 0.440 59 W N 2.664 123.951 121.300 -0.023 0.000 2.193 59 W HA -0.036 4.633 4.660 0.014 0.000 0.338 59 W C 0.697 177.174 176.519 -0.070 0.000 1.310 59 W CA -0.232 57.083 57.345 -0.050 0.000 1.243 59 W CB 0.460 29.878 29.460 -0.070 0.000 1.165 59 W HN -0.056 nan 8.180 nan 0.000 0.566 60 K N 5.457 125.452 120.400 -0.675 0.000 2.472 60 K HA 0.015 4.343 4.320 0.014 0.000 0.280 60 K C 0.034 176.519 176.600 -0.192 0.000 1.028 60 K CA -0.185 55.855 56.287 -0.412 0.000 1.045 60 K CB 0.256 32.464 32.500 -0.488 0.000 0.902 60 K HN 0.438 nan 8.250 nan 0.000 0.478 61 L N 7.016 128.156 121.223 -0.139 0.000 2.490 61 L HA 0.132 4.480 4.340 0.014 0.000 0.274 61 L C -1.615 175.203 176.870 -0.087 0.000 1.201 61 L CA -1.821 52.935 54.840 -0.141 0.000 0.869 61 L CB 0.127 42.114 42.059 -0.120 0.000 1.123 61 L HN 0.664 nan 8.230 nan 0.000 0.484 62 P HA 0.064 nan 4.420 nan 0.000 0.271 62 P C 0.203 177.484 177.300 -0.031 0.000 1.216 62 P CA -0.221 62.858 63.100 -0.034 0.000 0.771 62 P CB 0.808 32.492 31.700 -0.028 0.000 0.864 63 E N 1.454 121.641 120.200 -0.021 0.000 2.118 63 E HA -0.147 4.211 4.350 0.014 0.000 0.195 63 E C 1.379 177.974 176.600 -0.007 0.000 0.992 63 E CA 1.261 57.652 56.400 -0.015 0.000 0.804 63 E CB -0.095 29.598 29.700 -0.012 0.000 0.741 63 E HN 0.417 nan 8.360 nan 0.000 0.458 64 M N -0.386 119.211 119.600 -0.005 0.000 2.618 64 M HA 0.063 4.552 4.480 0.014 0.000 0.240 64 M C 2.033 178.336 176.300 0.004 0.000 1.123 64 M CA 0.268 55.568 55.300 0.001 0.000 1.060 64 M CB -0.546 32.055 32.600 0.002 0.000 1.535 64 M HN 0.035 nan 8.290 nan 0.000 0.507 65 A N 2.122 124.944 122.820 0.003 0.000 1.877 65 A HA -0.214 4.114 4.320 0.014 0.000 0.216 65 A C 2.262 179.872 177.584 0.044 0.000 1.186 65 A CA 2.064 54.117 52.037 0.026 0.000 0.620 65 A CB -0.524 18.479 19.000 0.006 0.000 0.822 65 A HN 0.621 nan 8.150 nan 0.000 0.443 66 K N -0.536 119.881 120.400 0.029 0.000 2.097 66 K HA -0.106 4.222 4.320 0.014 0.000 0.205 66 K C 1.626 178.213 176.600 -0.022 0.000 1.050 66 K CA 1.402 57.690 56.287 0.002 0.000 0.938 66 K CB -0.263 32.237 32.500 0.000 0.000 0.718 66 K HN 0.356 nan 8.250 nan 0.000 0.442 67 R N 0.886 121.381 120.500 -0.007 0.000 2.328 67 R HA 0.118 4.466 4.340 0.014 0.000 0.200 67 R C 0.665 176.961 176.300 -0.007 0.000 0.983 67 R CA 0.357 56.453 56.100 -0.006 0.000 1.062 67 R CB 0.250 30.554 30.300 0.007 0.000 0.956 67 R HN 0.147 nan 8.270 nan 0.000 0.479 68 S N 0.003 115.700 115.700 -0.005 0.000 2.578 68 S HA 0.247 4.726 4.470 0.014 0.000 0.231 68 S C 0.272 174.878 174.600 0.010 0.000 0.994 68 S CA -0.255 57.941 58.200 -0.006 0.000 0.956 68 S CB 0.398 63.599 63.200 0.001 0.000 0.870 68 S HN 0.171 nan 8.310 nan 0.000 0.494 69 M N 2.352 121.944 119.600 -0.013 0.000 2.200 69 M HA 0.378 4.866 4.480 0.014 0.000 0.355 69 M C 0.347 176.616 176.300 -0.051 0.000 1.283 69 M CA -0.235 55.062 55.300 -0.005 0.000 1.124 69 M CB 0.763 33.241 32.600 -0.203 0.000 1.625 69 M HN 0.197 nan 8.290 nan 0.000 0.463 70 A N 4.325 127.148 122.820 0.004 0.000 2.322 70 A HA 0.547 4.876 4.320 0.014 0.000 0.269 70 A C -0.283 177.218 177.584 -0.140 0.000 1.094 70 A CA -0.449 51.442 52.037 -0.244 0.000 0.807 70 A CB 0.611 19.262 19.000 -0.581 0.000 1.047 70 A HN 0.702 nan 8.150 nan 0.000 0.487 71 K N 1.272 121.542 120.400 -0.216 0.000 2.471 71 K HA 0.394 4.722 4.320 0.014 0.000 0.252 71 K C -1.374 175.244 176.600 0.030 0.000 0.938 71 K CA -0.574 55.620 56.287 -0.155 0.000 0.796 71 K CB 2.006 34.237 32.500 -0.448 0.000 1.161 71 K HN 0.423 nan 8.250 nan 0.000 0.425 72 V N 5.589 125.527 119.914 0.041 0.000 2.439 72 V HA 0.076 4.205 4.120 0.014 0.000 0.271 72 V C 0.864 177.071 176.094 0.187 0.000 1.040 72 V CA 0.128 62.473 62.300 0.076 0.000 1.002 72 V CB -0.493 31.338 31.823 0.014 0.000 1.000 72 V HN 0.749 nan 8.190 nan 0.000 0.477 73 F N 3.835 123.891 119.950 0.177 0.000 2.724 73 F HA 0.475 5.012 4.527 0.016 0.000 0.306 73 F C 0.087 176.042 175.800 0.258 0.000 1.100 73 F CA -0.635 57.505 58.000 0.232 0.000 1.255 73 F CB 0.051 39.242 39.000 0.319 0.000 1.072 73 F HN 0.351 nan 8.300 nan 0.000 0.589 74 Y N 1.723 121.772 120.300 -0.418 0.000 2.421 74 Y HA 0.661 5.219 4.550 0.014 0.000 0.339 74 Y C -2.093 173.738 175.900 -0.115 0.000 0.996 74 Y CA -1.771 56.180 58.100 -0.249 0.000 1.046 74 Y CB 1.894 40.098 38.460 -0.427 0.000 1.226 74 Y HN 0.043 nan 8.280 nan 0.000 0.445 75 L N 6.379 127.430 121.223 -0.286 0.000 2.596 75 L HA 0.566 4.915 4.340 0.014 0.000 0.265 75 L C -1.997 174.756 176.870 -0.194 0.000 0.962 75 L CA -0.144 54.647 54.840 -0.080 0.000 0.891 75 L CB 1.560 43.630 42.059 0.018 0.000 1.248 75 L HN 0.701 nan 8.230 nan 0.000 0.410 76 E N 2.890 123.051 120.200 -0.065 0.000 2.383 76 E HA 0.333 4.692 4.350 0.014 0.000 0.275 76 E C -1.392 175.289 176.600 0.134 0.000 0.918 76 E CA -1.034 55.356 56.400 -0.016 0.000 0.764 76 E CB 2.500 32.111 29.700 -0.149 0.000 1.252 76 E HN 0.475 nan 8.360 nan 0.000 0.449 77 K N 0.845 121.275 120.400 0.050 0.000 2.436 77 K HA 0.056 4.384 4.320 0.014 0.000 0.275 77 K C -0.815 175.751 176.600 -0.056 0.000 0.999 77 K CA 0.380 56.544 56.287 -0.206 0.000 0.980 77 K CB 0.260 32.637 32.500 -0.206 0.000 0.919 77 K HN 0.540 nan 8.250 nan 0.000 0.484 78 H N 2.532 121.475 119.070 -0.212 0.000 3.275 78 H HA 0.310 4.874 4.556 0.013 0.000 0.326 78 H C 0.197 175.518 175.328 -0.010 0.000 1.096 78 H CA 0.565 56.593 56.048 -0.033 0.000 1.579 78 H CB 0.678 30.501 29.762 0.101 0.000 1.834 78 H HN 0.839 nan 8.280 nan 0.000 0.510 79 G N 3.515 112.135 108.800 -0.301 0.000 2.591 79 G HA2 -0.383 3.586 3.960 0.014 0.000 0.298 79 G HA3 -0.383 3.586 3.960 0.014 0.000 0.298 79 G C 0.849 175.692 174.900 -0.094 0.000 1.195 79 G CA 0.608 45.598 45.100 -0.184 0.000 0.989 79 G HN 0.626 nan 8.290 nan 0.000 0.551 80 E N 1.538 121.743 120.200 0.008 0.000 2.489 80 E HA 0.369 4.727 4.350 0.014 0.000 0.193 80 E C 1.354 177.931 176.600 -0.038 0.000 1.057 80 E CA 0.503 56.903 56.400 -0.000 0.000 0.866 80 E CB 0.096 29.829 29.700 0.054 0.000 0.916 80 E HN 0.687 nan 8.360 nan 0.000 0.500 81 G N -0.460 108.307 108.800 -0.055 0.000 3.340 81 G HA2 0.417 4.385 3.960 0.014 0.000 0.176 81 G HA3 0.417 4.385 3.960 0.014 0.000 0.176 81 G C -1.328 173.044 174.900 -0.880 0.000 1.103 81 G CA -0.444 44.404 45.100 -0.420 0.000 0.779 81 G HN 0.064 nan 8.290 nan 0.000 0.673 82 Y N -1.108 118.837 120.300 -0.592 0.000 2.544 82 Y HA 0.588 5.142 4.550 0.008 0.000 0.342 82 Y C -0.361 175.310 175.900 -0.381 0.000 1.062 82 Y CA -0.678 57.104 58.100 -0.530 0.000 1.023 82 Y CB 2.274 40.136 38.460 -0.997 0.000 1.308 82 Y HN 0.279 nan 8.280 nan 0.000 0.457 83 I N 2.550 123.194 120.570 0.124 0.000 2.377 83 I HA 0.721 4.899 4.170 0.014 0.000 0.293 83 I C -0.369 175.963 176.117 0.358 0.000 0.987 83 I CA -0.717 60.716 61.300 0.222 0.000 1.185 83 I CB 1.444 39.556 38.000 0.188 0.000 1.341 83 I HN 0.732 nan 8.210 nan 0.000 0.455 84 A N 6.919 129.976 122.820 0.395 0.000 2.337 84 A HA 0.709 5.037 4.320 0.014 0.000 0.329 84 A C -0.781 176.906 177.584 0.172 0.000 1.146 84 A CA -0.736 51.505 52.037 0.340 0.000 0.800 84 A CB 1.002 20.203 19.000 0.335 0.000 1.220 84 A HN 0.684 nan 8.150 nan 0.000 0.472 85 K N 1.660 122.034 120.400 -0.044 0.000 2.221 85 K HA 0.704 5.033 4.320 0.014 0.000 0.258 85 K C -1.344 175.096 176.600 -0.267 0.000 0.944 85 K CA -0.182 55.948 56.287 -0.262 0.000 0.823 85 K CB 2.001 34.112 32.500 -0.647 0.000 1.113 85 K HN 0.619 nan 8.250 nan 0.000 0.431 86 I N 1.596 122.241 120.570 0.126 0.000 2.545 86 I HA 0.414 4.592 4.170 0.014 0.000 0.292 86 I C -0.666 175.693 176.117 0.405 0.000 1.040 86 I CA -1.034 60.407 61.300 0.235 0.000 1.068 86 I CB 2.154 40.263 38.000 0.181 0.000 1.251 86 I HN 0.634 nan 8.210 nan 0.000 0.424 87 A N 5.710 128.721 122.820 0.318 0.000 2.317 87 A HA 0.783 5.112 4.320 0.014 0.000 0.327 87 A C -1.599 175.960 177.584 -0.042 0.000 1.178 87 A CA -0.274 51.935 52.037 0.287 0.000 0.817 87 A CB 0.528 19.719 19.000 0.318 0.000 1.189 87 A HN 0.615 nan 8.150 nan 0.000 0.489 88 Y N 3.003 123.445 120.300 0.238 0.000 2.338 88 Y HA 0.425 4.983 4.550 0.013 0.000 0.333 88 Y C -2.183 173.834 175.900 0.195 0.000 0.968 88 Y CA -2.252 55.972 58.100 0.208 0.000 1.123 88 Y CB 2.212 40.891 38.460 0.366 0.000 1.165 88 Y HN 0.525 nan 8.280 nan 0.000 0.452 89 P HA 0.099 nan 4.420 nan 0.000 0.275 89 P C 0.446 177.827 177.300 0.135 0.000 1.228 89 P CA -0.119 63.076 63.100 0.158 0.000 0.786 89 P CB 1.492 33.236 31.700 0.073 0.000 0.927 90 L N 1.742 123.102 121.223 0.228 0.000 2.551 90 L HA -0.091 4.257 4.340 0.014 0.000 0.228 90 L C 2.213 179.178 176.870 0.158 0.000 1.153 90 L CA 1.435 56.469 54.840 0.325 0.000 0.851 90 L CB -1.290 40.991 42.059 0.370 0.000 0.959 90 L HN 0.470 nan 8.230 nan 0.000 0.451 91 T N -2.726 111.860 114.554 0.055 0.000 2.977 91 T HA -0.130 4.229 4.350 0.014 0.000 0.271 91 T C 1.622 176.270 174.700 -0.087 0.000 1.105 91 T CA 0.781 62.886 62.100 0.008 0.000 1.116 91 T CB -0.230 68.644 68.868 0.009 0.000 0.878 91 T HN 0.306 nan 8.240 nan 0.000 0.509 92 L N -0.793 120.248 121.223 -0.303 0.000 2.558 92 L HA 0.363 4.711 4.340 0.014 0.000 0.225 92 L C -0.272 176.294 176.870 -0.507 0.000 1.128 92 L CA -0.013 54.533 54.840 -0.489 0.000 0.868 92 L CB 0.082 41.670 42.059 -0.784 0.000 1.006 92 L HN 0.192 nan 8.230 nan 0.000 0.454 93 F N -0.665 119.379 119.950 0.156 0.000 2.508 93 F HA 0.319 4.853 4.527 0.013 0.000 0.325 93 F C 0.443 176.338 175.800 0.158 0.000 1.090 93 F CA -1.783 56.332 58.000 0.191 0.000 0.945 93 F CB 1.111 40.309 39.000 0.331 0.000 1.156 93 F HN -0.210 nan 8.300 nan 0.000 0.463 94 E N 2.747 123.151 120.200 0.341 0.000 2.105 94 E HA 0.134 4.492 4.350 0.014 0.000 0.285 94 E C -0.623 176.059 176.600 0.137 0.000 1.055 94 E CA -0.257 56.247 56.400 0.173 0.000 0.843 94 E CB 0.455 30.222 29.700 0.112 0.000 1.067 94 E HN 0.626 nan 8.360 nan 0.000 0.398 95 E N 2.192 122.407 120.200 0.025 0.000 2.373 95 E HA 0.161 4.519 4.350 0.014 0.000 0.267 95 E C 0.814 177.237 176.600 -0.294 0.000 1.032 95 E CA 0.708 57.013 56.400 -0.158 0.000 0.889 95 E CB 0.896 30.466 29.700 -0.217 0.000 0.984 95 E HN 0.914 nan 8.360 nan 0.000 0.425 96 G N 2.534 111.055 108.800 -0.465 0.000 2.234 96 G HA2 -0.318 3.650 3.960 0.014 0.000 0.260 96 G HA3 -0.318 3.650 3.960 0.014 0.000 0.260 96 G C 0.481 175.183 174.900 -0.331 0.000 0.987 96 G CA 0.433 45.135 45.100 -0.663 0.000 0.625 96 G HN 0.507 nan 8.290 nan 0.000 0.532 97 S N 0.256 115.933 115.700 -0.037 0.000 2.466 97 S HA 0.571 5.049 4.470 0.014 0.000 0.313 97 S C 1.336 176.059 174.600 0.205 0.000 1.078 97 S CA 0.139 58.393 58.200 0.090 0.000 1.115 97 S CB 0.769 64.013 63.200 0.073 0.000 1.006 97 S HN 0.789 nan 8.310 nan 0.000 0.487 98 L N 6.439 127.798 121.223 0.226 0.000 2.156 98 L HA 0.028 4.377 4.340 0.014 0.000 0.208 98 L C 1.901 178.666 176.870 -0.174 0.000 1.095 98 L CA 1.339 56.164 54.840 -0.025 0.000 0.770 98 L CB -0.200 41.696 42.059 -0.271 0.000 0.914 98 L HN 0.598 nan 8.230 nan 0.000 0.439 99 V N -0.096 119.795 119.914 -0.039 0.000 2.250 99 V HA -0.384 3.744 4.120 0.014 0.000 0.250 99 V C 2.589 178.731 176.094 0.081 0.000 1.060 99 V CA 2.359 64.685 62.300 0.043 0.000 1.030 99 V CB -0.877 31.015 31.823 0.114 0.000 0.643 99 V HN 0.625 nan 8.190 nan 0.000 0.445 100 Q N -0.551 119.310 119.800 0.102 0.000 2.119 100 Q HA -0.186 4.162 4.340 0.014 0.000 0.201 100 Q C 2.245 178.337 176.000 0.153 0.000 0.972 100 Q CA 1.762 57.648 55.803 0.140 0.000 0.847 100 Q CB -0.309 28.527 28.738 0.165 0.000 0.903 100 Q HN 0.576 nan 8.270 nan 0.000 0.433 101 L N 0.453 121.732 121.223 0.093 0.000 1.990 101 L HA -0.185 4.163 4.340 0.014 0.000 0.213 101 L C 2.097 178.960 176.870 -0.012 0.000 1.072 101 L CA 1.931 56.713 54.840 -0.096 0.000 0.755 101 L CB -1.061 40.827 42.059 -0.286 0.000 0.889 101 L HN 0.131 nan 8.230 nan 0.000 0.432 102 F N -0.641 119.139 119.950 -0.283 0.000 2.234 102 F HA -0.093 4.444 4.527 0.015 0.000 0.299 102 F C 2.946 178.695 175.800 -0.086 0.000 1.087 102 F CA 1.242 59.094 58.000 -0.246 0.000 1.340 102 F CB -1.220 37.602 39.000 -0.297 0.000 1.031 102 F HN 0.194 nan 8.300 nan 0.000 0.500 103 S N -0.455 115.331 115.700 0.144 0.000 2.399 103 S HA -0.148 4.330 4.470 0.014 0.000 0.231 103 S C 2.263 176.900 174.600 0.061 0.000 1.022 103 S CA 1.138 59.401 58.200 0.105 0.000 0.983 103 S CB -0.328 62.939 63.200 0.111 0.000 0.803 103 S HN 0.310 nan 8.310 nan 0.000 0.480 104 A N 0.630 123.490 122.820 0.066 0.000 1.855 104 A HA 0.081 4.410 4.320 0.014 0.000 0.213 104 A C 2.232 179.799 177.584 -0.028 0.000 1.195 104 A CA 1.429 53.504 52.037 0.063 0.000 0.610 104 A CB -0.789 18.326 19.000 0.193 0.000 0.837 104 A HN 0.868 nan 8.150 nan 0.000 0.444 105 V N -4.677 115.153 119.914 -0.141 0.000 3.506 105 V HA 0.607 4.736 4.120 0.014 0.000 0.263 105 V C 1.179 177.133 176.094 -0.234 0.000 1.203 105 V CA 1.072 63.246 62.300 -0.210 0.000 1.133 105 V CB 0.001 31.567 31.823 -0.429 0.000 0.802 105 V HN 0.744 nan 8.190 nan 0.000 0.459 106 A N -0.548 122.118 122.820 -0.255 0.000 2.573 106 A HA 0.818 5.146 4.320 0.014 0.000 0.269 106 A C 0.804 178.438 177.584 0.082 0.000 0.901 106 A CA 0.355 52.300 52.037 -0.154 0.000 1.066 106 A CB -0.106 18.657 19.000 -0.396 0.000 1.221 106 A HN 0.601 nan 8.150 nan 0.000 0.483 107 G N 0.114 108.908 108.800 -0.011 0.000 3.157 107 G HA2 0.237 4.205 3.960 0.014 0.000 0.206 107 G HA3 0.237 4.205 3.960 0.014 0.000 0.206 107 G C 0.673 175.615 174.900 0.071 0.000 1.903 107 G CA 0.180 45.322 45.100 0.070 0.000 0.771 107 G HN 0.195 nan 8.290 nan 0.000 0.750 108 N N 0.884 119.593 118.700 0.014 0.000 2.443 108 N HA -0.113 4.636 4.740 0.014 0.000 0.184 108 N C 2.377 177.858 175.510 -0.049 0.000 1.037 108 N CA 1.188 54.243 53.050 0.008 0.000 0.896 108 N CB -0.185 38.298 38.487 -0.006 0.000 0.959 108 N HN 0.267 nan 8.380 nan 0.000 0.442 109 V N -2.329 117.481 119.914 -0.174 0.000 2.490 109 V HA -0.140 3.988 4.120 0.014 0.000 0.250 109 V C 1.704 177.653 176.094 -0.242 0.000 1.061 109 V CA 1.336 63.449 62.300 -0.313 0.000 1.064 109 V CB -1.169 30.334 31.823 -0.534 0.000 0.670 109 V HN 0.064 nan 8.190 nan 0.000 0.461 110 F N 2.112 122.036 119.950 -0.043 0.000 2.502 110 F HA 0.234 4.768 4.527 0.012 0.000 0.298 110 F C 2.386 178.255 175.800 0.115 0.000 1.111 110 F CA 0.951 58.969 58.000 0.031 0.000 1.445 110 F CB -0.307 38.689 39.000 -0.007 0.000 1.081 110 F HN 0.347 nan 8.300 nan 0.000 0.558 111 G N -0.501 108.425 108.800 0.209 0.000 3.088 111 G HA2 0.144 4.113 3.960 0.014 0.000 0.217 111 G HA3 0.144 4.113 3.960 0.014 0.000 0.217 111 G C 0.581 175.515 174.900 0.056 0.000 1.159 111 G CA -0.380 44.800 45.100 0.134 0.000 0.760 111 G HN 0.071 nan 8.290 nan 0.000 0.550 112 M N 1.001 120.607 119.600 0.010 0.000 2.307 112 M HA 0.118 4.606 4.480 0.014 0.000 0.346 112 M C 1.514 177.793 176.300 -0.035 0.000 1.552 112 M CA 0.091 55.359 55.300 -0.053 0.000 1.116 112 M CB 1.206 33.720 32.600 -0.144 0.000 1.889 112 M HN 0.024 nan 8.290 nan 0.000 0.460 113 K N 2.670 123.051 120.400 -0.032 0.000 2.173 113 K HA -0.190 4.138 4.320 0.014 0.000 0.207 113 K C 1.549 178.127 176.600 -0.037 0.000 1.046 113 K CA 1.808 58.081 56.287 -0.023 0.000 0.929 113 K CB 0.056 32.546 32.500 -0.017 0.000 0.720 113 K HN 0.843 nan 8.250 nan 0.000 0.453 114 A N 0.399 123.170 122.820 -0.081 0.000 2.238 114 A HA 0.136 4.464 4.320 0.014 0.000 0.208 114 A C 0.470 178.004 177.584 -0.082 0.000 1.177 114 A CA 0.147 52.127 52.037 -0.096 0.000 0.804 114 A CB 0.009 18.908 19.000 -0.169 0.000 0.823 114 A HN 0.122 nan 8.150 nan 0.000 0.482 115 L N -0.702 120.486 121.223 -0.058 0.000 2.307 115 L HA 0.333 4.681 4.340 0.014 0.000 0.284 115 L C 1.139 178.043 176.870 0.056 0.000 1.023 115 L CA -0.542 54.301 54.840 0.006 0.000 0.810 115 L CB 1.697 43.752 42.059 -0.007 0.000 1.231 115 L HN 0.169 nan 8.230 nan 0.000 0.423 116 K N 1.568 122.020 120.400 0.086 0.000 2.062 116 K HA 0.050 4.379 4.320 0.014 0.000 0.205 116 K C 0.241 176.903 176.600 0.103 0.000 1.051 116 K CA 1.051 57.385 56.287 0.078 0.000 0.941 116 K CB 0.345 32.896 32.500 0.084 0.000 0.719 116 K HN 0.574 nan 8.250 nan 0.000 0.440 117 N N -0.625 118.194 118.700 0.199 0.000 2.484 117 N HA 0.289 5.037 4.740 0.014 0.000 0.269 117 N C -2.122 173.662 175.510 0.456 0.000 1.237 117 N CA -0.620 52.648 53.050 0.362 0.000 0.838 117 N CB 2.099 40.797 38.487 0.351 0.000 1.593 117 N HN -0.053 nan 8.380 nan 0.000 0.485 118 L N 0.773 122.393 121.223 0.662 0.000 2.543 118 L HA 0.507 4.855 4.340 0.014 0.000 0.265 118 L C -1.358 175.754 176.870 0.404 0.000 0.945 118 L CA -0.292 54.791 54.840 0.406 0.000 0.869 118 L CB 1.678 43.855 42.059 0.197 0.000 1.294 118 L HN 0.570 nan 8.230 nan 0.000 0.405 119 R N 4.472 125.244 120.500 0.453 0.000 2.532 119 R HA 0.596 4.945 4.340 0.014 0.000 0.297 119 R C -1.674 174.849 176.300 0.372 0.000 0.984 119 R CA -0.909 55.438 56.100 0.410 0.000 0.884 119 R CB 1.614 32.122 30.300 0.347 0.000 1.182 119 R HN 0.640 nan 8.270 nan 0.000 0.442 120 L N 6.950 128.358 121.223 0.308 0.000 2.278 120 L HA 0.232 4.580 4.340 0.014 0.000 0.287 120 L C -0.051 176.808 176.870 -0.019 0.000 1.072 120 L CA 0.276 55.125 54.840 0.014 0.000 0.819 120 L CB 0.698 42.725 42.059 -0.053 0.000 1.176 120 L HN 0.876 nan 8.230 nan 0.000 0.435 121 L N 3.119 124.284 121.223 -0.096 0.000 2.168 121 L HA 0.269 4.617 4.340 0.014 0.000 0.203 121 L C 0.214 177.017 176.870 -0.112 0.000 1.078 121 L CA 0.455 55.255 54.840 -0.068 0.000 0.780 121 L CB -0.002 42.017 42.059 -0.067 0.000 0.939 121 L HN 0.632 nan 8.230 nan 0.000 0.451 122 D N -1.715 118.574 120.400 -0.186 0.000 2.694 122 D HA 0.342 4.991 4.640 0.014 0.000 0.260 122 D C -1.663 174.461 176.300 -0.295 0.000 1.250 122 D CA -0.447 53.415 54.000 -0.229 0.000 0.763 122 D CB 1.832 42.491 40.800 -0.234 0.000 1.311 122 D HN -0.094 nan 8.370 nan 0.000 0.420 123 F N -0.396 119.251 119.950 -0.504 0.000 2.613 123 F HA 0.719 5.254 4.527 0.013 0.000 0.310 123 F C -1.221 174.331 175.800 -0.413 0.000 1.085 123 F CA -0.779 56.896 58.000 -0.542 0.000 0.945 123 F CB 1.811 40.583 39.000 -0.381 0.000 1.298 123 F HN 0.098 nan 8.300 nan 0.000 0.455 124 H N 1.526 120.577 119.070 -0.031 0.000 2.887 124 H HA 0.368 4.932 4.556 0.014 0.000 0.300 124 H C -2.886 172.509 175.328 0.112 0.000 1.038 124 H CA -2.531 53.501 56.048 -0.027 0.000 1.352 124 H CB 1.304 31.076 29.762 0.016 0.000 1.473 124 H HN 0.422 nan 8.280 nan 0.000 0.503 125 P HA 0.149 nan 4.420 nan 0.000 0.281 125 P C -2.524 174.938 177.300 0.270 0.000 1.252 125 P CA -1.372 61.866 63.100 0.230 0.000 0.778 125 P CB 1.359 33.225 31.700 0.278 0.000 0.895 126 P HA -0.012 nan 4.420 nan 0.000 0.273 126 P C 0.682 178.137 177.300 0.258 0.000 1.250 126 P CA -0.222 63.035 63.100 0.263 0.000 0.793 126 P CB 0.698 32.552 31.700 0.256 0.000 1.011 127 Y N 0.756 121.135 120.300 0.132 0.000 2.207 127 Y HA -0.224 4.335 4.550 0.014 0.000 0.287 127 Y C 2.140 178.069 175.900 0.048 0.000 1.156 127 Y CA 1.916 60.062 58.100 0.076 0.000 1.182 127 Y CB -0.144 38.344 38.460 0.046 0.000 0.979 127 Y HN 0.281 nan 8.280 nan 0.000 0.521 128 E N -1.332 118.971 120.200 0.172 0.000 2.358 128 E HA -0.178 4.181 4.350 0.014 0.000 0.195 128 E C 1.608 178.250 176.600 0.069 0.000 1.010 128 E CA 0.663 57.114 56.400 0.086 0.000 0.856 128 E CB -0.393 29.424 29.700 0.196 0.000 0.795 128 E HN 0.638 nan 8.360 nan 0.000 0.504 129 Y N 0.418 120.769 120.300 0.085 0.000 2.231 129 Y HA -0.109 4.450 4.550 0.015 0.000 0.294 129 Y C 2.138 178.114 175.900 0.127 0.000 1.120 129 Y CA 0.812 59.016 58.100 0.172 0.000 1.141 129 Y CB -0.030 38.539 38.460 0.181 0.000 1.022 129 Y HN 0.015 nan 8.280 nan 0.000 0.523 130 L N 1.574 122.871 121.223 0.123 0.000 2.201 130 L HA -0.118 4.230 4.340 0.014 0.000 0.212 130 L C 2.431 179.256 176.870 -0.075 0.000 1.105 130 L CA 1.720 56.578 54.840 0.030 0.000 0.775 130 L CB -0.713 41.238 42.059 -0.180 0.000 0.913 130 L HN 0.328 nan 8.230 nan 0.000 0.440 131 R N -1.916 118.317 120.500 -0.444 0.000 2.237 131 R HA -0.117 4.232 4.340 0.014 0.000 0.219 131 R C 0.840 176.811 176.300 -0.548 0.000 1.080 131 R CA 1.225 56.929 56.100 -0.661 0.000 0.995 131 R CB -0.825 28.939 30.300 -0.893 0.000 0.875 131 R HN 0.455 nan 8.270 nan 0.000 0.462 132 H N -0.213 118.731 119.070 -0.211 0.000 2.538 132 H HA 0.210 4.775 4.556 0.014 0.000 0.286 132 H C -0.698 174.260 175.328 -0.617 0.000 1.035 132 H CA -0.092 55.731 56.048 -0.374 0.000 1.169 132 H CB -0.243 29.244 29.762 -0.458 0.000 1.417 132 H HN 0.091 nan 8.280 nan 0.000 0.567 133 F N -0.049 119.863 119.950 -0.064 0.000 2.532 133 F HA 0.313 4.849 4.527 0.014 0.000 0.321 133 F C 1.369 177.187 175.800 0.031 0.000 1.089 133 F CA -0.874 57.109 58.000 -0.028 0.000 0.926 133 F CB 2.042 41.010 39.000 -0.054 0.000 1.168 133 F HN -0.280 nan 8.300 nan 0.000 0.459 134 K N 1.544 122.037 120.400 0.155 0.000 2.262 134 K HA 0.292 4.621 4.320 0.014 0.000 0.200 134 K C 1.039 177.692 176.600 0.089 0.000 1.049 134 K CA 0.531 56.884 56.287 0.109 0.000 0.979 134 K CB -0.020 32.504 32.500 0.040 0.000 0.773 134 K HN 0.933 nan 8.250 nan 0.000 0.474 135 G N 1.748 110.598 108.800 0.084 0.000 2.697 135 G HA2 -0.230 3.739 3.960 0.014 0.000 0.240 135 G HA3 -0.230 3.739 3.960 0.014 0.000 0.240 135 G C -2.749 172.183 174.900 0.053 0.000 1.346 135 G CA -0.948 44.174 45.100 0.037 0.000 0.887 135 G HN -0.014 nan 8.290 nan 0.000 0.569 136 P HA 0.205 nan 4.420 nan 0.000 0.268 136 P C 0.597 177.905 177.300 0.013 0.000 1.205 136 P CA 0.183 63.325 63.100 0.070 0.000 0.771 136 P CB 0.968 32.718 31.700 0.083 0.000 0.858 137 Q N 1.677 121.469 119.800 -0.012 0.000 2.137 137 Q HA -0.083 4.266 4.340 0.014 0.000 0.198 137 Q C 0.567 176.329 176.000 -0.398 0.000 0.960 137 Q CA 1.622 57.280 55.803 -0.242 0.000 0.847 137 Q CB -0.112 28.415 28.738 -0.352 0.000 0.915 137 Q HN 0.408 nan 8.270 nan 0.000 0.448 138 F N -0.629 119.359 119.950 0.064 0.000 2.480 138 F HA 0.337 4.872 4.527 0.014 0.000 0.280 138 F C 1.582 177.389 175.800 0.011 0.000 1.002 138 F CA 0.645 58.684 58.000 0.065 0.000 1.325 138 F CB -0.455 38.629 39.000 0.139 0.000 1.134 138 F HN 0.259 nan 8.300 nan 0.000 0.646 139 G N 1.022 109.946 108.800 0.207 0.000 2.633 139 G HA2 -0.287 3.681 3.960 0.014 0.000 0.263 139 G HA3 -0.287 3.681 3.960 0.014 0.000 0.263 139 G C 0.887 175.769 174.900 -0.031 0.000 1.310 139 G CA 0.018 45.153 45.100 0.059 0.000 0.914 139 G HN 0.165 nan 8.290 nan 0.000 0.569 140 V N 0.158 119.911 119.914 -0.269 0.000 2.255 140 V HA -0.212 3.917 4.120 0.014 0.000 0.247 140 V C 2.979 178.923 176.094 -0.249 0.000 1.051 140 V CA 2.930 64.872 62.300 -0.598 0.000 1.018 140 V CB -0.593 30.792 31.823 -0.730 0.000 0.641 140 V HN 0.660 nan 8.190 nan 0.000 0.445 141 Q N 0.137 119.855 119.800 -0.137 0.000 2.172 141 Q HA -0.040 4.308 4.340 0.014 0.000 0.200 141 Q C 2.389 178.386 176.000 -0.004 0.000 0.964 141 Q CA 1.630 57.397 55.803 -0.060 0.000 0.855 141 Q CB -0.926 27.788 28.738 -0.041 0.000 0.918 141 Q HN 0.675 nan 8.270 nan 0.000 0.444 142 G N 0.798 109.636 108.800 0.063 0.000 2.418 142 G HA2 -0.191 3.777 3.960 0.014 0.000 0.217 142 G HA3 -0.191 3.777 3.960 0.014 0.000 0.217 142 G C 1.582 176.454 174.900 -0.047 0.000 1.158 142 G CA 0.464 45.692 45.100 0.213 0.000 0.771 142 G HN 0.297 nan 8.290 nan 0.000 0.545 143 I N 0.029 120.450 120.570 -0.248 0.000 2.252 143 I HA -0.112 4.067 4.170 0.014 0.000 0.245 143 I C 3.024 178.787 176.117 -0.591 0.000 1.102 143 I CA 0.794 61.590 61.300 -0.841 0.000 1.385 143 I CB -0.150 37.717 38.000 -0.220 0.000 1.064 143 I HN 0.056 nan 8.210 nan 0.000 0.414 144 R N 0.345 120.753 120.500 -0.153 0.000 2.105 144 R HA -0.237 4.111 4.340 0.014 0.000 0.239 144 R C 2.213 178.452 176.300 -0.102 0.000 1.135 144 R CA 1.702 57.764 56.100 -0.064 0.000 0.967 144 R CB -0.370 29.943 30.300 0.022 0.000 0.861 144 R HN 0.471 nan 8.270 nan 0.000 0.442 145 E N 0.664 120.809 120.200 -0.091 0.000 2.051 145 E HA -0.202 4.157 4.350 0.014 0.000 0.192 145 E C 1.773 178.394 176.600 0.035 0.000 0.991 145 E CA 1.429 57.826 56.400 -0.005 0.000 0.799 145 E CB -0.132 29.605 29.700 0.061 0.000 0.748 145 E HN 0.475 nan 8.360 nan 0.000 0.449 146 F N -1.036 118.920 119.950 0.010 0.000 2.615 146 F HA 0.109 4.645 4.527 0.014 0.000 0.297 146 F C 1.844 177.627 175.800 -0.028 0.000 1.124 146 F CA -0.051 57.930 58.000 -0.033 0.000 1.451 146 F CB 0.052 38.983 39.000 -0.115 0.000 1.103 146 F HN -0.050 nan 8.300 nan 0.000 0.569 147 M N 1.283 120.842 119.600 -0.069 0.000 2.541 147 M HA 0.282 4.770 4.480 0.014 0.000 0.252 147 M C 1.730 178.045 176.300 0.025 0.000 1.125 147 M CA 0.848 56.163 55.300 0.026 0.000 1.091 147 M CB -1.206 31.349 32.600 -0.075 0.000 1.420 147 M HN 0.472 nan 8.290 nan 0.000 0.486 148 G N 1.362 110.170 108.800 0.012 0.000 2.221 148 G HA2 -0.181 3.787 3.960 0.014 0.000 0.265 148 G HA3 -0.181 3.787 3.960 0.014 0.000 0.265 148 G C -0.120 174.784 174.900 0.008 0.000 1.041 148 G CA 0.163 45.273 45.100 0.017 0.000 0.807 148 G HN 0.353 nan 8.290 nan 0.000 0.502 149 V N 1.049 120.963 119.914 0.001 0.000 2.349 149 V HA 0.369 4.498 4.120 0.014 0.000 0.284 149 V C 1.220 177.329 176.094 0.024 0.000 1.014 149 V CA 0.014 62.320 62.300 0.010 0.000 0.826 149 V CB 1.402 33.229 31.823 0.006 0.000 1.009 149 V HN 0.555 nan 8.190 nan 0.000 0.431 150 K N 1.663 122.077 120.400 0.023 0.000 2.262 150 K HA 0.072 4.400 4.320 0.014 0.000 0.200 150 K C 0.697 177.318 176.600 0.034 0.000 1.049 150 K CA 1.264 57.565 56.287 0.025 0.000 0.979 150 K CB 0.687 33.196 32.500 0.016 0.000 0.773 150 K HN 0.570 nan 8.250 nan 0.000 0.474 151 D N 0.818 121.241 120.400 0.038 0.000 2.559 151 D HA 0.024 4.672 4.640 0.014 0.000 0.296 151 D C -0.004 176.329 176.300 0.055 0.000 1.118 151 D CA -0.221 53.804 54.000 0.041 0.000 0.967 151 D CB 0.532 41.349 40.800 0.027 0.000 1.607 151 D HN 0.214 nan 8.370 nan 0.000 0.493 152 R N 1.182 121.708 120.500 0.043 0.000 2.679 152 R HA 0.397 4.746 4.340 0.014 0.000 0.269 152 R C -2.280 174.049 176.300 0.048 0.000 1.076 152 R CA -1.183 54.941 56.100 0.039 0.000 1.160 152 R CB -0.487 29.826 30.300 0.021 0.000 1.054 152 R HN -0.027 nan 8.270 nan 0.000 0.507 153 P HA -0.030 nan 4.420 nan 0.000 0.268 153 P C -0.468 176.801 177.300 -0.052 0.000 1.208 153 P CA 0.013 63.120 63.100 0.011 0.000 0.777 153 P CB 0.499 32.206 31.700 0.011 0.000 0.875 154 L N 1.254 122.386 121.223 -0.152 0.000 2.399 154 L HA 0.396 4.744 4.340 0.014 0.000 0.266 154 L C 1.235 178.027 176.870 -0.130 0.000 1.114 154 L CA -0.281 54.464 54.840 -0.158 0.000 0.804 154 L CB 0.829 42.729 42.059 -0.266 0.000 1.146 154 L HN 0.450 nan 8.230 nan 0.000 0.451 155 T N -0.518 113.985 114.554 -0.086 0.000 2.888 155 T HA 0.844 5.202 4.350 0.014 0.000 0.284 155 T C -0.553 174.101 174.700 -0.075 0.000 1.017 155 T CA -0.756 61.301 62.100 -0.072 0.000 1.022 155 T CB 2.068 70.909 68.868 -0.046 0.000 1.013 155 T HN 0.734 nan 8.240 nan 0.000 0.465 156 A N 1.541 124.312 122.820 -0.082 0.000 2.515 156 A HA 0.797 5.126 4.320 0.014 0.000 0.298 156 A C -0.420 177.108 177.584 -0.093 0.000 1.059 156 A CA -0.886 51.093 52.037 -0.098 0.000 0.698 156 A CB 1.879 20.807 19.000 -0.119 0.000 1.289 156 A HN 0.887 nan 8.150 nan 0.000 0.404 157 T N 1.205 115.680 114.554 -0.131 0.000 2.991 157 T HA 0.483 4.841 4.350 0.014 0.000 0.303 157 T C -0.857 173.742 174.700 -0.167 0.000 1.015 157 T CA -0.318 61.700 62.100 -0.138 0.000 1.007 157 T CB 1.347 70.111 68.868 -0.172 0.000 1.034 157 T HN 0.619 nan 8.240 nan 0.000 0.446 158 V N 5.944 125.799 119.914 -0.099 0.000 2.432 158 V HA 0.312 4.440 4.120 0.014 0.000 0.271 158 V C -2.041 173.981 176.094 -0.121 0.000 1.046 158 V CA -1.920 60.327 62.300 -0.088 0.000 0.945 158 V CB 0.675 32.503 31.823 0.009 0.000 0.992 158 V HN 0.675 nan 8.190 nan 0.000 0.471 159 P HA 0.188 nan 4.420 nan 0.000 0.270 159 P C -0.641 176.710 177.300 0.086 0.000 1.223 159 P CA -0.205 62.779 63.100 -0.193 0.000 0.785 159 P CB 0.505 31.835 31.700 -0.616 0.000 0.923 160 K N 2.446 122.961 120.400 0.192 0.000 2.345 160 K HA 0.445 4.774 4.320 0.014 0.000 0.255 160 K C -2.291 174.483 176.600 0.290 0.000 0.934 160 K CA -1.996 54.414 56.287 0.205 0.000 0.801 160 K CB 1.179 33.736 32.500 0.095 0.000 1.137 160 K HN 0.357 nan 8.250 nan 0.000 0.424 161 P HA 0.124 nan 4.420 nan 0.000 0.273 161 P C 0.295 177.742 177.300 0.246 0.000 1.250 161 P CA -0.257 62.885 63.100 0.069 0.000 0.793 161 P CB 0.862 32.499 31.700 -0.106 0.000 1.011 162 K N -0.277 120.220 120.400 0.162 0.000 2.305 162 K HA 0.100 4.428 4.320 0.014 0.000 0.199 162 K C 0.567 177.290 176.600 0.206 0.000 1.047 162 K CA 0.669 57.071 56.287 0.192 0.000 0.976 162 K CB 0.104 32.681 32.500 0.128 0.000 0.765 162 K HN 0.340 nan 8.250 nan 0.000 0.474 163 M N -0.420 119.267 119.600 0.147 0.000 2.690 163 M HA 0.360 4.848 4.480 0.014 0.000 0.302 163 M C 0.416 176.698 176.300 -0.031 0.000 1.234 163 M CA 0.008 55.413 55.300 0.175 0.000 0.853 163 M CB 1.598 34.257 32.600 0.099 0.000 1.748 163 M HN 0.376 nan 8.290 nan 0.000 0.469 164 G N 0.350 109.197 108.800 0.077 0.000 2.211 164 G HA2 -0.161 3.808 3.960 0.014 0.000 0.201 164 G HA3 -0.161 3.808 3.960 0.014 0.000 0.201 164 G C -0.889 173.923 174.900 -0.148 0.000 0.997 164 G CA -0.659 44.303 45.100 -0.231 0.000 0.652 164 G HN 0.665 nan 8.290 nan 0.000 0.500 165 W N 2.938 124.350 121.300 0.186 0.000 2.251 165 W HA 0.524 5.192 4.660 0.014 0.000 0.327 165 W C 1.283 178.031 176.519 0.382 0.000 1.361 165 W CA 0.304 57.782 57.345 0.222 0.000 1.234 165 W CB 0.610 30.226 29.460 0.260 0.000 1.212 165 W HN 0.477 nan 8.180 nan 0.000 0.557 166 S N 1.283 117.272 115.700 0.482 0.000 2.600 166 S HA 0.123 4.601 4.470 0.014 0.000 0.265 166 S C 0.761 175.591 174.600 0.383 0.000 1.325 166 S CA -0.733 57.719 58.200 0.420 0.000 1.002 166 S CB 1.207 64.565 63.200 0.264 0.000 0.921 166 S HN 0.386 nan 8.310 nan 0.000 0.554 167 V N 1.243 121.324 119.914 0.279 0.000 2.332 167 V HA -0.135 3.994 4.120 0.014 0.000 0.248 167 V C 2.870 179.090 176.094 0.210 0.000 1.055 167 V CA 2.495 64.927 62.300 0.220 0.000 1.038 167 V CB -1.277 30.632 31.823 0.143 0.000 0.651 167 V HN 1.000 nan 8.190 nan 0.000 0.450 168 E N 0.535 120.842 120.200 0.179 0.000 2.072 168 E HA -0.208 4.151 4.350 0.014 0.000 0.191 168 E C 2.107 178.801 176.600 0.156 0.000 0.985 168 E CA 1.628 58.109 56.400 0.136 0.000 0.801 168 E CB -0.215 29.548 29.700 0.106 0.000 0.750 168 E HN 0.693 nan 8.360 nan 0.000 0.452 169 E N -1.266 119.077 120.200 0.239 0.000 2.107 169 E HA -0.159 4.199 4.350 0.014 0.000 0.191 169 E C 1.690 178.458 176.600 0.280 0.000 0.982 169 E CA 0.810 57.396 56.400 0.309 0.000 0.809 169 E CB -0.232 29.733 29.700 0.442 0.000 0.756 169 E HN 0.302 nan 8.360 nan 0.000 0.459 170 Y N 1.055 121.406 120.300 0.085 0.000 2.242 170 Y HA -0.143 4.416 4.550 0.014 0.000 0.291 170 Y C 2.250 177.993 175.900 -0.260 0.000 1.137 170 Y CA 1.092 59.045 58.100 -0.244 0.000 1.181 170 Y CB -0.340 38.032 38.460 -0.146 0.000 0.989 170 Y HN 0.005 nan 8.280 nan 0.000 0.527 171 A N -0.064 122.764 122.820 0.012 0.000 1.940 171 A HA -0.228 4.100 4.320 0.014 0.000 0.219 171 A C 2.073 179.612 177.584 -0.076 0.000 1.176 171 A CA 2.081 54.092 52.037 -0.042 0.000 0.631 171 A CB -0.576 18.445 19.000 0.036 0.000 0.814 171 A HN 0.605 nan 8.150 nan 0.000 0.446 172 E N -1.068 119.100 120.200 -0.053 0.000 2.076 172 E HA -0.100 4.259 4.350 0.014 0.000 0.190 172 E C 1.885 178.434 176.600 -0.084 0.000 0.979 172 E CA 0.958 57.342 56.400 -0.027 0.000 0.807 172 E CB -0.213 29.497 29.700 0.015 0.000 0.761 172 E HN 0.589 nan 8.360 nan 0.000 0.454 173 I N 1.403 121.835 120.570 -0.231 0.000 2.252 173 I HA -0.199 3.980 4.170 0.014 0.000 0.245 173 I C 2.146 177.965 176.117 -0.496 0.000 1.102 173 I CA 1.226 62.304 61.300 -0.370 0.000 1.385 173 I CB -0.337 37.308 38.000 -0.592 0.000 1.064 173 I HN 0.004 nan 8.210 nan 0.000 0.414 174 A N -0.361 122.055 122.820 -0.672 0.000 1.908 174 A HA -0.319 4.009 4.320 0.014 0.000 0.218 174 A C 2.434 179.735 177.584 -0.473 0.000 1.181 174 A CA 2.114 53.620 52.037 -0.885 0.000 0.627 174 A CB -1.494 16.870 19.000 -1.059 0.000 0.818 174 A HN 0.631 nan 8.150 nan 0.000 0.445 175 Y N 0.691 120.846 120.300 -0.241 0.000 2.165 175 Y HA -0.240 4.318 4.550 0.014 0.000 0.286 175 Y C 2.441 178.309 175.900 -0.053 0.000 1.155 175 Y CA 2.211 60.294 58.100 -0.028 0.000 1.164 175 Y CB -0.001 38.446 38.460 -0.022 0.000 0.978 175 Y HN 0.327 nan 8.280 nan 0.000 0.513 176 E N 0.422 120.593 120.200 -0.048 0.000 2.051 176 E HA -0.209 4.149 4.350 0.014 0.000 0.192 176 E C 2.310 178.793 176.600 -0.194 0.000 0.991 176 E CA 1.608 57.940 56.400 -0.113 0.000 0.799 176 E CB -0.633 29.023 29.700 -0.072 0.000 0.748 176 E HN 0.551 nan 8.360 nan 0.000 0.449 177 L N -0.671 120.392 121.223 -0.267 0.000 2.027 177 L HA -0.148 4.201 4.340 0.014 0.000 0.206 177 L C 2.641 179.408 176.870 -0.172 0.000 1.074 177 L CA 0.985 55.658 54.840 -0.277 0.000 0.745 177 L CB -0.464 41.328 42.059 -0.445 0.000 0.898 177 L HN 0.190 nan 8.230 nan 0.000 0.433 178 W N 0.501 121.647 121.300 -0.255 0.000 2.354 178 W HA -0.138 4.530 4.660 0.014 0.000 0.315 178 W C 2.903 179.267 176.519 -0.259 0.000 1.206 178 W CA 1.184 58.385 57.345 -0.239 0.000 1.290 178 W CB -1.249 28.065 29.460 -0.244 0.000 1.152 178 W HN 0.123 nan 8.180 nan 0.000 0.489 179 S N -0.145 115.467 115.700 -0.145 0.000 2.400 179 S HA -0.123 4.355 4.470 0.014 0.000 0.232 179 S C 1.990 176.498 174.600 -0.152 0.000 1.025 179 S CA 1.538 59.584 58.200 -0.258 0.000 0.993 179 S CB -0.782 62.096 63.200 -0.536 0.000 0.808 179 S HN 0.363 nan 8.310 nan 0.000 0.478 180 G N -0.271 108.451 108.800 -0.129 0.000 2.712 180 G HA2 0.378 4.346 3.960 0.014 0.000 0.212 180 G HA3 0.378 4.346 3.960 0.014 0.000 0.212 180 G C 0.853 175.708 174.900 -0.075 0.000 1.142 180 G CA 0.550 45.587 45.100 -0.104 0.000 0.789 180 G HN 0.763 nan 8.290 nan 0.000 0.535 181 G N -0.627 108.141 108.800 -0.053 0.000 2.370 181 G HA2 -0.150 3.818 3.960 0.014 0.000 0.174 181 G HA3 -0.150 3.818 3.960 0.014 0.000 0.174 181 G C 0.181 175.077 174.900 -0.006 0.000 1.002 181 G CA -0.389 44.694 45.100 -0.030 0.000 0.730 181 G HN 0.158 nan 8.290 nan 0.000 0.497 182 I N 2.173 122.745 120.570 0.002 0.000 2.692 182 I HA 0.162 4.341 4.170 0.014 0.000 0.284 182 I C 0.982 177.168 176.117 0.114 0.000 1.159 182 I CA 0.180 61.489 61.300 0.015 0.000 1.423 182 I CB 0.703 38.669 38.000 -0.057 0.000 1.380 182 I HN 0.087 nan 8.210 nan 0.000 0.580 183 D N 5.131 125.573 120.400 0.071 0.000 2.149 183 D HA 0.071 4.719 4.640 0.014 0.000 0.206 183 D C 0.418 176.835 176.300 0.195 0.000 0.967 183 D CA 1.216 55.272 54.000 0.094 0.000 0.848 183 D CB 0.498 41.314 40.800 0.027 0.000 0.998 183 D HN 0.312 nan 8.370 nan 0.000 0.474 184 L N 1.845 123.141 121.223 0.122 0.000 2.372 184 L HA 0.288 4.637 4.340 0.014 0.000 0.273 184 L C -0.639 176.230 176.870 -0.003 0.000 0.989 184 L CA -0.898 54.004 54.840 0.103 0.000 0.841 184 L CB 2.406 44.416 42.059 -0.080 0.000 1.225 184 L HN -0.090 nan 8.230 nan 0.000 0.414 185 L N 4.372 125.591 121.223 -0.006 0.000 2.426 185 L HA 0.312 4.660 4.340 0.014 0.000 0.271 185 L C -0.135 176.699 176.870 -0.060 0.000 1.169 185 L CA 0.547 55.179 54.840 -0.347 0.000 0.836 185 L CB 0.618 42.139 42.059 -0.895 0.000 1.112 185 L HN 0.568 nan 8.230 nan 0.000 0.465 186 K N 3.097 123.441 120.400 -0.094 0.000 2.471 186 K HA 0.345 4.674 4.320 0.014 0.000 0.252 186 K C -1.336 175.330 176.600 0.110 0.000 0.938 186 K CA -0.732 55.566 56.287 0.018 0.000 0.796 186 K CB 1.082 33.535 32.500 -0.077 0.000 1.161 186 K HN 0.602 nan 8.250 nan 0.000 0.425 187 D N 2.410 122.961 120.400 0.251 0.000 2.341 187 D HA 0.024 4.673 4.640 0.014 0.000 0.245 187 D C -0.403 176.028 176.300 0.219 0.000 1.106 187 D CA 0.116 54.295 54.000 0.297 0.000 0.905 187 D CB 1.183 42.232 40.800 0.416 0.000 1.202 187 D HN 0.545 nan 8.370 nan 0.000 0.426 188 D N 0.372 120.892 120.400 0.200 0.000 2.382 188 D HA -0.075 4.573 4.640 0.014 0.000 0.240 188 D C 1.528 177.933 176.300 0.176 0.000 1.146 188 D CA -0.168 53.943 54.000 0.186 0.000 0.897 188 D CB 0.818 41.726 40.800 0.180 0.000 1.197 188 D HN 0.289 nan 8.370 nan 0.000 0.432 189 E N 2.476 122.677 120.200 0.001 0.000 2.209 189 E HA -0.264 4.094 4.350 0.014 0.000 0.196 189 E C 0.483 177.078 176.600 -0.007 0.000 0.993 189 E CA 1.105 57.395 56.400 -0.183 0.000 0.819 189 E CB -0.241 29.022 29.700 -0.728 0.000 0.745 189 E HN 0.424 nan 8.360 nan 0.000 0.477 190 N N 0.138 118.901 118.700 0.104 0.000 2.446 190 N HA 0.001 4.749 4.740 0.014 0.000 0.179 190 N C -0.289 175.440 175.510 0.366 0.000 1.054 190 N CA 0.181 53.347 53.050 0.193 0.000 0.905 190 N CB -0.214 38.394 38.487 0.201 0.000 0.973 190 N HN 0.162 nan 8.380 nan 0.000 0.448 191 F N 2.134 122.219 119.950 0.225 0.000 2.377 191 F HA 0.186 4.722 4.527 0.014 0.000 0.360 191 F C 1.385 177.289 175.800 0.173 0.000 1.147 191 F CA -0.314 57.902 58.000 0.360 0.000 1.170 191 F CB 0.443 39.613 39.000 0.284 0.000 1.339 191 F HN -0.060 nan 8.300 nan 0.000 0.552 192 T N 0.179 114.534 114.554 -0.332 0.000 3.499 192 T HA 0.296 4.654 4.350 0.014 0.000 0.227 192 T C 0.232 174.557 174.700 -0.624 0.000 0.946 192 T CA -0.072 61.789 62.100 -0.399 0.000 1.368 192 T CB 0.261 68.920 68.868 -0.348 0.000 1.227 192 T HN 0.346 nan 8.240 nan 0.000 0.398 193 S N 0.136 115.190 115.700 -1.077 0.000 2.603 193 S HA 0.682 5.160 4.470 0.014 0.000 0.274 193 S C -2.073 171.780 174.600 -1.244 0.000 1.168 193 S CA -0.931 56.763 58.200 -0.844 0.000 0.963 193 S CB 0.509 63.488 63.200 -0.367 0.000 1.078 193 S HN 0.374 nan 8.310 nan 0.000 0.477 194 F N 3.192 122.855 119.950 -0.478 0.000 2.640 194 F HA 0.513 5.049 4.527 0.014 0.000 0.324 194 F C -1.736 173.741 175.800 -0.538 0.000 1.077 194 F CA -2.087 55.542 58.000 -0.618 0.000 0.965 194 F CB 1.027 39.315 39.000 -1.188 0.000 1.351 194 F HN 0.289 nan 8.300 nan 0.000 0.487 195 P HA -0.187 nan 4.420 nan 0.000 0.216 195 P C 1.148 178.424 177.300 -0.040 0.000 1.150 195 P CA 1.762 64.813 63.100 -0.082 0.000 0.843 195 P CB -0.156 31.573 31.700 0.050 0.000 0.787 196 F N -3.633 116.390 119.950 0.121 0.000 2.743 196 F HA 0.314 4.850 4.527 0.014 0.000 0.297 196 F C 0.605 176.481 175.800 0.128 0.000 1.131 196 F CA -0.049 58.013 58.000 0.103 0.000 1.426 196 F CB -0.625 38.423 39.000 0.080 0.000 1.116 196 F HN -0.209 nan 8.300 nan 0.000 0.583 197 N N 1.490 120.096 118.700 -0.157 0.000 2.722 197 N HA 0.174 4.923 4.740 0.014 0.000 0.242 197 N C -1.165 174.251 175.510 -0.157 0.000 1.398 197 N CA -0.199 52.833 53.050 -0.030 0.000 0.755 197 N CB 0.688 39.239 38.487 0.108 0.000 1.268 197 N HN 0.170 nan 8.380 nan 0.000 0.522 198 R N 1.114 121.557 120.500 -0.096 0.000 2.442 198 R HA 0.094 4.443 4.340 0.014 0.000 0.291 198 R C 1.231 177.495 176.300 -0.061 0.000 1.069 198 R CA -0.251 55.797 56.100 -0.087 0.000 1.022 198 R CB 0.749 31.030 30.300 -0.032 0.000 0.976 198 R HN 0.347 nan 8.270 nan 0.000 0.443 199 F N 2.590 122.444 119.950 -0.160 0.000 2.063 199 F HA -0.301 4.235 4.527 0.014 0.000 0.298 199 F C 2.144 177.933 175.800 -0.018 0.000 1.109 199 F CA 2.192 60.126 58.000 -0.111 0.000 1.212 199 F CB 0.066 38.985 39.000 -0.135 0.000 0.973 199 F HN 0.662 nan 8.300 nan 0.000 0.480 200 E N -0.278 120.016 120.200 0.157 0.000 2.150 200 E HA -0.206 4.152 4.350 0.014 0.000 0.193 200 E C 2.027 178.642 176.600 0.025 0.000 0.985 200 E CA 1.302 57.769 56.400 0.110 0.000 0.814 200 E CB -0.099 29.680 29.700 0.132 0.000 0.752 200 E HN 0.598 nan 8.360 nan 0.000 0.466 201 E N 0.038 120.244 120.200 0.010 0.000 2.072 201 E HA -0.179 4.179 4.350 0.014 0.000 0.191 201 E C 2.170 178.777 176.600 0.011 0.000 0.985 201 E CA 0.617 57.030 56.400 0.020 0.000 0.801 201 E CB -0.045 29.672 29.700 0.029 0.000 0.750 201 E HN 0.103 nan 8.360 nan 0.000 0.452 202 R N 1.032 121.501 120.500 -0.051 0.000 2.073 202 R HA -0.151 4.197 4.340 0.014 0.000 0.234 202 R C 2.593 178.895 176.300 0.004 0.000 1.134 202 R CA 1.539 57.618 56.100 -0.036 0.000 0.952 202 R CB -0.364 29.859 30.300 -0.129 0.000 0.850 202 R HN 0.221 nan 8.270 nan 0.000 0.433 203 V N -0.200 119.656 119.914 -0.097 0.000 2.287 203 V HA -0.242 3.887 4.120 0.014 0.000 0.248 203 V C 2.068 178.319 176.094 0.262 0.000 1.053 203 V CA 1.860 64.252 62.300 0.154 0.000 1.027 203 V CB -0.606 31.281 31.823 0.106 0.000 0.646 203 V HN 0.323 nan 8.190 nan 0.000 0.447 204 R N 0.402 120.985 120.500 0.138 0.000 2.083 204 R HA -0.193 4.156 4.340 0.014 0.000 0.237 204 R C 2.507 178.893 176.300 0.143 0.000 1.137 204 R CA 2.192 58.371 56.100 0.132 0.000 0.951 204 R CB -0.484 29.866 30.300 0.084 0.000 0.851 204 R HN 0.538 nan 8.270 nan 0.000 0.434 205 K N 0.669 121.140 120.400 0.119 0.000 2.031 205 K HA -0.023 4.306 4.320 0.014 0.000 0.205 205 K C 1.866 178.536 176.600 0.115 0.000 1.049 205 K CA 1.080 57.431 56.287 0.105 0.000 0.939 205 K CB -0.174 32.380 32.500 0.090 0.000 0.717 205 K HN 0.009 nan 8.250 nan 0.000 0.438 206 L N 0.235 121.524 121.223 0.108 0.000 2.217 206 L HA -0.106 4.243 4.340 0.014 0.000 0.211 206 L C 1.925 178.797 176.870 0.005 0.000 1.107 206 L CA 1.591 56.456 54.840 0.043 0.000 0.783 206 L CB -0.774 41.253 42.059 -0.053 0.000 0.919 206 L HN 0.260 nan 8.230 nan 0.000 0.442 207 Y N -0.004 120.402 120.300 0.176 0.000 2.395 207 Y HA -0.089 4.469 4.550 0.014 0.000 0.293 207 Y C 2.716 178.644 175.900 0.046 0.000 1.123 207 Y CA 0.660 58.824 58.100 0.107 0.000 1.227 207 Y CB -0.126 38.392 38.460 0.097 0.000 1.012 207 Y HN 0.103 nan 8.280 nan 0.000 0.552 208 R N -0.591 120.011 120.500 0.169 0.000 2.075 208 R HA -0.128 4.220 4.340 0.014 0.000 0.232 208 R C 2.126 178.475 176.300 0.081 0.000 1.126 208 R CA 1.579 57.741 56.100 0.104 0.000 0.963 208 R CB -0.773 29.581 30.300 0.089 0.000 0.858 208 R HN 0.172 nan 8.270 nan 0.000 0.435 209 V N 1.430 121.410 119.914 0.109 0.000 2.295 209 V HA -0.261 3.867 4.120 0.014 0.000 0.246 209 V C 2.599 178.748 176.094 0.093 0.000 1.049 209 V CA 1.649 64.050 62.300 0.169 0.000 1.024 209 V CB -0.636 31.346 31.823 0.264 0.000 0.648 209 V HN 0.304 nan 8.190 nan 0.000 0.447 210 R N 0.569 121.010 120.500 -0.097 0.000 2.094 210 R HA -0.220 4.129 4.340 0.014 0.000 0.239 210 R C 1.985 178.093 176.300 -0.321 0.000 1.137 210 R CA 2.476 58.207 56.100 -0.614 0.000 0.943 210 R CB -0.938 28.984 30.300 -0.629 0.000 0.850 210 R HN 0.520 nan 8.270 nan 0.000 0.433 211 D N -0.136 120.193 120.400 -0.119 0.000 2.144 211 D HA -0.157 4.491 4.640 0.014 0.000 0.199 211 D C 1.985 178.260 176.300 -0.042 0.000 0.984 211 D CA 0.815 54.776 54.000 -0.065 0.000 0.834 211 D CB -0.316 40.481 40.800 -0.004 0.000 0.955 211 D HN 0.295 nan 8.370 nan 0.000 0.465 212 R N 0.788 121.289 120.500 0.002 0.000 2.081 212 R HA -0.104 4.245 4.340 0.014 0.000 0.235 212 R C 2.009 178.333 176.300 0.041 0.000 1.131 212 R CA 0.960 57.089 56.100 0.048 0.000 0.960 212 R CB -0.161 30.204 30.300 0.108 0.000 0.856 212 R HN 0.028 nan 8.270 nan 0.000 0.436 213 V N 1.341 121.255 119.914 -0.001 0.000 2.427 213 V HA -0.191 3.937 4.120 0.014 0.000 0.248 213 V C 2.069 178.095 176.094 -0.113 0.000 1.051 213 V CA 1.878 64.133 62.300 -0.074 0.000 1.048 213 V CB -0.455 31.280 31.823 -0.147 0.000 0.666 213 V HN 0.409 nan 8.190 nan 0.000 0.456 214 E N 0.503 120.616 120.200 -0.146 0.000 2.058 214 E HA -0.240 4.118 4.350 0.014 0.000 0.194 214 E C 2.365 178.929 176.600 -0.061 0.000 0.997 214 E CA 1.462 57.793 56.400 -0.115 0.000 0.801 214 E CB -0.353 29.276 29.700 -0.119 0.000 0.746 214 E HN 0.597 nan 8.360 nan 0.000 0.450 215 A N 1.251 124.049 122.820 -0.038 0.000 1.933 215 A HA -0.240 4.088 4.320 0.014 0.000 0.218 215 A C 1.894 179.472 177.584 -0.009 0.000 1.175 215 A CA 1.567 53.595 52.037 -0.015 0.000 0.628 215 A CB -0.370 18.629 19.000 -0.001 0.000 0.814 215 A HN 0.180 nan 8.150 nan 0.000 0.444 216 E N -1.006 119.191 120.200 -0.005 0.000 2.158 216 E HA -0.089 4.269 4.350 0.014 0.000 0.191 216 E C 2.004 178.594 176.600 -0.018 0.000 0.982 216 E CA 1.457 57.858 56.400 0.002 0.000 0.823 216 E CB -0.074 29.643 29.700 0.029 0.000 0.766 216 E HN 0.827 nan 8.360 nan 0.000 0.468 217 T N -3.673 110.858 114.554 -0.038 0.000 3.014 217 T HA 0.237 4.596 4.350 0.014 0.000 0.250 217 T C 1.641 176.320 174.700 -0.034 0.000 1.060 217 T CA 0.340 62.414 62.100 -0.043 0.000 1.040 217 T CB 0.655 69.485 68.868 -0.063 0.000 0.971 217 T HN 0.228 nan 8.240 nan 0.000 0.497 218 G N 1.444 110.225 108.800 -0.032 0.000 2.166 218 G HA2 -0.254 3.715 3.960 0.014 0.000 0.260 218 G HA3 -0.254 3.715 3.960 0.014 0.000 0.260 218 G C -0.253 174.629 174.900 -0.029 0.000 0.986 218 G CA 0.466 45.551 45.100 -0.025 0.000 0.683 218 G HN 0.680 nan 8.290 nan 0.000 0.527 219 E N 0.056 120.231 120.200 -0.043 0.000 2.227 219 E HA 0.515 4.873 4.350 0.014 0.000 0.268 219 E C -0.237 176.324 176.600 -0.064 0.000 0.907 219 E CA -0.648 55.726 56.400 -0.043 0.000 0.786 219 E CB 1.285 30.961 29.700 -0.041 0.000 1.191 219 E HN 0.079 nan 8.360 nan 0.000 0.411 220 T N 3.419 117.949 114.554 -0.040 0.000 2.870 220 T HA 0.167 4.525 4.350 0.014 0.000 0.300 220 T C -0.177 174.474 174.700 -0.081 0.000 0.989 220 T CA -0.268 61.808 62.100 -0.041 0.000 1.139 220 T CB 0.276 69.160 68.868 0.028 0.000 0.920 220 T HN 0.108 nan 8.240 nan 0.000 0.537 221 K N 3.082 123.370 120.400 -0.188 0.000 2.318 221 K HA 0.621 4.950 4.320 0.014 0.000 0.249 221 K C -0.145 176.332 176.600 -0.206 0.000 0.942 221 K CA -0.844 55.234 56.287 -0.347 0.000 0.808 221 K CB 2.490 34.417 32.500 -0.956 0.000 1.189 221 K HN 0.497 nan 8.250 nan 0.000 0.428 222 E N 0.646 120.868 120.200 0.036 0.000 2.450 222 E HA 0.410 4.769 4.350 0.014 0.000 0.272 222 E C -1.488 175.400 176.600 0.480 0.000 0.967 222 E CA -0.684 55.885 56.400 0.283 0.000 0.818 222 E CB 2.032 32.016 29.700 0.473 0.000 1.401 222 E HN 0.360 nan 8.360 nan 0.000 0.450 223 Y N 1.314 121.781 120.300 0.278 0.000 2.307 223 Y HA 0.329 4.887 4.550 0.014 0.000 0.323 223 Y C -1.190 174.781 175.900 0.119 0.000 1.100 223 Y CA -0.997 57.231 58.100 0.213 0.000 1.140 223 Y CB 0.373 38.935 38.460 0.170 0.000 1.159 223 Y HN 0.372 nan 8.280 nan 0.000 0.436 224 L N 8.235 129.537 121.223 0.130 0.000 2.399 224 L HA 0.335 4.683 4.340 0.014 0.000 0.257 224 L C 0.345 177.151 176.870 -0.106 0.000 1.236 224 L CA -0.064 54.715 54.840 -0.102 0.000 1.144 224 L CB -0.017 41.846 42.059 -0.328 0.000 1.379 224 L HN 0.544 nan 8.230 nan 0.000 0.414 225 I N 2.094 122.474 120.570 -0.317 0.000 2.371 225 I HA 0.073 4.251 4.170 0.014 0.000 0.290 225 I C 0.597 176.724 176.117 0.016 0.000 1.028 225 I CA -0.047 60.982 61.300 -0.451 0.000 1.345 225 I CB 0.843 38.382 38.000 -0.768 0.000 1.407 225 I HN 0.538 nan 8.210 nan 0.000 0.501 226 N N 7.388 126.173 118.700 0.142 0.000 2.402 226 N HA 0.147 4.895 4.740 0.014 0.000 0.259 226 N C 0.981 176.589 175.510 0.163 0.000 1.167 226 N CA -0.303 52.851 53.050 0.173 0.000 0.949 226 N CB 0.500 39.103 38.487 0.194 0.000 1.212 226 N HN 0.694 nan 8.380 nan 0.000 0.493 227 I N 0.116 120.713 120.570 0.045 0.000 3.883 227 I HA 0.187 4.365 4.170 0.014 0.000 0.326 227 I C 0.082 176.106 176.117 -0.156 0.000 1.283 227 I CA -0.354 60.840 61.300 -0.176 0.000 1.161 227 I CB 0.050 37.959 38.000 -0.153 0.000 1.012 227 I HN 0.164 nan 8.210 nan 0.000 0.421 228 T N 2.643 117.159 114.554 -0.064 0.000 2.933 228 T HA 0.453 4.811 4.350 0.014 0.000 0.306 228 T C 0.411 175.049 174.700 -0.103 0.000 1.045 228 T CA 0.802 62.869 62.100 -0.054 0.000 1.143 228 T CB 0.667 69.523 68.868 -0.019 0.000 1.003 228 T HN 0.768 nan 8.240 nan 0.000 0.540 229 G N 3.220 111.969 108.800 -0.085 0.000 2.320 229 G HA2 0.461 4.430 3.960 0.014 0.000 0.296 229 G HA3 0.461 4.430 3.960 0.014 0.000 0.296 229 G C -3.290 171.574 174.900 -0.061 0.000 1.306 229 G CA -1.174 43.870 45.100 -0.095 0.000 0.836 229 G HN 0.488 nan 8.290 nan 0.000 0.517 230 P HA 0.173 nan 4.420 nan 0.000 0.264 230 P C 1.496 178.777 177.300 -0.031 0.000 1.179 230 P CA -0.177 62.900 63.100 -0.039 0.000 0.763 230 P CB 0.768 32.441 31.700 -0.045 0.000 0.806 231 V N 2.730 122.640 119.914 -0.007 0.000 2.332 231 V HA -0.328 3.800 4.120 0.014 0.000 0.248 231 V C 2.015 178.129 176.094 0.034 0.000 1.055 231 V CA 2.453 64.771 62.300 0.030 0.000 1.038 231 V CB -1.911 29.946 31.823 0.056 0.000 0.651 231 V HN 0.641 nan 8.190 nan 0.000 0.450 232 N N 1.171 119.872 118.700 0.001 0.000 2.120 232 N HA -0.192 4.556 4.740 0.014 0.000 0.188 232 N C 1.757 177.253 175.510 -0.024 0.000 1.024 232 N CA 1.697 54.748 53.050 0.001 0.000 0.852 232 N CB -0.389 38.086 38.487 -0.020 0.000 1.003 232 N HN 0.355 nan 8.380 nan 0.000 0.424 233 I N 1.032 121.568 120.570 -0.056 0.000 2.226 233 I HA -0.183 3.995 4.170 0.014 0.000 0.245 233 I C 2.400 178.430 176.117 -0.146 0.000 1.100 233 I CA 1.259 62.495 61.300 -0.107 0.000 1.374 233 I CB -1.143 36.780 38.000 -0.129 0.000 1.057 233 I HN 0.343 nan 8.210 nan 0.000 0.413 234 M N 0.015 119.548 119.600 -0.111 0.000 2.117 234 M HA -0.240 4.248 4.480 0.014 0.000 0.262 234 M C 2.246 178.491 176.300 -0.092 0.000 1.065 234 M CA 1.738 56.965 55.300 -0.122 0.000 1.114 234 M CB -0.616 31.955 32.600 -0.050 0.000 1.361 234 M HN 0.289 nan 8.290 nan 0.000 0.408 235 E N 1.040 121.227 120.200 -0.022 0.000 2.051 235 E HA -0.214 4.144 4.350 0.014 0.000 0.192 235 E C 1.854 178.436 176.600 -0.032 0.000 0.991 235 E CA 1.483 57.885 56.400 0.002 0.000 0.799 235 E CB 0.093 29.852 29.700 0.099 0.000 0.748 235 E HN 0.409 nan 8.360 nan 0.000 0.449 236 K N -0.004 120.368 120.400 -0.047 0.000 2.097 236 K HA -0.130 4.198 4.320 0.014 0.000 0.206 236 K C 2.387 178.938 176.600 -0.080 0.000 1.049 236 K CA 1.437 57.694 56.287 -0.051 0.000 0.933 236 K CB -0.055 32.414 32.500 -0.052 0.000 0.717 236 K HN 0.076 nan 8.250 nan 0.000 0.442 237 R N 0.146 120.530 120.500 -0.193 0.000 2.090 237 R HA -0.012 4.337 4.340 0.014 0.000 0.228 237 R C 2.391 178.638 176.300 -0.090 0.000 1.110 237 R CA 1.018 56.919 56.100 -0.332 0.000 0.973 237 R CB -0.265 29.460 30.300 -0.959 0.000 0.869 237 R HN 0.164 nan 8.270 nan 0.000 0.440 238 A N 1.520 124.293 122.820 -0.079 0.000 1.908 238 A HA -0.227 4.101 4.320 0.014 0.000 0.218 238 A C 1.878 179.464 177.584 0.003 0.000 1.181 238 A CA 1.562 53.593 52.037 -0.009 0.000 0.627 238 A CB -0.373 18.615 19.000 -0.020 0.000 0.818 238 A HN 0.332 nan 8.150 nan 0.000 0.445 239 E N -0.729 119.466 120.200 -0.008 0.000 2.110 239 E HA -0.178 4.180 4.350 0.014 0.000 0.193 239 E C 2.066 178.673 176.600 0.010 0.000 0.988 239 E CA 1.465 57.863 56.400 -0.003 0.000 0.804 239 E CB -0.282 29.416 29.700 -0.003 0.000 0.745 239 E HN 0.692 nan 8.360 nan 0.000 0.458 240 M N 0.225 119.853 119.600 0.048 0.000 2.159 240 M HA -0.156 4.333 4.480 0.014 0.000 0.263 240 M C 2.358 178.686 176.300 0.047 0.000 1.063 240 M CA 1.021 56.371 55.300 0.084 0.000 1.110 240 M CB -0.109 32.606 32.600 0.192 0.000 1.374 240 M HN -0.005 nan 8.290 nan 0.000 0.411 241 V N 0.386 120.342 119.914 0.070 0.000 2.261 241 V HA -0.257 3.872 4.120 0.014 0.000 0.246 241 V C 2.650 178.628 176.094 -0.193 0.000 1.047 241 V CA 2.097 64.363 62.300 -0.056 0.000 1.015 241 V CB -1.206 30.666 31.823 0.082 0.000 0.642 241 V HN 0.526 nan 8.190 nan 0.000 0.446 242 A N 0.033 122.794 122.820 -0.099 0.000 1.902 242 A HA -0.295 4.034 4.320 0.014 0.000 0.217 242 A C 2.031 179.546 177.584 -0.115 0.000 1.181 242 A CA 2.406 54.379 52.037 -0.107 0.000 0.623 242 A CB -0.921 18.044 19.000 -0.058 0.000 0.818 242 A HN 0.621 nan 8.150 nan 0.000 0.443 243 N N -0.800 117.849 118.700 -0.085 0.000 2.223 243 N HA -0.150 4.599 4.740 0.014 0.000 0.185 243 N C 1.519 176.973 175.510 -0.093 0.000 1.016 243 N CA 1.379 54.389 53.050 -0.067 0.000 0.863 243 N CB -0.093 38.375 38.487 -0.032 0.000 0.983 243 N HN 0.472 nan 8.380 nan 0.000 0.429 244 E N -1.144 118.958 120.200 -0.164 0.000 2.502 244 E HA 0.161 4.519 4.350 0.014 0.000 0.194 244 E C 0.837 177.282 176.600 -0.260 0.000 1.062 244 E CA 0.459 56.737 56.400 -0.203 0.000 0.867 244 E CB -0.039 29.509 29.700 -0.254 0.000 0.888 244 E HN 0.356 nan 8.360 nan 0.000 0.510 245 G N -1.039 107.608 108.800 -0.254 0.000 2.179 245 G HA2 -0.182 3.786 3.960 0.014 0.000 0.220 245 G HA3 -0.182 3.786 3.960 0.014 0.000 0.220 245 G C 0.543 175.298 174.900 -0.243 0.000 0.990 245 G CA -0.166 44.816 45.100 -0.196 0.000 0.646 245 G HN 0.544 nan 8.290 nan 0.000 0.517 246 G N -0.586 107.965 108.800 -0.415 0.000 2.527 246 G HA2 0.495 4.464 3.960 0.014 0.000 0.248 246 G HA3 0.495 4.464 3.960 0.014 0.000 0.248 246 G C 0.515 175.312 174.900 -0.172 0.000 1.231 246 G CA 0.162 45.116 45.100 -0.243 0.000 0.838 246 G HN 0.405 nan 8.290 nan 0.000 0.570 247 Q N -0.096 119.602 119.800 -0.169 0.000 2.171 247 Q HA 0.208 4.557 4.340 0.014 0.000 0.218 247 Q C -0.998 174.791 176.000 -0.352 0.000 0.822 247 Q CA 0.123 55.650 55.803 -0.461 0.000 0.987 247 Q CB 1.104 29.165 28.738 -1.128 0.000 1.144 247 Q HN 0.647 nan 8.270 nan 0.000 0.494 248 Y N 0.234 120.501 120.300 -0.055 0.000 2.492 248 Y HA 0.464 5.022 4.550 0.014 0.000 0.346 248 Y C -0.425 175.527 175.900 0.088 0.000 0.997 248 Y CA -1.335 56.802 58.100 0.061 0.000 1.025 248 Y CB 2.042 40.588 38.460 0.143 0.000 1.263 248 Y HN -0.174 nan 8.280 nan 0.000 0.454 249 V N 1.126 121.224 119.914 0.306 0.000 2.914 249 V HA 0.670 4.798 4.120 0.014 0.000 0.314 249 V C -0.833 175.408 176.094 0.245 0.000 1.084 249 V CA -1.110 61.318 62.300 0.213 0.000 0.963 249 V CB 2.018 33.929 31.823 0.147 0.000 1.025 249 V HN 0.854 nan 8.190 nan 0.000 0.432 250 M N 4.164 123.879 119.600 0.192 0.000 2.268 250 M HA 0.741 5.229 4.480 0.014 0.000 0.344 250 M C -1.776 174.643 176.300 0.197 0.000 1.106 250 M CA -0.457 54.988 55.300 0.242 0.000 1.010 250 M CB 1.402 34.119 32.600 0.195 0.000 1.649 250 M HN 0.769 nan 8.290 nan 0.000 0.443 251 I N 3.632 124.332 120.570 0.217 0.000 2.498 251 I HA 0.274 4.452 4.170 0.014 0.000 0.290 251 I C -1.017 175.201 176.117 0.168 0.000 1.032 251 I CA -0.940 60.447 61.300 0.146 0.000 1.073 251 I CB 2.157 40.224 38.000 0.112 0.000 1.251 251 I HN 0.614 nan 8.210 nan 0.000 0.426 252 D N 6.816 127.283 120.400 0.113 0.000 2.416 252 D HA 0.124 4.772 4.640 0.014 0.000 0.240 252 D C 1.374 177.702 176.300 0.046 0.000 1.250 252 D CA 0.098 54.154 54.000 0.093 0.000 0.967 252 D CB 0.634 41.438 40.800 0.007 0.000 1.059 252 D HN 0.523 nan 8.370 nan 0.000 0.512 253 I N -1.189 119.407 120.570 0.044 0.000 2.617 253 I HA -0.141 4.038 4.170 0.014 0.000 0.256 253 I C 1.393 177.398 176.117 -0.186 0.000 1.167 253 I CA 0.434 61.696 61.300 -0.064 0.000 1.469 253 I CB 0.051 38.010 38.000 -0.068 0.000 1.098 253 I HN -0.004 nan 8.210 nan 0.000 0.436 254 V N 1.218 121.075 119.914 -0.095 0.000 2.346 254 V HA -0.135 3.993 4.120 0.014 0.000 0.244 254 V C 2.677 178.745 176.094 -0.043 0.000 1.037 254 V CA 1.505 63.756 62.300 -0.081 0.000 1.029 254 V CB -0.210 31.660 31.823 0.078 0.000 0.663 254 V HN 0.339 nan 8.190 nan 0.000 0.454 255 V N 0.599 120.508 119.914 -0.009 0.000 2.295 255 V HA -0.241 3.887 4.120 0.014 0.000 0.246 255 V C 2.733 178.812 176.094 -0.025 0.000 1.049 255 V CA 2.098 64.396 62.300 -0.004 0.000 1.024 255 V CB -1.163 30.659 31.823 -0.002 0.000 0.648 255 V HN 0.538 nan 8.190 nan 0.000 0.447 256 A N -0.811 121.986 122.820 -0.038 0.000 1.873 256 A HA 0.349 4.677 4.320 0.014 0.000 0.215 256 A C 1.466 179.017 177.584 -0.054 0.000 1.186 256 A CA 1.682 53.697 52.037 -0.035 0.000 0.616 256 A CB -0.799 18.188 19.000 -0.022 0.000 0.823 256 A HN 1.414 nan 8.150 nan 0.000 0.442 257 G N -4.221 104.495 108.800 -0.138 0.000 2.612 257 G HA2 -0.152 3.817 3.960 0.014 0.000 0.686 257 G HA3 -0.152 3.817 3.960 0.014 0.000 0.686 257 G C 0.098 174.905 174.900 -0.155 0.000 1.274 257 G CA -0.144 44.830 45.100 -0.210 0.000 0.849 257 G HN 0.473 nan 8.290 nan 0.000 0.595 258 W N 0.203 121.530 121.300 0.045 0.000 2.363 258 W HA 0.033 4.701 4.660 0.013 0.000 0.296 258 W C 2.994 179.537 176.519 0.040 0.000 1.212 258 W CA 1.516 58.870 57.345 0.015 0.000 1.260 258 W CB -0.190 29.237 29.460 -0.056 0.000 1.131 258 W HN 0.707 nan 8.180 nan 0.000 0.530 259 S N 0.453 116.307 115.700 0.256 0.000 2.356 259 S HA -0.197 4.281 4.470 0.014 0.000 0.223 259 S C 1.963 176.664 174.600 0.169 0.000 1.032 259 S CA 1.755 60.064 58.200 0.181 0.000 1.005 259 S CB -0.561 62.714 63.200 0.124 0.000 0.867 259 S HN 0.159 nan 8.310 nan 0.000 0.449 260 A N 1.389 124.292 122.820 0.138 0.000 1.930 260 A HA 0.137 4.466 4.320 0.014 0.000 0.217 260 A C 2.260 179.946 177.584 0.171 0.000 1.175 260 A CA 1.162 53.287 52.037 0.147 0.000 0.627 260 A CB -0.792 18.262 19.000 0.090 0.000 0.815 260 A HN 0.579 nan 8.150 nan 0.000 0.443 261 L N -0.549 120.767 121.223 0.155 0.000 2.046 261 L HA -0.246 4.102 4.340 0.014 0.000 0.208 261 L C 2.777 179.759 176.870 0.187 0.000 1.077 261 L CA 1.800 56.739 54.840 0.165 0.000 0.747 261 L CB -0.463 41.718 42.059 0.202 0.000 0.896 261 L HN 0.528 nan 8.230 nan 0.000 0.432 262 Q N -1.333 118.601 119.800 0.224 0.000 2.084 262 Q HA -0.274 4.074 4.340 0.014 0.000 0.202 262 Q C 2.011 178.112 176.000 0.169 0.000 0.978 262 Q CA 1.972 57.893 55.803 0.198 0.000 0.844 262 Q CB -0.265 28.591 28.738 0.197 0.000 0.898 262 Q HN 0.540 nan 8.270 nan 0.000 0.426 263 Y N 0.700 121.043 120.300 0.071 0.000 2.200 263 Y HA -0.163 4.396 4.550 0.014 0.000 0.290 263 Y C 2.052 177.978 175.900 0.044 0.000 1.137 263 Y CA 1.143 59.269 58.100 0.044 0.000 1.163 263 Y CB -0.038 38.441 38.460 0.032 0.000 0.988 263 Y HN 0.026 nan 8.280 nan 0.000 0.518 264 M N 0.031 119.587 119.600 -0.073 0.000 2.279 264 M HA -0.158 4.330 4.480 0.014 0.000 0.264 264 M C 2.194 178.427 176.300 -0.112 0.000 1.062 264 M CA 1.449 56.664 55.300 -0.141 0.000 1.099 264 M CB -1.061 31.544 32.600 0.007 0.000 1.394 264 M HN 0.244 nan 8.290 nan 0.000 0.426 265 R N 1.057 121.538 120.500 -0.032 0.000 2.120 265 R HA -0.114 4.235 4.340 0.014 0.000 0.234 265 R C 1.844 178.107 176.300 -0.061 0.000 1.123 265 R CA 1.403 57.504 56.100 0.001 0.000 0.975 265 R CB -0.206 30.134 30.300 0.066 0.000 0.866 265 R HN 0.272 nan 8.270 nan 0.000 0.446 266 E N -0.136 119.983 120.200 -0.136 0.000 2.072 266 E HA -0.096 4.263 4.350 0.014 0.000 0.190 266 E C 2.081 178.556 176.600 -0.209 0.000 0.982 266 E CA 1.313 57.618 56.400 -0.159 0.000 0.803 266 E CB -0.452 29.161 29.700 -0.146 0.000 0.755 266 E HN 0.206 nan 8.360 nan 0.000 0.453 267 V N 1.984 121.684 119.914 -0.357 0.000 2.255 267 V HA -0.284 3.845 4.120 0.014 0.000 0.247 267 V C 2.760 178.783 176.094 -0.118 0.000 1.051 267 V CA 2.501 64.642 62.300 -0.264 0.000 1.018 267 V CB -1.338 30.292 31.823 -0.321 0.000 0.641 267 V HN 0.453 nan 8.190 nan 0.000 0.445 268 T N -1.654 112.854 114.554 -0.078 0.000 2.915 268 T HA -0.214 4.144 4.350 0.014 0.000 0.269 268 T C 1.701 176.407 174.700 0.010 0.000 1.071 268 T CA 1.534 63.634 62.100 -0.001 0.000 1.132 268 T CB -0.315 68.587 68.868 0.057 0.000 0.878 268 T HN 0.451 nan 8.240 nan 0.000 0.479 269 E N 1.850 122.034 120.200 -0.027 0.000 2.118 269 E HA -0.156 4.203 4.350 0.014 0.000 0.195 269 E C 1.676 178.252 176.600 -0.041 0.000 0.992 269 E CA 1.502 57.876 56.400 -0.044 0.000 0.804 269 E CB -0.553 29.113 29.700 -0.056 0.000 0.741 269 E HN 0.494 nan 8.360 nan 0.000 0.458 270 D N -0.741 119.633 120.400 -0.043 0.000 2.234 270 D HA -0.018 4.631 4.640 0.014 0.000 0.205 270 D C 1.318 177.606 176.300 -0.020 0.000 0.962 270 D CA 0.649 54.629 54.000 -0.034 0.000 0.855 270 D CB 0.181 40.957 40.800 -0.039 0.000 0.951 270 D HN 0.286 nan 8.370 nan 0.000 0.500 271 L N -0.843 120.373 121.223 -0.011 0.000 2.693 271 L HA 0.277 4.626 4.340 0.014 0.000 0.235 271 L C 1.086 177.967 176.870 0.018 0.000 1.127 271 L CA 0.041 54.878 54.840 -0.005 0.000 0.914 271 L CB 0.360 42.411 42.059 -0.013 0.000 1.193 271 L HN -0.010 nan 8.230 nan 0.000 0.502 272 G N 1.543 110.381 108.800 0.062 0.000 2.246 272 G HA2 -0.273 3.695 3.960 0.014 0.000 0.273 272 G HA3 -0.273 3.695 3.960 0.014 0.000 0.273 272 G C -0.115 174.909 174.900 0.207 0.000 1.055 272 G CA 0.008 45.213 45.100 0.174 0.000 0.851 272 G HN 0.242 nan 8.290 nan 0.000 0.500 273 L N 0.142 121.485 121.223 0.199 0.000 2.307 273 L HA 0.737 5.085 4.340 0.014 0.000 0.284 273 L C 0.901 177.923 176.870 0.253 0.000 1.023 273 L CA -0.638 54.261 54.840 0.098 0.000 0.810 273 L CB 1.778 43.879 42.059 0.070 0.000 1.231 273 L HN 0.322 nan 8.230 nan 0.000 0.423 274 A N 4.767 127.584 122.820 -0.005 0.000 2.371 274 A HA 0.615 4.944 4.320 0.014 0.000 0.257 274 A C -0.296 177.454 177.584 0.277 0.000 1.089 274 A CA -0.229 51.897 52.037 0.150 0.000 0.794 274 A CB 0.193 19.073 19.000 -0.201 0.000 1.029 274 A HN 0.665 nan 8.150 nan 0.000 0.488 275 I N 1.473 122.237 120.570 0.323 0.000 2.339 275 I HA 0.201 4.380 4.170 0.014 0.000 0.290 275 I C -0.183 176.147 176.117 0.355 0.000 0.994 275 I CA -0.272 61.214 61.300 0.310 0.000 1.191 275 I CB 1.383 39.517 38.000 0.224 0.000 1.343 275 I HN 0.841 nan 8.210 nan 0.000 0.458 276 H N 5.990 125.226 119.070 0.277 0.000 2.556 276 H HA 0.639 5.204 4.556 0.014 0.000 0.310 276 H C -0.500 174.934 175.328 0.177 0.000 1.057 276 H CA -0.508 55.659 56.048 0.199 0.000 1.264 276 H CB 1.105 30.935 29.762 0.113 0.000 1.404 276 H HN 0.705 nan 8.280 nan 0.000 0.462 277 A N 5.618 128.359 122.820 -0.133 0.000 2.260 277 A HA 0.230 4.558 4.320 0.014 0.000 0.308 277 A C -0.771 176.861 177.584 0.081 0.000 1.254 277 A CA -0.592 51.469 52.037 0.040 0.000 0.874 277 A CB 0.137 19.166 19.000 0.048 0.000 1.153 277 A HN 0.874 nan 8.150 nan 0.000 0.527 278 H N 2.625 121.826 119.070 0.219 0.000 2.473 278 H HA 0.347 4.911 4.556 0.014 0.000 0.327 278 H C 0.782 176.189 175.328 0.133 0.000 1.105 278 H CA -0.423 55.800 56.048 0.291 0.000 1.280 278 H CB 1.119 31.038 29.762 0.262 0.000 1.450 278 H HN 0.775 nan 8.280 nan 0.000 0.492 279 R N 2.931 123.598 120.500 0.277 0.000 2.507 279 R HA 0.441 4.790 4.340 0.014 0.000 0.298 279 R C 0.200 176.693 176.300 0.320 0.000 0.999 279 R CA -0.413 55.806 56.100 0.198 0.000 1.082 279 R CB 0.177 30.459 30.300 -0.030 0.000 1.246 279 R HN 0.367 nan 8.270 nan 0.000 0.553 280 A N 1.702 124.798 122.820 0.459 0.000 2.603 280 A HA 0.065 4.393 4.320 0.014 0.000 0.235 280 A C 0.948 178.589 177.584 0.094 0.000 1.035 280 A CA 1.063 53.233 52.037 0.221 0.000 0.755 280 A CB -0.126 18.886 19.000 0.021 0.000 0.954 280 A HN 0.821 nan 8.150 nan 0.000 0.511 281 M N 0.233 119.829 119.600 -0.006 0.000 3.023 281 M HA -0.308 4.181 4.480 0.014 0.000 0.214 281 M C 1.055 177.186 176.300 -0.281 0.000 0.575 281 M CA 1.984 57.229 55.300 -0.093 0.000 0.820 281 M CB -2.057 30.541 32.600 -0.002 0.000 2.925 281 M HN 1.292 nan 8.290 nan 0.000 0.297 282 H N -0.383 118.511 119.070 -0.292 0.000 2.353 282 H HA 0.134 4.698 4.556 0.014 0.000 0.298 282 H C 1.696 176.580 175.328 -0.740 0.000 1.103 282 H CA 2.232 57.895 56.048 -0.640 0.000 1.293 282 H CB -0.743 28.835 29.762 -0.306 0.000 1.372 282 H HN 0.525 nan 8.280 nan 0.000 0.501 283 A N 1.039 123.114 122.820 -1.243 0.000 2.172 283 A HA 0.176 4.504 4.320 0.014 0.000 0.216 283 A C 2.561 179.900 177.584 -0.407 0.000 1.154 283 A CA 0.950 52.528 52.037 -0.766 0.000 0.701 283 A CB -1.060 17.535 19.000 -0.674 0.000 0.789 283 A HN 0.737 nan 8.150 nan 0.000 0.465 284 A N -0.291 122.297 122.820 -0.387 0.000 1.972 284 A HA 0.066 4.394 4.320 0.014 0.000 0.219 284 A C 1.641 179.213 177.584 -0.019 0.000 1.169 284 A CA 1.601 53.550 52.037 -0.146 0.000 0.635 284 A CB -0.597 18.379 19.000 -0.040 0.000 0.810 284 A HN 1.106 nan 8.150 nan 0.000 0.446 285 F N -2.592 117.336 119.950 -0.036 0.000 2.784 285 F HA 0.225 4.759 4.527 0.013 0.000 0.323 285 F C 1.571 177.369 175.800 -0.003 0.000 1.085 285 F CA 0.675 58.651 58.000 -0.040 0.000 1.196 285 F CB -0.515 38.429 39.000 -0.093 0.000 1.053 285 F HN 0.042 nan 8.300 nan 0.000 0.578 286 T N -2.597 111.888 114.554 -0.115 0.000 3.060 286 T HA 0.183 4.541 4.350 0.014 0.000 0.249 286 T C 1.749 176.480 174.700 0.053 0.000 1.079 286 T CA 0.370 62.504 62.100 0.056 0.000 1.013 286 T CB -0.097 68.844 68.868 0.122 0.000 0.975 286 T HN 0.392 nan 8.240 nan 0.000 0.518 287 R N 1.348 121.848 120.500 -0.000 0.000 2.112 287 R HA 0.168 4.516 4.340 0.014 0.000 0.216 287 R C 0.709 177.030 176.300 0.034 0.000 1.080 287 R CA 0.113 56.218 56.100 0.007 0.000 0.996 287 R CB -0.062 30.213 30.300 -0.042 0.000 0.902 287 R HN 0.263 nan 8.270 nan 0.000 0.449 288 N N 1.915 120.649 118.700 0.056 0.000 2.431 288 N HA 0.003 4.751 4.740 0.014 0.000 0.265 288 N C -1.887 173.672 175.510 0.082 0.000 1.184 288 N CA -1.623 51.474 53.050 0.079 0.000 0.943 288 N CB 1.552 40.114 38.487 0.124 0.000 1.080 288 N HN 0.086 nan 8.380 nan 0.000 0.477 289 P HA -0.042 nan 4.420 nan 0.000 0.230 289 P C 0.441 177.723 177.300 -0.030 0.000 1.158 289 P CA 0.953 64.052 63.100 -0.001 0.000 0.769 289 P CB 0.438 32.120 31.700 -0.030 0.000 0.807 290 R N -1.925 118.626 120.500 0.085 0.000 2.282 290 R HA 0.161 4.509 4.340 0.014 0.000 0.195 290 R C 0.745 177.304 176.300 0.433 0.000 0.909 290 R CA 0.180 56.413 56.100 0.221 0.000 1.039 290 R CB 0.248 30.708 30.300 0.266 0.000 1.015 290 R HN 0.319 nan 8.270 nan 0.000 0.513 291 H N -0.668 118.530 119.070 0.213 0.000 3.087 291 H HA 0.331 4.897 4.556 0.016 0.000 0.348 291 H C -0.415 175.008 175.328 0.158 0.000 1.092 291 H CA 0.583 56.769 56.048 0.230 0.000 1.285 291 H CB 1.965 31.833 29.762 0.177 0.000 1.875 291 H HN 0.307 nan 8.280 nan 0.000 0.512 292 G N 3.512 112.155 108.800 -0.263 0.000 2.295 292 G HA2 -0.043 3.925 3.960 0.014 0.000 0.195 292 G HA3 -0.043 3.925 3.960 0.014 0.000 0.195 292 G C -1.541 173.351 174.900 -0.013 0.000 1.269 292 G CA -0.302 44.624 45.100 -0.291 0.000 1.170 292 G HN 0.545 nan 8.290 nan 0.000 0.511 293 I N 1.609 122.260 120.570 0.135 0.000 2.545 293 I HA 0.478 4.657 4.170 0.014 0.000 0.292 293 I C 0.936 177.210 176.117 0.262 0.000 1.040 293 I CA -0.508 60.925 61.300 0.223 0.000 1.068 293 I CB 2.302 40.430 38.000 0.214 0.000 1.251 293 I HN 0.868 nan 8.210 nan 0.000 0.424 294 T N 1.507 116.166 114.554 0.175 0.000 2.868 294 T HA 0.138 4.496 4.350 0.014 0.000 0.292 294 T C 0.830 175.626 174.700 0.159 0.000 1.028 294 T CA -0.550 61.629 62.100 0.132 0.000 1.059 294 T CB 1.167 70.070 68.868 0.059 0.000 0.991 294 T HN 0.630 nan 8.240 nan 0.000 0.531 295 M N 1.370 121.038 119.600 0.113 0.000 2.213 295 M HA 0.048 4.537 4.480 0.014 0.000 0.263 295 M C 1.680 178.021 176.300 0.069 0.000 1.062 295 M CA 1.208 56.562 55.300 0.089 0.000 1.105 295 M CB -1.268 31.340 32.600 0.013 0.000 1.385 295 M HN 0.734 nan 8.290 nan 0.000 0.417 296 L N 0.263 121.495 121.223 0.015 0.000 2.046 296 L HA -0.018 4.330 4.340 0.014 0.000 0.208 296 L C 2.240 179.038 176.870 -0.121 0.000 1.077 296 L CA 2.274 57.064 54.840 -0.084 0.000 0.747 296 L CB -1.280 40.696 42.059 -0.139 0.000 0.896 296 L HN 0.308 nan 8.230 nan 0.000 0.432 297 A N -0.668 122.161 122.820 0.015 0.000 1.897 297 A HA -0.140 4.188 4.320 0.014 0.000 0.215 297 A C 2.354 180.152 177.584 0.357 0.000 1.181 297 A CA 1.683 53.818 52.037 0.163 0.000 0.620 297 A CB -0.937 18.190 19.000 0.211 0.000 0.821 297 A HN 0.508 nan 8.150 nan 0.000 0.443 298 L N -0.529 120.920 121.223 0.376 0.000 2.012 298 L HA -0.213 4.135 4.340 0.014 0.000 0.210 298 L C 2.902 180.016 176.870 0.406 0.000 1.073 298 L CA 1.504 56.653 54.840 0.515 0.000 0.748 298 L CB -0.335 42.014 42.059 0.483 0.000 0.891 298 L HN 0.415 nan 8.230 nan 0.000 0.431 299 A N -0.430 122.540 122.820 0.251 0.000 1.933 299 A HA -0.278 4.051 4.320 0.014 0.000 0.218 299 A C 2.331 180.099 177.584 0.306 0.000 1.175 299 A CA 2.026 54.209 52.037 0.245 0.000 0.628 299 A CB -0.473 18.645 19.000 0.197 0.000 0.814 299 A HN 0.477 nan 8.150 nan 0.000 0.444 300 K N -0.292 120.168 120.400 0.101 0.000 2.025 300 K HA -0.019 4.310 4.320 0.014 0.000 0.207 300 K C 2.184 178.949 176.600 0.274 0.000 1.049 300 K CA 1.190 57.482 56.287 0.009 0.000 0.933 300 K CB -0.390 31.710 32.500 -0.667 0.000 0.714 300 K HN 0.306 nan 8.250 nan 0.000 0.438 301 A N 1.166 124.161 122.820 0.292 0.000 1.892 301 A HA -0.189 4.139 4.320 0.014 0.000 0.218 301 A C 2.361 180.004 177.584 0.097 0.000 1.188 301 A CA 2.225 54.277 52.037 0.026 0.000 0.631 301 A CB -1.014 17.635 19.000 -0.584 0.000 0.822 301 A HN 0.528 nan 8.150 nan 0.000 0.447 302 A N -0.702 122.303 122.820 0.308 0.000 1.930 302 A HA -0.106 4.222 4.320 0.014 0.000 0.217 302 A C 2.229 179.976 177.584 0.272 0.000 1.175 302 A CA 1.645 53.904 52.037 0.369 0.000 0.627 302 A CB -0.445 18.777 19.000 0.370 0.000 0.815 302 A HN 0.578 nan 8.150 nan 0.000 0.443 303 R N -0.879 119.798 120.500 0.295 0.000 2.092 303 R HA -0.072 4.276 4.340 0.014 0.000 0.231 303 R C 2.192 178.638 176.300 0.243 0.000 1.119 303 R CA 1.697 57.961 56.100 0.272 0.000 0.970 303 R CB -0.306 30.194 30.300 0.333 0.000 0.864 303 R HN 0.592 nan 8.270 nan 0.000 0.440 304 M N 0.242 119.990 119.600 0.248 0.000 2.099 304 M HA -0.125 4.363 4.480 0.014 0.000 0.262 304 M C 1.919 178.279 176.300 0.099 0.000 1.067 304 M CA 1.670 57.003 55.300 0.056 0.000 1.124 304 M CB -0.049 32.484 32.600 -0.112 0.000 1.353 304 M HN 0.202 nan 8.290 nan 0.000 0.410 305 I N 0.172 120.826 120.570 0.139 0.000 2.127 305 I HA -0.180 3.999 4.170 0.014 0.000 0.241 305 I C 1.145 177.385 176.117 0.205 0.000 1.075 305 I CA 1.569 63.026 61.300 0.261 0.000 1.334 305 I CB -0.440 37.710 38.000 0.249 0.000 1.040 305 I HN 0.672 nan 8.210 nan 0.000 0.405 306 G N 1.020 109.930 108.800 0.182 0.000 2.511 306 G HA2 0.002 3.970 3.960 0.014 0.000 0.205 306 G HA3 0.002 3.970 3.960 0.014 0.000 0.205 306 G C -0.185 174.812 174.900 0.163 0.000 1.098 306 G CA -0.247 44.944 45.100 0.152 0.000 0.812 306 G HN 0.293 nan 8.290 nan 0.000 0.497 307 V N -1.992 118.028 119.914 0.176 0.000 2.775 307 V HA 0.541 4.670 4.120 0.014 0.000 0.299 307 V C 0.859 177.055 176.094 0.170 0.000 1.062 307 V CA 0.459 62.862 62.300 0.173 0.000 1.063 307 V CB 1.527 33.443 31.823 0.155 0.000 0.994 307 V HN 0.218 nan 8.190 nan 0.000 0.483 308 D N 2.339 122.864 120.400 0.208 0.000 2.346 308 D HA 0.076 4.724 4.640 0.014 0.000 0.206 308 D C 0.564 177.007 176.300 0.239 0.000 1.001 308 D CA 0.777 54.918 54.000 0.234 0.000 0.871 308 D CB 0.547 41.539 40.800 0.319 0.000 0.943 308 D HN 0.931 nan 8.370 nan 0.000 0.518 309 Q N 0.283 120.191 119.800 0.180 0.000 2.426 309 Q HA 0.608 4.957 4.340 0.014 0.000 0.278 309 Q C -1.513 174.408 176.000 -0.133 0.000 1.007 309 Q CA -0.729 55.134 55.803 0.099 0.000 0.850 309 Q CB 2.532 31.376 28.738 0.177 0.000 1.427 309 Q HN 0.023 nan 8.270 nan 0.000 0.391 310 I N 0.720 121.194 120.570 -0.161 0.000 2.775 310 I HA 0.319 4.497 4.170 0.014 0.000 0.295 310 I C -1.061 174.929 176.117 -0.211 0.000 1.287 310 I CA -0.834 60.340 61.300 -0.209 0.000 1.029 310 I CB 2.163 40.144 38.000 -0.031 0.000 1.282 310 I HN 0.796 nan 8.210 nan 0.000 0.426 311 H N 5.204 124.159 119.070 -0.193 0.000 2.964 311 H HA 0.129 4.693 4.556 0.014 0.000 0.328 311 H C 0.506 175.738 175.328 -0.160 0.000 1.030 311 H CA 0.992 56.935 56.048 -0.173 0.000 1.445 311 H CB 1.008 30.628 29.762 -0.237 0.000 1.449 311 H HN 0.692 nan 8.280 nan 0.000 0.581 312 T N -0.030 114.499 114.554 -0.042 0.000 2.975 312 T HA 0.372 4.731 4.350 0.014 0.000 0.261 312 T C 0.943 175.589 174.700 -0.090 0.000 0.984 312 T CA 0.117 62.171 62.100 -0.076 0.000 0.911 312 T CB 0.905 69.731 68.868 -0.069 0.000 1.127 312 T HN 0.913 nan 8.240 nan 0.000 0.514 313 G N 1.003 109.754 108.800 -0.082 0.000 2.541 313 G HA2 0.332 4.300 3.960 0.014 0.000 0.686 313 G HA3 0.332 4.300 3.960 0.014 0.000 0.686 313 G C -0.484 174.319 174.900 -0.162 0.000 1.286 313 G CA -0.280 44.772 45.100 -0.080 0.000 0.894 313 G HN 1.244 nan 8.290 nan 0.000 0.575 314 T N -2.621 111.864 114.554 -0.114 0.000 2.812 314 T HA 0.946 5.304 4.350 0.014 0.000 0.294 314 T C -0.233 174.489 174.700 0.037 0.000 1.159 314 T CA 0.247 62.252 62.100 -0.157 0.000 1.008 314 T CB 1.816 70.625 68.868 -0.097 0.000 1.289 314 T HN 2.443 nan 8.240 nan 0.000 0.514 315 A N 1.224 124.148 122.820 0.173 0.000 2.328 315 A HA 0.748 5.077 4.320 0.014 0.000 0.318 315 A C -0.493 177.188 177.584 0.162 0.000 1.347 315 A CA -0.558 51.644 52.037 0.275 0.000 0.842 315 A CB 0.048 19.350 19.000 0.504 0.000 1.148 315 A HN 0.896 nan 8.150 nan 0.000 0.499 316 V N 1.222 121.194 119.914 0.096 0.000 3.156 316 V HA 0.657 4.785 4.120 0.014 0.000 0.310 316 V C 1.479 177.606 176.094 0.055 0.000 1.234 316 V CA 0.047 62.380 62.300 0.054 0.000 1.065 316 V CB 1.736 33.581 31.823 0.038 0.000 1.088 316 V HN 0.793 nan 8.190 nan 0.000 0.451 317 G N -0.231 108.599 108.800 0.050 0.000 2.395 317 G HA2 -0.062 3.906 3.960 0.014 0.000 0.214 317 G HA3 -0.062 3.906 3.960 0.014 0.000 0.214 317 G C 0.885 175.814 174.900 0.049 0.000 1.177 317 G CA 0.254 45.383 45.100 0.048 0.000 0.794 317 G HN 0.654 nan 8.290 nan 0.000 0.532 318 K N -0.368 120.067 120.400 0.057 0.000 2.591 318 K HA 0.316 4.644 4.320 0.014 0.000 0.197 318 K C 0.834 177.463 176.600 0.048 0.000 1.026 318 K CA 0.123 56.442 56.287 0.054 0.000 1.127 318 K CB 0.177 32.719 32.500 0.070 0.000 0.871 318 K HN 0.199 nan 8.250 nan 0.000 0.507 319 M N -1.204 118.424 119.600 0.047 0.000 1.994 319 M HA 0.095 4.583 4.480 0.014 0.000 0.423 319 M C -0.885 175.445 176.300 0.049 0.000 0.883 319 M CA 0.134 55.459 55.300 0.042 0.000 1.153 319 M CB 0.459 33.080 32.600 0.036 0.000 2.374 319 M HN -0.004 nan 8.290 nan 0.000 0.832 320 A N 2.207 125.065 122.820 0.062 0.000 2.336 320 A HA 0.249 4.578 4.320 0.014 0.000 0.311 320 A C 0.899 178.530 177.584 0.078 0.000 0.919 320 A CA 1.449 53.537 52.037 0.085 0.000 1.275 320 A CB -1.212 17.838 19.000 0.082 0.000 0.717 320 A HN 0.559 nan 8.150 nan 0.000 0.359 321 G N 1.837 110.688 108.800 0.084 0.000 2.537 321 G HA2 0.416 4.384 3.960 0.014 0.000 0.297 321 G HA3 0.416 4.384 3.960 0.014 0.000 0.297 321 G C 0.140 175.106 174.900 0.110 0.000 1.310 321 G CA -0.601 44.546 45.100 0.078 0.000 1.027 321 G HN 0.895 nan 8.290 nan 0.000 0.505 322 N N -0.980 117.776 118.700 0.093 0.000 2.440 322 N HA -0.062 4.687 4.740 0.014 0.000 0.265 322 N C 0.830 176.433 175.510 0.154 0.000 1.239 322 N CA -0.024 53.093 53.050 0.112 0.000 0.909 322 N CB 0.311 38.840 38.487 0.070 0.000 1.066 322 N HN 0.531 nan 8.380 nan 0.000 0.474 323 Y N 3.992 124.352 120.300 0.100 0.000 2.114 323 Y HA -0.214 4.345 4.550 0.014 0.000 0.284 323 Y C 1.692 177.657 175.900 0.109 0.000 1.143 323 Y CA 1.611 59.791 58.100 0.134 0.000 1.135 323 Y CB 0.157 38.657 38.460 0.065 0.000 0.980 323 Y HN 0.628 nan 8.280 nan 0.000 0.499 324 E N 0.484 120.667 120.200 -0.029 0.000 2.049 324 E HA -0.310 4.048 4.350 0.014 0.000 0.198 324 E C 2.087 178.616 176.600 -0.118 0.000 1.007 324 E CA 1.794 58.129 56.400 -0.107 0.000 0.809 324 E CB -0.525 29.188 29.700 0.020 0.000 0.749 324 E HN 0.720 nan 8.360 nan 0.000 0.450 325 E N 0.650 120.823 120.200 -0.044 0.000 2.077 325 E HA -0.159 4.200 4.350 0.014 0.000 0.193 325 E C 2.273 178.852 176.600 -0.034 0.000 0.989 325 E CA 0.837 57.221 56.400 -0.028 0.000 0.800 325 E CB -0.084 29.618 29.700 0.002 0.000 0.746 325 E HN 0.199 nan 8.360 nan 0.000 0.452 326 I N 0.537 121.091 120.570 -0.027 0.000 2.252 326 I HA -0.211 3.968 4.170 0.014 0.000 0.245 326 I C 2.540 178.674 176.117 0.029 0.000 1.102 326 I CA 0.963 62.265 61.300 0.003 0.000 1.385 326 I CB -0.174 37.849 38.000 0.038 0.000 1.064 326 I HN 0.044 nan 8.210 nan 0.000 0.414 327 K N 1.373 121.740 120.400 -0.055 0.000 2.097 327 K HA -0.196 4.133 4.320 0.014 0.000 0.206 327 K C 2.185 178.755 176.600 -0.050 0.000 1.049 327 K CA 1.427 57.662 56.287 -0.087 0.000 0.933 327 K CB -0.270 31.926 32.500 -0.507 0.000 0.717 327 K HN 0.085 nan 8.250 nan 0.000 0.442 328 R N 0.123 120.584 120.500 -0.065 0.000 2.073 328 R HA -0.079 4.270 4.340 0.014 0.000 0.234 328 R C 2.192 178.507 176.300 0.024 0.000 1.134 328 R CA 1.872 57.955 56.100 -0.028 0.000 0.952 328 R CB -0.350 29.926 30.300 -0.040 0.000 0.850 328 R HN 0.239 nan 8.270 nan 0.000 0.433 329 I N 0.901 121.488 120.570 0.028 0.000 2.179 329 I HA -0.304 3.874 4.170 0.014 0.000 0.242 329 I C 1.938 178.122 176.117 0.112 0.000 1.088 329 I CA 1.694 63.041 61.300 0.079 0.000 1.357 329 I CB -0.470 37.556 38.000 0.043 0.000 1.051 329 I HN 0.344 nan 8.210 nan 0.000 0.409 330 N N 0.496 119.236 118.700 0.066 0.000 2.166 330 N HA -0.188 4.561 4.740 0.014 0.000 0.186 330 N C 1.336 176.861 175.510 0.025 0.000 1.019 330 N CA 1.187 54.270 53.050 0.054 0.000 0.856 330 N CB -0.085 38.463 38.487 0.101 0.000 0.993 330 N HN 0.313 nan 8.380 nan 0.000 0.426 331 D N 0.794 121.213 120.400 0.032 0.000 2.097 331 D HA -0.156 4.492 4.640 0.014 0.000 0.195 331 D C 1.606 177.884 176.300 -0.037 0.000 0.989 331 D CA 0.732 54.731 54.000 -0.002 0.000 0.827 331 D CB -0.439 40.361 40.800 0.001 0.000 0.966 331 D HN 0.182 nan 8.370 nan 0.000 0.456 332 F N 1.478 121.360 119.950 -0.114 0.000 2.069 332 F HA -0.161 4.375 4.527 0.015 0.000 0.298 332 F C 2.090 177.801 175.800 -0.149 0.000 1.113 332 F CA 1.257 59.150 58.000 -0.179 0.000 1.214 332 F CB -0.586 38.282 39.000 -0.221 0.000 0.978 332 F HN -0.100 nan 8.300 nan 0.000 0.474 333 L N -0.050 120.888 121.223 -0.476 0.000 2.129 333 L HA -0.248 4.101 4.340 0.014 0.000 0.212 333 L C 2.203 178.829 176.870 -0.406 0.000 1.087 333 L CA 1.333 55.878 54.840 -0.491 0.000 0.757 333 L CB -0.650 41.335 42.059 -0.124 0.000 0.896 333 L HN 0.289 nan 8.230 nan 0.000 0.434 334 L N -1.138 119.917 121.223 -0.280 0.000 2.607 334 L HA 0.093 4.442 4.340 0.014 0.000 0.228 334 L C 1.292 178.047 176.870 -0.192 0.000 1.123 334 L CA -0.368 54.351 54.840 -0.203 0.000 0.890 334 L CB 0.058 42.043 42.059 -0.122 0.000 1.103 334 L HN 0.204 nan 8.230 nan 0.000 0.468 335 S N -0.306 115.246 115.700 -0.248 0.000 2.592 335 S HA 0.162 4.640 4.470 0.014 0.000 0.271 335 S C 0.247 174.779 174.600 -0.112 0.000 1.326 335 S CA -0.714 57.386 58.200 -0.166 0.000 1.024 335 S CB 1.156 64.253 63.200 -0.173 0.000 0.921 335 S HN -0.037 nan 8.310 nan 0.000 0.527 336 K N 1.202 121.580 120.400 -0.037 0.000 2.451 336 K HA 0.059 4.388 4.320 0.014 0.000 0.280 336 K C -1.351 175.334 176.600 0.142 0.000 1.020 336 K CA 0.179 56.484 56.287 0.029 0.000 1.008 336 K CB 0.177 32.692 32.500 0.026 0.000 0.917 336 K HN 0.844 nan 8.250 nan 0.000 0.478 337 W N 7.118 128.363 121.300 -0.092 0.000 1.982 337 W HA 0.163 4.832 4.660 0.014 0.000 0.299 337 W C -0.245 176.226 176.519 -0.080 0.000 1.011 337 W CA -0.552 56.749 57.345 -0.074 0.000 1.324 337 W CB -0.199 29.195 29.460 -0.109 0.000 1.372 337 W HN 0.804 nan 8.180 nan 0.000 0.323 338 E N 0.450 120.696 120.200 0.076 0.000 3.401 338 E HA -0.373 3.985 4.350 0.014 0.000 0.352 338 E C 1.545 178.137 176.600 -0.013 0.000 1.523 338 E CA 2.188 58.613 56.400 0.042 0.000 1.794 338 E CB -1.127 28.596 29.700 0.038 0.000 1.792 338 E HN 0.700 nan 8.360 nan 0.000 0.471 339 H N 1.391 120.416 119.070 -0.074 0.000 2.551 339 H HA 0.158 4.722 4.556 0.014 0.000 0.266 339 H C 1.044 176.318 175.328 -0.090 0.000 0.977 339 H CA 0.235 56.241 56.048 -0.070 0.000 1.163 339 H CB -0.105 29.609 29.762 -0.081 0.000 1.381 339 H HN 0.133 nan 8.280 nan 0.000 0.581 340 I N 3.177 123.395 120.570 -0.587 0.000 2.505 340 I HA 0.063 4.241 4.170 0.014 0.000 0.287 340 I C 0.833 176.881 176.117 -0.116 0.000 1.104 340 I CA -0.106 60.976 61.300 -0.363 0.000 1.387 340 I CB 0.048 37.794 38.000 -0.422 0.000 1.404 340 I HN 0.048 nan 8.210 nan 0.000 0.528 341 R N 7.660 128.117 120.500 -0.071 0.000 2.694 341 R HA 0.184 4.533 4.340 0.014 0.000 0.268 341 R C -2.057 174.209 176.300 -0.057 0.000 1.061 341 R CA -1.095 54.975 56.100 -0.049 0.000 1.133 341 R CB 0.134 30.415 30.300 -0.033 0.000 1.020 341 R HN 0.417 nan 8.270 nan 0.000 0.475 342 P HA 0.049 nan 4.420 nan 0.000 0.274 342 P C -0.799 176.413 177.300 -0.146 0.000 1.231 342 P CA -0.114 62.899 63.100 -0.145 0.000 0.790 342 P CB 0.842 32.438 31.700 -0.174 0.000 0.951 343 V N 3.603 123.431 119.914 -0.143 0.000 2.459 343 V HA 0.274 4.402 4.120 0.014 0.000 0.295 343 V C 0.327 176.384 176.094 -0.062 0.000 1.029 343 V CA -0.650 61.612 62.300 -0.063 0.000 0.874 343 V CB 0.697 32.515 31.823 -0.008 0.000 0.985 343 V HN 0.399 nan 8.190 nan 0.000 0.438 344 F N 6.326 126.271 119.950 -0.008 0.000 2.571 344 F HA 0.203 4.738 4.527 0.014 0.000 0.384 344 F C -1.739 174.032 175.800 -0.049 0.000 1.058 344 F CA -1.269 56.719 58.000 -0.019 0.000 1.200 344 F CB 0.817 39.819 39.000 0.004 0.000 1.077 344 F HN 0.327 nan 8.300 nan 0.000 0.558 345 P HA 0.082 nan 4.420 nan 0.000 0.275 345 P C -0.964 176.335 177.300 -0.001 0.000 1.227 345 P CA -0.124 63.003 63.100 0.046 0.000 0.781 345 P CB 0.970 32.681 31.700 0.019 0.000 0.906 346 V N 2.929 122.772 119.914 -0.118 0.000 2.347 346 V HA 0.554 4.682 4.120 0.014 0.000 0.280 346 V C 0.397 176.404 176.094 -0.145 0.000 1.021 346 V CA -0.708 61.472 62.300 -0.200 0.000 0.847 346 V CB 0.864 32.398 31.823 -0.483 0.000 0.990 346 V HN 0.630 nan 8.190 nan 0.000 0.444 347 A N 4.024 126.776 122.820 -0.113 0.000 2.290 347 A HA 0.849 5.178 4.320 0.014 0.000 0.310 347 A C 0.001 177.567 177.584 -0.030 0.000 1.202 347 A CA -0.280 51.694 52.037 -0.105 0.000 0.837 347 A CB 1.255 20.161 19.000 -0.157 0.000 1.139 347 A HN 0.774 nan 8.150 nan 0.000 0.509 348 S N 0.620 116.324 115.700 0.007 0.000 2.537 348 S HA 0.744 5.222 4.470 0.014 0.000 0.271 348 S C -0.513 174.099 174.600 0.021 0.000 1.148 348 S CA 0.303 58.529 58.200 0.043 0.000 0.868 348 S CB 1.560 64.839 63.200 0.132 0.000 1.115 348 S HN 2.500 nan 8.310 nan 0.000 0.461 349 G N 1.357 110.172 108.800 0.024 0.000 2.314 349 G HA2 0.449 4.418 3.960 0.014 0.000 0.286 349 G HA3 0.449 4.418 3.960 0.014 0.000 0.286 349 G C 0.777 175.698 174.900 0.034 0.000 1.270 349 G CA 0.307 45.423 45.100 0.026 0.000 1.277 349 G HN 1.999 nan 8.290 nan 0.000 0.635 350 G N -0.459 108.370 108.800 0.048 0.000 2.221 350 G HA2 -0.164 3.804 3.960 0.014 0.000 0.265 350 G HA3 -0.164 3.804 3.960 0.014 0.000 0.265 350 G C 0.557 175.514 174.900 0.096 0.000 1.041 350 G CA 0.588 45.734 45.100 0.077 0.000 0.807 350 G HN 1.408 nan 8.290 nan 0.000 0.502 351 L N 1.297 122.549 121.223 0.048 0.000 2.395 351 L HA 0.657 5.005 4.340 0.014 0.000 0.269 351 L C 1.078 177.985 176.870 0.062 0.000 1.133 351 L CA -0.663 54.170 54.840 -0.012 0.000 0.812 351 L CB 0.774 42.816 42.059 -0.028 0.000 1.125 351 L HN 0.581 nan 8.230 nan 0.000 0.452 352 H N 0.522 119.602 119.070 0.018 0.000 2.960 352 H HA 0.289 4.853 4.556 0.014 0.000 0.323 352 H C -2.787 172.554 175.328 0.022 0.000 1.326 352 H CA -2.016 54.043 56.048 0.019 0.000 1.124 352 H CB 1.175 30.946 29.762 0.015 0.000 1.853 352 H HN 0.155 nan 8.280 nan 0.000 0.536 353 P HA -0.108 nan 4.420 nan 0.000 0.216 353 P C 1.681 179.020 177.300 0.065 0.000 1.153 353 P CA 2.562 65.721 63.100 0.098 0.000 0.858 353 P CB -0.434 31.341 31.700 0.126 0.000 0.789 354 G N -0.768 108.131 108.800 0.166 0.000 2.535 354 G HA2 -0.169 3.799 3.960 0.014 0.000 0.218 354 G HA3 -0.169 3.799 3.960 0.014 0.000 0.218 354 G C 1.202 176.068 174.900 -0.057 0.000 1.122 354 G CA 0.314 45.471 45.100 0.096 0.000 0.769 354 G HN 0.267 nan 8.290 nan 0.000 0.549 355 L N 0.079 121.154 121.223 -0.247 0.000 2.592 355 L HA 0.187 4.535 4.340 0.014 0.000 0.227 355 L C 2.477 179.296 176.870 -0.085 0.000 1.127 355 L CA -0.268 54.451 54.840 -0.202 0.000 0.884 355 L CB -0.117 41.740 42.059 -0.338 0.000 1.065 355 L HN 0.124 nan 8.230 nan 0.000 0.457 356 M N 0.124 119.691 119.600 -0.054 0.000 2.132 356 M HA -0.048 4.441 4.480 0.014 0.000 0.263 356 M C -0.167 176.139 176.300 0.009 0.000 1.065 356 M CA 1.661 56.953 55.300 -0.013 0.000 1.122 356 M CB -1.998 30.600 32.600 -0.003 0.000 1.365 356 M HN 0.014 nan 8.290 nan 0.000 0.411 357 P HA -0.185 nan 4.420 nan 0.000 0.215 357 P C 1.516 178.824 177.300 0.014 0.000 1.157 357 P CA 1.395 64.501 63.100 0.010 0.000 0.874 357 P CB -0.153 31.551 31.700 0.006 0.000 0.790 358 E N -0.779 119.427 120.200 0.009 0.000 2.072 358 E HA -0.181 4.177 4.350 0.014 0.000 0.191 358 E C 1.916 178.553 176.600 0.061 0.000 0.985 358 E CA 0.701 57.108 56.400 0.013 0.000 0.801 358 E CB -0.536 29.166 29.700 0.003 0.000 0.750 358 E HN -0.015 nan 8.360 nan 0.000 0.452 359 L N 1.133 122.412 121.223 0.093 0.000 2.012 359 L HA -0.185 4.163 4.340 0.014 0.000 0.210 359 L C 2.155 179.159 176.870 0.223 0.000 1.073 359 L CA 1.667 56.628 54.840 0.201 0.000 0.748 359 L CB -0.331 41.799 42.059 0.118 0.000 0.891 359 L HN 0.222 nan 8.230 nan 0.000 0.431 360 I N -1.086 119.556 120.570 0.121 0.000 2.252 360 I HA -0.258 3.920 4.170 0.014 0.000 0.245 360 I C 2.717 178.877 176.117 0.072 0.000 1.102 360 I CA 1.125 62.487 61.300 0.103 0.000 1.385 360 I CB -0.351 37.688 38.000 0.064 0.000 1.064 360 I HN 0.271 nan 8.210 nan 0.000 0.414 361 R N 1.073 121.594 120.500 0.035 0.000 2.096 361 R HA -0.186 4.162 4.340 0.014 0.000 0.240 361 R C 2.281 178.557 176.300 -0.039 0.000 1.139 361 R CA 1.660 57.757 56.100 -0.004 0.000 0.952 361 R CB -0.177 30.109 30.300 -0.024 0.000 0.854 361 R HN 0.332 nan 8.270 nan 0.000 0.436 362 L N -1.277 119.900 121.223 -0.077 0.000 2.131 362 L HA -0.030 4.319 4.340 0.014 0.000 0.206 362 L C 1.145 177.782 176.870 -0.389 0.000 1.087 362 L CA 0.951 55.625 54.840 -0.277 0.000 0.767 362 L CB 0.064 41.856 42.059 -0.445 0.000 0.917 362 L HN 0.183 nan 8.230 nan 0.000 0.441 363 F N -0.782 119.227 119.950 0.098 0.000 2.729 363 F HA 0.418 4.953 4.527 0.013 0.000 0.315 363 F C 1.236 177.069 175.800 0.055 0.000 1.102 363 F CA 0.073 58.120 58.000 0.079 0.000 1.204 363 F CB 0.544 39.588 39.000 0.073 0.000 1.052 363 F HN 0.060 nan 8.300 nan 0.000 0.551 364 G N 1.152 110.053 108.800 0.169 0.000 2.782 364 G HA2 -0.270 3.698 3.960 0.014 0.000 0.228 364 G HA3 -0.270 3.698 3.960 0.014 0.000 0.228 364 G C 0.429 175.402 174.900 0.123 0.000 1.372 364 G CA -0.332 44.839 45.100 0.118 0.000 0.862 364 G HN 0.276 nan 8.290 nan 0.000 0.547 365 K N -0.261 120.198 120.400 0.099 0.000 2.379 365 K HA 0.106 4.434 4.320 0.014 0.000 0.194 365 K C 0.012 176.705 176.600 0.154 0.000 1.031 365 K CA 0.325 56.673 56.287 0.102 0.000 1.037 365 K CB 0.335 32.881 32.500 0.076 0.000 0.824 365 K HN 0.357 nan 8.250 nan 0.000 0.516 366 D N 1.846 122.348 120.400 0.171 0.000 2.563 366 D HA 0.230 4.879 4.640 0.014 0.000 0.222 366 D C -0.686 175.846 176.300 0.386 0.000 1.145 366 D CA 0.324 54.491 54.000 0.279 0.000 1.001 366 D CB 0.090 40.926 40.800 0.060 0.000 1.049 366 D HN 0.038 nan 8.370 nan 0.000 0.515 367 L N 0.248 121.687 121.223 0.361 0.000 2.466 367 L HA 0.465 4.813 4.340 0.014 0.000 0.258 367 L C -0.524 176.254 176.870 -0.154 0.000 0.973 367 L CA -1.209 53.725 54.840 0.158 0.000 0.826 367 L CB 2.507 44.606 42.059 0.067 0.000 1.372 367 L HN -0.220 nan 8.230 nan 0.000 0.409 368 V N 3.089 122.855 119.914 -0.247 0.000 2.394 368 V HA 0.425 4.553 4.120 0.014 0.000 0.282 368 V C -0.052 175.949 176.094 -0.154 0.000 1.031 368 V CA -0.225 61.894 62.300 -0.302 0.000 0.881 368 V CB 1.650 33.278 31.823 -0.324 0.000 0.982 368 V HN 0.443 nan 8.190 nan 0.000 0.451 369 I N 4.768 125.266 120.570 -0.121 0.000 2.354 369 I HA 0.328 4.506 4.170 0.014 0.000 0.286 369 I C -0.022 176.059 176.117 -0.059 0.000 1.007 369 I CA -0.264 60.992 61.300 -0.073 0.000 1.167 369 I CB 1.385 39.354 38.000 -0.051 0.000 1.320 369 I HN 0.519 nan 8.210 nan 0.000 0.458 370 Q N 6.200 125.979 119.800 -0.036 0.000 2.331 370 Q HA 0.527 4.875 4.340 0.014 0.000 0.257 370 Q C -0.862 175.137 176.000 -0.002 0.000 0.957 370 Q CA -0.363 55.431 55.803 -0.014 0.000 0.923 370 Q CB 1.781 30.545 28.738 0.043 0.000 1.212 370 Q HN 0.754 nan 8.270 nan 0.000 0.443 371 A N 4.230 127.044 122.820 -0.010 0.000 3.258 371 A HA 0.504 4.832 4.320 0.014 0.000 0.318 371 A C 0.878 178.464 177.584 0.004 0.000 0.990 371 A CA 0.030 52.072 52.037 0.007 0.000 0.885 371 A CB 0.218 19.225 19.000 0.012 0.000 1.090 371 A HN 0.854 nan 8.150 nan 0.000 0.479 372 G N 1.540 110.343 108.800 0.004 0.000 2.838 372 G HA2 -0.101 3.867 3.960 0.014 0.000 0.215 372 G HA3 -0.101 3.867 3.960 0.014 0.000 0.215 372 G C 1.541 176.449 174.900 0.013 0.000 1.327 372 G CA 1.483 46.583 45.100 0.000 0.000 0.802 372 G HN 1.058 nan 8.290 nan 0.000 0.658 373 G N 0.548 109.366 108.800 0.030 0.000 2.440 373 G HA2 0.041 4.010 3.960 0.014 0.000 0.218 373 G HA3 0.041 4.010 3.960 0.014 0.000 0.218 373 G C 1.821 176.743 174.900 0.035 0.000 1.154 373 G CA 1.503 46.621 45.100 0.031 0.000 0.767 373 G HN 0.803 nan 8.290 nan 0.000 0.552 374 G N 0.080 108.915 108.800 0.059 0.000 2.422 374 G HA2 -0.106 3.863 3.960 0.014 0.000 0.218 374 G HA3 -0.106 3.863 3.960 0.014 0.000 0.218 374 G C 1.721 176.667 174.900 0.077 0.000 1.146 374 G CA 1.255 46.405 45.100 0.083 0.000 0.769 374 G HN 0.353 nan 8.290 nan 0.000 0.547 375 V N 0.931 120.875 119.914 0.050 0.000 2.331 375 V HA -0.038 4.091 4.120 0.014 0.000 0.242 375 V C 2.843 178.954 176.094 0.029 0.000 1.034 375 V CA 1.365 63.684 62.300 0.032 0.000 1.027 375 V CB -0.245 31.566 31.823 -0.021 0.000 0.667 375 V HN 0.231 nan 8.190 nan 0.000 0.457 376 M N 0.595 120.201 119.600 0.010 0.000 2.358 376 M HA -0.046 4.442 4.480 0.014 0.000 0.264 376 M C 1.997 178.318 176.300 0.036 0.000 1.064 376 M CA 1.716 57.024 55.300 0.013 0.000 1.093 376 M CB -1.396 31.213 32.600 0.015 0.000 1.401 376 M HN 0.455 nan 8.290 nan 0.000 0.440 377 G N -1.836 106.988 108.800 0.040 0.000 3.042 377 G HA2 -0.073 3.895 3.960 0.014 0.000 0.212 377 G HA3 -0.073 3.895 3.960 0.014 0.000 0.212 377 G C 0.517 175.437 174.900 0.034 0.000 1.166 377 G CA -0.258 44.857 45.100 0.025 0.000 0.767 377 G HN 0.416 nan 8.290 nan 0.000 0.546 378 H N 1.511 120.569 119.070 -0.020 0.000 3.001 378 H HA 0.050 4.614 4.556 0.014 0.000 0.334 378 H C -1.351 173.966 175.328 -0.019 0.000 1.034 378 H CA -1.012 55.024 56.048 -0.021 0.000 1.420 378 H CB 1.732 31.483 29.762 -0.018 0.000 1.405 378 H HN -0.042 nan 8.280 nan 0.000 0.593 379 P HA -0.125 nan 4.420 nan 0.000 0.218 379 P C 0.398 177.776 177.300 0.131 0.000 1.146 379 P CA 1.293 64.382 63.100 -0.018 0.000 0.813 379 P CB 0.352 31.981 31.700 -0.119 0.000 0.778 380 D N -1.531 119.097 120.400 0.379 0.000 2.363 380 D HA 0.289 4.938 4.640 0.014 0.000 0.214 380 D C 1.138 177.496 176.300 0.097 0.000 1.093 380 D CA 0.595 54.714 54.000 0.197 0.000 0.837 380 D CB 0.340 41.239 40.800 0.165 0.000 0.948 380 D HN 0.094 nan 8.370 nan 0.000 0.507 381 G N 1.493 110.364 108.800 0.118 0.000 2.541 381 G HA2 -0.165 3.803 3.960 0.014 0.000 0.686 381 G HA3 -0.165 3.803 3.960 0.014 0.000 0.686 381 G C -2.180 172.716 174.900 -0.006 0.000 1.286 381 G CA -0.598 44.526 45.100 0.041 0.000 0.894 381 G HN -0.184 nan 8.290 nan 0.000 0.575 382 P HA -0.102 nan 4.420 nan 0.000 0.217 382 P C 1.718 178.954 177.300 -0.106 0.000 1.150 382 P CA 1.320 64.384 63.100 -0.059 0.000 0.832 382 P CB 0.019 31.674 31.700 -0.076 0.000 0.787 383 R N 0.153 120.590 120.500 -0.105 0.000 2.083 383 R HA -0.109 4.240 4.340 0.014 0.000 0.237 383 R C 2.256 178.457 176.300 -0.166 0.000 1.137 383 R CA 1.811 57.837 56.100 -0.123 0.000 0.951 383 R CB -0.824 29.420 30.300 -0.092 0.000 0.851 383 R HN 0.074 nan 8.270 nan 0.000 0.434 384 A N -0.006 122.679 122.820 -0.225 0.000 1.933 384 A HA -0.060 4.269 4.320 0.014 0.000 0.218 384 A C 2.287 179.522 177.584 -0.582 0.000 1.175 384 A CA 1.628 53.421 52.037 -0.407 0.000 0.628 384 A CB -0.966 17.723 19.000 -0.517 0.000 0.814 384 A HN 0.575 nan 8.150 nan 0.000 0.444 385 G N -0.484 108.054 108.800 -0.438 0.000 2.422 385 G HA2 0.016 3.984 3.960 0.014 0.000 0.218 385 G HA3 0.016 3.984 3.960 0.014 0.000 0.218 385 G C 1.703 176.548 174.900 -0.091 0.000 1.146 385 G CA 1.337 46.335 45.100 -0.170 0.000 0.769 385 G HN 0.762 nan 8.290 nan 0.000 0.547 386 A N 0.543 123.296 122.820 -0.112 0.000 1.898 386 A HA 0.036 4.365 4.320 0.014 0.000 0.216 386 A C 2.203 179.744 177.584 -0.071 0.000 1.181 386 A CA 2.014 54.002 52.037 -0.082 0.000 0.620 386 A CB -0.378 18.565 19.000 -0.095 0.000 0.819 386 A HN 0.378 nan 8.150 nan 0.000 0.442 387 K N -0.319 120.021 120.400 -0.099 0.000 2.097 387 K HA -0.073 4.255 4.320 0.014 0.000 0.206 387 K C 2.130 178.701 176.600 -0.047 0.000 1.049 387 K CA 1.097 57.339 56.287 -0.076 0.000 0.933 387 K CB -0.282 32.163 32.500 -0.090 0.000 0.717 387 K HN 0.383 nan 8.250 nan 0.000 0.442 388 A N 1.140 123.930 122.820 -0.049 0.000 1.898 388 A HA -0.145 4.183 4.320 0.014 0.000 0.216 388 A C 2.007 179.611 177.584 0.033 0.000 1.181 388 A CA 1.144 53.195 52.037 0.022 0.000 0.620 388 A CB -0.512 18.555 19.000 0.111 0.000 0.819 388 A HN 0.356 nan 8.150 nan 0.000 0.442 389 L N -0.468 120.769 121.223 0.022 0.000 2.017 389 L HA -0.110 4.238 4.340 0.014 0.000 0.208 389 L C 2.451 179.324 176.870 0.005 0.000 1.073 389 L CA 1.712 56.564 54.840 0.019 0.000 0.745 389 L CB -0.452 41.612 42.059 0.008 0.000 0.894 389 L HN 0.215 nan 8.230 nan 0.000 0.432 390 R N -0.082 120.413 120.500 -0.007 0.000 2.096 390 R HA -0.129 4.219 4.340 0.014 0.000 0.235 390 R C 1.880 178.178 176.300 -0.002 0.000 1.127 390 R CA 1.472 57.566 56.100 -0.009 0.000 0.968 390 R CB -0.906 29.384 30.300 -0.017 0.000 0.861 390 R HN 0.478 nan 8.270 nan 0.000 0.440 391 D N 0.268 120.669 120.400 0.001 0.000 2.149 391 D HA -0.021 4.627 4.640 0.014 0.000 0.201 391 D C 1.749 178.057 176.300 0.013 0.000 0.972 391 D CA 1.255 55.259 54.000 0.006 0.000 0.835 391 D CB -0.127 40.678 40.800 0.008 0.000 0.966 391 D HN 0.145 nan 8.370 nan 0.000 0.476 392 A N 0.565 123.397 122.820 0.019 0.000 1.933 392 A HA -0.111 4.217 4.320 0.014 0.000 0.218 392 A C 2.303 179.896 177.584 0.015 0.000 1.175 392 A CA 0.806 52.856 52.037 0.022 0.000 0.628 392 A CB -0.614 18.405 19.000 0.030 0.000 0.814 392 A HN 0.184 nan 8.150 nan 0.000 0.444 393 I N -0.238 120.339 120.570 0.011 0.000 2.252 393 I HA -0.196 3.982 4.170 0.014 0.000 0.245 393 I C 1.784 177.908 176.117 0.011 0.000 1.102 393 I CA 1.255 62.561 61.300 0.010 0.000 1.385 393 I CB -0.346 37.658 38.000 0.006 0.000 1.064 393 I HN 0.207 nan 8.210 nan 0.000 0.414 394 D N 1.102 121.507 120.400 0.009 0.000 2.117 394 D HA -0.159 4.489 4.640 0.014 0.000 0.197 394 D C 2.262 178.568 176.300 0.010 0.000 0.987 394 D CA 1.593 55.598 54.000 0.008 0.000 0.829 394 D CB -0.173 40.630 40.800 0.005 0.000 0.961 394 D HN 0.352 nan 8.370 nan 0.000 0.460 395 A N 1.167 123.994 122.820 0.011 0.000 1.877 395 A HA -0.044 4.285 4.320 0.014 0.000 0.216 395 A C 2.355 179.946 177.584 0.012 0.000 1.186 395 A CA 2.318 54.361 52.037 0.011 0.000 0.620 395 A CB -0.864 18.143 19.000 0.013 0.000 0.822 395 A HN 0.227 nan 8.150 nan 0.000 0.443 396 A N -0.049 122.779 122.820 0.013 0.000 1.892 396 A HA -0.173 4.155 4.320 0.014 0.000 0.218 396 A C 2.122 179.715 177.584 0.015 0.000 1.188 396 A CA 1.807 53.852 52.037 0.014 0.000 0.631 396 A CB -0.703 18.308 19.000 0.017 0.000 0.822 396 A HN 0.512 nan 8.150 nan 0.000 0.447 397 I N -0.630 119.950 120.570 0.016 0.000 2.315 397 I HA -0.215 3.964 4.170 0.014 0.000 0.248 397 I C 2.127 178.252 176.117 0.012 0.000 1.117 397 I CA 1.482 62.791 61.300 0.016 0.000 1.404 397 I CB -0.281 37.729 38.000 0.017 0.000 1.071 397 I HN 0.388 nan 8.210 nan 0.000 0.419 398 E N 0.500 120.706 120.200 0.010 0.000 2.502 398 E HA 0.076 4.434 4.350 0.014 0.000 0.194 398 E C 1.254 177.858 176.600 0.007 0.000 1.062 398 E CA 0.464 56.869 56.400 0.008 0.000 0.867 398 E CB 0.168 29.873 29.700 0.007 0.000 0.888 398 E HN 0.536 nan 8.360 nan 0.000 0.510 399 G N 1.327 110.131 108.800 0.007 0.000 2.198 399 G HA2 -0.266 3.702 3.960 0.014 0.000 0.257 399 G HA3 -0.266 3.702 3.960 0.014 0.000 0.257 399 G C 0.093 174.997 174.900 0.005 0.000 1.042 399 G CA 0.164 45.267 45.100 0.006 0.000 0.791 399 G HN 0.157 nan 8.290 nan 0.000 0.502 400 V N 0.429 120.347 119.914 0.006 0.000 2.427 400 V HA 0.445 4.573 4.120 0.014 0.000 0.286 400 V C 0.609 176.708 176.094 0.008 0.000 1.034 400 V CA -0.482 61.822 62.300 0.007 0.000 0.893 400 V CB 1.769 33.596 31.823 0.007 0.000 0.982 400 V HN 0.461 nan 8.190 nan 0.000 0.452 401 D N 2.992 123.396 120.400 0.007 0.000 2.455 401 D HA 0.048 4.696 4.640 0.014 0.000 0.241 401 D C 1.131 177.438 176.300 0.011 0.000 1.138 401 D CA 0.241 54.246 54.000 0.008 0.000 0.877 401 D CB 0.864 41.667 40.800 0.006 0.000 1.187 401 D HN 0.419 nan 8.370 nan 0.000 0.451 402 L N 2.588 123.820 121.223 0.014 0.000 2.042 402 L HA -0.164 4.184 4.340 0.014 0.000 0.210 402 L C 1.533 178.414 176.870 0.019 0.000 1.076 402 L CA 1.154 56.006 54.840 0.019 0.000 0.749 402 L CB -0.368 41.706 42.059 0.025 0.000 0.893 402 L HN 0.552 nan 8.230 nan 0.000 0.432 403 D N -0.380 120.030 120.400 0.016 0.000 2.178 403 D HA -0.143 4.505 4.640 0.014 0.000 0.202 403 D C 2.152 178.459 176.300 0.012 0.000 0.974 403 D CA 0.798 54.807 54.000 0.014 0.000 0.841 403 D CB -0.000 40.806 40.800 0.011 0.000 0.953 403 D HN 0.334 nan 8.370 nan 0.000 0.478 404 E N 0.695 120.901 120.200 0.010 0.000 2.106 404 E HA -0.155 4.204 4.350 0.014 0.000 0.192 404 E C 1.964 178.570 176.600 0.010 0.000 0.984 404 E CA 0.710 57.115 56.400 0.009 0.000 0.806 404 E CB 0.022 29.726 29.700 0.007 0.000 0.750 404 E HN 0.107 nan 8.360 nan 0.000 0.458 405 K N 1.178 121.585 120.400 0.012 0.000 2.155 405 K HA 0.006 4.335 4.320 0.014 0.000 0.203 405 K C 1.774 178.383 176.600 0.015 0.000 1.052 405 K CA 1.112 57.406 56.287 0.013 0.000 0.948 405 K CB -0.260 32.249 32.500 0.014 0.000 0.728 405 K HN 0.042 nan 8.250 nan 0.000 0.448 406 A N 0.548 123.378 122.820 0.018 0.000 2.121 406 A HA -0.099 4.229 4.320 0.014 0.000 0.218 406 A C 1.658 179.253 177.584 0.017 0.000 1.154 406 A CA 1.291 53.340 52.037 0.021 0.000 0.679 406 A CB -0.339 18.674 19.000 0.023 0.000 0.795 406 A HN 0.340 nan 8.150 nan 0.000 0.458 407 K N 0.291 120.699 120.400 0.013 0.000 2.217 407 K HA -0.056 4.272 4.320 0.014 0.000 0.202 407 K C 1.671 178.277 176.600 0.009 0.000 1.051 407 K CA 1.377 57.670 56.287 0.010 0.000 0.952 407 K CB -0.002 32.503 32.500 0.008 0.000 0.736 407 K HN 0.602 nan 8.250 nan 0.000 0.453 408 S N -1.013 114.692 115.700 0.009 0.000 2.554 408 S HA 0.128 4.607 4.470 0.014 0.000 0.226 408 S C 0.374 174.979 174.600 0.008 0.000 0.980 408 S CA -0.663 57.541 58.200 0.007 0.000 0.939 408 S CB 0.737 63.940 63.200 0.005 0.000 0.832 408 S HN -0.022 nan 8.310 nan 0.000 0.486 409 S N 2.165 117.873 115.700 0.012 0.000 2.539 409 S HA 0.512 4.990 4.470 0.014 0.000 0.235 409 S C -2.413 172.202 174.600 0.025 0.000 1.326 409 S CA -1.351 56.858 58.200 0.015 0.000 1.183 409 S CB 1.152 64.362 63.200 0.016 0.000 1.073 409 S HN 0.005 nan 8.310 nan 0.000 0.480 410 P HA -0.095 nan 4.420 nan 0.000 0.217 410 P C 0.848 178.191 177.300 0.071 0.000 1.148 410 P CA 1.136 64.257 63.100 0.036 0.000 0.828 410 P CB 0.263 31.979 31.700 0.026 0.000 0.783 411 E N -0.916 119.319 120.200 0.059 0.000 2.072 411 E HA -0.123 4.235 4.350 0.014 0.000 0.190 411 E C 1.822 178.556 176.600 0.223 0.000 0.982 411 E CA 0.704 57.167 56.400 0.105 0.000 0.803 411 E CB -1.110 28.545 29.700 -0.075 0.000 0.755 411 E HN 0.118 nan 8.360 nan 0.000 0.453 412 L N 1.180 122.469 121.223 0.110 0.000 2.093 412 L HA -0.085 4.263 4.340 0.014 0.000 0.208 412 L C 1.982 178.900 176.870 0.080 0.000 1.085 412 L CA 1.808 56.707 54.840 0.099 0.000 0.755 412 L CB -0.259 41.835 42.059 0.057 0.000 0.904 412 L HN -0.048 nan 8.230 nan 0.000 0.435 413 K N -0.443 119.995 120.400 0.063 0.000 2.063 413 K HA -0.271 4.058 4.320 0.014 0.000 0.208 413 K C 2.266 178.882 176.600 0.025 0.000 1.048 413 K CA 1.855 58.165 56.287 0.038 0.000 0.928 413 K CB -0.035 32.483 32.500 0.031 0.000 0.713 413 K HN 0.196 nan 8.250 nan 0.000 0.442 414 K N 0.065 120.490 120.400 0.042 0.000 2.097 414 K HA -0.069 4.259 4.320 0.014 0.000 0.205 414 K C 2.133 178.650 176.600 -0.138 0.000 1.050 414 K CA 1.295 57.562 56.287 -0.033 0.000 0.938 414 K CB -0.137 32.358 32.500 -0.008 0.000 0.718 414 K HN 0.061 nan 8.250 nan 0.000 0.442 415 S N 0.233 115.872 115.700 -0.102 0.000 2.356 415 S HA -0.087 4.391 4.470 0.014 0.000 0.223 415 S C 1.807 176.364 174.600 -0.070 0.000 1.032 415 S CA 1.098 59.218 58.200 -0.133 0.000 1.005 415 S CB -0.250 62.983 63.200 0.055 0.000 0.867 415 S HN 0.288 nan 8.310 nan 0.000 0.449 416 L N 0.973 122.189 121.223 -0.012 0.000 2.046 416 L HA -0.072 4.277 4.340 0.014 0.000 0.208 416 L C 2.953 179.806 176.870 -0.028 0.000 1.077 416 L CA 1.668 56.507 54.840 -0.001 0.000 0.747 416 L CB -0.539 41.531 42.059 0.019 0.000 0.896 416 L HN 0.350 nan 8.230 nan 0.000 0.432 417 R N 0.018 120.495 120.500 -0.038 0.000 2.081 417 R HA -0.165 4.184 4.340 0.014 0.000 0.235 417 R C 2.230 178.492 176.300 -0.064 0.000 1.131 417 R CA 1.217 57.291 56.100 -0.042 0.000 0.960 417 R CB 0.004 30.281 30.300 -0.038 0.000 0.856 417 R HN 0.287 nan 8.270 nan 0.000 0.436 418 E N 0.204 120.345 120.200 -0.099 0.000 2.077 418 E HA -0.146 4.213 4.350 0.014 0.000 0.193 418 E C 2.056 178.587 176.600 -0.115 0.000 0.989 418 E CA 1.122 57.451 56.400 -0.117 0.000 0.800 418 E CB -0.187 29.412 29.700 -0.168 0.000 0.746 418 E HN 0.175 nan 8.360 nan 0.000 0.452 419 V N 0.872 120.708 119.914 -0.131 0.000 2.282 419 V HA -0.280 3.848 4.120 0.014 0.000 0.249 419 V C 2.423 178.472 176.094 -0.074 0.000 1.057 419 V CA 2.206 64.424 62.300 -0.136 0.000 1.032 419 V CB -1.080 30.671 31.823 -0.120 0.000 0.645 419 V HN 0.371 nan 8.190 nan 0.000 0.447 420 G N -0.607 108.163 108.800 -0.050 0.000 2.422 420 G HA2 -0.200 3.768 3.960 0.014 0.000 0.218 420 G HA3 -0.200 3.768 3.960 0.014 0.000 0.218 420 G C 1.519 176.398 174.900 -0.035 0.000 1.146 420 G CA 0.928 46.010 45.100 -0.031 0.000 0.769 420 G HN 0.506 nan 8.290 nan 0.000 0.547 421 L N 1.321 122.517 121.223 -0.045 0.000 2.217 421 L HA 0.026 4.374 4.340 0.014 0.000 0.211 421 L C 2.778 179.623 176.870 -0.043 0.000 1.107 421 L CA 1.275 56.090 54.840 -0.041 0.000 0.783 421 L CB -0.117 41.914 42.059 -0.046 0.000 0.919 421 L HN 0.401 nan 8.230 nan 0.000 0.442 422 S N -1.358 114.310 115.700 -0.055 0.000 2.556 422 S HA 0.039 4.518 4.470 0.014 0.000 0.216 422 S C 0.617 175.193 174.600 -0.041 0.000 0.970 422 S CA -0.390 57.779 58.200 -0.052 0.000 0.912 422 S CB -0.026 63.131 63.200 -0.071 0.000 0.790 422 S HN 0.199 nan 8.310 nan 0.000 0.504 423 K N 1.925 122.305 120.400 -0.033 0.000 2.234 423 K HA 0.668 4.996 4.320 0.014 0.000 0.277 423 K C 0.394 176.986 176.600 -0.013 0.000 1.038 423 K CA -0.467 55.808 56.287 -0.019 0.000 0.888 423 K CB 1.084 33.576 32.500 -0.013 0.000 1.091 423 K HN 0.313 nan 8.250 nan 0.000 0.467 424 A N 0.000 122.815 122.820 -0.009 0.000 2.254 424 A HA 0.000 4.328 4.320 0.014 0.000 0.244 424 A CA 0.000 52.033 52.037 -0.006 0.000 0.836 424 A CB 0.000 18.998 19.000 -0.004 0.000 0.831 424 A HN 0.000 nan 8.150 nan 0.000 0.486