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 2f1o_1_D DATA FIRST_RESID 1 DATA SEQUENCE VGRRALIVLA HSERTSFNYA MKEAAAAALK KKGWEVVESD LYAMNFNPII DATA SEQUENCE SRKDITGKLK DPANFQYPAE SVLAYKEGHL SPDIVAEQKK LEAADLVIFQ DATA SEQUENCE FPLQWFGVPA ILKGWFERVF IGEFAYTYAA MYDKGPFRSK KAVLSITTGG DATA SEQUENCE SGSMYSLQGI HGDMNVILWP IQSGILHFCG FQVLEPQLTY SIGHTPADAR DATA SEQUENCE IQILEGWKKR LENIWDETPL YFAPSSLFDL NFQAGFLMKK EVQDEEKNKK DATA SEQUENCE FGLSVGHHLG KSIPTDNQIK ARK 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 175.313 176.094 -1.302 0.000 1.182 1 V CA 0.000 62.075 62.300 -0.375 0.000 1.235 1 V CB 0.000 31.652 31.823 -0.285 0.000 1.184 2 G N -0.431 107.436 108.800 -1.555 0.000 2.571 2 G HA2 0.714 4.673 3.960 -0.002 0.000 0.304 2 G HA3 0.714 4.673 3.960 -0.002 0.000 0.304 2 G C -0.375 173.735 174.900 -1.315 0.000 1.314 2 G CA -0.408 43.731 45.100 -1.603 0.000 0.975 2 G HN 0.551 nan 8.290 nan 0.000 0.485 3 R N -0.092 119.947 120.500 -0.767 0.000 2.428 3 R HA 0.180 4.519 4.340 -0.002 0.000 0.193 3 R C 0.318 176.570 176.300 -0.080 0.000 0.852 3 R CA 0.286 56.106 56.100 -0.467 0.000 1.055 3 R CB 0.742 30.884 30.300 -0.264 0.000 1.343 3 R HN 0.554 nan 8.270 nan 0.000 0.655 4 R N 0.515 121.088 120.500 0.122 0.000 2.621 4 R HA 0.730 5.069 4.340 -0.002 0.000 0.292 4 R C -0.989 175.513 176.300 0.336 0.000 0.969 4 R CA -0.501 55.753 56.100 0.256 0.000 0.887 4 R CB 2.376 32.746 30.300 0.116 0.000 1.180 4 R HN 0.009 nan 8.270 nan 0.000 0.450 5 A N 2.336 125.277 122.820 0.203 0.000 2.423 5 A HA 0.747 5.066 4.320 -0.002 0.000 0.304 5 A C -1.613 175.949 177.584 -0.036 0.000 1.104 5 A CA -0.728 51.306 52.037 -0.004 0.000 0.757 5 A CB 1.677 20.477 19.000 -0.333 0.000 1.313 5 A HN 0.524 nan 8.150 nan 0.000 0.423 6 L N 1.673 122.850 121.223 -0.078 0.000 2.372 6 L HA 0.689 5.028 4.340 -0.002 0.000 0.274 6 L C -1.404 175.329 176.870 -0.228 0.000 0.988 6 L CA -0.218 54.555 54.840 -0.112 0.000 0.833 6 L CB 1.033 43.059 42.059 -0.055 0.000 1.236 6 L HN 0.550 nan 8.230 nan 0.000 0.410 7 I N 5.924 126.354 120.570 -0.232 0.000 2.330 7 I HA 0.425 4.594 4.170 -0.002 0.000 0.289 7 I C -0.632 175.277 176.117 -0.347 0.000 1.001 7 I CA -0.920 60.215 61.300 -0.275 0.000 1.193 7 I CB 1.722 39.604 38.000 -0.197 0.000 1.345 7 I HN 0.247 nan 8.210 nan 0.000 0.461 8 V N 7.094 126.702 119.914 -0.511 0.000 2.328 8 V HA 0.288 4.407 4.120 -0.002 0.000 0.278 8 V C -0.139 175.740 176.094 -0.358 0.000 1.021 8 V CA -0.602 61.344 62.300 -0.591 0.000 0.838 8 V CB 1.490 32.688 31.823 -1.042 0.000 0.999 8 V HN 0.458 nan 8.190 nan 0.000 0.447 9 L N 5.113 126.198 121.223 -0.231 0.000 2.307 9 L HA 0.825 5.164 4.340 -0.002 0.000 0.282 9 L C 0.463 177.331 176.870 -0.004 0.000 1.051 9 L CA 0.089 54.889 54.840 -0.068 0.000 0.804 9 L CB 1.433 43.481 42.059 -0.019 0.000 1.197 9 L HN 0.646 nan 8.230 nan 0.000 0.431 10 A N 4.789 127.680 122.820 0.118 0.000 3.218 10 A HA 0.479 4.798 4.320 -0.002 0.000 0.321 10 A C -0.736 177.043 177.584 0.326 0.000 1.012 10 A CA -0.329 51.821 52.037 0.187 0.000 0.948 10 A CB -0.704 18.364 19.000 0.112 0.000 1.050 10 A HN 0.798 nan 8.150 nan 0.000 0.492 11 H N -0.033 119.185 119.070 0.247 0.000 3.038 11 H HA 0.314 4.869 4.556 -0.002 0.000 0.362 11 H C 0.627 175.814 175.328 -0.235 0.000 1.167 11 H CA 0.315 56.382 56.048 0.032 0.000 1.197 11 H CB 2.470 32.251 29.762 0.032 0.000 1.840 11 H HN 0.352 nan 8.280 nan 0.000 0.540 12 S N 2.173 117.551 115.700 -0.536 0.000 2.501 12 S HA 0.090 4.559 4.470 -0.002 0.000 0.220 12 S C -0.033 174.486 174.600 -0.135 0.000 0.997 12 S CA -0.074 57.743 58.200 -0.639 0.000 0.919 12 S CB 0.334 62.864 63.200 -1.117 0.000 0.778 12 S HN 0.447 nan 8.310 nan 0.000 0.523 13 E N 1.657 121.922 120.200 0.107 0.000 2.133 13 E HA 0.298 4.647 4.350 -0.002 0.000 0.274 13 E C 0.168 176.628 176.600 -0.232 0.000 0.930 13 E CA -0.422 55.937 56.400 -0.069 0.000 0.770 13 E CB 1.355 31.041 29.700 -0.023 0.000 1.104 13 E HN 0.296 nan 8.360 nan 0.000 0.403 14 R N 1.717 121.997 120.500 -0.366 0.000 2.285 14 R HA -0.102 4.237 4.340 -0.002 0.000 0.213 14 R C 1.434 177.394 176.300 -0.566 0.000 1.068 14 R CA 1.633 57.249 56.100 -0.807 0.000 1.004 14 R CB 0.083 29.966 30.300 -0.695 0.000 0.873 14 R HN 0.581 nan 8.270 nan 0.000 0.467 15 T N -1.978 112.405 114.554 -0.285 0.000 2.894 15 T HA -0.039 4.310 4.350 -0.002 0.000 0.258 15 T C 1.147 175.779 174.700 -0.114 0.000 1.043 15 T CA 0.451 62.457 62.100 -0.157 0.000 1.141 15 T CB -0.388 68.419 68.868 -0.102 0.000 0.873 15 T HN 0.267 nan 8.240 nan 0.000 0.449 16 S N 1.184 116.767 115.700 -0.194 0.000 2.536 16 S HA -0.069 4.400 4.470 -0.002 0.000 0.294 16 S C 0.690 175.237 174.600 -0.089 0.000 1.289 16 S CA -0.389 57.659 58.200 -0.253 0.000 1.035 16 S CB -0.301 62.383 63.200 -0.860 0.000 0.783 16 S HN 0.307 nan 8.310 nan 0.000 0.497 17 F N 2.815 122.665 119.950 -0.167 0.000 2.186 17 F HA -0.073 4.453 4.527 -0.002 0.000 0.299 17 F C 2.127 177.864 175.800 -0.105 0.000 1.090 17 F CA 1.772 59.710 58.000 -0.104 0.000 1.307 17 F CB -0.639 38.300 39.000 -0.101 0.000 1.019 17 F HN 0.696 nan 8.300 nan 0.000 0.489 18 N N -0.348 118.269 118.700 -0.139 0.000 2.018 18 N HA -0.311 4.428 4.740 -0.002 0.000 0.196 18 N C 1.944 177.347 175.510 -0.179 0.000 1.043 18 N CA 1.988 54.937 53.050 -0.169 0.000 0.856 18 N CB -0.985 37.471 38.487 -0.053 0.000 1.042 18 N HN 0.415 nan 8.380 nan 0.000 0.423 19 Y N 1.731 121.878 120.300 -0.254 0.000 2.193 19 Y HA -0.247 4.302 4.550 -0.002 0.000 0.285 19 Y C 2.358 178.146 175.900 -0.187 0.000 1.166 19 Y CA 1.782 59.773 58.100 -0.180 0.000 1.181 19 Y CB -0.414 37.947 38.460 -0.165 0.000 0.976 19 Y HN 0.106 nan 8.280 nan 0.000 0.520 20 A N -0.273 122.450 122.820 -0.162 0.000 1.969 20 A HA -0.167 4.152 4.320 -0.002 0.000 0.218 20 A C 2.177 179.564 177.584 -0.329 0.000 1.169 20 A CA 1.719 53.607 52.037 -0.248 0.000 0.635 20 A CB -0.566 18.261 19.000 -0.288 0.000 0.810 20 A HN 0.488 nan 8.150 nan 0.000 0.445 21 M N -0.523 118.828 119.600 -0.416 0.000 2.200 21 M HA -0.073 4.406 4.480 -0.002 0.000 0.265 21 M C 2.136 178.423 176.300 -0.021 0.000 1.066 21 M CA 1.348 56.509 55.300 -0.233 0.000 1.127 21 M CB -0.833 31.529 32.600 -0.396 0.000 1.379 21 M HN 0.410 nan 8.290 nan 0.000 0.420 22 K N 0.820 121.120 120.400 -0.167 0.000 2.002 22 K HA -0.164 4.155 4.320 -0.002 0.000 0.209 22 K C 1.738 178.197 176.600 -0.236 0.000 1.048 22 K CA 1.373 57.549 56.287 -0.185 0.000 0.930 22 K CB -0.103 32.213 32.500 -0.307 0.000 0.714 22 K HN 0.201 nan 8.250 nan 0.000 0.438 23 E N 0.518 120.504 120.200 -0.357 0.000 2.058 23 E HA -0.173 4.176 4.350 -0.002 0.000 0.194 23 E C 1.967 178.464 176.600 -0.172 0.000 0.997 23 E CA 1.248 57.473 56.400 -0.292 0.000 0.801 23 E CB -0.323 29.198 29.700 -0.298 0.000 0.746 23 E HN 0.404 nan 8.360 nan 0.000 0.450 24 A N 1.594 124.336 122.820 -0.131 0.000 1.865 24 A HA -0.158 4.161 4.320 -0.002 0.000 0.217 24 A C 2.469 179.957 177.584 -0.160 0.000 1.191 24 A CA 2.528 54.509 52.037 -0.092 0.000 0.623 24 A CB -0.835 18.159 19.000 -0.011 0.000 0.826 24 A HN 0.291 nan 8.150 nan 0.000 0.444 25 A N -0.100 122.608 122.820 -0.188 0.000 1.859 25 A HA 0.052 4.371 4.320 -0.002 0.000 0.217 25 A C 2.574 179.985 177.584 -0.288 0.000 1.198 25 A CA 2.744 54.560 52.037 -0.368 0.000 0.629 25 A CB -1.319 17.511 19.000 -0.283 0.000 0.830 25 A HN 1.279 nan 8.150 nan 0.000 0.446 26 A N -0.401 122.293 122.820 -0.211 0.000 1.948 26 A HA 0.054 4.373 4.320 -0.002 0.000 0.220 26 A C 2.495 179.997 177.584 -0.136 0.000 1.177 26 A CA 2.521 54.454 52.037 -0.173 0.000 0.636 26 A CB -1.034 17.876 19.000 -0.150 0.000 0.815 26 A HN 1.167 nan 8.150 nan 0.000 0.449 27 A N -0.315 122.428 122.820 -0.129 0.000 1.873 27 A HA 0.205 4.524 4.320 -0.002 0.000 0.215 27 A C 2.550 180.080 177.584 -0.090 0.000 1.186 27 A CA 2.109 54.091 52.037 -0.091 0.000 0.616 27 A CB -1.134 17.818 19.000 -0.081 0.000 0.823 27 A HN 1.073 nan 8.150 nan 0.000 0.442 28 A N -0.382 122.356 122.820 -0.137 0.000 1.845 28 A HA -0.043 4.276 4.320 -0.002 0.000 0.215 28 A C 2.033 179.558 177.584 -0.099 0.000 1.195 28 A CA 1.779 53.734 52.037 -0.136 0.000 0.616 28 A CB -0.670 18.193 19.000 -0.228 0.000 0.832 28 A HN 0.376 nan 8.150 nan 0.000 0.443 29 L N 0.121 121.235 121.223 -0.182 0.000 2.012 29 L HA -0.189 4.150 4.340 -0.002 0.000 0.210 29 L C 2.394 179.351 176.870 0.145 0.000 1.073 29 L CA 2.132 56.891 54.840 -0.135 0.000 0.748 29 L CB -1.292 40.475 42.059 -0.488 0.000 0.891 29 L HN 0.433 nan 8.230 nan 0.000 0.431 30 K N -0.365 120.061 120.400 0.043 0.000 2.063 30 K HA -0.240 4.078 4.320 -0.002 0.000 0.208 30 K C 2.075 178.713 176.600 0.063 0.000 1.048 30 K CA 1.392 57.720 56.287 0.068 0.000 0.928 30 K CB -0.193 32.315 32.500 0.013 0.000 0.713 30 K HN 0.235 nan 8.250 nan 0.000 0.442 31 K N 1.304 121.725 120.400 0.035 0.000 2.152 31 K HA -0.139 4.180 4.320 -0.002 0.000 0.206 31 K C 1.390 178.017 176.600 0.045 0.000 1.048 31 K CA 1.228 57.530 56.287 0.025 0.000 0.933 31 K CB 0.207 32.711 32.500 0.005 0.000 0.721 31 K HN -0.110 nan 8.250 nan 0.000 0.447 32 K N -0.435 120.026 120.400 0.101 0.000 2.458 32 K HA 0.039 4.358 4.320 -0.002 0.000 0.194 32 K C 0.737 177.356 176.600 0.032 0.000 1.024 32 K CA 0.799 57.148 56.287 0.104 0.000 1.108 32 K CB 0.670 33.301 32.500 0.219 0.000 0.846 32 K HN 0.507 nan 8.250 nan 0.000 0.518 33 G N 0.720 109.544 108.800 0.040 0.000 2.157 33 G HA2 -0.212 3.746 3.960 -0.002 0.000 0.239 33 G HA3 -0.212 3.746 3.960 -0.002 0.000 0.239 33 G C -0.343 174.531 174.900 -0.044 0.000 0.982 33 G CA -0.232 44.844 45.100 -0.040 0.000 0.650 33 G HN 0.208 nan 8.290 nan 0.000 0.527 34 W N 1.477 122.730 121.300 -0.078 0.000 2.237 34 W HA 0.546 5.205 4.660 -0.002 0.000 0.335 34 W C 0.876 177.353 176.519 -0.071 0.000 1.230 34 W CA -0.089 57.205 57.345 -0.086 0.000 1.253 34 W CB 0.594 29.999 29.460 -0.091 0.000 1.129 34 W HN 0.358 nan 8.180 nan 0.000 0.590 35 E N 1.108 121.432 120.200 0.205 0.000 2.073 35 E HA 0.448 4.796 4.350 -0.002 0.000 0.269 35 E C -1.225 175.437 176.600 0.104 0.000 0.917 35 E CA -0.618 55.845 56.400 0.104 0.000 0.757 35 E CB 0.873 30.605 29.700 0.054 0.000 1.111 35 E HN 0.166 nan 8.360 nan 0.000 0.410 36 V N 3.760 123.705 119.914 0.052 0.000 2.509 36 V HA 0.258 4.377 4.120 -0.002 0.000 0.284 36 V C 0.022 176.106 176.094 -0.017 0.000 1.047 36 V CA -0.719 61.578 62.300 -0.006 0.000 0.952 36 V CB 1.396 33.181 31.823 -0.063 0.000 0.988 36 V HN 0.589 nan 8.190 nan 0.000 0.469 37 V N 4.311 124.208 119.914 -0.029 0.000 2.540 37 V HA 0.466 4.585 4.120 -0.002 0.000 0.302 37 V C -0.098 175.957 176.094 -0.066 0.000 1.035 37 V CA -0.687 61.598 62.300 -0.026 0.000 0.873 37 V CB 1.801 33.627 31.823 0.005 0.000 0.992 37 V HN 0.939 nan 8.190 nan 0.000 0.428 38 E N 1.632 121.794 120.200 -0.065 0.000 2.232 38 E HA 0.679 5.028 4.350 -0.002 0.000 0.264 38 E C -0.709 175.830 176.600 -0.101 0.000 0.973 38 E CA -0.596 55.744 56.400 -0.100 0.000 0.849 38 E CB 1.876 31.524 29.700 -0.086 0.000 1.198 38 E HN 0.560 nan 8.360 nan 0.000 0.407 39 S N 1.371 116.974 115.700 -0.162 0.000 2.486 39 S HA 0.021 4.490 4.470 -0.002 0.000 0.144 39 S C -1.118 173.359 174.600 -0.205 0.000 1.542 39 S CA -0.530 57.551 58.200 -0.198 0.000 1.262 39 S CB 0.220 63.211 63.200 -0.348 0.000 1.462 39 S HN 0.440 nan 8.310 nan 0.000 0.381 40 D N 3.079 123.431 120.400 -0.080 0.000 2.540 40 D HA 0.070 4.709 4.640 -0.002 0.000 0.237 40 D C 1.521 177.833 176.300 0.020 0.000 1.181 40 D CA -0.044 53.957 54.000 0.002 0.000 1.119 40 D CB -0.131 40.718 40.800 0.082 0.000 1.119 40 D HN 0.468 nan 8.370 nan 0.000 0.498 41 L N 1.988 123.162 121.223 -0.082 0.000 2.082 41 L HA -0.330 4.009 4.340 -0.002 0.000 0.223 41 L C 1.748 178.640 176.870 0.037 0.000 1.086 41 L CA 1.577 56.367 54.840 -0.084 0.000 0.793 41 L CB -0.683 41.245 42.059 -0.217 0.000 0.896 41 L HN 0.419 nan 8.230 nan 0.000 0.441 42 Y N -0.423 119.909 120.300 0.053 0.000 2.109 42 Y HA -0.183 4.366 4.550 -0.002 0.000 0.285 42 Y C 2.655 178.598 175.900 0.072 0.000 1.131 42 Y CA 1.449 59.591 58.100 0.070 0.000 1.121 42 Y CB -0.640 37.857 38.460 0.062 0.000 0.987 42 Y HN 0.105 nan 8.280 nan 0.000 0.495 43 A N -0.522 122.443 122.820 0.243 0.000 2.076 43 A HA -0.236 4.083 4.320 -0.002 0.000 0.220 43 A C 2.147 179.806 177.584 0.127 0.000 1.160 43 A CA 1.831 53.962 52.037 0.155 0.000 0.653 43 A CB -0.790 18.288 19.000 0.130 0.000 0.801 43 A HN 0.543 nan 8.150 nan 0.000 0.455 44 M N -1.995 117.685 119.600 0.133 0.000 2.506 44 M HA 0.010 4.489 4.480 -0.002 0.000 0.260 44 M C 0.976 177.361 176.300 0.140 0.000 1.104 44 M CA 0.871 56.252 55.300 0.136 0.000 1.112 44 M CB -0.119 32.577 32.600 0.161 0.000 1.401 44 M HN 0.717 nan 8.290 nan 0.000 0.473 45 N N -0.188 118.587 118.700 0.125 0.000 2.878 45 N HA -0.232 4.507 4.740 -0.002 0.000 0.247 45 N C -0.249 175.301 175.510 0.066 0.000 1.021 45 N CA -0.360 52.737 53.050 0.079 0.000 0.873 45 N CB -1.009 37.515 38.487 0.061 0.000 1.128 45 N HN 0.263 nan 8.380 nan 0.000 0.571 46 F N 2.813 122.753 119.950 -0.018 0.000 2.604 46 F HA -0.009 4.517 4.527 -0.001 0.000 0.393 46 F C 0.871 176.655 175.800 -0.027 0.000 1.043 46 F CA 0.805 58.805 58.000 -0.000 0.000 1.227 46 F CB 0.069 39.087 39.000 0.030 0.000 1.016 46 F HN 0.136 nan 8.300 nan 0.000 0.556 47 N N 7.558 125.791 118.700 -0.779 0.000 2.497 47 N HA 0.231 4.970 4.740 -0.002 0.000 0.271 47 N C -2.008 173.151 175.510 -0.585 0.000 1.142 47 N CA -1.410 51.322 53.050 -0.531 0.000 0.965 47 N CB 1.086 39.335 38.487 -0.397 0.000 1.077 47 N HN 0.358 nan 8.380 nan 0.000 0.462 48 P HA 0.192 nan 4.420 nan 0.000 0.282 48 P C -0.475 176.793 177.300 -0.054 0.000 1.327 48 P CA 0.097 63.176 63.100 -0.035 0.000 0.949 48 P CB 0.650 32.367 31.700 0.028 0.000 1.445 49 I N 3.126 123.639 120.570 -0.095 0.000 2.315 49 I HA 0.215 4.384 4.170 -0.002 0.000 0.291 49 I C 1.208 177.264 176.117 -0.101 0.000 1.006 49 I CA -1.785 59.464 61.300 -0.085 0.000 1.265 49 I CB 0.616 38.575 38.000 -0.069 0.000 1.387 49 I HN -0.096 nan 8.210 nan 0.000 0.475 50 I N 4.451 124.926 120.570 -0.158 0.000 2.556 50 I HA 0.445 4.614 4.170 -0.002 0.000 0.284 50 I C 0.417 176.471 176.117 -0.105 0.000 1.114 50 I CA 0.204 61.348 61.300 -0.260 0.000 1.418 50 I CB 0.490 38.033 38.000 -0.763 0.000 1.394 50 I HN 0.681 nan 8.210 nan 0.000 0.552 51 S N 4.049 119.804 115.700 0.092 0.000 2.656 51 S HA 0.491 4.960 4.470 -0.002 0.000 0.273 51 S C 0.428 175.180 174.600 0.253 0.000 1.168 51 S CA -1.155 57.136 58.200 0.152 0.000 0.817 51 S CB 1.956 65.175 63.200 0.033 0.000 1.146 51 S HN 0.720 nan 8.310 nan 0.000 0.475 52 R N 1.134 121.617 120.500 -0.029 0.000 2.152 52 R HA -0.056 4.283 4.340 -0.002 0.000 0.232 52 R C 1.533 177.783 176.300 -0.084 0.000 1.117 52 R CA 1.511 57.419 56.100 -0.321 0.000 0.981 52 R CB -0.485 29.407 30.300 -0.681 0.000 0.870 52 R HN 0.793 nan 8.270 nan 0.000 0.451 53 K N 0.718 121.097 120.400 -0.036 0.000 2.668 53 K HA -0.043 4.276 4.320 -0.002 0.000 0.204 53 K C -0.180 176.436 176.600 0.027 0.000 1.016 53 K CA 0.843 57.121 56.287 -0.016 0.000 1.131 53 K CB 0.325 32.809 32.500 -0.027 0.000 0.891 53 K HN -0.021 nan 8.250 nan 0.000 0.499 54 D N 0.438 120.887 120.400 0.082 0.000 2.423 54 D HA 0.125 4.764 4.640 -0.002 0.000 0.208 54 D C -0.410 175.918 176.300 0.047 0.000 1.068 54 D CA 0.164 54.222 54.000 0.097 0.000 0.860 54 D CB 0.372 41.313 40.800 0.235 0.000 0.992 54 D HN 0.211 nan 8.370 nan 0.000 0.504 55 I N 1.363 121.960 120.570 0.045 0.000 2.328 55 I HA 0.136 4.305 4.170 -0.002 0.000 0.287 55 I C 0.357 176.523 176.117 0.081 0.000 1.012 55 I CA -0.767 60.561 61.300 0.047 0.000 1.195 55 I CB 1.274 39.317 38.000 0.071 0.000 1.350 55 I HN -0.234 nan 8.210 nan 0.000 0.464 56 T N 2.600 117.218 114.554 0.107 0.000 2.817 56 T HA 0.802 5.151 4.350 -0.002 0.000 0.293 56 T C 0.572 175.341 174.700 0.115 0.000 0.964 56 T CA 0.129 62.281 62.100 0.085 0.000 1.085 56 T CB 1.269 70.177 68.868 0.067 0.000 0.921 56 T HN 1.189 nan 8.240 nan 0.000 0.502 57 G N 2.669 111.487 108.800 0.030 0.000 2.443 57 G HA2 -0.027 3.932 3.960 -0.002 0.000 0.209 57 G HA3 -0.027 3.932 3.960 -0.002 0.000 0.209 57 G C -1.266 173.618 174.900 -0.027 0.000 1.176 57 G CA -0.797 44.281 45.100 -0.037 0.000 1.074 57 G HN 0.901 nan 8.290 nan 0.000 0.577 58 K N 0.263 120.624 120.400 -0.065 0.000 2.324 58 K HA 0.641 4.960 4.320 -0.002 0.000 0.253 58 K C 0.349 176.963 176.600 0.022 0.000 0.932 58 K CA -0.738 55.535 56.287 -0.024 0.000 0.799 58 K CB 2.054 34.530 32.500 -0.040 0.000 1.154 58 K HN 0.494 nan 8.250 nan 0.000 0.425 59 L N 2.105 123.361 121.223 0.056 0.000 2.474 59 L HA 0.119 4.458 4.340 -0.002 0.000 0.259 59 L C 1.809 178.728 176.870 0.082 0.000 1.232 59 L CA -0.046 54.859 54.840 0.108 0.000 0.821 59 L CB 0.157 42.296 42.059 0.133 0.000 1.108 59 L HN 0.740 nan 8.230 nan 0.000 0.495 60 K N 0.053 120.509 120.400 0.093 0.000 2.098 60 K HA -0.072 4.247 4.320 -0.002 0.000 0.203 60 K C 0.233 176.867 176.600 0.057 0.000 1.051 60 K CA 1.009 57.332 56.287 0.061 0.000 0.957 60 K CB 0.315 32.847 32.500 0.053 0.000 0.738 60 K HN 0.643 nan 8.250 nan 0.000 0.447 61 D N 0.765 121.213 120.400 0.080 0.000 2.443 61 D HA 0.154 4.793 4.640 -0.002 0.000 0.281 61 D C -1.962 174.405 176.300 0.111 0.000 1.210 61 D CA -2.128 51.918 54.000 0.076 0.000 0.875 61 D CB 1.521 42.358 40.800 0.061 0.000 1.125 61 D HN 0.043 nan 8.370 nan 0.000 0.503 62 P HA -0.109 nan 4.420 nan 0.000 0.222 62 P C 1.218 178.567 177.300 0.082 0.000 1.147 62 P CA 0.506 63.656 63.100 0.082 0.000 0.790 62 P CB 0.481 32.200 31.700 0.032 0.000 0.780 63 A N 0.766 123.626 122.820 0.068 0.000 1.834 63 A HA -0.168 4.151 4.320 -0.002 0.000 0.216 63 A C 1.434 179.066 177.584 0.081 0.000 1.203 63 A CA 1.358 53.430 52.037 0.057 0.000 0.621 63 A CB -1.359 17.667 19.000 0.043 0.000 0.841 63 A HN 0.264 nan 8.150 nan 0.000 0.446 64 N N -0.719 118.034 118.700 0.090 0.000 2.626 64 N HA 0.394 5.133 4.740 -0.002 0.000 0.242 64 N C -1.450 174.148 175.510 0.146 0.000 1.005 64 N CA -0.468 52.643 53.050 0.101 0.000 0.905 64 N CB 0.650 39.171 38.487 0.056 0.000 1.128 64 N HN 0.327 nan 8.380 nan 0.000 0.512 65 F N 2.958 122.926 119.950 0.030 0.000 2.472 65 F HA 0.196 4.723 4.527 -0.000 0.000 0.364 65 F C -0.347 175.487 175.800 0.056 0.000 1.090 65 F CA -0.060 57.964 58.000 0.040 0.000 1.188 65 F CB 0.591 39.619 39.000 0.047 0.000 1.105 65 F HN 0.293 nan 8.300 nan 0.000 0.536 66 Q N 7.003 126.485 119.800 -0.530 0.000 2.381 66 Q HA 0.055 4.394 4.340 -0.002 0.000 0.263 66 Q C 0.326 175.887 176.000 -0.731 0.000 1.030 66 Q CA -0.445 55.065 55.803 -0.488 0.000 0.772 66 Q CB 1.115 29.734 28.738 -0.197 0.000 1.232 66 Q HN 0.963 nan 8.270 nan 0.000 0.476 67 Y N 5.676 125.418 120.300 -0.929 0.000 2.151 67 Y HA -0.202 4.347 4.550 -0.002 0.000 0.284 67 Y C -1.005 174.756 175.900 -0.231 0.000 1.166 67 Y CA 2.259 59.998 58.100 -0.603 0.000 1.163 67 Y CB -0.582 37.725 38.460 -0.255 0.000 0.974 67 Y HN 0.506 nan 8.280 nan 0.000 0.511 68 P HA -0.218 nan 4.420 nan 0.000 0.212 68 P C 1.608 178.845 177.300 -0.104 0.000 1.180 68 P CA 2.581 65.687 63.100 0.011 0.000 0.906 68 P CB -0.388 31.368 31.700 0.094 0.000 0.782 69 A N 0.136 122.898 122.820 -0.096 0.000 1.869 69 A HA -0.293 4.026 4.320 -0.002 0.000 0.218 69 A C 2.215 179.731 177.584 -0.114 0.000 1.203 69 A CA 2.116 54.100 52.037 -0.088 0.000 0.638 69 A CB -1.554 17.406 19.000 -0.066 0.000 0.831 69 A HN 0.109 nan 8.150 nan 0.000 0.450 70 E N 0.369 120.479 120.200 -0.149 0.000 2.048 70 E HA -0.208 4.141 4.350 -0.002 0.000 0.202 70 E C 2.535 179.039 176.600 -0.159 0.000 1.021 70 E CA 1.913 58.255 56.400 -0.096 0.000 0.825 70 E CB -0.869 28.832 29.700 0.002 0.000 0.756 70 E HN 0.795 nan 8.360 nan 0.000 0.454 71 S N 0.605 116.111 115.700 -0.323 0.000 2.382 71 S HA -0.109 4.360 4.470 -0.002 0.000 0.228 71 S C 2.338 176.832 174.600 -0.177 0.000 1.027 71 S CA 1.261 59.261 58.200 -0.334 0.000 0.991 71 S CB -0.712 62.131 63.200 -0.596 0.000 0.823 71 S HN 0.042 nan 8.310 nan 0.000 0.469 72 V N 1.857 121.679 119.914 -0.153 0.000 2.255 72 V HA -0.142 3.977 4.120 -0.002 0.000 0.247 72 V C 2.472 178.541 176.094 -0.042 0.000 1.051 72 V CA 1.890 64.127 62.300 -0.105 0.000 1.018 72 V CB -0.873 30.863 31.823 -0.145 0.000 0.641 72 V HN 0.417 nan 8.190 nan 0.000 0.445 73 L N 0.918 122.099 121.223 -0.070 0.000 1.955 73 L HA -0.163 4.176 4.340 -0.002 0.000 0.213 73 L C 2.494 179.283 176.870 -0.134 0.000 1.072 73 L CA 2.569 57.379 54.840 -0.050 0.000 0.755 73 L CB -1.130 40.921 42.059 -0.014 0.000 0.888 73 L HN 0.266 nan 8.230 nan 0.000 0.432 74 A N -2.048 120.601 122.820 -0.286 0.000 2.148 74 A HA -0.312 4.007 4.320 -0.002 0.000 0.222 74 A C 2.213 179.566 177.584 -0.385 0.000 1.161 74 A CA 2.068 53.684 52.037 -0.702 0.000 0.662 74 A CB -1.123 17.562 19.000 -0.523 0.000 0.799 74 A HN 0.712 nan 8.150 nan 0.000 0.466 75 Y N 0.014 120.154 120.300 -0.268 0.000 2.231 75 Y HA -0.030 4.519 4.550 -0.002 0.000 0.294 75 Y C 2.150 177.975 175.900 -0.125 0.000 1.120 75 Y CA 1.675 59.667 58.100 -0.181 0.000 1.141 75 Y CB -0.014 38.362 38.460 -0.139 0.000 1.022 75 Y HN 0.092 nan 8.280 nan 0.000 0.523 76 K N 0.777 121.113 120.400 -0.107 0.000 1.985 76 K HA -0.183 4.136 4.320 -0.002 0.000 0.210 76 K C 1.930 178.441 176.600 -0.149 0.000 1.047 76 K CA 1.989 58.190 56.287 -0.143 0.000 0.932 76 K CB -0.632 31.851 32.500 -0.029 0.000 0.716 76 K HN 0.461 nan 8.250 nan 0.000 0.439 77 E N -0.540 119.622 120.200 -0.063 0.000 2.265 77 E HA -0.084 4.265 4.350 -0.002 0.000 0.196 77 E C 0.693 177.322 176.600 0.047 0.000 0.996 77 E CA 0.747 57.174 56.400 0.045 0.000 0.832 77 E CB -0.032 29.820 29.700 0.253 0.000 0.756 77 E HN 0.571 nan 8.360 nan 0.000 0.491 78 G N 1.487 110.233 108.800 -0.090 0.000 2.132 78 G HA2 -0.242 3.717 3.960 -0.002 0.000 0.228 78 G HA3 -0.242 3.717 3.960 -0.002 0.000 0.228 78 G C 0.127 175.032 174.900 0.010 0.000 1.000 78 G CA 0.323 45.369 45.100 -0.090 0.000 0.693 78 G HN 0.531 nan 8.290 nan 0.000 0.515 79 H N -1.124 117.911 119.070 -0.058 0.000 2.505 79 H HA 0.586 5.141 4.556 -0.002 0.000 0.260 79 H C 0.371 175.686 175.328 -0.022 0.000 1.232 79 H CA -0.825 55.201 56.048 -0.037 0.000 0.991 79 H CB -0.203 29.541 29.762 -0.030 0.000 1.729 79 H HN 0.335 nan 8.280 nan 0.000 0.561 80 L N 0.900 122.071 121.223 -0.086 0.000 2.379 80 L HA 0.181 4.520 4.340 -0.002 0.000 0.269 80 L C 0.912 177.778 176.870 -0.006 0.000 1.084 80 L CA -0.714 54.090 54.840 -0.060 0.000 0.802 80 L CB 1.575 43.604 42.059 -0.050 0.000 1.175 80 L HN 0.224 nan 8.230 nan 0.000 0.448 81 S N 2.395 118.101 115.700 0.009 0.000 2.558 81 S HA 0.013 4.482 4.470 -0.002 0.000 0.293 81 S C -1.500 173.111 174.600 0.019 0.000 1.292 81 S CA -0.907 57.302 58.200 0.016 0.000 1.063 81 S CB 0.705 63.914 63.200 0.015 0.000 0.831 81 S HN 0.386 nan 8.310 nan 0.000 0.499 82 P HA -0.171 nan 4.420 nan 0.000 0.218 82 P C 0.896 178.225 177.300 0.049 0.000 1.146 82 P CA 1.344 64.461 63.100 0.027 0.000 0.820 82 P CB 0.008 31.722 31.700 0.024 0.000 0.778 83 D N -1.231 119.204 120.400 0.059 0.000 2.249 83 D HA -0.067 4.572 4.640 -0.002 0.000 0.205 83 D C 1.858 178.261 176.300 0.172 0.000 0.962 83 D CA 0.711 54.782 54.000 0.120 0.000 0.860 83 D CB -0.975 39.887 40.800 0.103 0.000 0.955 83 D HN 0.212 nan 8.370 nan 0.000 0.505 84 I N 0.487 121.121 120.570 0.105 0.000 2.277 84 I HA -0.185 3.984 4.170 -0.002 0.000 0.243 84 I C 2.515 178.644 176.117 0.020 0.000 1.094 84 I CA 0.409 61.759 61.300 0.083 0.000 1.393 84 I CB -0.029 38.000 38.000 0.048 0.000 1.078 84 I HN -0.125 nan 8.210 nan 0.000 0.417 85 V N 1.395 121.315 119.914 0.009 0.000 2.252 85 V HA -0.360 3.759 4.120 -0.002 0.000 0.249 85 V C 2.790 178.891 176.094 0.010 0.000 1.056 85 V CA 2.196 64.487 62.300 -0.016 0.000 1.022 85 V CB -1.134 30.683 31.823 -0.010 0.000 0.641 85 V HN 0.516 nan 8.190 nan 0.000 0.445 86 A N -0.634 122.216 122.820 0.050 0.000 1.948 86 A HA -0.249 4.070 4.320 -0.002 0.000 0.220 86 A C 2.211 179.856 177.584 0.101 0.000 1.177 86 A CA 1.970 54.053 52.037 0.076 0.000 0.636 86 A CB -0.411 18.646 19.000 0.095 0.000 0.815 86 A HN 0.573 nan 8.150 nan 0.000 0.449 87 E N -0.163 120.109 120.200 0.120 0.000 2.076 87 E HA -0.150 4.199 4.350 -0.002 0.000 0.190 87 E C 2.217 178.905 176.600 0.146 0.000 0.979 87 E CA 1.160 57.661 56.400 0.169 0.000 0.807 87 E CB -0.491 29.310 29.700 0.169 0.000 0.761 87 E HN 0.803 nan 8.360 nan 0.000 0.454 88 Q N 0.697 120.494 119.800 -0.004 0.000 2.234 88 Q HA -0.151 4.188 4.340 -0.002 0.000 0.206 88 Q C 2.159 178.219 176.000 0.099 0.000 0.980 88 Q CA 1.153 56.876 55.803 -0.134 0.000 0.869 88 Q CB -0.159 28.132 28.738 -0.745 0.000 0.912 88 Q HN 0.126 nan 8.270 nan 0.000 0.436 89 K N 1.551 122.000 120.400 0.082 0.000 2.057 89 K HA -0.143 4.176 4.320 -0.002 0.000 0.206 89 K C 1.729 178.421 176.600 0.152 0.000 1.050 89 K CA 1.119 57.476 56.287 0.117 0.000 0.935 89 K CB 0.165 32.711 32.500 0.076 0.000 0.715 89 K HN 0.029 nan 8.250 nan 0.000 0.439 90 K N 0.735 121.228 120.400 0.156 0.000 2.097 90 K HA -0.094 4.225 4.320 -0.002 0.000 0.205 90 K C 2.176 178.888 176.600 0.186 0.000 1.050 90 K CA 0.992 57.368 56.287 0.148 0.000 0.938 90 K CB -0.094 32.487 32.500 0.136 0.000 0.718 90 K HN 0.181 nan 8.250 nan 0.000 0.442 91 L N 1.088 122.473 121.223 0.270 0.000 2.027 91 L HA -0.185 4.154 4.340 -0.002 0.000 0.206 91 L C 2.502 179.511 176.870 0.232 0.000 1.074 91 L CA 1.371 56.387 54.840 0.294 0.000 0.745 91 L CB -0.136 42.206 42.059 0.470 0.000 0.898 91 L HN 0.170 nan 8.230 nan 0.000 0.433 92 E N 0.336 120.737 120.200 0.335 0.000 2.118 92 E HA -0.232 4.117 4.350 -0.002 0.000 0.195 92 E C 1.738 178.448 176.600 0.185 0.000 0.992 92 E CA 1.723 58.306 56.400 0.305 0.000 0.804 92 E CB -0.038 29.876 29.700 0.357 0.000 0.741 92 E HN 0.477 nan 8.360 nan 0.000 0.458 93 A N -0.391 122.522 122.820 0.156 0.000 2.195 93 A HA 0.517 4.836 4.320 -0.002 0.000 0.210 93 A C 1.146 178.797 177.584 0.112 0.000 1.165 93 A CA 0.467 52.574 52.037 0.116 0.000 0.806 93 A CB -0.139 18.919 19.000 0.096 0.000 0.847 93 A HN 0.286 nan 8.150 nan 0.000 0.482 94 A N 0.069 122.966 122.820 0.129 0.000 2.354 94 A HA 0.480 4.799 4.320 -0.002 0.000 0.269 94 A C 0.274 177.970 177.584 0.186 0.000 1.109 94 A CA -0.198 51.926 52.037 0.144 0.000 0.800 94 A CB 0.361 19.441 19.000 0.133 0.000 1.045 94 A HN 0.279 nan 8.150 nan 0.000 0.489 95 D N 0.445 120.984 120.400 0.230 0.000 2.323 95 D HA 0.074 4.713 4.640 -0.002 0.000 0.218 95 D C 0.088 176.712 176.300 0.539 0.000 0.973 95 D CA 0.651 54.846 54.000 0.325 0.000 0.890 95 D CB 0.202 41.051 40.800 0.082 0.000 1.011 95 D HN 0.379 nan 8.370 nan 0.000 0.499 96 L N 1.068 122.539 121.223 0.412 0.000 2.334 96 L HA 0.419 4.757 4.340 -0.002 0.000 0.276 96 L C -1.142 175.803 176.870 0.126 0.000 1.014 96 L CA -0.679 54.344 54.840 0.306 0.000 0.815 96 L CB 2.123 44.185 42.059 0.005 0.000 1.268 96 L HN -0.307 nan 8.230 nan 0.000 0.428 97 V N 6.427 126.395 119.914 0.089 0.000 2.445 97 V HA 0.404 4.523 4.120 -0.002 0.000 0.283 97 V C -0.116 175.900 176.094 -0.130 0.000 1.014 97 V CA -0.446 61.819 62.300 -0.059 0.000 0.852 97 V CB 1.163 33.004 31.823 0.029 0.000 1.021 97 V HN 0.617 nan 8.190 nan 0.000 0.435 98 I N 4.682 125.123 120.570 -0.215 0.000 2.342 98 I HA 0.408 4.577 4.170 -0.002 0.000 0.291 98 I C -0.752 175.179 176.117 -0.310 0.000 1.010 98 I CA -0.053 61.190 61.300 -0.096 0.000 1.308 98 I CB 1.032 39.022 38.000 -0.017 0.000 1.400 98 I HN 0.416 nan 8.210 nan 0.000 0.488 99 F N 4.837 124.805 119.950 0.030 0.000 2.325 99 F HA 0.303 4.829 4.527 -0.002 0.000 0.369 99 F C 0.320 176.227 175.800 0.178 0.000 1.095 99 F CA -0.691 57.334 58.000 0.041 0.000 1.082 99 F CB 1.018 40.063 39.000 0.074 0.000 1.289 99 F HN 0.386 nan 8.300 nan 0.000 0.462 100 Q N 5.461 125.370 119.800 0.181 0.000 2.322 100 Q HA 0.601 4.940 4.340 -0.002 0.000 0.256 100 Q C -1.271 174.904 176.000 0.292 0.000 0.960 100 Q CA -0.324 55.558 55.803 0.131 0.000 0.934 100 Q CB 0.574 29.313 28.738 0.002 0.000 1.200 100 Q HN 0.481 nan 8.270 nan 0.000 0.435 101 F N 1.787 121.723 119.950 -0.023 0.000 2.744 101 F HA 0.708 5.234 4.527 -0.002 0.000 0.311 101 F C -3.097 172.710 175.800 0.011 0.000 1.144 101 F CA -2.224 55.788 58.000 0.020 0.000 0.938 101 F CB 1.060 40.078 39.000 0.029 0.000 1.292 101 F HN 0.331 nan 8.300 nan 0.000 0.444 102 P HA 0.280 nan 4.420 nan 0.000 0.297 102 P C -0.749 176.565 177.300 0.025 0.000 1.331 102 P CA -0.110 62.980 63.100 -0.018 0.000 0.803 102 P CB 1.978 33.738 31.700 0.100 0.000 0.929 103 L N 4.104 125.237 121.223 -0.152 0.000 2.578 103 L HA 0.003 4.342 4.340 -0.002 0.000 0.279 103 L C 0.011 176.859 176.870 -0.037 0.000 1.227 103 L CA 1.373 56.185 54.840 -0.045 0.000 0.900 103 L CB -0.332 41.611 42.059 -0.194 0.000 1.144 103 L HN 0.381 nan 8.230 nan 0.000 0.496 104 Q N 4.674 124.504 119.800 0.050 0.000 2.292 104 Q HA 0.184 4.523 4.340 -0.002 0.000 0.270 104 Q C -1.184 174.881 176.000 0.107 0.000 1.024 104 Q CA -0.684 55.122 55.803 0.005 0.000 0.768 104 Q CB 1.176 29.991 28.738 0.127 0.000 1.250 104 Q HN 0.763 nan 8.270 nan 0.000 0.447 105 W N 3.235 124.510 121.300 -0.041 0.000 6.840 105 W HA -0.284 4.375 4.660 -0.002 0.000 0.413 105 W C -0.514 176.149 176.519 0.240 0.000 1.605 105 W CA 0.300 57.707 57.345 0.103 0.000 1.122 105 W CB -1.766 27.781 29.460 0.145 0.000 2.811 105 W HN 0.871 nan 8.180 nan 0.000 1.578 106 F N -1.742 118.292 119.950 0.139 0.000 3.093 106 F HA -0.260 4.266 4.527 -0.002 0.000 0.283 106 F C 1.319 177.201 175.800 0.138 0.000 0.848 106 F CA 1.326 59.394 58.000 0.114 0.000 1.059 106 F CB -1.596 37.478 39.000 0.124 0.000 1.191 106 F HN 0.321 nan 8.300 nan 0.000 0.514 107 G N -1.158 107.791 108.800 0.249 0.000 2.827 107 G HA2 0.643 4.602 3.960 -0.002 0.000 0.296 107 G HA3 0.643 4.602 3.960 -0.002 0.000 0.296 107 G C -0.700 174.339 174.900 0.231 0.000 1.362 107 G CA -0.199 45.034 45.100 0.221 0.000 0.809 107 G HN 0.623 nan 8.290 nan 0.000 0.522 108 V N -1.561 118.411 119.914 0.098 0.000 2.953 108 V HA 0.626 4.745 4.120 -0.002 0.000 0.304 108 V C -2.333 173.775 176.094 0.023 0.000 1.073 108 V CA -1.771 60.462 62.300 -0.112 0.000 1.064 108 V CB 0.860 32.438 31.823 -0.408 0.000 1.047 108 V HN 0.479 nan 8.190 nan 0.000 0.478 109 P HA 0.228 nan 4.420 nan 0.000 0.269 109 P C 0.737 178.059 177.300 0.038 0.000 1.215 109 P CA 0.553 63.701 63.100 0.079 0.000 0.780 109 P CB 0.737 32.498 31.700 0.103 0.000 0.898 110 A N 3.287 126.142 122.820 0.059 0.000 1.917 110 A HA -0.224 4.095 4.320 -0.002 0.000 0.219 110 A C 2.035 179.625 177.584 0.010 0.000 1.182 110 A CA 1.670 53.728 52.037 0.034 0.000 0.633 110 A CB -1.574 17.446 19.000 0.033 0.000 0.819 110 A HN 0.687 nan 8.150 nan 0.000 0.448 111 I N -0.794 119.763 120.570 -0.022 0.000 2.361 111 I HA -0.181 3.988 4.170 -0.002 0.000 0.251 111 I C 2.139 178.246 176.117 -0.017 0.000 1.133 111 I CA 1.176 62.448 61.300 -0.046 0.000 1.413 111 I CB 0.001 37.861 38.000 -0.233 0.000 1.073 111 I HN 0.376 nan 8.210 nan 0.000 0.424 112 L N 0.644 121.813 121.223 -0.089 0.000 2.270 112 L HA -0.143 4.196 4.340 -0.002 0.000 0.210 112 L C 2.256 179.005 176.870 -0.201 0.000 1.104 112 L CA 1.380 56.086 54.840 -0.224 0.000 0.804 112 L CB -0.507 41.373 42.059 -0.298 0.000 0.937 112 L HN 0.215 nan 8.230 nan 0.000 0.450 113 K N 0.113 120.504 120.400 -0.015 0.000 2.167 113 K HA -0.012 4.307 4.320 -0.002 0.000 0.203 113 K C 1.890 178.558 176.600 0.112 0.000 1.052 113 K CA 1.306 57.667 56.287 0.123 0.000 0.956 113 K CB -0.400 32.153 32.500 0.087 0.000 0.735 113 K HN 0.258 nan 8.250 nan 0.000 0.451 114 G N -0.479 108.374 108.800 0.089 0.000 2.422 114 G HA2 -0.245 3.714 3.960 -0.002 0.000 0.218 114 G HA3 -0.245 3.714 3.960 -0.002 0.000 0.218 114 G C 1.364 176.395 174.900 0.219 0.000 1.140 114 G CA 0.535 45.705 45.100 0.116 0.000 0.775 114 G HN 0.514 nan 8.290 nan 0.000 0.545 115 W N 0.780 122.077 121.300 -0.006 0.000 2.363 115 W HA 0.041 4.700 4.660 -0.002 0.000 0.296 115 W C 1.956 178.356 176.519 -0.198 0.000 1.212 115 W CA 0.985 58.268 57.345 -0.103 0.000 1.260 115 W CB -0.151 28.979 29.460 -0.550 0.000 1.131 115 W HN 0.129 nan 8.180 nan 0.000 0.530 116 F N 1.036 120.986 119.950 -0.000 0.000 2.146 116 F HA -0.127 4.399 4.527 -0.001 0.000 0.298 116 F C 2.324 177.977 175.800 -0.245 0.000 1.096 116 F CA 1.925 59.670 58.000 -0.425 0.000 1.275 116 F CB -1.226 37.556 39.000 -0.363 0.000 1.008 116 F HN -0.044 nan 8.300 nan 0.000 0.480 117 E N -0.074 120.181 120.200 0.091 0.000 2.153 117 E HA -0.172 4.177 4.350 -0.002 0.000 0.194 117 E C 2.149 178.805 176.600 0.092 0.000 0.988 117 E CA 1.019 57.456 56.400 0.061 0.000 0.811 117 E CB -0.174 29.520 29.700 -0.010 0.000 0.746 117 E HN 0.467 nan 8.360 nan 0.000 0.466 118 R N 0.174 120.715 120.500 0.069 0.000 2.175 118 R HA 0.072 4.411 4.340 -0.002 0.000 0.202 118 R C 2.285 178.635 176.300 0.085 0.000 1.018 118 R CA 0.493 56.671 56.100 0.131 0.000 1.029 118 R CB 0.119 30.494 30.300 0.124 0.000 0.959 118 R HN 0.027 nan 8.270 nan 0.000 0.480 119 V N 0.669 120.513 119.914 -0.117 0.000 2.878 119 V HA -0.011 4.108 4.120 -0.002 0.000 0.250 119 V C 0.523 176.838 176.094 0.368 0.000 1.075 119 V CA 0.864 63.080 62.300 -0.140 0.000 1.096 119 V CB -0.245 31.064 31.823 -0.857 0.000 0.724 119 V HN 0.047 nan 8.190 nan 0.000 0.467 120 F N 2.013 122.040 119.950 0.128 0.000 2.605 120 F HA 0.410 4.936 4.527 -0.002 0.000 0.352 120 F C 0.307 176.296 175.800 0.315 0.000 1.236 120 F CA -1.441 56.748 58.000 0.314 0.000 1.267 120 F CB -0.656 38.513 39.000 0.283 0.000 1.632 120 F HN -0.054 nan 8.300 nan 0.000 0.639 121 I N 0.436 121.253 120.570 0.411 0.000 2.783 121 I HA 0.362 4.531 4.170 -0.002 0.000 0.312 121 I C 1.244 177.357 176.117 -0.007 0.000 0.988 121 I CA -0.770 60.656 61.300 0.209 0.000 1.182 121 I CB 0.749 38.747 38.000 -0.003 0.000 1.368 121 I HN 0.371 nan 8.210 nan 0.000 0.511 122 G N 1.716 110.359 108.800 -0.261 0.000 2.771 122 G HA2 0.134 4.093 3.960 -0.002 0.000 0.242 122 G HA3 0.134 4.093 3.960 -0.002 0.000 0.242 122 G C 0.613 175.155 174.900 -0.597 0.000 1.233 122 G CA 0.109 44.695 45.100 -0.857 0.000 0.858 122 G HN 0.798 nan 8.290 nan 0.000 0.591 123 E N -1.170 118.656 120.200 -0.623 0.000 4.807 123 E HA -0.340 4.009 4.350 -0.002 0.000 0.171 123 E C 1.412 177.766 176.600 -0.410 0.000 1.266 123 E CA 2.238 58.398 56.400 -0.401 0.000 2.327 123 E CB -1.312 28.276 29.700 -0.186 0.000 1.829 123 E HN 0.554 nan 8.360 nan 0.000 0.414 124 F N 0.809 120.314 119.950 -0.742 0.000 2.074 124 F HA 0.125 4.652 4.527 -0.000 0.000 0.293 124 F C 2.346 177.783 175.800 -0.605 0.000 1.116 124 F CA 2.735 60.310 58.000 -0.708 0.000 1.212 124 F CB -0.509 37.930 39.000 -0.935 0.000 0.998 124 F HN 0.139 nan 8.300 nan 0.000 0.471 125 A N -1.758 120.588 122.820 -0.790 0.000 2.014 125 A HA 0.225 4.543 4.320 -0.002 0.000 0.210 125 A C -0.370 176.716 177.584 -0.828 0.000 1.188 125 A CA 0.887 52.223 52.037 -1.168 0.000 0.731 125 A CB -0.617 18.015 19.000 -0.612 0.000 0.858 125 A HN 0.603 nan 8.150 nan 0.000 0.464 126 Y N -2.063 117.860 120.300 -0.628 0.000 2.655 126 Y HA 0.666 5.215 4.550 -0.002 0.000 0.336 126 Y C -0.865 174.753 175.900 -0.469 0.000 1.154 126 Y CA -1.019 56.755 58.100 -0.544 0.000 1.055 126 Y CB 0.669 38.954 38.460 -0.291 0.000 1.295 126 Y HN 0.078 nan 8.280 nan 0.000 0.465 127 T N -1.666 112.597 114.554 -0.485 0.000 3.105 127 T HA 0.295 4.644 4.350 -0.002 0.000 0.321 127 T C -0.440 174.094 174.700 -0.277 0.000 1.135 127 T CA -0.736 61.056 62.100 -0.514 0.000 1.053 127 T CB 0.537 69.174 68.868 -0.385 0.000 1.133 127 T HN 0.818 nan 8.240 nan 0.000 0.463 128 Y N 1.390 121.639 120.300 -0.086 0.000 2.315 128 Y HA -0.004 4.545 4.550 -0.002 0.000 0.288 128 Y C 2.807 178.690 175.900 -0.027 0.000 1.154 128 Y CA 0.569 58.651 58.100 -0.029 0.000 1.229 128 Y CB -0.213 38.256 38.460 0.015 0.000 0.980 128 Y HN 0.864 nan 8.280 nan 0.000 0.540 129 A N 0.185 123.041 122.820 0.060 0.000 1.930 129 A HA 0.239 4.558 4.320 -0.002 0.000 0.215 129 A C 1.653 179.219 177.584 -0.031 0.000 1.176 129 A CA 1.059 53.118 52.037 0.037 0.000 0.632 129 A CB -0.415 18.581 19.000 -0.007 0.000 0.819 129 A HN 0.245 nan 8.150 nan 0.000 0.445 130 A N -0.168 122.572 122.820 -0.134 0.000 3.219 130 A HA 0.643 4.962 4.320 -0.002 0.000 0.314 130 A C 0.242 177.630 177.584 -0.327 0.000 1.081 130 A CA -0.506 51.415 52.037 -0.192 0.000 0.995 130 A CB -0.437 18.432 19.000 -0.217 0.000 1.067 130 A HN 0.417 nan 8.150 nan 0.000 0.533 131 M N 0.045 119.443 119.600 -0.337 0.000 2.202 131 M HA 0.385 4.864 4.480 -0.002 0.000 0.316 131 M C 0.564 176.545 176.300 -0.532 0.000 1.138 131 M CA -0.020 54.861 55.300 -0.697 0.000 1.151 131 M CB 0.064 32.244 32.600 -0.701 0.000 1.422 131 M HN 0.594 nan 8.290 nan 0.000 0.471 132 Y N -0.065 119.849 120.300 -0.643 0.000 2.857 132 Y HA -0.454 4.095 4.550 -0.001 0.000 0.463 132 Y C 1.551 177.100 175.900 -0.586 0.000 1.175 132 Y CA 1.938 59.659 58.100 -0.632 0.000 2.549 132 Y CB -1.816 36.415 38.460 -0.382 0.000 1.208 132 Y HN 0.893 nan 8.280 nan 0.000 0.633 133 D N -0.126 120.145 120.400 -0.214 0.000 2.292 133 D HA -0.183 4.456 4.640 -0.002 0.000 0.205 133 D C 1.071 177.310 176.300 -0.101 0.000 0.994 133 D CA 2.344 56.287 54.000 -0.095 0.000 0.897 133 D CB -0.346 40.512 40.800 0.096 0.000 0.907 133 D HN 0.587 nan 8.370 nan 0.000 0.467 134 K N -0.115 120.200 120.400 -0.140 0.000 2.372 134 K HA 0.244 4.563 4.320 -0.002 0.000 0.200 134 K C 1.075 177.538 176.600 -0.229 0.000 1.022 134 K CA -0.034 56.170 56.287 -0.139 0.000 1.125 134 K CB 0.939 33.382 32.500 -0.094 0.000 0.855 134 K HN 0.198 nan 8.250 nan 0.000 0.524 135 G N 1.640 110.239 108.800 -0.335 0.000 2.667 135 G HA2 0.017 3.976 3.960 -0.002 0.000 0.250 135 G HA3 0.017 3.976 3.960 -0.002 0.000 0.250 135 G C -1.918 172.715 174.900 -0.445 0.000 1.212 135 G CA -1.002 43.825 45.100 -0.455 0.000 0.874 135 G HN -0.109 nan 8.290 nan 0.000 0.561 136 P HA -0.037 nan 4.420 nan 0.000 0.223 136 P C 0.606 177.610 177.300 -0.494 0.000 1.144 136 P CA 0.957 63.676 63.100 -0.635 0.000 0.783 136 P CB 0.074 31.209 31.700 -0.941 0.000 0.771 137 F N -1.057 118.591 119.950 -0.503 0.000 2.639 137 F HA 0.246 4.771 4.527 -0.002 0.000 0.302 137 F C 1.749 177.327 175.800 -0.369 0.000 1.097 137 F CA -0.837 56.810 58.000 -0.588 0.000 1.294 137 F CB -0.866 37.405 39.000 -1.215 0.000 1.027 137 F HN -0.082 nan 8.300 nan 0.000 0.550 138 R N -0.925 119.517 120.500 -0.096 0.000 2.303 138 R HA -0.055 4.284 4.340 -0.002 0.000 0.225 138 R C 0.687 177.027 176.300 0.067 0.000 1.114 138 R CA 1.439 57.528 56.100 -0.018 0.000 1.007 138 R CB -0.780 29.490 30.300 -0.050 0.000 0.861 138 R HN 0.061 nan 8.270 nan 0.000 0.471 139 S N -0.276 115.476 115.700 0.087 0.000 2.568 139 S HA 0.201 4.670 4.470 -0.002 0.000 0.232 139 S C -0.388 174.368 174.600 0.261 0.000 0.975 139 S CA -0.355 57.941 58.200 0.160 0.000 0.949 139 S CB 0.364 63.648 63.200 0.141 0.000 0.829 139 S HN 0.274 nan 8.310 nan 0.000 0.479 140 K N 1.460 122.008 120.400 0.246 0.000 2.267 140 K HA 0.491 4.810 4.320 -0.002 0.000 0.246 140 K C -0.812 176.087 176.600 0.499 0.000 0.954 140 K CA -0.740 55.784 56.287 0.395 0.000 0.824 140 K CB 1.701 34.360 32.500 0.265 0.000 1.167 140 K HN -0.029 nan 8.250 nan 0.000 0.431 141 K N 1.115 121.816 120.400 0.501 0.000 2.292 141 K HA 0.577 4.896 4.320 -0.002 0.000 0.257 141 K C -1.121 175.633 176.600 0.257 0.000 0.940 141 K CA -0.772 55.705 56.287 0.316 0.000 0.811 141 K CB 2.072 34.591 32.500 0.032 0.000 1.120 141 K HN 0.631 nan 8.250 nan 0.000 0.428 142 A N 2.309 125.172 122.820 0.072 0.000 2.355 142 A HA 0.775 5.094 4.320 -0.002 0.000 0.324 142 A C -0.847 176.775 177.584 0.064 0.000 1.117 142 A CA -0.695 51.269 52.037 -0.122 0.000 0.785 142 A CB 1.242 19.815 19.000 -0.712 0.000 1.254 142 A HN 0.405 nan 8.150 nan 0.000 0.453 143 V N 2.019 122.037 119.914 0.174 0.000 2.841 143 V HA 0.416 4.535 4.120 -0.002 0.000 0.310 143 V C -0.623 175.629 176.094 0.263 0.000 1.090 143 V CA -0.419 61.999 62.300 0.197 0.000 0.930 143 V CB 1.824 33.786 31.823 0.233 0.000 1.014 143 V HN 0.802 nan 8.190 nan 0.000 0.425 144 L N 2.525 123.854 121.223 0.177 0.000 2.295 144 L HA 0.630 4.969 4.340 -0.002 0.000 0.285 144 L C 0.184 177.055 176.870 0.002 0.000 1.035 144 L CA -0.131 54.832 54.840 0.204 0.000 0.806 144 L CB 1.812 43.981 42.059 0.183 0.000 1.214 144 L HN 0.685 nan 8.230 nan 0.000 0.426 145 S N 4.757 120.412 115.700 -0.076 0.000 2.622 145 S HA 0.616 5.085 4.470 -0.002 0.000 0.283 145 S C -0.606 173.689 174.600 -0.508 0.000 1.197 145 S CA -0.499 57.461 58.200 -0.400 0.000 1.146 145 S CB 0.000 62.897 63.200 -0.505 0.000 1.007 145 S HN 0.418 nan 8.310 nan 0.000 0.478 146 I N 3.764 123.973 120.570 -0.602 0.000 2.493 146 I HA 0.499 4.668 4.170 -0.002 0.000 0.298 146 I C 0.388 176.193 176.117 -0.521 0.000 0.998 146 I CA -0.758 60.070 61.300 -0.787 0.000 1.137 146 I CB 2.394 39.899 38.000 -0.825 0.000 1.310 146 I HN 0.535 nan 8.210 nan 0.000 0.445 147 T N 0.572 114.875 114.554 -0.419 0.000 2.912 147 T HA 0.799 5.148 4.350 -0.002 0.000 0.288 147 T C -0.319 174.256 174.700 -0.208 0.000 1.030 147 T CA -0.661 61.298 62.100 -0.235 0.000 1.020 147 T CB 1.980 70.802 68.868 -0.077 0.000 1.056 147 T HN 0.779 nan 8.240 nan 0.000 0.480 148 T N -1.721 112.762 114.554 -0.118 0.000 2.883 148 T HA 0.670 5.019 4.350 -0.002 0.000 0.296 148 T C 1.196 175.911 174.700 0.025 0.000 1.117 148 T CA -0.287 61.790 62.100 -0.039 0.000 1.006 148 T CB 1.402 70.323 68.868 0.089 0.000 1.191 148 T HN 0.790 nan 8.240 nan 0.000 0.508 149 G N 0.275 109.087 108.800 0.019 0.000 2.411 149 G HA2 0.387 4.346 3.960 -0.002 0.000 0.213 149 G HA3 0.387 4.346 3.960 -0.002 0.000 0.213 149 G C 0.858 175.832 174.900 0.123 0.000 1.166 149 G CA 0.137 45.255 45.100 0.030 0.000 0.802 149 G HN 1.146 nan 8.290 nan 0.000 0.533 150 G N 0.437 109.337 108.800 0.167 0.000 2.544 150 G HA2 0.385 4.344 3.960 -0.002 0.000 0.242 150 G HA3 0.385 4.344 3.960 -0.002 0.000 0.242 150 G C 0.481 175.503 174.900 0.204 0.000 1.247 150 G CA 0.569 45.768 45.100 0.165 0.000 0.840 150 G HN 0.684 nan 8.290 nan 0.000 0.578 151 S N 0.625 116.331 115.700 0.010 0.000 2.617 151 S HA 0.458 4.927 4.470 -0.002 0.000 0.269 151 S C 1.738 176.139 174.600 -0.332 0.000 1.292 151 S CA 0.063 58.224 58.200 -0.065 0.000 1.010 151 S CB 1.504 64.644 63.200 -0.101 0.000 0.944 151 S HN 1.011 nan 8.310 nan 0.000 0.536 152 G N 1.373 109.813 108.800 -0.600 0.000 2.469 152 G HA2 -0.276 3.683 3.960 -0.002 0.000 0.220 152 G HA3 -0.276 3.683 3.960 -0.002 0.000 0.220 152 G C 1.676 176.304 174.900 -0.453 0.000 1.136 152 G CA 1.228 45.712 45.100 -1.027 0.000 0.759 152 G HN 1.106 nan 8.290 nan 0.000 0.562 153 S N 0.475 116.008 115.700 -0.279 0.000 2.368 153 S HA -0.115 4.354 4.470 -0.002 0.000 0.225 153 S C 2.377 176.851 174.600 -0.210 0.000 1.030 153 S CA 1.608 59.696 58.200 -0.188 0.000 0.999 153 S CB -0.447 62.663 63.200 -0.150 0.000 0.844 153 S HN 0.344 nan 8.310 nan 0.000 0.459 154 M N -0.207 119.210 119.600 -0.304 0.000 2.260 154 M HA -0.103 4.376 4.480 -0.002 0.000 0.261 154 M C 0.865 176.932 176.300 -0.388 0.000 1.066 154 M CA 1.592 56.626 55.300 -0.445 0.000 1.082 154 M CB -0.469 31.764 32.600 -0.612 0.000 1.388 154 M HN 0.406 nan 8.290 nan 0.000 0.419 155 Y N -0.566 119.714 120.300 -0.033 0.000 2.607 155 Y HA 0.199 4.748 4.550 -0.002 0.000 0.266 155 Y C 1.273 177.189 175.900 0.026 0.000 1.178 155 Y CA -0.857 57.287 58.100 0.072 0.000 1.226 155 Y CB -0.286 38.252 38.460 0.130 0.000 1.144 155 Y HN 0.066 nan 8.280 nan 0.000 0.528 156 S N -1.133 114.610 115.700 0.071 0.000 2.672 156 S HA 0.262 4.731 4.470 -0.002 0.000 0.276 156 S C 1.206 175.835 174.600 0.049 0.000 1.207 156 S CA -0.681 57.547 58.200 0.047 0.000 1.002 156 S CB 0.967 64.161 63.200 -0.010 0.000 0.998 156 S HN 0.334 nan 8.310 nan 0.000 0.542 157 L N 0.426 121.675 121.223 0.043 0.000 2.197 157 L HA -0.210 4.129 4.340 -0.002 0.000 0.215 157 L C 2.364 179.244 176.870 0.016 0.000 1.095 157 L CA 1.319 56.180 54.840 0.035 0.000 0.764 157 L CB -0.730 41.346 42.059 0.029 0.000 0.897 157 L HN 0.712 nan 8.230 nan 0.000 0.436 158 Q N -0.098 119.701 119.800 -0.002 0.000 2.396 158 Q HA 0.168 4.507 4.340 -0.002 0.000 0.209 158 Q C 1.186 177.162 176.000 -0.040 0.000 0.906 158 Q CA 0.507 56.298 55.803 -0.020 0.000 0.927 158 Q CB -0.144 28.577 28.738 -0.028 0.000 1.069 158 Q HN 0.410 nan 8.270 nan 0.000 0.523 159 G N 1.774 110.547 108.800 -0.045 0.000 2.484 159 G HA2 0.064 4.022 3.960 -0.002 0.000 0.235 159 G HA3 0.064 4.022 3.960 -0.002 0.000 0.235 159 G C 0.558 175.397 174.900 -0.102 0.000 1.282 159 G CA -0.406 44.634 45.100 -0.100 0.000 0.857 159 G HN 0.339 nan 8.290 nan 0.000 0.571 160 I N 0.537 120.989 120.570 -0.197 0.000 3.083 160 I HA -0.067 4.102 4.170 -0.002 0.000 0.273 160 I C 1.711 177.775 176.117 -0.089 0.000 1.297 160 I CA 0.811 62.013 61.300 -0.163 0.000 1.452 160 I CB -0.004 37.874 38.000 -0.204 0.000 1.078 160 I HN 0.713 nan 8.210 nan 0.000 0.484 161 H N 0.132 119.185 119.070 -0.028 0.000 2.595 161 H HA 0.303 4.858 4.556 -0.002 0.000 0.265 161 H C 1.066 176.466 175.328 0.120 0.000 0.953 161 H CA 0.118 56.208 56.048 0.068 0.000 1.197 161 H CB 0.385 30.208 29.762 0.102 0.000 1.438 161 H HN 0.435 nan 8.280 nan 0.000 0.531 162 G N 1.338 110.255 108.800 0.196 0.000 2.746 162 G HA2 -0.257 3.702 3.960 -0.002 0.000 0.685 162 G HA3 -0.257 3.702 3.960 -0.002 0.000 0.685 162 G C -0.990 174.042 174.900 0.219 0.000 1.350 162 G CA -0.440 44.753 45.100 0.156 0.000 0.837 162 G HN 0.341 nan 8.290 nan 0.000 0.564 163 D N 0.162 120.653 120.400 0.151 0.000 2.502 163 D HA 0.196 4.835 4.640 -0.002 0.000 0.249 163 D C 1.680 178.097 176.300 0.196 0.000 1.188 163 D CA 0.405 54.498 54.000 0.154 0.000 0.890 163 D CB 0.774 41.631 40.800 0.096 0.000 1.140 163 D HN 0.614 nan 8.370 nan 0.000 0.505 164 M N 4.608 124.342 119.600 0.225 0.000 2.202 164 M HA -0.182 4.297 4.480 -0.002 0.000 0.262 164 M C 1.224 177.605 176.300 0.135 0.000 1.063 164 M CA 1.509 56.911 55.300 0.170 0.000 1.097 164 M CB -0.271 32.420 32.600 0.151 0.000 1.382 164 M HN 0.384 nan 8.290 nan 0.000 0.413 165 N N -0.281 118.498 118.700 0.132 0.000 2.272 165 N HA -0.141 4.598 4.740 -0.002 0.000 0.185 165 N C 1.662 177.273 175.510 0.168 0.000 1.014 165 N CA 1.807 54.936 53.050 0.131 0.000 0.870 165 N CB -0.343 38.201 38.487 0.094 0.000 0.975 165 N HN 0.360 nan 8.380 nan 0.000 0.433 166 V N 1.740 121.743 119.914 0.148 0.000 2.379 166 V HA -0.121 3.998 4.120 -0.002 0.000 0.245 166 V C 2.319 178.542 176.094 0.215 0.000 1.044 166 V CA 1.008 63.402 62.300 0.158 0.000 1.036 166 V CB -0.281 31.607 31.823 0.110 0.000 0.664 166 V HN 0.195 nan 8.190 nan 0.000 0.453 167 I N -0.190 120.496 120.570 0.193 0.000 2.226 167 I HA -0.228 3.941 4.170 -0.002 0.000 0.245 167 I C 2.226 178.456 176.117 0.189 0.000 1.100 167 I CA 1.592 63.011 61.300 0.198 0.000 1.374 167 I CB -0.283 37.837 38.000 0.201 0.000 1.057 167 I HN 0.255 nan 8.210 nan 0.000 0.413 168 L N -0.402 120.927 121.223 0.177 0.000 2.291 168 L HA -0.184 4.155 4.340 -0.002 0.000 0.214 168 L C 2.405 179.406 176.870 0.218 0.000 1.120 168 L CA 0.737 55.676 54.840 0.166 0.000 0.799 168 L CB -0.602 41.540 42.059 0.138 0.000 0.925 168 L HN 0.554 nan 8.230 nan 0.000 0.446 169 W N 3.102 124.457 121.300 0.093 0.000 2.311 169 W HA -0.193 4.466 4.660 -0.001 0.000 0.326 169 W C -0.710 175.869 176.519 0.100 0.000 1.239 169 W CA 1.830 59.244 57.345 0.115 0.000 1.258 169 W CB -1.518 28.001 29.460 0.098 0.000 1.165 169 W HN 0.083 nan 8.180 nan 0.000 0.466 170 P HA -0.228 nan 4.420 nan 0.000 0.216 170 P C 1.661 178.816 177.300 -0.242 0.000 1.153 170 P CA 2.560 65.547 63.100 -0.188 0.000 0.858 170 P CB -0.305 31.391 31.700 -0.007 0.000 0.789 171 I N -1.070 119.412 120.570 -0.146 0.000 2.162 171 I HA -0.232 3.937 4.170 -0.002 0.000 0.238 171 I C 2.509 178.493 176.117 -0.222 0.000 1.076 171 I CA 1.434 62.612 61.300 -0.203 0.000 1.353 171 I CB -0.901 37.033 38.000 -0.111 0.000 1.063 171 I HN -0.081 nan 8.210 nan 0.000 0.408 172 Q N -0.078 119.661 119.800 -0.102 0.000 2.170 172 Q HA -0.176 4.163 4.340 -0.002 0.000 0.203 172 Q C 2.309 178.249 176.000 -0.101 0.000 0.976 172 Q CA 1.866 57.664 55.803 -0.010 0.000 0.858 172 Q CB -0.146 28.702 28.738 0.183 0.000 0.907 172 Q HN 0.469 nan 8.270 nan 0.000 0.433 173 S N -0.239 115.258 115.700 -0.339 0.000 2.370 173 S HA 0.023 4.492 4.470 -0.002 0.000 0.214 173 S C 2.010 176.383 174.600 -0.380 0.000 1.033 173 S CA 0.747 58.558 58.200 -0.648 0.000 0.941 173 S CB -0.410 61.845 63.200 -1.576 0.000 0.886 173 S HN 0.420 nan 8.310 nan 0.000 0.521 174 G N 1.265 109.794 108.800 -0.452 0.000 2.462 174 G HA2 -0.043 3.916 3.960 -0.002 0.000 0.220 174 G HA3 -0.043 3.916 3.960 -0.002 0.000 0.220 174 G C 1.282 176.016 174.900 -0.276 0.000 1.121 174 G CA 1.048 45.974 45.100 -0.291 0.000 0.758 174 G HN 0.549 nan 8.290 nan 0.000 0.559 175 I N -0.686 119.722 120.570 -0.269 0.000 3.578 175 I HA 0.147 4.316 4.170 -0.002 0.000 0.238 175 I C 2.531 178.643 176.117 -0.008 0.000 1.080 175 I CA -0.088 61.062 61.300 -0.249 0.000 1.538 175 I CB -0.381 37.259 38.000 -0.601 0.000 1.477 175 I HN 0.015 nan 8.210 nan 0.000 0.464 176 L N 0.470 121.655 121.223 -0.063 0.000 1.956 176 L HA -0.294 4.045 4.340 -0.002 0.000 0.216 176 L C 2.776 179.819 176.870 0.289 0.000 1.073 176 L CA 1.998 56.951 54.840 0.188 0.000 0.762 176 L CB -1.159 40.877 42.059 -0.037 0.000 0.889 176 L HN 0.366 nan 8.230 nan 0.000 0.433 177 H N -0.468 118.550 119.070 -0.087 0.000 2.423 177 H HA -0.198 4.357 4.556 -0.002 0.000 0.297 177 H C 1.879 177.156 175.328 -0.086 0.000 1.075 177 H CA 1.226 57.165 56.048 -0.182 0.000 1.342 177 H CB -0.213 29.068 29.762 -0.802 0.000 1.395 177 H HN 0.250 nan 8.280 nan 0.000 0.530 178 F N -0.146 119.614 119.950 -0.318 0.000 2.236 178 F HA -0.239 4.287 4.527 -0.002 0.000 0.302 178 F C 1.827 177.262 175.800 -0.607 0.000 1.073 178 F CA 1.338 58.862 58.000 -0.794 0.000 1.336 178 F CB -0.384 38.235 39.000 -0.635 0.000 1.040 178 F HN 0.219 nan 8.300 nan 0.000 0.507 179 C N 0.193 119.320 119.300 -0.289 0.000 2.697 179 C HA 0.481 4.940 4.460 -0.002 0.000 0.267 179 C C 1.964 176.644 174.990 -0.517 0.000 1.278 179 C CA 0.613 59.366 59.018 -0.442 0.000 1.708 179 C CB -0.770 26.780 27.740 -0.315 0.000 1.860 179 C HN 0.860 nan 8.230 nan 0.000 0.589 180 G N -0.189 108.363 108.800 -0.414 0.000 2.218 180 G HA2 -0.202 3.757 3.960 -0.002 0.000 0.216 180 G HA3 -0.202 3.757 3.960 -0.002 0.000 0.216 180 G C 0.060 174.918 174.900 -0.070 0.000 0.994 180 G CA -0.514 44.384 45.100 -0.338 0.000 0.637 180 G HN 0.290 nan 8.290 nan 0.000 0.505 181 F N 1.701 121.699 119.950 0.080 0.000 2.626 181 F HA 0.324 4.850 4.527 -0.002 0.000 0.354 181 F C 1.448 177.408 175.800 0.267 0.000 1.168 181 F CA 0.828 58.941 58.000 0.188 0.000 1.368 181 F CB 0.490 39.608 39.000 0.198 0.000 1.092 181 F HN 0.132 nan 8.300 nan 0.000 0.612 182 Q N 2.102 122.191 119.800 0.481 0.000 2.569 182 Q HA 0.300 4.638 4.340 -0.002 0.000 0.226 182 Q C -0.946 175.216 176.000 0.271 0.000 1.136 182 Q CA -0.567 55.430 55.803 0.323 0.000 0.947 182 Q CB 0.965 29.811 28.738 0.180 0.000 1.218 182 Q HN 0.333 nan 8.270 nan 0.000 0.547 183 V N 4.372 124.474 119.914 0.313 0.000 2.458 183 V HA -0.035 4.084 4.120 -0.002 0.000 0.287 183 V C 0.595 176.798 176.094 0.181 0.000 1.009 183 V CA 0.505 62.956 62.300 0.251 0.000 1.091 183 V CB -0.342 31.701 31.823 0.367 0.000 0.960 183 V HN 0.625 nan 8.190 nan 0.000 0.476 184 L N 3.836 125.136 121.223 0.128 0.000 2.454 184 L HA 0.401 4.740 4.340 -0.002 0.000 0.256 184 L C 0.884 177.809 176.870 0.092 0.000 1.136 184 L CA -0.752 54.146 54.840 0.096 0.000 0.804 184 L CB 0.596 42.709 42.059 0.090 0.000 1.181 184 L HN 0.597 nan 8.230 nan 0.000 0.469 185 E N 2.691 122.935 120.200 0.074 0.000 2.558 185 E HA -0.009 4.340 4.350 -0.002 0.000 0.255 185 E C -2.147 174.488 176.600 0.059 0.000 0.968 185 E CA -1.256 55.179 56.400 0.059 0.000 0.939 185 E CB -0.085 29.647 29.700 0.053 0.000 0.921 185 E HN 0.250 nan 8.360 nan 0.000 0.477 186 P HA -0.073 nan 4.420 nan 0.000 0.267 186 P C -0.684 176.574 177.300 -0.069 0.000 1.205 186 P CA -0.041 63.055 63.100 -0.007 0.000 0.765 186 P CB 0.718 32.408 31.700 -0.017 0.000 0.828 187 Q N 3.694 123.408 119.800 -0.144 0.000 2.452 187 Q HA 0.239 4.578 4.340 -0.002 0.000 0.230 187 Q C -0.789 175.002 176.000 -0.349 0.000 1.180 187 Q CA 0.086 55.732 55.803 -0.261 0.000 0.914 187 Q CB -0.952 27.447 28.738 -0.565 0.000 1.408 187 Q HN 0.418 nan 8.270 nan 0.000 0.520 188 L N 3.692 124.733 121.223 -0.304 0.000 2.261 188 L HA 0.400 4.739 4.340 -0.002 0.000 0.289 188 L C 0.096 176.689 176.870 -0.461 0.000 1.059 188 L CA -0.592 53.971 54.840 -0.462 0.000 0.816 188 L CB 0.806 42.526 42.059 -0.564 0.000 1.191 188 L HN 0.550 nan 8.230 nan 0.000 0.431 189 T N -0.596 113.702 114.554 -0.427 0.000 2.874 189 T HA 0.458 4.807 4.350 -0.002 0.000 0.321 189 T C -0.331 174.221 174.700 -0.247 0.000 1.075 189 T CA -0.633 61.314 62.100 -0.256 0.000 0.966 189 T CB 0.203 69.003 68.868 -0.113 0.000 1.001 189 T HN 0.138 nan 8.240 nan 0.000 0.476 190 Y N 2.120 122.396 120.300 -0.040 0.000 2.299 190 Y HA 0.343 4.892 4.550 -0.002 0.000 0.335 190 Y C 1.591 177.483 175.900 -0.014 0.000 1.287 190 Y CA -0.303 57.798 58.100 0.002 0.000 1.424 190 Y CB 0.628 39.122 38.460 0.057 0.000 1.326 190 Y HN 0.977 nan 8.280 nan 0.000 0.567 191 S N 0.044 115.884 115.700 0.232 0.000 3.268 191 S HA -0.274 4.194 4.470 -0.002 0.000 0.347 191 S C 0.776 175.394 174.600 0.030 0.000 0.925 191 S CA 0.586 58.876 58.200 0.150 0.000 1.286 191 S CB -1.769 61.536 63.200 0.175 0.000 0.890 191 S HN 0.667 nan 8.310 nan 0.000 0.495 192 I N 1.077 121.603 120.570 -0.073 0.000 3.001 192 I HA 0.179 4.348 4.170 -0.002 0.000 0.268 192 I C 1.919 177.882 176.117 -0.256 0.000 1.267 192 I CA 1.111 62.275 61.300 -0.227 0.000 1.472 192 I CB -0.663 37.156 38.000 -0.301 0.000 1.089 192 I HN 0.606 nan 8.210 nan 0.000 0.468 193 G N -0.886 107.755 108.800 -0.266 0.000 3.262 193 G HA2 -0.016 3.943 3.960 -0.002 0.000 0.228 193 G HA3 -0.016 3.943 3.960 -0.002 0.000 0.228 193 G C 0.703 175.143 174.900 -0.766 0.000 1.197 193 G CA 0.085 44.916 45.100 -0.448 0.000 0.819 193 G HN 0.543 nan 8.290 nan 0.000 0.531 194 H N -0.960 118.059 119.070 -0.084 0.000 3.627 194 H HA 0.094 4.649 4.556 -0.002 0.000 0.262 194 H C -0.052 175.229 175.328 -0.078 0.000 1.166 194 H CA -0.266 55.742 56.048 -0.067 0.000 1.122 194 H CB 0.329 30.062 29.762 -0.048 0.000 1.787 194 H HN 0.079 nan 8.280 nan 0.000 0.783 195 T N 4.272 118.795 114.554 -0.051 0.000 2.832 195 T HA 0.233 4.582 4.350 -0.002 0.000 0.296 195 T C -2.288 172.365 174.700 -0.079 0.000 0.968 195 T CA -1.021 61.031 62.100 -0.080 0.000 1.107 195 T CB 1.602 70.364 68.868 -0.178 0.000 0.916 195 T HN -0.012 nan 8.240 nan 0.000 0.517 196 P HA 0.124 nan 4.420 nan 0.000 0.265 196 P C 0.696 177.974 177.300 -0.037 0.000 1.193 196 P CA -0.106 62.976 63.100 -0.030 0.000 0.765 196 P CB 0.382 32.073 31.700 -0.015 0.000 0.823 197 A N 3.586 126.390 122.820 -0.027 0.000 1.969 197 A HA -0.320 3.999 4.320 -0.002 0.000 0.223 197 A C 1.926 179.509 177.584 -0.001 0.000 1.218 197 A CA 2.342 54.370 52.037 -0.015 0.000 0.667 197 A CB -1.164 17.833 19.000 -0.005 0.000 0.826 197 A HN 0.583 nan 8.150 nan 0.000 0.472 198 D N -1.480 118.921 120.400 0.002 0.000 2.305 198 D HA 0.222 4.861 4.640 -0.002 0.000 0.206 198 D C 2.137 178.447 176.300 0.016 0.000 0.974 198 D CA 0.863 54.871 54.000 0.014 0.000 0.871 198 D CB 0.064 40.872 40.800 0.013 0.000 0.947 198 D HN 0.438 nan 8.370 nan 0.000 0.516 199 A N 0.875 123.694 122.820 -0.001 0.000 1.969 199 A HA -0.116 4.203 4.320 -0.002 0.000 0.218 199 A C 2.163 179.744 177.584 -0.005 0.000 1.169 199 A CA 0.735 52.771 52.037 -0.003 0.000 0.635 199 A CB -0.259 18.730 19.000 -0.019 0.000 0.810 199 A HN 0.071 nan 8.150 nan 0.000 0.445 200 R N -0.436 120.043 120.500 -0.035 0.000 2.081 200 R HA -0.042 4.297 4.340 -0.002 0.000 0.235 200 R C 1.916 178.306 176.300 0.150 0.000 1.131 200 R CA 1.605 57.680 56.100 -0.042 0.000 0.960 200 R CB -0.404 29.836 30.300 -0.100 0.000 0.856 200 R HN 0.588 nan 8.270 nan 0.000 0.436 201 I N 0.648 121.283 120.570 0.108 0.000 2.286 201 I HA -0.307 3.862 4.170 -0.002 0.000 0.248 201 I C 2.138 178.322 176.117 0.111 0.000 1.115 201 I CA 1.470 62.839 61.300 0.115 0.000 1.392 201 I CB -0.289 37.754 38.000 0.071 0.000 1.065 201 I HN 0.292 nan 8.210 nan 0.000 0.418 202 Q N 0.514 120.367 119.800 0.089 0.000 2.187 202 Q HA -0.070 4.269 4.340 -0.002 0.000 0.199 202 Q C 2.366 178.434 176.000 0.113 0.000 0.957 202 Q CA 1.102 56.955 55.803 0.084 0.000 0.857 202 Q CB 0.037 28.810 28.738 0.059 0.000 0.929 202 Q HN 0.534 nan 8.270 nan 0.000 0.453 203 I N 0.757 121.410 120.570 0.137 0.000 2.264 203 I HA -0.305 3.864 4.170 -0.002 0.000 0.248 203 I C 2.089 178.343 176.117 0.228 0.000 1.111 203 I CA 1.164 62.569 61.300 0.175 0.000 1.382 203 I CB -0.227 37.895 38.000 0.204 0.000 1.060 203 I HN 0.213 nan 8.210 nan 0.000 0.418 204 L N 0.105 121.473 121.223 0.242 0.000 2.056 204 L HA -0.165 4.174 4.340 -0.002 0.000 0.207 204 L C 2.713 179.677 176.870 0.156 0.000 1.078 204 L CA 1.082 56.028 54.840 0.177 0.000 0.749 204 L CB -0.574 41.553 42.059 0.113 0.000 0.901 204 L HN 0.211 nan 8.230 nan 0.000 0.433 205 E N 0.280 120.552 120.200 0.120 0.000 2.058 205 E HA -0.199 4.150 4.350 -0.002 0.000 0.194 205 E C 2.175 178.831 176.600 0.095 0.000 0.997 205 E CA 1.545 57.996 56.400 0.084 0.000 0.801 205 E CB -0.579 29.162 29.700 0.068 0.000 0.746 205 E HN 0.530 nan 8.360 nan 0.000 0.450 206 G N 0.448 109.324 108.800 0.127 0.000 2.422 206 G HA2 -0.248 3.711 3.960 -0.002 0.000 0.218 206 G HA3 -0.248 3.711 3.960 -0.002 0.000 0.218 206 G C 1.404 176.428 174.900 0.207 0.000 1.140 206 G CA 0.491 45.673 45.100 0.137 0.000 0.775 206 G HN 0.390 nan 8.290 nan 0.000 0.545 207 W N 1.540 122.837 121.300 -0.005 0.000 2.363 207 W HA -0.074 4.584 4.660 -0.002 0.000 0.296 207 W C 2.223 178.719 176.519 -0.038 0.000 1.212 207 W CA 1.146 58.474 57.345 -0.030 0.000 1.260 207 W CB 0.187 29.612 29.460 -0.057 0.000 1.131 207 W HN 0.209 nan 8.180 nan 0.000 0.530 208 K N 0.256 120.620 120.400 -0.060 0.000 2.062 208 K HA -0.191 4.128 4.320 -0.002 0.000 0.205 208 K C 1.882 178.401 176.600 -0.135 0.000 1.051 208 K CA 1.255 57.418 56.287 -0.206 0.000 0.941 208 K CB -0.425 32.013 32.500 -0.104 0.000 0.719 208 K HN -0.142 nan 8.250 nan 0.000 0.440 209 K N 2.189 122.569 120.400 -0.033 0.000 2.000 209 K HA -0.206 4.113 4.320 -0.002 0.000 0.218 209 K C 2.113 178.704 176.600 -0.014 0.000 1.053 209 K CA 1.712 57.996 56.287 -0.004 0.000 0.946 209 K CB -0.312 32.209 32.500 0.035 0.000 0.723 209 K HN 0.009 nan 8.250 nan 0.000 0.446 210 R N 0.190 120.693 120.500 0.004 0.000 2.094 210 R HA -0.158 4.181 4.340 -0.002 0.000 0.239 210 R C 2.359 178.618 176.300 -0.068 0.000 1.137 210 R CA 2.122 58.229 56.100 0.013 0.000 0.943 210 R CB -0.583 29.780 30.300 0.106 0.000 0.850 210 R HN 0.302 nan 8.270 nan 0.000 0.433 211 L N 0.822 121.896 121.223 -0.248 0.000 2.189 211 L HA -0.193 4.146 4.340 -0.002 0.000 0.214 211 L C 2.243 179.059 176.870 -0.090 0.000 1.097 211 L CA 1.516 56.167 54.840 -0.314 0.000 0.764 211 L CB -0.463 41.232 42.059 -0.606 0.000 0.900 211 L HN 0.341 nan 8.230 nan 0.000 0.436 212 E N 0.278 120.452 120.200 -0.044 0.000 2.219 212 E HA -0.190 4.159 4.350 -0.002 0.000 0.198 212 E C 0.563 177.233 176.600 0.116 0.000 0.998 212 E CA 1.097 57.524 56.400 0.045 0.000 0.818 212 E CB -0.024 29.691 29.700 0.025 0.000 0.741 212 E HN 0.592 nan 8.360 nan 0.000 0.477 213 N N -0.356 118.410 118.700 0.111 0.000 2.390 213 N HA 0.040 4.779 4.740 -0.002 0.000 0.259 213 N C 0.755 176.370 175.510 0.175 0.000 1.395 213 N CA 0.010 53.155 53.050 0.157 0.000 0.852 213 N CB 0.547 39.099 38.487 0.108 0.000 1.371 213 N HN 0.033 nan 8.380 nan 0.000 0.491 214 I N 0.491 121.161 120.570 0.166 0.000 2.264 214 I HA -0.150 4.018 4.170 -0.002 0.000 0.248 214 I C 2.003 178.252 176.117 0.219 0.000 1.111 214 I CA 1.444 62.830 61.300 0.143 0.000 1.382 214 I CB -0.034 38.000 38.000 0.056 0.000 1.060 214 I HN 0.370 nan 8.210 nan 0.000 0.418 215 W N 1.269 122.688 121.300 0.198 0.000 2.392 215 W HA -0.201 4.458 4.660 -0.002 0.000 0.279 215 W C 1.222 177.829 176.519 0.147 0.000 1.225 215 W CA 1.506 58.985 57.345 0.224 0.000 1.233 215 W CB -0.108 29.535 29.460 0.306 0.000 1.122 215 W HN 0.269 nan 8.180 nan 0.000 0.561 216 D N 0.230 120.724 120.400 0.157 0.000 2.349 216 D HA -0.020 4.619 4.640 -0.002 0.000 0.215 216 D C 0.237 176.541 176.300 0.007 0.000 1.016 216 D CA 0.481 54.521 54.000 0.066 0.000 0.870 216 D CB -0.176 40.695 40.800 0.118 0.000 0.917 216 D HN 0.251 nan 8.370 nan 0.000 0.524 217 E N 0.972 121.176 120.200 0.007 0.000 2.437 217 E HA 0.013 4.362 4.350 -0.002 0.000 0.263 217 E C 0.249 176.837 176.600 -0.020 0.000 1.030 217 E CA 0.461 56.866 56.400 0.008 0.000 0.934 217 E CB 0.710 30.427 29.700 0.028 0.000 0.943 217 E HN -0.152 nan 8.360 nan 0.000 0.444 218 T N 4.410 118.967 114.554 0.004 0.000 2.729 218 T HA 0.207 4.556 4.350 -0.002 0.000 0.296 218 T C -2.204 172.508 174.700 0.020 0.000 0.928 218 T CA -1.982 60.123 62.100 0.007 0.000 1.045 218 T CB 0.570 69.448 68.868 0.017 0.000 0.902 218 T HN 0.223 nan 8.240 nan 0.000 0.500 219 P HA 0.151 nan 4.420 nan 0.000 0.271 219 P C 0.280 177.614 177.300 0.057 0.000 1.218 219 P CA -0.440 62.692 63.100 0.054 0.000 0.780 219 P CB 0.674 32.418 31.700 0.074 0.000 0.901 220 L N 1.752 122.995 121.223 0.033 0.000 2.498 220 L HA -0.066 4.273 4.340 -0.002 0.000 0.293 220 L C 0.865 177.660 176.870 -0.124 0.000 1.271 220 L CA 0.302 55.097 54.840 -0.074 0.000 0.831 220 L CB -0.505 41.444 42.059 -0.184 0.000 1.091 220 L HN 0.435 nan 8.230 nan 0.000 0.535 221 Y N 1.306 121.413 120.300 -0.322 0.000 2.328 221 Y HA 0.524 5.073 4.550 -0.002 0.000 0.337 221 Y C -0.812 174.845 175.900 -0.405 0.000 1.008 221 Y CA -0.681 57.276 58.100 -0.239 0.000 1.129 221 Y CB 0.768 39.162 38.460 -0.110 0.000 1.185 221 Y HN 0.183 nan 8.280 nan 0.000 0.476 222 F N 3.267 122.695 119.950 -0.870 0.000 2.593 222 F HA 0.715 5.241 4.527 -0.002 0.000 0.320 222 F C 0.023 175.350 175.800 -0.788 0.000 1.060 222 F CA -1.220 56.423 58.000 -0.594 0.000 0.940 222 F CB 1.449 40.194 39.000 -0.425 0.000 1.268 222 F HN 0.624 nan 8.300 nan 0.000 0.475 223 A N 2.795 125.579 122.820 -0.061 0.000 2.484 223 A HA 0.436 4.755 4.320 -0.002 0.000 0.268 223 A C -2.502 175.157 177.584 0.124 0.000 1.114 223 A CA -1.142 50.915 52.037 0.033 0.000 0.780 223 A CB -0.892 18.148 19.000 0.067 0.000 1.061 223 A HN 0.380 nan 8.150 nan 0.000 0.505 224 P HA 0.052 nan 4.420 nan 0.000 0.268 224 P C 1.128 178.591 177.300 0.272 0.000 1.204 224 P CA 0.333 63.551 63.100 0.197 0.000 0.768 224 P CB 0.969 32.781 31.700 0.187 0.000 0.842 225 S N 1.562 117.389 115.700 0.211 0.000 2.420 225 S HA -0.204 4.265 4.470 -0.002 0.000 0.237 225 S C 1.767 176.563 174.600 0.328 0.000 1.023 225 S CA 1.578 59.924 58.200 0.243 0.000 0.991 225 S CB -1.407 61.878 63.200 0.143 0.000 0.792 225 S HN 0.520 nan 8.310 nan 0.000 0.488 226 S N 1.942 117.768 115.700 0.210 0.000 2.500 226 S HA 0.089 4.558 4.470 -0.002 0.000 0.239 226 S C 1.530 176.187 174.600 0.096 0.000 0.989 226 S CA 0.791 59.074 58.200 0.138 0.000 0.951 226 S CB -0.887 62.367 63.200 0.091 0.000 0.759 226 S HN 0.633 nan 8.310 nan 0.000 0.523 227 L N -0.319 120.959 121.223 0.092 0.000 2.591 227 L HA 0.376 4.715 4.340 -0.002 0.000 0.228 227 L C -0.364 176.206 176.870 -0.500 0.000 1.133 227 L CA -0.062 54.640 54.840 -0.229 0.000 0.880 227 L CB -0.343 41.475 42.059 -0.401 0.000 1.033 227 L HN 0.236 nan 8.230 nan 0.000 0.450 228 F N -1.365 118.582 119.950 -0.006 0.000 2.561 228 F HA 0.348 4.874 4.527 -0.001 0.000 0.321 228 F C 0.240 176.026 175.800 -0.023 0.000 1.065 228 F CA -1.233 56.770 58.000 0.004 0.000 0.934 228 F CB 1.038 40.071 39.000 0.055 0.000 1.215 228 F HN -0.236 nan 8.300 nan 0.000 0.471 229 D N 2.979 123.448 120.400 0.116 0.000 2.500 229 D HA 0.246 4.885 4.640 -0.002 0.000 0.219 229 D C -0.182 175.989 176.300 -0.214 0.000 1.137 229 D CA 0.018 53.995 54.000 -0.038 0.000 0.946 229 D CB 0.620 41.380 40.800 -0.067 0.000 1.022 229 D HN 0.367 nan 8.370 nan 0.000 0.518 230 L N 3.742 124.826 121.223 -0.232 0.000 2.400 230 L HA 0.084 4.423 4.340 -0.002 0.000 0.262 230 L C 0.079 176.408 176.870 -0.902 0.000 1.309 230 L CA -0.197 54.279 54.840 -0.607 0.000 1.186 230 L CB -1.057 40.997 42.059 -0.009 0.000 1.375 230 L HN 0.279 nan 8.230 nan 0.000 0.433 231 N N 0.149 118.006 118.700 -1.405 0.000 2.710 231 N HA 0.027 4.766 4.740 -0.002 0.000 0.257 231 N C 0.059 175.369 175.510 -0.332 0.000 1.140 231 N CA -0.851 51.834 53.050 -0.609 0.000 0.953 231 N CB 0.310 38.652 38.487 -0.242 0.000 1.664 231 N HN -0.013 nan 8.380 nan 0.000 0.497 232 F N 1.323 121.282 119.950 0.016 0.000 2.192 232 F HA -0.161 4.365 4.527 -0.001 0.000 0.301 232 F C 1.779 177.615 175.800 0.059 0.000 1.079 232 F CA 1.810 59.906 58.000 0.160 0.000 1.303 232 F CB -0.221 38.870 39.000 0.152 0.000 1.024 232 F HN 0.676 nan 8.300 nan 0.000 0.494 233 Q N 0.333 119.977 119.800 -0.259 0.000 2.002 233 Q HA -0.189 4.150 4.340 -0.002 0.000 0.204 233 Q C 2.444 178.279 176.000 -0.274 0.000 0.988 233 Q CA 1.871 57.462 55.803 -0.354 0.000 0.843 233 Q CB -0.785 27.848 28.738 -0.175 0.000 0.908 233 Q HN 0.490 nan 8.270 nan 0.000 0.420 234 A N 0.097 122.809 122.820 -0.180 0.000 2.168 234 A HA 0.181 4.500 4.320 -0.002 0.000 0.215 234 A C 1.578 179.134 177.584 -0.047 0.000 1.152 234 A CA 0.992 52.961 52.037 -0.115 0.000 0.716 234 A CB -0.495 18.441 19.000 -0.106 0.000 0.794 234 A HN 0.581 nan 8.150 nan 0.000 0.465 235 G N -2.570 106.227 108.800 -0.006 0.000 2.137 235 G HA2 -0.227 3.732 3.960 -0.002 0.000 0.237 235 G HA3 -0.227 3.732 3.960 -0.002 0.000 0.237 235 G C 0.353 175.466 174.900 0.354 0.000 1.002 235 G CA -0.051 45.155 45.100 0.177 0.000 0.702 235 G HN 0.882 nan 8.290 nan 0.000 0.515 236 F N -2.025 117.999 119.950 0.124 0.000 3.097 236 F HA -0.227 4.299 4.527 -0.002 0.000 0.278 236 F C 1.320 177.268 175.800 0.246 0.000 0.917 236 F CA 1.228 59.330 58.000 0.170 0.000 0.962 236 F CB -1.531 37.556 39.000 0.146 0.000 0.964 236 F HN 0.430 nan 8.300 nan 0.000 0.668 237 L N -0.372 121.026 121.223 0.292 0.000 2.439 237 L HA 0.365 4.704 4.340 -0.002 0.000 0.259 237 L C 0.912 177.915 176.870 0.222 0.000 1.129 237 L CA -0.967 54.037 54.840 0.274 0.000 0.803 237 L CB 0.849 42.994 42.059 0.143 0.000 1.161 237 L HN 0.128 nan 8.230 nan 0.000 0.462 238 M N 1.451 121.098 119.600 0.078 0.000 2.248 238 M HA 0.052 4.531 4.480 -0.002 0.000 0.345 238 M C 0.012 176.204 176.300 -0.179 0.000 1.243 238 M CA 0.190 55.300 55.300 -0.318 0.000 1.090 238 M CB 0.272 32.639 32.600 -0.388 0.000 1.683 238 M HN 0.342 nan 8.290 nan 0.000 0.450 239 K N 2.889 123.162 120.400 -0.212 0.000 2.561 239 K HA -0.143 4.176 4.320 -0.002 0.000 0.280 239 K C 0.726 177.267 176.600 -0.099 0.000 0.975 239 K CA 0.089 56.306 56.287 -0.118 0.000 1.024 239 K CB 0.482 32.916 32.500 -0.109 0.000 0.883 239 K HN 0.467 nan 8.250 nan 0.000 0.496 240 K N 2.542 122.904 120.400 -0.063 0.000 2.147 240 K HA -0.152 4.167 4.320 -0.002 0.000 0.205 240 K C 1.055 177.625 176.600 -0.049 0.000 1.049 240 K CA 1.622 57.880 56.287 -0.049 0.000 0.936 240 K CB 0.175 32.653 32.500 -0.036 0.000 0.722 240 K HN 0.465 nan 8.250 nan 0.000 0.446 241 E N -0.088 120.082 120.200 -0.050 0.000 2.409 241 E HA -0.065 4.284 4.350 -0.002 0.000 0.198 241 E C 1.682 178.251 176.600 -0.051 0.000 1.024 241 E CA 0.685 57.060 56.400 -0.043 0.000 0.861 241 E CB 0.163 29.841 29.700 -0.037 0.000 0.788 241 E HN 0.181 nan 8.360 nan 0.000 0.521 242 V N 0.528 120.397 119.914 -0.075 0.000 2.788 242 V HA -0.085 4.034 4.120 -0.002 0.000 0.241 242 V C 2.281 178.327 176.094 -0.081 0.000 1.083 242 V CA 0.574 62.821 62.300 -0.090 0.000 1.103 242 V CB -0.218 31.514 31.823 -0.151 0.000 0.800 242 V HN 0.119 nan 8.190 nan 0.000 0.476 243 Q N 0.150 119.900 119.800 -0.084 0.000 2.096 243 Q HA -0.249 4.090 4.340 -0.002 0.000 0.204 243 Q C 1.919 177.898 176.000 -0.036 0.000 0.982 243 Q CA 1.888 57.656 55.803 -0.059 0.000 0.850 243 Q CB -0.200 28.509 28.738 -0.048 0.000 0.901 243 Q HN 0.630 nan 8.270 nan 0.000 0.422 244 D N 0.336 120.716 120.400 -0.033 0.000 2.117 244 D HA -0.154 4.485 4.640 -0.002 0.000 0.198 244 D C 1.679 177.967 176.300 -0.020 0.000 0.982 244 D CA 0.884 54.870 54.000 -0.023 0.000 0.828 244 D CB -0.108 40.679 40.800 -0.022 0.000 0.967 244 D HN 0.337 nan 8.370 nan 0.000 0.464 245 E N 0.677 120.863 120.200 -0.024 0.000 2.110 245 E HA -0.167 4.182 4.350 -0.002 0.000 0.193 245 E C 1.522 178.115 176.600 -0.013 0.000 0.988 245 E CA 0.806 57.195 56.400 -0.018 0.000 0.804 245 E CB 0.264 29.952 29.700 -0.020 0.000 0.745 245 E HN 0.085 nan 8.360 nan 0.000 0.458 246 E N 0.504 120.695 120.200 -0.015 0.000 2.358 246 E HA -0.101 4.248 4.350 -0.002 0.000 0.195 246 E C 1.670 178.270 176.600 0.001 0.000 1.010 246 E CA 0.456 56.854 56.400 -0.003 0.000 0.856 246 E CB 0.073 29.771 29.700 -0.004 0.000 0.795 246 E HN 0.325 nan 8.360 nan 0.000 0.504 247 K N 0.748 121.145 120.400 -0.005 0.000 2.281 247 K HA -0.065 4.254 4.320 -0.002 0.000 0.203 247 K C 1.354 177.949 176.600 -0.009 0.000 1.046 247 K CA 0.643 56.927 56.287 -0.005 0.000 0.938 247 K CB 0.024 32.519 32.500 -0.008 0.000 0.737 247 K HN 0.036 nan 8.250 nan 0.000 0.458 248 N N 0.718 119.414 118.700 -0.007 0.000 2.353 248 N HA -0.009 4.730 4.740 -0.002 0.000 0.185 248 N C -0.039 175.467 175.510 -0.008 0.000 1.098 248 N CA 0.478 53.522 53.050 -0.009 0.000 0.872 248 N CB 0.394 38.877 38.487 -0.007 0.000 0.970 248 N HN 0.111 nan 8.380 nan 0.000 0.467 249 K N 1.166 121.567 120.400 0.002 0.000 2.144 249 K HA 0.114 4.433 4.320 -0.002 0.000 0.270 249 K C 1.060 177.652 176.600 -0.015 0.000 1.005 249 K CA -0.243 56.054 56.287 0.017 0.000 0.932 249 K CB 2.050 34.578 32.500 0.047 0.000 1.021 249 K HN -0.050 nan 8.250 nan 0.000 0.462 250 K N 1.298 121.668 120.400 -0.050 0.000 2.116 250 K HA 0.037 4.356 4.320 -0.002 0.000 0.203 250 K C -0.092 176.303 176.600 -0.342 0.000 1.052 250 K CA 0.892 57.040 56.287 -0.232 0.000 0.952 250 K CB 0.218 32.502 32.500 -0.361 0.000 0.729 250 K HN 0.313 nan 8.250 nan 0.000 0.446 251 F N 0.233 120.185 119.950 0.004 0.000 2.440 251 F HA 0.407 4.933 4.527 -0.002 0.000 0.328 251 F C 1.166 176.985 175.800 0.031 0.000 1.070 251 F CA -0.722 57.286 58.000 0.013 0.000 1.011 251 F CB 1.103 40.105 39.000 0.003 0.000 1.226 251 F HN -0.033 nan 8.300 nan 0.000 0.491 252 G N 0.696 109.659 108.800 0.271 0.000 2.588 252 G HA2 0.373 4.332 3.960 -0.002 0.000 0.281 252 G HA3 0.373 4.332 3.960 -0.002 0.000 0.281 252 G C 0.625 175.648 174.900 0.204 0.000 1.236 252 G CA -0.577 44.644 45.100 0.201 0.000 0.969 252 G HN 0.673 nan 8.290 nan 0.000 0.504 253 L N -0.290 121.063 121.223 0.215 0.000 2.068 253 L HA 0.161 4.500 4.340 -0.002 0.000 0.204 253 L C 1.629 178.714 176.870 0.358 0.000 1.076 253 L CA 1.311 56.336 54.840 0.308 0.000 0.753 253 L CB -0.366 41.895 42.059 0.336 0.000 0.910 253 L HN 0.627 nan 8.230 nan 0.000 0.439 254 S N -3.142 112.693 115.700 0.224 0.000 2.685 254 S HA 0.319 4.787 4.470 -0.002 0.000 0.282 254 S C 0.567 175.079 174.600 -0.146 0.000 1.159 254 S CA -0.693 57.556 58.200 0.081 0.000 0.833 254 S CB 1.605 64.880 63.200 0.125 0.000 1.151 254 S HN -0.201 nan 8.310 nan 0.000 0.485 255 V N 1.363 121.080 119.914 -0.328 0.000 2.332 255 V HA -0.058 4.061 4.120 -0.002 0.000 0.248 255 V C 2.622 178.260 176.094 -0.761 0.000 1.055 255 V CA 2.673 64.719 62.300 -0.423 0.000 1.038 255 V CB -1.533 30.076 31.823 -0.356 0.000 0.651 255 V HN 1.034 nan 8.190 nan 0.000 0.450 256 G N -1.213 106.589 108.800 -1.663 0.000 2.394 256 G HA2 -0.168 3.791 3.960 -0.002 0.000 0.215 256 G HA3 -0.168 3.791 3.960 -0.002 0.000 0.215 256 G C 0.750 175.180 174.900 -0.783 0.000 1.165 256 G CA 0.233 44.471 45.100 -1.436 0.000 0.784 256 G HN 0.654 nan 8.290 nan 0.000 0.535 257 H N -0.066 118.833 119.070 -0.285 0.000 2.553 257 H HA 0.283 4.838 4.556 -0.002 0.000 0.222 257 H C 1.168 176.434 175.328 -0.104 0.000 1.779 257 H CA -0.248 55.726 56.048 -0.123 0.000 1.241 257 H CB 0.038 29.858 29.762 0.096 0.000 1.647 257 H HN 0.637 nan 8.280 nan 0.000 0.523 258 H N -0.580 118.478 119.070 -0.020 0.000 2.547 258 H HA 0.040 4.595 4.556 -0.002 0.000 0.272 258 H C 1.056 176.407 175.328 0.038 0.000 0.989 258 H CA 0.095 56.145 56.048 0.003 0.000 1.214 258 H CB -0.105 29.627 29.762 -0.050 0.000 1.389 258 H HN 0.375 nan 8.280 nan 0.000 0.577 259 L N 0.054 121.261 121.223 -0.026 0.000 3.970 259 L HA -0.320 4.019 4.340 -0.002 0.000 0.425 259 L C 1.604 178.578 176.870 0.173 0.000 1.162 259 L CA 0.753 55.630 54.840 0.062 0.000 0.968 259 L CB -1.708 40.395 42.059 0.074 0.000 1.896 259 L HN 0.879 nan 8.230 nan 0.000 1.006 260 G N -1.749 107.316 108.800 0.441 0.000 2.253 260 G HA2 -0.308 3.651 3.960 -0.002 0.000 0.251 260 G HA3 -0.308 3.651 3.960 -0.002 0.000 0.251 260 G C 0.643 175.606 174.900 0.104 0.000 0.998 260 G CA 0.742 45.990 45.100 0.247 0.000 0.621 260 G HN 0.468 nan 8.290 nan 0.000 0.524 261 K N 0.412 120.878 120.400 0.110 0.000 2.952 261 K HA 0.600 4.919 4.320 -0.002 0.000 0.323 261 K C 0.540 177.135 176.600 -0.009 0.000 1.003 261 K CA 0.037 56.333 56.287 0.016 0.000 1.156 261 K CB 0.065 32.570 32.500 0.009 0.000 1.339 261 K HN 0.116 nan 8.250 nan 0.000 0.516 262 S N 0.631 116.309 115.700 -0.038 0.000 2.499 262 S HA 0.284 4.753 4.470 -0.002 0.000 0.279 262 S C 0.107 174.844 174.600 0.228 0.000 1.219 262 S CA -0.631 57.582 58.200 0.022 0.000 1.062 262 S CB 0.202 63.334 63.200 -0.113 0.000 0.978 262 S HN 0.242 nan 8.310 nan 0.000 0.489 263 I N 4.736 125.397 120.570 0.151 0.000 2.668 263 I HA 0.100 4.269 4.170 -0.002 0.000 0.285 263 I C -2.117 174.114 176.117 0.189 0.000 1.168 263 I CA -1.597 59.788 61.300 0.142 0.000 1.424 263 I CB 0.112 38.136 38.000 0.039 0.000 1.377 263 I HN 0.310 nan 8.210 nan 0.000 0.560 264 P HA 0.031 nan 4.420 nan 0.000 0.266 264 P C -0.470 176.766 177.300 -0.106 0.000 1.215 264 P CA -0.150 62.871 63.100 -0.132 0.000 0.763 264 P CB 0.226 31.846 31.700 -0.134 0.000 0.806 265 T N 4.078 118.537 114.554 -0.158 0.000 2.777 265 T HA -0.116 4.232 4.350 -0.002 0.000 0.273 265 T C 0.272 174.940 174.700 -0.052 0.000 1.016 265 T CA 0.378 62.431 62.100 -0.077 0.000 1.156 265 T CB -0.644 68.164 68.868 -0.101 0.000 1.019 265 T HN 0.552 nan 8.240 nan 0.000 0.503 266 D N 2.069 122.465 120.400 -0.006 0.000 2.886 266 D HA -0.187 4.452 4.640 -0.002 0.000 0.221 266 D C 0.882 177.179 176.300 -0.005 0.000 1.227 266 D CA 0.523 54.529 54.000 0.010 0.000 0.746 266 D CB -0.788 40.020 40.800 0.015 0.000 0.935 266 D HN 0.718 nan 8.370 nan 0.000 0.399 267 N N 0.322 119.021 118.700 -0.000 0.000 2.250 267 N HA -0.130 4.609 4.740 -0.002 0.000 0.181 267 N C 1.331 176.825 175.510 -0.026 0.000 1.017 267 N CA 1.076 54.120 53.050 -0.009 0.000 0.866 267 N CB 0.277 38.768 38.487 0.006 0.000 0.985 267 N HN 0.135 nan 8.380 nan 0.000 0.429 268 Q N -0.516 119.301 119.800 0.028 0.000 2.356 268 Q HA 0.247 4.586 4.340 -0.002 0.000 0.205 268 Q C 1.358 177.384 176.000 0.045 0.000 0.901 268 Q CA 0.236 56.070 55.803 0.053 0.000 0.938 268 Q CB 0.831 29.674 28.738 0.174 0.000 1.081 268 Q HN 0.555 nan 8.270 nan 0.000 0.517 269 I N -0.767 119.824 120.570 0.036 0.000 3.445 269 I HA 0.048 4.217 4.170 -0.002 0.000 0.288 269 I C 0.407 176.538 176.117 0.023 0.000 1.198 269 I CA 0.371 61.692 61.300 0.036 0.000 1.417 269 I CB 0.443 38.476 38.000 0.054 0.000 1.205 269 I HN -0.189 nan 8.210 nan 0.000 0.448 270 K N 1.869 122.276 120.400 0.012 0.000 2.259 270 K HA 0.641 4.960 4.320 -0.002 0.000 0.249 270 K C -0.808 175.789 176.600 -0.006 0.000 0.942 270 K CA -0.528 55.763 56.287 0.006 0.000 0.816 270 K CB 2.267 34.769 32.500 0.003 0.000 1.155 270 K HN -0.031 nan 8.250 nan 0.000 0.428 271 A N 2.807 125.628 122.820 0.002 0.000 2.331 271 A HA 0.341 4.660 4.320 -0.002 0.000 0.283 271 A C 0.008 177.587 177.584 -0.008 0.000 1.142 271 A CA -0.481 51.558 52.037 0.003 0.000 0.812 271 A CB 0.176 19.185 19.000 0.016 0.000 1.074 271 A HN 0.646 nan 8.150 nan 0.000 0.497 272 R N 2.128 122.619 120.500 -0.015 0.000 2.504 272 R HA -0.069 4.270 4.340 -0.002 0.000 0.302 272 R C 0.206 176.487 176.300 -0.032 0.000 0.893 272 R CA 0.728 56.802 56.100 -0.044 0.000 1.138 272 R CB 0.120 30.381 30.300 -0.064 0.000 0.880 272 R HN 0.699 nan 8.270 nan 0.000 0.415 273 K N 0.000 120.376 120.400 -0.040 0.000 2.780 273 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 273 K CA 0.000 56.271 56.287 -0.027 0.000 0.838 273 K CB 0.000 32.481 32.500 -0.032 0.000 1.064 273 K HN 0.000 nan 8.250 nan 0.000 0.543