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 2vss_1_F DATA FIRST_RESID 3 DATA SEQUENCE TYEGRWKTVK VEIEDGIAFV ILNRPERRNA MSPTLNREMI DVLETLEQDP DATA SEQUENCE AAGVLVLTGA GEAWTAGMDL KEYFREVDAG PEILQEKIRR EASQWQWKLL DATA SEQUENCE RMYAKPTIAM VNGWCFGGGF SPLVACDLAI CADEATFGLS EINWGIPPGN DATA SEQUENCE LVSKAMADTV GHRQSLYYIM TGKTFGGQKA AEMGLVNESV PLAQLREVTI DATA SEQUENCE ELARNLLEKN PVVLRAAKHG FKRCRELTWE QNEDYLYAKL DQSRLLD 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.473 174.700 -0.378 0.000 1.109 3 T CA 0.000 61.990 62.100 -0.184 0.000 1.349 3 T CB 0.000 68.808 68.868 -0.099 0.000 0.612 4 Y N 1.349 121.657 120.300 0.013 0.000 2.507 4 Y HA 0.369 4.900 4.550 -0.033 0.000 0.254 4 Y C 1.403 177.275 175.900 -0.046 0.000 1.171 4 Y CA -0.551 57.531 58.100 -0.030 0.000 1.238 4 Y CB 0.518 39.066 38.460 0.145 0.000 1.148 4 Y HN 0.535 nan 8.280 nan 0.000 0.525 5 E N 1.090 121.331 120.200 0.068 0.000 2.820 5 E HA -0.057 4.273 4.350 -0.033 0.000 0.251 5 E C 1.173 177.764 176.600 -0.014 0.000 0.944 5 E CA 1.382 57.802 56.400 0.033 0.000 0.955 5 E CB 0.223 29.926 29.700 0.004 0.000 0.904 5 E HN 0.743 nan 8.360 nan 0.000 0.513 6 G N 4.113 112.916 108.800 0.005 0.000 2.155 6 G HA2 -0.387 3.553 3.960 -0.033 0.000 0.257 6 G HA3 -0.387 3.553 3.960 -0.033 0.000 0.257 6 G C 0.995 175.843 174.900 -0.087 0.000 0.983 6 G CA 0.826 45.911 45.100 -0.025 0.000 0.676 6 G HN 0.620 nan 8.290 nan 0.000 0.528 7 R N -1.264 119.146 120.500 -0.150 0.000 2.093 7 R HA 0.125 4.445 4.340 -0.033 0.000 0.224 7 R C 0.713 176.699 176.300 -0.523 0.000 1.101 7 R CA 1.004 56.823 56.100 -0.469 0.000 0.979 7 R CB 0.042 29.817 30.300 -0.875 0.000 0.877 7 R HN 0.429 nan 8.270 nan 0.000 0.441 8 W N -0.194 121.104 121.300 -0.004 0.000 2.799 8 W HA 0.292 4.932 4.660 -0.033 0.000 0.349 8 W C 0.474 176.969 176.519 -0.040 0.000 1.100 8 W CA -0.860 56.464 57.345 -0.036 0.000 1.174 8 W CB 1.495 30.912 29.460 -0.071 0.000 1.427 8 W HN -0.094 nan 8.180 nan 0.000 0.547 9 K N -0.134 120.379 120.400 0.188 0.000 2.243 9 K HA -0.056 4.244 4.320 -0.033 0.000 0.201 9 K C 1.544 178.178 176.600 0.057 0.000 1.051 9 K CA 1.498 57.837 56.287 0.087 0.000 0.970 9 K CB 0.143 32.673 32.500 0.051 0.000 0.755 9 K HN 0.428 nan 8.250 nan 0.000 0.465 10 T N -2.852 111.725 114.554 0.038 0.000 3.084 10 T HA 0.298 4.628 4.350 -0.033 0.000 0.270 10 T C -0.005 174.640 174.700 -0.092 0.000 1.008 10 T CA -0.504 61.574 62.100 -0.038 0.000 0.900 10 T CB 0.381 69.205 68.868 -0.073 0.000 1.084 10 T HN -0.191 nan 8.240 nan 0.000 0.538 11 V N 0.802 120.681 119.914 -0.058 0.000 2.891 11 V HA 0.500 4.600 4.120 -0.033 0.000 0.304 11 V C -1.190 174.910 176.094 0.011 0.000 1.171 11 V CA -1.132 61.078 62.300 -0.150 0.000 0.943 11 V CB 2.615 34.185 31.823 -0.421 0.000 1.037 11 V HN 0.195 nan 8.190 nan 0.000 0.427 12 K N 2.276 122.676 120.400 0.001 0.000 2.259 12 K HA 0.839 5.139 4.320 -0.033 0.000 0.252 12 K C -1.502 175.139 176.600 0.069 0.000 0.936 12 K CA -0.798 55.553 56.287 0.106 0.000 0.810 12 K CB 2.718 35.262 32.500 0.074 0.000 1.143 12 K HN 0.420 nan 8.250 nan 0.000 0.427 13 V N 2.437 122.457 119.914 0.177 0.000 2.448 13 V HA 0.280 4.380 4.120 -0.033 0.000 0.295 13 V C -0.730 175.496 176.094 0.218 0.000 1.025 13 V CA -0.735 61.638 62.300 0.123 0.000 0.859 13 V CB 1.522 33.331 31.823 -0.023 0.000 0.988 13 V HN 0.752 nan 8.190 nan 0.000 0.431 14 E N 4.873 125.197 120.200 0.206 0.000 2.267 14 E HA 0.491 4.821 4.350 -0.033 0.000 0.248 14 E C -1.070 175.690 176.600 0.267 0.000 0.899 14 E CA -0.347 56.183 56.400 0.216 0.000 0.764 14 E CB 1.983 31.769 29.700 0.142 0.000 1.227 14 E HN 0.595 nan 8.360 nan 0.000 0.421 15 I N 2.708 123.422 120.570 0.240 0.000 2.371 15 I HA 0.157 4.307 4.170 -0.033 0.000 0.290 15 I C 0.060 176.289 176.117 0.187 0.000 1.028 15 I CA -0.006 61.422 61.300 0.213 0.000 1.345 15 I CB 0.847 38.965 38.000 0.196 0.000 1.407 15 I HN 0.359 nan 8.210 nan 0.000 0.501 16 E N 5.812 126.135 120.200 0.206 0.000 2.220 16 E HA 0.201 4.531 4.350 -0.033 0.000 0.256 16 E C -1.073 175.602 176.600 0.126 0.000 0.881 16 E CA -0.549 55.949 56.400 0.164 0.000 0.766 16 E CB 1.148 30.975 29.700 0.211 0.000 1.187 16 E HN 0.504 nan 8.360 nan 0.000 0.419 17 D N 2.656 123.109 120.400 0.088 0.000 2.772 17 D HA -0.217 4.403 4.640 -0.033 0.000 0.233 17 D C 0.880 177.212 176.300 0.054 0.000 1.143 17 D CA 1.665 55.704 54.000 0.066 0.000 0.700 17 D CB -1.083 39.757 40.800 0.066 0.000 1.076 17 D HN 1.004 nan 8.370 nan 0.000 0.430 18 G N -0.850 107.983 108.800 0.055 0.000 2.234 18 G HA2 -0.316 3.624 3.960 -0.033 0.000 0.235 18 G HA3 -0.316 3.624 3.960 -0.033 0.000 0.235 18 G C 0.357 175.268 174.900 0.018 0.000 0.997 18 G CA 0.114 45.237 45.100 0.038 0.000 0.623 18 G HN 0.494 nan 8.290 nan 0.000 0.514 19 I N 2.050 122.629 120.570 0.014 0.000 2.297 19 I HA 0.585 4.735 4.170 -0.033 0.000 0.291 19 I C 0.709 176.782 176.117 -0.074 0.000 1.033 19 I CA -0.274 60.977 61.300 -0.083 0.000 1.253 19 I CB 1.630 39.549 38.000 -0.135 0.000 1.396 19 I HN 0.259 nan 8.210 nan 0.000 0.476 20 A N 7.431 130.186 122.820 -0.108 0.000 2.316 20 A HA 0.520 4.820 4.320 -0.033 0.000 0.311 20 A C -0.551 176.949 177.584 -0.140 0.000 1.339 20 A CA -0.289 51.727 52.037 -0.034 0.000 0.960 20 A CB -0.328 18.665 19.000 -0.011 0.000 1.152 20 A HN 0.576 nan 8.150 nan 0.000 0.547 21 F N 2.615 122.576 119.950 0.017 0.000 2.438 21 F HA 0.298 4.805 4.527 -0.034 0.000 0.360 21 F C 0.348 176.129 175.800 -0.032 0.000 1.118 21 F CA 0.258 58.261 58.000 0.005 0.000 1.164 21 F CB 1.243 40.255 39.000 0.020 0.000 1.131 21 F HN 0.274 nan 8.300 nan 0.000 0.527 22 V N 6.550 126.505 119.914 0.069 0.000 2.333 22 V HA 0.324 4.424 4.120 -0.033 0.000 0.274 22 V C 0.067 176.139 176.094 -0.036 0.000 1.028 22 V CA -0.608 61.655 62.300 -0.062 0.000 0.851 22 V CB 0.990 32.705 31.823 -0.181 0.000 1.000 22 V HN 0.469 nan 8.190 nan 0.000 0.456 23 I N 5.890 126.428 120.570 -0.053 0.000 2.382 23 I HA 0.355 4.505 4.170 -0.033 0.000 0.285 23 I C -0.026 176.011 176.117 -0.133 0.000 1.007 23 I CA -0.394 60.878 61.300 -0.048 0.000 1.142 23 I CB 1.393 39.395 38.000 0.002 0.000 1.289 23 I HN 0.367 nan 8.210 nan 0.000 0.453 24 L N 6.161 127.265 121.223 -0.199 0.000 2.499 24 L HA 0.105 4.425 4.340 -0.033 0.000 0.273 24 L C 0.802 177.587 176.870 -0.142 0.000 1.195 24 L CA 0.398 55.097 54.840 -0.235 0.000 0.882 24 L CB 0.012 41.884 42.059 -0.312 0.000 1.133 24 L HN 0.742 nan 8.230 nan 0.000 0.483 25 N N 3.306 121.935 118.700 -0.119 0.000 2.646 25 N HA 0.195 4.915 4.740 -0.033 0.000 0.303 25 N C -0.375 175.107 175.510 -0.045 0.000 1.921 25 N CA -0.313 52.699 53.050 -0.062 0.000 0.872 25 N CB 0.451 38.917 38.487 -0.036 0.000 1.327 25 N HN 0.618 nan 8.380 nan 0.000 0.492 26 R N 1.121 121.591 120.500 -0.050 0.000 2.989 26 R HA 0.235 4.555 4.340 -0.033 0.000 0.340 26 R C -1.768 174.523 176.300 -0.016 0.000 1.205 26 R CA -1.257 54.824 56.100 -0.033 0.000 1.235 26 R CB 1.010 31.284 30.300 -0.043 0.000 1.394 26 R HN 0.332 nan 8.270 nan 0.000 0.598 27 P HA -0.147 nan 4.420 nan 0.000 0.220 27 P C 0.472 177.785 177.300 0.023 0.000 1.148 27 P CA 1.101 64.210 63.100 0.016 0.000 0.803 27 P CB 0.443 32.154 31.700 0.019 0.000 0.782 28 E N -0.275 119.932 120.200 0.011 0.000 2.418 28 E HA -0.075 4.255 4.350 -0.033 0.000 0.197 28 E C 1.810 178.411 176.600 0.000 0.000 1.026 28 E CA 0.751 57.156 56.400 0.009 0.000 0.862 28 E CB -0.382 29.321 29.700 0.005 0.000 0.799 28 E HN 0.341 nan 8.360 nan 0.000 0.518 29 R N 1.043 121.539 120.500 -0.005 0.000 2.613 29 R HA 0.161 4.481 4.340 -0.033 0.000 0.361 29 R C 0.483 176.772 176.300 -0.018 0.000 1.072 29 R CA -0.401 55.688 56.100 -0.018 0.000 1.089 29 R CB -0.586 29.701 30.300 -0.022 0.000 1.343 29 R HN -0.085 nan 8.270 nan 0.000 0.571 30 R N 1.337 121.843 120.500 0.009 0.000 3.405 30 R HA -0.183 4.137 4.340 -0.033 0.000 0.258 30 R C -0.551 175.769 176.300 0.034 0.000 1.030 30 R CA 0.836 56.966 56.100 0.049 0.000 0.691 30 R CB -2.751 27.561 30.300 0.021 0.000 1.093 30 R HN 0.821 nan 8.270 nan 0.000 0.448 31 N N -3.115 115.582 118.700 -0.005 0.000 2.725 31 N HA -0.225 4.495 4.740 -0.033 0.000 0.249 31 N C 0.212 175.686 175.510 -0.059 0.000 1.103 31 N CA 1.331 54.350 53.050 -0.052 0.000 0.707 31 N CB -1.186 37.247 38.487 -0.089 0.000 1.043 31 N HN 0.710 nan 8.380 nan 0.000 0.553 32 A N 0.105 122.900 122.820 -0.043 0.000 2.531 32 A HA 0.294 4.594 4.320 -0.033 0.000 0.236 32 A C 0.951 178.495 177.584 -0.066 0.000 1.062 32 A CA 0.258 52.264 52.037 -0.051 0.000 0.760 32 A CB 0.196 19.164 19.000 -0.053 0.000 0.995 32 A HN 0.314 nan 8.150 nan 0.000 0.501 33 M N 3.655 123.204 119.600 -0.086 0.000 2.206 33 M HA 0.204 4.664 4.480 -0.033 0.000 0.353 33 M C 0.446 176.687 176.300 -0.099 0.000 1.242 33 M CA -0.031 55.218 55.300 -0.084 0.000 1.179 33 M CB 0.477 33.044 32.600 -0.055 0.000 1.374 33 M HN 0.822 nan 8.290 nan 0.000 0.427 34 S N 2.405 118.088 115.700 -0.028 0.000 2.713 34 S HA 0.531 4.981 4.470 -0.033 0.000 0.283 34 S C -2.181 172.468 174.600 0.082 0.000 1.161 34 S CA -1.395 56.828 58.200 0.038 0.000 0.999 34 S CB 1.036 64.245 63.200 0.014 0.000 1.039 34 S HN 0.318 nan 8.310 nan 0.000 0.548 35 P HA -0.088 nan 4.420 nan 0.000 0.217 35 P C 1.248 178.573 177.300 0.041 0.000 1.148 35 P CA 1.493 64.650 63.100 0.095 0.000 0.828 35 P CB -0.213 31.515 31.700 0.046 0.000 0.783 36 T N -0.607 113.956 114.554 0.015 0.000 2.770 36 T HA -0.096 4.234 4.350 -0.033 0.000 0.263 36 T C 1.717 176.389 174.700 -0.046 0.000 1.039 36 T CA 0.828 62.925 62.100 -0.005 0.000 1.142 36 T CB -0.938 67.928 68.868 -0.003 0.000 0.868 36 T HN 0.082 nan 8.240 nan 0.000 0.435 37 L N 1.307 122.489 121.223 -0.068 0.000 2.083 37 L HA -0.131 4.189 4.340 -0.033 0.000 0.209 37 L C 2.219 178.939 176.870 -0.249 0.000 1.083 37 L CA 1.390 56.129 54.840 -0.168 0.000 0.752 37 L CB -0.358 41.608 42.059 -0.155 0.000 0.899 37 L HN 0.147 nan 8.230 nan 0.000 0.433 38 N N 0.045 118.708 118.700 -0.062 0.000 2.120 38 N HA -0.216 4.504 4.740 -0.033 0.000 0.188 38 N C 1.913 177.393 175.510 -0.050 0.000 1.024 38 N CA 1.309 54.402 53.050 0.071 0.000 0.852 38 N CB -0.362 38.294 38.487 0.282 0.000 1.003 38 N HN 0.366 nan 8.380 nan 0.000 0.424 39 R N 1.204 121.684 120.500 -0.033 0.000 2.092 39 R HA -0.013 4.307 4.340 -0.033 0.000 0.231 39 R C 1.648 177.891 176.300 -0.095 0.000 1.119 39 R CA 1.047 57.132 56.100 -0.026 0.000 0.970 39 R CB 0.120 30.426 30.300 0.009 0.000 0.864 39 R HN 0.359 nan 8.270 nan 0.000 0.440 40 E N -0.284 119.817 120.200 -0.164 0.000 2.107 40 E HA -0.161 4.169 4.350 -0.033 0.000 0.191 40 E C 2.026 178.288 176.600 -0.563 0.000 0.982 40 E CA 0.844 57.090 56.400 -0.256 0.000 0.809 40 E CB 0.040 29.615 29.700 -0.209 0.000 0.756 40 E HN 0.250 nan 8.360 nan 0.000 0.459 41 M N 0.478 119.663 119.600 -0.692 0.000 2.159 41 M HA -0.115 4.345 4.480 -0.033 0.000 0.263 41 M C 2.339 178.320 176.300 -0.531 0.000 1.063 41 M CA 1.198 55.936 55.300 -0.936 0.000 1.110 41 M CB -0.693 30.759 32.600 -1.913 0.000 1.374 41 M HN 0.146 nan 8.290 nan 0.000 0.411 42 I N 0.251 120.657 120.570 -0.273 0.000 2.151 42 I HA -0.348 3.802 4.170 -0.033 0.000 0.243 42 I C 2.202 178.272 176.117 -0.078 0.000 1.080 42 I CA 1.735 62.997 61.300 -0.062 0.000 1.339 42 I CB -0.616 37.393 38.000 0.014 0.000 1.039 42 I HN 0.262 nan 8.210 nan 0.000 0.409 43 D N 0.642 120.985 120.400 -0.095 0.000 2.097 43 D HA -0.150 4.470 4.640 -0.033 0.000 0.195 43 D C 2.204 178.485 176.300 -0.030 0.000 0.989 43 D CA 1.265 55.280 54.000 0.023 0.000 0.827 43 D CB -0.045 40.877 40.800 0.204 0.000 0.966 43 D HN 0.066 nan 8.370 nan 0.000 0.456 44 V N 0.585 120.260 119.914 -0.398 0.000 2.250 44 V HA -0.282 3.818 4.120 -0.033 0.000 0.250 44 V C 2.730 178.662 176.094 -0.270 0.000 1.060 44 V CA 1.636 63.572 62.300 -0.607 0.000 1.030 44 V CB -0.576 30.630 31.823 -1.028 0.000 0.643 44 V HN 0.335 nan 8.190 nan 0.000 0.445 45 L N -0.688 120.419 121.223 -0.194 0.000 2.056 45 L HA -0.185 4.135 4.340 -0.033 0.000 0.207 45 L C 2.587 179.560 176.870 0.171 0.000 1.078 45 L CA 1.668 56.494 54.840 -0.023 0.000 0.749 45 L CB -0.616 41.431 42.059 -0.021 0.000 0.901 45 L HN 0.413 nan 8.230 nan 0.000 0.433 46 E N -0.579 119.682 120.200 0.102 0.000 2.110 46 E HA -0.172 4.158 4.350 -0.033 0.000 0.193 46 E C 2.075 178.742 176.600 0.112 0.000 0.988 46 E CA 1.729 58.195 56.400 0.110 0.000 0.804 46 E CB -0.042 29.708 29.700 0.083 0.000 0.745 46 E HN 0.448 nan 8.360 nan 0.000 0.458 47 T N 1.494 116.119 114.554 0.119 0.000 2.701 47 T HA -0.087 4.243 4.350 -0.033 0.000 0.263 47 T C 1.923 176.703 174.700 0.134 0.000 1.040 47 T CA 0.741 62.935 62.100 0.157 0.000 1.147 47 T CB -0.182 68.830 68.868 0.241 0.000 0.865 47 T HN 0.091 nan 8.240 nan 0.000 0.426 48 L N 0.950 122.224 121.223 0.086 0.000 2.191 48 L HA -0.069 4.251 4.340 -0.033 0.000 0.212 48 L C 2.772 179.730 176.870 0.146 0.000 1.103 48 L CA 1.241 56.139 54.840 0.096 0.000 0.769 48 L CB -0.566 41.519 42.059 0.043 0.000 0.908 48 L HN 0.424 nan 8.230 nan 0.000 0.438 49 E N 0.005 120.299 120.200 0.157 0.000 2.110 49 E HA -0.231 4.099 4.350 -0.033 0.000 0.193 49 E C 1.778 178.387 176.600 0.014 0.000 0.988 49 E CA 0.994 57.413 56.400 0.030 0.000 0.804 49 E CB 0.253 29.937 29.700 -0.026 0.000 0.745 49 E HN 0.425 nan 8.360 nan 0.000 0.458 50 Q N 0.470 120.304 119.800 0.056 0.000 2.319 50 Q HA 0.031 4.351 4.340 -0.033 0.000 0.202 50 Q C -0.325 175.716 176.000 0.069 0.000 0.896 50 Q CA 0.274 56.108 55.803 0.051 0.000 0.942 50 Q CB 0.473 29.247 28.738 0.060 0.000 1.083 50 Q HN 0.141 nan 8.270 nan 0.000 0.510 51 D N 1.847 122.305 120.400 0.097 0.000 2.428 51 D HA 0.095 4.715 4.640 -0.033 0.000 0.221 51 D C -1.576 174.778 176.300 0.091 0.000 1.123 51 D CA -2.089 51.983 54.000 0.120 0.000 0.869 51 D CB 1.402 42.324 40.800 0.202 0.000 1.032 51 D HN -0.064 nan 8.370 nan 0.000 0.506 52 P HA -0.119 nan 4.420 nan 0.000 0.223 52 P C 0.972 178.304 177.300 0.054 0.000 1.144 52 P CA 0.510 63.638 63.100 0.047 0.000 0.783 52 P CB 0.230 31.950 31.700 0.034 0.000 0.771 53 A N -0.051 122.814 122.820 0.074 0.000 2.172 53 A HA 0.211 4.511 4.320 -0.033 0.000 0.216 53 A C 1.511 179.146 177.584 0.085 0.000 1.154 53 A CA 0.823 52.907 52.037 0.079 0.000 0.701 53 A CB -0.811 18.247 19.000 0.096 0.000 0.789 53 A HN 0.292 nan 8.150 nan 0.000 0.465 54 A N -0.442 122.431 122.820 0.089 0.000 2.280 54 A HA 0.565 4.865 4.320 -0.033 0.000 0.320 54 A C 1.100 178.717 177.584 0.054 0.000 1.366 54 A CA 0.084 52.166 52.037 0.075 0.000 0.938 54 A CB 0.461 19.515 19.000 0.090 0.000 1.157 54 A HN 0.472 nan 8.150 nan 0.000 0.536 55 G N 1.283 110.103 108.800 0.034 0.000 2.576 55 G HA2 0.385 4.325 3.960 -0.033 0.000 0.210 55 G HA3 0.385 4.325 3.960 -0.033 0.000 0.210 55 G C 0.172 175.085 174.900 0.022 0.000 1.143 55 G CA 0.527 45.640 45.100 0.023 0.000 0.819 55 G HN 0.678 nan 8.290 nan 0.000 0.534 56 V N 0.779 120.695 119.914 0.003 0.000 2.841 56 V HA 0.499 4.599 4.120 -0.033 0.000 0.310 56 V C -1.193 174.873 176.094 -0.048 0.000 1.090 56 V CA -0.806 61.487 62.300 -0.012 0.000 0.930 56 V CB 2.270 34.061 31.823 -0.053 0.000 1.014 56 V HN 0.050 nan 8.190 nan 0.000 0.425 57 L N 4.190 125.396 121.223 -0.028 0.000 2.282 57 L HA 0.578 4.898 4.340 -0.033 0.000 0.288 57 L C -0.231 176.555 176.870 -0.141 0.000 1.033 57 L CA 0.023 54.809 54.840 -0.090 0.000 0.807 57 L CB 1.769 43.775 42.059 -0.088 0.000 1.209 57 L HN 0.444 nan 8.230 nan 0.000 0.423 58 V N 5.049 124.816 119.914 -0.246 0.000 2.347 58 V HA 0.341 4.441 4.120 -0.033 0.000 0.280 58 V C -0.333 175.745 176.094 -0.028 0.000 1.021 58 V CA -0.697 61.480 62.300 -0.205 0.000 0.847 58 V CB 1.647 33.169 31.823 -0.501 0.000 0.990 58 V HN 0.443 nan 8.190 nan 0.000 0.444 59 L N 5.895 127.174 121.223 0.093 0.000 2.260 59 L HA 0.746 5.066 4.340 -0.033 0.000 0.289 59 L C 0.050 177.150 176.870 0.383 0.000 1.057 59 L CA 1.182 56.128 54.840 0.177 0.000 0.811 59 L CB 1.185 43.390 42.059 0.244 0.000 1.184 59 L HN 0.804 nan 8.230 nan 0.000 0.429 60 T N 2.648 117.344 114.554 0.238 0.000 2.754 60 T HA 0.848 5.178 4.350 -0.033 0.000 0.296 60 T C -0.767 173.936 174.700 0.005 0.000 1.205 60 T CA -0.152 62.141 62.100 0.322 0.000 1.009 60 T CB 1.439 70.510 68.868 0.338 0.000 1.368 60 T HN 0.792 nan 8.240 nan 0.000 0.509 61 G N 0.341 109.174 108.800 0.056 0.000 2.524 61 G HA2 0.704 4.644 3.960 -0.033 0.000 0.310 61 G HA3 0.704 4.644 3.960 -0.033 0.000 0.310 61 G C -0.726 174.183 174.900 0.016 0.000 1.279 61 G CA -0.257 44.805 45.100 -0.062 0.000 0.974 61 G HN 0.916 nan 8.290 nan 0.000 0.484 62 A N 0.258 123.073 122.820 -0.010 0.000 2.340 62 A HA 0.846 5.146 4.320 -0.033 0.000 0.268 62 A C 1.256 178.858 177.584 0.031 0.000 1.100 62 A CA 1.015 53.056 52.037 0.007 0.000 0.803 62 A CB 0.094 19.090 19.000 -0.005 0.000 1.043 62 A HN 2.701 nan 8.150 nan 0.000 0.488 63 G N 0.771 109.590 108.800 0.032 0.000 2.539 63 G HA2 -0.250 3.690 3.960 -0.033 0.000 0.256 63 G HA3 -0.250 3.690 3.960 -0.033 0.000 0.256 63 G C 0.706 175.644 174.900 0.063 0.000 1.233 63 G CA 0.609 45.739 45.100 0.050 0.000 0.936 63 G HN 0.804 nan 8.290 nan 0.000 0.571 64 E N 0.343 120.607 120.200 0.107 0.000 2.076 64 E HA 0.271 4.602 4.350 -0.033 0.000 0.190 64 E C 1.884 178.562 176.600 0.130 0.000 0.979 64 E CA 0.662 57.132 56.400 0.117 0.000 0.807 64 E CB -0.114 29.756 29.700 0.283 0.000 0.761 64 E HN 0.876 nan 8.360 nan 0.000 0.454 65 A N 0.150 123.161 122.820 0.320 0.000 2.371 65 A HA 0.055 4.355 4.320 -0.033 0.000 0.257 65 A C 0.110 177.834 177.584 0.233 0.000 1.089 65 A CA -0.292 51.970 52.037 0.375 0.000 0.794 65 A CB 0.248 19.470 19.000 0.370 0.000 1.029 65 A HN 0.408 nan 8.150 nan 0.000 0.488 66 W N 1.959 123.273 121.300 0.023 0.000 2.484 66 W HA 0.155 4.794 4.660 -0.035 0.000 0.320 66 W C 0.886 177.432 176.519 0.046 0.000 1.159 66 W CA 2.035 59.374 57.345 -0.010 0.000 1.352 66 W CB -0.134 29.269 29.460 -0.096 0.000 1.185 66 W HN 0.644 nan 8.180 nan 0.000 0.470 67 T N -0.725 113.902 114.554 0.122 0.000 2.971 67 T HA 0.507 4.837 4.350 -0.033 0.000 0.304 67 T C 0.124 174.976 174.700 0.254 0.000 1.038 67 T CA -0.190 61.935 62.100 0.041 0.000 1.007 67 T CB 1.239 70.007 68.868 -0.168 0.000 1.055 67 T HN 0.224 nan 8.240 nan 0.000 0.451 68 A N 2.786 125.734 122.820 0.214 0.000 2.255 68 A HA 0.610 4.910 4.320 -0.033 0.000 0.206 68 A C 1.396 179.084 177.584 0.173 0.000 1.193 68 A CA 0.846 53.035 52.037 0.254 0.000 0.794 68 A CB -1.351 17.659 19.000 0.016 0.000 0.794 68 A HN 1.967 nan 8.150 nan 0.000 0.481 69 G N -1.750 107.140 108.800 0.151 0.000 2.483 69 G HA2 0.060 4.000 3.960 -0.033 0.000 0.521 69 G HA3 0.060 4.000 3.960 -0.033 0.000 0.521 69 G C -0.372 174.509 174.900 -0.033 0.000 1.278 69 G CA -0.514 44.647 45.100 0.101 0.000 0.965 69 G HN 0.208 nan 8.290 nan 0.000 0.504 70 M N 0.972 120.510 119.600 -0.103 0.000 2.252 70 M HA 0.204 4.664 4.480 -0.033 0.000 0.321 70 M C 0.636 176.839 176.300 -0.162 0.000 1.070 70 M CA -0.435 54.669 55.300 -0.327 0.000 1.143 70 M CB 0.048 32.242 32.600 -0.678 0.000 1.498 70 M HN 0.651 nan 8.290 nan 0.000 0.445 71 D N 2.402 122.707 120.400 -0.158 0.000 2.325 71 D HA 0.049 4.669 4.640 -0.033 0.000 0.251 71 D C 0.764 177.093 176.300 0.049 0.000 1.196 71 D CA -0.337 53.640 54.000 -0.039 0.000 0.866 71 D CB 0.810 41.603 40.800 -0.011 0.000 1.101 71 D HN 0.332 nan 8.370 nan 0.000 0.476 72 L N 4.385 125.636 121.223 0.048 0.000 2.201 72 L HA -0.097 4.223 4.340 -0.033 0.000 0.212 72 L C 2.085 179.033 176.870 0.129 0.000 1.105 72 L CA 1.409 56.323 54.840 0.122 0.000 0.775 72 L CB -0.681 41.294 42.059 -0.140 0.000 0.913 72 L HN 0.531 nan 8.230 nan 0.000 0.440 73 K N -0.431 120.007 120.400 0.063 0.000 2.063 73 K HA -0.050 4.250 4.320 -0.033 0.000 0.204 73 K C 1.805 178.435 176.600 0.050 0.000 1.039 73 K CA 0.667 56.985 56.287 0.052 0.000 0.957 73 K CB 0.251 32.766 32.500 0.025 0.000 0.764 73 K HN 0.207 nan 8.250 nan 0.000 0.447 74 E N -0.938 119.284 120.200 0.036 0.000 2.170 74 E HA -0.132 4.198 4.350 -0.033 0.000 0.191 74 E C 1.669 178.271 176.600 0.002 0.000 0.981 74 E CA 0.638 57.049 56.400 0.019 0.000 0.830 74 E CB 0.117 29.827 29.700 0.017 0.000 0.775 74 E HN 0.326 nan 8.360 nan 0.000 0.470 75 Y N -0.400 119.816 120.300 -0.140 0.000 2.262 75 Y HA -0.029 4.500 4.550 -0.035 0.000 0.295 75 Y C 1.460 177.172 175.900 -0.314 0.000 1.121 75 Y CA 1.242 59.173 58.100 -0.282 0.000 1.144 75 Y CB 0.125 38.310 38.460 -0.459 0.000 1.043 75 Y HN -0.108 nan 8.280 nan 0.000 0.528 76 F N -0.700 119.274 119.950 0.040 0.000 2.287 76 F HA 0.126 4.636 4.527 -0.028 0.000 0.276 76 F C 2.650 178.423 175.800 -0.044 0.000 1.047 76 F CA 0.704 58.688 58.000 -0.027 0.000 1.194 76 F CB -0.598 38.425 39.000 0.038 0.000 1.118 76 F HN -0.316 nan 8.300 nan 0.000 0.556 77 R N 1.155 121.780 120.500 0.208 0.000 2.073 77 R HA -0.160 4.160 4.340 -0.033 0.000 0.234 77 R C 1.809 178.142 176.300 0.056 0.000 1.134 77 R CA 2.055 58.222 56.100 0.111 0.000 0.952 77 R CB -0.419 29.933 30.300 0.087 0.000 0.850 77 R HN 0.331 nan 8.270 nan 0.000 0.433 78 E N -0.251 119.969 120.200 0.034 0.000 2.209 78 E HA -0.150 4.180 4.350 -0.033 0.000 0.196 78 E C 1.837 178.429 176.600 -0.014 0.000 0.993 78 E CA 1.394 57.798 56.400 0.007 0.000 0.819 78 E CB 0.176 29.876 29.700 -0.000 0.000 0.745 78 E HN 0.217 nan 8.360 nan 0.000 0.477 79 V N 0.956 120.848 119.914 -0.036 0.000 2.825 79 V HA -0.111 3.989 4.120 -0.033 0.000 0.246 79 V C 1.288 177.356 176.094 -0.042 0.000 1.068 79 V CA 1.219 63.475 62.300 -0.073 0.000 1.088 79 V CB -0.056 31.659 31.823 -0.179 0.000 0.733 79 V HN 0.115 nan 8.190 nan 0.000 0.468 80 D N 0.962 121.360 120.400 -0.004 0.000 2.224 80 D HA 0.004 4.624 4.640 -0.033 0.000 0.205 80 D C 1.951 178.257 176.300 0.010 0.000 0.965 80 D CA 1.347 55.357 54.000 0.016 0.000 0.852 80 D CB 0.018 40.856 40.800 0.063 0.000 0.947 80 D HN 0.435 nan 8.370 nan 0.000 0.494 81 A N 0.095 122.920 122.820 0.008 0.000 2.275 81 A HA 0.447 4.747 4.320 -0.033 0.000 0.212 81 A C 1.363 178.946 177.584 -0.001 0.000 1.201 81 A CA 0.480 52.520 52.037 0.005 0.000 0.843 81 A CB -0.062 18.943 19.000 0.009 0.000 0.873 81 A HN 0.197 nan 8.150 nan 0.000 0.492 82 G N -0.074 108.721 108.800 -0.008 0.000 2.531 82 G HA2 0.493 4.433 3.960 -0.033 0.000 0.281 82 G HA3 0.493 4.433 3.960 -0.033 0.000 0.281 82 G C -2.683 172.210 174.900 -0.012 0.000 1.382 82 G CA -1.390 43.703 45.100 -0.012 0.000 1.045 82 G HN 0.146 nan 8.290 nan 0.000 0.533 83 P HA 0.108 nan 4.420 nan 0.000 0.267 83 P C 0.808 178.101 177.300 -0.012 0.000 1.205 83 P CA -0.226 62.868 63.100 -0.010 0.000 0.765 83 P CB 1.151 32.845 31.700 -0.009 0.000 0.828 84 E N 2.572 122.768 120.200 -0.007 0.000 2.097 84 E HA -0.219 4.111 4.350 -0.033 0.000 0.196 84 E C 1.462 178.058 176.600 -0.007 0.000 1.000 84 E CA 1.442 57.839 56.400 -0.005 0.000 0.804 84 E CB -0.100 29.601 29.700 0.001 0.000 0.740 84 E HN 0.364 nan 8.360 nan 0.000 0.454 85 I N 0.634 121.201 120.570 -0.005 0.000 2.614 85 I HA -0.215 3.935 4.170 -0.033 0.000 0.258 85 I C 2.075 178.186 176.117 -0.009 0.000 1.189 85 I CA 0.557 61.855 61.300 -0.004 0.000 1.462 85 I CB -0.110 37.889 38.000 -0.001 0.000 1.092 85 I HN 0.121 nan 8.210 nan 0.000 0.442 86 L N -0.337 120.876 121.223 -0.017 0.000 2.162 86 L HA -0.059 4.261 4.340 -0.033 0.000 0.205 86 L C 2.369 179.213 176.870 -0.044 0.000 1.086 86 L CA 1.476 56.300 54.840 -0.026 0.000 0.778 86 L CB -1.141 40.900 42.059 -0.029 0.000 0.928 86 L HN 0.369 nan 8.230 nan 0.000 0.446 87 Q N -0.476 119.296 119.800 -0.047 0.000 2.061 87 Q HA -0.227 4.093 4.340 -0.033 0.000 0.204 87 Q C 1.773 177.745 176.000 -0.047 0.000 0.984 87 Q CA 1.834 57.595 55.803 -0.070 0.000 0.846 87 Q CB 0.146 28.855 28.738 -0.048 0.000 0.902 87 Q HN 0.364 nan 8.270 nan 0.000 0.421 88 E N 0.707 120.898 120.200 -0.016 0.000 2.160 88 E HA -0.207 4.123 4.350 -0.033 0.000 0.195 88 E C 1.674 178.278 176.600 0.006 0.000 0.991 88 E CA 1.204 57.607 56.400 0.005 0.000 0.810 88 E CB -0.239 29.468 29.700 0.011 0.000 0.742 88 E HN 0.429 nan 8.360 nan 0.000 0.466 89 K N 0.635 121.032 120.400 -0.004 0.000 2.103 89 K HA -0.029 4.271 4.320 -0.033 0.000 0.204 89 K C 2.179 178.782 176.600 0.005 0.000 1.052 89 K CA 0.631 56.919 56.287 0.001 0.000 0.945 89 K CB -0.006 32.492 32.500 -0.003 0.000 0.722 89 K HN 0.049 nan 8.250 nan 0.000 0.443 90 I N 0.632 121.193 120.570 -0.016 0.000 2.233 90 I HA -0.220 3.930 4.170 -0.033 0.000 0.243 90 I C 2.468 178.623 176.117 0.062 0.000 1.093 90 I CA 0.925 62.215 61.300 -0.017 0.000 1.380 90 I CB -0.196 37.718 38.000 -0.142 0.000 1.067 90 I HN 0.161 nan 8.210 nan 0.000 0.413 91 R N 0.372 120.896 120.500 0.040 0.000 2.113 91 R HA -0.255 4.065 4.340 -0.033 0.000 0.244 91 R C 2.457 178.818 176.300 0.103 0.000 1.142 91 R CA 1.872 58.049 56.100 0.129 0.000 0.953 91 R CB -0.489 29.869 30.300 0.095 0.000 0.860 91 R HN 0.309 nan 8.270 nan 0.000 0.438 92 R N 1.134 121.667 120.500 0.055 0.000 2.120 92 R HA -0.159 4.161 4.340 -0.033 0.000 0.234 92 R C 1.593 177.884 176.300 -0.014 0.000 1.123 92 R CA 1.704 57.813 56.100 0.016 0.000 0.975 92 R CB 0.027 30.332 30.300 0.008 0.000 0.866 92 R HN 0.353 nan 8.270 nan 0.000 0.446 93 E N -0.093 120.125 120.200 0.029 0.000 2.112 93 E HA -0.092 4.238 4.350 -0.033 0.000 0.190 93 E C 1.986 178.636 176.600 0.082 0.000 0.979 93 E CA 0.827 57.259 56.400 0.052 0.000 0.814 93 E CB -0.052 29.695 29.700 0.077 0.000 0.762 93 E HN 0.430 nan 8.360 nan 0.000 0.460 94 A N 1.307 124.178 122.820 0.085 0.000 1.859 94 A HA -0.274 4.026 4.320 -0.033 0.000 0.217 94 A C 2.374 179.785 177.584 -0.288 0.000 1.198 94 A CA 2.126 54.140 52.037 -0.038 0.000 0.629 94 A CB -0.867 18.141 19.000 0.013 0.000 0.830 94 A HN 0.167 nan 8.150 nan 0.000 0.446 95 S N -0.734 114.851 115.700 -0.191 0.000 2.368 95 S HA -0.302 4.148 4.470 -0.033 0.000 0.226 95 S C 2.121 176.245 174.600 -0.794 0.000 1.044 95 S CA 1.860 59.763 58.200 -0.494 0.000 1.062 95 S CB -0.470 62.540 63.200 -0.316 0.000 0.931 95 S HN 0.652 nan 8.310 nan 0.000 0.440 96 Q N 0.897 120.437 119.800 -0.433 0.000 2.062 96 Q HA -0.178 4.142 4.340 -0.033 0.000 0.209 96 Q C 1.916 177.794 176.000 -0.205 0.000 0.996 96 Q CA 2.361 57.983 55.803 -0.302 0.000 0.859 96 Q CB -0.480 28.198 28.738 -0.100 0.000 0.920 96 Q HN 0.885 nan 8.270 nan 0.000 0.415 97 W N -0.667 120.494 121.300 -0.231 0.000 2.539 97 W HA 0.044 4.684 4.660 -0.034 0.000 0.281 97 W C 1.320 177.740 176.519 -0.165 0.000 1.220 97 W CA 0.555 57.786 57.345 -0.189 0.000 1.332 97 W CB -0.518 28.839 29.460 -0.171 0.000 1.095 97 W HN 0.177 nan 8.180 nan 0.000 0.571 98 Q N 0.088 119.176 119.800 -1.187 0.000 2.181 98 Q HA -0.181 4.140 4.340 -0.033 0.000 0.205 98 Q C 1.857 177.703 176.000 -0.257 0.000 0.980 98 Q CA 2.829 58.000 55.803 -1.053 0.000 0.862 98 Q CB -0.338 27.913 28.738 -0.811 0.000 0.905 98 Q HN 0.699 nan 8.270 nan 0.000 0.429 99 W N -2.604 118.552 121.300 -0.240 0.000 3.362 99 W HA 0.236 4.876 4.660 -0.033 0.000 0.161 99 W C 0.999 177.491 176.519 -0.045 0.000 0.901 99 W CA -0.295 56.987 57.345 -0.106 0.000 1.359 99 W CB -0.234 29.169 29.460 -0.095 0.000 0.593 99 W HN -0.174 nan 8.180 nan 0.000 0.879 100 K N 1.669 121.566 120.400 -0.839 0.000 2.032 100 K HA -0.060 4.240 4.320 -0.033 0.000 0.209 100 K C 2.072 178.575 176.600 -0.162 0.000 1.048 100 K CA 2.051 58.003 56.287 -0.559 0.000 0.927 100 K CB -0.224 31.842 32.500 -0.723 0.000 0.712 100 K HN 0.167 nan 8.250 nan 0.000 0.441 101 L N 0.252 121.416 121.223 -0.097 0.000 2.209 101 L HA -0.080 4.240 4.340 -0.033 0.000 0.207 101 L C 2.302 179.283 176.870 0.184 0.000 1.094 101 L CA 0.156 55.040 54.840 0.073 0.000 0.790 101 L CB -0.152 41.975 42.059 0.114 0.000 0.932 101 L HN 0.095 nan 8.230 nan 0.000 0.447 102 L N 0.007 121.290 121.223 0.101 0.000 2.209 102 L HA -0.043 4.277 4.340 -0.033 0.000 0.207 102 L C 2.626 179.601 176.870 0.175 0.000 1.094 102 L CA 1.388 56.292 54.840 0.107 0.000 0.790 102 L CB -0.522 41.566 42.059 0.049 0.000 0.932 102 L HN 0.102 nan 8.230 nan 0.000 0.447 103 R N -0.926 119.677 120.500 0.171 0.000 2.092 103 R HA -0.066 4.254 4.340 -0.033 0.000 0.231 103 R C 0.879 177.255 176.300 0.126 0.000 1.119 103 R CA 1.223 57.425 56.100 0.170 0.000 0.970 103 R CB -0.010 30.416 30.300 0.209 0.000 0.864 103 R HN 0.243 nan 8.270 nan 0.000 0.440 104 M N 0.714 120.346 119.600 0.053 0.000 2.756 104 M HA 0.096 4.556 4.480 -0.033 0.000 0.320 104 M C -0.824 175.520 176.300 0.074 0.000 1.245 104 M CA -0.687 54.483 55.300 -0.217 0.000 0.972 104 M CB -0.399 31.978 32.600 -0.373 0.000 1.327 104 M HN 0.051 nan 8.290 nan 0.000 0.505 105 Y N 0.661 121.048 120.300 0.144 0.000 2.788 105 Y HA 0.016 4.546 4.550 -0.033 0.000 0.341 105 Y C 1.553 177.629 175.900 0.293 0.000 1.258 105 Y CA 0.552 58.758 58.100 0.176 0.000 1.503 105 Y CB 0.988 39.523 38.460 0.125 0.000 1.325 105 Y HN 0.456 nan 8.280 nan 0.000 0.614 106 A N 5.228 127.825 122.820 -0.372 0.000 1.972 106 A HA -0.070 4.230 4.320 -0.033 0.000 0.219 106 A C 0.650 178.113 177.584 -0.202 0.000 1.169 106 A CA 1.197 53.087 52.037 -0.244 0.000 0.635 106 A CB -0.248 18.556 19.000 -0.327 0.000 0.810 106 A HN 0.698 nan 8.150 nan 0.000 0.446 107 K N -0.050 120.220 120.400 -0.217 0.000 2.166 107 K HA 0.420 4.720 4.320 -0.033 0.000 0.245 107 K C -2.878 173.847 176.600 0.209 0.000 0.967 107 K CA -2.480 53.825 56.287 0.030 0.000 0.863 107 K CB 1.117 33.666 32.500 0.082 0.000 1.107 107 K HN 0.036 nan 8.250 nan 0.000 0.436 108 P HA -0.001 nan 4.420 nan 0.000 0.271 108 P C -0.812 176.555 177.300 0.112 0.000 1.218 108 P CA -0.095 63.068 63.100 0.104 0.000 0.780 108 P CB 0.711 32.434 31.700 0.039 0.000 0.901 109 T N 0.125 114.733 114.554 0.091 0.000 2.893 109 T HA 0.769 5.099 4.350 -0.033 0.000 0.293 109 T C -0.396 174.322 174.700 0.029 0.000 1.027 109 T CA -0.756 61.376 62.100 0.052 0.000 0.988 109 T CB 0.919 69.819 68.868 0.052 0.000 1.043 109 T HN 0.242 nan 8.240 nan 0.000 0.461 110 I N 1.641 122.215 120.570 0.008 0.000 2.534 110 I HA 0.598 4.748 4.170 -0.033 0.000 0.288 110 I C 0.176 176.322 176.117 0.047 0.000 1.077 110 I CA -1.405 59.900 61.300 0.008 0.000 1.051 110 I CB 2.026 40.012 38.000 -0.024 0.000 1.234 110 I HN 0.956 nan 8.210 nan 0.000 0.425 111 A N 7.260 130.110 122.820 0.050 0.000 2.362 111 A HA 0.550 4.850 4.320 -0.033 0.000 0.276 111 A C -0.228 177.338 177.584 -0.029 0.000 1.153 111 A CA -0.180 51.905 52.037 0.081 0.000 0.813 111 A CB 0.444 19.400 19.000 -0.074 0.000 1.081 111 A HN 0.831 nan 8.150 nan 0.000 0.507 112 M N 4.822 124.470 119.600 0.080 0.000 2.131 112 M HA 0.336 4.796 4.480 -0.033 0.000 0.345 112 M C -1.369 174.864 176.300 -0.110 0.000 1.060 112 M CA -0.420 54.892 55.300 0.020 0.000 1.011 112 M CB 0.356 33.049 32.600 0.155 0.000 1.328 112 M HN 0.364 nan 8.290 nan 0.000 0.396 113 V N 6.141 125.804 119.914 -0.417 0.000 2.338 113 V HA 0.091 4.191 4.120 -0.033 0.000 0.255 113 V C 1.201 177.129 176.094 -0.276 0.000 1.082 113 V CA -0.442 61.423 62.300 -0.725 0.000 0.951 113 V CB -0.251 31.014 31.823 -0.930 0.000 1.102 113 V HN 0.857 nan 8.190 nan 0.000 0.489 114 N N 3.787 122.452 118.700 -0.058 0.000 2.457 114 N HA 0.094 4.814 4.740 -0.033 0.000 0.180 114 N C 0.645 176.080 175.510 -0.125 0.000 1.050 114 N CA 1.036 54.066 53.050 -0.033 0.000 0.906 114 N CB 1.178 39.702 38.487 0.061 0.000 0.968 114 N HN 0.655 nan 8.380 nan 0.000 0.445 115 G N -0.582 108.114 108.800 -0.174 0.000 2.512 115 G HA2 0.269 4.209 3.960 -0.033 0.000 0.186 115 G HA3 0.269 4.209 3.960 -0.033 0.000 0.186 115 G C -1.788 172.913 174.900 -0.333 0.000 1.189 115 G CA -0.968 43.922 45.100 -0.349 0.000 0.994 115 G HN 0.170 nan 8.290 nan 0.000 0.506 116 W N -0.359 120.899 121.300 -0.070 0.000 2.377 116 W HA 0.417 5.058 4.660 -0.031 0.000 0.341 116 W C 0.501 176.926 176.519 -0.157 0.000 1.240 116 W CA 0.276 57.563 57.345 -0.097 0.000 1.311 116 W CB 0.379 30.012 29.460 0.289 0.000 1.175 116 W HN 0.448 nan 8.180 nan 0.000 0.571 117 C N 6.000 125.123 119.300 -0.294 0.000 2.781 117 C HA 0.579 5.019 4.460 -0.033 0.000 0.348 117 C C -0.998 173.836 174.990 -0.259 0.000 1.051 117 C CA -1.265 57.650 59.018 -0.172 0.000 1.347 117 C CB -1.394 26.014 27.740 -0.553 0.000 1.846 117 C HN 0.515 nan 8.230 nan 0.000 0.473 118 F N 4.012 124.148 119.950 0.308 0.000 2.538 118 F HA 0.759 5.266 4.527 -0.033 0.000 0.325 118 F C 1.247 177.259 175.800 0.352 0.000 1.066 118 F CA 1.038 59.238 58.000 0.333 0.000 0.946 118 F CB 1.717 40.820 39.000 0.171 0.000 1.199 118 F HN 0.965 nan 8.300 nan 0.000 0.473 119 G N 1.515 110.580 108.800 0.442 0.000 2.672 119 G HA2 -0.337 3.603 3.960 -0.033 0.000 0.324 119 G HA3 -0.337 3.603 3.960 -0.033 0.000 0.324 119 G C 1.399 176.456 174.900 0.261 0.000 1.286 119 G CA 0.442 45.685 45.100 0.239 0.000 1.004 119 G HN 1.372 nan 8.290 nan 0.000 0.548 120 G N 0.623 109.530 108.800 0.178 0.000 2.516 120 G HA2 0.146 4.086 3.960 -0.033 0.000 0.221 120 G HA3 0.146 4.086 3.960 -0.033 0.000 0.221 120 G C 1.775 176.774 174.900 0.166 0.000 1.107 120 G CA 1.769 46.939 45.100 0.117 0.000 0.747 120 G HN 1.776 nan 8.290 nan 0.000 0.567 121 G N 0.165 109.135 108.800 0.282 0.000 2.470 121 G HA2 -0.101 3.839 3.960 -0.033 0.000 0.220 121 G HA3 -0.101 3.839 3.960 -0.033 0.000 0.220 121 G C 1.396 176.575 174.900 0.464 0.000 1.121 121 G CA 0.408 45.714 45.100 0.344 0.000 0.766 121 G HN 0.364 nan 8.290 nan 0.000 0.553 122 F N 1.933 122.017 119.950 0.224 0.000 2.269 122 F HA -0.046 4.462 4.527 -0.032 0.000 0.301 122 F C 2.926 178.801 175.800 0.124 0.000 1.082 122 F CA 1.138 59.249 58.000 0.185 0.000 1.360 122 F CB -0.277 38.810 39.000 0.144 0.000 1.041 122 F HN 0.082 nan 8.300 nan 0.000 0.512 123 S N 1.080 116.927 115.700 0.244 0.000 2.344 123 S HA -0.141 4.309 4.470 -0.033 0.000 0.217 123 S C -0.210 174.461 174.600 0.118 0.000 1.033 123 S CA 1.665 59.939 58.200 0.124 0.000 1.017 123 S CB -1.676 61.573 63.200 0.082 0.000 0.941 123 S HN 0.259 nan 8.310 nan 0.000 0.430 124 P HA -0.061 nan 4.420 nan 0.000 0.217 124 P C 1.703 179.163 177.300 0.266 0.000 1.150 124 P CA 0.760 63.915 63.100 0.091 0.000 0.832 124 P CB -0.165 31.521 31.700 -0.023 0.000 0.787 125 L N 0.456 121.911 121.223 0.388 0.000 1.991 125 L HA -0.199 4.121 4.340 -0.033 0.000 0.221 125 L C 2.367 179.287 176.870 0.082 0.000 1.079 125 L CA 2.200 57.159 54.840 0.198 0.000 0.778 125 L CB -1.386 40.667 42.059 -0.010 0.000 0.893 125 L HN -0.173 nan 8.230 nan 0.000 0.437 126 V N -0.688 119.282 119.914 0.094 0.000 2.649 126 V HA -0.051 4.049 4.120 -0.033 0.000 0.248 126 V C 2.668 178.817 176.094 0.092 0.000 1.054 126 V CA 1.033 63.377 62.300 0.074 0.000 1.073 126 V CB -0.865 31.006 31.823 0.079 0.000 0.699 126 V HN 0.608 nan 8.190 nan 0.000 0.463 127 A N -0.789 122.101 122.820 0.117 0.000 1.892 127 A HA -0.232 4.068 4.320 -0.033 0.000 0.218 127 A C 1.481 179.142 177.584 0.128 0.000 1.188 127 A CA 1.384 53.502 52.037 0.136 0.000 0.631 127 A CB -0.991 18.104 19.000 0.159 0.000 0.822 127 A HN 0.554 nan 8.150 nan 0.000 0.447 128 C N 1.258 120.631 119.300 0.122 0.000 2.563 128 C HA 0.053 4.493 4.460 -0.033 0.000 0.411 128 C C 1.465 176.507 174.990 0.086 0.000 1.386 128 C CA -0.171 58.909 59.018 0.104 0.000 1.703 128 C CB -0.563 27.241 27.740 0.108 0.000 2.596 128 C HN 0.603 nan 8.230 nan 0.000 0.605 129 D N 1.321 121.775 120.400 0.089 0.000 2.092 129 D HA -0.049 4.571 4.640 -0.033 0.000 0.193 129 D C 0.564 176.886 176.300 0.036 0.000 0.994 129 D CA 1.465 55.513 54.000 0.080 0.000 0.828 129 D CB 0.084 40.935 40.800 0.084 0.000 0.963 129 D HN 0.527 nan 8.370 nan 0.000 0.450 130 L N -0.790 120.443 121.223 0.016 0.000 2.301 130 L HA 0.697 5.017 4.340 -0.033 0.000 0.264 130 L C -0.613 176.241 176.870 -0.027 0.000 1.016 130 L CA -1.070 53.762 54.840 -0.015 0.000 0.821 130 L CB 2.288 44.333 42.059 -0.024 0.000 1.346 130 L HN -0.160 nan 8.230 nan 0.000 0.429 131 A N 2.136 124.923 122.820 -0.056 0.000 2.437 131 A HA 0.760 5.060 4.320 -0.033 0.000 0.293 131 A C -1.287 176.241 177.584 -0.093 0.000 1.038 131 A CA -0.385 51.597 52.037 -0.091 0.000 0.708 131 A CB 1.272 20.189 19.000 -0.137 0.000 1.251 131 A HN 0.415 nan 8.150 nan 0.000 0.409 132 I N 2.028 122.544 120.570 -0.090 0.000 2.404 132 I HA 0.519 4.669 4.170 -0.033 0.000 0.293 132 I C 0.443 176.497 176.117 -0.106 0.000 0.992 132 I CA -0.643 60.611 61.300 -0.077 0.000 1.149 132 I CB 0.554 38.529 38.000 -0.042 0.000 1.315 132 I HN 0.879 nan 8.210 nan 0.000 0.446 133 C N 3.019 122.270 119.300 -0.083 0.000 2.630 133 C HA 0.965 5.405 4.460 -0.033 0.000 0.346 133 C C 0.461 175.418 174.990 -0.055 0.000 1.245 133 C CA -0.792 58.178 59.018 -0.079 0.000 1.804 133 C CB 1.273 29.037 27.740 0.039 0.000 2.279 133 C HN 0.911 nan 8.230 nan 0.000 0.498 134 A N 1.017 123.793 122.820 -0.074 0.000 2.327 134 A HA 0.454 4.754 4.320 -0.033 0.000 0.283 134 A C 0.872 178.427 177.584 -0.049 0.000 1.127 134 A CA -0.085 51.913 52.037 -0.066 0.000 0.810 134 A CB 0.168 19.113 19.000 -0.093 0.000 1.066 134 A HN 0.937 nan 8.150 nan 0.000 0.492 135 D N 1.379 121.758 120.400 -0.036 0.000 2.172 135 D HA -0.174 4.446 4.640 -0.033 0.000 0.196 135 D C 1.280 177.555 176.300 -0.043 0.000 0.999 135 D CA 2.125 56.111 54.000 -0.022 0.000 0.856 135 D CB 0.009 40.798 40.800 -0.019 0.000 0.934 135 D HN 0.773 nan 8.370 nan 0.000 0.453 136 E N 0.102 120.251 120.200 -0.085 0.000 2.427 136 E HA 0.157 4.487 4.350 -0.033 0.000 0.196 136 E C 0.456 176.911 176.600 -0.242 0.000 1.028 136 E CA 0.190 56.508 56.400 -0.137 0.000 0.864 136 E CB 0.059 29.677 29.700 -0.138 0.000 0.813 136 E HN 0.197 nan 8.360 nan 0.000 0.514 137 A N 0.965 123.641 122.820 -0.240 0.000 2.488 137 A HA 0.227 4.527 4.320 -0.033 0.000 0.249 137 A C 0.175 177.515 177.584 -0.406 0.000 1.083 137 A CA 0.078 51.870 52.037 -0.408 0.000 0.768 137 A CB 0.279 19.032 19.000 -0.412 0.000 1.017 137 A HN 0.004 nan 8.150 nan 0.000 0.496 138 T N 2.873 117.085 114.554 -0.569 0.000 2.824 138 T HA 0.600 4.930 4.350 -0.033 0.000 0.280 138 T C -0.765 173.518 174.700 -0.694 0.000 0.995 138 T CA 0.209 62.074 62.100 -0.391 0.000 1.009 138 T CB 0.259 69.063 68.868 -0.106 0.000 0.955 138 T HN 0.362 nan 8.240 nan 0.000 0.452 139 F N 0.995 120.529 119.950 -0.694 0.000 2.522 139 F HA 0.766 5.272 4.527 -0.035 0.000 0.324 139 F C 0.795 176.087 175.800 -0.847 0.000 1.077 139 F CA -0.574 56.856 58.000 -0.950 0.000 0.944 139 F CB 2.410 40.511 39.000 -1.497 0.000 1.175 139 F HN 0.736 nan 8.300 nan 0.000 0.468 140 G N 1.757 110.395 108.800 -0.270 0.000 2.733 140 G HA2 0.501 4.441 3.960 -0.033 0.000 0.297 140 G HA3 0.501 4.441 3.960 -0.033 0.000 0.297 140 G C -2.289 172.741 174.900 0.216 0.000 1.452 140 G CA -0.651 44.489 45.100 0.066 0.000 0.940 140 G HN 0.350 nan 8.290 nan 0.000 0.547 141 L N 2.873 124.181 121.223 0.141 0.000 2.556 141 L HA 0.301 4.621 4.340 -0.033 0.000 0.245 141 L C 1.840 178.804 176.870 0.156 0.000 1.174 141 L CA -0.361 54.481 54.840 0.004 0.000 1.117 141 L CB 0.124 42.114 42.059 -0.116 0.000 1.409 141 L HN 0.692 nan 8.230 nan 0.000 0.411 142 S N -1.071 114.798 115.700 0.282 0.000 2.562 142 S HA -0.051 4.399 4.470 -0.033 0.000 0.221 142 S C 1.405 176.209 174.600 0.340 0.000 0.975 142 S CA 0.034 58.436 58.200 0.337 0.000 0.918 142 S CB 0.064 63.537 63.200 0.455 0.000 0.772 142 S HN 0.499 nan 8.310 nan 0.000 0.531 143 E N 1.840 122.169 120.200 0.215 0.000 2.095 143 E HA -0.225 4.105 4.350 -0.033 0.000 0.212 143 E C 1.719 178.410 176.600 0.151 0.000 1.044 143 E CA 1.645 58.140 56.400 0.158 0.000 0.857 143 E CB -0.636 29.107 29.700 0.071 0.000 0.764 143 E HN 0.559 nan 8.360 nan 0.000 0.462 144 I N 1.284 121.910 120.570 0.093 0.000 2.185 144 I HA -0.328 3.822 4.170 -0.033 0.000 0.246 144 I C 1.361 177.498 176.117 0.033 0.000 1.088 144 I CA 1.685 63.013 61.300 0.046 0.000 1.347 144 I CB -0.206 37.803 38.000 0.015 0.000 1.041 144 I HN 0.092 nan 8.210 nan 0.000 0.415 145 N N -0.692 118.033 118.700 0.042 0.000 2.396 145 N HA -0.150 4.570 4.740 -0.033 0.000 0.180 145 N C 1.246 176.652 175.510 -0.174 0.000 1.028 145 N CA 1.143 54.149 53.050 -0.073 0.000 0.893 145 N CB -0.393 38.032 38.487 -0.103 0.000 0.967 145 N HN 0.535 nan 8.380 nan 0.000 0.440 146 W N 0.305 121.571 121.300 -0.056 0.000 3.139 146 W HA 0.292 4.948 4.660 -0.006 0.000 0.260 146 W C 1.131 177.593 176.519 -0.095 0.000 1.312 146 W CA 0.477 57.773 57.345 -0.083 0.000 1.606 146 W CB 0.206 29.602 29.460 -0.107 0.000 1.118 146 W HN 0.091 nan 8.180 nan 0.000 0.675 147 G N 1.392 110.243 108.800 0.086 0.000 2.140 147 G HA2 -0.244 3.696 3.960 -0.033 0.000 0.211 147 G HA3 -0.244 3.696 3.960 -0.033 0.000 0.211 147 G C -0.203 174.705 174.900 0.013 0.000 1.013 147 G CA -0.059 45.056 45.100 0.025 0.000 0.705 147 G HN 0.392 nan 8.290 nan 0.000 0.508 148 I N -3.036 117.546 120.570 0.020 0.000 2.769 148 I HA 0.822 4.972 4.170 -0.033 0.000 0.298 148 I C -2.457 173.667 176.117 0.011 0.000 1.128 148 I CA -3.211 58.086 61.300 -0.006 0.000 1.031 148 I CB 2.385 40.350 38.000 -0.057 0.000 1.235 148 I HN -0.095 nan 8.210 nan 0.000 0.423 149 P HA 0.289 nan 4.420 nan 0.000 0.272 149 P C -2.638 174.673 177.300 0.018 0.000 1.240 149 P CA -1.275 61.831 63.100 0.009 0.000 0.791 149 P CB -0.641 31.063 31.700 0.006 0.000 0.978 150 P HA 0.092 nan 4.420 nan 0.000 0.264 150 P C 0.437 177.759 177.300 0.037 0.000 1.183 150 P CA 0.694 63.802 63.100 0.015 0.000 0.763 150 P CB 0.044 31.731 31.700 -0.022 0.000 0.807 151 G N 1.924 110.771 108.800 0.079 0.000 2.491 151 G HA2 0.428 4.368 3.960 -0.033 0.000 0.327 151 G HA3 0.428 4.368 3.960 -0.033 0.000 0.327 151 G C 0.010 174.965 174.900 0.092 0.000 1.189 151 G CA -0.438 44.730 45.100 0.113 0.000 0.956 151 G HN 0.652 nan 8.290 nan 0.000 0.491 152 N N -2.177 116.585 118.700 0.103 0.000 1.191 152 N HA -0.237 4.483 4.740 -0.033 0.000 0.120 152 N C 0.797 176.293 175.510 -0.023 0.000 0.826 152 N CA 1.169 54.274 53.050 0.091 0.000 0.876 152 N CB -0.736 37.828 38.487 0.127 0.000 1.050 152 N HN 0.268 nan 8.380 nan 0.000 0.603 153 L N 1.269 122.422 121.223 -0.117 0.000 2.653 153 L HA 0.184 4.504 4.340 -0.033 0.000 0.231 153 L C 1.532 178.319 176.870 -0.138 0.000 1.153 153 L CA 0.277 54.943 54.840 -0.291 0.000 0.933 153 L CB -0.673 40.928 42.059 -0.762 0.000 1.175 153 L HN 0.442 nan 8.230 nan 0.000 0.473 154 V N -0.189 119.699 119.914 -0.042 0.000 2.324 154 V HA -0.292 3.808 4.120 -0.033 0.000 0.250 154 V C 2.460 178.540 176.094 -0.023 0.000 1.060 154 V CA 2.062 64.365 62.300 0.005 0.000 1.042 154 V CB -0.375 31.452 31.823 0.007 0.000 0.650 154 V HN 0.471 nan 8.190 nan 0.000 0.450 155 S N -0.783 114.889 115.700 -0.046 0.000 2.423 155 S HA -0.155 4.295 4.470 -0.033 0.000 0.231 155 S C 1.982 176.558 174.600 -0.039 0.000 1.014 155 S CA 1.328 59.503 58.200 -0.043 0.000 0.965 155 S CB -0.213 62.961 63.200 -0.043 0.000 0.785 155 S HN 0.487 nan 8.310 nan 0.000 0.495 156 K N 2.276 122.633 120.400 -0.072 0.000 2.243 156 K HA 0.285 4.585 4.320 -0.033 0.000 0.201 156 K C 1.844 178.413 176.600 -0.052 0.000 1.051 156 K CA 0.964 57.199 56.287 -0.085 0.000 0.970 156 K CB -0.600 31.799 32.500 -0.169 0.000 0.755 156 K HN 0.191 nan 8.250 nan 0.000 0.465 157 A N 0.594 123.398 122.820 -0.027 0.000 1.930 157 A HA -0.093 4.207 4.320 -0.033 0.000 0.217 157 A C 2.036 179.675 177.584 0.091 0.000 1.175 157 A CA 1.442 53.506 52.037 0.045 0.000 0.627 157 A CB -0.399 18.672 19.000 0.119 0.000 0.815 157 A HN 0.238 nan 8.150 nan 0.000 0.443 158 M N -0.492 119.162 119.600 0.090 0.000 2.098 158 M HA -0.039 4.421 4.480 -0.033 0.000 0.262 158 M C 2.586 178.918 176.300 0.054 0.000 1.072 158 M CA 1.547 56.905 55.300 0.097 0.000 1.133 158 M CB -1.556 31.084 32.600 0.065 0.000 1.344 158 M HN 0.461 nan 8.290 nan 0.000 0.414 159 A N 0.354 123.190 122.820 0.027 0.000 1.948 159 A HA -0.217 4.083 4.320 -0.033 0.000 0.220 159 A C 1.861 179.462 177.584 0.029 0.000 1.177 159 A CA 2.238 54.290 52.037 0.025 0.000 0.636 159 A CB -0.859 18.145 19.000 0.007 0.000 0.815 159 A HN 0.423 nan 8.150 nan 0.000 0.449 160 D N -1.331 119.083 120.400 0.023 0.000 2.178 160 D HA -0.062 4.558 4.640 -0.033 0.000 0.202 160 D C 2.048 178.376 176.300 0.047 0.000 0.974 160 D CA 1.965 55.983 54.000 0.029 0.000 0.841 160 D CB -0.026 40.788 40.800 0.023 0.000 0.953 160 D HN 0.661 nan 8.370 nan 0.000 0.478 161 T N -3.808 110.773 114.554 0.045 0.000 2.954 161 T HA 0.281 4.611 4.350 -0.033 0.000 0.252 161 T C 0.478 175.188 174.700 0.017 0.000 0.983 161 T CA -0.304 61.816 62.100 0.034 0.000 0.941 161 T CB 0.513 69.395 68.868 0.024 0.000 1.141 161 T HN -0.181 nan 8.240 nan 0.000 0.500 162 V N 1.631 121.561 119.914 0.027 0.000 2.680 162 V HA 0.782 4.882 4.120 -0.033 0.000 0.309 162 V C 1.071 177.186 176.094 0.035 0.000 1.052 162 V CA -1.006 61.302 62.300 0.014 0.000 0.908 162 V CB 1.453 33.285 31.823 0.015 0.000 1.001 162 V HN 0.540 nan 8.190 nan 0.000 0.431 163 G N 0.357 109.176 108.800 0.031 0.000 2.720 163 G HA2 0.021 3.961 3.960 -0.033 0.000 0.237 163 G HA3 0.021 3.961 3.960 -0.033 0.000 0.237 163 G C 0.656 175.612 174.900 0.092 0.000 1.239 163 G CA 0.705 45.840 45.100 0.058 0.000 0.847 163 G HN 1.070 nan 8.290 nan 0.000 0.593 164 H N 0.393 119.467 119.070 0.006 0.000 2.326 164 H HA -0.033 4.504 4.556 -0.032 0.000 0.301 164 H C 2.643 177.979 175.328 0.012 0.000 1.081 164 H CA 1.682 57.735 56.048 0.009 0.000 1.334 164 H CB 0.209 29.973 29.762 0.003 0.000 1.385 164 H HN 0.337 nan 8.280 nan 0.000 0.504 165 R N 0.505 121.077 120.500 0.120 0.000 2.083 165 R HA -0.123 4.197 4.340 -0.033 0.000 0.237 165 R C 2.424 178.718 176.300 -0.010 0.000 1.137 165 R CA 1.689 57.810 56.100 0.035 0.000 0.951 165 R CB -0.617 29.707 30.300 0.040 0.000 0.851 165 R HN 0.624 nan 8.270 nan 0.000 0.434 166 Q N -0.217 119.586 119.800 0.004 0.000 2.079 166 Q HA -0.037 4.284 4.340 -0.033 0.000 0.200 166 Q C 2.236 178.320 176.000 0.139 0.000 0.974 166 Q CA 1.498 57.321 55.803 0.034 0.000 0.840 166 Q CB 0.004 28.772 28.738 0.049 0.000 0.898 166 Q HN 0.223 nan 8.270 nan 0.000 0.430 167 S N 1.016 116.765 115.700 0.080 0.000 2.359 167 S HA -0.133 4.317 4.470 -0.033 0.000 0.224 167 S C 1.934 176.550 174.600 0.026 0.000 1.035 167 S CA 1.026 59.270 58.200 0.072 0.000 1.018 167 S CB -0.232 62.971 63.200 0.006 0.000 0.876 167 S HN 0.263 nan 8.310 nan 0.000 0.448 168 L N -0.327 120.857 121.223 -0.066 0.000 2.093 168 L HA -0.106 4.214 4.340 -0.033 0.000 0.208 168 L C 2.265 179.106 176.870 -0.048 0.000 1.085 168 L CA 1.362 56.146 54.840 -0.093 0.000 0.755 168 L CB -0.503 41.448 42.059 -0.180 0.000 0.904 168 L HN 0.365 nan 8.230 nan 0.000 0.435 169 Y N -0.170 120.023 120.300 -0.179 0.000 2.070 169 Y HA -0.373 4.159 4.550 -0.029 0.000 0.280 169 Y C 2.467 178.206 175.900 -0.268 0.000 1.148 169 Y CA 1.919 59.856 58.100 -0.272 0.000 1.125 169 Y CB -0.475 37.723 38.460 -0.437 0.000 0.975 169 Y HN 0.037 nan 8.280 nan 0.000 0.492 170 Y N -0.032 120.285 120.300 0.029 0.000 2.274 170 Y HA -0.222 4.307 4.550 -0.035 0.000 0.290 170 Y C 2.393 178.261 175.900 -0.054 0.000 1.145 170 Y CA 1.630 59.724 58.100 -0.010 0.000 1.203 170 Y CB -0.634 37.914 38.460 0.147 0.000 0.984 170 Y HN 0.186 nan 8.280 nan 0.000 0.533 171 I N -0.973 119.634 120.570 0.062 0.000 2.353 171 I HA -0.292 3.858 4.170 -0.033 0.000 0.248 171 I C 2.142 178.236 176.117 -0.038 0.000 1.119 171 I CA 1.337 62.639 61.300 0.004 0.000 1.417 171 I CB -0.265 37.721 38.000 -0.022 0.000 1.078 171 I HN 0.236 nan 8.210 nan 0.000 0.421 172 M N -0.242 119.301 119.600 -0.095 0.000 2.236 172 M HA -0.096 4.364 4.480 -0.033 0.000 0.266 172 M C 2.308 178.524 176.300 -0.140 0.000 1.070 172 M CA 1.867 57.101 55.300 -0.110 0.000 1.137 172 M CB -0.375 32.153 32.600 -0.121 0.000 1.378 172 M HN 0.354 nan 8.290 nan 0.000 0.426 173 T N -3.455 110.953 114.554 -0.244 0.000 3.044 173 T HA 0.228 4.558 4.350 -0.033 0.000 0.255 173 T C 1.555 176.200 174.700 -0.092 0.000 1.073 173 T CA 0.680 62.637 62.100 -0.239 0.000 1.125 173 T CB -0.150 68.416 68.868 -0.502 0.000 0.908 173 T HN 0.547 nan 8.240 nan 0.000 0.480 174 G N 2.100 110.891 108.800 -0.016 0.000 2.203 174 G HA2 -0.294 3.646 3.960 -0.033 0.000 0.263 174 G HA3 -0.294 3.646 3.960 -0.033 0.000 0.263 174 G C -0.044 174.975 174.900 0.198 0.000 1.012 174 G CA 0.417 45.585 45.100 0.113 0.000 0.749 174 G HN 0.688 nan 8.290 nan 0.000 0.512 175 K N 0.934 121.465 120.400 0.218 0.000 2.295 175 K HA 0.436 4.736 4.320 -0.033 0.000 0.270 175 K C 1.225 178.130 176.600 0.508 0.000 1.011 175 K CA 0.488 56.975 56.287 0.333 0.000 0.953 175 K CB 0.529 33.212 32.500 0.306 0.000 0.956 175 K HN 0.376 nan 8.250 nan 0.000 0.477 176 T N -0.488 114.304 114.554 0.397 0.000 2.899 176 T HA 0.590 4.920 4.350 -0.033 0.000 0.284 176 T C -0.237 174.669 174.700 0.344 0.000 1.004 176 T CA -0.775 61.489 62.100 0.274 0.000 1.043 176 T CB 0.268 69.279 68.868 0.239 0.000 1.013 176 T HN 0.455 nan 8.240 nan 0.000 0.518 177 F N -1.854 118.179 119.950 0.138 0.000 2.645 177 F HA 0.835 5.341 4.527 -0.036 0.000 0.310 177 F C 0.037 175.924 175.800 0.144 0.000 1.102 177 F CA -1.445 56.608 58.000 0.088 0.000 0.952 177 F CB 0.920 39.846 39.000 -0.123 0.000 1.326 177 F HN 0.910 nan 8.300 nan 0.000 0.456 178 G N -0.144 108.808 108.800 0.254 0.000 2.557 178 G HA2 0.449 4.389 3.960 -0.033 0.000 0.302 178 G HA3 0.449 4.389 3.960 -0.033 0.000 0.302 178 G C 0.626 175.666 174.900 0.234 0.000 1.311 178 G CA -0.578 44.626 45.100 0.172 0.000 1.030 178 G HN 1.113 nan 8.290 nan 0.000 0.509 179 G N -1.010 107.901 108.800 0.185 0.000 2.418 179 G HA2 -0.146 3.794 3.960 -0.033 0.000 0.217 179 G HA3 -0.146 3.794 3.960 -0.033 0.000 0.217 179 G C 1.601 176.529 174.900 0.047 0.000 1.158 179 G CA 0.877 46.078 45.100 0.168 0.000 0.771 179 G HN 0.447 nan 8.290 nan 0.000 0.545 180 Q N 0.267 120.090 119.800 0.038 0.000 2.096 180 Q HA -0.099 4.221 4.340 -0.033 0.000 0.204 180 Q C 2.433 178.434 176.000 0.002 0.000 0.982 180 Q CA 1.388 57.197 55.803 0.011 0.000 0.850 180 Q CB -0.305 28.442 28.738 0.015 0.000 0.901 180 Q HN 0.523 nan 8.270 nan 0.000 0.422 181 K N 0.342 120.766 120.400 0.040 0.000 2.057 181 K HA -0.112 4.188 4.320 -0.033 0.000 0.207 181 K C 2.052 178.604 176.600 -0.080 0.000 1.049 181 K CA 1.171 57.469 56.287 0.017 0.000 0.931 181 K CB -0.140 32.429 32.500 0.115 0.000 0.714 181 K HN 0.167 nan 8.250 nan 0.000 0.440 182 A N 0.846 123.627 122.820 -0.065 0.000 1.917 182 A HA -0.202 4.098 4.320 -0.033 0.000 0.219 182 A C 2.276 179.721 177.584 -0.231 0.000 1.182 182 A CA 2.161 54.031 52.037 -0.279 0.000 0.633 182 A CB -0.847 17.715 19.000 -0.731 0.000 0.819 182 A HN 0.477 nan 8.150 nan 0.000 0.448 183 A N -1.026 121.705 122.820 -0.148 0.000 1.854 183 A HA -0.050 4.250 4.320 -0.033 0.000 0.214 183 A C 2.059 179.587 177.584 -0.093 0.000 1.192 183 A CA 1.897 53.868 52.037 -0.110 0.000 0.611 183 A CB -0.866 18.091 19.000 -0.072 0.000 0.832 183 A HN 0.509 nan 8.150 nan 0.000 0.442 184 E N 0.210 120.363 120.200 -0.079 0.000 2.118 184 E HA -0.244 4.086 4.350 -0.033 0.000 0.195 184 E C 2.051 178.603 176.600 -0.080 0.000 0.992 184 E CA 1.788 58.148 56.400 -0.067 0.000 0.804 184 E CB -0.635 29.034 29.700 -0.051 0.000 0.741 184 E HN 0.797 nan 8.360 nan 0.000 0.458 185 M N -2.257 117.271 119.600 -0.120 0.000 2.562 185 M HA 0.316 4.776 4.480 -0.033 0.000 0.257 185 M C 1.897 178.140 176.300 -0.096 0.000 1.099 185 M CA 1.649 56.876 55.300 -0.123 0.000 1.099 185 M CB 0.433 32.912 32.600 -0.202 0.000 1.427 185 M HN 0.318 nan 8.290 nan 0.000 0.489 186 G N 1.368 110.109 108.800 -0.098 0.000 2.175 186 G HA2 -0.264 3.676 3.960 -0.033 0.000 0.244 186 G HA3 -0.264 3.676 3.960 -0.033 0.000 0.244 186 G C 0.407 175.254 174.900 -0.089 0.000 0.982 186 G CA 0.332 45.387 45.100 -0.076 0.000 0.641 186 G HN 0.481 nan 8.290 nan 0.000 0.527 187 L N 0.709 121.848 121.223 -0.140 0.000 2.109 187 L HA 0.473 4.793 4.340 -0.033 0.000 0.207 187 L C 1.615 178.380 176.870 -0.175 0.000 1.086 187 L CA 2.306 57.053 54.840 -0.156 0.000 0.760 187 L CB -0.003 41.909 42.059 -0.244 0.000 0.910 187 L HN 0.929 nan 8.230 nan 0.000 0.437 188 V N -4.314 115.486 119.914 -0.189 0.000 3.181 188 V HA 0.480 4.580 4.120 -0.033 0.000 0.314 188 V C 0.669 176.698 176.094 -0.108 0.000 1.173 188 V CA -0.456 61.752 62.300 -0.154 0.000 1.052 188 V CB 1.314 33.030 31.823 -0.178 0.000 1.123 188 V HN 0.126 nan 8.190 nan 0.000 0.454 189 N N -0.100 118.546 118.700 -0.089 0.000 2.290 189 N HA 0.175 4.895 4.740 -0.033 0.000 0.179 189 N C 0.133 175.604 175.510 -0.065 0.000 1.016 189 N CA 1.091 54.098 53.050 -0.071 0.000 0.871 189 N CB 0.216 38.666 38.487 -0.062 0.000 0.987 189 N HN 0.848 nan 8.380 nan 0.000 0.431 190 E N -0.750 119.410 120.200 -0.067 0.000 2.381 190 E HA 0.248 4.578 4.350 -0.033 0.000 0.286 190 E C -1.794 174.775 176.600 -0.052 0.000 0.960 190 E CA -0.281 56.088 56.400 -0.053 0.000 0.793 190 E CB 1.670 31.344 29.700 -0.043 0.000 1.225 190 E HN -0.093 nan 8.360 nan 0.000 0.420 191 S N 2.280 117.955 115.700 -0.042 0.000 2.454 191 S HA 0.699 5.149 4.470 -0.033 0.000 0.306 191 S C -0.869 173.716 174.600 -0.024 0.000 1.100 191 S CA -0.519 57.663 58.200 -0.030 0.000 1.087 191 S CB 0.987 64.175 63.200 -0.020 0.000 1.019 191 S HN 0.407 nan 8.310 nan 0.000 0.480 192 V N 2.706 122.605 119.914 -0.024 0.000 2.962 192 V HA 0.788 4.888 4.120 -0.033 0.000 0.313 192 V C -3.046 173.035 176.094 -0.023 0.000 1.099 192 V CA -2.886 59.402 62.300 -0.020 0.000 0.971 192 V CB 1.234 33.047 31.823 -0.017 0.000 1.028 192 V HN 0.612 nan 8.190 nan 0.000 0.430 193 P HA 0.140 nan 4.420 nan 0.000 0.268 193 P C 0.734 178.017 177.300 -0.028 0.000 1.208 193 P CA -0.136 62.949 63.100 -0.024 0.000 0.777 193 P CB 0.568 32.257 31.700 -0.019 0.000 0.875 194 L N 3.601 124.801 121.223 -0.038 0.000 2.081 194 L HA -0.229 4.091 4.340 -0.033 0.000 0.212 194 L C 2.086 178.940 176.870 -0.026 0.000 1.080 194 L CA 2.318 57.134 54.840 -0.040 0.000 0.754 194 L CB -1.501 40.526 42.059 -0.054 0.000 0.893 194 L HN 0.435 nan 8.230 nan 0.000 0.433 195 A N -1.454 121.352 122.820 -0.022 0.000 2.019 195 A HA -0.216 4.084 4.320 -0.033 0.000 0.219 195 A C 2.109 179.686 177.584 -0.012 0.000 1.164 195 A CA 1.772 53.799 52.037 -0.017 0.000 0.644 195 A CB -0.397 18.594 19.000 -0.015 0.000 0.805 195 A HN 0.705 nan 8.150 nan 0.000 0.449 196 Q N -1.404 118.390 119.800 -0.010 0.000 2.384 196 Q HA 0.168 4.488 4.340 -0.033 0.000 0.207 196 Q C 1.689 177.690 176.000 0.002 0.000 0.904 196 Q CA 0.007 55.808 55.803 -0.004 0.000 0.933 196 Q CB -0.025 28.710 28.738 -0.005 0.000 1.077 196 Q HN 0.514 nan 8.270 nan 0.000 0.522 197 L N 1.694 122.916 121.223 -0.001 0.000 1.978 197 L HA -0.281 4.039 4.340 -0.033 0.000 0.218 197 L C 2.396 179.288 176.870 0.036 0.000 1.075 197 L CA 2.044 56.889 54.840 0.008 0.000 0.767 197 L CB -0.417 41.640 42.059 -0.003 0.000 0.890 197 L HN 0.112 nan 8.230 nan 0.000 0.434 198 R N -0.556 119.969 120.500 0.042 0.000 2.091 198 R HA -0.229 4.091 4.340 -0.033 0.000 0.238 198 R C 2.252 178.605 176.300 0.090 0.000 1.136 198 R CA 1.953 58.101 56.100 0.080 0.000 0.959 198 R CB -0.308 30.003 30.300 0.018 0.000 0.856 198 R HN 0.803 nan 8.270 nan 0.000 0.437 199 E N -0.571 119.658 120.200 0.049 0.000 2.112 199 E HA -0.093 4.237 4.350 -0.033 0.000 0.190 199 E C 1.867 178.492 176.600 0.042 0.000 0.979 199 E CA 1.044 57.471 56.400 0.046 0.000 0.814 199 E CB -0.195 29.520 29.700 0.026 0.000 0.762 199 E HN 0.131 nan 8.360 nan 0.000 0.460 200 V N 1.859 121.791 119.914 0.031 0.000 2.295 200 V HA -0.253 3.847 4.120 -0.033 0.000 0.246 200 V C 2.392 178.503 176.094 0.028 0.000 1.049 200 V CA 2.327 64.640 62.300 0.021 0.000 1.024 200 V CB -0.732 31.096 31.823 0.008 0.000 0.648 200 V HN 0.432 nan 8.190 nan 0.000 0.447 201 T N 0.260 114.842 114.554 0.047 0.000 2.652 201 T HA -0.167 4.163 4.350 -0.033 0.000 0.267 201 T C 1.842 176.576 174.700 0.057 0.000 1.039 201 T CA 1.884 64.016 62.100 0.053 0.000 1.153 201 T CB -0.323 68.602 68.868 0.096 0.000 0.863 201 T HN 0.315 nan 8.240 nan 0.000 0.428 202 I N 0.887 121.523 120.570 0.109 0.000 2.185 202 I HA -0.237 3.913 4.170 -0.033 0.000 0.246 202 I C 2.808 178.955 176.117 0.051 0.000 1.088 202 I CA 1.557 62.921 61.300 0.107 0.000 1.347 202 I CB -0.397 37.697 38.000 0.158 0.000 1.041 202 I HN 0.370 nan 8.210 nan 0.000 0.415 203 E N 0.544 120.767 120.200 0.038 0.000 2.110 203 E HA -0.258 4.072 4.350 -0.033 0.000 0.193 203 E C 2.155 178.760 176.600 0.008 0.000 0.988 203 E CA 1.140 57.552 56.400 0.021 0.000 0.804 203 E CB 0.018 29.727 29.700 0.015 0.000 0.745 203 E HN 0.283 nan 8.360 nan 0.000 0.458 204 L N 0.680 121.905 121.223 0.003 0.000 2.056 204 L HA -0.051 4.269 4.340 -0.033 0.000 0.207 204 L C 2.190 179.052 176.870 -0.014 0.000 1.078 204 L CA 2.071 56.906 54.840 -0.009 0.000 0.749 204 L CB -0.720 41.331 42.059 -0.014 0.000 0.901 204 L HN 0.049 nan 8.230 nan 0.000 0.433 205 A N -0.269 122.539 122.820 -0.019 0.000 1.933 205 A HA -0.201 4.099 4.320 -0.033 0.000 0.218 205 A C 2.365 179.938 177.584 -0.018 0.000 1.175 205 A CA 1.672 53.689 52.037 -0.033 0.000 0.628 205 A CB -0.522 18.434 19.000 -0.074 0.000 0.814 205 A HN 0.528 nan 8.150 nan 0.000 0.444 206 R N -0.766 119.733 120.500 -0.003 0.000 2.090 206 R HA -0.117 4.203 4.340 -0.033 0.000 0.228 206 R C 2.093 178.392 176.300 -0.002 0.000 1.110 206 R CA 1.340 57.441 56.100 0.003 0.000 0.973 206 R CB -0.607 29.701 30.300 0.013 0.000 0.869 206 R HN 0.705 nan 8.270 nan 0.000 0.440 207 N N 1.224 119.921 118.700 -0.005 0.000 2.061 207 N HA -0.162 4.558 4.740 -0.033 0.000 0.193 207 N C 1.807 177.310 175.510 -0.012 0.000 1.030 207 N CA 1.239 54.283 53.050 -0.009 0.000 0.856 207 N CB -0.103 38.377 38.487 -0.012 0.000 1.023 207 N HN 0.104 nan 8.380 nan 0.000 0.424 208 L N -0.010 121.205 121.223 -0.014 0.000 2.093 208 L HA -0.120 4.200 4.340 -0.033 0.000 0.208 208 L C 2.130 178.992 176.870 -0.012 0.000 1.085 208 L CA 0.696 55.526 54.840 -0.015 0.000 0.755 208 L CB -0.444 41.605 42.059 -0.016 0.000 0.904 208 L HN 0.277 nan 8.230 nan 0.000 0.435 209 L N -0.347 120.870 121.223 -0.010 0.000 2.275 209 L HA -0.179 4.141 4.340 -0.033 0.000 0.215 209 L C 2.293 179.160 176.870 -0.005 0.000 1.119 209 L CA 0.952 55.789 54.840 -0.006 0.000 0.790 209 L CB -0.375 41.683 42.059 -0.002 0.000 0.919 209 L HN 0.278 nan 8.230 nan 0.000 0.443 210 E N -0.200 119.997 120.200 -0.006 0.000 2.338 210 E HA -0.092 4.238 4.350 -0.033 0.000 0.197 210 E C 0.257 176.852 176.600 -0.009 0.000 1.007 210 E CA 0.544 56.941 56.400 -0.006 0.000 0.849 210 E CB 0.232 29.929 29.700 -0.006 0.000 0.774 210 E HN 0.292 nan 8.360 nan 0.000 0.506 211 K N 1.346 121.739 120.400 -0.013 0.000 2.098 211 K HA 0.114 4.414 4.320 -0.033 0.000 0.257 211 K C 0.075 176.665 176.600 -0.018 0.000 0.999 211 K CA -0.736 55.541 56.287 -0.016 0.000 0.924 211 K CB 0.346 32.834 32.500 -0.021 0.000 1.028 211 K HN -0.110 nan 8.250 nan 0.000 0.466 212 N N 2.786 121.474 118.700 -0.019 0.000 2.414 212 N HA -0.023 4.697 4.740 -0.033 0.000 0.268 212 N C -1.813 173.678 175.510 -0.031 0.000 1.286 212 N CA -1.145 51.892 53.050 -0.022 0.000 0.896 212 N CB 0.611 39.086 38.487 -0.021 0.000 1.093 212 N HN 0.176 nan 8.380 nan 0.000 0.480 213 P HA -0.140 nan 4.420 nan 0.000 0.216 213 P C 1.395 178.655 177.300 -0.066 0.000 1.150 213 P CA 0.734 63.808 63.100 -0.044 0.000 0.837 213 P CB 0.383 32.060 31.700 -0.038 0.000 0.786 214 V N -0.746 119.133 119.914 -0.058 0.000 2.379 214 V HA -0.162 3.938 4.120 -0.033 0.000 0.245 214 V C 2.440 178.490 176.094 -0.074 0.000 1.044 214 V CA 1.548 63.808 62.300 -0.067 0.000 1.036 214 V CB -1.019 30.777 31.823 -0.045 0.000 0.664 214 V HN -0.038 nan 8.190 nan 0.000 0.453 215 V N -0.315 119.565 119.914 -0.057 0.000 2.358 215 V HA -0.210 3.890 4.120 -0.033 0.000 0.246 215 V C 2.365 178.421 176.094 -0.064 0.000 1.047 215 V CA 1.832 64.101 62.300 -0.052 0.000 1.035 215 V CB -0.558 31.243 31.823 -0.036 0.000 0.658 215 V HN 0.487 nan 8.190 nan 0.000 0.452 216 L N 0.531 121.715 121.223 -0.064 0.000 2.083 216 L HA -0.162 4.158 4.340 -0.033 0.000 0.209 216 L C 2.588 179.393 176.870 -0.109 0.000 1.083 216 L CA 2.138 56.939 54.840 -0.065 0.000 0.752 216 L CB -0.753 41.277 42.059 -0.049 0.000 0.899 216 L HN 0.270 nan 8.230 nan 0.000 0.433 217 R N -0.601 119.792 120.500 -0.178 0.000 2.073 217 R HA -0.150 4.170 4.340 -0.033 0.000 0.234 217 R C 2.156 178.224 176.300 -0.386 0.000 1.134 217 R CA 1.453 57.317 56.100 -0.393 0.000 0.952 217 R CB -0.439 29.639 30.300 -0.371 0.000 0.850 217 R HN 0.440 nan 8.270 nan 0.000 0.433 218 A N 0.931 123.643 122.820 -0.180 0.000 1.883 218 A HA -0.120 4.180 4.320 -0.033 0.000 0.217 218 A C 2.414 179.986 177.584 -0.019 0.000 1.186 218 A CA 1.808 53.798 52.037 -0.079 0.000 0.624 218 A CB -0.890 18.070 19.000 -0.067 0.000 0.822 218 A HN 0.583 nan 8.150 nan 0.000 0.444 219 A N 0.917 123.721 122.820 -0.025 0.000 1.858 219 A HA -0.200 4.100 4.320 -0.033 0.000 0.216 219 A C 2.154 179.790 177.584 0.086 0.000 1.190 219 A CA 2.139 54.185 52.037 0.016 0.000 0.617 219 A CB -0.543 18.450 19.000 -0.012 0.000 0.827 219 A HN 0.714 nan 8.150 nan 0.000 0.443 220 K N -1.088 119.355 120.400 0.071 0.000 2.103 220 K HA -0.144 4.156 4.320 -0.033 0.000 0.204 220 K C 1.814 178.609 176.600 0.326 0.000 1.052 220 K CA 1.556 57.947 56.287 0.173 0.000 0.945 220 K CB -0.647 31.935 32.500 0.138 0.000 0.722 220 K HN 0.720 nan 8.250 nan 0.000 0.443 221 H N 0.373 119.520 119.070 0.128 0.000 2.363 221 H HA -0.004 4.532 4.556 -0.033 0.000 0.301 221 H C 2.420 177.855 175.328 0.179 0.000 1.074 221 H CA 0.601 56.733 56.048 0.140 0.000 1.354 221 H CB 0.081 29.910 29.762 0.112 0.000 1.397 221 H HN 0.503 nan 8.280 nan 0.000 0.516 222 G N 0.652 109.629 108.800 0.295 0.000 2.418 222 G HA2 -0.297 3.643 3.960 -0.033 0.000 0.217 222 G HA3 -0.297 3.643 3.960 -0.033 0.000 0.217 222 G C 1.556 176.604 174.900 0.246 0.000 1.158 222 G CA 0.632 45.895 45.100 0.272 0.000 0.771 222 G HN 0.374 nan 8.290 nan 0.000 0.545 223 F N 1.620 121.628 119.950 0.096 0.000 2.075 223 F HA -0.013 4.494 4.527 -0.034 0.000 0.297 223 F C 2.734 178.561 175.800 0.045 0.000 1.113 223 F CA 2.001 60.029 58.000 0.046 0.000 1.218 223 F CB -0.092 38.922 39.000 0.023 0.000 0.984 223 F HN 0.014 nan 8.300 nan 0.000 0.472 224 K N -0.204 120.211 120.400 0.025 0.000 2.103 224 K HA -0.253 4.047 4.320 -0.033 0.000 0.207 224 K C 2.206 178.693 176.600 -0.188 0.000 1.048 224 K CA 1.744 57.976 56.287 -0.092 0.000 0.930 224 K CB -0.301 32.256 32.500 0.096 0.000 0.716 224 K HN 0.167 nan 8.250 nan 0.000 0.444 225 R N 1.395 121.830 120.500 -0.108 0.000 2.093 225 R HA -0.085 4.235 4.340 -0.033 0.000 0.224 225 R C 2.382 178.511 176.300 -0.286 0.000 1.101 225 R CA 1.536 57.517 56.100 -0.198 0.000 0.979 225 R CB -0.767 29.411 30.300 -0.203 0.000 0.877 225 R HN 0.466 nan 8.270 nan 0.000 0.441 226 C N 0.267 119.439 119.300 -0.213 0.000 2.422 226 C HA 0.108 4.548 4.460 -0.033 0.000 0.286 226 C C 2.065 176.878 174.990 -0.296 0.000 1.412 226 C CA 0.186 59.072 59.018 -0.220 0.000 1.786 226 C CB -0.951 26.697 27.740 -0.153 0.000 1.835 226 C HN 0.411 nan 8.230 nan 0.000 0.533 227 R N 1.174 121.450 120.500 -0.374 0.000 2.189 227 R HA -0.045 4.275 4.340 -0.033 0.000 0.223 227 R C 2.006 178.194 176.300 -0.188 0.000 1.092 227 R CA 1.619 57.533 56.100 -0.311 0.000 0.989 227 R CB -0.245 29.843 30.300 -0.353 0.000 0.876 227 R HN 0.742 nan 8.270 nan 0.000 0.457 228 E N 0.040 120.125 120.200 -0.191 0.000 2.447 228 E HA 0.105 4.435 4.350 -0.033 0.000 0.195 228 E C 0.199 176.725 176.600 -0.124 0.000 1.028 228 E CA 0.205 56.519 56.400 -0.144 0.000 0.876 228 E CB 0.391 29.997 29.700 -0.157 0.000 0.885 228 E HN 0.185 nan 8.360 nan 0.000 0.500 229 L N 1.437 122.575 121.223 -0.143 0.000 2.330 229 L HA 0.310 4.630 4.340 -0.033 0.000 0.271 229 L C 0.749 177.597 176.870 -0.036 0.000 1.013 229 L CA -0.999 53.780 54.840 -0.102 0.000 0.816 229 L CB 1.512 43.484 42.059 -0.144 0.000 1.287 229 L HN -0.004 nan 8.230 nan 0.000 0.435 230 T N -3.315 111.256 114.554 0.028 0.000 2.748 230 T HA 0.014 4.344 4.350 -0.033 0.000 0.304 230 T C 0.835 175.634 174.700 0.166 0.000 1.041 230 T CA -0.082 62.098 62.100 0.133 0.000 1.033 230 T CB 0.593 69.536 68.868 0.125 0.000 0.995 230 T HN 0.506 nan 8.240 nan 0.000 0.536 231 W N 0.819 122.119 121.300 -0.001 0.000 2.358 231 W HA 0.064 4.703 4.660 -0.034 0.000 0.303 231 W C 2.448 178.982 176.519 0.024 0.000 1.208 231 W CA 1.159 58.511 57.345 0.010 0.000 1.274 231 W CB -0.768 28.697 29.460 0.010 0.000 1.138 231 W HN 0.820 nan 8.180 nan 0.000 0.515 232 E N -0.111 120.240 120.200 0.253 0.000 2.072 232 E HA -0.215 4.115 4.350 -0.033 0.000 0.191 232 E C 2.001 178.675 176.600 0.123 0.000 0.985 232 E CA 1.628 58.125 56.400 0.162 0.000 0.801 232 E CB -0.647 29.124 29.700 0.120 0.000 0.750 232 E HN 0.384 nan 8.360 nan 0.000 0.452 233 Q N 0.278 120.138 119.800 0.100 0.000 2.084 233 Q HA -0.108 4.212 4.340 -0.033 0.000 0.202 233 Q C 1.841 177.902 176.000 0.101 0.000 0.978 233 Q CA 1.069 56.919 55.803 0.078 0.000 0.844 233 Q CB -0.163 28.594 28.738 0.032 0.000 0.898 233 Q HN 0.237 nan 8.270 nan 0.000 0.426 234 N N 0.848 119.591 118.700 0.072 0.000 2.205 234 N HA -0.191 4.529 4.740 -0.033 0.000 0.186 234 N C 1.554 177.102 175.510 0.064 0.000 1.015 234 N CA 0.975 54.067 53.050 0.070 0.000 0.862 234 N CB -0.092 38.349 38.487 -0.076 0.000 0.986 234 N HN 0.377 nan 8.380 nan 0.000 0.429 235 E N 0.667 120.917 120.200 0.083 0.000 2.085 235 E HA -0.210 4.121 4.350 -0.033 0.000 0.194 235 E C 1.323 178.039 176.600 0.193 0.000 0.994 235 E CA 1.192 57.663 56.400 0.118 0.000 0.801 235 E CB 0.012 29.816 29.700 0.173 0.000 0.743 235 E HN 0.172 nan 8.360 nan 0.000 0.453 236 D N -0.456 120.047 120.400 0.172 0.000 2.078 236 D HA -0.214 4.406 4.640 -0.033 0.000 0.193 236 D C 1.933 178.331 176.300 0.164 0.000 0.990 236 D CA 1.413 55.514 54.000 0.168 0.000 0.827 236 D CB -0.554 40.331 40.800 0.141 0.000 0.975 236 D HN 0.330 nan 8.370 nan 0.000 0.451 237 Y N 0.647 120.971 120.300 0.040 0.000 2.163 237 Y HA -0.076 4.454 4.550 -0.033 0.000 0.288 237 Y C 2.280 178.185 175.900 0.008 0.000 1.136 237 Y CA 1.441 59.552 58.100 0.019 0.000 1.147 237 Y CB -0.260 38.194 38.460 -0.009 0.000 0.987 237 Y HN -0.018 nan 8.280 nan 0.000 0.509 238 L N -1.067 120.052 121.223 -0.174 0.000 2.156 238 L HA -0.197 4.123 4.340 -0.033 0.000 0.208 238 L C 2.000 178.706 176.870 -0.273 0.000 1.095 238 L CA 1.141 55.785 54.840 -0.327 0.000 0.770 238 L CB -0.562 41.358 42.059 -0.232 0.000 0.914 238 L HN 0.311 nan 8.230 nan 0.000 0.439 239 Y N -0.573 119.660 120.300 -0.112 0.000 2.314 239 Y HA -0.190 4.341 4.550 -0.033 0.000 0.293 239 Y C 2.636 178.473 175.900 -0.105 0.000 1.129 239 Y CA 0.576 58.625 58.100 -0.084 0.000 1.201 239 Y CB -0.162 38.276 38.460 -0.038 0.000 0.999 239 Y HN 0.161 nan 8.280 nan 0.000 0.541 240 A N 0.407 123.245 122.820 0.030 0.000 1.908 240 A HA -0.206 4.094 4.320 -0.033 0.000 0.218 240 A C 2.125 179.645 177.584 -0.105 0.000 1.181 240 A CA 1.629 53.645 52.037 -0.035 0.000 0.627 240 A CB -0.339 18.644 19.000 -0.029 0.000 0.818 240 A HN 0.176 nan 8.150 nan 0.000 0.445 241 K N -0.312 119.939 120.400 -0.249 0.000 2.148 241 K HA -0.013 4.287 4.320 -0.033 0.000 0.204 241 K C 1.871 178.404 176.600 -0.112 0.000 1.050 241 K CA 0.724 56.875 56.287 -0.227 0.000 0.942 241 K CB -0.634 31.633 32.500 -0.389 0.000 0.724 241 K HN 0.516 nan 8.250 nan 0.000 0.446 242 L N 1.516 122.694 121.223 -0.075 0.000 2.095 242 L HA -0.107 4.213 4.340 -0.033 0.000 0.204 242 L C 1.084 177.959 176.870 0.008 0.000 1.080 242 L CA 1.974 56.803 54.840 -0.017 0.000 0.759 242 L CB -0.630 41.448 42.059 0.032 0.000 0.914 242 L HN 0.028 nan 8.230 nan 0.000 0.439 243 D N -0.226 120.188 120.400 0.023 0.000 2.144 243 D HA -0.228 4.392 4.640 -0.033 0.000 0.200 243 D C 2.099 178.396 176.300 -0.004 0.000 0.978 243 D CA 1.158 55.165 54.000 0.013 0.000 0.833 243 D CB -0.063 40.745 40.800 0.014 0.000 0.961 243 D HN 0.499 nan 8.370 nan 0.000 0.470 244 Q N 0.495 120.286 119.800 -0.015 0.000 2.170 244 Q HA -0.153 4.167 4.340 -0.033 0.000 0.203 244 Q C 2.014 178.004 176.000 -0.017 0.000 0.976 244 Q CA 1.481 57.275 55.803 -0.015 0.000 0.858 244 Q CB -0.017 28.708 28.738 -0.021 0.000 0.907 244 Q HN 0.094 nan 8.270 nan 0.000 0.433 245 S N -0.367 115.319 115.700 -0.024 0.000 2.371 245 S HA -0.086 4.364 4.470 -0.033 0.000 0.224 245 S C 1.921 176.510 174.600 -0.018 0.000 1.029 245 S CA 0.876 59.060 58.200 -0.026 0.000 0.978 245 S CB -0.102 63.078 63.200 -0.034 0.000 0.833 245 S HN 0.406 nan 8.310 nan 0.000 0.466 246 R N 0.118 120.612 120.500 -0.011 0.000 2.096 246 R HA -0.013 4.307 4.340 -0.033 0.000 0.235 246 R C 2.246 178.541 176.300 -0.007 0.000 1.127 246 R CA 1.481 57.578 56.100 -0.006 0.000 0.968 246 R CB -0.491 29.809 30.300 -0.001 0.000 0.861 246 R HN 0.435 nan 8.270 nan 0.000 0.440 247 L N 0.336 121.554 121.223 -0.007 0.000 2.017 247 L HA -0.110 4.210 4.340 -0.033 0.000 0.208 247 L C 1.592 178.458 176.870 -0.007 0.000 1.073 247 L CA 1.803 56.639 54.840 -0.006 0.000 0.745 247 L CB -0.123 41.934 42.059 -0.004 0.000 0.894 247 L HN 0.187 nan 8.230 nan 0.000 0.432 248 L N -0.756 120.461 121.223 -0.010 0.000 2.477 248 L HA 0.342 4.662 4.340 -0.033 0.000 0.220 248 L C 0.708 177.569 176.870 -0.015 0.000 1.106 248 L CA 0.381 55.214 54.840 -0.012 0.000 0.851 248 L CB -0.919 41.132 42.059 -0.014 0.000 0.994 248 L HN 0.429 nan 8.230 nan 0.000 0.462 249 D N 0.000 120.391 120.400 -0.015 0.000 6.856 249 D HA 0.000 4.620 4.640 -0.033 0.000 0.175 249 D CA 0.000 nan 54.000 nan 0.000 0.868 249 D CB 0.000 nan 40.800 nan 0.000 0.688 249 D HN 0.000 nan 8.370 nan 0.000 0.683