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 1eun_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKNWKTSAES ILTTGPVVPV IVVKKLEHAV PMAKALVAGG VRVLEVTLRT DATA SEQUENCE ECAVDAIRAI AKEVPEAIVG AGTVLNPQQL AEVTEAGAQF AISPGLTEPL DATA SEQUENCE LKAATEGTIP LIPGISTVSE LMLGMDYGLK EFKFFPAEAN GGVKALQAIA DATA SEQUENCE GPFSQVRFCP TGGISPANYR DYLALKSVLC IGGSWLVPAD ALEAGDYDRI DATA SEQUENCE TKLAREAVEG AKL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.050 176.300 -0.416 0.000 1.140 1 M CA 0.000 55.030 55.300 -0.450 0.000 0.988 1 M CB 0.000 32.005 32.600 -0.992 0.000 1.302 2 K N 0.466 120.731 120.400 -0.225 0.000 2.946 2 K HA -0.374 3.945 4.320 -0.001 0.000 0.223 2 K C 0.615 177.157 176.600 -0.097 0.000 0.755 2 K CA 2.869 59.070 56.287 -0.143 0.000 1.073 2 K CB -0.475 31.940 32.500 -0.141 0.000 1.272 2 K HN 0.757 nan 8.250 nan 0.000 0.624 3 N N -0.802 117.811 118.700 -0.146 0.000 2.515 3 N HA -0.056 4.683 4.740 -0.001 0.000 0.185 3 N C -0.388 175.265 175.510 0.239 0.000 1.109 3 N CA 0.828 53.889 53.050 0.019 0.000 0.903 3 N CB 0.075 38.592 38.487 0.049 0.000 0.969 3 N HN 0.265 nan 8.380 nan 0.000 0.450 4 W N 1.433 122.733 121.300 0.000 0.000 2.316 4 W HA 0.370 5.029 4.660 -0.002 0.000 0.308 4 W C 1.183 177.701 176.519 -0.001 0.000 1.106 4 W CA -1.267 56.078 57.345 -0.000 0.000 1.262 4 W CB 0.341 29.798 29.460 -0.005 0.000 1.233 4 W HN -0.126 nan 8.180 nan 0.000 0.447 5 K N 0.948 121.474 120.400 0.210 0.000 2.296 5 K HA 0.014 4.333 4.320 -0.001 0.000 0.200 5 K C 0.462 177.124 176.600 0.105 0.000 1.048 5 K CA 0.832 57.191 56.287 0.119 0.000 0.966 5 K CB 0.220 32.767 32.500 0.079 0.000 0.754 5 K HN 0.165 nan 8.250 nan 0.000 0.466 6 T N 1.591 116.215 114.554 0.117 0.000 2.772 6 T HA 0.141 4.490 4.350 -0.001 0.000 0.288 6 T C -0.312 174.458 174.700 0.117 0.000 0.994 6 T CA -0.691 61.455 62.100 0.078 0.000 0.951 6 T CB 1.528 70.419 68.868 0.038 0.000 0.933 6 T HN 0.132 nan 8.240 nan 0.000 0.447 7 S N 2.351 118.112 115.700 0.102 0.000 2.580 7 S HA 0.467 4.936 4.470 -0.001 0.000 0.274 7 S C 1.680 176.322 174.600 0.071 0.000 1.329 7 S CA -0.377 57.904 58.200 0.134 0.000 1.036 7 S CB 1.058 64.306 63.200 0.081 0.000 0.919 7 S HN 0.760 nan 8.310 nan 0.000 0.515 8 A N 1.726 124.613 122.820 0.112 0.000 1.972 8 A HA -0.108 4.212 4.320 -0.001 0.000 0.219 8 A C 2.139 179.695 177.584 -0.046 0.000 1.169 8 A CA 1.472 53.506 52.037 -0.006 0.000 0.635 8 A CB -0.915 18.103 19.000 0.029 0.000 0.810 8 A HN 0.978 nan 8.150 nan 0.000 0.446 9 E N 0.833 121.027 120.200 -0.011 0.000 2.085 9 E HA -0.192 4.158 4.350 -0.001 0.000 0.194 9 E C 2.259 178.836 176.600 -0.038 0.000 0.994 9 E CA 1.795 58.180 56.400 -0.025 0.000 0.801 9 E CB -0.188 29.508 29.700 -0.006 0.000 0.743 9 E HN 0.707 nan 8.360 nan 0.000 0.453 10 S N 0.362 116.042 115.700 -0.032 0.000 2.402 10 S HA -0.098 4.371 4.470 -0.001 0.000 0.229 10 S C 2.087 176.635 174.600 -0.087 0.000 1.021 10 S CA 0.737 58.912 58.200 -0.042 0.000 0.974 10 S CB -0.255 62.933 63.200 -0.021 0.000 0.800 10 S HN 0.182 nan 8.310 nan 0.000 0.484 11 I N 2.108 122.594 120.570 -0.140 0.000 2.252 11 I HA -0.012 4.157 4.170 -0.001 0.000 0.245 11 I C 2.334 178.303 176.117 -0.247 0.000 1.102 11 I CA 1.044 62.182 61.300 -0.269 0.000 1.385 11 I CB -1.310 36.417 38.000 -0.455 0.000 1.064 11 I HN 0.354 nan 8.210 nan 0.000 0.414 12 L N 0.312 121.431 121.223 -0.173 0.000 2.395 12 L HA -0.086 4.253 4.340 -0.001 0.000 0.218 12 L C 1.975 178.808 176.870 -0.063 0.000 1.130 12 L CA 1.305 56.076 54.840 -0.115 0.000 0.826 12 L CB -0.720 41.296 42.059 -0.072 0.000 0.941 12 L HN 0.346 nan 8.230 nan 0.000 0.451 13 T N -6.732 107.788 114.554 -0.055 0.000 3.105 13 T HA 0.044 4.393 4.350 -0.001 0.000 0.253 13 T C 1.507 176.190 174.700 -0.030 0.000 1.047 13 T CA 0.081 62.165 62.100 -0.027 0.000 0.944 13 T CB 0.130 68.989 68.868 -0.015 0.000 1.016 13 T HN -0.012 nan 8.240 nan 0.000 0.544 14 T N 1.454 115.976 114.554 -0.052 0.000 2.821 14 T HA 0.310 4.659 4.350 -0.001 0.000 0.267 14 T C 1.027 175.712 174.700 -0.025 0.000 1.046 14 T CA 1.229 63.303 62.100 -0.043 0.000 1.139 14 T CB -0.317 68.512 68.868 -0.066 0.000 0.871 14 T HN 0.747 nan 8.240 nan 0.000 0.454 15 G N 0.182 108.967 108.800 -0.025 0.000 2.660 15 G HA2 0.486 4.445 3.960 -0.001 0.000 0.290 15 G HA3 0.486 4.445 3.960 -0.001 0.000 0.290 15 G C -2.379 172.529 174.900 0.013 0.000 1.432 15 G CA -0.870 44.229 45.100 -0.002 0.000 0.807 15 G HN -0.216 nan 8.290 nan 0.000 0.485 16 P HA 0.093 nan 4.420 nan 0.000 0.225 16 P C 0.159 177.518 177.300 0.100 0.000 1.156 16 P CA 0.563 63.708 63.100 0.075 0.000 0.787 16 P CB 0.653 32.410 31.700 0.094 0.000 0.802 17 V N 0.640 120.593 119.914 0.065 0.000 2.638 17 V HA 0.254 4.373 4.120 -0.001 0.000 0.306 17 V C -0.240 175.819 176.094 -0.058 0.000 1.052 17 V CA -0.851 61.458 62.300 0.015 0.000 0.885 17 V CB 2.800 34.618 31.823 -0.007 0.000 0.999 17 V HN -0.314 nan 8.190 nan 0.000 0.424 18 V N 7.084 126.950 119.914 -0.080 0.000 2.357 18 V HA 0.406 4.525 4.120 -0.001 0.000 0.284 18 V C -2.153 173.869 176.094 -0.120 0.000 1.018 18 V CA -1.784 60.465 62.300 -0.084 0.000 0.841 18 V CB 2.070 33.850 31.823 -0.071 0.000 0.991 18 V HN 0.737 nan 8.190 nan 0.000 0.437 19 P HA 0.145 nan 4.420 nan 0.000 0.276 19 P C -0.478 176.762 177.300 -0.100 0.000 1.235 19 P CA -0.007 62.989 63.100 -0.174 0.000 0.772 19 P CB 1.400 33.001 31.700 -0.165 0.000 0.871 20 V N 6.216 126.063 119.914 -0.112 0.000 2.339 20 V HA 0.167 4.286 4.120 -0.001 0.000 0.261 20 V C 0.865 176.921 176.094 -0.062 0.000 1.058 20 V CA -0.252 62.008 62.300 -0.067 0.000 0.897 20 V CB -0.357 31.432 31.823 -0.056 0.000 1.052 20 V HN 0.406 nan 8.190 nan 0.000 0.480 21 I N 4.851 125.392 120.570 -0.049 0.000 2.396 21 I HA 0.359 4.529 4.170 -0.001 0.000 0.292 21 I C -0.201 175.897 176.117 -0.031 0.000 0.999 21 I CA -0.425 60.852 61.300 -0.039 0.000 1.310 21 I CB 1.697 39.679 38.000 -0.029 0.000 1.404 21 I HN 0.221 nan 8.210 nan 0.000 0.496 22 V N 7.352 127.254 119.914 -0.020 0.000 2.349 22 V HA 0.263 4.382 4.120 -0.001 0.000 0.284 22 V C -0.195 175.900 176.094 0.001 0.000 1.014 22 V CA -0.574 61.718 62.300 -0.013 0.000 0.826 22 V CB 1.681 33.498 31.823 -0.010 0.000 1.009 22 V HN 0.422 nan 8.190 nan 0.000 0.431 23 V N 5.319 125.237 119.914 0.006 0.000 2.370 23 V HA 0.428 4.547 4.120 -0.001 0.000 0.283 23 V C 0.771 176.883 176.094 0.030 0.000 1.023 23 V CA -0.579 61.739 62.300 0.031 0.000 0.857 23 V CB 1.264 33.106 31.823 0.033 0.000 0.985 23 V HN 0.781 nan 8.190 nan 0.000 0.443 24 K N 2.223 122.654 120.400 0.051 0.000 2.202 24 K HA 0.218 4.537 4.320 -0.001 0.000 0.201 24 K C 0.229 176.854 176.600 0.042 0.000 1.051 24 K CA 0.524 56.836 56.287 0.040 0.000 0.977 24 K CB 0.339 32.864 32.500 0.042 0.000 0.792 24 K HN 0.513 nan 8.250 nan 0.000 0.469 25 K N 1.793 122.241 120.400 0.081 0.000 2.293 25 K HA 0.127 4.446 4.320 -0.001 0.000 0.267 25 K C 0.353 176.932 176.600 -0.035 0.000 1.010 25 K CA -0.251 56.039 56.287 0.006 0.000 0.875 25 K CB 1.891 34.372 32.500 -0.031 0.000 1.106 25 K HN -0.117 nan 8.250 nan 0.000 0.450 26 L N 2.700 123.894 121.223 -0.049 0.000 2.137 26 L HA -0.227 4.113 4.340 -0.001 0.000 0.213 26 L C 1.936 178.765 176.870 -0.069 0.000 1.085 26 L CA 2.011 56.824 54.840 -0.045 0.000 0.760 26 L CB -0.301 41.731 42.059 -0.045 0.000 0.893 26 L HN 0.673 nan 8.230 nan 0.000 0.434 27 E N -1.195 118.911 120.200 -0.157 0.000 2.265 27 E HA -0.192 4.157 4.350 -0.001 0.000 0.196 27 E C 1.781 178.306 176.600 -0.125 0.000 0.996 27 E CA 1.117 57.406 56.400 -0.184 0.000 0.832 27 E CB -0.129 29.407 29.700 -0.274 0.000 0.756 27 E HN 0.638 nan 8.360 nan 0.000 0.491 28 H N -1.265 117.852 119.070 0.078 0.000 2.539 28 H HA 0.308 4.863 4.556 -0.001 0.000 0.267 28 H C 1.564 176.957 175.328 0.108 0.000 0.982 28 H CA 0.623 56.765 56.048 0.157 0.000 1.146 28 H CB -0.038 29.822 29.762 0.163 0.000 1.382 28 H HN 0.220 nan 8.280 nan 0.000 0.577 29 A N 0.926 123.821 122.820 0.125 0.000 1.834 29 A HA -0.157 4.162 4.320 -0.001 0.000 0.216 29 A C 2.654 180.255 177.584 0.030 0.000 1.203 29 A CA 2.003 54.078 52.037 0.064 0.000 0.621 29 A CB -0.967 18.042 19.000 0.015 0.000 0.841 29 A HN 0.180 nan 8.150 nan 0.000 0.446 30 V N 1.605 121.513 119.914 -0.010 0.000 2.233 30 V HA -0.190 3.929 4.120 -0.001 0.000 0.247 30 V C 0.037 176.070 176.094 -0.101 0.000 1.050 30 V CA 2.624 64.895 62.300 -0.048 0.000 1.010 30 V CB -1.779 30.010 31.823 -0.057 0.000 0.637 30 V HN 0.516 nan 8.190 nan 0.000 0.444 31 P HA -0.267 nan 4.420 nan 0.000 0.216 31 P C 1.901 178.972 177.300 -0.382 0.000 1.150 31 P CA 2.072 64.889 63.100 -0.471 0.000 0.843 31 P CB -0.212 30.939 31.700 -0.914 0.000 0.787 32 M N -0.413 119.151 119.600 -0.060 0.000 2.132 32 M HA -0.105 4.374 4.480 -0.001 0.000 0.263 32 M C 2.109 178.438 176.300 0.048 0.000 1.065 32 M CA 2.135 57.528 55.300 0.154 0.000 1.122 32 M CB -0.557 32.167 32.600 0.207 0.000 1.365 32 M HN -0.101 nan 8.290 nan 0.000 0.411 33 A N 0.937 123.759 122.820 0.005 0.000 1.858 33 A HA -0.187 4.132 4.320 -0.001 0.000 0.216 33 A C 2.074 179.647 177.584 -0.018 0.000 1.190 33 A CA 1.932 53.966 52.037 -0.006 0.000 0.617 33 A CB -0.636 18.356 19.000 -0.014 0.000 0.827 33 A HN 0.590 nan 8.150 nan 0.000 0.443 34 K N -0.269 120.103 120.400 -0.047 0.000 2.147 34 K HA -0.074 4.245 4.320 -0.001 0.000 0.205 34 K C 2.247 178.828 176.600 -0.032 0.000 1.049 34 K CA 1.031 57.288 56.287 -0.049 0.000 0.936 34 K CB -0.307 32.145 32.500 -0.081 0.000 0.722 34 K HN 0.464 nan 8.250 nan 0.000 0.446 35 A N 1.446 124.251 122.820 -0.026 0.000 1.873 35 A HA -0.122 4.197 4.320 -0.001 0.000 0.215 35 A C 2.122 179.724 177.584 0.029 0.000 1.186 35 A CA 1.152 53.203 52.037 0.024 0.000 0.616 35 A CB -0.588 18.476 19.000 0.107 0.000 0.823 35 A HN 0.140 nan 8.150 nan 0.000 0.442 36 L N -0.527 120.711 121.223 0.024 0.000 2.017 36 L HA -0.173 4.166 4.340 -0.001 0.000 0.208 36 L C 2.540 179.415 176.870 0.008 0.000 1.073 36 L CA 1.169 56.016 54.840 0.012 0.000 0.745 36 L CB -0.578 41.482 42.059 0.001 0.000 0.894 36 L HN 0.243 nan 8.230 nan 0.000 0.432 37 V N 0.105 120.022 119.914 0.004 0.000 2.392 37 V HA -0.321 3.798 4.120 -0.001 0.000 0.249 37 V C 2.742 178.840 176.094 0.006 0.000 1.059 37 V CA 1.787 64.088 62.300 0.003 0.000 1.051 37 V CB -0.890 30.932 31.823 -0.002 0.000 0.658 37 V HN 0.506 nan 8.190 nan 0.000 0.455 38 A N 0.385 123.210 122.820 0.007 0.000 1.940 38 A HA -0.096 4.224 4.320 -0.001 0.000 0.219 38 A C 2.221 179.817 177.584 0.019 0.000 1.176 38 A CA 1.827 53.870 52.037 0.012 0.000 0.631 38 A CB -0.881 18.127 19.000 0.013 0.000 0.814 38 A HN 0.577 nan 8.150 nan 0.000 0.446 39 G N -2.170 106.644 108.800 0.023 0.000 3.088 39 G HA2 0.382 4.342 3.960 -0.001 0.000 0.212 39 G HA3 0.382 4.342 3.960 -0.001 0.000 0.212 39 G C 1.048 175.965 174.900 0.028 0.000 1.173 39 G CA 0.483 45.600 45.100 0.029 0.000 0.779 39 G HN 1.644 nan 8.290 nan 0.000 0.540 40 G N -1.318 107.494 108.800 0.021 0.000 2.132 40 G HA2 -0.197 3.763 3.960 -0.001 0.000 0.234 40 G HA3 -0.197 3.763 3.960 -0.001 0.000 0.234 40 G C -0.036 174.873 174.900 0.015 0.000 0.989 40 G CA 0.047 45.159 45.100 0.020 0.000 0.676 40 G HN 0.760 nan 8.290 nan 0.000 0.522 41 V N 0.187 120.105 119.914 0.007 0.000 2.334 41 V HA 0.535 4.654 4.120 -0.001 0.000 0.281 41 V C 1.061 177.153 176.094 -0.003 0.000 1.016 41 V CA -0.507 61.791 62.300 -0.004 0.000 0.832 41 V CB 1.367 33.179 31.823 -0.019 0.000 0.999 41 V HN 0.307 nan 8.190 nan 0.000 0.439 42 R N 2.939 123.437 120.500 -0.004 0.000 2.282 42 R HA 0.239 4.578 4.340 -0.001 0.000 0.195 42 R C 0.247 176.556 176.300 0.014 0.000 0.909 42 R CA 0.210 56.312 56.100 0.003 0.000 1.039 42 R CB 0.857 31.157 30.300 0.000 0.000 1.015 42 R HN 0.499 nan 8.270 nan 0.000 0.513 43 V N 2.642 122.556 119.914 0.000 0.000 2.328 43 V HA 0.439 4.558 4.120 -0.001 0.000 0.278 43 V C -1.226 174.917 176.094 0.082 0.000 1.021 43 V CA -0.729 61.585 62.300 0.023 0.000 0.838 43 V CB 0.764 32.507 31.823 -0.134 0.000 0.999 43 V HN 0.096 nan 8.190 nan 0.000 0.447 44 L N 6.047 127.375 121.223 0.176 0.000 2.305 44 L HA 0.630 4.969 4.340 -0.001 0.000 0.284 44 L C 0.077 177.055 176.870 0.180 0.000 1.013 44 L CA -0.397 54.517 54.840 0.124 0.000 0.819 44 L CB 1.721 43.808 42.059 0.047 0.000 1.227 44 L HN 0.599 nan 8.230 nan 0.000 0.417 45 E N 3.404 123.687 120.200 0.137 0.000 2.046 45 E HA 0.299 4.648 4.350 -0.001 0.000 0.279 45 E C -1.209 175.372 176.600 -0.031 0.000 0.989 45 E CA -0.586 55.861 56.400 0.079 0.000 0.798 45 E CB 1.444 31.217 29.700 0.122 0.000 1.086 45 E HN 0.379 nan 8.360 nan 0.000 0.399 46 V N 5.206 125.064 119.914 -0.094 0.000 2.368 46 V HA 0.092 4.211 4.120 -0.001 0.000 0.266 46 V C 0.605 176.642 176.094 -0.095 0.000 1.045 46 V CA -0.527 61.723 62.300 -0.085 0.000 0.899 46 V CB 0.789 32.556 31.823 -0.093 0.000 1.006 46 V HN 0.754 nan 8.190 nan 0.000 0.470 47 T N 3.702 118.212 114.554 -0.073 0.000 2.901 47 T HA 0.377 4.726 4.350 -0.001 0.000 0.301 47 T C 0.214 174.871 174.700 -0.070 0.000 1.012 47 T CA -0.580 61.473 62.100 -0.078 0.000 1.135 47 T CB 0.495 69.322 68.868 -0.069 0.000 0.936 47 T HN 0.398 nan 8.240 nan 0.000 0.539 48 L N 3.447 124.624 121.223 -0.077 0.000 2.511 48 L HA 0.233 4.572 4.340 -0.001 0.000 0.239 48 L C 1.591 178.430 176.870 -0.051 0.000 1.400 48 L CA -0.025 54.776 54.840 -0.065 0.000 1.226 48 L CB -0.727 41.290 42.059 -0.070 0.000 1.475 48 L HN 0.714 nan 8.230 nan 0.000 0.428 49 R N -0.299 120.175 120.500 -0.043 0.000 2.508 49 R HA 0.146 4.485 4.340 -0.001 0.000 0.300 49 R C 0.227 176.513 176.300 -0.022 0.000 0.970 49 R CA 0.052 56.134 56.100 -0.031 0.000 1.102 49 R CB 0.929 31.211 30.300 -0.029 0.000 1.246 49 R HN 0.447 nan 8.270 nan 0.000 0.539 50 T N -3.260 111.279 114.554 -0.024 0.000 2.883 50 T HA 0.243 4.592 4.350 -0.001 0.000 0.301 50 T C 0.454 175.141 174.700 -0.021 0.000 1.158 50 T CA -0.902 61.187 62.100 -0.017 0.000 1.007 50 T CB 2.120 70.981 68.868 -0.011 0.000 1.186 50 T HN -0.204 nan 8.240 nan 0.000 0.499 51 E N 0.526 120.716 120.200 -0.017 0.000 2.070 51 E HA -0.114 4.235 4.350 -0.001 0.000 0.197 51 E C 2.166 178.752 176.600 -0.023 0.000 1.004 51 E CA 1.920 58.309 56.400 -0.019 0.000 0.805 51 E CB -0.991 28.700 29.700 -0.015 0.000 0.744 51 E HN 0.854 nan 8.360 nan 0.000 0.451 52 C N -0.251 119.036 119.300 -0.021 0.000 2.576 52 C HA 0.570 5.030 4.460 -0.001 0.000 0.267 52 C C 2.460 177.433 174.990 -0.029 0.000 1.364 52 C CA -0.452 58.552 59.018 -0.024 0.000 1.723 52 C CB -0.942 26.787 27.740 -0.020 0.000 1.778 52 C HN 0.353 nan 8.230 nan 0.000 0.572 53 A N 2.212 125.012 122.820 -0.033 0.000 1.870 53 A HA -0.168 4.151 4.320 -0.001 0.000 0.219 53 A C 2.394 179.945 177.584 -0.055 0.000 1.224 53 A CA 3.011 55.021 52.037 -0.044 0.000 0.650 53 A CB -1.258 17.712 19.000 -0.050 0.000 0.836 53 A HN 0.574 nan 8.150 nan 0.000 0.454 54 V N 0.492 120.372 119.914 -0.057 0.000 2.392 54 V HA -0.264 3.855 4.120 -0.001 0.000 0.249 54 V C 2.182 178.242 176.094 -0.056 0.000 1.059 54 V CA 2.376 64.638 62.300 -0.063 0.000 1.051 54 V CB -0.940 30.849 31.823 -0.057 0.000 0.658 54 V HN 0.530 nan 8.190 nan 0.000 0.455 55 D N 0.321 120.694 120.400 -0.045 0.000 2.144 55 D HA -0.097 4.542 4.640 -0.001 0.000 0.200 55 D C 2.249 178.525 176.300 -0.041 0.000 0.978 55 D CA 1.572 55.547 54.000 -0.041 0.000 0.833 55 D CB -0.297 40.482 40.800 -0.035 0.000 0.961 55 D HN 0.447 nan 8.370 nan 0.000 0.470 56 A N 0.796 123.592 122.820 -0.040 0.000 1.902 56 A HA -0.144 4.175 4.320 -0.001 0.000 0.217 56 A C 2.376 179.931 177.584 -0.048 0.000 1.181 56 A CA 0.886 52.902 52.037 -0.035 0.000 0.623 56 A CB -0.691 18.293 19.000 -0.027 0.000 0.818 56 A HN 0.192 nan 8.150 nan 0.000 0.443 57 I N -1.213 119.318 120.570 -0.065 0.000 2.179 57 I HA -0.258 3.912 4.170 -0.001 0.000 0.242 57 I C 2.765 178.838 176.117 -0.073 0.000 1.088 57 I CA 1.680 62.928 61.300 -0.086 0.000 1.357 57 I CB -0.360 37.571 38.000 -0.115 0.000 1.051 57 I HN 0.358 nan 8.210 nan 0.000 0.409 58 R N 0.977 121.440 120.500 -0.063 0.000 2.081 58 R HA -0.185 4.154 4.340 -0.001 0.000 0.235 58 R C 2.385 178.658 176.300 -0.044 0.000 1.131 58 R CA 1.631 57.699 56.100 -0.053 0.000 0.960 58 R CB -0.225 30.047 30.300 -0.046 0.000 0.856 58 R HN 0.374 nan 8.270 nan 0.000 0.436 59 A N 1.164 123.959 122.820 -0.041 0.000 1.858 59 A HA -0.154 4.165 4.320 -0.001 0.000 0.216 59 A C 2.158 179.721 177.584 -0.035 0.000 1.190 59 A CA 1.453 53.468 52.037 -0.036 0.000 0.617 59 A CB -0.589 18.391 19.000 -0.034 0.000 0.827 59 A HN 0.331 nan 8.150 nan 0.000 0.443 60 I N -0.110 120.438 120.570 -0.037 0.000 2.264 60 I HA -0.318 3.851 4.170 -0.001 0.000 0.248 60 I C 2.931 179.028 176.117 -0.033 0.000 1.111 60 I CA 1.085 62.365 61.300 -0.034 0.000 1.382 60 I CB -0.360 37.620 38.000 -0.034 0.000 1.060 60 I HN 0.384 nan 8.210 nan 0.000 0.418 61 A N 0.803 123.599 122.820 -0.040 0.000 1.933 61 A HA -0.205 4.114 4.320 -0.001 0.000 0.218 61 A C 2.300 179.866 177.584 -0.029 0.000 1.175 61 A CA 1.623 53.637 52.037 -0.037 0.000 0.628 61 A CB -0.316 18.655 19.000 -0.048 0.000 0.814 61 A HN 0.382 nan 8.150 nan 0.000 0.444 62 K N -0.885 119.497 120.400 -0.029 0.000 2.211 62 K HA 0.031 4.350 4.320 -0.001 0.000 0.201 62 K C 1.574 178.160 176.600 -0.023 0.000 1.052 62 K CA 1.143 57.415 56.287 -0.025 0.000 0.973 62 K CB 0.071 32.556 32.500 -0.026 0.000 0.766 62 K HN 0.555 nan 8.250 nan 0.000 0.466 63 E N 0.369 120.554 120.200 -0.026 0.000 2.364 63 E HA 0.019 4.369 4.350 -0.001 0.000 0.196 63 E C -0.146 176.439 176.600 -0.026 0.000 0.990 63 E CA 0.284 56.668 56.400 -0.027 0.000 0.886 63 E CB 0.901 30.582 29.700 -0.032 0.000 0.866 63 E HN -0.083 nan 8.360 nan 0.000 0.493 64 V N 3.221 123.120 119.914 -0.024 0.000 2.446 64 V HA 0.102 4.221 4.120 -0.001 0.000 0.257 64 V C -1.810 174.277 176.094 -0.013 0.000 1.036 64 V CA -0.815 61.472 62.300 -0.021 0.000 1.196 64 V CB 0.641 32.451 31.823 -0.022 0.000 1.446 64 V HN 0.077 nan 8.190 nan 0.000 0.558 65 P HA -0.143 nan 4.420 nan 0.000 0.226 65 P C 0.826 178.125 177.300 -0.002 0.000 1.146 65 P CA 1.084 64.180 63.100 -0.006 0.000 0.773 65 P CB 0.504 32.200 31.700 -0.007 0.000 0.772 66 E N -0.513 119.685 120.200 -0.004 0.000 2.476 66 E HA 0.270 4.619 4.350 -0.001 0.000 0.191 66 E C 0.568 177.170 176.600 0.003 0.000 1.064 66 E CA -0.232 56.168 56.400 -0.001 0.000 0.866 66 E CB 0.189 29.887 29.700 -0.003 0.000 0.952 66 E HN 0.238 nan 8.360 nan 0.000 0.492 67 A N 1.166 123.990 122.820 0.007 0.000 2.386 67 A HA 0.573 4.893 4.320 -0.001 0.000 0.311 67 A C -0.610 176.994 177.584 0.033 0.000 1.068 67 A CA -0.664 51.383 52.037 0.017 0.000 0.743 67 A CB 1.043 20.051 19.000 0.013 0.000 1.258 67 A HN 0.102 nan 8.150 nan 0.000 0.429 68 I N 2.457 123.064 120.570 0.062 0.000 2.291 68 I HA 0.276 4.445 4.170 -0.001 0.000 0.290 68 I C -0.271 175.966 176.117 0.201 0.000 1.050 68 I CA -0.496 60.872 61.300 0.115 0.000 1.245 68 I CB 1.252 39.319 38.000 0.111 0.000 1.405 68 I HN 0.372 nan 8.210 nan 0.000 0.478 69 V N 6.594 126.566 119.914 0.098 0.000 2.539 69 V HA 0.864 4.983 4.120 -0.001 0.000 0.292 69 V C 0.330 176.245 176.094 -0.300 0.000 1.045 69 V CA 0.104 62.397 62.300 -0.012 0.000 0.945 69 V CB 1.567 33.350 31.823 -0.066 0.000 0.993 69 V HN 0.860 nan 8.190 nan 0.000 0.464 70 G N 3.815 112.164 108.800 -0.752 0.000 2.766 70 G HA2 0.806 4.765 3.960 -0.001 0.000 0.288 70 G HA3 0.806 4.765 3.960 -0.001 0.000 0.288 70 G C -1.217 173.172 174.900 -0.852 0.000 1.408 70 G CA -0.262 43.887 45.100 -1.585 0.000 0.852 70 G HN 1.197 nan 8.290 nan 0.000 0.487 71 A N -1.165 121.244 122.820 -0.685 0.000 2.325 71 A HA 0.946 5.265 4.320 -0.001 0.000 0.333 71 A C 0.337 177.777 177.584 -0.239 0.000 1.155 71 A CA 0.052 51.881 52.037 -0.348 0.000 0.814 71 A CB 1.506 20.352 19.000 -0.256 0.000 1.206 71 A HN 1.704 nan 8.150 nan 0.000 0.482 72 G N -1.078 107.629 108.800 -0.156 0.000 2.600 72 G HA2 0.550 4.509 3.960 -0.001 0.000 0.303 72 G HA3 0.550 4.509 3.960 -0.001 0.000 0.303 72 G C -0.052 174.778 174.900 -0.116 0.000 1.253 72 G CA 0.096 45.129 45.100 -0.113 0.000 0.974 72 G HN 1.547 nan 8.290 nan 0.000 0.483 73 T N -1.563 112.913 114.554 -0.129 0.000 4.252 73 T HA -0.220 4.129 4.350 -0.001 0.000 0.331 73 T C 0.372 175.013 174.700 -0.097 0.000 0.771 73 T CA 0.665 62.691 62.100 -0.124 0.000 1.939 73 T CB -1.939 66.865 68.868 -0.105 0.000 1.907 73 T HN 0.786 nan 8.240 nan 0.000 0.892 74 V N 1.814 121.669 119.914 -0.097 0.000 2.427 74 V HA 0.232 4.351 4.120 -0.001 0.000 0.268 74 V C 1.521 177.575 176.094 -0.067 0.000 1.046 74 V CA -0.024 62.226 62.300 -0.083 0.000 0.970 74 V CB 0.971 32.738 31.823 -0.093 0.000 1.001 74 V HN 0.527 nan 8.190 nan 0.000 0.476 75 L N 4.206 125.397 121.223 -0.054 0.000 2.556 75 L HA 0.312 4.651 4.340 -0.001 0.000 0.226 75 L C 0.536 177.387 176.870 -0.031 0.000 1.089 75 L CA 0.129 54.945 54.840 -0.040 0.000 0.864 75 L CB -0.072 41.967 42.059 -0.033 0.000 1.067 75 L HN 0.876 nan 8.230 nan 0.000 0.477 76 N N -3.172 115.508 118.700 -0.034 0.000 3.020 76 N HA 0.292 5.031 4.740 -0.001 0.000 0.248 76 N C -2.611 172.883 175.510 -0.027 0.000 1.480 76 N CA -1.510 51.525 53.050 -0.026 0.000 0.874 76 N CB 0.656 39.132 38.487 -0.019 0.000 1.433 76 N HN -0.418 nan 8.380 nan 0.000 0.530 77 P HA -0.201 nan 4.420 nan 0.000 0.218 77 P C 1.132 178.422 177.300 -0.018 0.000 1.148 77 P CA 1.377 64.469 63.100 -0.013 0.000 0.822 77 P CB 0.285 31.983 31.700 -0.002 0.000 0.784 78 Q N -0.130 119.659 119.800 -0.018 0.000 2.020 78 Q HA -0.250 4.089 4.340 -0.001 0.000 0.202 78 Q C 2.217 178.199 176.000 -0.030 0.000 0.982 78 Q CA 1.684 57.475 55.803 -0.020 0.000 0.838 78 Q CB -0.342 28.385 28.738 -0.018 0.000 0.899 78 Q HN 0.304 nan 8.270 nan 0.000 0.423 79 Q N -0.043 119.736 119.800 -0.036 0.000 2.119 79 Q HA -0.159 4.180 4.340 -0.001 0.000 0.201 79 Q C 2.173 178.137 176.000 -0.060 0.000 0.972 79 Q CA 1.051 56.825 55.803 -0.049 0.000 0.847 79 Q CB -0.073 28.633 28.738 -0.053 0.000 0.903 79 Q HN 0.316 nan 8.270 nan 0.000 0.433 80 L N 0.695 121.884 121.223 -0.056 0.000 2.046 80 L HA -0.141 4.199 4.340 -0.001 0.000 0.208 80 L C 2.162 178.996 176.870 -0.061 0.000 1.077 80 L CA 2.072 56.872 54.840 -0.067 0.000 0.747 80 L CB -0.759 41.268 42.059 -0.053 0.000 0.896 80 L HN 0.114 nan 8.230 nan 0.000 0.432 81 A N -0.780 122.015 122.820 -0.042 0.000 1.908 81 A HA -0.244 4.075 4.320 -0.001 0.000 0.218 81 A C 2.162 179.720 177.584 -0.044 0.000 1.181 81 A CA 1.903 53.919 52.037 -0.035 0.000 0.627 81 A CB -0.674 18.313 19.000 -0.022 0.000 0.818 81 A HN 0.619 nan 8.150 nan 0.000 0.445 82 E N -0.338 119.834 120.200 -0.047 0.000 2.051 82 E HA -0.162 4.187 4.350 -0.001 0.000 0.192 82 E C 2.093 178.653 176.600 -0.067 0.000 0.991 82 E CA 1.806 58.176 56.400 -0.051 0.000 0.799 82 E CB -0.410 29.261 29.700 -0.049 0.000 0.748 82 E HN 0.649 nan 8.360 nan 0.000 0.449 83 V N -1.131 118.732 119.914 -0.085 0.000 2.667 83 V HA -0.143 3.976 4.120 -0.001 0.000 0.252 83 V C 2.028 178.054 176.094 -0.113 0.000 1.065 83 V CA 1.851 64.085 62.300 -0.111 0.000 1.083 83 V CB -0.685 31.050 31.823 -0.146 0.000 0.692 83 V HN 0.110 nan 8.190 nan 0.000 0.468 84 T N 0.295 114.792 114.554 -0.096 0.000 2.777 84 T HA -0.132 4.217 4.350 -0.001 0.000 0.266 84 T C 1.903 176.564 174.700 -0.065 0.000 1.040 84 T CA 1.778 63.827 62.100 -0.086 0.000 1.141 84 T CB -0.322 68.505 68.868 -0.068 0.000 0.868 84 T HN 0.640 nan 8.240 nan 0.000 0.444 85 E N 1.429 121.596 120.200 -0.055 0.000 2.152 85 E HA -0.009 4.340 4.350 -0.001 0.000 0.192 85 E C 2.182 178.753 176.600 -0.048 0.000 0.983 85 E CA 0.936 57.310 56.400 -0.043 0.000 0.818 85 E CB -0.192 29.486 29.700 -0.036 0.000 0.758 85 E HN 0.451 nan 8.360 nan 0.000 0.467 86 A N -0.143 122.641 122.820 -0.060 0.000 2.168 86 A HA 0.160 4.479 4.320 -0.001 0.000 0.215 86 A C 1.707 179.250 177.584 -0.068 0.000 1.152 86 A CA 1.365 53.364 52.037 -0.063 0.000 0.716 86 A CB -0.284 18.673 19.000 -0.072 0.000 0.794 86 A HN 0.428 nan 8.150 nan 0.000 0.465 87 G N -2.486 106.269 108.800 -0.075 0.000 2.168 87 G HA2 0.178 4.138 3.960 -0.001 0.000 0.197 87 G HA3 0.178 4.138 3.960 -0.001 0.000 0.197 87 G C 0.393 175.231 174.900 -0.103 0.000 0.997 87 G CA 0.098 45.154 45.100 -0.074 0.000 0.658 87 G HN 1.516 nan 8.290 nan 0.000 0.513 88 A N 0.081 122.814 122.820 -0.145 0.000 2.531 88 A HA 0.536 4.855 4.320 -0.001 0.000 0.236 88 A C 1.361 178.829 177.584 -0.193 0.000 1.062 88 A CA 0.991 52.891 52.037 -0.229 0.000 0.760 88 A CB 0.353 19.178 19.000 -0.292 0.000 0.995 88 A HN 0.283 nan 8.150 nan 0.000 0.501 89 Q N 0.059 119.743 119.800 -0.194 0.000 2.402 89 Q HA 0.207 4.546 4.340 -0.001 0.000 0.206 89 Q C -0.451 175.578 176.000 0.048 0.000 0.919 89 Q CA 0.774 56.563 55.803 -0.024 0.000 0.923 89 Q CB 0.037 28.846 28.738 0.118 0.000 1.048 89 Q HN 0.800 nan 8.270 nan 0.000 0.515 90 F N -2.609 117.245 119.950 -0.160 0.000 2.741 90 F HA 0.802 5.329 4.527 -0.001 0.000 0.313 90 F C -1.635 174.046 175.800 -0.198 0.000 1.153 90 F CA -1.956 55.914 58.000 -0.217 0.000 0.931 90 F CB 0.776 39.664 39.000 -0.188 0.000 1.335 90 F HN -0.247 nan 8.300 nan 0.000 0.460 91 A N 2.054 124.830 122.820 -0.074 0.000 2.393 91 A HA 0.846 5.165 4.320 -0.001 0.000 0.306 91 A C -1.717 175.861 177.584 -0.011 0.000 1.050 91 A CA -0.692 51.265 52.037 -0.133 0.000 0.724 91 A CB 1.221 20.118 19.000 -0.172 0.000 1.248 91 A HN 0.647 nan 8.150 nan 0.000 0.424 92 I N 2.131 122.691 120.570 -0.017 0.000 2.465 92 I HA 0.514 4.683 4.170 -0.001 0.000 0.291 92 I C 0.290 176.369 176.117 -0.063 0.000 1.014 92 I CA -0.313 60.986 61.300 -0.002 0.000 1.093 92 I CB 1.596 39.621 38.000 0.041 0.000 1.267 92 I HN 0.759 nan 8.210 nan 0.000 0.431 93 S N 6.461 122.125 115.700 -0.061 0.000 2.566 93 S HA 0.644 5.114 4.470 -0.001 0.000 0.298 93 S C -2.118 172.413 174.600 -0.115 0.000 1.083 93 S CA -1.201 56.950 58.200 -0.081 0.000 0.978 93 S CB 2.499 65.672 63.200 -0.045 0.000 1.073 93 S HN 0.500 nan 8.310 nan 0.000 0.491 94 P HA 0.210 nan 4.420 nan 0.000 0.231 94 P C 0.656 177.958 177.300 0.004 0.000 1.168 94 P CA 0.713 63.634 63.100 -0.299 0.000 0.779 94 P CB -0.012 31.434 31.700 -0.423 0.000 0.844 95 G N -0.390 108.426 108.800 0.027 0.000 2.782 95 G HA2 0.587 4.546 3.960 -0.001 0.000 0.304 95 G HA3 0.587 4.546 3.960 -0.001 0.000 0.304 95 G C -1.916 173.018 174.900 0.058 0.000 1.315 95 G CA -0.599 44.550 45.100 0.081 0.000 0.791 95 G HN 0.154 nan 8.290 nan 0.000 0.519 96 L N -1.814 119.444 121.223 0.059 0.000 2.415 96 L HA 0.982 5.321 4.340 -0.001 0.000 0.256 96 L C -0.120 176.756 176.870 0.011 0.000 1.010 96 L CA -0.842 54.019 54.840 0.034 0.000 0.826 96 L CB 1.634 43.732 42.059 0.065 0.000 1.405 96 L HN 0.984 nan 8.230 nan 0.000 0.410 97 T N -3.697 110.842 114.554 -0.025 0.000 2.883 97 T HA 0.479 4.828 4.350 -0.001 0.000 0.301 97 T C 0.367 175.011 174.700 -0.094 0.000 1.158 97 T CA -0.500 61.582 62.100 -0.031 0.000 1.007 97 T CB 1.812 70.671 68.868 -0.016 0.000 1.186 97 T HN 0.757 nan 8.240 nan 0.000 0.499 98 E N 0.578 120.730 120.200 -0.080 0.000 2.110 98 E HA -0.042 4.307 4.350 -0.001 0.000 0.193 98 E C -0.978 175.551 176.600 -0.119 0.000 0.988 98 E CA 1.222 57.531 56.400 -0.151 0.000 0.804 98 E CB -0.950 28.773 29.700 0.038 0.000 0.745 98 E HN 0.543 nan 8.360 nan 0.000 0.458 99 P HA -0.153 nan 4.420 nan 0.000 0.218 99 P C 1.393 178.674 177.300 -0.032 0.000 1.149 99 P CA 0.796 63.888 63.100 -0.014 0.000 0.817 99 P CB 0.095 31.795 31.700 -0.000 0.000 0.785 100 L N -1.141 120.048 121.223 -0.057 0.000 2.072 100 L HA -0.053 4.286 4.340 -0.001 0.000 0.205 100 L C 2.130 178.961 176.870 -0.066 0.000 1.079 100 L CA 1.629 56.440 54.840 -0.049 0.000 0.752 100 L CB -1.301 40.731 42.059 -0.045 0.000 0.906 100 L HN -0.137 nan 8.230 nan 0.000 0.436 101 L N -0.382 120.737 121.223 -0.174 0.000 2.046 101 L HA -0.254 4.085 4.340 -0.001 0.000 0.208 101 L C 2.653 179.447 176.870 -0.128 0.000 1.077 101 L CA 1.786 56.466 54.840 -0.267 0.000 0.747 101 L CB -0.629 40.962 42.059 -0.781 0.000 0.896 101 L HN 0.318 nan 8.230 nan 0.000 0.432 102 K N 0.255 120.595 120.400 -0.102 0.000 2.057 102 K HA -0.171 4.148 4.320 -0.001 0.000 0.206 102 K C 2.117 178.790 176.600 0.121 0.000 1.050 102 K CA 1.347 57.719 56.287 0.143 0.000 0.935 102 K CB -0.074 32.534 32.500 0.180 0.000 0.715 102 K HN 0.264 nan 8.250 nan 0.000 0.439 103 A N 0.811 123.675 122.820 0.073 0.000 1.969 103 A HA -0.026 4.293 4.320 -0.001 0.000 0.218 103 A C 2.231 179.883 177.584 0.114 0.000 1.169 103 A CA 1.611 53.693 52.037 0.075 0.000 0.635 103 A CB -0.552 18.470 19.000 0.037 0.000 0.810 103 A HN 0.473 nan 8.150 nan 0.000 0.445 104 A N -0.830 122.072 122.820 0.137 0.000 1.872 104 A HA 0.129 4.448 4.320 -0.001 0.000 0.214 104 A C 2.470 180.367 177.584 0.521 0.000 1.187 104 A CA 2.511 54.689 52.037 0.234 0.000 0.614 104 A CB -1.591 17.529 19.000 0.199 0.000 0.826 104 A HN 0.632 nan 8.150 nan 0.000 0.442 105 T N 0.082 114.871 114.554 0.391 0.000 2.665 105 T HA -0.215 4.134 4.350 -0.001 0.000 0.268 105 T C 1.699 176.505 174.700 0.177 0.000 1.035 105 T CA 1.844 64.077 62.100 0.222 0.000 1.151 105 T CB -0.538 68.418 68.868 0.147 0.000 0.862 105 T HN 0.627 nan 8.240 nan 0.000 0.438 106 E N 0.611 120.913 120.200 0.171 0.000 2.427 106 E HA 0.240 4.589 4.350 -0.001 0.000 0.196 106 E C 1.494 178.190 176.600 0.160 0.000 1.028 106 E CA -0.139 56.335 56.400 0.123 0.000 0.864 106 E CB 0.023 29.778 29.700 0.091 0.000 0.813 106 E HN 0.611 nan 8.360 nan 0.000 0.514 107 G N 0.853 109.796 108.800 0.238 0.000 2.588 107 G HA2 0.071 4.030 3.960 -0.001 0.000 0.278 107 G HA3 0.071 4.030 3.960 -0.001 0.000 0.278 107 G C 0.915 175.968 174.900 0.255 0.000 1.307 107 G CA 0.274 45.489 45.100 0.192 0.000 1.016 107 G HN 0.159 nan 8.290 nan 0.000 0.503 108 T N -2.628 112.002 114.554 0.127 0.000 3.022 108 T HA 0.264 4.613 4.350 -0.001 0.000 0.250 108 T C 0.970 175.674 174.700 0.006 0.000 1.060 108 T CA 0.349 62.522 62.100 0.122 0.000 1.013 108 T CB -0.428 68.473 68.868 0.056 0.000 0.982 108 T HN 0.615 nan 8.240 nan 0.000 0.508 109 I N -0.749 119.689 120.570 -0.220 0.000 2.740 109 I HA 0.681 4.850 4.170 -0.001 0.000 0.303 109 I C -3.012 172.441 176.117 -1.106 0.000 1.044 109 I CA -3.391 57.652 61.300 -0.427 0.000 1.064 109 I CB 2.167 40.009 38.000 -0.263 0.000 1.249 109 I HN -0.301 nan 8.210 nan 0.000 0.433 110 P HA 0.148 nan 4.420 nan 0.000 0.271 110 P C -1.062 175.635 177.300 -1.006 0.000 1.216 110 P CA -0.163 61.949 63.100 -1.646 0.000 0.776 110 P CB 1.596 32.952 31.700 -0.573 0.000 0.881 111 L N 4.366 124.953 121.223 -1.059 0.000 2.333 111 L HA 0.511 4.850 4.340 -0.001 0.000 0.280 111 L C -0.952 175.800 176.870 -0.197 0.000 1.004 111 L CA -0.563 54.045 54.840 -0.386 0.000 0.820 111 L CB 1.054 42.989 42.059 -0.206 0.000 1.247 111 L HN 0.122 nan 8.230 nan 0.000 0.416 112 I N 7.993 128.497 120.570 -0.111 0.000 2.388 112 I HA 0.441 4.610 4.170 -0.001 0.000 0.281 112 I C -2.190 173.915 176.117 -0.020 0.000 1.046 112 I CA -1.590 59.659 61.300 -0.085 0.000 1.187 112 I CB 1.227 39.188 38.000 -0.064 0.000 1.351 112 I HN 0.507 nan 8.210 nan 0.000 0.472 113 P HA 0.286 nan 4.420 nan 0.000 0.286 113 P C 0.028 177.462 177.300 0.222 0.000 1.261 113 P CA -0.327 62.830 63.100 0.095 0.000 0.821 113 P CB 1.532 33.297 31.700 0.109 0.000 1.013 114 G N 2.299 111.207 108.800 0.179 0.000 2.448 114 G HA2 0.569 4.528 3.960 -0.001 0.000 0.285 114 G HA3 0.569 4.528 3.960 -0.001 0.000 0.285 114 G C -0.365 174.691 174.900 0.260 0.000 1.176 114 G CA -0.489 44.761 45.100 0.249 0.000 0.852 114 G HN 0.594 nan 8.290 nan 0.000 0.530 115 I N -2.185 118.555 120.570 0.284 0.000 2.994 115 I HA 0.710 4.879 4.170 -0.001 0.000 0.306 115 I C 0.171 176.375 176.117 0.146 0.000 1.195 115 I CA -0.813 60.604 61.300 0.196 0.000 1.001 115 I CB 2.110 40.197 38.000 0.144 0.000 1.244 115 I HN 0.229 nan 8.210 nan 0.000 0.437 116 S N 0.060 115.805 115.700 0.075 0.000 2.628 116 S HA 0.242 4.711 4.470 -0.001 0.000 0.246 116 S C 0.505 175.158 174.600 0.088 0.000 1.062 116 S CA 0.541 58.739 58.200 -0.003 0.000 1.028 116 S CB 0.320 63.475 63.200 -0.076 0.000 0.985 116 S HN 0.990 nan 8.310 nan 0.000 0.551 117 T N -1.582 113.017 114.554 0.075 0.000 2.916 117 T HA 0.596 4.946 4.350 -0.001 0.000 0.292 117 T C 1.010 175.726 174.700 0.027 0.000 1.064 117 T CA -0.584 61.553 62.100 0.063 0.000 1.011 117 T CB 1.319 70.213 68.868 0.044 0.000 1.152 117 T HN -0.227 nan 8.240 nan 0.000 0.510 118 V N 1.518 121.453 119.914 0.035 0.000 2.427 118 V HA -0.122 3.997 4.120 -0.001 0.000 0.248 118 V C 2.875 178.961 176.094 -0.013 0.000 1.051 118 V CA 2.359 64.660 62.300 0.003 0.000 1.048 118 V CB -0.971 30.946 31.823 0.156 0.000 0.666 118 V HN 1.010 nan 8.190 nan 0.000 0.456 119 S N -0.467 115.251 115.700 0.031 0.000 2.382 119 S HA -0.209 4.260 4.470 -0.001 0.000 0.228 119 S C 1.892 176.501 174.600 0.015 0.000 1.027 119 S CA 1.470 59.693 58.200 0.038 0.000 0.991 119 S CB -0.214 63.014 63.200 0.048 0.000 0.823 119 S HN 0.701 nan 8.310 nan 0.000 0.469 120 E N 0.649 120.850 120.200 0.001 0.000 2.072 120 E HA -0.102 4.247 4.350 -0.001 0.000 0.191 120 E C 2.068 178.632 176.600 -0.061 0.000 0.985 120 E CA 0.793 57.196 56.400 0.005 0.000 0.801 120 E CB -0.205 29.511 29.700 0.027 0.000 0.750 120 E HN 0.259 nan 8.360 nan 0.000 0.452 121 L N 0.614 121.713 121.223 -0.207 0.000 2.017 121 L HA -0.170 4.169 4.340 -0.001 0.000 0.208 121 L C 2.168 178.834 176.870 -0.341 0.000 1.073 121 L CA 1.701 56.220 54.840 -0.536 0.000 0.745 121 L CB -0.216 41.420 42.059 -0.705 0.000 0.894 121 L HN 0.147 nan 8.230 nan 0.000 0.432 122 M N -1.464 118.031 119.600 -0.175 0.000 2.117 122 M HA -0.211 4.269 4.480 -0.001 0.000 0.262 122 M C 2.136 178.486 176.300 0.084 0.000 1.065 122 M CA 1.657 56.956 55.300 -0.002 0.000 1.114 122 M CB -0.531 32.119 32.600 0.084 0.000 1.361 122 M HN 0.393 nan 8.290 nan 0.000 0.408 123 L N 0.596 121.875 121.223 0.094 0.000 2.017 123 L HA -0.046 4.293 4.340 -0.001 0.000 0.208 123 L C 2.299 179.338 176.870 0.282 0.000 1.073 123 L CA 2.235 57.182 54.840 0.179 0.000 0.745 123 L CB -1.322 40.822 42.059 0.142 0.000 0.894 123 L HN 0.243 nan 8.230 nan 0.000 0.432 124 G N -0.732 108.223 108.800 0.258 0.000 2.422 124 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.218 124 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.218 124 G C 1.535 176.704 174.900 0.449 0.000 1.146 124 G CA 1.042 46.399 45.100 0.428 0.000 0.769 124 G HN 0.447 nan 8.290 nan 0.000 0.547 125 M N 0.503 120.319 119.600 0.360 0.000 2.296 125 M HA -0.005 4.474 4.480 -0.001 0.000 0.265 125 M C 1.815 178.230 176.300 0.191 0.000 1.064 125 M CA 0.993 56.459 55.300 0.276 0.000 1.109 125 M CB -0.172 32.540 32.600 0.186 0.000 1.396 125 M HN 0.026 nan 8.290 nan 0.000 0.430 126 D N -0.273 120.243 120.400 0.193 0.000 2.218 126 D HA -0.135 4.504 4.640 -0.001 0.000 0.204 126 D C 1.235 177.528 176.300 -0.011 0.000 0.976 126 D CA 1.355 55.407 54.000 0.086 0.000 0.853 126 D CB -0.137 40.711 40.800 0.080 0.000 0.939 126 D HN 0.396 nan 8.370 nan 0.000 0.481 127 Y N -0.632 119.700 120.300 0.053 0.000 2.490 127 Y HA 0.279 4.828 4.550 -0.002 0.000 0.281 127 Y C 1.865 177.743 175.900 -0.036 0.000 1.174 127 Y CA 0.451 58.560 58.100 0.016 0.000 1.295 127 Y CB 0.575 39.058 38.460 0.039 0.000 1.062 127 Y HN 0.033 nan 8.280 nan 0.000 0.522 128 G N -0.402 108.447 108.800 0.083 0.000 2.176 128 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.232 128 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.232 128 G C -0.242 174.640 174.900 -0.029 0.000 0.986 128 G CA -0.340 44.756 45.100 -0.007 0.000 0.643 128 G HN 0.080 nan 8.290 nan 0.000 0.522 129 L N 0.181 121.416 121.223 0.021 0.000 2.395 129 L HA 0.595 4.934 4.340 -0.001 0.000 0.269 129 L C 1.415 178.248 176.870 -0.061 0.000 1.133 129 L CA 0.540 55.315 54.840 -0.108 0.000 0.812 129 L CB 1.273 43.165 42.059 -0.278 0.000 1.125 129 L HN 0.189 nan 8.230 nan 0.000 0.452 130 K N 0.555 120.857 120.400 -0.164 0.000 2.491 130 K HA 0.230 4.549 4.320 -0.001 0.000 0.211 130 K C -0.406 176.131 176.600 -0.106 0.000 1.210 130 K CA -0.107 56.182 56.287 0.004 0.000 1.003 130 K CB 1.013 33.520 32.500 0.011 0.000 1.009 130 K HN 0.433 nan 8.250 nan 0.000 0.577 131 E N 0.651 120.621 120.200 -0.383 0.000 2.171 131 E HA 0.463 4.812 4.350 -0.001 0.000 0.271 131 E C -1.103 175.153 176.600 -0.574 0.000 0.916 131 E CA -0.346 55.870 56.400 -0.306 0.000 0.774 131 E CB 0.978 30.577 29.700 -0.168 0.000 1.128 131 E HN -0.096 nan 8.360 nan 0.000 0.403 132 F N 0.576 120.423 119.950 -0.173 0.000 2.629 132 F HA 0.465 4.991 4.527 -0.002 0.000 0.316 132 F C 0.039 175.933 175.800 0.157 0.000 1.081 132 F CA -1.152 56.838 58.000 -0.017 0.000 0.954 132 F CB 1.541 40.530 39.000 -0.019 0.000 1.337 132 F HN 0.100 nan 8.300 nan 0.000 0.474 133 K N 1.157 121.816 120.400 0.432 0.000 2.159 133 K HA 0.459 4.778 4.320 -0.001 0.000 0.266 133 K C -1.739 175.186 176.600 0.542 0.000 0.975 133 K CA -0.421 56.100 56.287 0.390 0.000 0.865 133 K CB 0.957 33.593 32.500 0.227 0.000 1.087 133 K HN 0.550 nan 8.250 nan 0.000 0.446 134 F N 6.514 126.664 119.950 0.332 0.000 2.313 134 F HA 0.392 4.918 4.527 -0.001 0.000 0.369 134 F C -1.676 174.256 175.800 0.220 0.000 1.109 134 F CA -1.090 57.044 58.000 0.223 0.000 1.132 134 F CB 0.205 39.248 39.000 0.071 0.000 1.291 134 F HN 0.489 nan 8.300 nan 0.000 0.496 135 F N 7.972 127.796 119.950 -0.209 0.000 2.578 135 F HA 0.685 5.211 4.527 -0.002 0.000 0.311 135 F C -2.995 172.645 175.800 -0.267 0.000 1.094 135 F CA -2.667 55.207 58.000 -0.210 0.000 0.923 135 F CB 2.137 41.101 39.000 -0.059 0.000 1.230 135 F HN 0.196 nan 8.300 nan 0.000 0.450 136 P HA 0.318 nan 4.420 nan 0.000 0.292 136 P C -0.109 176.813 177.300 -0.630 0.000 1.326 136 P CA -0.013 62.289 63.100 -1.331 0.000 0.787 136 P CB 1.441 32.397 31.700 -1.240 0.000 0.903 137 A N 4.628 127.228 122.820 -0.366 0.000 1.882 137 A HA -0.293 4.026 4.320 -0.001 0.000 0.220 137 A C 2.029 179.596 177.584 -0.027 0.000 1.253 137 A CA 1.814 53.758 52.037 -0.155 0.000 0.664 137 A CB -1.170 17.815 19.000 -0.025 0.000 0.838 137 A HN 0.473 nan 8.150 nan 0.000 0.460 138 E N -0.604 119.593 120.200 -0.004 0.000 2.051 138 E HA -0.148 4.202 4.350 -0.001 0.000 0.192 138 E C 2.415 178.992 176.600 -0.039 0.000 0.991 138 E CA 1.336 57.763 56.400 0.044 0.000 0.799 138 E CB -0.765 28.958 29.700 0.038 0.000 0.748 138 E HN 0.611 nan 8.360 nan 0.000 0.449 139 A N 1.793 124.531 122.820 -0.136 0.000 1.978 139 A HA -0.198 4.121 4.320 -0.001 0.000 0.220 139 A C 1.851 179.343 177.584 -0.154 0.000 1.170 139 A CA 1.506 53.452 52.037 -0.152 0.000 0.636 139 A CB -0.468 18.400 19.000 -0.221 0.000 0.810 139 A HN 0.129 nan 8.150 nan 0.000 0.448 140 N N -1.010 117.552 118.700 -0.230 0.000 2.459 140 N HA 0.086 4.825 4.740 -0.001 0.000 0.181 140 N C 1.121 176.632 175.510 0.001 0.000 1.046 140 N CA 1.312 54.229 53.050 -0.220 0.000 0.904 140 N CB 0.168 38.252 38.487 -0.671 0.000 0.964 140 N HN 0.693 nan 8.380 nan 0.000 0.444 141 G N -1.699 107.126 108.800 0.043 0.000 2.173 141 G HA2 0.083 4.042 3.960 -0.001 0.000 0.142 141 G HA3 0.083 4.042 3.960 -0.001 0.000 0.142 141 G C 0.565 175.541 174.900 0.128 0.000 1.019 141 G CA 0.187 45.337 45.100 0.084 0.000 0.699 141 G HN 0.632 nan 8.290 nan 0.000 0.495 142 G N -0.951 107.970 108.800 0.203 0.000 2.578 142 G HA2 -0.114 3.846 3.960 -0.001 0.000 0.275 142 G HA3 -0.114 3.846 3.960 -0.001 0.000 0.275 142 G C 1.254 176.229 174.900 0.125 0.000 1.271 142 G CA 0.974 46.215 45.100 0.235 0.000 0.941 142 G HN 1.232 nan 8.290 nan 0.000 0.564 143 V N 0.916 120.717 119.914 -0.188 0.000 2.332 143 V HA -0.212 3.907 4.120 -0.001 0.000 0.248 143 V C 2.926 178.921 176.094 -0.164 0.000 1.055 143 V CA 3.156 65.260 62.300 -0.327 0.000 1.038 143 V CB -0.697 30.864 31.823 -0.436 0.000 0.651 143 V HN 0.692 nan 8.190 nan 0.000 0.450 144 K N 0.096 120.439 120.400 -0.095 0.000 2.026 144 K HA -0.138 4.181 4.320 -0.001 0.000 0.208 144 K C 2.355 178.924 176.600 -0.051 0.000 1.048 144 K CA 1.498 57.747 56.287 -0.064 0.000 0.929 144 K CB -0.460 32.019 32.500 -0.035 0.000 0.713 144 K HN 0.477 nan 8.250 nan 0.000 0.439 145 A N 1.690 124.512 122.820 0.003 0.000 1.865 145 A HA -0.187 4.132 4.320 -0.001 0.000 0.217 145 A C 2.131 179.644 177.584 -0.118 0.000 1.191 145 A CA 1.339 53.401 52.037 0.042 0.000 0.623 145 A CB -0.711 18.419 19.000 0.216 0.000 0.826 145 A HN 0.237 nan 8.150 nan 0.000 0.444 146 L N -0.065 120.970 121.223 -0.312 0.000 2.043 146 L HA -0.238 4.101 4.340 -0.001 0.000 0.212 146 L C 2.457 179.037 176.870 -0.483 0.000 1.075 146 L CA 2.399 56.735 54.840 -0.839 0.000 0.752 146 L CB -0.930 40.622 42.059 -0.845 0.000 0.891 146 L HN 0.543 nan 8.230 nan 0.000 0.432 147 Q N -1.103 118.542 119.800 -0.258 0.000 2.050 147 Q HA -0.191 4.148 4.340 -0.001 0.000 0.202 147 Q C 2.245 178.188 176.000 -0.096 0.000 0.980 147 Q CA 1.828 57.542 55.803 -0.148 0.000 0.840 147 Q CB -0.314 28.362 28.738 -0.102 0.000 0.898 147 Q HN 0.698 nan 8.270 nan 0.000 0.424 148 A N 0.767 123.538 122.820 -0.081 0.000 1.877 148 A HA -0.167 4.153 4.320 -0.001 0.000 0.216 148 A C 1.979 179.562 177.584 -0.001 0.000 1.186 148 A CA 1.196 53.215 52.037 -0.029 0.000 0.620 148 A CB -0.649 18.342 19.000 -0.014 0.000 0.822 148 A HN 0.337 nan 8.150 nan 0.000 0.443 149 I N -0.439 120.101 120.570 -0.051 0.000 2.614 149 I HA -0.212 3.957 4.170 -0.001 0.000 0.258 149 I C 2.565 178.732 176.117 0.084 0.000 1.189 149 I CA 0.932 62.227 61.300 -0.008 0.000 1.462 149 I CB -0.113 37.809 38.000 -0.130 0.000 1.092 149 I HN 0.369 nan 8.210 nan 0.000 0.442 150 A N 0.463 123.282 122.820 -0.002 0.000 2.147 150 A HA 0.212 4.531 4.320 -0.001 0.000 0.211 150 A C 2.291 180.016 177.584 0.235 0.000 1.160 150 A CA 0.762 52.917 52.037 0.197 0.000 0.781 150 A CB -0.764 18.288 19.000 0.087 0.000 0.842 150 A HN 0.390 nan 8.150 nan 0.000 0.475 151 G N 1.787 110.660 108.800 0.122 0.000 2.628 151 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.217 151 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.217 151 G C 0.008 174.920 174.900 0.020 0.000 1.240 151 G CA 1.424 46.560 45.100 0.060 0.000 0.792 151 G HN 0.523 nan 8.290 nan 0.000 0.593 152 P HA 0.040 nan 4.420 nan 0.000 0.236 152 P C -0.530 176.385 177.300 -0.642 0.000 1.172 152 P CA 0.540 63.411 63.100 -0.382 0.000 0.759 152 P CB -0.152 31.230 31.700 -0.531 0.000 0.843 153 F N 0.454 120.432 119.950 0.047 0.000 2.564 153 F HA 0.216 4.742 4.527 -0.001 0.000 0.361 153 F C 1.722 177.561 175.800 0.065 0.000 1.161 153 F CA -0.655 57.379 58.000 0.057 0.000 1.198 153 F CB 0.505 39.548 39.000 0.072 0.000 1.424 153 F HN -0.207 nan 8.300 nan 0.000 0.517 154 S N 0.173 115.956 115.700 0.139 0.000 2.402 154 S HA -0.169 4.300 4.470 -0.001 0.000 0.229 154 S C 1.586 176.253 174.600 0.111 0.000 1.021 154 S CA 0.926 59.191 58.200 0.107 0.000 0.974 154 S CB -0.059 63.173 63.200 0.053 0.000 0.800 154 S HN 0.512 nan 8.310 nan 0.000 0.484 155 Q N 0.900 120.770 119.800 0.117 0.000 2.432 155 Q HA 0.323 4.662 4.340 -0.001 0.000 0.205 155 Q C 0.479 176.528 176.000 0.081 0.000 0.945 155 Q CA 0.118 55.975 55.803 0.090 0.000 0.924 155 Q CB -0.456 28.331 28.738 0.081 0.000 1.016 155 Q HN 0.462 nan 8.270 nan 0.000 0.503 156 V N 2.878 122.853 119.914 0.103 0.000 2.614 156 V HA 0.119 4.238 4.120 -0.001 0.000 0.291 156 V C 0.491 176.520 176.094 -0.108 0.000 1.049 156 V CA -0.038 62.252 62.300 -0.017 0.000 1.038 156 V CB 0.894 32.658 31.823 -0.098 0.000 0.980 156 V HN 0.108 nan 8.190 nan 0.000 0.481 157 R N 3.157 123.525 120.500 -0.220 0.000 2.740 157 R HA 0.649 4.988 4.340 -0.001 0.000 0.282 157 R C -1.284 174.820 176.300 -0.326 0.000 0.969 157 R CA -0.503 55.516 56.100 -0.134 0.000 0.918 157 R CB 1.962 32.248 30.300 -0.025 0.000 1.175 157 R HN 0.523 nan 8.270 nan 0.000 0.464 158 F N -0.575 119.450 119.950 0.125 0.000 2.611 158 F HA 0.445 4.971 4.527 -0.002 0.000 0.324 158 F C 0.142 176.023 175.800 0.134 0.000 1.061 158 F CA -0.911 57.181 58.000 0.153 0.000 0.954 158 F CB 1.714 40.787 39.000 0.121 0.000 1.301 158 F HN 0.349 nan 8.300 nan 0.000 0.482 159 C N 5.179 124.705 119.300 0.377 0.000 2.647 159 C HA 0.492 4.952 4.460 -0.001 0.000 0.273 159 C C -2.628 172.525 174.990 0.272 0.000 1.088 159 C CA -2.365 56.797 59.018 0.239 0.000 1.529 159 C CB -0.709 27.114 27.740 0.138 0.000 1.810 159 C HN 0.425 nan 8.230 nan 0.000 0.422 160 P HA 0.298 nan 4.420 nan 0.000 0.268 160 P C -0.429 176.913 177.300 0.068 0.000 1.204 160 P CA 0.890 64.115 63.100 0.210 0.000 0.768 160 P CB 1.056 32.811 31.700 0.092 0.000 0.842 161 T N 0.861 115.484 114.554 0.115 0.000 2.956 161 T HA 0.655 5.005 4.350 -0.001 0.000 0.312 161 T C -0.462 174.348 174.700 0.183 0.000 1.151 161 T CA -0.121 62.057 62.100 0.130 0.000 1.024 161 T CB 1.717 70.692 68.868 0.179 0.000 1.140 161 T HN 0.692 nan 8.240 nan 0.000 0.473 162 G N 0.422 109.304 108.800 0.137 0.000 3.199 162 G HA2 0.425 4.384 3.960 -0.001 0.000 0.680 162 G HA3 0.425 4.384 3.960 -0.001 0.000 0.680 162 G C 0.697 175.597 174.900 -0.001 0.000 1.197 162 G CA 0.194 45.337 45.100 0.073 0.000 1.143 162 G HN 1.812 nan 8.290 nan 0.000 0.492 163 G N 0.255 109.082 108.800 0.044 0.000 2.159 163 G HA2 -0.144 3.815 3.960 -0.001 0.000 0.256 163 G HA3 -0.144 3.815 3.960 -0.001 0.000 0.256 163 G C 0.482 175.428 174.900 0.077 0.000 0.977 163 G CA 0.421 45.549 45.100 0.048 0.000 0.652 163 G HN 1.525 nan 8.290 nan 0.000 0.531 164 I N 2.195 122.818 120.570 0.088 0.000 2.416 164 I HA 0.501 4.670 4.170 -0.001 0.000 0.288 164 I C 0.951 177.210 176.117 0.236 0.000 1.051 164 I CA 0.185 61.563 61.300 0.131 0.000 1.375 164 I CB 0.572 38.631 38.000 0.098 0.000 1.407 164 I HN 0.470 nan 8.210 nan 0.000 0.516 165 S N 6.699 122.423 115.700 0.040 0.000 2.697 165 S HA 0.599 5.068 4.470 -0.001 0.000 0.289 165 S C -2.389 171.725 174.600 -0.811 0.000 1.149 165 S CA -1.300 56.648 58.200 -0.420 0.000 0.850 165 S CB 2.034 65.081 63.200 -0.255 0.000 1.151 165 S HN 0.261 nan 8.310 nan 0.000 0.491 166 P HA 0.007 nan 4.420 nan 0.000 0.220 166 P C 1.276 178.457 177.300 -0.199 0.000 1.144 166 P CA 1.778 64.309 63.100 -0.949 0.000 0.800 166 P CB -0.167 31.020 31.700 -0.855 0.000 0.772 167 A N 0.131 122.844 122.820 -0.177 0.000 2.016 167 A HA -0.117 4.202 4.320 -0.001 0.000 0.217 167 A C 1.658 179.289 177.584 0.079 0.000 1.162 167 A CA 1.694 53.715 52.037 -0.026 0.000 0.662 167 A CB -0.885 18.084 19.000 -0.051 0.000 0.812 167 A HN 0.333 nan 8.150 nan 0.000 0.450 168 N N -2.185 116.604 118.700 0.148 0.000 2.143 168 N HA -0.008 4.731 4.740 -0.001 0.000 0.222 168 N C 0.995 176.756 175.510 0.420 0.000 1.264 168 N CA 0.334 53.528 53.050 0.240 0.000 0.897 168 N CB -0.916 37.715 38.487 0.241 0.000 1.092 168 N HN 0.641 nan 8.380 nan 0.000 0.516 169 Y N 0.241 120.645 120.300 0.174 0.000 2.497 169 Y HA 0.182 4.731 4.550 -0.001 0.000 0.292 169 Y C 1.721 177.766 175.900 0.242 0.000 1.137 169 Y CA -0.004 58.254 58.100 0.264 0.000 1.285 169 Y CB -0.055 38.585 38.460 0.299 0.000 0.991 169 Y HN -0.113 nan 8.280 nan 0.000 0.556 170 R N 0.813 121.286 120.500 -0.045 0.000 2.090 170 R HA -0.097 4.242 4.340 -0.001 0.000 0.228 170 R C 1.404 177.700 176.300 -0.007 0.000 1.110 170 R CA 1.300 57.298 56.100 -0.170 0.000 0.973 170 R CB -0.229 29.978 30.300 -0.156 0.000 0.869 170 R HN 0.427 nan 8.270 nan 0.000 0.440 171 D N 0.112 120.545 120.400 0.055 0.000 2.149 171 D HA -0.180 4.459 4.640 -0.001 0.000 0.198 171 D C 1.615 177.881 176.300 -0.056 0.000 0.990 171 D CA 1.478 55.463 54.000 -0.026 0.000 0.839 171 D CB -0.217 40.536 40.800 -0.079 0.000 0.948 171 D HN 0.285 nan 8.370 nan 0.000 0.460 172 Y N 0.561 120.891 120.300 0.051 0.000 2.231 172 Y HA 0.079 4.628 4.550 -0.001 0.000 0.294 172 Y C 2.461 178.389 175.900 0.046 0.000 1.120 172 Y CA 0.333 58.472 58.100 0.064 0.000 1.141 172 Y CB -0.428 38.107 38.460 0.125 0.000 1.022 172 Y HN -0.128 nan 8.280 nan 0.000 0.523 173 L N -0.537 120.804 121.223 0.197 0.000 2.261 173 L HA -0.237 4.102 4.340 -0.001 0.000 0.216 173 L C 2.463 179.364 176.870 0.052 0.000 1.114 173 L CA 0.944 55.843 54.840 0.098 0.000 0.777 173 L CB -0.624 41.443 42.059 0.013 0.000 0.910 173 L HN 0.244 nan 8.230 nan 0.000 0.440 174 A N -0.237 122.600 122.820 0.029 0.000 2.014 174 A HA 0.040 4.359 4.320 -0.001 0.000 0.218 174 A C 1.204 178.795 177.584 0.013 0.000 1.163 174 A CA 0.290 52.330 52.037 0.005 0.000 0.652 174 A CB -0.383 18.606 19.000 -0.017 0.000 0.808 174 A HN 0.259 nan 8.150 nan 0.000 0.449 175 L N 0.621 121.859 121.223 0.026 0.000 2.453 175 L HA 0.037 4.376 4.340 -0.001 0.000 0.272 175 L C 1.694 178.595 176.870 0.052 0.000 1.182 175 L CA -0.221 54.634 54.840 0.025 0.000 0.858 175 L CB 0.714 42.786 42.059 0.022 0.000 1.120 175 L HN 0.493 nan 8.230 nan 0.000 0.474 176 K N 0.433 120.860 120.400 0.045 0.000 2.283 176 K HA -0.106 4.213 4.320 -0.001 0.000 0.202 176 K C 1.559 178.212 176.600 0.089 0.000 1.048 176 K CA 1.385 57.705 56.287 0.056 0.000 0.948 176 K CB -0.076 32.450 32.500 0.043 0.000 0.742 176 K HN 0.663 nan 8.250 nan 0.000 0.458 177 S N 0.420 116.191 115.700 0.119 0.000 2.527 177 S HA 0.074 4.543 4.470 -0.001 0.000 0.222 177 S C 0.696 175.450 174.600 0.257 0.000 0.985 177 S CA -0.436 57.887 58.200 0.205 0.000 0.921 177 S CB -0.057 63.306 63.200 0.271 0.000 0.772 177 S HN 0.064 nan 8.310 nan 0.000 0.529 178 V N 2.368 122.397 119.914 0.193 0.000 2.439 178 V HA 0.368 4.487 4.120 -0.001 0.000 0.282 178 V C 0.864 177.042 176.094 0.141 0.000 1.039 178 V CA -0.501 61.922 62.300 0.206 0.000 0.913 178 V CB 1.408 33.356 31.823 0.208 0.000 0.983 178 V HN 0.382 nan 8.190 nan 0.000 0.460 179 L N 3.586 124.886 121.223 0.129 0.000 2.316 179 L HA 0.258 4.598 4.340 -0.001 0.000 0.207 179 L C 0.819 177.733 176.870 0.074 0.000 1.070 179 L CA 0.641 55.528 54.840 0.079 0.000 0.820 179 L CB 0.541 42.630 42.059 0.050 0.000 0.992 179 L HN 0.879 nan 8.230 nan 0.000 0.466 180 C N -1.554 117.802 119.300 0.093 0.000 3.295 180 C HA 0.677 5.136 4.460 -0.001 0.000 0.341 180 C C -0.781 174.277 174.990 0.113 0.000 1.418 180 C CA -1.491 57.580 59.018 0.088 0.000 1.240 180 C CB 0.858 28.622 27.740 0.041 0.000 1.562 180 C HN 0.235 nan 8.230 nan 0.000 0.457 181 I N -0.185 120.453 120.570 0.114 0.000 3.170 181 I HA 0.990 5.159 4.170 -0.001 0.000 0.312 181 I C 0.045 176.190 176.117 0.047 0.000 1.085 181 I CA -0.802 60.559 61.300 0.101 0.000 0.999 181 I CB 1.557 39.647 38.000 0.150 0.000 1.233 181 I HN 1.265 nan 8.210 nan 0.000 0.467 182 G N 0.156 108.970 108.800 0.024 0.000 2.470 182 G HA2 0.734 4.693 3.960 -0.001 0.000 0.320 182 G HA3 0.734 4.693 3.960 -0.001 0.000 0.320 182 G C -0.866 173.995 174.900 -0.065 0.000 1.245 182 G CA -0.691 44.391 45.100 -0.029 0.000 0.935 182 G HN 1.088 nan 8.290 nan 0.000 0.476 183 G N -0.367 108.295 108.800 -0.230 0.000 2.667 183 G HA2 0.501 4.460 3.960 -0.001 0.000 0.298 183 G HA3 0.501 4.460 3.960 -0.001 0.000 0.298 183 G C 0.417 175.107 174.900 -0.349 0.000 1.377 183 G CA 0.180 45.075 45.100 -0.341 0.000 0.964 183 G HN 1.093 nan 8.290 nan 0.000 0.493 184 S N -0.776 114.843 115.700 -0.134 0.000 2.539 184 S HA 0.019 4.488 4.470 -0.001 0.000 0.221 184 S C 1.369 175.945 174.600 -0.039 0.000 0.987 184 S CA 0.258 58.404 58.200 -0.088 0.000 0.929 184 S CB -0.320 62.884 63.200 0.006 0.000 0.832 184 S HN 0.939 nan 8.310 nan 0.000 0.492 185 W N 1.256 122.528 121.300 -0.047 0.000 2.678 185 W HA 0.378 5.037 4.660 -0.002 0.000 0.256 185 W C 0.728 177.217 176.519 -0.050 0.000 1.280 185 W CA -0.187 57.125 57.345 -0.055 0.000 1.345 185 W CB -0.548 28.864 29.460 -0.081 0.000 1.118 185 W HN 0.149 nan 8.180 nan 0.000 0.629 186 L N 1.002 121.959 121.223 -0.443 0.000 2.217 186 L HA -0.007 4.332 4.340 -0.001 0.000 0.211 186 L C 0.939 177.753 176.870 -0.094 0.000 1.107 186 L CA 0.993 55.669 54.840 -0.274 0.000 0.783 186 L CB -0.656 41.169 42.059 -0.391 0.000 0.919 186 L HN -0.050 nan 8.230 nan 0.000 0.442 187 V N -0.095 119.769 119.914 -0.084 0.000 2.361 187 V HA 0.287 4.406 4.120 -0.001 0.000 0.252 187 V C -2.228 173.850 176.094 -0.026 0.000 0.986 187 V CA -1.469 60.806 62.300 -0.042 0.000 1.033 187 V CB 0.100 31.899 31.823 -0.040 0.000 1.282 187 V HN 0.053 nan 8.190 nan 0.000 0.514 188 P HA 0.109 nan 4.420 nan 0.000 0.265 188 P C 1.075 178.357 177.300 -0.030 0.000 1.187 188 P CA 0.516 63.616 63.100 -0.000 0.000 0.766 188 P CB 1.087 32.794 31.700 0.012 0.000 0.820 189 A N 4.154 126.961 122.820 -0.022 0.000 1.841 189 A HA -0.235 4.084 4.320 -0.001 0.000 0.216 189 A C 1.921 179.471 177.584 -0.057 0.000 1.199 189 A CA 2.108 54.125 52.037 -0.034 0.000 0.621 189 A CB -1.440 17.551 19.000 -0.016 0.000 0.835 189 A HN 0.702 nan 8.150 nan 0.000 0.445 190 D N 0.655 121.028 120.400 -0.045 0.000 2.133 190 D HA -0.210 4.430 4.640 -0.001 0.000 0.192 190 D C 1.882 178.127 176.300 -0.091 0.000 1.001 190 D CA 2.070 56.037 54.000 -0.056 0.000 0.844 190 D CB -0.864 39.914 40.800 -0.037 0.000 0.944 190 D HN 0.441 nan 8.370 nan 0.000 0.447 191 A N 0.256 123.021 122.820 -0.093 0.000 1.969 191 A HA -0.024 4.295 4.320 -0.001 0.000 0.218 191 A C 2.319 179.764 177.584 -0.232 0.000 1.169 191 A CA 1.279 53.237 52.037 -0.133 0.000 0.635 191 A CB -0.679 18.265 19.000 -0.093 0.000 0.810 191 A HN 0.297 nan 8.150 nan 0.000 0.445 192 L N -0.096 120.996 121.223 -0.219 0.000 2.270 192 L HA 0.057 4.396 4.340 -0.001 0.000 0.210 192 L C 1.486 178.093 176.870 -0.438 0.000 1.104 192 L CA 1.503 56.148 54.840 -0.326 0.000 0.804 192 L CB -0.308 41.645 42.059 -0.176 0.000 0.937 192 L HN 0.456 nan 8.230 nan 0.000 0.450 193 E N -0.882 119.164 120.200 -0.258 0.000 2.445 193 E HA 0.181 4.530 4.350 -0.001 0.000 0.189 193 E C 1.100 177.595 176.600 -0.175 0.000 1.069 193 E CA 0.458 56.745 56.400 -0.187 0.000 0.871 193 E CB 0.186 29.840 29.700 -0.078 0.000 0.991 193 E HN 0.507 nan 8.360 nan 0.000 0.481 194 A N -0.135 122.534 122.820 -0.252 0.000 2.600 194 A HA 0.448 4.768 4.320 -0.001 0.000 0.252 194 A C 1.483 178.916 177.584 -0.253 0.000 1.200 194 A CA 0.222 52.147 52.037 -0.187 0.000 0.981 194 A CB 0.279 19.195 19.000 -0.141 0.000 1.207 194 A HN 0.242 nan 8.150 nan 0.000 0.577 195 G N 0.340 108.857 108.800 -0.472 0.000 2.166 195 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.260 195 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.260 195 G C 0.092 174.571 174.900 -0.701 0.000 0.986 195 G CA 0.489 45.207 45.100 -0.637 0.000 0.683 195 G HN 0.521 nan 8.290 nan 0.000 0.527 196 D N -0.041 120.057 120.400 -0.504 0.000 2.600 196 D HA 0.298 4.938 4.640 -0.001 0.000 0.226 196 D C 1.331 177.454 176.300 -0.295 0.000 1.119 196 D CA -0.468 53.358 54.000 -0.289 0.000 1.051 196 D CB -0.537 40.159 40.800 -0.174 0.000 1.106 196 D HN 0.506 nan 8.370 nan 0.000 0.491 197 Y N 0.302 120.586 120.300 -0.026 0.000 2.314 197 Y HA -0.103 4.446 4.550 -0.002 0.000 0.293 197 Y C 2.082 177.978 175.900 -0.007 0.000 1.129 197 Y CA 0.446 58.535 58.100 -0.017 0.000 1.201 197 Y CB 0.186 38.642 38.460 -0.007 0.000 0.999 197 Y HN 0.217 nan 8.280 nan 0.000 0.541 198 D N 0.187 120.662 120.400 0.126 0.000 2.182 198 D HA -0.189 4.450 4.640 -0.001 0.000 0.201 198 D C 2.092 178.423 176.300 0.050 0.000 0.986 198 D CA 1.048 55.095 54.000 0.078 0.000 0.847 198 D CB -0.270 40.562 40.800 0.055 0.000 0.942 198 D HN 0.332 nan 8.370 nan 0.000 0.467 199 R N 0.566 121.081 120.500 0.024 0.000 2.075 199 R HA -0.059 4.280 4.340 -0.001 0.000 0.232 199 R C 2.471 178.789 176.300 0.029 0.000 1.126 199 R CA 0.632 56.740 56.100 0.014 0.000 0.963 199 R CB -0.175 30.115 30.300 -0.017 0.000 0.858 199 R HN 0.132 nan 8.270 nan 0.000 0.435 200 I N 0.225 120.814 120.570 0.031 0.000 2.142 200 I HA -0.281 3.888 4.170 -0.001 0.000 0.240 200 I C 2.148 178.295 176.117 0.050 0.000 1.078 200 I CA 1.708 63.032 61.300 0.041 0.000 1.343 200 I CB -0.528 37.512 38.000 0.067 0.000 1.046 200 I HN 0.240 nan 8.210 nan 0.000 0.405 201 T N 0.354 114.945 114.554 0.063 0.000 2.665 201 T HA -0.273 4.076 4.350 -0.001 0.000 0.268 201 T C 1.959 176.690 174.700 0.051 0.000 1.035 201 T CA 1.698 63.830 62.100 0.053 0.000 1.151 201 T CB -0.222 68.678 68.868 0.054 0.000 0.862 201 T HN 0.210 nan 8.240 nan 0.000 0.438 202 K N 0.348 120.779 120.400 0.053 0.000 2.097 202 K HA 0.066 4.385 4.320 -0.001 0.000 0.206 202 K C 2.131 178.776 176.600 0.074 0.000 1.049 202 K CA 0.885 57.205 56.287 0.056 0.000 0.933 202 K CB -0.274 32.255 32.500 0.048 0.000 0.717 202 K HN 0.270 nan 8.250 nan 0.000 0.442 203 L N -0.235 121.037 121.223 0.081 0.000 2.083 203 L HA -0.167 4.172 4.340 -0.001 0.000 0.209 203 L C 2.396 179.341 176.870 0.125 0.000 1.083 203 L CA 1.139 56.056 54.840 0.128 0.000 0.752 203 L CB -0.437 41.701 42.059 0.133 0.000 0.899 203 L HN 0.252 nan 8.230 nan 0.000 0.433 204 A N 0.082 122.942 122.820 0.065 0.000 1.873 204 A HA -0.191 4.128 4.320 -0.001 0.000 0.215 204 A C 2.375 180.006 177.584 0.078 0.000 1.186 204 A CA 1.355 53.418 52.037 0.043 0.000 0.616 204 A CB -0.430 18.581 19.000 0.018 0.000 0.823 204 A HN 0.275 nan 8.150 nan 0.000 0.442 205 R N -0.346 120.198 120.500 0.074 0.000 2.083 205 R HA -0.163 4.176 4.340 -0.001 0.000 0.237 205 R C 2.180 178.543 176.300 0.105 0.000 1.137 205 R CA 1.827 57.974 56.100 0.077 0.000 0.951 205 R CB -0.355 29.982 30.300 0.061 0.000 0.851 205 R HN 0.683 nan 8.270 nan 0.000 0.434 206 E N 0.161 120.432 120.200 0.119 0.000 2.110 206 E HA -0.183 4.166 4.350 -0.001 0.000 0.193 206 E C 2.006 178.737 176.600 0.218 0.000 0.988 206 E CA 1.198 57.683 56.400 0.143 0.000 0.804 206 E CB -0.103 29.674 29.700 0.128 0.000 0.745 206 E HN 0.381 nan 8.360 nan 0.000 0.458 207 A N 0.710 123.685 122.820 0.258 0.000 1.902 207 A HA -0.158 4.161 4.320 -0.001 0.000 0.217 207 A C 2.481 180.280 177.584 0.359 0.000 1.181 207 A CA 1.266 53.525 52.037 0.369 0.000 0.623 207 A CB -0.650 18.509 19.000 0.265 0.000 0.818 207 A HN 0.132 nan 8.150 nan 0.000 0.443 208 V N 0.156 120.196 119.914 0.211 0.000 2.307 208 V HA -0.176 3.943 4.120 -0.001 0.000 0.245 208 V C 2.581 178.760 176.094 0.142 0.000 1.045 208 V CA 2.067 64.462 62.300 0.158 0.000 1.024 208 V CB -0.655 31.225 31.823 0.096 0.000 0.651 208 V HN 0.504 nan 8.190 nan 0.000 0.449 209 E N 0.668 120.948 120.200 0.132 0.000 2.072 209 E HA -0.113 4.236 4.350 -0.001 0.000 0.191 209 E C 2.311 178.979 176.600 0.113 0.000 0.985 209 E CA 1.342 57.803 56.400 0.101 0.000 0.801 209 E CB -0.722 29.029 29.700 0.086 0.000 0.750 209 E HN 0.595 nan 8.360 nan 0.000 0.452 210 G N 0.617 109.529 108.800 0.187 0.000 2.625 210 G HA2 -0.083 3.876 3.960 -0.001 0.000 0.214 210 G HA3 -0.083 3.876 3.960 -0.001 0.000 0.214 210 G C 1.497 176.437 174.900 0.066 0.000 1.132 210 G CA 0.839 46.062 45.100 0.206 0.000 0.782 210 G HN 0.340 nan 8.290 nan 0.000 0.538 211 A N 0.067 122.921 122.820 0.056 0.000 2.044 211 A HA 0.318 4.637 4.320 -0.001 0.000 0.213 211 A C 1.280 178.830 177.584 -0.056 0.000 1.169 211 A CA 0.106 52.081 52.037 -0.104 0.000 0.724 211 A CB 0.123 19.138 19.000 0.026 0.000 0.840 211 A HN 0.299 nan 8.150 nan 0.000 0.463 212 K N 0.794 121.194 120.400 0.001 0.000 2.412 212 K HA 0.260 4.579 4.320 -0.001 0.000 0.284 212 K C -0.140 176.453 176.600 -0.011 0.000 1.046 212 K CA -0.355 55.933 56.287 0.002 0.000 0.999 212 K CB 0.665 33.178 32.500 0.020 0.000 0.941 212 K HN 0.323 nan 8.250 nan 0.000 0.474 213 L N 0.000 121.213 121.223 -0.016 0.000 2.949 213 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 213 L CA 0.000 54.830 54.840 -0.017 0.000 0.813 213 L CB 0.000 42.049 42.059 -0.016 0.000 0.961 213 L HN 0.000 nan 8.230 nan 0.000 0.502