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 3dp6_1_A DATA FIRST_RESID 4 DATA SEQUENCE KTVVVTTILE SPYVMMKKNH EMLEGNERYE GYCVDLAAEI AKHCGFKYKL DATA SEQUENCE TIVGDGKYGA RDADTKIWNG MVGELVYGKA DIAIAPLTIT LVREEVIDFS DATA SEQUENCE KPFMSLGISI MIKKGTPIES AEDLSKQTEI AYGTLDSGST KEFFRRSKIA DATA SEQUENCE VFDKMWTYMR SAEPSVFVRT TAEGVARVRK SKGKYAYLLE STMNEYIEQR DATA SEQUENCE KPcDTMKVGG NLDSKGYGIA TPKGSSLGNA VNLAVLKLNE QGLLDKLKNK DATA SEQUENCE WWYDKGEc 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.611 176.600 0.019 0.000 0.988 4 K CA 0.000 56.291 56.287 0.006 0.000 0.838 4 K CB 0.000 32.511 32.500 0.018 0.000 1.064 5 T N 2.247 116.815 114.554 0.023 0.000 2.814 5 T HA 0.258 4.604 4.350 -0.006 0.000 0.297 5 T C -0.342 174.368 174.700 0.017 0.000 0.956 5 T CA -0.206 61.923 62.100 0.048 0.000 1.123 5 T CB 1.232 70.121 68.868 0.035 0.000 0.902 5 T HN 0.029 nan 8.240 nan 0.000 0.528 6 V N 5.301 125.228 119.914 0.023 0.000 2.470 6 V HA 0.106 4.222 4.120 -0.006 0.000 0.276 6 V C 0.494 176.590 176.094 0.004 0.000 1.040 6 V CA -0.479 61.760 62.300 -0.101 0.000 1.008 6 V CB 0.988 32.538 31.823 -0.455 0.000 0.990 6 V HN 0.638 nan 8.190 nan 0.000 0.477 7 V N 6.791 126.683 119.914 -0.036 0.000 2.408 7 V HA 0.207 4.323 4.120 -0.006 0.000 0.267 7 V C 0.162 176.247 176.094 -0.015 0.000 1.047 7 V CA -0.223 62.075 62.300 -0.004 0.000 0.937 7 V CB 1.363 33.174 31.823 -0.020 0.000 0.999 7 V HN 0.618 nan 8.190 nan 0.000 0.472 8 V N 4.516 124.451 119.914 0.035 0.000 2.394 8 V HA 0.364 4.480 4.120 -0.006 0.000 0.282 8 V C 0.441 176.518 176.094 -0.029 0.000 1.031 8 V CA -0.231 62.075 62.300 0.009 0.000 0.881 8 V CB 1.753 33.621 31.823 0.075 0.000 0.982 8 V HN 0.898 nan 8.190 nan 0.000 0.451 9 T N 3.725 118.242 114.554 -0.061 0.000 2.829 9 T HA 0.622 4.969 4.350 -0.006 0.000 0.282 9 T C -0.259 174.376 174.700 -0.109 0.000 0.990 9 T CA 0.033 62.083 62.100 -0.083 0.000 1.028 9 T CB 1.337 70.158 68.868 -0.079 0.000 0.951 9 T HN 0.923 nan 8.240 nan 0.000 0.460 10 T N 3.454 117.919 114.554 -0.148 0.000 2.681 10 T HA 0.687 5.033 4.350 -0.006 0.000 0.296 10 T C -1.677 172.891 174.700 -0.219 0.000 1.157 10 T CA -0.678 61.315 62.100 -0.178 0.000 1.025 10 T CB 1.199 69.960 68.868 -0.178 0.000 1.441 10 T HN 0.685 nan 8.240 nan 0.000 0.504 11 I N 1.366 121.790 120.570 -0.242 0.000 2.730 11 I HA 0.539 4.705 4.170 -0.006 0.000 0.298 11 I C -1.065 174.943 176.117 -0.181 0.000 1.089 11 I CA -1.325 59.821 61.300 -0.257 0.000 1.041 11 I CB 1.739 39.475 38.000 -0.441 0.000 1.235 11 I HN 0.582 nan 8.210 nan 0.000 0.423 12 L N 6.013 127.155 121.223 -0.134 0.000 2.462 12 L HA 0.256 4.593 4.340 -0.006 0.000 0.283 12 L C -0.646 176.207 176.870 -0.028 0.000 1.166 12 L CA 0.355 55.151 54.840 -0.074 0.000 0.964 12 L CB -0.290 41.743 42.059 -0.044 0.000 1.294 12 L HN 0.473 nan 8.230 nan 0.000 0.449 13 E N 1.932 122.130 120.200 -0.003 0.000 2.281 13 E HA 0.291 4.638 4.350 -0.006 0.000 0.266 13 E C -1.016 175.613 176.600 0.048 0.000 0.893 13 E CA -0.379 56.068 56.400 0.078 0.000 0.798 13 E CB 1.487 31.275 29.700 0.147 0.000 1.245 13 E HN 0.308 nan 8.360 nan 0.000 0.410 14 S N 5.730 121.404 115.700 -0.044 0.000 2.565 14 S HA 0.274 4.741 4.470 -0.006 0.000 0.276 14 S C -1.877 172.252 174.600 -0.783 0.000 1.326 14 S CA -0.858 57.151 58.200 -0.318 0.000 1.045 14 S CB 0.979 64.095 63.200 -0.139 0.000 0.918 14 S HN 0.518 nan 8.310 nan 0.000 0.505 15 P HA 0.194 nan 4.420 nan 0.000 0.259 15 P C -0.047 176.747 177.300 -0.843 0.000 1.530 15 P CA -0.072 62.379 63.100 -1.082 0.000 1.022 15 P CB -0.021 30.912 31.700 -1.278 0.000 1.514 16 Y N 0.231 120.278 120.300 -0.422 0.000 2.133 16 Y HA -0.027 4.519 4.550 -0.006 0.000 0.287 16 Y C 1.435 177.167 175.900 -0.280 0.000 1.134 16 Y CA 1.141 59.099 58.100 -0.237 0.000 1.133 16 Y CB -0.278 38.119 38.460 -0.104 0.000 0.987 16 Y HN -0.230 nan 8.280 nan 0.000 0.502 17 V N 1.047 120.906 119.914 -0.092 0.000 2.612 17 V HA 0.372 4.489 4.120 -0.006 0.000 0.301 17 V C -0.632 175.406 176.094 -0.093 0.000 1.059 17 V CA -0.950 61.275 62.300 -0.124 0.000 0.886 17 V CB 1.798 33.539 31.823 -0.136 0.000 1.007 17 V HN 0.077 nan 8.190 nan 0.000 0.426 18 M N 4.499 124.066 119.600 -0.055 0.000 2.593 18 M HA 0.647 5.123 4.480 -0.006 0.000 0.290 18 M C -1.014 175.335 176.300 0.081 0.000 1.244 18 M CA -0.779 54.521 55.300 -0.000 0.000 0.857 18 M CB 2.479 35.062 32.600 -0.027 0.000 1.738 18 M HN 0.340 nan 8.290 nan 0.000 0.461 19 M N 1.872 121.498 119.600 0.044 0.000 2.200 19 M HA 0.319 4.796 4.480 -0.006 0.000 0.355 19 M C -0.226 176.103 176.300 0.049 0.000 1.283 19 M CA 0.110 55.391 55.300 -0.032 0.000 1.124 19 M CB 0.090 32.543 32.600 -0.246 0.000 1.625 19 M HN 0.535 nan 8.290 nan 0.000 0.463 20 K N 2.033 122.475 120.400 0.070 0.000 2.319 20 K HA -0.002 4.315 4.320 -0.006 0.000 0.265 20 K C 1.238 177.936 176.600 0.163 0.000 1.000 20 K CA -0.113 56.241 56.287 0.112 0.000 0.943 20 K CB 0.947 33.498 32.500 0.086 0.000 0.950 20 K HN 0.561 nan 8.250 nan 0.000 0.485 21 K N 1.168 121.638 120.400 0.118 0.000 2.103 21 K HA -0.237 4.080 4.320 -0.006 0.000 0.207 21 K C 0.633 177.264 176.600 0.052 0.000 1.048 21 K CA 2.174 58.520 56.287 0.098 0.000 0.930 21 K CB -0.337 32.201 32.500 0.064 0.000 0.716 21 K HN 0.701 nan 8.250 nan 0.000 0.444 22 N N 0.373 119.085 118.700 0.021 0.000 2.380 22 N HA 0.051 4.788 4.740 -0.006 0.000 0.255 22 N C 0.865 176.319 175.510 -0.093 0.000 1.158 22 N CA -0.337 52.678 53.050 -0.057 0.000 0.878 22 N CB -0.023 38.444 38.487 -0.033 0.000 1.138 22 N HN 0.401 nan 8.380 nan 0.000 0.509 23 H N 0.121 119.160 119.070 -0.052 0.000 2.422 23 H HA -0.047 4.506 4.556 -0.006 0.000 0.298 23 H C 1.210 176.484 175.328 -0.090 0.000 1.098 23 H CA 1.336 57.324 56.048 -0.100 0.000 1.315 23 H CB -0.085 29.592 29.762 -0.142 0.000 1.382 23 H HN 0.385 nan 8.280 nan 0.000 0.523 24 E N 0.098 119.908 120.200 -0.650 0.000 2.265 24 E HA -0.099 4.248 4.350 -0.006 0.000 0.196 24 E C 0.966 177.469 176.600 -0.162 0.000 0.996 24 E CA 0.868 57.047 56.400 -0.367 0.000 0.832 24 E CB 0.038 29.511 29.700 -0.380 0.000 0.756 24 E HN 0.534 nan 8.360 nan 0.000 0.491 25 M N 0.379 119.896 119.600 -0.137 0.000 2.383 25 M HA 0.233 4.709 4.480 -0.006 0.000 0.247 25 M C 0.281 176.547 176.300 -0.056 0.000 1.117 25 M CA 0.229 55.482 55.300 -0.079 0.000 0.995 25 M CB -0.051 32.509 32.600 -0.067 0.000 1.480 25 M HN -0.035 nan 8.290 nan 0.000 0.485 26 L N -0.385 120.804 121.223 -0.057 0.000 2.304 26 L HA 0.516 4.852 4.340 -0.006 0.000 0.268 26 L C 0.336 177.177 176.870 -0.048 0.000 1.010 26 L CA -0.795 54.019 54.840 -0.045 0.000 0.813 26 L CB 1.571 43.605 42.059 -0.043 0.000 1.315 26 L HN -0.027 nan 8.230 nan 0.000 0.445 27 E N 0.047 120.220 120.200 -0.045 0.000 2.256 27 E HA 0.429 4.775 4.350 -0.006 0.000 0.267 27 E C 0.190 176.763 176.600 -0.045 0.000 0.892 27 E CA 0.131 56.507 56.400 -0.041 0.000 0.775 27 E CB 2.045 31.728 29.700 -0.028 0.000 1.207 27 E HN 0.738 nan 8.360 nan 0.000 0.420 28 G N 3.602 112.383 108.800 -0.032 0.000 2.672 28 G HA2 -0.427 3.529 3.960 -0.006 0.000 0.324 28 G HA3 -0.427 3.529 3.960 -0.006 0.000 0.324 28 G C 0.878 175.790 174.900 0.020 0.000 1.286 28 G CA 0.758 45.856 45.100 -0.003 0.000 1.004 28 G HN 0.595 nan 8.290 nan 0.000 0.548 29 N N 1.561 120.282 118.700 0.034 0.000 2.364 29 N HA -0.036 4.700 4.740 -0.006 0.000 0.183 29 N C 1.880 177.447 175.510 0.095 0.000 1.022 29 N CA 1.397 54.520 53.050 0.121 0.000 0.883 29 N CB -0.227 38.254 38.487 -0.010 0.000 0.965 29 N HN 0.600 nan 8.380 nan 0.000 0.438 30 E N 0.619 120.820 120.200 0.001 0.000 2.478 30 E HA -0.044 4.302 4.350 -0.006 0.000 0.198 30 E C 1.480 178.035 176.600 -0.076 0.000 1.046 30 E CA 0.205 56.599 56.400 -0.009 0.000 0.870 30 E CB -0.026 29.665 29.700 -0.015 0.000 0.818 30 E HN 0.431 nan 8.360 nan 0.000 0.527 31 R N -0.365 119.987 120.500 -0.247 0.000 2.235 31 R HA -0.020 4.316 4.340 -0.006 0.000 0.213 31 R C 0.186 176.173 176.300 -0.523 0.000 1.059 31 R CA 0.612 56.446 56.100 -0.443 0.000 0.997 31 R CB 0.141 29.982 30.300 -0.765 0.000 0.884 31 R HN 0.105 nan 8.270 nan 0.000 0.462 32 Y N 0.288 120.604 120.300 0.026 0.000 2.528 32 Y HA 0.333 4.879 4.550 -0.006 0.000 0.335 32 Y C 0.071 175.979 175.900 0.013 0.000 1.093 32 Y CA -1.469 56.631 58.100 -0.000 0.000 1.134 32 Y CB 1.296 39.743 38.460 -0.020 0.000 1.253 32 Y HN -0.021 nan 8.280 nan 0.000 0.478 33 E N -0.082 120.205 120.200 0.144 0.000 2.413 33 E HA 0.820 5.167 4.350 -0.006 0.000 0.277 33 E C -0.753 175.687 176.600 -0.268 0.000 0.958 33 E CA -1.236 55.197 56.400 0.055 0.000 0.779 33 E CB 2.611 32.428 29.700 0.194 0.000 1.278 33 E HN 0.947 nan 8.360 nan 0.000 0.456 34 G N 0.086 108.446 108.800 -0.734 0.000 2.351 34 G HA2 -0.127 3.829 3.960 -0.006 0.000 0.353 34 G HA3 -0.127 3.829 3.960 -0.006 0.000 0.353 34 G C -0.590 173.531 174.900 -1.299 0.000 1.358 34 G CA -0.324 43.827 45.100 -1.581 0.000 0.995 34 G HN 0.621 nan 8.290 nan 0.000 0.611 35 Y N -0.067 119.351 120.300 -1.470 0.000 2.114 35 Y HA -0.157 4.390 4.550 -0.006 0.000 0.282 35 Y C 2.973 178.769 175.900 -0.172 0.000 1.165 35 Y CA 3.146 60.907 58.100 -0.564 0.000 1.148 35 Y CB -0.433 37.940 38.460 -0.146 0.000 0.972 35 Y HN 0.560 nan 8.280 nan 0.000 0.504 36 C N -1.009 118.374 119.300 0.140 0.000 2.448 36 C HA -0.051 4.405 4.460 -0.006 0.000 0.280 36 C C 2.754 177.694 174.990 -0.083 0.000 1.398 36 C CA 0.782 59.836 59.018 0.061 0.000 1.774 36 C CB -1.141 26.670 27.740 0.119 0.000 1.888 36 C HN 0.508 nan 8.230 nan 0.000 0.519 37 V N 0.986 120.840 119.914 -0.101 0.000 2.379 37 V HA -0.152 3.965 4.120 -0.006 0.000 0.245 37 V C 2.095 178.182 176.094 -0.011 0.000 1.044 37 V CA 2.060 64.343 62.300 -0.028 0.000 1.036 37 V CB -0.585 31.239 31.823 0.002 0.000 0.664 37 V HN 0.434 nan 8.190 nan 0.000 0.453 38 D N -0.006 120.374 120.400 -0.035 0.000 2.117 38 D HA -0.133 4.504 4.640 -0.006 0.000 0.198 38 D C 1.943 178.183 176.300 -0.099 0.000 0.982 38 D CA 1.064 55.067 54.000 0.005 0.000 0.828 38 D CB -0.277 40.585 40.800 0.103 0.000 0.967 38 D HN 0.319 nan 8.370 nan 0.000 0.464 39 L N 0.892 121.982 121.223 -0.222 0.000 2.046 39 L HA -0.044 4.292 4.340 -0.006 0.000 0.208 39 L C 2.090 178.823 176.870 -0.229 0.000 1.077 39 L CA 1.641 56.319 54.840 -0.271 0.000 0.747 39 L CB -0.768 41.047 42.059 -0.405 0.000 0.896 39 L HN -0.030 nan 8.230 nan 0.000 0.432 40 A N -0.424 122.263 122.820 -0.222 0.000 1.908 40 A HA -0.144 4.172 4.320 -0.006 0.000 0.218 40 A C 2.461 179.770 177.584 -0.458 0.000 1.181 40 A CA 1.892 53.733 52.037 -0.327 0.000 0.627 40 A CB -1.189 17.643 19.000 -0.280 0.000 0.818 40 A HN 0.572 nan 8.150 nan 0.000 0.445 41 A N -0.676 122.017 122.820 -0.210 0.000 1.933 41 A HA -0.146 4.171 4.320 -0.006 0.000 0.218 41 A C 1.994 179.505 177.584 -0.123 0.000 1.175 41 A CA 1.689 53.682 52.037 -0.074 0.000 0.628 41 A CB -0.371 18.683 19.000 0.091 0.000 0.814 41 A HN 0.479 nan 8.150 nan 0.000 0.444 42 E N -0.182 119.959 120.200 -0.098 0.000 2.072 42 E HA -0.101 4.245 4.350 -0.006 0.000 0.190 42 E C 2.067 178.661 176.600 -0.011 0.000 0.982 42 E CA 0.715 57.111 56.400 -0.006 0.000 0.803 42 E CB -0.307 29.395 29.700 0.004 0.000 0.755 42 E HN 0.524 nan 8.360 nan 0.000 0.453 43 I N 1.266 121.745 120.570 -0.152 0.000 2.179 43 I HA -0.226 3.940 4.170 -0.006 0.000 0.242 43 I C 2.436 178.325 176.117 -0.381 0.000 1.088 43 I CA 1.102 62.301 61.300 -0.168 0.000 1.357 43 I CB -1.430 36.485 38.000 -0.142 0.000 1.051 43 I HN -0.055 nan 8.210 nan 0.000 0.409 44 A N 0.641 123.054 122.820 -0.678 0.000 1.902 44 A HA -0.256 4.061 4.320 -0.006 0.000 0.217 44 A C 2.474 179.641 177.584 -0.695 0.000 1.181 44 A CA 1.948 53.224 52.037 -1.268 0.000 0.623 44 A CB -0.598 17.828 19.000 -0.956 0.000 0.818 44 A HN 0.402 nan 8.150 nan 0.000 0.443 45 K N -1.199 118.989 120.400 -0.353 0.000 2.026 45 K HA -0.215 4.102 4.320 -0.006 0.000 0.208 45 K C 1.903 178.321 176.600 -0.303 0.000 1.048 45 K CA 1.619 57.747 56.287 -0.266 0.000 0.929 45 K CB -0.342 32.023 32.500 -0.226 0.000 0.713 45 K HN 0.672 nan 8.250 nan 0.000 0.439 46 H N -0.873 118.086 119.070 -0.186 0.000 2.462 46 H HA -0.026 4.526 4.556 -0.006 0.000 0.292 46 H C 1.877 177.142 175.328 -0.104 0.000 1.049 46 H CA 1.202 57.179 56.048 -0.118 0.000 1.334 46 H CB 0.186 29.893 29.762 -0.093 0.000 1.404 46 H HN 0.322 nan 8.280 nan 0.000 0.544 47 C N -0.239 119.016 119.300 -0.076 0.000 2.799 47 C HA 0.268 4.724 4.460 -0.006 0.000 0.267 47 C C 1.552 176.549 174.990 0.011 0.000 1.257 47 C CA 0.527 59.549 59.018 0.006 0.000 1.702 47 C CB -0.404 27.414 27.740 0.130 0.000 1.934 47 C HN 0.775 nan 8.230 nan 0.000 0.594 48 G N 1.902 110.629 108.800 -0.122 0.000 2.298 48 G HA2 -0.218 3.738 3.960 -0.006 0.000 0.287 48 G HA3 -0.218 3.738 3.960 -0.006 0.000 0.287 48 G C -0.373 174.573 174.900 0.076 0.000 1.075 48 G CA 0.519 45.594 45.100 -0.043 0.000 0.960 48 G HN 0.779 nan 8.290 nan 0.000 0.502 49 F N -1.816 118.158 119.950 0.040 0.000 2.599 49 F HA 0.890 5.414 4.527 -0.006 0.000 0.311 49 F C -0.345 175.531 175.800 0.126 0.000 1.076 49 F CA -2.588 55.449 58.000 0.061 0.000 0.937 49 F CB 1.166 40.194 39.000 0.046 0.000 1.282 49 F HN -0.072 nan 8.300 nan 0.000 0.460 50 K N 1.995 122.661 120.400 0.444 0.000 2.118 50 K HA 0.410 4.726 4.320 -0.006 0.000 0.267 50 K C -1.175 175.735 176.600 0.517 0.000 0.991 50 K CA -0.361 56.131 56.287 0.341 0.000 0.916 50 K CB 1.631 34.221 32.500 0.149 0.000 1.041 50 K HN 0.922 nan 8.250 nan 0.000 0.455 51 Y N -1.886 118.546 120.300 0.220 0.000 2.625 51 Y HA 0.586 5.133 4.550 -0.006 0.000 0.338 51 Y C -1.038 174.926 175.900 0.106 0.000 1.123 51 Y CA -1.420 56.798 58.100 0.196 0.000 1.046 51 Y CB 1.498 40.151 38.460 0.322 0.000 1.299 51 Y HN 0.438 nan 8.280 nan 0.000 0.464 52 K N 2.723 123.200 120.400 0.128 0.000 2.545 52 K HA 0.538 4.854 4.320 -0.006 0.000 0.252 52 K C -1.906 174.770 176.600 0.126 0.000 0.948 52 K CA -0.555 55.750 56.287 0.030 0.000 0.827 52 K CB 1.217 33.729 32.500 0.020 0.000 1.128 52 K HN 0.895 nan 8.250 nan 0.000 0.429 53 L N 3.843 125.144 121.223 0.131 0.000 2.367 53 L HA 0.305 4.642 4.340 -0.006 0.000 0.275 53 L C 0.214 177.084 176.870 -0.000 0.000 1.129 53 L CA -0.131 54.755 54.840 0.077 0.000 0.839 53 L CB 1.123 43.209 42.059 0.046 0.000 1.133 53 L HN 0.778 nan 8.230 nan 0.000 0.453 54 T N 0.752 115.265 114.554 -0.068 0.000 2.916 54 T HA 0.555 4.901 4.350 -0.006 0.000 0.298 54 T C -0.451 174.167 174.700 -0.138 0.000 1.031 54 T CA -0.869 61.191 62.100 -0.066 0.000 0.993 54 T CB 1.710 70.564 68.868 -0.022 0.000 1.045 54 T HN 0.142 nan 8.240 nan 0.000 0.454 55 I N 3.186 123.676 120.570 -0.133 0.000 2.395 55 I HA 0.221 4.388 4.170 -0.006 0.000 0.289 55 I C 1.096 177.157 176.117 -0.092 0.000 1.023 55 I CA -1.064 60.147 61.300 -0.148 0.000 1.350 55 I CB 1.183 39.112 38.000 -0.118 0.000 1.409 55 I HN 0.683 nan 8.210 nan 0.000 0.507 56 V N 7.739 127.588 119.914 -0.108 0.000 2.584 56 V HA 0.019 4.135 4.120 -0.006 0.000 0.303 56 V C 1.639 177.702 176.094 -0.051 0.000 1.035 56 V CA 0.936 63.189 62.300 -0.079 0.000 1.172 56 V CB 0.861 32.620 31.823 -0.107 0.000 0.896 56 V HN 1.044 nan 8.190 nan 0.000 0.486 57 G N 5.214 113.998 108.800 -0.026 0.000 2.476 57 G HA2 -0.282 3.674 3.960 -0.006 0.000 0.218 57 G HA3 -0.282 3.674 3.960 -0.006 0.000 0.218 57 G C 0.888 175.784 174.900 -0.008 0.000 1.164 57 G CA 1.009 46.102 45.100 -0.012 0.000 0.768 57 G HN 1.028 nan 8.290 nan 0.000 0.560 58 D N -0.475 119.923 120.400 -0.003 0.000 2.340 58 D HA 0.229 4.865 4.640 -0.006 0.000 0.220 58 D C 1.687 177.987 176.300 0.000 0.000 1.039 58 D CA 0.516 54.520 54.000 0.006 0.000 0.866 58 D CB -0.721 40.093 40.800 0.022 0.000 0.913 58 D HN 0.551 nan 8.370 nan 0.000 0.523 59 G N 0.277 109.061 108.800 -0.027 0.000 2.225 59 G HA2 -0.343 3.613 3.960 -0.006 0.000 0.267 59 G HA3 -0.343 3.613 3.960 -0.006 0.000 0.267 59 G C 0.043 174.913 174.900 -0.051 0.000 1.024 59 G CA 0.619 45.690 45.100 -0.048 0.000 0.784 59 G HN 0.509 nan 8.290 nan 0.000 0.507 60 K N -1.866 118.509 120.400 -0.041 0.000 2.295 60 K HA 0.620 4.936 4.320 -0.006 0.000 0.239 60 K C 0.606 177.173 176.600 -0.056 0.000 0.991 60 K CA -1.104 55.194 56.287 0.018 0.000 0.845 60 K CB 1.136 33.690 32.500 0.090 0.000 1.197 60 K HN -0.016 nan 8.250 nan 0.000 0.441 61 Y N 0.398 120.730 120.300 0.054 0.000 2.176 61 Y HA 0.105 4.652 4.550 -0.005 0.000 0.291 61 Y C 1.094 177.050 175.900 0.094 0.000 1.122 61 Y CA 1.080 59.211 58.100 0.052 0.000 1.128 61 Y CB 0.505 38.994 38.460 0.048 0.000 1.005 61 Y HN 0.783 nan 8.280 nan 0.000 0.509 62 G N -0.731 108.250 108.800 0.302 0.000 2.177 62 G HA2 0.492 4.449 3.960 -0.006 0.000 0.202 62 G HA3 0.492 4.449 3.960 -0.006 0.000 0.202 62 G C -1.730 173.406 174.900 0.394 0.000 1.581 62 G CA -0.443 44.854 45.100 0.328 0.000 0.983 62 G HN 0.432 nan 8.290 nan 0.000 0.689 63 A N 2.257 125.278 122.820 0.336 0.000 2.587 63 A HA 0.945 5.261 4.320 -0.006 0.000 0.293 63 A C -0.350 177.095 177.584 -0.232 0.000 1.087 63 A CA -0.814 51.290 52.037 0.112 0.000 0.692 63 A CB 1.857 20.878 19.000 0.035 0.000 1.291 63 A HN 1.132 nan 8.150 nan 0.000 0.407 64 R N 1.351 121.388 120.500 -0.772 0.000 2.294 64 R HA 0.285 4.622 4.340 -0.006 0.000 0.319 64 R C -0.965 175.052 176.300 -0.472 0.000 0.984 64 R CA -0.501 54.977 56.100 -1.036 0.000 0.861 64 R CB 0.822 30.091 30.300 -1.719 0.000 1.104 64 R HN 0.832 nan 8.270 nan 0.000 0.451 65 D N 3.503 123.720 120.400 -0.305 0.000 2.417 65 D HA -0.005 4.631 4.640 -0.006 0.000 0.250 65 D C 0.697 176.897 176.300 -0.166 0.000 1.166 65 D CA 0.299 54.197 54.000 -0.171 0.000 0.881 65 D CB 1.560 42.298 40.800 -0.103 0.000 1.164 65 D HN 0.709 nan 8.370 nan 0.000 0.467 66 A N 4.644 127.390 122.820 -0.122 0.000 1.972 66 A HA -0.183 4.134 4.320 -0.006 0.000 0.219 66 A C 1.666 179.210 177.584 -0.067 0.000 1.169 66 A CA 1.284 53.264 52.037 -0.094 0.000 0.635 66 A CB 0.023 18.986 19.000 -0.062 0.000 0.810 66 A HN 0.652 nan 8.150 nan 0.000 0.446 67 D N -0.871 119.495 120.400 -0.056 0.000 2.144 67 D HA -0.081 4.555 4.640 -0.006 0.000 0.207 67 D C 2.272 178.549 176.300 -0.037 0.000 0.970 67 D CA 2.117 56.095 54.000 -0.038 0.000 0.853 67 D CB -0.598 40.185 40.800 -0.028 0.000 1.007 67 D HN 0.594 nan 8.370 nan 0.000 0.469 68 T N -1.447 113.081 114.554 -0.044 0.000 3.043 68 T HA -0.008 4.339 4.350 -0.006 0.000 0.263 68 T C 0.982 175.661 174.700 -0.036 0.000 1.094 68 T CA 0.352 62.432 62.100 -0.035 0.000 1.127 68 T CB 0.258 69.106 68.868 -0.034 0.000 0.905 68 T HN -0.125 nan 8.240 nan 0.000 0.490 69 K N 0.350 120.705 120.400 -0.075 0.000 3.341 69 K HA -0.111 4.206 4.320 -0.006 0.000 0.305 69 K C -0.088 176.458 176.600 -0.089 0.000 1.270 69 K CA 0.454 56.679 56.287 -0.104 0.000 0.897 69 K CB -2.588 29.890 32.500 -0.038 0.000 1.264 69 K HN 0.583 nan 8.250 nan 0.000 0.468 70 I N 0.349 120.889 120.570 -0.050 0.000 2.472 70 I HA 0.163 4.329 4.170 -0.006 0.000 0.290 70 I C 0.612 176.760 176.117 0.052 0.000 1.016 70 I CA -0.608 60.746 61.300 0.090 0.000 1.348 70 I CB 0.492 38.516 38.000 0.040 0.000 1.417 70 I HN -0.048 nan 8.210 nan 0.000 0.521 71 W N 5.776 127.248 121.300 0.287 0.000 2.351 71 W HA 0.229 4.885 4.660 -0.007 0.000 0.311 71 W C 0.357 177.006 176.519 0.217 0.000 1.168 71 W CA -0.194 57.268 57.345 0.195 0.000 1.200 71 W CB 0.699 30.214 29.460 0.092 0.000 1.221 71 W HN 0.509 nan 8.180 nan 0.000 0.519 72 N N 1.651 120.560 118.700 0.348 0.000 2.725 72 N HA 0.793 5.530 4.740 -0.006 0.000 0.312 72 N C 0.575 176.220 175.510 0.224 0.000 1.295 72 N CA 0.038 53.227 53.050 0.232 0.000 0.914 72 N CB -0.031 38.535 38.487 0.131 0.000 1.177 72 N HN 0.685 nan 8.380 nan 0.000 0.601 73 G N -0.810 108.072 108.800 0.137 0.000 2.641 73 G HA2 -0.306 3.650 3.960 -0.006 0.000 0.254 73 G HA3 -0.306 3.650 3.960 -0.006 0.000 0.254 73 G C 0.632 175.566 174.900 0.057 0.000 1.315 73 G CA 0.479 45.630 45.100 0.086 0.000 0.907 73 G HN 0.667 nan 8.290 nan 0.000 0.572 74 M N -0.557 119.044 119.600 0.001 0.000 2.159 74 M HA -0.104 4.372 4.480 -0.006 0.000 0.263 74 M C 2.781 179.058 176.300 -0.038 0.000 1.063 74 M CA 2.009 57.286 55.300 -0.038 0.000 1.110 74 M CB -0.534 32.019 32.600 -0.080 0.000 1.374 74 M HN 0.390 nan 8.290 nan 0.000 0.411 75 V N 0.250 120.160 119.914 -0.007 0.000 2.295 75 V HA -0.209 3.907 4.120 -0.006 0.000 0.246 75 V C 2.592 178.610 176.094 -0.127 0.000 1.049 75 V CA 2.214 64.439 62.300 -0.123 0.000 1.024 75 V CB -1.717 30.036 31.823 -0.116 0.000 0.648 75 V HN 0.627 nan 8.190 nan 0.000 0.447 76 G N -0.370 108.482 108.800 0.087 0.000 2.440 76 G HA2 -0.239 3.718 3.960 -0.006 0.000 0.218 76 G HA3 -0.239 3.718 3.960 -0.006 0.000 0.218 76 G C 1.432 176.415 174.900 0.138 0.000 1.154 76 G CA 0.877 46.101 45.100 0.206 0.000 0.767 76 G HN 0.592 nan 8.290 nan 0.000 0.552 77 E N 0.091 120.337 120.200 0.077 0.000 2.153 77 E HA -0.059 4.288 4.350 -0.006 0.000 0.194 77 E C 2.530 179.110 176.600 -0.033 0.000 0.988 77 E CA 0.516 56.944 56.400 0.045 0.000 0.811 77 E CB -0.152 29.551 29.700 0.006 0.000 0.746 77 E HN 0.434 nan 8.360 nan 0.000 0.466 78 L N 0.302 121.454 121.223 -0.118 0.000 2.068 78 L HA -0.115 4.221 4.340 -0.006 0.000 0.204 78 L C 2.510 179.236 176.870 -0.240 0.000 1.076 78 L CA 0.496 55.228 54.840 -0.180 0.000 0.753 78 L CB -0.382 41.533 42.059 -0.239 0.000 0.910 78 L HN 0.000 nan 8.230 nan 0.000 0.439 79 V N -0.799 118.893 119.914 -0.369 0.000 2.332 79 V HA -0.303 3.814 4.120 -0.006 0.000 0.248 79 V C 1.813 177.578 176.094 -0.548 0.000 1.055 79 V CA 1.832 63.796 62.300 -0.559 0.000 1.038 79 V CB -0.637 30.671 31.823 -0.857 0.000 0.651 79 V HN 0.372 nan 8.190 nan 0.000 0.450 80 Y N 0.218 120.495 120.300 -0.037 0.000 2.461 80 Y HA 0.457 5.003 4.550 -0.006 0.000 0.277 80 Y C 1.805 177.688 175.900 -0.028 0.000 1.182 80 Y CA 0.099 58.189 58.100 -0.016 0.000 1.276 80 Y CB -0.315 38.151 38.460 0.009 0.000 1.087 80 Y HN 0.310 nan 8.280 nan 0.000 0.519 81 G N 0.164 108.972 108.800 0.012 0.000 2.147 81 G HA2 -0.301 3.656 3.960 -0.006 0.000 0.244 81 G HA3 -0.301 3.656 3.960 -0.006 0.000 0.244 81 G C 1.282 176.187 174.900 0.007 0.000 1.005 81 G CA 0.434 45.531 45.100 -0.005 0.000 0.713 81 G HN 0.250 nan 8.290 nan 0.000 0.515 82 K N -0.373 120.042 120.400 0.024 0.000 2.305 82 K HA 0.490 4.807 4.320 -0.006 0.000 0.199 82 K C 1.207 177.799 176.600 -0.013 0.000 1.047 82 K CA 1.262 57.559 56.287 0.017 0.000 0.976 82 K CB 0.303 32.826 32.500 0.039 0.000 0.765 82 K HN 1.140 nan 8.250 nan 0.000 0.474 83 A N 0.718 123.517 122.820 -0.036 0.000 2.498 83 A HA 0.436 4.752 4.320 -0.006 0.000 0.298 83 A C -0.487 177.046 177.584 -0.085 0.000 1.075 83 A CA -0.662 51.342 52.037 -0.056 0.000 0.714 83 A CB 1.228 20.192 19.000 -0.060 0.000 1.299 83 A HN -0.054 nan 8.150 nan 0.000 0.407 84 D N 0.039 120.378 120.400 -0.100 0.000 2.366 84 D HA 0.220 4.856 4.640 -0.006 0.000 0.205 84 D C 0.017 176.222 176.300 -0.158 0.000 1.022 84 D CA 1.066 54.985 54.000 -0.136 0.000 0.868 84 D CB 0.822 41.524 40.800 -0.164 0.000 0.953 84 D HN 0.473 nan 8.370 nan 0.000 0.514 85 I N -0.245 120.242 120.570 -0.138 0.000 2.828 85 I HA 0.401 4.567 4.170 -0.006 0.000 0.295 85 I C -2.089 173.967 176.117 -0.101 0.000 1.459 85 I CA -0.761 60.460 61.300 -0.131 0.000 1.015 85 I CB 2.059 39.975 38.000 -0.140 0.000 1.345 85 I HN -0.206 nan 8.210 nan 0.000 0.449 86 A N 7.779 130.542 122.820 -0.095 0.000 2.304 86 A HA 0.803 5.119 4.320 -0.006 0.000 0.314 86 A C -1.083 176.480 177.584 -0.035 0.000 1.187 86 A CA -0.401 51.592 52.037 -0.074 0.000 0.810 86 A CB 0.726 19.675 19.000 -0.084 0.000 1.183 86 A HN 0.554 nan 8.150 nan 0.000 0.487 87 I N 2.630 123.170 120.570 -0.050 0.000 2.464 87 I HA 0.593 4.760 4.170 -0.006 0.000 0.277 87 I C 0.229 176.313 176.117 -0.056 0.000 1.040 87 I CA 0.115 61.379 61.300 -0.059 0.000 1.153 87 I CB 1.153 39.088 38.000 -0.109 0.000 1.274 87 I HN 0.804 nan 8.210 nan 0.000 0.469 88 A N 7.449 130.273 122.820 0.007 0.000 2.536 88 A HA 0.716 5.032 4.320 -0.006 0.000 0.293 88 A C -2.798 174.738 177.584 -0.080 0.000 1.119 88 A CA -0.924 51.077 52.037 -0.059 0.000 0.654 88 A CB 1.282 20.200 19.000 -0.137 0.000 1.291 88 A HN 0.315 nan 8.150 nan 0.000 0.439 89 P HA 0.274 nan 4.420 nan 0.000 0.230 89 P C -0.835 175.959 177.300 -0.843 0.000 1.791 89 P CA 0.200 62.516 63.100 -1.307 0.000 1.020 89 P CB -0.406 30.196 31.700 -1.830 0.000 1.977 90 L N 2.179 123.245 121.223 -0.261 0.000 2.257 90 L HA 0.325 4.661 4.340 -0.006 0.000 0.290 90 L C 0.094 177.062 176.870 0.163 0.000 1.044 90 L CA 0.082 54.989 54.840 0.111 0.000 0.810 90 L CB 0.808 43.031 42.059 0.273 0.000 1.193 90 L HN -0.043 nan 8.230 nan 0.000 0.425 91 T N 6.366 121.003 114.554 0.138 0.000 2.870 91 T HA 0.311 4.657 4.350 -0.006 0.000 0.300 91 T C 0.550 175.083 174.700 -0.278 0.000 0.989 91 T CA 0.059 62.178 62.100 0.032 0.000 1.139 91 T CB 0.026 68.894 68.868 -0.000 0.000 0.920 91 T HN 0.405 nan 8.240 nan 0.000 0.537 92 I N 4.581 124.812 120.570 -0.565 0.000 2.436 92 I HA 0.192 4.358 4.170 -0.006 0.000 0.289 92 I C 1.117 176.949 176.117 -0.475 0.000 1.083 92 I CA -0.024 60.655 61.300 -1.034 0.000 1.372 92 I CB 0.040 37.563 38.000 -0.796 0.000 1.408 92 I HN 0.714 nan 8.210 nan 0.000 0.516 93 T N 2.764 117.129 114.554 -0.314 0.000 2.906 93 T HA 0.326 4.673 4.350 -0.006 0.000 0.295 93 T C 0.494 175.194 174.700 -0.001 0.000 1.075 93 T CA -0.899 61.146 62.100 -0.092 0.000 1.005 93 T CB 1.890 70.758 68.868 -0.000 0.000 1.136 93 T HN 0.348 nan 8.240 nan 0.000 0.498 94 L N 2.567 123.798 121.223 0.013 0.000 2.017 94 L HA -0.022 4.314 4.340 -0.006 0.000 0.208 94 L C 2.676 179.600 176.870 0.091 0.000 1.073 94 L CA 2.583 57.447 54.840 0.041 0.000 0.745 94 L CB -1.019 41.053 42.059 0.022 0.000 0.894 94 L HN 0.791 nan 8.230 nan 0.000 0.432 95 V N -2.413 117.577 119.914 0.126 0.000 2.490 95 V HA -0.227 3.890 4.120 -0.006 0.000 0.250 95 V C 2.562 178.808 176.094 0.254 0.000 1.061 95 V CA 1.919 64.350 62.300 0.218 0.000 1.064 95 V CB -1.056 30.928 31.823 0.267 0.000 0.670 95 V HN 0.477 nan 8.190 nan 0.000 0.461 96 R N 0.286 120.907 120.500 0.202 0.000 2.075 96 R HA -0.037 4.299 4.340 -0.006 0.000 0.226 96 R C 2.406 178.749 176.300 0.071 0.000 1.114 96 R CA 1.358 57.499 56.100 0.069 0.000 0.972 96 R CB -0.349 30.126 30.300 0.291 0.000 0.869 96 R HN 0.578 nan 8.270 nan 0.000 0.437 97 E N 1.371 121.700 120.200 0.215 0.000 2.267 97 E HA -0.190 4.156 4.350 -0.006 0.000 0.197 97 E C 1.145 177.771 176.600 0.044 0.000 0.998 97 E CA 1.273 57.782 56.400 0.181 0.000 0.830 97 E CB 0.103 29.901 29.700 0.164 0.000 0.751 97 E HN 0.322 nan 8.360 nan 0.000 0.491 98 E N -0.984 119.236 120.200 0.033 0.000 2.358 98 E HA -0.080 4.266 4.350 -0.006 0.000 0.195 98 E C 1.541 178.114 176.600 -0.045 0.000 1.010 98 E CA 1.054 57.464 56.400 0.017 0.000 0.856 98 E CB 0.425 30.166 29.700 0.069 0.000 0.795 98 E HN 0.371 nan 8.360 nan 0.000 0.504 99 V N -1.995 117.828 119.914 -0.152 0.000 3.562 99 V HA 0.294 4.410 4.120 -0.006 0.000 0.270 99 V C 0.558 176.451 176.094 -0.335 0.000 1.418 99 V CA -0.418 61.722 62.300 -0.267 0.000 1.033 99 V CB -0.195 31.348 31.823 -0.467 0.000 0.820 99 V HN 0.110 nan 8.190 nan 0.000 0.441 100 I N -2.835 117.534 120.570 -0.335 0.000 3.174 100 I HA 0.754 4.920 4.170 -0.006 0.000 0.313 100 I C -1.615 174.308 176.117 -0.323 0.000 1.155 100 I CA -0.797 60.276 61.300 -0.378 0.000 0.977 100 I CB 2.246 39.923 38.000 -0.539 0.000 1.248 100 I HN -0.198 nan 8.210 nan 0.000 0.453 101 D N 1.741 121.948 120.400 -0.322 0.000 2.181 101 D HA 0.583 5.219 4.640 -0.006 0.000 0.248 101 D C -1.349 174.768 176.300 -0.304 0.000 1.020 101 D CA 0.241 54.121 54.000 -0.200 0.000 0.891 101 D CB 2.047 42.779 40.800 -0.113 0.000 1.187 101 D HN 0.298 nan 8.370 nan 0.000 0.443 102 F N 0.308 120.242 119.950 -0.026 0.000 2.551 102 F HA 0.240 4.764 4.527 -0.005 0.000 0.316 102 F C 0.973 176.785 175.800 0.019 0.000 1.089 102 F CA -0.791 57.211 58.000 0.002 0.000 0.915 102 F CB 1.624 40.625 39.000 0.002 0.000 1.186 102 F HN 0.147 nan 8.300 nan 0.000 0.456 103 S N 2.109 117.973 115.700 0.273 0.000 2.634 103 S HA 0.437 4.904 4.470 -0.006 0.000 0.261 103 S C -0.083 174.618 174.600 0.168 0.000 1.271 103 S CA -1.002 57.306 58.200 0.181 0.000 0.985 103 S CB 0.636 63.945 63.200 0.181 0.000 0.968 103 S HN 0.385 nan 8.310 nan 0.000 0.568 104 K N 1.233 121.701 120.400 0.113 0.000 2.276 104 K HA 0.304 4.621 4.320 -0.006 0.000 0.259 104 K C -2.547 174.105 176.600 0.086 0.000 1.001 104 K CA -1.826 54.503 56.287 0.069 0.000 0.927 104 K CB -0.617 31.912 32.500 0.048 0.000 0.969 104 K HN 0.447 nan 8.250 nan 0.000 0.490 105 P HA -0.067 nan 4.420 nan 0.000 0.264 105 P C 0.117 177.451 177.300 0.057 0.000 1.183 105 P CA 0.318 63.390 63.100 -0.047 0.000 0.763 105 P CB 0.080 31.697 31.700 -0.138 0.000 0.807 106 F N 1.197 121.201 119.950 0.091 0.000 2.704 106 F HA 0.548 5.072 4.527 -0.005 0.000 0.304 106 F C 0.284 176.164 175.800 0.133 0.000 1.094 106 F CA -0.273 57.802 58.000 0.124 0.000 1.275 106 F CB 0.186 39.295 39.000 0.182 0.000 1.073 106 F HN 0.103 nan 8.300 nan 0.000 0.586 107 M N 0.639 120.064 119.600 -0.292 0.000 2.365 107 M HA 0.491 4.967 4.480 -0.006 0.000 0.287 107 M C -1.552 174.505 176.300 -0.404 0.000 1.154 107 M CA -0.269 54.873 55.300 -0.264 0.000 0.941 107 M CB 2.123 34.572 32.600 -0.252 0.000 1.704 107 M HN -0.092 nan 8.290 nan 0.000 0.479 108 S N 5.156 120.672 115.700 -0.308 0.000 2.509 108 S HA 0.915 5.381 4.470 -0.006 0.000 0.297 108 S C -1.102 173.287 174.600 -0.352 0.000 1.118 108 S CA -0.782 57.231 58.200 -0.312 0.000 1.074 108 S CB 1.431 64.514 63.200 -0.195 0.000 1.038 108 S HN 0.594 nan 8.310 nan 0.000 0.498 109 L N -0.444 120.551 121.223 -0.379 0.000 2.963 109 L HA 1.019 5.356 4.340 -0.006 0.000 0.273 109 L C -0.505 176.190 176.870 -0.292 0.000 1.078 109 L CA -0.777 53.861 54.840 -0.337 0.000 0.970 109 L CB 0.878 42.667 42.059 -0.450 0.000 1.564 109 L HN 0.788 nan 8.230 nan 0.000 0.381 110 G N -0.173 108.478 108.800 -0.247 0.000 2.698 110 G HA2 0.602 4.558 3.960 -0.006 0.000 0.293 110 G HA3 0.602 4.558 3.960 -0.006 0.000 0.293 110 G C -1.292 173.454 174.900 -0.257 0.000 1.437 110 G CA -0.803 44.140 45.100 -0.260 0.000 0.852 110 G HN 0.650 nan 8.290 nan 0.000 0.499 111 I N 1.540 121.892 120.570 -0.364 0.000 2.692 111 I HA 0.318 4.484 4.170 -0.006 0.000 0.284 111 I C 0.958 176.938 176.117 -0.228 0.000 1.159 111 I CA 0.470 61.564 61.300 -0.343 0.000 1.423 111 I CB 1.098 38.745 38.000 -0.588 0.000 1.380 111 I HN 0.624 nan 8.210 nan 0.000 0.580 112 S N 6.084 121.700 115.700 -0.140 0.000 2.685 112 S HA 0.711 5.178 4.470 -0.006 0.000 0.282 112 S C -0.778 173.789 174.600 -0.054 0.000 1.159 112 S CA -0.978 57.176 58.200 -0.077 0.000 0.833 112 S CB 1.731 64.908 63.200 -0.037 0.000 1.151 112 S HN 0.395 nan 8.310 nan 0.000 0.485 113 I N 1.439 121.994 120.570 -0.025 0.000 2.404 113 I HA 0.421 4.588 4.170 -0.006 0.000 0.293 113 I C -0.398 175.727 176.117 0.014 0.000 0.992 113 I CA -0.527 60.760 61.300 -0.022 0.000 1.149 113 I CB 1.777 39.759 38.000 -0.030 0.000 1.315 113 I HN 0.641 nan 8.210 nan 0.000 0.446 114 M N 8.518 128.144 119.600 0.043 0.000 2.167 114 M HA 0.614 5.090 4.480 -0.006 0.000 0.333 114 M C -1.168 175.182 176.300 0.084 0.000 1.030 114 M CA -0.510 54.846 55.300 0.094 0.000 0.963 114 M CB 1.256 33.965 32.600 0.182 0.000 1.589 114 M HN 0.609 nan 8.290 nan 0.000 0.431 115 I N 1.050 121.659 120.570 0.065 0.000 2.957 115 I HA 0.667 4.833 4.170 -0.006 0.000 0.310 115 I C -0.994 175.162 176.117 0.065 0.000 1.063 115 I CA -1.230 60.103 61.300 0.055 0.000 1.033 115 I CB 1.763 39.780 38.000 0.028 0.000 1.230 115 I HN 0.585 nan 8.210 nan 0.000 0.447 116 K N 2.808 123.247 120.400 0.065 0.000 2.298 116 K HA 0.258 4.575 4.320 -0.006 0.000 0.280 116 K C -0.511 176.115 176.600 0.043 0.000 1.032 116 K CA -0.075 56.248 56.287 0.060 0.000 0.958 116 K CB 0.734 33.272 32.500 0.064 0.000 0.978 116 K HN 0.559 nan 8.250 nan 0.000 0.472 117 K N 2.355 122.778 120.400 0.037 0.000 2.511 117 K HA 0.067 4.384 4.320 -0.006 0.000 0.280 117 K C 0.712 177.327 176.600 0.025 0.000 1.008 117 K CA 1.251 57.556 56.287 0.029 0.000 1.050 117 K CB 0.156 32.672 32.500 0.026 0.000 0.889 117 K HN 0.927 nan 8.250 nan 0.000 0.484 118 G N 2.209 111.021 108.800 0.021 0.000 2.232 118 G HA2 -0.237 3.720 3.960 -0.006 0.000 0.226 118 G HA3 -0.237 3.720 3.960 -0.006 0.000 0.226 118 G C 0.212 175.122 174.900 0.017 0.000 0.996 118 G CA -0.145 44.965 45.100 0.018 0.000 0.626 118 G HN 0.577 nan 8.290 nan 0.000 0.509 119 T N 3.429 117.995 114.554 0.019 0.000 2.867 119 T HA 0.419 4.766 4.350 -0.006 0.000 0.297 119 T C -1.863 172.841 174.700 0.007 0.000 0.989 119 T CA 0.175 62.285 62.100 0.016 0.000 1.159 119 T CB 1.316 70.196 68.868 0.020 0.000 0.928 119 T HN 0.097 nan 8.240 nan 0.000 0.538 120 P HA 0.247 nan 4.420 nan 0.000 0.232 120 P C -0.776 176.517 177.300 -0.012 0.000 1.738 120 P CA 0.072 63.170 63.100 -0.003 0.000 0.948 120 P CB -0.257 31.442 31.700 -0.002 0.000 1.943 121 I N 1.048 121.610 120.570 -0.014 0.000 2.569 121 I HA 0.200 4.366 4.170 -0.006 0.000 0.290 121 I C 0.853 176.958 176.117 -0.021 0.000 1.088 121 I CA -0.475 60.808 61.300 -0.029 0.000 1.047 121 I CB 2.373 40.345 38.000 -0.046 0.000 1.237 121 I HN 0.071 nan 8.210 nan 0.000 0.421 122 E N 2.951 123.138 120.200 -0.022 0.000 2.641 122 E HA 0.156 4.502 4.350 -0.006 0.000 0.224 122 E C -0.076 176.518 176.600 -0.010 0.000 0.951 122 E CA 0.030 56.423 56.400 -0.012 0.000 1.102 122 E CB 1.178 30.873 29.700 -0.008 0.000 1.091 122 E HN 0.696 nan 8.360 nan 0.000 0.507 123 S N -1.274 114.414 115.700 -0.019 0.000 2.636 123 S HA 0.559 5.025 4.470 -0.006 0.000 0.268 123 S C 0.586 175.177 174.600 -0.015 0.000 1.159 123 S CA -0.336 57.861 58.200 -0.004 0.000 0.815 123 S CB 1.149 64.353 63.200 0.007 0.000 1.130 123 S HN -0.035 nan 8.310 nan 0.000 0.471 124 A N 0.563 123.409 122.820 0.044 0.000 1.930 124 A HA 0.010 4.326 4.320 -0.006 0.000 0.217 124 A C 1.921 179.521 177.584 0.027 0.000 1.175 124 A CA 1.828 53.910 52.037 0.076 0.000 0.627 124 A CB -1.163 18.037 19.000 0.334 0.000 0.815 124 A HN 0.946 nan 8.150 nan 0.000 0.443 125 E N -0.133 120.083 120.200 0.026 0.000 2.085 125 E HA -0.255 4.091 4.350 -0.006 0.000 0.194 125 E C 1.337 177.917 176.600 -0.033 0.000 0.994 125 E CA 1.427 57.823 56.400 -0.007 0.000 0.801 125 E CB -0.128 29.563 29.700 -0.016 0.000 0.743 125 E HN 0.521 nan 8.360 nan 0.000 0.453 126 D N 0.434 120.808 120.400 -0.043 0.000 2.116 126 D HA -0.185 4.451 4.640 -0.006 0.000 0.193 126 D C 2.071 178.312 176.300 -0.097 0.000 0.998 126 D CA 0.933 54.899 54.000 -0.057 0.000 0.836 126 D CB -0.274 40.495 40.800 -0.052 0.000 0.951 126 D HN 0.244 nan 8.370 nan 0.000 0.449 127 L N 0.770 121.886 121.223 -0.178 0.000 2.046 127 L HA -0.177 4.160 4.340 -0.006 0.000 0.208 127 L C 2.524 179.251 176.870 -0.239 0.000 1.077 127 L CA 1.428 56.059 54.840 -0.348 0.000 0.747 127 L CB -0.529 41.064 42.059 -0.777 0.000 0.896 127 L HN 0.097 nan 8.230 nan 0.000 0.432 128 S N -0.489 115.135 115.700 -0.127 0.000 2.423 128 S HA -0.158 4.308 4.470 -0.006 0.000 0.231 128 S C 1.748 176.353 174.600 0.010 0.000 1.014 128 S CA 0.721 58.930 58.200 0.015 0.000 0.965 128 S CB -0.230 63.007 63.200 0.062 0.000 0.785 128 S HN 0.390 nan 8.310 nan 0.000 0.495 129 K N 0.983 121.371 120.400 -0.019 0.000 2.444 129 K HA 0.142 4.458 4.320 -0.006 0.000 0.193 129 K C 0.343 176.929 176.600 -0.023 0.000 1.024 129 K CA 0.073 56.351 56.287 -0.015 0.000 1.077 129 K CB 0.148 32.637 32.500 -0.018 0.000 0.833 129 K HN 0.702 nan 8.250 nan 0.000 0.517 130 Q N -2.221 117.559 119.800 -0.035 0.000 2.605 130 Q HA 0.261 4.598 4.340 -0.006 0.000 0.296 130 Q C 0.285 176.246 176.000 -0.067 0.000 1.056 130 Q CA -0.871 54.908 55.803 -0.039 0.000 0.778 130 Q CB 1.381 30.099 28.738 -0.035 0.000 1.497 130 Q HN -0.134 nan 8.270 nan 0.000 0.443 131 T N -1.821 112.695 114.554 -0.065 0.000 2.969 131 T HA 0.092 4.439 4.350 -0.006 0.000 0.258 131 T C 0.923 175.587 174.700 -0.059 0.000 0.962 131 T CA 0.721 62.760 62.100 -0.101 0.000 0.903 131 T CB 0.114 68.941 68.868 -0.068 0.000 1.177 131 T HN 0.648 nan 8.240 nan 0.000 0.511 132 E N 1.366 121.550 120.200 -0.025 0.000 2.085 132 E HA 0.027 4.373 4.350 -0.006 0.000 0.194 132 E C 0.205 176.815 176.600 0.017 0.000 0.994 132 E CA 1.108 57.508 56.400 -0.001 0.000 0.801 132 E CB -0.209 29.493 29.700 0.003 0.000 0.743 132 E HN 0.648 nan 8.360 nan 0.000 0.453 133 I N 1.362 121.944 120.570 0.019 0.000 2.315 133 I HA 0.322 4.488 4.170 -0.006 0.000 0.291 133 I C 0.100 176.277 176.117 0.099 0.000 1.006 133 I CA -0.731 60.604 61.300 0.058 0.000 1.265 133 I CB 1.370 39.395 38.000 0.042 0.000 1.387 133 I HN 0.099 nan 8.210 nan 0.000 0.475 134 A N 7.008 129.907 122.820 0.132 0.000 2.304 134 A HA 0.743 5.059 4.320 -0.006 0.000 0.271 134 A C -0.922 176.745 177.584 0.137 0.000 1.091 134 A CA -0.067 52.064 52.037 0.157 0.000 0.812 134 A CB 0.507 19.666 19.000 0.265 0.000 1.056 134 A HN 0.713 nan 8.150 nan 0.000 0.489 135 Y N -2.366 117.955 120.300 0.035 0.000 2.592 135 Y HA 0.735 5.282 4.550 -0.005 0.000 0.334 135 Y C -0.055 175.792 175.900 -0.088 0.000 1.136 135 Y CA -0.581 57.365 58.100 -0.256 0.000 1.042 135 Y CB 0.677 39.026 38.460 -0.185 0.000 1.325 135 Y HN 1.125 nan 8.280 nan 0.000 0.457 136 G N 0.001 108.812 108.800 0.019 0.000 2.749 136 G HA2 0.665 4.621 3.960 -0.006 0.000 0.300 136 G HA3 0.665 4.621 3.960 -0.006 0.000 0.300 136 G C -1.263 173.805 174.900 0.279 0.000 1.352 136 G CA -0.402 44.743 45.100 0.074 0.000 0.789 136 G HN 1.222 nan 8.290 nan 0.000 0.509 137 T N -2.644 112.182 114.554 0.452 0.000 2.804 137 T HA 0.686 5.033 4.350 -0.006 0.000 0.290 137 T C -0.679 174.400 174.700 0.632 0.000 1.099 137 T CA -0.615 61.744 62.100 0.432 0.000 1.011 137 T CB 1.493 70.591 68.868 0.384 0.000 1.291 137 T HN 1.022 nan 8.240 nan 0.000 0.523 138 L N 0.857 122.346 121.223 0.443 0.000 2.453 138 L HA 0.574 4.910 4.340 -0.006 0.000 0.261 138 L C -0.554 176.480 176.870 0.273 0.000 1.179 138 L CA 0.196 55.272 54.840 0.393 0.000 0.813 138 L CB 0.198 42.431 42.059 0.291 0.000 1.110 138 L HN 0.761 nan 8.230 nan 0.000 0.466 139 D N 0.920 121.451 120.400 0.218 0.000 2.294 139 D HA 0.401 5.037 4.640 -0.006 0.000 0.250 139 D C 0.127 176.494 176.300 0.111 0.000 1.058 139 D CA 0.516 54.582 54.000 0.109 0.000 0.950 139 D CB 1.105 41.965 40.800 0.098 0.000 1.158 139 D HN 0.667 nan 8.370 nan 0.000 0.453 140 S N -0.261 115.476 115.700 0.063 0.000 3.521 140 S HA -0.101 4.366 4.470 -0.006 0.000 0.362 140 S C 0.318 174.998 174.600 0.133 0.000 1.044 140 S CA 0.615 58.870 58.200 0.092 0.000 1.091 140 S CB -1.427 61.844 63.200 0.118 0.000 0.908 140 S HN 0.700 nan 8.310 nan 0.000 0.473 141 G N 0.412 109.262 108.800 0.083 0.000 2.714 141 G HA2 0.630 4.586 3.960 -0.006 0.000 0.292 141 G HA3 0.630 4.586 3.960 -0.006 0.000 0.292 141 G C 0.611 175.521 174.900 0.018 0.000 1.308 141 G CA -0.035 45.086 45.100 0.034 0.000 0.964 141 G HN 0.620 nan 8.290 nan 0.000 0.484 142 S N -1.057 114.630 115.700 -0.022 0.000 2.423 142 S HA -0.102 4.365 4.470 -0.006 0.000 0.231 142 S C 1.985 176.586 174.600 0.002 0.000 1.014 142 S CA 1.941 60.136 58.200 -0.008 0.000 0.965 142 S CB -0.357 62.822 63.200 -0.035 0.000 0.785 142 S HN 0.450 nan 8.310 nan 0.000 0.495 143 T N 2.208 116.761 114.554 -0.002 0.000 2.777 143 T HA -0.005 4.341 4.350 -0.006 0.000 0.266 143 T C 1.740 176.584 174.700 0.240 0.000 1.040 143 T CA 1.505 63.642 62.100 0.061 0.000 1.141 143 T CB -0.276 68.619 68.868 0.044 0.000 0.868 143 T HN 0.541 nan 8.240 nan 0.000 0.444 144 K N 0.764 121.275 120.400 0.184 0.000 2.057 144 K HA -0.141 4.176 4.320 -0.006 0.000 0.207 144 K C 2.228 178.820 176.600 -0.014 0.000 1.049 144 K CA 1.180 57.575 56.287 0.180 0.000 0.931 144 K CB 0.054 32.588 32.500 0.056 0.000 0.714 144 K HN 0.118 nan 8.250 nan 0.000 0.440 145 E N 0.138 120.311 120.200 -0.045 0.000 2.110 145 E HA -0.190 4.156 4.350 -0.006 0.000 0.193 145 E C 1.713 178.213 176.600 -0.165 0.000 0.988 145 E CA 0.834 57.152 56.400 -0.138 0.000 0.804 145 E CB -0.331 29.332 29.700 -0.063 0.000 0.745 145 E HN 0.368 nan 8.360 nan 0.000 0.458 146 F N 0.584 120.392 119.950 -0.238 0.000 2.095 146 F HA -0.243 4.280 4.527 -0.008 0.000 0.298 146 F C 1.975 177.507 175.800 -0.448 0.000 1.104 146 F CA 1.413 59.196 58.000 -0.362 0.000 1.232 146 F CB -0.311 38.398 39.000 -0.483 0.000 0.987 146 F HN -0.096 nan 8.300 nan 0.000 0.475 147 F N 0.414 120.280 119.950 -0.140 0.000 2.206 147 F HA -0.014 4.509 4.527 -0.007 0.000 0.298 147 F C 2.697 178.057 175.800 -0.733 0.000 1.090 147 F CA 1.529 59.400 58.000 -0.216 0.000 1.323 147 F CB -0.839 38.282 39.000 0.201 0.000 1.028 147 F HN -0.137 nan 8.300 nan 0.000 0.492 148 R N 0.325 120.172 120.500 -1.087 0.000 2.096 148 R HA -0.127 4.209 4.340 -0.006 0.000 0.235 148 R C 1.859 177.736 176.300 -0.705 0.000 1.127 148 R CA 1.219 56.366 56.100 -1.588 0.000 0.968 148 R CB 0.041 29.682 30.300 -1.098 0.000 0.861 148 R HN 0.066 nan 8.270 nan 0.000 0.440 149 R N -0.091 120.118 120.500 -0.486 0.000 2.290 149 R HA 0.132 4.469 4.340 -0.006 0.000 0.197 149 R C 0.661 176.784 176.300 -0.295 0.000 0.913 149 R CA 0.068 55.979 56.100 -0.314 0.000 1.040 149 R CB -0.151 29.997 30.300 -0.252 0.000 0.992 149 R HN -0.005 nan 8.270 nan 0.000 0.500 150 S N 1.350 116.811 115.700 -0.399 0.000 2.537 150 S HA 0.023 4.490 4.470 -0.006 0.000 0.286 150 S C 0.698 175.229 174.600 -0.117 0.000 1.299 150 S CA 0.048 58.047 58.200 -0.335 0.000 1.067 150 S CB 0.553 63.499 63.200 -0.423 0.000 0.864 150 S HN -0.013 nan 8.310 nan 0.000 0.494 151 K N 3.545 123.891 120.400 -0.090 0.000 2.358 151 K HA 0.339 4.655 4.320 -0.006 0.000 0.197 151 K C -0.110 176.476 176.600 -0.023 0.000 1.025 151 K CA -0.009 56.256 56.287 -0.036 0.000 1.104 151 K CB 0.223 32.700 32.500 -0.039 0.000 0.855 151 K HN 0.504 nan 8.250 nan 0.000 0.531 152 I N 1.358 121.913 120.570 -0.025 0.000 2.471 152 I HA 0.044 4.211 4.170 -0.006 0.000 0.286 152 I C 1.657 177.722 176.117 -0.087 0.000 1.079 152 I CA -0.136 61.117 61.300 -0.079 0.000 1.398 152 I CB 0.429 38.346 38.000 -0.139 0.000 1.403 152 I HN 0.100 nan 8.210 nan 0.000 0.530 153 A N 7.206 129.969 122.820 -0.095 0.000 1.870 153 A HA -0.198 4.118 4.320 -0.006 0.000 0.219 153 A C 2.236 179.794 177.584 -0.044 0.000 1.224 153 A CA 2.510 54.516 52.037 -0.052 0.000 0.650 153 A CB -0.916 18.049 19.000 -0.059 0.000 0.836 153 A HN 0.595 nan 8.150 nan 0.000 0.454 154 V N -0.990 118.820 119.914 -0.172 0.000 2.282 154 V HA -0.284 3.833 4.120 -0.006 0.000 0.249 154 V C 2.396 178.560 176.094 0.117 0.000 1.057 154 V CA 2.366 64.593 62.300 -0.123 0.000 1.032 154 V CB -1.133 30.503 31.823 -0.311 0.000 0.645 154 V HN 0.553 nan 8.190 nan 0.000 0.447 155 F N 0.487 120.570 119.950 0.222 0.000 2.325 155 F HA -0.058 4.468 4.527 -0.002 0.000 0.299 155 F C 2.278 178.316 175.800 0.397 0.000 1.090 155 F CA 1.001 59.230 58.000 0.381 0.000 1.392 155 F CB -1.035 38.056 39.000 0.151 0.000 1.053 155 F HN 0.266 nan 8.300 nan 0.000 0.521 156 D N 0.775 121.399 120.400 0.373 0.000 2.117 156 D HA -0.191 4.445 4.640 -0.006 0.000 0.198 156 D C 2.180 178.690 176.300 0.350 0.000 0.982 156 D CA 1.294 55.488 54.000 0.323 0.000 0.828 156 D CB -0.129 40.776 40.800 0.176 0.000 0.967 156 D HN 0.234 nan 8.370 nan 0.000 0.464 157 K N -0.539 120.027 120.400 0.276 0.000 2.026 157 K HA -0.108 4.209 4.320 -0.006 0.000 0.208 157 K C 2.435 179.236 176.600 0.335 0.000 1.048 157 K CA 1.136 57.569 56.287 0.243 0.000 0.929 157 K CB -0.078 32.526 32.500 0.173 0.000 0.713 157 K HN 0.156 nan 8.250 nan 0.000 0.439 158 M N -0.443 119.422 119.600 0.442 0.000 2.108 158 M HA -0.221 4.255 4.480 -0.006 0.000 0.261 158 M C 2.090 178.684 176.300 0.489 0.000 1.066 158 M CA 1.653 57.280 55.300 0.545 0.000 1.107 158 M CB -0.457 32.478 32.600 0.559 0.000 1.356 158 M HN 0.439 nan 8.290 nan 0.000 0.406 159 W N 1.065 122.562 121.300 0.328 0.000 2.381 159 W HA -0.176 4.480 4.660 -0.007 0.000 0.301 159 W C 1.712 178.331 176.519 0.167 0.000 1.205 159 W CA 1.635 59.133 57.345 0.254 0.000 1.285 159 W CB -0.293 29.349 29.460 0.303 0.000 1.133 159 W HN 0.156 nan 8.180 nan 0.000 0.521 160 T N 0.523 115.147 114.554 0.116 0.000 2.737 160 T HA -0.326 4.020 4.350 -0.006 0.000 0.269 160 T C 1.300 175.927 174.700 -0.121 0.000 1.040 160 T CA 2.141 64.209 62.100 -0.054 0.000 1.142 160 T CB -0.845 68.076 68.868 0.088 0.000 0.861 160 T HN 0.404 nan 8.240 nan 0.000 0.456 161 Y N 1.452 121.686 120.300 -0.111 0.000 2.153 161 Y HA 0.027 4.573 4.550 -0.006 0.000 0.289 161 Y C 2.277 177.992 175.900 -0.309 0.000 1.127 161 Y CA 1.102 59.095 58.100 -0.178 0.000 1.131 161 Y CB -0.523 37.849 38.460 -0.146 0.000 0.995 161 Y HN 0.083 nan 8.280 nan 0.000 0.505 162 M N 0.964 120.088 119.600 -0.794 0.000 2.108 162 M HA -0.214 4.262 4.480 -0.006 0.000 0.261 162 M C 2.289 178.159 176.300 -0.716 0.000 1.066 162 M CA 2.350 57.086 55.300 -0.940 0.000 1.107 162 M CB -0.497 31.840 32.600 -0.439 0.000 1.356 162 M HN 0.372 nan 8.290 nan 0.000 0.406 163 R N -0.650 119.413 120.500 -0.729 0.000 2.189 163 R HA -0.004 4.332 4.340 -0.006 0.000 0.223 163 R C 1.264 177.344 176.300 -0.366 0.000 1.092 163 R CA 1.556 57.285 56.100 -0.618 0.000 0.989 163 R CB -0.386 29.226 30.300 -1.147 0.000 0.876 163 R HN 0.136 nan 8.270 nan 0.000 0.457 164 S N 0.020 115.476 115.700 -0.408 0.000 2.540 164 S HA 0.334 4.800 4.470 -0.006 0.000 0.222 164 S C 0.411 174.835 174.600 -0.292 0.000 1.008 164 S CA -0.105 57.930 58.200 -0.275 0.000 0.939 164 S CB 0.973 64.049 63.200 -0.206 0.000 0.865 164 S HN 0.511 nan 8.310 nan 0.000 0.499 165 A N 2.089 124.618 122.820 -0.484 0.000 2.511 165 A HA 0.371 4.687 4.320 -0.006 0.000 0.242 165 A C 0.084 177.510 177.584 -0.263 0.000 1.069 165 A CA 0.288 52.050 52.037 -0.458 0.000 0.763 165 A CB 0.193 18.690 19.000 -0.838 0.000 1.001 165 A HN 0.411 nan 8.150 nan 0.000 0.498 166 E N 2.225 122.330 120.200 -0.157 0.000 2.263 166 E HA 0.420 4.767 4.350 -0.006 0.000 0.268 166 E C -2.314 174.245 176.600 -0.067 0.000 0.884 166 E CA -1.556 54.785 56.400 -0.099 0.000 0.766 166 E CB 1.520 31.178 29.700 -0.070 0.000 1.196 166 E HN 0.765 nan 8.360 nan 0.000 0.416 167 P HA 0.024 nan 4.420 nan 0.000 0.272 167 P C -0.077 177.161 177.300 -0.103 0.000 1.240 167 P CA -0.453 62.606 63.100 -0.067 0.000 0.791 167 P CB 0.874 32.541 31.700 -0.055 0.000 0.978 168 S N -0.267 115.382 115.700 -0.084 0.000 2.573 168 S HA -0.005 4.461 4.470 -0.006 0.000 0.297 168 S C 1.146 175.644 174.600 -0.170 0.000 1.280 168 S CA -0.193 57.946 58.200 -0.102 0.000 1.061 168 S CB -0.196 63.022 63.200 0.030 0.000 0.812 168 S HN 0.355 nan 8.310 nan 0.000 0.500 169 V N 3.276 122.964 119.914 -0.376 0.000 3.647 169 V HA 0.438 4.554 4.120 -0.006 0.000 0.279 169 V C 0.127 176.086 176.094 -0.226 0.000 1.314 169 V CA -0.222 61.912 62.300 -0.277 0.000 1.125 169 V CB -1.114 30.485 31.823 -0.372 0.000 0.907 169 V HN 0.608 nan 8.190 nan 0.000 0.434 170 F N 1.741 121.751 119.950 0.099 0.000 2.371 170 F HA 0.705 5.228 4.527 -0.007 0.000 0.329 170 F C 0.334 176.202 175.800 0.114 0.000 1.107 170 F CA -0.854 57.237 58.000 0.150 0.000 1.137 170 F CB 1.532 40.604 39.000 0.119 0.000 1.214 170 F HN 0.041 nan 8.300 nan 0.000 0.536 171 V N 0.388 120.514 119.914 0.354 0.000 2.960 171 V HA 0.583 4.699 4.120 -0.006 0.000 0.315 171 V C 0.592 176.802 176.094 0.193 0.000 1.087 171 V CA -1.109 61.304 62.300 0.188 0.000 0.982 171 V CB 2.102 33.974 31.823 0.083 0.000 1.039 171 V HN 0.782 nan 8.190 nan 0.000 0.437 172 R N 0.797 121.372 120.500 0.124 0.000 2.119 172 R HA 0.153 4.490 4.340 -0.006 0.000 0.222 172 R C 0.649 177.032 176.300 0.138 0.000 1.088 172 R CA 1.459 57.630 56.100 0.119 0.000 0.984 172 R CB 0.032 30.379 30.300 0.078 0.000 0.884 172 R HN 0.985 nan 8.270 nan 0.000 0.447 173 T N -4.691 109.938 114.554 0.126 0.000 2.883 173 T HA 0.212 4.558 4.350 -0.006 0.000 0.301 173 T C 0.787 175.577 174.700 0.151 0.000 1.158 173 T CA -0.838 61.351 62.100 0.148 0.000 1.007 173 T CB 2.079 71.008 68.868 0.103 0.000 1.186 173 T HN -0.192 nan 8.240 nan 0.000 0.499 174 T N 1.423 116.104 114.554 0.213 0.000 2.720 174 T HA -0.096 4.250 4.350 -0.006 0.000 0.268 174 T C 2.400 177.161 174.700 0.102 0.000 1.037 174 T CA 1.885 64.131 62.100 0.243 0.000 1.144 174 T CB -0.862 68.183 68.868 0.295 0.000 0.864 174 T HN 0.877 nan 8.240 nan 0.000 0.444 175 A N 1.266 124.142 122.820 0.094 0.000 1.940 175 A HA -0.199 4.118 4.320 -0.006 0.000 0.219 175 A C 2.217 179.793 177.584 -0.013 0.000 1.176 175 A CA 2.036 54.104 52.037 0.052 0.000 0.631 175 A CB -0.653 18.382 19.000 0.058 0.000 0.814 175 A HN 0.629 nan 8.150 nan 0.000 0.446 176 E N -0.710 119.473 120.200 -0.028 0.000 2.110 176 E HA -0.120 4.226 4.350 -0.006 0.000 0.193 176 E C 2.071 178.560 176.600 -0.184 0.000 0.988 176 E CA 0.961 57.316 56.400 -0.074 0.000 0.804 176 E CB -0.366 29.310 29.700 -0.040 0.000 0.745 176 E HN 0.547 nan 8.360 nan 0.000 0.458 177 G N 0.397 108.996 108.800 -0.335 0.000 2.402 177 G HA2 -0.205 3.752 3.960 -0.006 0.000 0.216 177 G HA3 -0.205 3.752 3.960 -0.006 0.000 0.216 177 G C 1.644 176.269 174.900 -0.459 0.000 1.162 177 G CA 0.798 45.433 45.100 -0.776 0.000 0.777 177 G HN 0.210 nan 8.290 nan 0.000 0.539 178 V N 1.600 121.371 119.914 -0.239 0.000 2.343 178 V HA -0.132 3.984 4.120 -0.006 0.000 0.247 178 V C 3.327 179.411 176.094 -0.016 0.000 1.051 178 V CA 2.005 64.288 62.300 -0.029 0.000 1.036 178 V CB -0.840 31.009 31.823 0.044 0.000 0.654 178 V HN 0.466 nan 8.190 nan 0.000 0.451 179 A N -0.062 122.730 122.820 -0.047 0.000 1.902 179 A HA -0.264 4.053 4.320 -0.006 0.000 0.217 179 A C 2.399 179.952 177.584 -0.051 0.000 1.181 179 A CA 2.086 54.101 52.037 -0.037 0.000 0.623 179 A CB -0.571 18.403 19.000 -0.043 0.000 0.818 179 A HN 0.490 nan 8.150 nan 0.000 0.443 180 R N -0.482 119.951 120.500 -0.112 0.000 2.081 180 R HA -0.094 4.242 4.340 -0.006 0.000 0.235 180 R C 1.929 178.232 176.300 0.005 0.000 1.131 180 R CA 1.700 57.690 56.100 -0.182 0.000 0.960 180 R CB -0.382 29.611 30.300 -0.512 0.000 0.856 180 R HN 0.312 nan 8.270 nan 0.000 0.436 181 V N 0.840 120.852 119.914 0.163 0.000 2.295 181 V HA -0.232 3.884 4.120 -0.006 0.000 0.246 181 V C 2.328 178.497 176.094 0.125 0.000 1.049 181 V CA 1.991 64.441 62.300 0.249 0.000 1.024 181 V CB -0.487 31.470 31.823 0.224 0.000 0.648 181 V HN 0.377 nan 8.190 nan 0.000 0.447 182 R N -0.086 120.457 120.500 0.072 0.000 2.152 182 R HA -0.107 4.229 4.340 -0.006 0.000 0.232 182 R C 2.122 178.442 176.300 0.033 0.000 1.117 182 R CA 1.144 57.272 56.100 0.046 0.000 0.981 182 R CB -0.165 30.152 30.300 0.029 0.000 0.870 182 R HN 0.494 nan 8.270 nan 0.000 0.451 183 K N -0.713 119.700 120.400 0.021 0.000 2.361 183 K HA 0.150 4.466 4.320 -0.006 0.000 0.194 183 K C 1.111 177.721 176.600 0.016 0.000 1.032 183 K CA 0.172 56.464 56.287 0.008 0.000 1.048 183 K CB 0.784 33.275 32.500 -0.015 0.000 0.842 183 K HN -0.068 nan 8.250 nan 0.000 0.526 184 S N 1.259 116.984 115.700 0.041 0.000 2.650 184 S HA 0.059 4.525 4.470 -0.006 0.000 0.219 184 S C -0.131 174.508 174.600 0.064 0.000 0.960 184 S CA 0.183 58.418 58.200 0.058 0.000 0.925 184 S CB -0.129 63.142 63.200 0.118 0.000 0.775 184 S HN 0.236 nan 8.310 nan 0.000 0.525 185 K N 0.316 120.747 120.400 0.052 0.000 3.035 185 K HA -0.223 4.093 4.320 -0.006 0.000 0.262 185 K C 0.825 177.456 176.600 0.052 0.000 1.024 185 K CA 0.264 56.578 56.287 0.044 0.000 0.748 185 K CB -2.197 30.323 32.500 0.033 0.000 1.247 185 K HN 0.573 nan 8.250 nan 0.000 0.482 186 G N -0.221 108.620 108.800 0.068 0.000 2.179 186 G HA2 -0.332 3.625 3.960 -0.006 0.000 0.260 186 G HA3 -0.332 3.625 3.960 -0.006 0.000 0.260 186 G C 0.626 175.573 174.900 0.078 0.000 0.977 186 G CA 0.557 45.697 45.100 0.066 0.000 0.641 186 G HN 0.233 nan 8.290 nan 0.000 0.533 187 K N -0.836 119.625 120.400 0.101 0.000 2.404 187 K HA 0.270 4.586 4.320 -0.006 0.000 0.194 187 K C -0.063 176.653 176.600 0.194 0.000 1.023 187 K CA -0.057 56.298 56.287 0.114 0.000 1.094 187 K CB 0.291 32.846 32.500 0.092 0.000 0.841 187 K HN 0.580 nan 8.250 nan 0.000 0.523 188 Y N 0.128 120.466 120.300 0.064 0.000 2.421 188 Y HA 0.486 5.033 4.550 -0.005 0.000 0.339 188 Y C -1.433 174.538 175.900 0.118 0.000 0.996 188 Y CA -1.337 56.818 58.100 0.091 0.000 1.046 188 Y CB 1.565 40.061 38.460 0.061 0.000 1.226 188 Y HN -0.037 nan 8.280 nan 0.000 0.445 189 A N 4.994 127.570 122.820 -0.407 0.000 2.355 189 A HA 0.660 4.977 4.320 -0.006 0.000 0.324 189 A C -2.425 174.928 177.584 -0.386 0.000 1.117 189 A CA -0.578 51.322 52.037 -0.229 0.000 0.785 189 A CB 0.925 19.858 19.000 -0.112 0.000 1.254 189 A HN 0.691 nan 8.150 nan 0.000 0.453 190 Y N 1.626 121.791 120.300 -0.225 0.000 2.364 190 Y HA 0.613 5.160 4.550 -0.005 0.000 0.340 190 Y C -1.002 174.899 175.900 0.002 0.000 0.975 190 Y CA -1.237 56.806 58.100 -0.094 0.000 1.089 190 Y CB 1.450 39.977 38.460 0.113 0.000 1.192 190 Y HN 0.563 nan 8.280 nan 0.000 0.454 191 L N 8.084 129.072 121.223 -0.392 0.000 2.257 191 L HA 0.562 4.898 4.340 -0.006 0.000 0.290 191 L C -0.675 175.842 176.870 -0.588 0.000 1.044 191 L CA -0.443 54.207 54.840 -0.317 0.000 0.810 191 L CB 0.532 42.539 42.059 -0.086 0.000 1.193 191 L HN 0.667 nan 8.230 nan 0.000 0.425 192 L N 0.094 121.088 121.223 -0.381 0.000 2.600 192 L HA 0.621 4.958 4.340 -0.006 0.000 0.257 192 L C -0.906 175.898 176.870 -0.110 0.000 1.048 192 L CA -1.096 53.575 54.840 -0.281 0.000 0.869 192 L CB 1.929 43.854 42.059 -0.224 0.000 1.482 192 L HN 0.353 nan 8.230 nan 0.000 0.408 193 E N 0.668 120.840 120.200 -0.046 0.000 2.392 193 E HA 0.077 4.423 4.350 -0.006 0.000 0.264 193 E C 0.931 177.556 176.600 0.042 0.000 1.024 193 E CA 0.427 56.809 56.400 -0.030 0.000 0.903 193 E CB 1.257 30.966 29.700 0.016 0.000 0.963 193 E HN 0.761 nan 8.360 nan 0.000 0.432 194 S N 1.875 117.572 115.700 -0.005 0.000 2.392 194 S HA -0.291 4.175 4.470 -0.006 0.000 0.232 194 S C 1.960 176.653 174.600 0.154 0.000 1.041 194 S CA 1.961 60.187 58.200 0.044 0.000 1.026 194 S CB -0.989 62.199 63.200 -0.020 0.000 0.845 194 S HN 0.743 nan 8.310 nan 0.000 0.465 195 T N 1.083 115.742 114.554 0.175 0.000 2.652 195 T HA -0.085 4.261 4.350 -0.006 0.000 0.267 195 T C 1.880 176.948 174.700 0.615 0.000 1.039 195 T CA 1.673 63.998 62.100 0.376 0.000 1.153 195 T CB -0.697 68.434 68.868 0.438 0.000 0.863 195 T HN 0.397 nan 8.240 nan 0.000 0.428 196 M N 1.258 121.140 119.600 0.470 0.000 2.200 196 M HA 0.013 4.489 4.480 -0.006 0.000 0.265 196 M C 2.570 179.085 176.300 0.358 0.000 1.066 196 M CA 1.154 56.705 55.300 0.419 0.000 1.127 196 M CB -0.509 32.305 32.600 0.355 0.000 1.379 196 M HN 0.221 nan 8.290 nan 0.000 0.420 197 N N 0.864 119.733 118.700 0.283 0.000 2.084 197 N HA -0.169 4.567 4.740 -0.006 0.000 0.190 197 N C 1.381 177.033 175.510 0.238 0.000 1.030 197 N CA 1.625 54.808 53.050 0.222 0.000 0.849 197 N CB -0.069 38.509 38.487 0.152 0.000 1.012 197 N HN 0.394 nan 8.380 nan 0.000 0.423 198 E N -1.184 119.205 120.200 0.314 0.000 2.110 198 E HA -0.218 4.128 4.350 -0.006 0.000 0.193 198 E C 1.668 178.504 176.600 0.393 0.000 0.988 198 E CA 0.950 57.577 56.400 0.379 0.000 0.804 198 E CB -0.233 29.744 29.700 0.460 0.000 0.745 198 E HN 0.478 nan 8.360 nan 0.000 0.458 199 Y N 1.387 121.811 120.300 0.207 0.000 2.133 199 Y HA -0.205 4.342 4.550 -0.006 0.000 0.287 199 Y C 1.945 177.796 175.900 -0.082 0.000 1.134 199 Y CA 1.251 59.219 58.100 -0.220 0.000 1.133 199 Y CB -0.160 37.940 38.460 -0.600 0.000 0.987 199 Y HN -0.055 nan 8.280 nan 0.000 0.502 200 I N 1.060 121.520 120.570 -0.183 0.000 2.361 200 I HA -0.267 3.900 4.170 -0.006 0.000 0.251 200 I C 2.369 178.401 176.117 -0.141 0.000 1.133 200 I CA 1.707 62.865 61.300 -0.237 0.000 1.413 200 I CB -1.418 36.590 38.000 0.014 0.000 1.073 200 I HN 0.450 nan 8.210 nan 0.000 0.424 201 E N 0.626 120.813 120.200 -0.021 0.000 2.204 201 E HA -0.210 4.136 4.350 -0.006 0.000 0.195 201 E C 1.283 177.886 176.600 0.005 0.000 0.990 201 E CA 0.865 57.282 56.400 0.029 0.000 0.821 201 E CB 0.257 30.019 29.700 0.103 0.000 0.750 201 E HN 0.406 nan 8.360 nan 0.000 0.477 202 Q N 0.366 120.140 119.800 -0.044 0.000 2.204 202 Q HA 0.145 4.481 4.340 -0.006 0.000 0.209 202 Q C -0.388 175.533 176.000 -0.131 0.000 0.861 202 Q CA 0.139 55.926 55.803 -0.028 0.000 0.971 202 Q CB 0.720 29.495 28.738 0.063 0.000 1.095 202 Q HN 0.038 nan 8.270 nan 0.000 0.486 203 R N 0.672 121.053 120.500 -0.197 0.000 2.562 203 R HA 0.406 4.742 4.340 -0.006 0.000 0.298 203 R C 0.062 176.302 176.300 -0.099 0.000 0.961 203 R CA -0.621 55.357 56.100 -0.202 0.000 0.881 203 R CB 1.645 31.733 30.300 -0.354 0.000 1.159 203 R HN -0.015 nan 8.270 nan 0.000 0.450 204 K N 2.849 123.212 120.400 -0.062 0.000 2.380 204 K HA 0.055 4.372 4.320 -0.006 0.000 0.267 204 K C -1.337 175.246 176.600 -0.028 0.000 0.990 204 K CA -0.986 55.283 56.287 -0.030 0.000 0.946 204 K CB 0.494 32.985 32.500 -0.015 0.000 0.937 204 K HN 0.318 nan 8.250 nan 0.000 0.491 205 P HA 0.043 nan 4.420 nan 0.000 0.256 205 P C -0.652 176.646 177.300 -0.002 0.000 1.335 205 P CA 0.062 63.159 63.100 -0.004 0.000 0.808 205 P CB -0.474 31.227 31.700 0.002 0.000 1.305 206 c N 1.102 119.696 118.600 -0.009 0.000 4.235 206 c HA -0.122 4.444 4.570 -0.006 0.000 0.301 206 c C 1.170 175.266 174.090 0.010 0.000 1.409 206 c CA 0.990 57.319 56.329 -0.001 0.000 2.024 206 c CB -3.105 39.407 42.510 0.004 0.000 1.286 206 c HN 0.518 nan 8.230 nan 0.000 0.746 207 D N -0.447 119.961 120.400 0.013 0.000 2.395 207 D HA 0.158 4.794 4.640 -0.006 0.000 0.213 207 D C 0.588 176.907 176.300 0.032 0.000 1.110 207 D CA 0.821 54.834 54.000 0.022 0.000 0.835 207 D CB 0.069 40.882 40.800 0.021 0.000 0.965 207 D HN 0.705 nan 8.370 nan 0.000 0.505 208 T N -1.731 112.843 114.554 0.034 0.000 2.930 208 T HA 0.740 5.087 4.350 -0.006 0.000 0.290 208 T C -0.020 174.709 174.700 0.050 0.000 1.052 208 T CA -0.949 61.181 62.100 0.050 0.000 1.017 208 T CB 2.307 71.214 68.868 0.065 0.000 1.137 208 T HN 0.231 nan 8.240 nan 0.000 0.511 209 M N -0.341 119.294 119.600 0.058 0.000 2.534 209 M HA 0.590 5.066 4.480 -0.006 0.000 0.280 209 M C -1.433 174.904 176.300 0.061 0.000 1.217 209 M CA -1.111 54.223 55.300 0.057 0.000 0.893 209 M CB 2.280 34.907 32.600 0.044 0.000 1.730 209 M HN 0.697 nan 8.290 nan 0.000 0.483 210 K N 2.181 122.619 120.400 0.064 0.000 2.234 210 K HA 0.673 4.989 4.320 -0.006 0.000 0.282 210 K C -1.134 175.489 176.600 0.037 0.000 1.039 210 K CA -0.634 55.687 56.287 0.057 0.000 0.928 210 K CB 1.236 33.778 32.500 0.070 0.000 1.039 210 K HN 0.697 nan 8.250 nan 0.000 0.470 211 V N 0.595 120.523 119.914 0.024 0.000 2.789 211 V HA 0.896 5.012 4.120 -0.006 0.000 0.311 211 V C 0.037 176.135 176.094 0.007 0.000 1.073 211 V CA 0.041 62.349 62.300 0.013 0.000 0.921 211 V CB 0.749 32.577 31.823 0.008 0.000 1.009 211 V HN 1.094 nan 8.190 nan 0.000 0.426 212 G N 2.070 110.874 108.800 0.007 0.000 2.795 212 G HA2 0.364 4.320 3.960 -0.006 0.000 0.664 212 G HA3 0.364 4.320 3.960 -0.006 0.000 0.664 212 G C 0.160 175.063 174.900 0.005 0.000 1.381 212 G CA -0.101 45.004 45.100 0.007 0.000 0.853 212 G HN 2.153 nan 8.290 nan 0.000 0.545 213 G N -0.261 108.543 108.800 0.008 0.000 2.476 213 G HA2 0.521 4.478 3.960 -0.006 0.000 0.286 213 G HA3 0.521 4.478 3.960 -0.006 0.000 0.286 213 G C 0.168 175.060 174.900 -0.014 0.000 1.177 213 G CA -0.193 44.905 45.100 -0.002 0.000 0.870 213 G HN 0.835 nan 8.290 nan 0.000 0.528 214 N N -0.415 118.261 118.700 -0.041 0.000 2.454 214 N HA 0.033 4.769 4.740 -0.006 0.000 0.254 214 N C 1.193 176.650 175.510 -0.087 0.000 1.228 214 N CA -0.507 52.491 53.050 -0.087 0.000 0.900 214 N CB 1.352 39.771 38.487 -0.114 0.000 1.089 214 N HN 0.171 nan 8.380 nan 0.000 0.449 215 L N 0.714 121.832 121.223 -0.175 0.000 2.313 215 L HA 0.023 4.360 4.340 -0.006 0.000 0.214 215 L C 0.723 177.471 176.870 -0.202 0.000 1.119 215 L CA 1.236 55.966 54.840 -0.183 0.000 0.809 215 L CB -0.698 41.043 42.059 -0.530 0.000 0.933 215 L HN 0.674 nan 8.230 nan 0.000 0.449 216 D N -3.817 116.406 120.400 -0.294 0.000 2.759 216 D HA 0.402 5.038 4.640 -0.006 0.000 0.321 216 D C -0.880 175.307 176.300 -0.188 0.000 1.267 216 D CA -0.714 53.160 54.000 -0.210 0.000 0.933 216 D CB 1.149 41.768 40.800 -0.303 0.000 1.431 216 D HN -0.252 nan 8.370 nan 0.000 0.504 217 S N -0.932 114.678 115.700 -0.151 0.000 2.672 217 S HA 0.669 5.136 4.470 -0.006 0.000 0.291 217 S C -0.588 173.911 174.600 -0.168 0.000 1.145 217 S CA -0.913 57.194 58.200 -0.154 0.000 1.013 217 S CB 1.354 64.489 63.200 -0.109 0.000 1.017 217 S HN 0.673 nan 8.310 nan 0.000 0.487 218 K N 1.015 121.284 120.400 -0.218 0.000 2.315 218 K HA 0.859 5.175 4.320 -0.006 0.000 0.264 218 K C -0.529 175.886 176.600 -0.309 0.000 0.928 218 K CA -1.240 54.906 56.287 -0.235 0.000 0.768 218 K CB 0.762 33.121 32.500 -0.233 0.000 1.477 218 K HN 0.640 nan 8.250 nan 0.000 0.363 219 G N -0.431 108.164 108.800 -0.341 0.000 2.684 219 G HA2 0.556 4.512 3.960 -0.006 0.000 0.290 219 G HA3 0.556 4.512 3.960 -0.006 0.000 0.290 219 G C -2.048 172.602 174.900 -0.415 0.000 1.425 219 G CA -0.631 44.208 45.100 -0.435 0.000 0.822 219 G HN 0.281 nan 8.290 nan 0.000 0.482 220 Y N -0.371 119.631 120.300 -0.495 0.000 2.334 220 Y HA 0.720 5.267 4.550 -0.005 0.000 0.328 220 Y C 0.890 176.474 175.900 -0.527 0.000 1.130 220 Y CA -0.879 56.880 58.100 -0.568 0.000 1.163 220 Y CB 2.088 40.010 38.460 -0.897 0.000 1.207 220 Y HN 0.743 nan 8.280 nan 0.000 0.471 221 G N 1.965 110.820 108.800 0.091 0.000 2.619 221 G HA2 0.617 4.573 3.960 -0.006 0.000 0.296 221 G HA3 0.617 4.573 3.960 -0.006 0.000 0.296 221 G C -1.401 173.881 174.900 0.637 0.000 1.334 221 G CA -0.954 44.373 45.100 0.378 0.000 0.934 221 G HN 0.548 nan 8.290 nan 0.000 0.476 222 I N 1.381 122.265 120.570 0.522 0.000 2.416 222 I HA 0.415 4.582 4.170 -0.006 0.000 0.288 222 I C 0.778 176.994 176.117 0.165 0.000 1.051 222 I CA -0.222 61.251 61.300 0.289 0.000 1.375 222 I CB 1.394 39.486 38.000 0.153 0.000 1.407 222 I HN 0.511 nan 8.210 nan 0.000 0.516 223 A N 5.150 127.967 122.820 -0.006 0.000 2.325 223 A HA 0.855 5.171 4.320 -0.006 0.000 0.333 223 A C -0.112 177.331 177.584 -0.235 0.000 1.155 223 A CA -0.400 51.457 52.037 -0.300 0.000 0.814 223 A CB 1.218 19.846 19.000 -0.620 0.000 1.206 223 A HN 0.725 nan 8.150 nan 0.000 0.482 224 T N -0.516 113.877 114.554 -0.268 0.000 2.883 224 T HA 0.736 5.083 4.350 -0.006 0.000 0.296 224 T C -3.197 171.362 174.700 -0.236 0.000 1.117 224 T CA -2.070 59.906 62.100 -0.207 0.000 1.006 224 T CB 1.453 70.234 68.868 -0.145 0.000 1.191 224 T HN 0.301 nan 8.240 nan 0.000 0.508 225 P HA 0.268 nan 4.420 nan 0.000 0.269 225 P C -0.453 176.742 177.300 -0.175 0.000 1.209 225 P CA -0.473 62.506 63.100 -0.202 0.000 0.776 225 P CB 0.344 31.947 31.700 -0.162 0.000 0.876 226 K N 2.490 122.781 120.400 -0.181 0.000 2.504 226 K HA 0.166 4.483 4.320 -0.006 0.000 0.278 226 K C 1.310 177.850 176.600 -0.101 0.000 1.025 226 K CA 1.654 57.858 56.287 -0.138 0.000 1.093 226 K CB -1.220 31.201 32.500 -0.132 0.000 0.873 226 K HN 0.717 nan 8.250 nan 0.000 0.483 227 G N 2.338 111.090 108.800 -0.080 0.000 2.168 227 G HA2 -0.323 3.633 3.960 -0.006 0.000 0.263 227 G HA3 -0.323 3.633 3.960 -0.006 0.000 0.263 227 G C 0.207 175.071 174.900 -0.061 0.000 0.977 227 G CA 0.551 45.615 45.100 -0.060 0.000 0.659 227 G HN 0.866 nan 8.290 nan 0.000 0.533 228 S N 0.100 115.753 115.700 -0.077 0.000 2.563 228 S HA 0.391 4.858 4.470 -0.006 0.000 0.284 228 S C 2.002 176.567 174.600 -0.058 0.000 1.331 228 S CA 0.989 59.142 58.200 -0.078 0.000 1.047 228 S CB 0.751 63.890 63.200 -0.102 0.000 0.859 228 S HN 1.580 nan 8.310 nan 0.000 0.514 229 S N 4.198 119.865 115.700 -0.055 0.000 2.481 229 S HA 0.038 4.504 4.470 -0.006 0.000 0.231 229 S C 1.590 176.173 174.600 -0.029 0.000 0.996 229 S CA 0.422 58.601 58.200 -0.036 0.000 0.942 229 S CB -0.458 62.723 63.200 -0.032 0.000 0.768 229 S HN 0.714 nan 8.310 nan 0.000 0.520 230 L N 1.075 122.267 121.223 -0.052 0.000 2.341 230 L HA 0.201 4.538 4.340 -0.006 0.000 0.214 230 L C 2.842 179.709 176.870 -0.005 0.000 1.115 230 L CA 0.529 55.347 54.840 -0.035 0.000 0.820 230 L CB -1.093 40.898 42.059 -0.113 0.000 0.944 230 L HN 0.485 nan 8.230 nan 0.000 0.452 231 G N 1.010 109.796 108.800 -0.023 0.000 2.599 231 G HA2 -0.433 3.523 3.960 -0.006 0.000 0.219 231 G HA3 -0.433 3.523 3.960 -0.006 0.000 0.219 231 G C 1.306 176.216 174.900 0.017 0.000 1.193 231 G CA 1.562 46.657 45.100 -0.009 0.000 0.778 231 G HN 0.396 nan 8.290 nan 0.000 0.589 232 N N 1.110 119.819 118.700 0.016 0.000 2.043 232 N HA -0.043 4.694 4.740 -0.006 0.000 0.193 232 N C 2.418 177.950 175.510 0.037 0.000 1.037 232 N CA 2.243 55.307 53.050 0.024 0.000 0.851 232 N CB -0.526 37.972 38.487 0.019 0.000 1.027 232 N HN 0.301 nan 8.380 nan 0.000 0.422 233 A N -0.144 122.705 122.820 0.048 0.000 1.902 233 A HA -0.057 4.259 4.320 -0.006 0.000 0.217 233 A C 2.465 180.093 177.584 0.073 0.000 1.181 233 A CA 1.573 53.649 52.037 0.065 0.000 0.623 233 A CB -0.897 18.157 19.000 0.089 0.000 0.818 233 A HN 0.206 nan 8.150 nan 0.000 0.443 234 V N 0.846 120.810 119.914 0.083 0.000 2.343 234 V HA -0.278 3.839 4.120 -0.006 0.000 0.247 234 V C 2.459 178.590 176.094 0.061 0.000 1.051 234 V CA 2.392 64.743 62.300 0.085 0.000 1.036 234 V CB -1.074 30.799 31.823 0.083 0.000 0.654 234 V HN 0.781 nan 8.190 nan 0.000 0.451 235 N N 0.253 118.988 118.700 0.058 0.000 2.120 235 N HA -0.145 4.592 4.740 -0.006 0.000 0.188 235 N C 1.673 177.208 175.510 0.041 0.000 1.024 235 N CA 1.632 54.717 53.050 0.058 0.000 0.852 235 N CB -0.292 38.227 38.487 0.053 0.000 1.003 235 N HN 0.450 nan 8.380 nan 0.000 0.424 236 L N -0.350 120.892 121.223 0.032 0.000 2.083 236 L HA -0.077 4.259 4.340 -0.006 0.000 0.209 236 L C 2.465 179.333 176.870 -0.003 0.000 1.083 236 L CA 1.177 56.029 54.840 0.019 0.000 0.752 236 L CB -0.701 41.372 42.059 0.024 0.000 0.899 236 L HN 0.246 nan 8.230 nan 0.000 0.433 237 A N -0.176 122.641 122.820 -0.005 0.000 1.902 237 A HA -0.137 4.179 4.320 -0.006 0.000 0.217 237 A C 2.359 179.891 177.584 -0.086 0.000 1.181 237 A CA 1.666 53.663 52.037 -0.067 0.000 0.623 237 A CB -0.790 18.191 19.000 -0.032 0.000 0.818 237 A HN 0.180 nan 8.150 nan 0.000 0.443 238 V N 0.187 120.092 119.914 -0.015 0.000 2.343 238 V HA -0.264 3.852 4.120 -0.006 0.000 0.247 238 V C 2.569 178.674 176.094 0.019 0.000 1.051 238 V CA 1.996 64.309 62.300 0.023 0.000 1.036 238 V CB -0.732 31.153 31.823 0.104 0.000 0.654 238 V HN 0.571 nan 8.190 nan 0.000 0.451 239 L N -0.315 120.916 121.223 0.013 0.000 2.056 239 L HA -0.197 4.139 4.340 -0.006 0.000 0.207 239 L C 2.572 179.432 176.870 -0.017 0.000 1.078 239 L CA 1.904 56.749 54.840 0.009 0.000 0.749 239 L CB -0.620 41.446 42.059 0.011 0.000 0.901 239 L HN 0.310 nan 8.230 nan 0.000 0.433 240 K N 0.745 121.116 120.400 -0.050 0.000 2.026 240 K HA -0.163 4.153 4.320 -0.006 0.000 0.208 240 K C 2.143 178.683 176.600 -0.101 0.000 1.048 240 K CA 1.264 57.504 56.287 -0.077 0.000 0.929 240 K CB -0.057 32.373 32.500 -0.118 0.000 0.713 240 K HN 0.217 nan 8.250 nan 0.000 0.439 241 L N 0.903 122.041 121.223 -0.141 0.000 2.093 241 L HA -0.172 4.164 4.340 -0.006 0.000 0.208 241 L C 2.345 179.195 176.870 -0.033 0.000 1.085 241 L CA 1.109 55.877 54.840 -0.120 0.000 0.755 241 L CB -0.587 41.384 42.059 -0.146 0.000 0.904 241 L HN 0.333 nan 8.230 nan 0.000 0.435 242 N N 0.538 119.238 118.700 -0.002 0.000 2.106 242 N HA -0.193 4.544 4.740 -0.006 0.000 0.188 242 N C 1.737 177.256 175.510 0.015 0.000 1.029 242 N CA 1.389 54.457 53.050 0.031 0.000 0.848 242 N CB 0.052 38.567 38.487 0.048 0.000 1.007 242 N HN 0.247 nan 8.380 nan 0.000 0.423 243 E N -0.723 119.478 120.200 0.002 0.000 2.204 243 E HA -0.141 4.205 4.350 -0.006 0.000 0.195 243 E C 1.393 177.993 176.600 0.001 0.000 0.990 243 E CA 0.711 57.112 56.400 0.001 0.000 0.821 243 E CB 0.061 29.760 29.700 -0.003 0.000 0.750 243 E HN 0.418 nan 8.360 nan 0.000 0.477 244 Q N -1.100 118.697 119.800 -0.006 0.000 2.432 244 Q HA 0.038 4.374 4.340 -0.006 0.000 0.205 244 Q C 1.399 177.405 176.000 0.009 0.000 0.945 244 Q CA 0.952 56.755 55.803 -0.000 0.000 0.924 244 Q CB 1.151 29.884 28.738 -0.008 0.000 1.016 244 Q HN 0.430 nan 8.270 nan 0.000 0.503 245 G N 0.549 109.358 108.800 0.015 0.000 2.176 245 G HA2 -0.289 3.667 3.960 -0.006 0.000 0.232 245 G HA3 -0.289 3.667 3.960 -0.006 0.000 0.232 245 G C 0.689 175.610 174.900 0.036 0.000 0.986 245 G CA 0.390 45.506 45.100 0.027 0.000 0.643 245 G HN 0.346 nan 8.290 nan 0.000 0.522 246 L N 1.016 122.254 121.223 0.024 0.000 2.012 246 L HA 0.177 4.514 4.340 -0.006 0.000 0.210 246 L C 2.742 179.640 176.870 0.046 0.000 1.073 246 L CA 2.635 57.489 54.840 0.023 0.000 0.748 246 L CB -0.532 41.522 42.059 -0.008 0.000 0.891 246 L HN 0.414 nan 8.230 nan 0.000 0.431 247 L N -0.764 120.500 121.223 0.068 0.000 2.083 247 L HA -0.210 4.126 4.340 -0.006 0.000 0.209 247 L C 2.227 179.213 176.870 0.194 0.000 1.083 247 L CA 1.349 56.280 54.840 0.153 0.000 0.752 247 L CB -0.954 41.226 42.059 0.202 0.000 0.899 247 L HN 0.323 nan 8.230 nan 0.000 0.433 248 D N 0.126 120.601 120.400 0.125 0.000 2.149 248 D HA -0.174 4.463 4.640 -0.006 0.000 0.201 248 D C 2.114 178.494 176.300 0.133 0.000 0.972 248 D CA 1.034 55.101 54.000 0.112 0.000 0.835 248 D CB 0.037 40.880 40.800 0.071 0.000 0.966 248 D HN 0.276 nan 8.370 nan 0.000 0.476 249 K N 0.406 120.873 120.400 0.112 0.000 2.057 249 K HA -0.140 4.176 4.320 -0.006 0.000 0.207 249 K C 2.049 178.740 176.600 0.153 0.000 1.049 249 K CA 0.603 56.954 56.287 0.106 0.000 0.931 249 K CB -0.026 32.514 32.500 0.068 0.000 0.714 249 K HN -0.060 nan 8.250 nan 0.000 0.440 250 L N 1.897 123.229 121.223 0.182 0.000 2.083 250 L HA -0.130 4.206 4.340 -0.006 0.000 0.209 250 L C 2.346 179.567 176.870 0.585 0.000 1.083 250 L CA 1.705 56.718 54.840 0.289 0.000 0.752 250 L CB -0.645 41.417 42.059 0.005 0.000 0.899 250 L HN 0.189 nan 8.230 nan 0.000 0.433 251 K N -0.798 119.903 120.400 0.502 0.000 2.025 251 K HA -0.158 4.159 4.320 -0.006 0.000 0.207 251 K C 1.911 178.712 176.600 0.334 0.000 1.049 251 K CA 1.243 57.715 56.287 0.308 0.000 0.933 251 K CB 0.031 32.455 32.500 -0.127 0.000 0.714 251 K HN 0.314 nan 8.250 nan 0.000 0.438 252 N N 1.415 120.284 118.700 0.282 0.000 2.104 252 N HA -0.209 4.527 4.740 -0.006 0.000 0.190 252 N C 1.636 177.290 175.510 0.240 0.000 1.024 252 N CA 1.189 54.432 53.050 0.322 0.000 0.853 252 N CB -0.190 38.443 38.487 0.242 0.000 1.008 252 N HN 0.308 nan 8.380 nan 0.000 0.424 253 K N 0.024 120.518 120.400 0.157 0.000 2.009 253 K HA -0.150 4.167 4.320 -0.006 0.000 0.210 253 K C 1.541 178.039 176.600 -0.169 0.000 1.049 253 K CA 1.415 57.656 56.287 -0.077 0.000 0.929 253 K CB -0.185 32.176 32.500 -0.231 0.000 0.714 253 K HN 0.188 nan 8.250 nan 0.000 0.440 254 W N -1.032 120.427 121.300 0.265 0.000 3.003 254 W HA 0.080 4.736 4.660 -0.007 0.000 0.257 254 W C 1.834 178.381 176.519 0.046 0.000 1.308 254 W CA -0.594 56.842 57.345 0.151 0.000 1.529 254 W CB 0.113 29.648 29.460 0.125 0.000 1.115 254 W HN 0.210 nan 8.180 nan 0.000 0.659 255 W N -2.186 119.098 121.300 -0.027 0.000 2.780 255 W HA -0.017 4.640 4.660 -0.006 0.000 0.272 255 W C 1.302 177.548 176.519 -0.455 0.000 1.116 255 W CA 0.803 57.934 57.345 -0.357 0.000 1.600 255 W CB -0.499 28.373 29.460 -0.980 0.000 1.086 255 W HN -0.098 nan 8.180 nan 0.000 0.584 256 Y N -0.215 120.298 120.300 0.355 0.000 2.607 256 Y HA 0.067 4.613 4.550 -0.006 0.000 0.276 256 Y C 1.925 177.890 175.900 0.109 0.000 1.117 256 Y CA -0.069 58.148 58.100 0.196 0.000 1.273 256 Y CB -1.109 37.453 38.460 0.169 0.000 1.282 256 Y HN -0.263 nan 8.280 nan 0.000 0.514 257 D N 1.352 121.877 120.400 0.208 0.000 2.158 257 D HA -0.171 4.466 4.640 -0.006 0.000 0.197 257 D C 1.094 177.426 176.300 0.052 0.000 0.995 257 D CA 1.774 55.832 54.000 0.096 0.000 0.846 257 D CB -0.245 40.569 40.800 0.024 0.000 0.941 257 D HN 0.539 nan 8.370 nan 0.000 0.456 258 K N 0.069 120.491 120.400 0.036 0.000 2.576 258 K HA 0.407 4.724 4.320 -0.006 0.000 0.209 258 K C 0.751 177.379 176.600 0.046 0.000 1.049 258 K CA -0.433 55.865 56.287 0.018 0.000 1.140 258 K CB 0.658 33.143 32.500 -0.025 0.000 0.871 258 K HN -0.118 nan 8.250 nan 0.000 0.479 259 G N 2.130 110.980 108.800 0.084 0.000 2.491 259 G HA2 -0.038 3.918 3.960 -0.006 0.000 0.238 259 G HA3 -0.038 3.918 3.960 -0.006 0.000 0.238 259 G C 0.119 175.047 174.900 0.047 0.000 1.277 259 G CA -0.523 44.626 45.100 0.081 0.000 0.851 259 G HN 0.579 nan 8.290 nan 0.000 0.573 260 E N 0.093 120.303 120.200 0.017 0.000 2.624 260 E HA 0.228 4.574 4.350 -0.006 0.000 0.210 260 E C 0.003 176.609 176.600 0.011 0.000 0.997 260 E CA -0.508 55.898 56.400 0.011 0.000 0.999 260 E CB 0.006 29.704 29.700 -0.003 0.000 1.040 260 E HN 0.297 nan 8.360 nan 0.000 0.469 261 c N 0.000 118.614 118.600 0.023 0.000 2.653 261 c HA 0.000 4.566 4.570 -0.006 0.000 0.325 261 c CA 0.000 56.343 56.329 0.023 0.000 1.963 261 c CB 0.000 42.523 42.510 0.022 0.000 2.134 261 c HN 0.000 nan 8.230 nan 0.000 0.568