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 1c2y_1_K DATA FIRST_RESID 1 DATA SEQUENCE MNELEGYVTK AQSFRFAIVV ARFNEFVTRR LMEGALDTFK KYSVNEDIDV DATA SEQUENCE VWVPGAYELG VTAQALGKSG KYHAIVCLGA VVKGDTSHYD AVVNSASSGV DATA SEQUENCE LSAGLNSGVP CVFGVLTCDN MDQAINRAGG KAGNKGAESA LTAIEMASLF DATA SEQUENCE EHHLK 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 0.000 176.310 176.300 0.017 0.000 1.140 1 M CA 0.000 55.307 55.300 0.012 0.000 0.988 1 M CB 0.000 32.606 32.600 0.010 0.000 1.302 2 N N 2.453 121.166 118.700 0.022 0.000 2.621 2 N HA 0.239 4.979 4.740 -0.000 0.000 0.271 2 N C -1.457 174.079 175.510 0.042 0.000 1.181 2 N CA -0.465 52.604 53.050 0.032 0.000 0.805 2 N CB 0.790 39.294 38.487 0.030 0.000 1.351 2 N HN 0.709 nan 8.380 nan 0.000 0.539 3 E N 2.566 122.790 120.200 0.040 0.000 2.168 3 E HA 0.062 4.412 4.350 -0.000 0.000 0.254 3 E C -0.093 176.550 176.600 0.072 0.000 1.228 3 E CA 0.114 56.535 56.400 0.035 0.000 0.956 3 E CB 0.642 30.349 29.700 0.011 0.000 1.031 3 E HN 0.483 nan 8.360 nan 0.000 0.441 4 L N 3.856 125.142 121.223 0.105 0.000 2.356 4 L HA 0.231 4.571 4.340 -0.000 0.000 0.282 4 L C 0.475 177.379 176.870 0.056 0.000 1.132 4 L CA 0.070 55.068 54.840 0.263 0.000 0.923 4 L CB -0.162 42.082 42.059 0.308 0.000 1.278 4 L HN 0.481 nan 8.230 nan 0.000 0.436 5 E N 1.320 121.417 120.200 -0.171 0.000 2.221 5 E HA 0.565 4.915 4.350 -0.000 0.000 0.268 5 E C 0.126 176.339 176.600 -0.645 0.000 0.933 5 E CA -0.661 55.550 56.400 -0.316 0.000 0.809 5 E CB 2.050 31.599 29.700 -0.250 0.000 1.190 5 E HN 0.514 nan 8.360 nan 0.000 0.406 6 G N 0.913 109.456 108.800 -0.429 0.000 2.653 6 G HA2 0.189 4.149 3.960 -0.000 0.000 0.265 6 G HA3 0.189 4.149 3.960 -0.000 0.000 0.265 6 G C -1.289 173.350 174.900 -0.435 0.000 1.237 6 G CA -0.096 44.772 45.100 -0.387 0.000 0.946 6 G HN 0.399 nan 8.290 nan 0.000 0.522 7 Y N -1.091 119.159 120.300 -0.084 0.000 2.350 7 Y HA 0.356 4.906 4.550 -0.000 0.000 0.338 7 Y C 0.767 176.675 175.900 0.013 0.000 0.961 7 Y CA -0.606 57.488 58.100 -0.010 0.000 1.100 7 Y CB 2.357 40.848 38.460 0.052 0.000 1.179 7 Y HN 0.224 nan 8.280 nan 0.000 0.454 8 V N 2.127 122.161 119.914 0.200 0.000 3.235 8 V HA -0.108 4.012 4.120 -0.000 0.000 0.259 8 V C 1.309 177.579 176.094 0.294 0.000 1.133 8 V CA 2.038 64.449 62.300 0.185 0.000 1.128 8 V CB -0.114 31.802 31.823 0.155 0.000 0.757 8 V HN 1.021 nan 8.190 nan 0.000 0.469 9 T N 0.395 115.107 114.554 0.264 0.000 2.896 9 T HA -0.111 4.239 4.350 -0.000 0.000 0.263 9 T C 1.310 176.116 174.700 0.177 0.000 1.050 9 T CA 1.068 63.284 62.100 0.194 0.000 1.140 9 T CB -0.233 68.714 68.868 0.132 0.000 0.877 9 T HN 0.686 nan 8.240 nan 0.000 0.457 10 K N 1.998 122.516 120.400 0.197 0.000 3.226 10 K HA 0.609 4.929 4.320 -0.000 0.000 0.268 10 K C 1.329 178.167 176.600 0.397 0.000 1.217 10 K CA -0.183 56.237 56.287 0.222 0.000 1.242 10 K CB -0.034 32.566 32.500 0.166 0.000 1.389 10 K HN 0.177 nan 8.250 nan 0.000 0.406 11 A N 2.058 125.088 122.820 0.349 0.000 1.822 11 A HA -0.251 4.069 4.320 -0.000 0.000 0.214 11 A C 2.015 179.887 177.584 0.480 0.000 1.245 11 A CA 1.408 53.714 52.037 0.449 0.000 0.608 11 A CB -0.707 18.530 19.000 0.395 0.000 0.896 11 A HN 0.744 nan 8.150 nan 0.000 0.457 12 Q N 1.128 121.110 119.800 0.303 0.000 2.269 12 Q HA -0.380 3.959 4.340 -0.000 0.000 0.221 12 Q C 1.726 177.796 176.000 0.117 0.000 1.064 12 Q CA 3.588 59.506 55.803 0.193 0.000 0.971 12 Q CB -2.150 26.658 28.738 0.117 0.000 1.087 12 Q HN 0.830 nan 8.270 nan 0.000 0.444 13 S N -0.278 115.444 115.700 0.037 0.000 2.442 13 S HA 0.041 4.511 4.470 -0.000 0.000 0.236 13 S C 0.723 175.133 174.600 -0.317 0.000 1.007 13 S CA 0.432 58.523 58.200 -0.182 0.000 0.965 13 S CB -0.447 62.540 63.200 -0.355 0.000 0.773 13 S HN 0.316 nan 8.310 nan 0.000 0.504 14 F N 1.697 121.524 119.950 -0.205 0.000 2.370 14 F HA 0.627 5.154 4.527 -0.000 0.000 0.319 14 F C 0.781 176.370 175.800 -0.352 0.000 1.129 14 F CA -1.165 56.540 58.000 -0.491 0.000 1.109 14 F CB 0.605 39.127 39.000 -0.797 0.000 1.262 14 F HN -0.052 nan 8.300 nan 0.000 0.534 15 R N 1.131 121.643 120.500 0.021 0.000 2.439 15 R HA 0.594 4.934 4.340 -0.000 0.000 0.310 15 R C -1.988 174.195 176.300 -0.194 0.000 0.955 15 R CA -0.259 55.818 56.100 -0.038 0.000 0.853 15 R CB 0.570 30.866 30.300 -0.007 0.000 1.171 15 R HN 0.470 nan 8.270 nan 0.000 0.449 16 F N 1.855 121.900 119.950 0.159 0.000 2.631 16 F HA 0.839 5.366 4.527 -0.000 0.000 0.328 16 F C -0.143 175.593 175.800 -0.107 0.000 1.067 16 F CA -0.918 57.089 58.000 0.012 0.000 0.969 16 F CB 2.435 41.224 39.000 -0.352 0.000 1.332 16 F HN 0.586 nan 8.300 nan 0.000 0.490 17 A N 1.451 124.229 122.820 -0.070 0.000 2.455 17 A HA 0.826 5.146 4.320 -0.000 0.000 0.300 17 A C -1.646 175.820 177.584 -0.197 0.000 1.040 17 A CA -0.478 51.332 52.037 -0.378 0.000 0.697 17 A CB 0.975 19.307 19.000 -1.114 0.000 1.265 17 A HN 0.530 nan 8.150 nan 0.000 0.407 18 I N 1.350 121.818 120.570 -0.170 0.000 2.460 18 I HA 0.565 4.735 4.170 -0.000 0.000 0.298 18 I C -0.408 175.581 176.117 -0.214 0.000 0.989 18 I CA -0.535 60.683 61.300 -0.136 0.000 1.173 18 I CB 2.091 40.027 38.000 -0.107 0.000 1.338 18 I HN 0.333 nan 8.210 nan 0.000 0.456 19 V N 6.060 125.852 119.914 -0.203 0.000 2.483 19 V HA 0.679 4.799 4.120 -0.000 0.000 0.297 19 V C -0.470 175.487 176.094 -0.228 0.000 1.027 19 V CA -0.819 61.358 62.300 -0.205 0.000 0.855 19 V CB 1.664 33.404 31.823 -0.137 0.000 0.995 19 V HN 0.523 nan 8.190 nan 0.000 0.424 20 V N 1.478 121.203 119.914 -0.315 0.000 2.735 20 V HA 1.022 5.142 4.120 -0.000 0.000 0.310 20 V C 0.165 176.229 176.094 -0.049 0.000 1.061 20 V CA -0.896 61.232 62.300 -0.286 0.000 0.913 20 V CB 1.739 33.218 31.823 -0.572 0.000 1.005 20 V HN 1.098 nan 8.190 nan 0.000 0.428 21 A N 3.262 126.124 122.820 0.070 0.000 2.309 21 A HA 0.617 4.937 4.320 -0.000 0.000 0.298 21 A C 1.015 178.826 177.584 0.379 0.000 1.165 21 A CA -0.466 51.702 52.037 0.218 0.000 0.821 21 A CB 0.760 19.854 19.000 0.156 0.000 1.102 21 A HN 1.036 nan 8.150 nan 0.000 0.500 22 R N 1.696 122.451 120.500 0.425 0.000 2.148 22 R HA -0.032 4.308 4.340 -0.000 0.000 0.223 22 R C -0.029 176.418 176.300 0.245 0.000 1.088 22 R CA 0.313 56.613 56.100 0.334 0.000 0.985 22 R CB -0.155 30.216 30.300 0.118 0.000 0.880 22 R HN 0.672 nan 8.270 nan 0.000 0.451 23 F N 2.758 122.783 119.950 0.125 0.000 2.623 23 F HA -0.085 4.442 4.527 -0.000 0.000 0.383 23 F C 0.508 176.371 175.800 0.105 0.000 1.077 23 F CA 0.821 58.876 58.000 0.093 0.000 1.268 23 F CB 0.303 39.354 39.000 0.084 0.000 1.053 23 F HN 0.256 nan 8.300 nan 0.000 0.571 24 N N 2.822 121.594 118.700 0.121 0.000 2.747 24 N HA -0.276 4.464 4.740 -0.000 0.000 0.249 24 N C 1.428 177.061 175.510 0.205 0.000 1.107 24 N CA 1.201 54.377 53.050 0.210 0.000 0.707 24 N CB -1.220 37.486 38.487 0.364 0.000 1.054 24 N HN 0.912 nan 8.380 nan 0.000 0.555 25 E N -0.328 119.962 120.200 0.151 0.000 2.136 25 E HA -0.252 4.098 4.350 -0.000 0.000 0.202 25 E C 1.616 178.310 176.600 0.157 0.000 1.019 25 E CA 1.612 58.108 56.400 0.159 0.000 0.819 25 E CB -0.234 29.509 29.700 0.072 0.000 0.739 25 E HN 0.500 nan 8.360 nan 0.000 0.458 26 F N 0.131 120.104 119.950 0.038 0.000 2.184 26 F HA -0.276 4.251 4.527 -0.000 0.000 0.301 26 F C 1.786 177.615 175.800 0.048 0.000 1.076 26 F CA 1.643 59.663 58.000 0.033 0.000 1.295 26 F CB 0.070 39.080 39.000 0.016 0.000 1.026 26 F HN -0.043 nan 8.300 nan 0.000 0.494 27 V N -1.062 118.980 119.914 0.214 0.000 2.627 27 V HA -0.155 3.965 4.120 -0.000 0.000 0.239 27 V C 2.362 178.497 176.094 0.069 0.000 1.077 27 V CA 1.475 63.857 62.300 0.135 0.000 1.103 27 V CB -0.849 31.086 31.823 0.186 0.000 0.802 27 V HN 0.426 nan 8.190 nan 0.000 0.482 28 T N -0.181 114.440 114.554 0.111 0.000 2.665 28 T HA -0.355 3.995 4.350 -0.000 0.000 0.268 28 T C 1.923 176.669 174.700 0.076 0.000 1.035 28 T CA 2.046 64.200 62.100 0.091 0.000 1.151 28 T CB -0.397 68.565 68.868 0.156 0.000 0.862 28 T HN 0.249 nan 8.240 nan 0.000 0.438 29 R N 1.068 121.649 120.500 0.135 0.000 2.115 29 R HA -0.078 4.262 4.340 -0.000 0.000 0.239 29 R C 2.887 179.203 176.300 0.027 0.000 1.133 29 R CA 1.551 57.738 56.100 0.145 0.000 0.935 29 R CB -0.222 30.136 30.300 0.096 0.000 0.853 29 R HN 0.258 nan 8.270 nan 0.000 0.433 30 R N 0.118 120.598 120.500 -0.033 0.000 2.097 30 R HA -0.169 4.171 4.340 -0.000 0.000 0.236 30 R C 2.214 178.487 176.300 -0.045 0.000 1.135 30 R CA 1.348 57.413 56.100 -0.058 0.000 0.934 30 R CB -1.309 28.941 30.300 -0.084 0.000 0.846 30 R HN 0.223 nan 8.270 nan 0.000 0.431 31 L N 1.296 122.495 121.223 -0.039 0.000 2.010 31 L HA -0.237 4.102 4.340 -0.000 0.000 0.219 31 L C 2.552 179.372 176.870 -0.084 0.000 1.077 31 L CA 1.924 56.729 54.840 -0.059 0.000 0.773 31 L CB -0.739 41.289 42.059 -0.051 0.000 0.892 31 L HN 0.257 nan 8.230 nan 0.000 0.436 32 M N -0.788 118.761 119.600 -0.086 0.000 2.067 32 M HA -0.255 4.225 4.480 -0.000 0.000 0.260 32 M C 2.110 178.368 176.300 -0.070 0.000 1.069 32 M CA 2.032 57.264 55.300 -0.113 0.000 1.117 32 M CB -0.595 31.899 32.600 -0.177 0.000 1.334 32 M HN 0.373 nan 8.290 nan 0.000 0.407 33 E N -0.152 120.026 120.200 -0.038 0.000 2.147 33 E HA -0.203 4.147 4.350 -0.000 0.000 0.199 33 E C 1.916 178.495 176.600 -0.035 0.000 1.005 33 E CA 1.371 57.761 56.400 -0.017 0.000 0.810 33 E CB -0.552 29.141 29.700 -0.012 0.000 0.736 33 E HN 0.777 nan 8.360 nan 0.000 0.460 34 G N 1.167 109.931 108.800 -0.061 0.000 2.433 34 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.216 34 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.216 34 G C 1.716 176.534 174.900 -0.136 0.000 1.186 34 G CA 1.029 46.078 45.100 -0.085 0.000 0.779 34 G HN 0.375 nan 8.290 nan 0.000 0.543 35 A N 0.371 123.087 122.820 -0.174 0.000 1.892 35 A HA -0.034 4.286 4.320 -0.000 0.000 0.218 35 A C 2.404 179.822 177.584 -0.276 0.000 1.188 35 A CA 1.799 53.649 52.037 -0.313 0.000 0.631 35 A CB -0.632 18.224 19.000 -0.240 0.000 0.822 35 A HN 0.322 nan 8.150 nan 0.000 0.447 36 L N 0.548 121.765 121.223 -0.010 0.000 1.963 36 L HA -0.254 4.086 4.340 -0.000 0.000 0.220 36 L C 2.366 179.308 176.870 0.120 0.000 1.076 36 L CA 2.600 57.542 54.840 0.170 0.000 0.772 36 L CB -0.903 41.214 42.059 0.096 0.000 0.892 36 L HN 0.621 nan 8.230 nan 0.000 0.435 37 D N -1.439 118.982 120.400 0.034 0.000 2.160 37 D HA -0.259 4.381 4.640 -0.000 0.000 0.189 37 D C 1.818 178.138 176.300 0.033 0.000 1.003 37 D CA 2.319 56.340 54.000 0.035 0.000 0.846 37 D CB 0.069 40.872 40.800 0.005 0.000 0.949 37 D HN 0.381 nan 8.370 nan 0.000 0.446 38 T N 0.135 114.646 114.554 -0.071 0.000 2.685 38 T HA -0.200 4.150 4.350 -0.000 0.000 0.268 38 T C 1.770 176.460 174.700 -0.016 0.000 1.034 38 T CA 1.346 63.385 62.100 -0.101 0.000 1.149 38 T CB -0.528 68.132 68.868 -0.347 0.000 0.860 38 T HN 0.138 nan 8.240 nan 0.000 0.449 39 F N 1.777 121.719 119.950 -0.014 0.000 2.043 39 F HA -0.112 4.415 4.527 -0.000 0.000 0.297 39 F C 2.390 178.256 175.800 0.109 0.000 1.121 39 F CA 1.135 59.140 58.000 0.007 0.000 1.199 39 F CB -0.570 38.419 39.000 -0.019 0.000 0.968 39 F HN -0.015 nan 8.300 nan 0.000 0.478 40 K N 0.520 121.102 120.400 0.304 0.000 2.032 40 K HA -0.222 4.098 4.320 -0.000 0.000 0.209 40 K C 2.015 178.712 176.600 0.162 0.000 1.048 40 K CA 1.397 57.803 56.287 0.198 0.000 0.927 40 K CB -0.867 31.716 32.500 0.139 0.000 0.712 40 K HN 0.221 nan 8.250 nan 0.000 0.441 41 K N -0.121 120.373 120.400 0.158 0.000 2.160 41 K HA -0.174 4.146 4.320 -0.000 0.000 0.206 41 K C 0.693 177.310 176.600 0.027 0.000 1.047 41 K CA 1.319 57.667 56.287 0.101 0.000 0.930 41 K CB -0.093 32.499 32.500 0.154 0.000 0.720 41 K HN 0.078 nan 8.250 nan 0.000 0.450 42 Y N 1.196 121.527 120.300 0.053 0.000 2.882 42 Y HA 0.074 4.624 4.550 -0.000 0.000 0.361 42 Y C 0.628 176.595 175.900 0.111 0.000 1.058 42 Y CA 0.115 58.256 58.100 0.068 0.000 1.575 42 Y CB -0.352 38.138 38.460 0.049 0.000 1.383 42 Y HN 0.206 nan 8.280 nan 0.000 0.515 43 S N -2.740 113.038 115.700 0.131 0.000 2.967 43 S HA -0.264 4.206 4.470 -0.000 0.000 0.297 43 S C 0.350 175.052 174.600 0.170 0.000 1.312 43 S CA 0.682 58.953 58.200 0.119 0.000 1.163 43 S CB -2.287 60.958 63.200 0.075 0.000 1.377 43 S HN 0.268 nan 8.310 nan 0.000 0.724 44 V N 2.116 122.179 119.914 0.250 0.000 2.655 44 V HA 0.519 4.639 4.120 -0.000 0.000 0.300 44 V C 0.219 176.424 176.094 0.185 0.000 1.044 44 V CA 0.269 62.729 62.300 0.267 0.000 1.095 44 V CB 1.293 33.358 31.823 0.404 0.000 0.952 44 V HN 0.625 nan 8.190 nan 0.000 0.485 45 N N 4.525 123.310 118.700 0.142 0.000 2.572 45 N HA 0.372 5.112 4.740 -0.000 0.000 0.287 45 N C -0.749 174.800 175.510 0.064 0.000 1.136 45 N CA -0.292 52.815 53.050 0.094 0.000 0.900 45 N CB 1.804 40.336 38.487 0.075 0.000 1.484 45 N HN 0.818 nan 8.380 nan 0.000 0.526 46 E N 1.431 121.665 120.200 0.056 0.000 3.042 46 E HA 0.065 4.415 4.350 -0.000 0.000 0.144 46 E C -1.266 175.359 176.600 0.041 0.000 0.893 46 E CA -0.145 56.277 56.400 0.037 0.000 1.422 46 E CB 0.069 29.786 29.700 0.029 0.000 0.997 46 E HN 0.528 nan 8.360 nan 0.000 0.420 47 D N 1.836 122.262 120.400 0.043 0.000 2.720 47 D HA -0.200 4.440 4.640 -0.000 0.000 0.229 47 D C 0.290 176.611 176.300 0.035 0.000 1.198 47 D CA 0.919 54.944 54.000 0.041 0.000 0.639 47 D CB -0.746 40.079 40.800 0.041 0.000 1.003 47 D HN 0.500 nan 8.370 nan 0.000 0.411 48 I N -1.773 118.802 120.570 0.008 0.000 3.384 48 I HA -0.216 3.954 4.170 -0.000 0.000 0.361 48 I C -0.043 176.075 176.117 0.002 0.000 1.146 48 I CA 0.613 61.900 61.300 -0.021 0.000 1.572 48 I CB -0.235 37.648 38.000 -0.195 0.000 1.239 48 I HN 0.043 nan 8.210 nan 0.000 0.473 49 D N 6.274 126.688 120.400 0.024 0.000 2.308 49 D HA 0.475 5.115 4.640 -0.000 0.000 0.251 49 D C 0.241 176.483 176.300 -0.096 0.000 1.127 49 D CA -0.237 53.764 54.000 0.000 0.000 0.876 49 D CB 1.443 42.276 40.800 0.055 0.000 1.176 49 D HN 0.657 nan 8.370 nan 0.000 0.446 50 V N 0.197 120.059 119.914 -0.086 0.000 2.357 50 V HA 0.569 4.689 4.120 -0.000 0.000 0.284 50 V C -0.362 175.617 176.094 -0.191 0.000 1.018 50 V CA -0.886 61.303 62.300 -0.186 0.000 0.841 50 V CB 1.443 33.136 31.823 -0.216 0.000 0.991 50 V HN 0.234 nan 8.190 nan 0.000 0.437 51 V N 5.153 124.933 119.914 -0.224 0.000 2.370 51 V HA 0.422 4.542 4.120 -0.000 0.000 0.283 51 V C -0.541 175.467 176.094 -0.143 0.000 1.023 51 V CA -0.427 61.806 62.300 -0.113 0.000 0.857 51 V CB 1.229 33.006 31.823 -0.076 0.000 0.985 51 V HN 0.969 nan 8.190 nan 0.000 0.443 52 W N 4.591 125.894 121.300 0.005 0.000 2.338 52 W HA 0.626 5.286 4.660 -0.000 0.000 0.307 52 W C -0.036 176.495 176.519 0.020 0.000 1.167 52 W CA -0.567 56.785 57.345 0.012 0.000 1.208 52 W CB 1.726 31.195 29.460 0.016 0.000 1.228 52 W HN 0.548 nan 8.180 nan 0.000 0.499 53 V N 2.642 122.739 119.914 0.306 0.000 2.823 53 V HA 0.544 4.664 4.120 -0.000 0.000 0.312 53 V C -1.773 174.463 176.094 0.236 0.000 1.072 53 V CA -2.448 59.975 62.300 0.206 0.000 0.937 53 V CB 2.096 33.996 31.823 0.129 0.000 1.013 53 V HN 0.398 nan 8.190 nan 0.000 0.430 54 P HA 0.079 nan 4.420 nan 0.000 0.215 54 P C 0.675 178.115 177.300 0.233 0.000 1.157 54 P CA 1.790 65.001 63.100 0.185 0.000 0.863 54 P CB 0.265 32.046 31.700 0.135 0.000 0.787 55 G N -2.067 106.852 108.800 0.199 0.000 2.533 55 G HA2 0.475 4.435 3.960 -0.000 0.000 0.304 55 G HA3 0.475 4.435 3.960 -0.000 0.000 0.304 55 G C 0.875 175.853 174.900 0.129 0.000 1.263 55 G CA 0.057 45.267 45.100 0.184 0.000 0.964 55 G HN 0.108 nan 8.290 nan 0.000 0.479 56 A N 0.143 123.001 122.820 0.064 0.000 1.986 56 A HA -0.147 4.173 4.320 -0.000 0.000 0.220 56 A C 1.893 179.505 177.584 0.045 0.000 1.171 56 A CA 2.045 54.091 52.037 0.015 0.000 0.640 56 A CB -0.795 18.175 19.000 -0.050 0.000 0.811 56 A HN 0.828 nan 8.150 nan 0.000 0.451 57 Y N 0.679 120.964 120.300 -0.025 0.000 2.114 57 Y HA -0.273 4.277 4.550 -0.000 0.000 0.282 57 Y C 2.324 178.227 175.900 0.005 0.000 1.165 57 Y CA 2.386 60.480 58.100 -0.010 0.000 1.148 57 Y CB -0.172 38.288 38.460 -0.000 0.000 0.972 57 Y HN 0.381 nan 8.280 nan 0.000 0.504 58 E N 0.278 120.608 120.200 0.216 0.000 2.130 58 E HA -0.229 4.121 4.350 -0.000 0.000 0.196 58 E C 2.244 178.875 176.600 0.051 0.000 0.998 58 E CA 1.371 57.856 56.400 0.141 0.000 0.806 58 E CB -0.651 29.129 29.700 0.133 0.000 0.738 58 E HN 0.519 nan 8.360 nan 0.000 0.459 59 L N 0.062 121.294 121.223 0.015 0.000 2.030 59 L HA -0.318 4.022 4.340 -0.000 0.000 0.222 59 L C 2.329 179.183 176.870 -0.026 0.000 1.082 59 L CA 1.705 56.531 54.840 -0.023 0.000 0.785 59 L CB -1.461 40.564 42.059 -0.057 0.000 0.895 59 L HN 0.328 nan 8.230 nan 0.000 0.439 60 G N 0.515 109.286 108.800 -0.048 0.000 2.812 60 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.218 60 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.218 60 G C 1.572 176.463 174.900 -0.015 0.000 1.287 60 G CA 2.394 47.466 45.100 -0.047 0.000 0.796 60 G HN 0.376 nan 8.290 nan 0.000 0.649 61 V N -1.210 118.704 119.914 0.000 0.000 2.332 61 V HA -0.184 3.936 4.120 -0.000 0.000 0.248 61 V C 2.707 178.814 176.094 0.022 0.000 1.055 61 V CA 3.003 65.314 62.300 0.019 0.000 1.038 61 V CB -1.624 30.222 31.823 0.038 0.000 0.651 61 V HN 0.373 nan 8.190 nan 0.000 0.450 62 T N 1.191 115.758 114.554 0.021 0.000 2.665 62 T HA -0.168 4.182 4.350 -0.000 0.000 0.268 62 T C 2.199 176.900 174.700 0.001 0.000 1.035 62 T CA 2.439 64.548 62.100 0.016 0.000 1.151 62 T CB -0.762 68.114 68.868 0.013 0.000 0.862 62 T HN 0.834 nan 8.240 nan 0.000 0.438 63 A N 1.353 124.167 122.820 -0.010 0.000 1.858 63 A HA -0.206 4.114 4.320 -0.000 0.000 0.216 63 A C 2.276 179.867 177.584 0.011 0.000 1.190 63 A CA 2.300 54.328 52.037 -0.015 0.000 0.617 63 A CB -1.092 17.899 19.000 -0.015 0.000 0.827 63 A HN 0.529 nan 8.150 nan 0.000 0.443 64 Q N -0.012 119.798 119.800 0.016 0.000 2.084 64 Q HA -0.274 4.066 4.340 -0.000 0.000 0.215 64 Q C 1.971 177.994 176.000 0.038 0.000 1.020 64 Q CA 3.316 59.135 55.803 0.026 0.000 0.887 64 Q CB -0.715 28.036 28.738 0.021 0.000 0.975 64 Q HN 0.616 nan 8.270 nan 0.000 0.413 65 A N 0.333 123.175 122.820 0.038 0.000 1.829 65 A HA -0.195 4.125 4.320 -0.000 0.000 0.216 65 A C 2.194 179.822 177.584 0.074 0.000 1.207 65 A CA 1.860 53.926 52.037 0.050 0.000 0.622 65 A CB -1.236 17.793 19.000 0.047 0.000 0.846 65 A HN 0.521 nan 8.150 nan 0.000 0.447 66 L N -0.622 120.648 121.223 0.077 0.000 2.064 66 L HA -0.280 4.060 4.340 -0.000 0.000 0.216 66 L C 2.766 179.755 176.870 0.199 0.000 1.077 66 L CA 1.511 56.437 54.840 0.144 0.000 0.766 66 L CB -1.231 40.814 42.059 -0.025 0.000 0.890 66 L HN 0.590 nan 8.230 nan 0.000 0.435 67 G N -0.114 108.754 108.800 0.113 0.000 2.433 67 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.216 67 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.216 67 G C 1.654 176.611 174.900 0.095 0.000 1.186 67 G CA 0.497 45.664 45.100 0.112 0.000 0.779 67 G HN 0.306 nan 8.290 nan 0.000 0.543 68 K N 0.959 121.402 120.400 0.072 0.000 2.280 68 K HA -0.064 4.256 4.320 -0.000 0.000 0.202 68 K C 2.748 179.372 176.600 0.040 0.000 1.047 68 K CA 1.123 57.441 56.287 0.051 0.000 0.942 68 K CB -0.063 32.462 32.500 0.041 0.000 0.739 68 K HN 0.458 nan 8.250 nan 0.000 0.457 69 S N -0.039 115.695 115.700 0.057 0.000 2.547 69 S HA -0.053 4.417 4.470 -0.000 0.000 0.235 69 S C 1.601 176.179 174.600 -0.037 0.000 0.980 69 S CA 0.801 59.015 58.200 0.022 0.000 0.941 69 S CB -0.456 62.778 63.200 0.057 0.000 0.763 69 S HN 0.447 nan 8.310 nan 0.000 0.532 70 G N 1.678 110.465 108.800 -0.021 0.000 2.200 70 G HA2 -0.387 3.573 3.960 -0.000 0.000 0.268 70 G HA3 -0.387 3.573 3.960 -0.000 0.000 0.268 70 G C 0.860 175.644 174.900 -0.194 0.000 0.986 70 G CA 1.053 46.111 45.100 -0.071 0.000 0.677 70 G HN 0.639 nan 8.290 nan 0.000 0.532 71 K N -1.318 118.901 120.400 -0.303 0.000 2.167 71 K HA 0.130 4.450 4.320 -0.000 0.000 0.203 71 K C 0.611 176.739 176.600 -0.788 0.000 1.052 71 K CA 0.882 56.808 56.287 -0.601 0.000 0.956 71 K CB 0.129 32.127 32.500 -0.838 0.000 0.735 71 K HN 0.552 nan 8.250 nan 0.000 0.451 72 Y N -0.846 119.344 120.300 -0.184 0.000 2.528 72 Y HA 0.212 4.762 4.550 -0.000 0.000 0.335 72 Y C 1.095 176.831 175.900 -0.274 0.000 1.093 72 Y CA -0.889 57.082 58.100 -0.215 0.000 1.134 72 Y CB 0.908 39.330 38.460 -0.064 0.000 1.253 72 Y HN -0.070 nan 8.280 nan 0.000 0.478 73 H N 0.194 119.308 119.070 0.074 0.000 2.547 73 H HA 0.600 5.156 4.556 -0.000 0.000 0.272 73 H C -0.172 175.222 175.328 0.111 0.000 0.971 73 H CA 0.607 56.705 56.048 0.083 0.000 1.245 73 H CB 0.612 30.419 29.762 0.075 0.000 1.440 73 H HN 0.603 nan 8.280 nan 0.000 0.540 74 A N 1.318 124.321 122.820 0.304 0.000 2.555 74 A HA 0.508 4.828 4.320 -0.000 0.000 0.297 74 A C -1.465 176.302 177.584 0.305 0.000 1.060 74 A CA -0.835 51.381 52.037 0.298 0.000 0.710 74 A CB 1.235 20.461 19.000 0.376 0.000 1.282 74 A HN 0.190 nan 8.150 nan 0.000 0.399 75 I N 0.280 120.930 120.570 0.134 0.000 2.509 75 I HA 0.803 4.973 4.170 -0.000 0.000 0.293 75 I C -0.724 175.402 176.117 0.015 0.000 1.020 75 I CA -1.167 60.152 61.300 0.032 0.000 1.088 75 I CB 0.864 38.830 38.000 -0.057 0.000 1.267 75 I HN 0.498 nan 8.210 nan 0.000 0.430 76 V N 6.041 125.952 119.914 -0.005 0.000 2.417 76 V HA 0.546 4.666 4.120 -0.000 0.000 0.291 76 V C -0.301 175.739 176.094 -0.090 0.000 1.024 76 V CA -0.153 62.122 62.300 -0.041 0.000 0.861 76 V CB 1.295 33.099 31.823 -0.031 0.000 0.985 76 V HN 0.995 nan 8.190 nan 0.000 0.436 77 C N 7.606 126.838 119.300 -0.114 0.000 2.303 77 C HA 0.761 5.221 4.460 -0.000 0.000 0.326 77 C C -0.368 174.495 174.990 -0.212 0.000 1.285 77 C CA -1.062 57.864 59.018 -0.154 0.000 1.675 77 C CB 0.114 27.770 27.740 -0.140 0.000 2.289 77 C HN 0.694 nan 8.230 nan 0.000 0.512 78 L N 2.964 124.067 121.223 -0.199 0.000 2.346 78 L HA 0.982 5.322 4.340 -0.000 0.000 0.274 78 L C 0.545 177.316 176.870 -0.165 0.000 1.007 78 L CA 0.498 55.219 54.840 -0.199 0.000 0.818 78 L CB 1.654 43.608 42.059 -0.174 0.000 1.284 78 L HN 1.067 nan 8.230 nan 0.000 0.424 79 G N 0.948 109.655 108.800 -0.156 0.000 2.451 79 G HA2 0.749 4.709 3.960 -0.000 0.000 0.292 79 G HA3 0.749 4.709 3.960 -0.000 0.000 0.292 79 G C -2.285 172.576 174.900 -0.065 0.000 1.427 79 G CA 0.003 45.054 45.100 -0.081 0.000 0.792 79 G HN 0.766 nan 8.290 nan 0.000 0.498 80 A N -0.774 122.055 122.820 0.015 0.000 2.429 80 A HA 0.758 5.078 4.320 -0.000 0.000 0.289 80 A C -1.248 176.380 177.584 0.073 0.000 1.043 80 A CA -0.255 51.811 52.037 0.047 0.000 0.722 80 A CB 1.828 20.887 19.000 0.098 0.000 1.243 80 A HN 2.141 nan 8.150 nan 0.000 0.415 81 V N 5.107 125.053 119.914 0.054 0.000 2.357 81 V HA 0.610 4.730 4.120 -0.000 0.000 0.281 81 V C -0.298 175.941 176.094 0.242 0.000 1.015 81 V CA -0.389 61.946 62.300 0.057 0.000 0.827 81 V CB 1.142 32.923 31.823 -0.071 0.000 1.018 81 V HN 1.421 nan 8.190 nan 0.000 0.432 82 V N 3.800 123.861 119.914 0.245 0.000 2.583 82 V HA 0.499 4.619 4.120 -0.000 0.000 0.287 82 V C 0.542 176.762 176.094 0.210 0.000 1.051 82 V CA -0.703 61.734 62.300 0.229 0.000 1.010 82 V CB 1.074 32.985 31.823 0.147 0.000 0.988 82 V HN 0.968 nan 8.190 nan 0.000 0.478 83 K N 3.871 124.224 120.400 -0.079 0.000 2.021 83 K HA 0.242 4.562 4.320 -0.000 0.000 0.238 83 K C 1.301 177.787 176.600 -0.190 0.000 1.149 83 K CA 0.634 56.573 56.287 -0.581 0.000 1.105 83 K CB -0.251 31.614 32.500 -1.058 0.000 1.246 83 K HN 1.022 nan 8.250 nan 0.000 0.307 84 G N 3.241 112.027 108.800 -0.022 0.000 2.454 84 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.214 84 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.214 84 G C 0.513 175.404 174.900 -0.015 0.000 1.217 84 G CA 0.942 46.048 45.100 0.011 0.000 0.799 84 G HN 0.635 nan 8.290 nan 0.000 0.538 85 D N -1.366 119.038 120.400 0.007 0.000 2.874 85 D HA 0.077 4.717 4.640 -0.000 0.000 0.165 85 D C 1.137 177.452 176.300 0.026 0.000 1.410 85 D CA 0.683 54.688 54.000 0.007 0.000 1.561 85 D CB -0.466 40.347 40.800 0.022 0.000 1.417 85 D HN 0.348 nan 8.370 nan 0.000 0.196 86 T N -0.047 114.551 114.554 0.073 0.000 2.698 86 T HA 0.080 4.430 4.350 -0.000 0.000 0.295 86 T C 1.473 176.265 174.700 0.153 0.000 1.007 86 T CA 0.343 62.505 62.100 0.103 0.000 0.980 86 T CB 0.986 69.930 68.868 0.126 0.000 1.036 86 T HN 0.148 nan 8.240 nan 0.000 0.526 87 S N -0.753 115.026 115.700 0.132 0.000 2.500 87 S HA -0.231 4.239 4.470 -0.000 0.000 0.239 87 S C 1.806 176.502 174.600 0.159 0.000 0.989 87 S CA 0.980 59.264 58.200 0.140 0.000 0.951 87 S CB -1.112 62.135 63.200 0.078 0.000 0.759 87 S HN 0.814 nan 8.310 nan 0.000 0.523 88 H N 0.582 119.711 119.070 0.099 0.000 2.362 88 H HA -0.224 4.332 4.556 -0.000 0.000 0.294 88 H C 1.742 177.129 175.328 0.098 0.000 1.113 88 H CA 2.259 58.354 56.048 0.078 0.000 1.253 88 H CB -0.781 29.019 29.762 0.063 0.000 1.363 88 H HN 0.704 nan 8.280 nan 0.000 0.494 89 Y N 2.128 122.518 120.300 0.149 0.000 2.014 89 Y HA -0.321 4.229 4.550 -0.000 0.000 0.272 89 Y C 2.376 178.306 175.900 0.051 0.000 1.164 89 Y CA 2.361 60.511 58.100 0.083 0.000 1.114 89 Y CB -0.678 37.818 38.460 0.060 0.000 0.961 89 Y HN 0.221 nan 8.280 nan 0.000 0.489 90 D N 0.516 120.966 120.400 0.084 0.000 2.137 90 D HA -0.335 4.305 4.640 -0.000 0.000 0.189 90 D C 2.332 178.576 176.300 -0.093 0.000 0.998 90 D CA 1.878 55.845 54.000 -0.054 0.000 0.839 90 D CB -0.977 39.859 40.800 0.061 0.000 0.962 90 D HN 0.535 nan 8.370 nan 0.000 0.446 91 A N 1.205 123.992 122.820 -0.056 0.000 1.882 91 A HA -0.274 4.046 4.320 -0.000 0.000 0.220 91 A C 2.687 180.256 177.584 -0.026 0.000 1.253 91 A CA 2.858 54.853 52.037 -0.069 0.000 0.664 91 A CB -1.191 17.695 19.000 -0.191 0.000 0.838 91 A HN 0.175 nan 8.150 nan 0.000 0.460 92 V N -0.520 119.384 119.914 -0.015 0.000 2.220 92 V HA -0.297 3.823 4.120 -0.000 0.000 0.246 92 V C 2.562 178.621 176.094 -0.058 0.000 1.049 92 V CA 2.176 64.504 62.300 0.047 0.000 1.003 92 V CB -1.180 30.659 31.823 0.028 0.000 0.634 92 V HN 0.410 nan 8.190 nan 0.000 0.444 93 V N 0.944 120.752 119.914 -0.176 0.000 2.277 93 V HA -0.359 3.761 4.120 -0.000 0.000 0.253 93 V C 2.334 178.368 176.094 -0.101 0.000 1.067 93 V CA 2.523 64.704 62.300 -0.197 0.000 1.047 93 V CB -0.999 30.563 31.823 -0.434 0.000 0.649 93 V HN 0.608 nan 8.190 nan 0.000 0.447 94 N N 0.149 118.784 118.700 -0.110 0.000 2.039 94 N HA -0.126 4.614 4.740 -0.000 0.000 0.193 94 N C 2.099 177.551 175.510 -0.097 0.000 1.044 94 N CA 1.859 54.855 53.050 -0.090 0.000 0.847 94 N CB -0.667 37.775 38.487 -0.074 0.000 1.030 94 N HN 0.443 nan 8.380 nan 0.000 0.422 95 S N 1.439 117.063 115.700 -0.126 0.000 2.372 95 S HA -0.182 4.288 4.470 -0.000 0.000 0.227 95 S C 2.148 176.599 174.600 -0.249 0.000 1.044 95 S CA 1.446 59.485 58.200 -0.268 0.000 1.050 95 S CB -0.541 62.342 63.200 -0.528 0.000 0.901 95 S HN 0.539 nan 8.310 nan 0.000 0.447 96 A N 1.308 124.037 122.820 -0.151 0.000 1.842 96 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 96 A C 2.327 179.976 177.584 0.108 0.000 1.206 96 A CA 2.357 54.365 52.037 -0.047 0.000 0.630 96 A CB -1.558 17.441 19.000 -0.002 0.000 0.839 96 A HN 0.489 nan 8.150 nan 0.000 0.447 97 S N -0.761 115.073 115.700 0.224 0.000 2.377 97 S HA -0.246 4.224 4.470 -0.000 0.000 0.224 97 S C 2.374 176.972 174.600 -0.005 0.000 1.042 97 S CA 2.513 60.807 58.200 0.157 0.000 1.086 97 S CB -0.759 62.334 63.200 -0.180 0.000 0.995 97 S HN 0.761 nan 8.310 nan 0.000 0.428 98 S N 0.313 115.975 115.700 -0.064 0.000 2.372 98 S HA -0.097 4.373 4.470 -0.000 0.000 0.227 98 S C 2.013 176.579 174.600 -0.056 0.000 1.044 98 S CA 2.077 60.232 58.200 -0.074 0.000 1.050 98 S CB -1.447 61.699 63.200 -0.089 0.000 0.901 98 S HN 0.760 nan 8.310 nan 0.000 0.447 99 G N 0.972 109.727 108.800 -0.075 0.000 2.545 99 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.217 99 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.217 99 G C 1.533 176.425 174.900 -0.014 0.000 1.218 99 G CA 1.328 46.386 45.100 -0.070 0.000 0.787 99 G HN 0.497 nan 8.290 nan 0.000 0.571 100 V N 0.685 120.620 119.914 0.035 0.000 2.380 100 V HA -0.188 3.932 4.120 -0.000 0.000 0.251 100 V C 2.712 178.837 176.094 0.053 0.000 1.063 100 V CA 1.787 64.131 62.300 0.074 0.000 1.055 100 V CB -0.580 31.369 31.823 0.209 0.000 0.657 100 V HN 0.336 nan 8.190 nan 0.000 0.455 101 L N 0.199 121.438 121.223 0.027 0.000 1.948 101 L HA -0.144 4.196 4.340 -0.000 0.000 0.212 101 L C 2.637 179.509 176.870 0.004 0.000 1.074 101 L CA 2.418 57.256 54.840 -0.003 0.000 0.753 101 L CB -1.018 41.015 42.059 -0.043 0.000 0.888 101 L HN 0.300 nan 8.230 nan 0.000 0.432 102 S N 0.018 115.714 115.700 -0.007 0.000 2.378 102 S HA -0.344 4.126 4.470 -0.000 0.000 0.229 102 S C 2.047 176.655 174.600 0.013 0.000 1.052 102 S CA 1.620 59.819 58.200 -0.002 0.000 1.084 102 S CB -1.015 62.177 63.200 -0.013 0.000 0.950 102 S HN 0.706 nan 8.310 nan 0.000 0.440 103 A N 1.641 124.469 122.820 0.013 0.000 1.859 103 A HA -0.068 4.252 4.320 -0.000 0.000 0.218 103 A C 2.439 180.045 177.584 0.038 0.000 1.209 103 A CA 2.159 54.210 52.037 0.023 0.000 0.639 103 A CB -1.747 17.264 19.000 0.019 0.000 0.835 103 A HN 0.560 nan 8.150 nan 0.000 0.450 104 G N -0.379 108.445 108.800 0.040 0.000 2.513 104 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.219 104 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.219 104 G C 1.431 176.374 174.900 0.071 0.000 1.160 104 G CA 1.288 46.421 45.100 0.055 0.000 0.767 104 G HN 0.341 nan 8.290 nan 0.000 0.571 105 L N 0.996 122.252 121.223 0.054 0.000 1.994 105 L HA -0.064 4.276 4.340 -0.000 0.000 0.208 105 L C 2.688 179.592 176.870 0.057 0.000 1.071 105 L CA 1.676 56.550 54.840 0.057 0.000 0.745 105 L CB -1.503 40.576 42.059 0.034 0.000 0.892 105 L HN 0.212 nan 8.230 nan 0.000 0.431 106 N N 0.193 118.919 118.700 0.043 0.000 2.120 106 N HA -0.151 4.589 4.740 -0.000 0.000 0.188 106 N C 1.989 177.529 175.510 0.050 0.000 1.024 106 N CA 1.668 54.742 53.050 0.039 0.000 0.852 106 N CB -0.401 38.104 38.487 0.029 0.000 1.003 106 N HN 0.426 nan 8.380 nan 0.000 0.424 107 S N -0.959 114.777 115.700 0.060 0.000 2.461 107 S HA 0.141 4.611 4.470 -0.000 0.000 0.228 107 S C 1.609 176.267 174.600 0.097 0.000 1.005 107 S CA 0.761 59.003 58.200 0.071 0.000 0.942 107 S CB -0.280 62.964 63.200 0.073 0.000 0.776 107 S HN 0.463 nan 8.310 nan 0.000 0.514 108 G N 0.375 109.245 108.800 0.117 0.000 2.155 108 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.257 108 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.257 108 G C 0.005 175.062 174.900 0.262 0.000 0.983 108 G CA 0.301 45.505 45.100 0.173 0.000 0.676 108 G HN 0.844 nan 8.290 nan 0.000 0.528 109 V N 0.516 120.541 119.914 0.185 0.000 2.459 109 V HA 0.494 4.614 4.120 -0.000 0.000 0.295 109 V C -1.968 174.175 176.094 0.082 0.000 1.029 109 V CA -2.089 60.310 62.300 0.164 0.000 0.874 109 V CB 2.078 33.978 31.823 0.129 0.000 0.985 109 V HN 0.031 nan 8.190 nan 0.000 0.438 110 P HA 0.130 nan 4.420 nan 0.000 0.262 110 P C -0.799 176.493 177.300 -0.013 0.000 1.199 110 P CA 0.082 63.125 63.100 -0.096 0.000 0.763 110 P CB 0.093 31.625 31.700 -0.280 0.000 0.790 111 C N 4.699 124.001 119.300 0.002 0.000 2.316 111 C HA 0.306 4.766 4.460 -0.000 0.000 0.324 111 C C 0.266 175.266 174.990 0.018 0.000 1.226 111 C CA -0.714 58.313 59.018 0.015 0.000 1.450 111 C CB 0.539 28.295 27.740 0.026 0.000 2.123 111 C HN 0.318 nan 8.230 nan 0.000 0.454 112 V N 3.634 123.547 119.914 -0.000 0.000 2.488 112 V HA 0.101 4.221 4.120 -0.000 0.000 0.277 112 V C 0.089 176.197 176.094 0.024 0.000 1.046 112 V CA -0.047 62.253 62.300 0.001 0.000 0.986 112 V CB 0.486 32.279 31.823 -0.051 0.000 0.989 112 V HN 0.776 nan 8.190 nan 0.000 0.475 113 F N 4.843 124.751 119.950 -0.070 0.000 2.619 113 F HA 0.515 5.042 4.527 -0.000 0.000 0.350 113 F C 1.118 176.876 175.800 -0.069 0.000 1.259 113 F CA -0.514 57.446 58.000 -0.067 0.000 1.204 113 F CB 0.079 39.042 39.000 -0.062 0.000 1.556 113 F HN 0.521 nan 8.300 nan 0.000 0.650 114 G N 5.231 113.850 108.800 -0.301 0.000 4.198 114 G HA2 0.403 4.363 3.960 -0.000 0.000 0.282 114 G HA3 0.403 4.363 3.960 -0.000 0.000 0.282 114 G C -1.143 173.536 174.900 -0.368 0.000 1.262 114 G CA -0.182 44.769 45.100 -0.249 0.000 1.473 114 G HN 0.497 nan 8.290 nan 0.000 0.624 115 V N 1.376 120.908 119.914 -0.636 0.000 2.540 115 V HA 0.626 4.746 4.120 -0.000 0.000 0.302 115 V C -0.335 175.620 176.094 -0.233 0.000 1.035 115 V CA -1.114 60.879 62.300 -0.513 0.000 0.873 115 V CB 1.501 32.888 31.823 -0.727 0.000 0.992 115 V HN 0.230 nan 8.190 nan 0.000 0.428 116 L N 5.872 127.042 121.223 -0.088 0.000 2.380 116 L HA 0.498 4.838 4.340 -0.000 0.000 0.273 116 L C 0.751 177.661 176.870 0.066 0.000 1.138 116 L CA 0.212 55.064 54.840 0.020 0.000 0.832 116 L CB 1.524 43.605 42.059 0.037 0.000 1.124 116 L HN 0.923 nan 8.230 nan 0.000 0.454 117 T N -1.884 112.744 114.554 0.125 0.000 3.697 117 T HA 0.289 4.639 4.350 -0.000 0.000 0.260 117 T C -0.044 174.805 174.700 0.249 0.000 0.998 117 T CA -0.620 61.587 62.100 0.178 0.000 1.128 117 T CB -0.333 68.617 68.868 0.137 0.000 1.082 117 T HN 0.434 nan 8.240 nan 0.000 0.541 118 C N 1.318 120.731 119.300 0.189 0.000 2.470 118 C HA 0.413 4.873 4.460 -0.000 0.000 0.350 118 C C 1.728 176.790 174.990 0.121 0.000 1.341 118 C CA -0.434 58.667 59.018 0.138 0.000 2.440 118 C CB 0.907 28.701 27.740 0.089 0.000 2.295 118 C HN 0.640 nan 8.230 nan 0.000 0.645 119 D N 0.863 121.279 120.400 0.027 0.000 2.121 119 D HA -0.018 4.622 4.640 -0.000 0.000 0.209 119 D C 0.314 176.591 176.300 -0.038 0.000 0.981 119 D CA 1.256 55.211 54.000 -0.076 0.000 0.875 119 D CB -0.430 40.318 40.800 -0.088 0.000 1.016 119 D HN 0.773 nan 8.370 nan 0.000 0.452 120 N N -0.082 118.609 118.700 -0.014 0.000 2.515 120 N HA 0.090 4.830 4.740 -0.000 0.000 0.279 120 N C 0.708 176.231 175.510 0.022 0.000 1.164 120 N CA -0.422 52.627 53.050 -0.003 0.000 0.982 120 N CB 1.243 39.724 38.487 -0.010 0.000 1.170 120 N HN -0.177 nan 8.380 nan 0.000 0.474 121 M N 0.515 120.127 119.600 0.021 0.000 2.089 121 M HA -0.246 4.234 4.480 -0.000 0.000 0.257 121 M C 1.419 177.740 176.300 0.035 0.000 1.071 121 M CA 1.771 57.090 55.300 0.032 0.000 1.096 121 M CB -0.984 31.613 32.600 -0.005 0.000 1.330 121 M HN 0.850 nan 8.290 nan 0.000 0.403 122 D N -0.849 119.561 120.400 0.016 0.000 2.116 122 D HA -0.252 4.388 4.640 -0.000 0.000 0.193 122 D C 1.776 178.097 176.300 0.034 0.000 0.998 122 D CA 1.996 56.010 54.000 0.022 0.000 0.836 122 D CB -0.136 40.669 40.800 0.009 0.000 0.951 122 D HN 0.656 nan 8.370 nan 0.000 0.449 123 Q N 0.306 120.125 119.800 0.031 0.000 2.096 123 Q HA -0.168 4.172 4.340 -0.000 0.000 0.204 123 Q C 2.371 178.399 176.000 0.047 0.000 0.982 123 Q CA 1.677 57.501 55.803 0.035 0.000 0.850 123 Q CB -0.215 28.544 28.738 0.034 0.000 0.901 123 Q HN 0.323 nan 8.270 nan 0.000 0.422 124 A N 1.410 124.266 122.820 0.060 0.000 1.851 124 A HA -0.213 4.107 4.320 -0.000 0.000 0.216 124 A C 2.038 179.666 177.584 0.075 0.000 1.195 124 A CA 1.519 53.599 52.037 0.072 0.000 0.622 124 A CB -0.750 18.306 19.000 0.093 0.000 0.831 124 A HN 0.311 nan 8.150 nan 0.000 0.444 125 I N 1.008 121.633 120.570 0.091 0.000 2.229 125 I HA -0.306 3.864 4.170 -0.000 0.000 0.250 125 I C 1.927 178.084 176.117 0.068 0.000 1.096 125 I CA 1.611 62.975 61.300 0.107 0.000 1.358 125 I CB -1.785 36.284 38.000 0.116 0.000 1.047 125 I HN 0.403 nan 8.210 nan 0.000 0.422 126 N N 0.660 119.391 118.700 0.050 0.000 2.270 126 N HA -0.117 4.623 4.740 -0.000 0.000 0.181 126 N C 1.792 177.317 175.510 0.024 0.000 1.016 126 N CA 0.738 53.808 53.050 0.033 0.000 0.870 126 N CB -0.045 38.459 38.487 0.027 0.000 0.979 126 N HN 0.348 nan 8.380 nan 0.000 0.431 127 R N 0.905 121.421 120.500 0.027 0.000 2.236 127 R HA 0.123 4.463 4.340 -0.000 0.000 0.208 127 R C 0.666 176.968 176.300 0.004 0.000 1.036 127 R CA 0.030 56.138 56.100 0.014 0.000 1.001 127 R CB -0.322 29.990 30.300 0.020 0.000 0.896 127 R HN 0.054 nan 8.270 nan 0.000 0.464 128 A N 0.402 123.232 122.820 0.016 0.000 3.258 128 A HA 0.480 4.800 4.320 -0.000 0.000 0.275 128 A C 0.728 178.310 177.584 -0.003 0.000 1.452 128 A CA 0.254 52.294 52.037 0.004 0.000 1.120 128 A CB -0.510 18.503 19.000 0.022 0.000 1.107 128 A HN 0.333 nan 8.150 nan 0.000 0.651 129 G N -1.094 107.700 108.800 -0.008 0.000 2.130 129 G HA2 0.003 3.963 3.960 -0.000 0.000 0.216 129 G HA3 0.003 3.963 3.960 -0.000 0.000 0.216 129 G C 0.619 175.520 174.900 0.003 0.000 0.999 129 G CA 0.196 45.290 45.100 -0.009 0.000 0.686 129 G HN 1.374 nan 8.290 nan 0.000 0.515 130 G N -0.257 108.549 108.800 0.010 0.000 2.736 130 G HA2 0.621 4.581 3.960 -0.000 0.000 0.229 130 G HA3 0.621 4.581 3.960 -0.000 0.000 0.229 130 G C 1.002 175.908 174.900 0.009 0.000 1.380 130 G CA 0.147 45.256 45.100 0.016 0.000 1.040 130 G HN 0.788 nan 8.290 nan 0.000 0.568 131 K N -1.074 119.333 120.400 0.011 0.000 2.574 131 K HA 0.271 4.591 4.320 -0.000 0.000 0.193 131 K C 1.345 177.948 176.600 0.004 0.000 1.035 131 K CA 1.129 57.420 56.287 0.007 0.000 0.982 131 K CB 0.178 32.683 32.500 0.008 0.000 0.795 131 K HN 0.263 nan 8.250 nan 0.000 0.491 132 A N 1.126 123.949 122.820 0.005 0.000 2.387 132 A HA 0.473 4.793 4.320 -0.000 0.000 0.234 132 A C 0.918 178.500 177.584 -0.004 0.000 1.253 132 A CA 0.168 52.207 52.037 0.003 0.000 0.894 132 A CB -0.190 18.816 19.000 0.009 0.000 0.963 132 A HN 0.555 nan 8.150 nan 0.000 0.508 133 G N 0.039 108.835 108.800 -0.007 0.000 2.527 133 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.227 133 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.227 133 G C -0.533 174.354 174.900 -0.022 0.000 1.291 133 G CA -0.059 45.030 45.100 -0.017 0.000 0.904 133 G HN 0.950 nan 8.290 nan 0.000 0.577 134 N N 0.109 118.786 118.700 -0.038 0.000 2.558 134 N HA 0.272 5.012 4.740 -0.000 0.000 0.285 134 N C 0.828 176.297 175.510 -0.068 0.000 1.112 134 N CA -0.199 52.822 53.050 -0.048 0.000 0.857 134 N CB 1.635 40.089 38.487 -0.055 0.000 1.376 134 N HN 0.734 nan 8.380 nan 0.000 0.526 135 K N 2.149 122.514 120.400 -0.058 0.000 2.063 135 K HA -0.102 4.218 4.320 -0.000 0.000 0.208 135 K C 1.646 178.179 176.600 -0.111 0.000 1.048 135 K CA 1.867 58.110 56.287 -0.072 0.000 0.928 135 K CB -0.238 32.230 32.500 -0.053 0.000 0.713 135 K HN 0.655 nan 8.250 nan 0.000 0.442 136 G N 0.674 109.407 108.800 -0.112 0.000 2.586 136 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.218 136 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.218 136 G C 1.548 176.325 174.900 -0.205 0.000 1.216 136 G CA 1.454 46.465 45.100 -0.147 0.000 0.786 136 G HN 0.469 nan 8.290 nan 0.000 0.583 137 A N 0.858 123.563 122.820 -0.191 0.000 1.873 137 A HA -0.120 4.200 4.320 -0.000 0.000 0.218 137 A C 2.190 179.603 177.584 -0.285 0.000 1.193 137 A CA 2.253 54.142 52.037 -0.246 0.000 0.629 137 A CB -0.645 18.252 19.000 -0.170 0.000 0.826 137 A HN 0.517 nan 8.150 nan 0.000 0.447 138 E N -0.035 120.041 120.200 -0.207 0.000 2.070 138 E HA -0.175 4.175 4.350 -0.000 0.000 0.197 138 E C 2.344 178.803 176.600 -0.233 0.000 1.004 138 E CA 1.591 57.873 56.400 -0.197 0.000 0.805 138 E CB -0.258 29.365 29.700 -0.129 0.000 0.744 138 E HN 0.608 nan 8.360 nan 0.000 0.451 139 S N 0.774 116.343 115.700 -0.218 0.000 2.359 139 S HA -0.240 4.230 4.470 -0.000 0.000 0.224 139 S C 2.141 176.551 174.600 -0.317 0.000 1.035 139 S CA 1.075 59.146 58.200 -0.216 0.000 1.018 139 S CB -0.396 62.695 63.200 -0.182 0.000 0.876 139 S HN 0.436 nan 8.310 nan 0.000 0.448 140 A N 2.357 124.891 122.820 -0.476 0.000 1.851 140 A HA -0.092 4.228 4.320 -0.000 0.000 0.216 140 A C 2.115 179.262 177.584 -0.728 0.000 1.195 140 A CA 1.465 52.989 52.037 -0.855 0.000 0.622 140 A CB -1.032 17.170 19.000 -1.330 0.000 0.831 140 A HN 0.412 nan 8.150 nan 0.000 0.444 141 L N 0.007 120.857 121.223 -0.623 0.000 2.021 141 L HA -0.200 4.140 4.340 -0.000 0.000 0.215 141 L C 2.445 179.082 176.870 -0.389 0.000 1.074 141 L CA 2.939 57.442 54.840 -0.561 0.000 0.760 141 L CB -1.727 40.036 42.059 -0.493 0.000 0.889 141 L HN 0.454 nan 8.230 nan 0.000 0.433 142 T N 0.371 114.741 114.554 -0.307 0.000 2.746 142 T HA -0.154 4.196 4.350 -0.000 0.000 0.267 142 T C 1.953 176.529 174.700 -0.206 0.000 1.039 142 T CA 1.484 63.453 62.100 -0.219 0.000 1.142 142 T CB -0.313 68.454 68.868 -0.169 0.000 0.866 142 T HN 0.570 nan 8.240 nan 0.000 0.444 143 A N 1.379 124.062 122.820 -0.229 0.000 1.884 143 A HA -0.141 4.179 4.320 -0.000 0.000 0.219 143 A C 2.233 179.744 177.584 -0.121 0.000 1.197 143 A CA 1.674 53.618 52.037 -0.155 0.000 0.637 143 A CB -0.967 17.921 19.000 -0.188 0.000 0.827 143 A HN 0.536 nan 8.150 nan 0.000 0.450 144 I N -0.896 119.513 120.570 -0.267 0.000 2.052 144 I HA -0.349 3.821 4.170 -0.000 0.000 0.235 144 I C 2.637 178.670 176.117 -0.140 0.000 1.046 144 I CA 2.174 63.389 61.300 -0.143 0.000 1.308 144 I CB -0.637 37.252 38.000 -0.185 0.000 1.031 144 I HN 0.583 nan 8.210 nan 0.000 0.395 145 E N 0.546 120.651 120.200 -0.159 0.000 2.114 145 E HA -0.289 4.061 4.350 -0.000 0.000 0.199 145 E C 2.334 178.850 176.600 -0.139 0.000 1.008 145 E CA 1.710 58.027 56.400 -0.138 0.000 0.810 145 E CB 0.047 29.661 29.700 -0.144 0.000 0.739 145 E HN 0.281 nan 8.360 nan 0.000 0.456 146 M N 0.326 119.828 119.600 -0.163 0.000 2.067 146 M HA -0.124 4.356 4.480 -0.000 0.000 0.260 146 M C 2.443 178.588 176.300 -0.259 0.000 1.069 146 M CA 1.617 56.774 55.300 -0.238 0.000 1.117 146 M CB -1.404 31.021 32.600 -0.292 0.000 1.334 146 M HN 0.267 nan 8.290 nan 0.000 0.407 147 A N -0.109 122.604 122.820 -0.179 0.000 1.849 147 A HA -0.238 4.082 4.320 -0.000 0.000 0.217 147 A C 2.479 180.002 177.584 -0.102 0.000 1.202 147 A CA 2.957 54.908 52.037 -0.142 0.000 0.629 147 A CB -1.417 17.439 19.000 -0.240 0.000 0.834 147 A HN 0.517 nan 8.150 nan 0.000 0.447 148 S N -0.705 114.810 115.700 -0.307 0.000 2.372 148 S HA -0.237 4.233 4.470 -0.000 0.000 0.227 148 S C 1.976 176.701 174.600 0.209 0.000 1.044 148 S CA 1.928 60.107 58.200 -0.035 0.000 1.050 148 S CB -0.638 62.551 63.200 -0.017 0.000 0.901 148 S HN 0.634 nan 8.310 nan 0.000 0.447 149 L N 0.572 121.879 121.223 0.140 0.000 2.013 149 L HA -0.054 4.286 4.340 -0.000 0.000 0.212 149 L C 2.039 179.350 176.870 0.736 0.000 1.073 149 L CA 2.060 57.065 54.840 0.275 0.000 0.753 149 L CB -0.912 41.269 42.059 0.203 0.000 0.890 149 L HN 0.336 nan 8.230 nan 0.000 0.432 150 F N 0.021 120.185 119.950 0.356 0.000 2.202 150 F HA -0.097 4.430 4.527 -0.000 0.000 0.301 150 F C 1.314 177.228 175.800 0.191 0.000 1.082 150 F CA 0.730 58.947 58.000 0.362 0.000 1.313 150 F CB -0.669 38.487 39.000 0.260 0.000 1.024 150 F HN 0.198 nan 8.300 nan 0.000 0.495 151 E N -0.705 119.760 120.200 0.442 0.000 2.731 151 E HA 0.169 4.519 4.350 -0.000 0.000 0.220 151 E C 0.725 177.552 176.600 0.378 0.000 1.087 151 E CA 0.036 56.627 56.400 0.319 0.000 1.020 151 E CB -0.237 29.672 29.700 0.350 0.000 1.339 151 E HN 0.317 nan 8.360 nan 0.000 0.444 152 H N -0.293 118.885 119.070 0.180 0.000 1.807 152 H HA -0.108 4.448 4.556 -0.000 0.000 0.116 152 H C 0.671 176.099 175.328 0.167 0.000 0.915 152 H CA 1.148 57.321 56.048 0.209 0.000 0.423 152 H CB 0.034 29.982 29.762 0.311 0.000 0.323 152 H HN 0.423 nan 8.280 nan 0.000 0.218 153 H N 1.821 121.058 119.070 0.278 0.000 2.379 153 H HA 0.300 4.856 4.556 -0.000 0.000 0.308 153 H C 2.261 177.600 175.328 0.018 0.000 1.047 153 H CA 1.756 57.869 56.048 0.108 0.000 1.371 153 H CB -0.108 29.821 29.762 0.279 0.000 1.449 153 H HN 0.136 nan 8.280 nan 0.000 0.564 154 L N 0.140 120.685 121.223 -1.131 0.000 3.426 154 L HA -0.418 3.922 4.340 -0.000 0.000 0.065 154 L C -0.192 176.159 176.870 -0.864 0.000 4.441 154 L CA 3.135 57.434 54.840 -0.902 0.000 0.474 154 L CB -1.556 40.311 42.059 -0.320 0.000 3.550 154 L HN 0.762 nan 8.230 nan 0.000 0.698 155 K N 0.000 120.165 120.400 -0.392 0.000 2.780 155 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 155 K CA 0.000 56.217 56.287 -0.117 0.000 0.838 155 K CB 0.000 32.451 32.500 -0.082 0.000 1.064 155 K HN 0.000 nan 8.250 nan 0.000 0.543