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 1g20_1_E DATA FIRST_RESID 2 DATA SEQUENCE MRQCAIYGKG GIGKSTTTQN LVAALAEMGK KVMIVGCDPK ADSTRLILXX DATA SEQUENCE XXXNTIMEMA AEAGTVEDLE LEDVLKAGYG GVKCVESGGP EPGVGCAGRG DATA SEQUENCE VITAINFLEE EGAYXXXLDF VFYDVXGDVV CGGFAMPIRE NKAQEIYIVC DATA SEQUENCE SGEMMAMYAA NNISKGIVKY ANSGSVRLGG LICNSRNTXX EDELIIALAN DATA SEQUENCE KLGTQMIHFV PRDNVVQRAE IRRMTVIEYD PKAKQADEYR ALARKVVDNK DATA SEQUENCE LLVIPNPITM DELEELLMEF 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 2 M HA 0.000 nan 4.480 nan 0.000 0.227 2 M C 0.000 176.145 176.300 -0.259 0.000 1.140 2 M CA 0.000 55.161 55.300 -0.232 0.000 0.988 2 M CB 0.000 32.505 32.600 -0.158 0.000 1.302 3 R N 3.141 123.414 120.500 -0.377 0.000 2.439 3 R HA 0.493 4.833 4.340 -0.000 0.000 0.310 3 R C -1.183 175.004 176.300 -0.188 0.000 0.955 3 R CA -0.647 55.294 56.100 -0.264 0.000 0.853 3 R CB 2.232 32.355 30.300 -0.296 0.000 1.171 3 R HN 0.613 nan 8.270 nan 0.000 0.449 4 Q N 2.457 122.168 119.800 -0.150 0.000 2.278 4 Q HA 0.408 4.748 4.340 -0.000 0.000 0.257 4 Q C -0.799 175.142 176.000 -0.098 0.000 0.928 4 Q CA -0.506 55.202 55.803 -0.159 0.000 0.932 4 Q CB 1.964 30.646 28.738 -0.092 0.000 1.221 4 Q HN 0.553 nan 8.270 nan 0.000 0.434 5 C N 1.557 120.720 119.300 -0.227 0.000 2.634 5 C HA 0.884 5.344 4.460 -0.000 0.000 0.313 5 C C -0.166 174.863 174.990 0.065 0.000 1.198 5 C CA -0.730 58.204 59.018 -0.141 0.000 1.605 5 C CB 1.395 28.880 27.740 -0.427 0.000 2.196 5 C HN 0.888 nan 8.230 nan 0.000 0.486 6 A N 2.978 125.912 122.820 0.191 0.000 2.342 6 A HA 0.871 5.191 4.320 -0.000 0.000 0.323 6 A C -0.901 176.827 177.584 0.239 0.000 1.125 6 A CA -0.311 51.857 52.037 0.218 0.000 0.785 6 A CB 0.499 19.601 19.000 0.170 0.000 1.221 6 A HN 0.727 nan 8.150 nan 0.000 0.463 7 I N 2.469 123.121 120.570 0.138 0.000 2.362 7 I HA 0.412 4.582 4.170 -0.000 0.000 0.289 7 I C -0.907 175.185 176.117 -0.041 0.000 0.994 7 I CA -0.242 61.155 61.300 0.162 0.000 1.158 7 I CB 0.351 38.454 38.000 0.172 0.000 1.315 7 I HN 0.648 nan 8.210 nan 0.000 0.451 8 Y N 2.989 123.350 120.300 0.101 0.000 2.659 8 Y HA 0.853 5.403 4.550 -0.000 0.000 0.333 8 Y C 0.793 176.721 175.900 0.047 0.000 1.064 8 Y CA -0.615 57.519 58.100 0.056 0.000 1.141 8 Y CB 2.243 40.721 38.460 0.030 0.000 1.316 8 Y HN 0.733 nan 8.280 nan 0.000 0.509 9 G N 0.955 109.884 108.800 0.215 0.000 2.317 9 G HA2 0.054 4.014 3.960 -0.000 0.000 0.445 9 G HA3 0.054 4.014 3.960 -0.000 0.000 0.445 9 G C -1.821 173.123 174.900 0.074 0.000 1.486 9 G CA -1.309 43.862 45.100 0.119 0.000 0.991 9 G HN 0.297 nan 8.290 nan 0.000 0.660 10 K N 0.162 120.594 120.400 0.054 0.000 2.524 10 K HA 0.204 4.524 4.320 -0.000 0.000 0.279 10 K C 1.692 178.302 176.600 0.017 0.000 0.993 10 K CA 0.865 57.173 56.287 0.034 0.000 1.030 10 K CB 1.008 33.528 32.500 0.034 0.000 0.891 10 K HN 0.849 nan 8.250 nan 0.000 0.488 11 G N 2.336 111.138 108.800 0.003 0.000 2.453 11 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.215 11 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.215 11 G C 1.219 176.113 174.900 -0.011 0.000 1.147 11 G CA 0.628 45.723 45.100 -0.009 0.000 0.802 11 G HN 0.687 nan 8.290 nan 0.000 0.535 12 G N 0.586 109.380 108.800 -0.009 0.000 2.843 12 G HA2 0.051 4.011 3.960 -0.000 0.000 0.205 12 G HA3 0.051 4.011 3.960 -0.000 0.000 0.205 12 G C 1.316 176.208 174.900 -0.013 0.000 1.160 12 G CA 0.452 45.545 45.100 -0.012 0.000 0.819 12 G HN 0.489 nan 8.290 nan 0.000 0.516 13 I N -1.009 119.554 120.570 -0.012 0.000 2.729 13 I HA 0.305 4.475 4.170 -0.000 0.000 0.256 13 I C 1.707 177.810 176.117 -0.023 0.000 1.115 13 I CA 0.784 62.074 61.300 -0.017 0.000 1.446 13 I CB 0.256 38.249 38.000 -0.013 0.000 1.176 13 I HN 0.186 nan 8.210 nan 0.000 0.446 14 G N 1.789 110.576 108.800 -0.023 0.000 2.263 14 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.207 14 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.207 14 G C 0.730 175.612 174.900 -0.031 0.000 1.072 14 G CA -0.191 44.891 45.100 -0.030 0.000 0.800 14 G HN 0.032 nan 8.290 nan 0.000 0.491 15 K N 0.578 120.966 120.400 -0.021 0.000 2.026 15 K HA -0.052 4.268 4.320 -0.000 0.000 0.208 15 K C 2.418 178.998 176.600 -0.033 0.000 1.048 15 K CA 1.962 58.241 56.287 -0.014 0.000 0.929 15 K CB -0.272 32.229 32.500 0.002 0.000 0.713 15 K HN 0.390 nan 8.250 nan 0.000 0.439 16 S N -0.189 115.487 115.700 -0.041 0.000 2.402 16 S HA -0.078 4.392 4.470 -0.000 0.000 0.229 16 S C 1.742 176.290 174.600 -0.088 0.000 1.021 16 S CA 1.737 59.904 58.200 -0.054 0.000 0.974 16 S CB -0.185 62.989 63.200 -0.043 0.000 0.800 16 S HN 0.420 nan 8.310 nan 0.000 0.484 17 T N 1.451 115.951 114.554 -0.091 0.000 2.777 17 T HA -0.085 4.265 4.350 -0.000 0.000 0.266 17 T C 2.103 176.687 174.700 -0.193 0.000 1.040 17 T CA 1.878 63.900 62.100 -0.130 0.000 1.141 17 T CB -0.786 68.021 68.868 -0.101 0.000 0.868 17 T HN 0.805 nan 8.240 nan 0.000 0.444 18 T N -0.109 114.360 114.554 -0.141 0.000 2.951 18 T HA -0.053 4.297 4.350 -0.000 0.000 0.268 18 T C 2.057 176.626 174.700 -0.219 0.000 1.073 18 T CA 1.255 63.255 62.100 -0.166 0.000 1.134 18 T CB -0.768 68.088 68.868 -0.019 0.000 0.884 18 T HN 0.236 nan 8.240 nan 0.000 0.479 19 T N 2.372 116.822 114.554 -0.173 0.000 2.777 19 T HA -0.073 4.277 4.350 -0.000 0.000 0.266 19 T C 2.132 176.657 174.700 -0.292 0.000 1.040 19 T CA 1.384 63.363 62.100 -0.202 0.000 1.141 19 T CB -0.294 68.509 68.868 -0.108 0.000 0.868 19 T HN 0.539 nan 8.240 nan 0.000 0.444 20 Q N 0.607 120.257 119.800 -0.251 0.000 2.172 20 Q HA 0.022 4.362 4.340 -0.000 0.000 0.200 20 Q C 2.275 178.067 176.000 -0.348 0.000 0.964 20 Q CA 0.704 56.352 55.803 -0.258 0.000 0.855 20 Q CB -0.072 28.550 28.738 -0.192 0.000 0.918 20 Q HN 0.459 nan 8.270 nan 0.000 0.444 21 N N 0.851 119.269 118.700 -0.470 0.000 2.216 21 N HA -0.101 4.639 4.740 -0.000 0.000 0.183 21 N C 1.791 176.969 175.510 -0.553 0.000 1.017 21 N CA 0.610 53.247 53.050 -0.688 0.000 0.861 21 N CB -0.057 37.606 38.487 -1.373 0.000 0.986 21 N HN 0.229 nan 8.380 nan 0.000 0.428 22 L N 2.221 123.163 121.223 -0.469 0.000 2.046 22 L HA -0.109 4.231 4.340 -0.000 0.000 0.208 22 L C 2.276 178.884 176.870 -0.437 0.000 1.077 22 L CA 1.639 56.248 54.840 -0.385 0.000 0.747 22 L CB -0.808 41.008 42.059 -0.405 0.000 0.896 22 L HN -0.000 nan 8.230 nan 0.000 0.432 23 V N -1.699 117.922 119.914 -0.488 0.000 2.379 23 V HA -0.074 4.046 4.120 -0.000 0.000 0.245 23 V C 2.835 178.802 176.094 -0.213 0.000 1.044 23 V CA 1.323 63.367 62.300 -0.425 0.000 1.036 23 V CB -1.721 29.876 31.823 -0.376 0.000 0.664 23 V HN 0.393 nan 8.190 nan 0.000 0.453 24 A N 1.275 123.970 122.820 -0.209 0.000 1.873 24 A HA -0.139 4.181 4.320 -0.000 0.000 0.218 24 A C 2.545 180.110 177.584 -0.032 0.000 1.193 24 A CA 3.234 55.188 52.037 -0.139 0.000 0.629 24 A CB -1.391 17.376 19.000 -0.388 0.000 0.826 24 A HN 1.081 nan 8.150 nan 0.000 0.447 25 A N -1.319 121.434 122.820 -0.110 0.000 1.972 25 A HA 0.015 4.335 4.320 -0.000 0.000 0.219 25 A C 2.036 179.598 177.584 -0.036 0.000 1.169 25 A CA 1.699 53.709 52.037 -0.045 0.000 0.635 25 A CB -0.482 18.486 19.000 -0.053 0.000 0.810 25 A HN 0.413 nan 8.150 nan 0.000 0.446 26 L N -0.464 120.700 121.223 -0.098 0.000 2.017 26 L HA -0.109 4.231 4.340 -0.000 0.000 0.208 26 L C 2.978 179.854 176.870 0.009 0.000 1.073 26 L CA 1.956 56.741 54.840 -0.092 0.000 0.745 26 L CB -1.067 40.868 42.059 -0.206 0.000 0.894 26 L HN 0.390 nan 8.230 nan 0.000 0.432 27 A N -1.103 121.743 122.820 0.044 0.000 1.902 27 A HA -0.273 4.047 4.320 -0.000 0.000 0.217 27 A C 2.317 179.944 177.584 0.072 0.000 1.181 27 A CA 1.785 53.867 52.037 0.075 0.000 0.623 27 A CB -0.665 18.407 19.000 0.119 0.000 0.818 27 A HN 0.510 nan 8.150 nan 0.000 0.443 28 E N -0.682 119.597 120.200 0.132 0.000 2.209 28 E HA -0.175 4.175 4.350 -0.000 0.000 0.196 28 E C 1.753 178.387 176.600 0.056 0.000 0.993 28 E CA 1.196 57.663 56.400 0.111 0.000 0.819 28 E CB -0.176 29.612 29.700 0.147 0.000 0.745 28 E HN 0.699 nan 8.360 nan 0.000 0.477 29 M N -1.210 118.418 119.600 0.046 0.000 2.595 29 M HA 0.095 4.575 4.480 -0.000 0.000 0.248 29 M C 1.156 177.482 176.300 0.044 0.000 1.119 29 M CA 0.866 56.190 55.300 0.040 0.000 1.079 29 M CB 0.835 33.457 32.600 0.037 0.000 1.472 29 M HN 0.295 nan 8.290 nan 0.000 0.501 30 G N 0.768 109.593 108.800 0.042 0.000 2.134 30 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.209 30 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.209 30 G C -0.269 174.667 174.900 0.059 0.000 0.993 30 G CA -0.451 44.671 45.100 0.036 0.000 0.669 30 G HN 0.255 nan 8.290 nan 0.000 0.519 31 K N 0.763 121.215 120.400 0.087 0.000 2.156 31 K HA 0.405 4.725 4.320 -0.000 0.000 0.271 31 K C 0.355 177.033 176.600 0.129 0.000 0.995 31 K CA -0.462 55.912 56.287 0.144 0.000 0.890 31 K CB 1.397 34.044 32.500 0.245 0.000 1.073 31 K HN 0.315 nan 8.250 nan 0.000 0.454 32 K N 2.065 122.540 120.400 0.125 0.000 2.285 32 K HA 0.305 4.625 4.320 -0.000 0.000 0.286 32 K C -0.257 176.437 176.600 0.156 0.000 1.072 32 K CA -0.458 55.889 56.287 0.101 0.000 0.913 32 K CB 0.814 33.352 32.500 0.063 0.000 1.067 32 K HN 0.214 nan 8.250 nan 0.000 0.479 33 V N 3.001 123.004 119.914 0.147 0.000 3.001 33 V HA 0.517 4.637 4.120 -0.000 0.000 0.314 33 V C -0.481 175.695 176.094 0.137 0.000 1.099 33 V CA -1.152 61.265 62.300 0.195 0.000 0.989 33 V CB 2.043 33.991 31.823 0.208 0.000 1.040 33 V HN 0.788 nan 8.190 nan 0.000 0.434 34 M N 3.350 123.041 119.600 0.152 0.000 2.457 34 M HA 0.675 5.155 4.480 -0.000 0.000 0.300 34 M C -2.099 174.261 176.300 0.101 0.000 1.141 34 M CA -0.544 54.821 55.300 0.108 0.000 0.901 34 M CB 2.035 34.704 32.600 0.114 0.000 1.687 34 M HN 0.631 nan 8.290 nan 0.000 0.449 35 I N 4.528 125.140 120.570 0.069 0.000 2.378 35 I HA 0.418 4.588 4.170 -0.000 0.000 0.291 35 I C -0.950 175.187 176.117 0.034 0.000 0.992 35 I CA -0.977 60.356 61.300 0.055 0.000 1.154 35 I CB 1.982 40.002 38.000 0.035 0.000 1.315 35 I HN 0.371 nan 8.210 nan 0.000 0.448 36 V N 5.312 125.227 119.914 0.002 0.000 2.334 36 V HA 0.413 4.533 4.120 -0.000 0.000 0.281 36 V C 0.668 176.826 176.094 0.106 0.000 1.016 36 V CA -0.596 61.732 62.300 0.046 0.000 0.832 36 V CB 1.334 33.156 31.823 -0.002 0.000 0.999 36 V HN 0.900 nan 8.190 nan 0.000 0.439 37 G N 2.913 111.769 108.800 0.094 0.000 2.349 37 G HA2 0.370 4.330 3.960 -0.000 0.000 0.281 37 G HA3 0.370 4.330 3.960 -0.000 0.000 0.281 37 G C 0.146 175.117 174.900 0.119 0.000 1.182 37 G CA -0.154 44.999 45.100 0.089 0.000 0.899 37 G HN 0.854 nan 8.290 nan 0.000 0.455 38 C N 2.741 122.120 119.300 0.130 0.000 2.913 38 C HA 0.308 4.768 4.460 -0.000 0.000 0.246 38 C C -0.097 175.006 174.990 0.190 0.000 1.857 38 C CA -0.972 58.147 59.018 0.168 0.000 1.690 38 C CB -0.870 26.979 27.740 0.180 0.000 3.235 38 C HN 0.696 nan 8.230 nan 0.000 0.475 39 D N 1.612 122.081 120.400 0.115 0.000 2.505 39 D HA 0.294 4.934 4.640 -0.000 0.000 0.250 39 D C -1.505 174.827 176.300 0.054 0.000 1.164 39 D CA -1.417 52.617 54.000 0.056 0.000 0.870 39 D CB 2.452 43.250 40.800 -0.002 0.000 1.160 39 D HN 0.061 nan 8.370 nan 0.000 0.549 40 P HA -0.022 nan 4.420 nan 0.000 0.229 40 P C 0.543 177.850 177.300 0.012 0.000 1.160 40 P CA 0.517 63.650 63.100 0.056 0.000 0.777 40 P CB 0.666 32.423 31.700 0.094 0.000 0.814 41 K N -0.785 119.604 120.400 -0.019 0.000 2.393 41 K HA 0.350 4.670 4.320 -0.000 0.000 0.193 41 K C 0.991 177.581 176.600 -0.016 0.000 1.026 41 K CA 0.065 56.339 56.287 -0.022 0.000 1.064 41 K CB 0.469 32.944 32.500 -0.041 0.000 0.833 41 K HN 0.109 nan 8.250 nan 0.000 0.521 42 A N 0.438 123.251 122.820 -0.011 0.000 2.552 42 A HA 0.400 4.720 4.320 -0.000 0.000 0.288 42 A C -1.748 175.834 177.584 -0.004 0.000 1.193 42 A CA -0.712 51.318 52.037 -0.012 0.000 0.713 42 A CB 1.298 20.286 19.000 -0.019 0.000 1.305 42 A HN -0.007 nan 8.150 nan 0.000 0.424 43 D N 0.206 120.600 120.400 -0.009 0.000 2.441 43 D HA 0.456 5.096 4.640 -0.000 0.000 0.231 43 D C 0.286 176.578 176.300 -0.012 0.000 1.073 43 D CA -0.087 53.909 54.000 -0.006 0.000 0.850 43 D CB 1.181 41.976 40.800 -0.009 0.000 1.062 43 D HN 0.219 nan 8.370 nan 0.000 0.524 44 S N 1.543 117.241 115.700 -0.003 0.000 2.607 44 S HA -0.034 4.436 4.470 -0.000 0.000 0.224 44 S C 1.507 176.098 174.600 -0.015 0.000 0.969 44 S CA 0.690 58.884 58.200 -0.010 0.000 0.927 44 S CB 0.135 63.341 63.200 0.010 0.000 0.772 44 S HN 0.705 nan 8.310 nan 0.000 0.533 45 T N -2.034 112.514 114.554 -0.011 0.000 3.041 45 T HA 0.267 4.617 4.350 -0.000 0.000 0.276 45 T C 1.246 175.938 174.700 -0.013 0.000 0.948 45 T CA -0.468 61.626 62.100 -0.010 0.000 0.885 45 T CB -0.105 68.766 68.868 0.006 0.000 1.175 45 T HN 0.159 nan 8.240 nan 0.000 0.529 46 R N 0.299 120.788 120.500 -0.017 0.000 2.170 46 R HA 0.017 4.357 4.340 -0.000 0.000 0.242 46 R C 1.349 177.635 176.300 -0.024 0.000 1.145 46 R CA 1.145 57.235 56.100 -0.016 0.000 0.984 46 R CB -0.341 29.948 30.300 -0.019 0.000 0.869 46 R HN 0.286 nan 8.270 nan 0.000 0.455 47 L N -0.005 121.192 121.223 -0.042 0.000 2.307 47 L HA -0.004 4.336 4.340 -0.000 0.000 0.211 47 L C 1.897 178.738 176.870 -0.048 0.000 1.099 47 L CA 0.872 55.677 54.840 -0.059 0.000 0.816 47 L CB -0.101 41.897 42.059 -0.102 0.000 0.952 47 L HN 0.175 nan 8.230 nan 0.000 0.455 48 I N -1.068 119.484 120.570 -0.030 0.000 2.584 48 I HA -0.024 4.146 4.170 -0.000 0.000 0.255 48 I C 1.237 177.381 176.117 0.044 0.000 1.145 48 I CA 0.629 61.935 61.300 0.010 0.000 1.462 48 I CB -0.380 37.626 38.000 0.010 0.000 1.102 48 I HN 0.041 nan 8.210 nan 0.000 0.433 56 T N -2.259 112.284 114.554 -0.017 0.000 2.882 56 T HA 0.481 4.831 4.350 -0.000 0.000 0.287 56 T C 1.900 176.567 174.700 -0.055 0.000 1.014 56 T CA -0.581 61.507 62.100 -0.020 0.000 1.049 56 T CB 1.261 70.124 68.868 -0.010 0.000 1.001 56 T HN 0.159 nan 8.240 nan 0.000 0.525 57 I N 0.834 121.364 120.570 -0.067 0.000 2.163 57 I HA -0.190 3.980 4.170 -0.000 0.000 0.243 57 I C 2.515 178.536 176.117 -0.159 0.000 1.085 57 I CA 1.313 62.519 61.300 -0.157 0.000 1.347 57 I CB -0.376 37.539 38.000 -0.143 0.000 1.044 57 I HN 0.600 nan 8.210 nan 0.000 0.408 58 M N 0.470 120.016 119.600 -0.091 0.000 2.086 58 M HA -0.212 4.268 4.480 -0.000 0.000 0.261 58 M C 2.316 178.575 176.300 -0.069 0.000 1.067 58 M CA 1.877 57.132 55.300 -0.075 0.000 1.116 58 M CB -1.391 31.186 32.600 -0.039 0.000 1.348 58 M HN 0.381 nan 8.290 nan 0.000 0.407 59 E N -0.373 119.795 120.200 -0.054 0.000 2.110 59 E HA -0.191 4.159 4.350 -0.000 0.000 0.193 59 E C 1.805 178.371 176.600 -0.056 0.000 0.988 59 E CA 1.160 57.533 56.400 -0.044 0.000 0.804 59 E CB -0.155 29.527 29.700 -0.029 0.000 0.745 59 E HN 0.295 nan 8.360 nan 0.000 0.458 60 M N 0.690 120.244 119.600 -0.078 0.000 2.349 60 M HA 0.115 4.595 4.480 -0.000 0.000 0.266 60 M C 2.324 178.558 176.300 -0.109 0.000 1.076 60 M CA 1.189 56.437 55.300 -0.086 0.000 1.126 60 M CB -0.604 31.938 32.600 -0.097 0.000 1.392 60 M HN 0.335 nan 8.290 nan 0.000 0.440 61 A N 0.194 122.931 122.820 -0.139 0.000 1.929 61 A HA 0.110 4.430 4.320 -0.000 0.000 0.216 61 A C 2.398 179.932 177.584 -0.083 0.000 1.176 61 A CA 1.681 53.633 52.037 -0.143 0.000 0.628 61 A CB -0.657 18.243 19.000 -0.167 0.000 0.816 61 A HN 0.434 nan 8.150 nan 0.000 0.444 62 A N -0.209 122.572 122.820 -0.066 0.000 1.930 62 A HA -0.110 4.210 4.320 -0.000 0.000 0.217 62 A C 1.869 179.432 177.584 -0.036 0.000 1.175 62 A CA 1.461 53.472 52.037 -0.043 0.000 0.627 62 A CB -0.408 18.571 19.000 -0.035 0.000 0.815 62 A HN 0.604 nan 8.150 nan 0.000 0.443 63 E N -0.544 119.632 120.200 -0.039 0.000 2.274 63 E HA 0.011 4.361 4.350 -0.000 0.000 0.194 63 E C 1.810 178.393 176.600 -0.028 0.000 0.996 63 E CA 0.664 57.046 56.400 -0.030 0.000 0.840 63 E CB -0.103 29.579 29.700 -0.029 0.000 0.772 63 E HN 0.609 nan 8.360 nan 0.000 0.491 64 A N -0.237 122.562 122.820 -0.036 0.000 2.267 64 A HA 0.382 4.702 4.320 -0.000 0.000 0.213 64 A C 1.490 179.061 177.584 -0.022 0.000 1.192 64 A CA 0.911 52.931 52.037 -0.028 0.000 0.851 64 A CB 0.287 19.266 19.000 -0.036 0.000 0.881 64 A HN 0.335 nan 8.150 nan 0.000 0.494 65 G N -1.040 107.745 108.800 -0.024 0.000 3.597 65 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.202 65 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.202 65 G C 0.535 175.422 174.900 -0.021 0.000 1.702 65 G CA 0.505 45.594 45.100 -0.018 0.000 1.354 65 G HN 1.609 nan 8.290 nan 0.000 0.609 66 T N -2.208 112.332 114.554 -0.023 0.000 2.778 66 T HA 0.640 4.990 4.350 -0.000 0.000 0.293 66 T C 1.260 175.938 174.700 -0.038 0.000 1.144 66 T CA 0.625 62.710 62.100 -0.024 0.000 1.010 66 T CB 1.516 70.379 68.868 -0.009 0.000 1.325 66 T HN 1.121 nan 8.240 nan 0.000 0.515 67 V N 0.097 119.989 119.914 -0.038 0.000 2.626 67 V HA -0.042 4.078 4.120 -0.000 0.000 0.252 67 V C 2.336 178.446 176.094 0.027 0.000 1.067 67 V CA 1.648 63.914 62.300 -0.058 0.000 1.081 67 V CB -1.415 30.393 31.823 -0.025 0.000 0.686 67 V HN 0.846 nan 8.190 nan 0.000 0.468 68 E N 0.595 120.821 120.200 0.044 0.000 2.268 68 E HA -0.119 4.231 4.350 -0.000 0.000 0.195 68 E C 1.656 178.296 176.600 0.067 0.000 0.995 68 E CA 1.034 57.477 56.400 0.072 0.000 0.836 68 E CB -0.246 29.480 29.700 0.044 0.000 0.763 68 E HN 0.669 nan 8.360 nan 0.000 0.491 69 D N -0.245 120.175 120.400 0.034 0.000 2.339 69 D HA 0.017 4.657 4.640 -0.000 0.000 0.217 69 D C 0.418 176.736 176.300 0.029 0.000 1.050 69 D CA -0.041 53.975 54.000 0.027 0.000 0.856 69 D CB 0.489 41.292 40.800 0.005 0.000 0.922 69 D HN 0.188 nan 8.370 nan 0.000 0.518 70 L N 1.694 122.929 121.223 0.020 0.000 2.453 70 L HA 0.033 4.373 4.340 -0.000 0.000 0.272 70 L C 0.120 177.089 176.870 0.165 0.000 1.182 70 L CA 0.305 55.125 54.840 -0.032 0.000 0.858 70 L CB 0.827 42.649 42.059 -0.396 0.000 1.120 70 L HN -0.239 nan 8.230 nan 0.000 0.474 71 E N 2.614 122.887 120.200 0.122 0.000 2.145 71 E HA 0.120 4.470 4.350 -0.000 0.000 0.270 71 E C 0.408 177.155 176.600 0.245 0.000 0.906 71 E CA -0.548 55.958 56.400 0.176 0.000 0.761 71 E CB 1.710 31.458 29.700 0.080 0.000 1.116 71 E HN 0.453 nan 8.360 nan 0.000 0.408 72 L N 3.714 125.132 121.223 0.326 0.000 2.270 72 L HA -0.185 4.155 4.340 -0.000 0.000 0.217 72 L C 1.025 177.977 176.870 0.138 0.000 1.107 72 L CA 1.902 56.907 54.840 0.274 0.000 0.772 72 L CB -0.035 42.055 42.059 0.052 0.000 0.902 72 L HN 0.534 nan 8.230 nan 0.000 0.439 73 E N -0.551 119.702 120.200 0.089 0.000 2.274 73 E HA -0.107 4.243 4.350 -0.000 0.000 0.194 73 E C 1.576 178.201 176.600 0.041 0.000 0.996 73 E CA 0.954 57.384 56.400 0.051 0.000 0.840 73 E CB -0.231 29.489 29.700 0.034 0.000 0.772 73 E HN 0.531 nan 8.360 nan 0.000 0.491 74 D N -0.795 119.630 120.400 0.042 0.000 2.349 74 D HA -0.016 4.624 4.640 -0.000 0.000 0.215 74 D C 1.307 177.612 176.300 0.008 0.000 1.016 74 D CA 0.249 54.258 54.000 0.015 0.000 0.870 74 D CB 0.594 41.393 40.800 -0.002 0.000 0.917 74 D HN 0.042 nan 8.370 nan 0.000 0.524 75 V N -0.206 119.726 119.914 0.031 0.000 3.570 75 V HA 0.212 4.332 4.120 -0.000 0.000 0.257 75 V C 0.603 176.725 176.094 0.046 0.000 1.272 75 V CA 0.018 62.334 62.300 0.026 0.000 1.079 75 V CB 0.627 32.463 31.823 0.022 0.000 0.829 75 V HN -0.003 nan 8.190 nan 0.000 0.454 76 L N 1.313 122.569 121.223 0.055 0.000 2.439 76 L HA 0.512 4.852 4.340 -0.000 0.000 0.259 76 L C -0.224 176.665 176.870 0.032 0.000 1.129 76 L CA -0.006 54.861 54.840 0.046 0.000 0.803 76 L CB 1.362 43.447 42.059 0.043 0.000 1.161 76 L HN 0.122 nan 8.230 nan 0.000 0.462 77 K N 1.361 121.778 120.400 0.029 0.000 2.609 77 K HA 0.491 4.811 4.320 -0.000 0.000 0.261 77 K C -1.772 174.843 176.600 0.024 0.000 0.945 77 K CA -0.531 55.769 56.287 0.023 0.000 0.898 77 K CB 1.458 33.970 32.500 0.020 0.000 1.349 77 K HN 0.624 nan 8.250 nan 0.000 0.420 78 A N 2.013 124.844 122.820 0.019 0.000 2.282 78 A HA 0.881 5.201 4.320 -0.000 0.000 0.319 78 A C 0.099 177.694 177.584 0.019 0.000 1.121 78 A CA 0.283 52.331 52.037 0.017 0.000 0.836 78 A CB 1.304 20.308 19.000 0.008 0.000 1.146 78 A HN 0.857 nan 8.150 nan 0.000 0.494 79 G N -1.151 107.665 108.800 0.026 0.000 3.214 79 G HA2 0.438 4.398 3.960 -0.000 0.000 0.188 79 G HA3 0.438 4.398 3.960 -0.000 0.000 0.188 79 G C -0.616 174.315 174.900 0.051 0.000 1.126 79 G CA -0.500 44.627 45.100 0.045 0.000 0.796 79 G HN 0.850 nan 8.290 nan 0.000 0.631 80 Y N 1.347 121.637 120.300 -0.016 0.000 2.903 80 Y HA 0.240 4.790 4.550 -0.000 0.000 0.338 80 Y C 1.565 177.454 175.900 -0.018 0.000 1.265 80 Y CA 1.650 59.739 58.100 -0.018 0.000 1.532 80 Y CB 0.433 38.876 38.460 -0.028 0.000 1.293 80 Y HN 1.422 nan 8.280 nan 0.000 0.609 81 G N 3.211 111.473 108.800 -0.897 0.000 2.280 81 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.282 81 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.282 81 G C 1.081 175.863 174.900 -0.197 0.000 1.000 81 G CA 1.075 45.835 45.100 -0.566 0.000 0.751 81 G HN 2.252 nan 8.290 nan 0.000 0.515 82 G N -2.829 105.893 108.800 -0.130 0.000 2.159 82 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.256 82 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.256 82 G C 0.505 175.402 174.900 -0.005 0.000 0.977 82 G CA 0.474 45.543 45.100 -0.052 0.000 0.652 82 G HN 1.650 nan 8.290 nan 0.000 0.531 83 V N 1.478 121.402 119.914 0.016 0.000 2.509 83 V HA 0.141 4.261 4.120 -0.000 0.000 0.297 83 V C 1.166 177.285 176.094 0.042 0.000 1.014 83 V CA 0.526 62.853 62.300 0.044 0.000 1.127 83 V CB 0.683 32.542 31.823 0.060 0.000 0.925 83 V HN 0.378 nan 8.190 nan 0.000 0.480 84 K N 3.911 124.340 120.400 0.049 0.000 2.298 84 K HA 0.446 4.766 4.320 -0.000 0.000 0.280 84 K C -0.663 175.967 176.600 0.050 0.000 1.032 84 K CA -0.301 56.014 56.287 0.048 0.000 0.958 84 K CB 0.661 33.195 32.500 0.057 0.000 0.978 84 K HN 0.715 nan 8.250 nan 0.000 0.472 85 C N 2.744 122.070 119.300 0.043 0.000 2.431 85 C HA 0.539 4.999 4.460 -0.000 0.000 0.321 85 C C -0.525 174.491 174.990 0.044 0.000 1.202 85 C CA -1.015 58.028 59.018 0.041 0.000 1.398 85 C CB 0.691 28.449 27.740 0.031 0.000 2.047 85 C HN 0.659 nan 8.230 nan 0.000 0.465 86 V N 0.223 120.168 119.914 0.051 0.000 2.789 86 V HA 0.862 4.982 4.120 -0.000 0.000 0.311 86 V C -1.061 175.068 176.094 0.057 0.000 1.073 86 V CA -0.501 61.833 62.300 0.057 0.000 0.921 86 V CB 2.016 33.887 31.823 0.079 0.000 1.009 86 V HN 0.799 nan 8.190 nan 0.000 0.426 87 E N 1.960 122.188 120.200 0.047 0.000 2.187 87 E HA 0.554 4.904 4.350 -0.000 0.000 0.268 87 E C 0.931 177.559 176.600 0.046 0.000 0.896 87 E CA 0.191 56.619 56.400 0.047 0.000 0.766 87 E CB 2.401 32.120 29.700 0.031 0.000 1.142 87 E HN 0.954 nan 8.360 nan 0.000 0.408 88 S N 2.958 118.696 115.700 0.064 0.000 2.383 88 S HA 0.196 4.666 4.470 -0.000 0.000 0.227 88 S C 1.152 175.766 174.600 0.024 0.000 1.026 88 S CA 0.527 58.759 58.200 0.055 0.000 0.981 88 S CB -0.778 62.468 63.200 0.077 0.000 0.818 88 S HN 1.112 nan 8.310 nan 0.000 0.472 89 G N -0.735 108.084 108.800 0.032 0.000 2.710 89 G HA2 0.446 4.406 3.960 -0.000 0.000 0.668 89 G HA3 0.446 4.406 3.960 -0.000 0.000 0.668 89 G C -0.124 174.796 174.900 0.033 0.000 1.320 89 G CA -0.600 44.511 45.100 0.019 0.000 0.860 89 G HN 1.805 nan 8.290 nan 0.000 0.538 90 G N -0.813 108.003 108.800 0.027 0.000 2.322 90 G HA2 0.848 4.808 3.960 -0.000 0.000 0.295 90 G HA3 0.848 4.808 3.960 -0.000 0.000 0.295 90 G C -2.723 172.195 174.900 0.030 0.000 1.369 90 G CA 0.503 45.627 45.100 0.039 0.000 0.821 90 G HN 1.232 nan 8.290 nan 0.000 0.536 91 P HA 0.395 nan 4.420 nan 0.000 0.277 91 P C -0.476 176.840 177.300 0.026 0.000 1.271 91 P CA -0.226 62.890 63.100 0.027 0.000 0.795 91 P CB 1.127 32.845 31.700 0.030 0.000 1.101 92 E N 0.315 120.527 120.200 0.019 0.000 2.349 92 E HA 0.251 4.601 4.350 -0.000 0.000 0.265 92 E C -2.048 174.564 176.600 0.020 0.000 1.064 92 E CA -1.639 54.771 56.400 0.016 0.000 0.886 92 E CB -0.386 29.320 29.700 0.011 0.000 1.036 92 E HN 0.341 nan 8.360 nan 0.000 0.413 93 P HA -0.079 nan 4.420 nan 0.000 0.264 93 P C 0.436 177.747 177.300 0.017 0.000 1.179 93 P CA 1.117 64.228 63.100 0.018 0.000 0.763 93 P CB 0.323 32.030 31.700 0.012 0.000 0.806 94 G N 0.269 109.082 108.800 0.021 0.000 2.162 94 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.260 94 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.260 94 G C -0.059 174.853 174.900 0.020 0.000 0.976 94 G CA 0.071 45.183 45.100 0.019 0.000 0.655 94 G HN 0.708 nan 8.290 nan 0.000 0.533 95 V N -1.420 118.508 119.914 0.024 0.000 3.232 95 V HA 0.857 4.977 4.120 -0.000 0.000 0.303 95 V C 1.006 177.116 176.094 0.027 0.000 1.311 95 V CA 1.222 63.535 62.300 0.022 0.000 1.061 95 V CB 1.637 33.469 31.823 0.016 0.000 1.085 95 V HN 2.353 nan 8.190 nan 0.000 0.447 96 G N 1.504 110.318 108.800 0.023 0.000 2.598 96 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.244 96 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.244 96 G C -0.107 174.812 174.900 0.032 0.000 1.302 96 G CA 0.198 45.312 45.100 0.024 0.000 0.903 96 G HN 2.118 nan 8.290 nan 0.000 0.575 97 C N 0.141 119.460 119.300 0.031 0.000 2.919 97 C HA 0.777 5.237 4.460 -0.000 0.000 0.337 97 C C 1.578 176.588 174.990 0.033 0.000 1.039 97 C CA 0.471 59.510 59.018 0.036 0.000 1.373 97 C CB 0.156 27.904 27.740 0.013 0.000 1.843 97 C HN 2.132 nan 8.230 nan 0.000 0.493 98 A N 3.605 126.482 122.820 0.095 0.000 2.015 98 A HA 0.140 4.460 4.320 -0.000 0.000 0.219 98 A C 2.101 179.646 177.584 -0.066 0.000 1.163 98 A CA 2.108 54.224 52.037 0.132 0.000 0.646 98 A CB -0.642 18.561 19.000 0.338 0.000 0.806 98 A HN 1.390 nan 8.150 nan 0.000 0.448 99 G N -0.123 108.555 108.800 -0.204 0.000 2.421 99 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.216 99 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.216 99 G C 1.680 176.367 174.900 -0.355 0.000 1.171 99 G CA 1.181 45.913 45.100 -0.613 0.000 0.775 99 G HN 0.528 nan 8.290 nan 0.000 0.543 100 R N 0.965 121.365 120.500 -0.167 0.000 2.120 100 R HA 0.036 4.376 4.340 -0.000 0.000 0.234 100 R C 2.557 178.803 176.300 -0.089 0.000 1.123 100 R CA 1.709 57.746 56.100 -0.104 0.000 0.975 100 R CB -1.008 29.260 30.300 -0.053 0.000 0.866 100 R HN 0.262 nan 8.270 nan 0.000 0.446 101 G N -0.773 107.977 108.800 -0.083 0.000 2.422 101 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.218 101 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.218 101 G C 1.345 176.215 174.900 -0.051 0.000 1.140 101 G CA 0.832 45.904 45.100 -0.046 0.000 0.775 101 G HN 0.243 nan 8.290 nan 0.000 0.545 102 V N 0.984 120.827 119.914 -0.119 0.000 2.323 102 V HA -0.063 4.057 4.120 -0.000 0.000 0.244 102 V C 2.768 178.821 176.094 -0.069 0.000 1.041 102 V CA 1.201 63.444 62.300 -0.094 0.000 1.025 102 V CB -0.311 31.382 31.823 -0.218 0.000 0.656 102 V HN 0.374 nan 8.190 nan 0.000 0.451 103 I N 0.034 120.537 120.570 -0.113 0.000 2.151 103 I HA -0.295 3.875 4.170 -0.000 0.000 0.243 103 I C 2.534 178.646 176.117 -0.009 0.000 1.080 103 I CA 2.075 63.336 61.300 -0.064 0.000 1.339 103 I CB -0.669 37.286 38.000 -0.075 0.000 1.039 103 I HN 0.327 nan 8.210 nan 0.000 0.409 104 T N 0.647 115.196 114.554 -0.009 0.000 2.708 104 T HA -0.144 4.206 4.350 -0.000 0.000 0.266 104 T C 2.066 176.806 174.700 0.067 0.000 1.037 104 T CA 1.411 63.524 62.100 0.023 0.000 1.146 104 T CB -0.364 68.503 68.868 -0.001 0.000 0.865 104 T HN 0.485 nan 8.240 nan 0.000 0.435 105 A N 1.417 124.270 122.820 0.055 0.000 1.859 105 A HA -0.115 4.205 4.320 -0.000 0.000 0.217 105 A C 2.295 179.981 177.584 0.170 0.000 1.198 105 A CA 1.637 53.737 52.037 0.105 0.000 0.629 105 A CB -0.992 18.059 19.000 0.085 0.000 0.830 105 A HN 0.523 nan 8.150 nan 0.000 0.446 106 I N -0.023 120.628 120.570 0.136 0.000 2.264 106 I HA -0.289 3.881 4.170 -0.000 0.000 0.248 106 I C 2.187 178.376 176.117 0.120 0.000 1.111 106 I CA 1.278 62.673 61.300 0.159 0.000 1.382 106 I CB -0.485 37.585 38.000 0.117 0.000 1.060 106 I HN 0.355 nan 8.210 nan 0.000 0.418 107 N N 0.806 119.564 118.700 0.097 0.000 2.084 107 N HA -0.220 4.520 4.740 -0.000 0.000 0.190 107 N C 1.801 177.353 175.510 0.071 0.000 1.030 107 N CA 1.353 54.446 53.050 0.072 0.000 0.849 107 N CB -0.635 37.891 38.487 0.064 0.000 1.012 107 N HN 0.275 nan 8.380 nan 0.000 0.423 108 F N 2.046 121.986 119.950 -0.015 0.000 2.091 108 F HA -0.133 4.394 4.527 -0.000 0.000 0.299 108 F C 2.071 177.833 175.800 -0.064 0.000 1.103 108 F CA 1.246 59.227 58.000 -0.032 0.000 1.228 108 F CB -0.461 38.523 39.000 -0.026 0.000 0.984 108 F HN -0.051 nan 8.300 nan 0.000 0.477 109 L N -0.092 121.059 121.223 -0.119 0.000 2.083 109 L HA -0.179 4.161 4.340 -0.000 0.000 0.209 109 L C 2.555 179.181 176.870 -0.407 0.000 1.083 109 L CA 1.191 55.831 54.840 -0.334 0.000 0.752 109 L CB -0.796 41.146 42.059 -0.195 0.000 0.899 109 L HN 0.144 nan 8.230 nan 0.000 0.433 110 E N 0.274 120.359 120.200 -0.191 0.000 2.015 110 E HA -0.216 4.134 4.350 -0.000 0.000 0.191 110 E C 2.134 178.639 176.600 -0.159 0.000 0.991 110 E CA 1.221 57.555 56.400 -0.110 0.000 0.802 110 E CB -0.134 29.568 29.700 0.003 0.000 0.759 110 E HN 0.378 nan 8.360 nan 0.000 0.447 111 E N 0.719 120.820 120.200 -0.164 0.000 2.204 111 E HA -0.157 4.193 4.350 -0.000 0.000 0.195 111 E C 1.486 177.939 176.600 -0.246 0.000 0.990 111 E CA 0.828 57.131 56.400 -0.162 0.000 0.821 111 E CB -0.029 29.604 29.700 -0.111 0.000 0.750 111 E HN 0.067 nan 8.360 nan 0.000 0.477 112 E N -0.590 119.351 120.200 -0.432 0.000 2.437 112 E HA 0.158 4.508 4.350 -0.000 0.000 0.189 112 E C 0.061 176.454 176.600 -0.346 0.000 1.054 112 E CA 0.370 56.485 56.400 -0.475 0.000 0.874 112 E CB -0.041 29.096 29.700 -0.938 0.000 1.011 112 E HN 0.199 nan 8.360 nan 0.000 0.474 113 G N 0.848 109.475 108.800 -0.288 0.000 2.334 113 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.279 113 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.279 113 G C 0.768 175.507 174.900 -0.269 0.000 0.918 113 G CA 0.338 45.305 45.100 -0.221 0.000 1.314 113 G HN 0.410 nan 8.290 nan 0.000 0.463 114 A N 0.318 122.857 122.820 -0.468 0.000 2.208 114 A HA 0.496 4.816 4.320 -0.000 0.000 0.209 114 A C 0.886 178.308 177.584 -0.269 0.000 1.161 114 A CA 0.864 52.645 52.037 -0.426 0.000 0.782 114 A CB 0.059 18.735 19.000 -0.539 0.000 0.816 114 A HN 0.661 nan 8.150 nan 0.000 0.477 120 D N 3.105 123.494 120.400 -0.019 0.000 2.149 120 D HA 0.129 4.769 4.640 -0.000 0.000 0.206 120 D C -0.161 175.905 176.300 -0.390 0.000 0.967 120 D CA 1.717 55.613 54.000 -0.173 0.000 0.848 120 D CB 0.309 41.092 40.800 -0.028 0.000 0.998 120 D HN 0.241 nan 8.370 nan 0.000 0.474 121 F N -0.200 119.763 119.950 0.022 0.000 2.576 121 F HA 0.390 4.917 4.527 -0.000 0.000 0.313 121 F C -0.296 175.472 175.800 -0.053 0.000 1.078 121 F CA -1.013 56.976 58.000 -0.019 0.000 0.921 121 F CB 2.306 41.418 39.000 0.188 0.000 1.232 121 F HN -0.434 nan 8.300 nan 0.000 0.459 122 V N 2.986 122.861 119.914 -0.065 0.000 2.487 122 V HA 0.437 4.557 4.120 -0.000 0.000 0.298 122 V C -1.148 174.737 176.094 -0.347 0.000 1.028 122 V CA -0.849 61.326 62.300 -0.208 0.000 0.860 122 V CB 1.732 33.238 31.823 -0.527 0.000 0.991 122 V HN 0.522 nan 8.190 nan 0.000 0.427 123 F N 4.157 124.005 119.950 -0.170 0.000 2.427 123 F HA 0.564 5.091 4.527 -0.000 0.000 0.348 123 F C -0.443 175.266 175.800 -0.152 0.000 1.125 123 F CA -0.570 57.370 58.000 -0.099 0.000 0.989 123 F CB 1.507 40.476 39.000 -0.053 0.000 1.165 123 F HN 0.384 nan 8.300 nan 0.000 0.442 124 Y N 1.677 122.040 120.300 0.105 0.000 2.367 124 Y HA 0.225 4.775 4.550 -0.000 0.000 0.342 124 Y C 0.041 175.946 175.900 0.008 0.000 0.979 124 Y CA -0.892 57.235 58.100 0.045 0.000 1.161 124 Y CB 0.783 39.233 38.460 -0.016 0.000 1.155 124 Y HN 0.425 nan 8.280 nan 0.000 0.503 125 D N 3.803 124.286 120.400 0.138 0.000 2.456 125 D HA 0.366 5.006 4.640 -0.000 0.000 0.219 125 D C -0.599 175.687 176.300 -0.024 0.000 1.126 125 D CA -0.071 53.951 54.000 0.037 0.000 0.890 125 D CB 0.404 41.221 40.800 0.028 0.000 1.025 125 D HN 0.223 nan 8.370 nan 0.000 0.511 129 D N 0.671 120.922 120.400 -0.249 0.000 2.533 129 D HA 0.154 4.794 4.640 -0.000 0.000 0.236 129 D C 1.538 177.766 176.300 -0.120 0.000 1.137 129 D CA 0.303 54.230 54.000 -0.121 0.000 0.867 129 D CB 1.548 42.274 40.800 -0.123 0.000 1.170 129 D HN 0.704 nan 8.370 nan 0.000 0.474 130 V N 1.143 121.095 119.914 0.064 0.000 1.935 130 V HA -0.012 4.108 4.120 -0.000 0.000 0.262 130 V C 1.458 177.624 176.094 0.120 0.000 1.726 130 V CA -0.301 62.083 62.300 0.140 0.000 1.656 130 V CB -0.923 30.928 31.823 0.047 0.000 1.532 130 V HN 0.414 nan 8.190 nan 0.000 0.509 131 V N -0.490 119.497 119.914 0.122 0.000 3.510 131 V HA 0.180 4.300 4.120 -0.000 0.000 0.270 131 V C 0.917 177.120 176.094 0.182 0.000 1.201 131 V CA 0.513 62.886 62.300 0.121 0.000 1.166 131 V CB -1.726 30.144 31.823 0.079 0.000 0.825 131 V HN 1.035 nan 8.190 nan 0.000 0.484 132 C N -3.550 115.909 119.300 0.266 0.000 3.253 132 C HA 0.784 5.244 4.460 -0.000 0.000 0.362 132 C C 1.863 176.954 174.990 0.169 0.000 1.487 132 C CA -0.201 58.936 59.018 0.197 0.000 1.179 132 C CB 0.923 28.765 27.740 0.171 0.000 1.660 132 C HN 0.412 nan 8.230 nan 0.000 0.438 133 G N 0.679 109.539 108.800 0.099 0.000 2.440 133 G HA2 0.158 4.118 3.960 -0.000 0.000 0.218 133 G HA3 0.158 4.118 3.960 -0.000 0.000 0.218 133 G C 1.492 176.387 174.900 -0.009 0.000 1.154 133 G CA 1.603 46.749 45.100 0.077 0.000 0.767 133 G HN 1.712 nan 8.290 nan 0.000 0.552 134 G N 0.229 108.956 108.800 -0.122 0.000 2.450 134 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.220 134 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.220 134 G C 1.300 175.972 174.900 -0.381 0.000 1.130 134 G CA 0.450 45.370 45.100 -0.300 0.000 0.760 134 G HN 0.364 nan 8.290 nan 0.000 0.557 135 F N 0.824 120.790 119.950 0.026 0.000 2.804 135 F HA 0.435 4.962 4.527 -0.000 0.000 0.303 135 F C 2.200 178.033 175.800 0.056 0.000 1.154 135 F CA 0.108 58.139 58.000 0.052 0.000 1.401 135 F CB 0.361 39.418 39.000 0.094 0.000 1.106 135 F HN 0.223 nan 8.300 nan 0.000 0.568 136 A N -1.242 121.593 122.820 0.024 0.000 2.382 136 A HA 0.163 4.483 4.320 -0.000 0.000 0.228 136 A C 2.102 179.485 177.584 -0.336 0.000 1.217 136 A CA -0.021 51.885 52.037 -0.218 0.000 0.923 136 A CB -0.216 18.531 19.000 -0.421 0.000 0.979 136 A HN 0.100 nan 8.150 nan 0.000 0.515 137 M N 0.289 119.773 119.600 -0.194 0.000 2.106 137 M HA -0.115 4.365 4.480 -0.000 0.000 0.259 137 M C -0.859 175.294 176.300 -0.244 0.000 1.068 137 M CA 1.787 56.978 55.300 -0.181 0.000 1.100 137 M CB -1.714 30.809 32.600 -0.128 0.000 1.351 137 M HN 0.119 nan 8.290 nan 0.000 0.404 138 P HA -0.085 nan 4.420 nan 0.000 0.223 138 P C 0.997 178.054 177.300 -0.405 0.000 1.144 138 P CA 1.063 63.808 63.100 -0.591 0.000 0.783 138 P CB -0.309 31.003 31.700 -0.646 0.000 0.771 139 I N -5.500 114.901 120.570 -0.282 0.000 3.877 139 I HA 0.318 4.488 4.170 -0.000 0.000 0.332 139 I C 0.458 176.454 176.117 -0.201 0.000 1.525 139 I CA -0.619 60.548 61.300 -0.220 0.000 1.146 139 I CB 0.131 38.013 38.000 -0.197 0.000 1.137 139 I HN -0.284 nan 8.210 nan 0.000 0.424 140 R N 1.355 121.756 120.500 -0.165 0.000 2.574 140 R HA 0.298 4.638 4.340 -0.000 0.000 0.266 140 R C 0.035 176.345 176.300 0.016 0.000 1.157 140 R CA -0.755 55.337 56.100 -0.014 0.000 1.187 140 R CB 0.561 30.862 30.300 0.002 0.000 1.179 140 R HN 0.158 nan 8.270 nan 0.000 0.600 141 E N 1.035 121.267 120.200 0.053 0.000 2.608 141 E HA -0.182 4.168 4.350 -0.000 0.000 0.259 141 E C -0.528 176.086 176.600 0.023 0.000 0.951 141 E CA 1.100 57.522 56.400 0.037 0.000 0.945 141 E CB -0.175 29.548 29.700 0.038 0.000 0.916 141 E HN 0.602 nan 8.360 nan 0.000 0.477 142 N N 1.746 120.457 118.700 0.018 0.000 2.741 142 N HA -0.231 4.509 4.740 -0.000 0.000 0.251 142 N C -0.317 175.207 175.510 0.024 0.000 1.112 142 N CA 0.552 53.614 53.050 0.019 0.000 0.750 142 N CB -0.230 38.273 38.487 0.027 0.000 1.119 142 N HN 0.383 nan 8.380 nan 0.000 0.561 143 K N 0.626 121.031 120.400 0.008 0.000 2.989 143 K HA 0.615 4.935 4.320 -0.000 0.000 0.260 143 K C 0.446 177.052 176.600 0.011 0.000 0.982 143 K CA 0.044 56.335 56.287 0.008 0.000 1.553 143 K CB -0.380 32.075 32.500 -0.076 0.000 3.152 143 K HN 0.065 nan 8.250 nan 0.000 0.970 144 A N 1.361 124.176 122.820 -0.007 0.000 2.477 144 A HA 0.069 4.389 4.320 -0.000 0.000 0.246 144 A C 0.697 178.284 177.584 0.004 0.000 1.078 144 A CA 0.340 52.399 52.037 0.036 0.000 0.770 144 A CB 0.437 19.466 19.000 0.049 0.000 1.011 144 A HN 0.468 nan 8.150 nan 0.000 0.494 145 Q N 0.382 120.185 119.800 0.006 0.000 2.394 145 Q HA 0.123 4.463 4.340 -0.000 0.000 0.218 145 Q C -0.262 175.736 176.000 -0.003 0.000 0.907 145 Q CA 1.188 56.991 55.803 -0.000 0.000 0.919 145 Q CB 0.458 29.194 28.738 -0.003 0.000 1.051 145 Q HN 0.878 nan 8.270 nan 0.000 0.538 146 E N -0.000 120.206 120.200 0.011 0.000 2.171 146 E HA 0.478 4.828 4.350 -0.000 0.000 0.271 146 E C -0.893 175.675 176.600 -0.053 0.000 0.916 146 E CA -0.331 56.051 56.400 -0.029 0.000 0.774 146 E CB 2.231 31.992 29.700 0.102 0.000 1.128 146 E HN 0.093 nan 8.360 nan 0.000 0.403 147 I N 2.907 123.354 120.570 -0.205 0.000 2.433 147 I HA 0.339 4.509 4.170 -0.000 0.000 0.292 147 I C -1.093 174.798 176.117 -0.377 0.000 1.001 147 I CA -0.851 60.389 61.300 -0.101 0.000 1.119 147 I CB 0.971 38.965 38.000 -0.009 0.000 1.289 147 I HN 0.462 nan 8.210 nan 0.000 0.438 148 Y N 5.909 126.305 120.300 0.160 0.000 2.409 148 Y HA 0.585 5.135 4.550 -0.000 0.000 0.343 148 Y C -0.173 175.818 175.900 0.152 0.000 0.973 148 Y CA -0.666 57.519 58.100 0.141 0.000 1.064 148 Y CB 1.888 40.437 38.460 0.149 0.000 1.207 148 Y HN 0.294 nan 8.280 nan 0.000 0.452 149 I N 4.380 125.079 120.570 0.215 0.000 2.382 149 I HA 0.349 4.519 4.170 -0.000 0.000 0.286 149 I C -0.726 175.480 176.117 0.148 0.000 1.002 149 I CA -1.046 60.357 61.300 0.171 0.000 1.135 149 I CB 1.532 39.591 38.000 0.099 0.000 1.288 149 I HN 0.338 nan 8.210 nan 0.000 0.448 150 V N 7.309 127.301 119.914 0.130 0.000 2.481 150 V HA 0.628 4.748 4.120 -0.000 0.000 0.286 150 V C 0.061 176.190 176.094 0.059 0.000 1.042 150 V CA -0.005 62.347 62.300 0.087 0.000 0.928 150 V CB 0.952 32.815 31.823 0.067 0.000 0.986 150 V HN 1.090 nan 8.190 nan 0.000 0.462 151 C N 3.489 122.812 119.300 0.038 0.000 3.642 151 C HA 1.036 5.496 4.460 -0.000 0.000 0.339 151 C C 0.074 175.063 174.990 -0.002 0.000 4.441 151 C CA 0.131 59.163 59.018 0.023 0.000 1.486 151 C CB 0.969 28.726 27.740 0.029 0.000 5.028 151 C HN 1.693 nan 8.230 nan 0.000 0.513 152 S N -1.543 114.156 115.700 -0.001 0.000 2.660 152 S HA 0.535 5.005 4.470 -0.000 0.000 0.264 152 S C -0.058 174.538 174.600 -0.006 0.000 1.131 152 S CA 0.255 58.447 58.200 -0.013 0.000 0.846 152 S CB 0.398 63.584 63.200 -0.023 0.000 1.151 152 S HN 2.303 nan 8.310 nan 0.000 0.486 153 G N 0.042 108.838 108.800 -0.006 0.000 3.332 153 G HA2 0.288 4.248 3.960 -0.000 0.000 0.242 153 G HA3 0.288 4.248 3.960 -0.000 0.000 0.242 153 G C 0.093 174.983 174.900 -0.018 0.000 1.276 153 G CA 0.018 45.102 45.100 -0.026 0.000 0.988 153 G HN 0.603 nan 8.290 nan 0.000 0.517 154 E N 0.546 120.743 120.200 -0.006 0.000 2.227 154 E HA 0.248 4.598 4.350 -0.000 0.000 0.282 154 E C 1.363 177.969 176.600 0.009 0.000 1.015 154 E CA -0.731 55.669 56.400 0.001 0.000 0.823 154 E CB 1.287 30.988 29.700 0.003 0.000 1.081 154 E HN 0.075 nan 8.360 nan 0.000 0.396 155 M N 4.873 124.477 119.600 0.006 0.000 2.471 155 M HA -0.308 4.172 4.480 -0.000 0.000 0.260 155 M C 1.591 177.918 176.300 0.044 0.000 1.065 155 M CA 2.222 57.531 55.300 0.015 0.000 1.075 155 M CB -0.401 32.195 32.600 -0.007 0.000 1.258 155 M HN 0.635 nan 8.290 nan 0.000 0.457 156 M N -0.210 119.402 119.600 0.020 0.000 2.460 156 M HA 0.106 4.586 4.480 -0.000 0.000 0.263 156 M C 1.916 178.281 176.300 0.108 0.000 1.071 156 M CA 1.535 56.866 55.300 0.052 0.000 1.096 156 M CB -0.842 31.746 32.600 -0.020 0.000 1.408 156 M HN 0.518 nan 8.290 nan 0.000 0.463 157 A N -0.667 122.192 122.820 0.064 0.000 1.929 157 A HA -0.121 4.199 4.320 -0.000 0.000 0.216 157 A C 2.114 179.737 177.584 0.064 0.000 1.176 157 A CA 1.468 53.538 52.037 0.055 0.000 0.628 157 A CB -0.465 18.551 19.000 0.027 0.000 0.816 157 A HN 0.499 nan 8.150 nan 0.000 0.444 158 M N -2.360 117.278 119.600 0.065 0.000 2.200 158 M HA -0.052 4.428 4.480 -0.000 0.000 0.265 158 M C 2.184 178.530 176.300 0.078 0.000 1.066 158 M CA 1.513 56.843 55.300 0.051 0.000 1.127 158 M CB -0.415 32.204 32.600 0.032 0.000 1.379 158 M HN 0.588 nan 8.290 nan 0.000 0.420 159 Y N 1.140 121.434 120.300 -0.010 0.000 2.274 159 Y HA -0.196 4.354 4.550 -0.000 0.000 0.290 159 Y C 2.321 178.217 175.900 -0.006 0.000 1.145 159 Y CA 1.508 59.603 58.100 -0.008 0.000 1.203 159 Y CB -0.187 38.269 38.460 -0.006 0.000 0.984 159 Y HN 0.160 nan 8.280 nan 0.000 0.533 160 A N 0.427 123.319 122.820 0.120 0.000 1.873 160 A HA -0.073 4.247 4.320 -0.000 0.000 0.215 160 A C 2.413 179.979 177.584 -0.031 0.000 1.186 160 A CA 1.675 53.738 52.037 0.043 0.000 0.616 160 A CB -1.456 17.593 19.000 0.083 0.000 0.823 160 A HN 0.577 nan 8.150 nan 0.000 0.442 161 A N 0.101 122.914 122.820 -0.011 0.000 1.902 161 A HA -0.221 4.099 4.320 -0.000 0.000 0.217 161 A C 2.072 179.615 177.584 -0.068 0.000 1.181 161 A CA 1.725 53.750 52.037 -0.021 0.000 0.623 161 A CB -0.768 18.234 19.000 0.003 0.000 0.818 161 A HN 0.672 nan 8.150 nan 0.000 0.443 162 N N -0.282 118.359 118.700 -0.099 0.000 2.166 162 N HA -0.164 4.576 4.740 -0.000 0.000 0.186 162 N C 1.748 177.150 175.510 -0.179 0.000 1.019 162 N CA 1.430 54.401 53.050 -0.131 0.000 0.856 162 N CB -0.293 38.105 38.487 -0.149 0.000 0.993 162 N HN 0.672 nan 8.380 nan 0.000 0.426 163 N N 0.430 118.980 118.700 -0.250 0.000 2.106 163 N HA -0.065 4.675 4.740 -0.000 0.000 0.188 163 N C 2.002 177.421 175.510 -0.151 0.000 1.029 163 N CA 0.639 53.547 53.050 -0.238 0.000 0.848 163 N CB 0.081 38.400 38.487 -0.281 0.000 1.007 163 N HN 0.210 nan 8.380 nan 0.000 0.423 164 I N 0.744 121.232 120.570 -0.137 0.000 2.208 164 I HA -0.272 3.898 4.170 -0.000 0.000 0.245 164 I C 2.221 178.242 176.117 -0.160 0.000 1.097 164 I CA 0.918 62.117 61.300 -0.168 0.000 1.363 164 I CB -0.242 37.665 38.000 -0.155 0.000 1.051 164 I HN 0.088 nan 8.210 nan 0.000 0.413 165 S N 0.470 116.097 115.700 -0.120 0.000 2.402 165 S HA -0.202 4.268 4.470 -0.000 0.000 0.233 165 S C 1.908 176.458 174.600 -0.083 0.000 1.030 165 S CA 1.257 59.400 58.200 -0.095 0.000 1.003 165 S CB -0.219 62.935 63.200 -0.076 0.000 0.813 165 S HN 0.398 nan 8.310 nan 0.000 0.477 166 K N 0.532 120.879 120.400 -0.089 0.000 2.148 166 K HA -0.038 4.282 4.320 -0.000 0.000 0.204 166 K C 2.381 178.952 176.600 -0.048 0.000 1.050 166 K CA 1.130 57.375 56.287 -0.070 0.000 0.942 166 K CB -0.477 31.975 32.500 -0.080 0.000 0.724 166 K HN 0.448 nan 8.250 nan 0.000 0.446 167 G N 1.657 110.426 108.800 -0.051 0.000 2.394 167 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.215 167 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.215 167 G C 1.545 176.487 174.900 0.070 0.000 1.165 167 G CA 0.323 45.432 45.100 0.015 0.000 0.784 167 G HN 0.114 nan 8.290 nan 0.000 0.535 168 I N 0.568 121.118 120.570 -0.032 0.000 2.264 168 I HA -0.195 3.975 4.170 -0.000 0.000 0.248 168 I C 2.758 178.889 176.117 0.023 0.000 1.111 168 I CA 0.551 61.843 61.300 -0.013 0.000 1.382 168 I CB -0.244 37.714 38.000 -0.070 0.000 1.060 168 I HN 0.025 nan 8.210 nan 0.000 0.418 169 V N 0.984 120.891 119.914 -0.011 0.000 2.295 169 V HA -0.333 3.787 4.120 -0.000 0.000 0.246 169 V C 2.551 178.621 176.094 -0.040 0.000 1.049 169 V CA 2.119 64.404 62.300 -0.025 0.000 1.024 169 V CB -0.675 31.125 31.823 -0.039 0.000 0.648 169 V HN 0.433 nan 8.190 nan 0.000 0.447 170 K N -0.792 119.569 120.400 -0.064 0.000 2.032 170 K HA -0.213 4.107 4.320 -0.000 0.000 0.209 170 K C 2.122 178.562 176.600 -0.267 0.000 1.048 170 K CA 2.058 58.233 56.287 -0.186 0.000 0.927 170 K CB -0.310 32.025 32.500 -0.275 0.000 0.712 170 K HN 0.516 nan 8.250 nan 0.000 0.441 171 Y N -0.167 120.104 120.300 -0.048 0.000 2.457 171 Y HA 0.032 4.582 4.550 -0.000 0.000 0.292 171 Y C 2.127 178.004 175.900 -0.038 0.000 1.125 171 Y CA 0.753 58.828 58.100 -0.041 0.000 1.254 171 Y CB -0.015 38.417 38.460 -0.047 0.000 1.012 171 Y HN 0.203 nan 8.280 nan 0.000 0.555 172 A N 0.373 123.233 122.820 0.068 0.000 1.930 172 A HA -0.133 4.187 4.320 -0.000 0.000 0.215 172 A C 2.110 179.694 177.584 0.000 0.000 1.176 172 A CA 1.506 53.561 52.037 0.029 0.000 0.632 172 A CB -1.408 17.598 19.000 0.010 0.000 0.819 172 A HN 0.500 nan 8.150 nan 0.000 0.445 173 N N 0.059 118.744 118.700 -0.024 0.000 2.188 173 N HA -0.002 4.738 4.740 -0.000 0.000 0.184 173 N C 2.289 177.776 175.510 -0.037 0.000 1.018 173 N CA 2.249 55.279 53.050 -0.035 0.000 0.858 173 N CB -0.983 37.473 38.487 -0.052 0.000 0.989 173 N HN 0.747 nan 8.380 nan 0.000 0.426 174 S N -0.404 115.265 115.700 -0.052 0.000 2.338 174 S HA 0.436 4.906 4.470 -0.000 0.000 0.218 174 S C 1.704 176.299 174.600 -0.008 0.000 1.032 174 S CA 1.687 59.859 58.200 -0.047 0.000 0.999 174 S CB -0.528 62.620 63.200 -0.088 0.000 0.905 174 S HN 0.919 nan 8.310 nan 0.000 0.439 175 G N -0.723 108.088 108.800 0.019 0.000 3.302 175 G HA2 0.487 4.447 3.960 -0.000 0.000 0.170 175 G HA3 0.487 4.447 3.960 -0.000 0.000 0.170 175 G C -0.571 174.343 174.900 0.023 0.000 1.119 175 G CA 0.568 45.684 45.100 0.027 0.000 0.826 175 G HN 0.564 nan 8.290 nan 0.000 0.646 176 S N -0.426 115.290 115.700 0.025 0.000 2.532 176 S HA 0.603 5.073 4.470 -0.000 0.000 0.256 176 S C -1.347 173.262 174.600 0.014 0.000 1.298 176 S CA -0.583 57.626 58.200 0.015 0.000 1.166 176 S CB 0.391 63.596 63.200 0.009 0.000 1.022 176 S HN 1.116 nan 8.310 nan 0.000 0.480 177 V N 5.703 125.626 119.914 0.014 0.000 3.000 177 V HA 0.723 4.843 4.120 -0.000 0.000 0.300 177 V C -1.772 174.318 176.094 -0.007 0.000 1.251 177 V CA -0.592 61.711 62.300 0.004 0.000 0.972 177 V CB 2.186 34.016 31.823 0.011 0.000 1.065 177 V HN 0.812 nan 8.190 nan 0.000 0.431 178 R N 3.827 124.310 120.500 -0.027 0.000 2.855 178 R HA 0.562 4.902 4.340 -0.000 0.000 0.266 178 R C -1.381 174.866 176.300 -0.089 0.000 1.034 178 R CA -0.795 55.278 56.100 -0.045 0.000 0.944 178 R CB 2.119 32.397 30.300 -0.036 0.000 1.219 178 R HN 0.714 nan 8.270 nan 0.000 0.474 179 L N 1.292 122.457 121.223 -0.097 0.000 2.265 179 L HA 0.308 4.648 4.340 -0.000 0.000 0.288 179 L C 1.061 177.813 176.870 -0.198 0.000 1.058 179 L CA 0.214 54.966 54.840 -0.146 0.000 0.809 179 L CB 1.405 43.408 42.059 -0.093 0.000 1.179 179 L HN 0.915 nan 8.230 nan 0.000 0.429 180 G N 2.783 111.329 108.800 -0.422 0.000 2.603 180 G HA2 0.418 4.378 3.960 -0.000 0.000 0.214 180 G HA3 0.418 4.378 3.960 -0.000 0.000 0.214 180 G C 0.512 175.303 174.900 -0.182 0.000 1.140 180 G CA 0.643 45.475 45.100 -0.448 0.000 0.800 180 G HN 0.909 nan 8.290 nan 0.000 0.533 181 G N -1.184 107.521 108.800 -0.158 0.000 2.361 181 G HA2 0.326 4.286 3.960 -0.000 0.000 0.305 181 G HA3 0.326 4.286 3.960 -0.000 0.000 0.305 181 G C -1.962 173.016 174.900 0.130 0.000 1.367 181 G CA -1.023 44.115 45.100 0.063 0.000 0.951 181 G HN 0.271 nan 8.290 nan 0.000 0.615 182 L N 0.225 121.529 121.223 0.134 0.000 2.325 182 L HA 0.721 5.061 4.340 -0.000 0.000 0.279 182 L C 0.424 177.390 176.870 0.160 0.000 1.054 182 L CA -0.621 54.296 54.840 0.128 0.000 0.804 182 L CB 1.469 43.577 42.059 0.082 0.000 1.200 182 L HN 0.497 nan 8.230 nan 0.000 0.436 183 I N 2.304 122.963 120.570 0.147 0.000 2.382 183 I HA 0.237 4.407 4.170 -0.000 0.000 0.286 183 I C -0.597 175.555 176.117 0.059 0.000 1.002 183 I CA -0.435 60.941 61.300 0.125 0.000 1.135 183 I CB 1.637 39.714 38.000 0.128 0.000 1.288 183 I HN 0.504 nan 8.210 nan 0.000 0.448 184 C N 6.512 125.823 119.300 0.018 0.000 2.281 184 C HA 0.357 4.817 4.460 -0.000 0.000 0.336 184 C C 0.257 175.113 174.990 -0.224 0.000 1.217 184 C CA -0.472 58.505 59.018 -0.069 0.000 1.730 184 C CB -0.883 26.852 27.740 -0.008 0.000 2.338 184 C HN 0.642 nan 8.230 nan 0.000 0.521 185 N N 3.512 122.118 118.700 -0.158 0.000 2.469 185 N HA 0.174 4.914 4.740 -0.000 0.000 0.239 185 N C -0.103 175.267 175.510 -0.233 0.000 1.053 185 N CA 0.403 53.346 53.050 -0.178 0.000 0.937 185 N CB 1.220 39.660 38.487 -0.079 0.000 1.163 185 N HN 0.759 nan 8.380 nan 0.000 0.509 186 S N 1.892 117.345 115.700 -0.412 0.000 2.552 186 S HA 0.093 4.563 4.470 -0.000 0.000 0.289 186 S C 1.189 175.712 174.600 -0.129 0.000 1.304 186 S CA 0.123 58.121 58.200 -0.337 0.000 1.063 186 S CB 0.442 63.346 63.200 -0.494 0.000 0.848 186 S HN 0.533 nan 8.310 nan 0.000 0.499 187 R N 2.659 123.130 120.500 -0.048 0.000 2.404 187 R HA 0.239 4.579 4.340 -0.000 0.000 0.237 187 R C 0.213 176.521 176.300 0.013 0.000 0.907 187 R CA 0.262 56.352 56.100 -0.017 0.000 1.063 187 R CB -0.236 30.061 30.300 -0.006 0.000 1.134 187 R HN 0.953 nan 8.270 nan 0.000 0.529 188 N N 1.626 120.354 118.700 0.047 0.000 2.725 188 N HA -0.157 4.583 4.740 -0.000 0.000 0.256 188 N C -0.906 174.640 175.510 0.061 0.000 1.087 188 N CA 0.432 53.525 53.050 0.072 0.000 0.690 188 N CB -0.315 38.199 38.487 0.044 0.000 0.891 188 N HN 0.332 nan 8.380 nan 0.000 0.553 193 D N 1.437 121.898 120.400 0.101 0.000 2.192 193 D HA -0.256 4.384 4.640 -0.000 0.000 0.189 193 D C 1.440 177.726 176.300 -0.024 0.000 1.007 193 D CA 2.430 56.396 54.000 -0.057 0.000 0.859 193 D CB -0.017 40.479 40.800 -0.506 0.000 0.936 193 D HN 0.395 nan 8.370 nan 0.000 0.447 194 E N -0.658 119.546 120.200 0.005 0.000 2.106 194 E HA -0.135 4.215 4.350 -0.000 0.000 0.192 194 E C 2.161 178.751 176.600 -0.016 0.000 0.984 194 E CA 0.513 56.958 56.400 0.075 0.000 0.806 194 E CB -0.196 29.663 29.700 0.266 0.000 0.750 194 E HN 0.238 nan 8.360 nan 0.000 0.458 195 L N 1.268 122.341 121.223 -0.250 0.000 2.013 195 L HA -0.216 4.124 4.340 -0.000 0.000 0.212 195 L C 2.003 178.735 176.870 -0.231 0.000 1.073 195 L CA 1.656 56.157 54.840 -0.565 0.000 0.753 195 L CB -0.318 41.356 42.059 -0.642 0.000 0.890 195 L HN 0.139 nan 8.230 nan 0.000 0.432 196 I N -0.588 119.925 120.570 -0.095 0.000 2.394 196 I HA -0.257 3.913 4.170 -0.000 0.000 0.251 196 I C 2.609 178.727 176.117 0.002 0.000 1.136 196 I CA 1.269 62.555 61.300 -0.023 0.000 1.425 196 I CB -0.983 37.042 38.000 0.042 0.000 1.079 196 I HN 0.314 nan 8.210 nan 0.000 0.425 197 I N 0.882 121.458 120.570 0.011 0.000 2.315 197 I HA -0.253 3.917 4.170 -0.000 0.000 0.248 197 I C 2.688 178.819 176.117 0.022 0.000 1.117 197 I CA 1.204 62.520 61.300 0.027 0.000 1.404 197 I CB -0.315 37.704 38.000 0.032 0.000 1.071 197 I HN 0.115 nan 8.210 nan 0.000 0.419 198 A N 0.650 123.476 122.820 0.011 0.000 1.902 198 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 198 A C 2.372 179.960 177.584 0.006 0.000 1.181 198 A CA 1.237 53.289 52.037 0.025 0.000 0.623 198 A CB -0.733 18.291 19.000 0.040 0.000 0.818 198 A HN 0.415 nan 8.150 nan 0.000 0.443 199 L N -0.682 120.529 121.223 -0.020 0.000 1.994 199 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 199 L C 2.963 179.833 176.870 0.001 0.000 1.071 199 L CA 1.575 56.406 54.840 -0.014 0.000 0.745 199 L CB -0.592 41.452 42.059 -0.024 0.000 0.892 199 L HN 0.437 nan 8.230 nan 0.000 0.431 200 A N 0.073 122.898 122.820 0.010 0.000 1.917 200 A HA -0.308 4.012 4.320 -0.000 0.000 0.219 200 A C 1.907 179.501 177.584 0.017 0.000 1.182 200 A CA 2.379 54.427 52.037 0.018 0.000 0.633 200 A CB -1.032 17.988 19.000 0.033 0.000 0.819 200 A HN 0.664 nan 8.150 nan 0.000 0.448 201 N N -0.742 117.970 118.700 0.020 0.000 2.166 201 N HA -0.143 4.597 4.740 -0.000 0.000 0.186 201 N C 1.674 177.193 175.510 0.016 0.000 1.019 201 N CA 1.106 54.168 53.050 0.021 0.000 0.856 201 N CB -0.090 38.414 38.487 0.028 0.000 0.993 201 N HN 0.315 nan 8.380 nan 0.000 0.426 202 K N 0.768 121.177 120.400 0.014 0.000 2.057 202 K HA -0.081 4.239 4.320 -0.000 0.000 0.207 202 K C 1.772 178.373 176.600 0.002 0.000 1.049 202 K CA 0.773 57.066 56.287 0.010 0.000 0.931 202 K CB -0.310 32.195 32.500 0.008 0.000 0.714 202 K HN 0.132 nan 8.250 nan 0.000 0.440 203 L N -0.208 121.014 121.223 -0.001 0.000 2.291 203 L HA 0.011 4.351 4.340 -0.000 0.000 0.214 203 L C 1.336 178.203 176.870 -0.006 0.000 1.120 203 L CA 1.566 56.401 54.840 -0.008 0.000 0.799 203 L CB -0.792 41.261 42.059 -0.011 0.000 0.925 203 L HN 0.517 nan 8.230 nan 0.000 0.446 204 G N -1.466 107.335 108.800 0.002 0.000 2.132 204 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.228 204 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.228 204 G C 0.523 175.426 174.900 0.005 0.000 1.000 204 G CA 0.503 45.605 45.100 0.003 0.000 0.693 204 G HN 0.406 nan 8.290 nan 0.000 0.515 205 T N -1.060 113.499 114.554 0.009 0.000 2.619 205 T HA 0.760 5.110 4.350 -0.000 0.000 0.244 205 T C -0.244 174.474 174.700 0.031 0.000 0.893 205 T CA 0.775 62.883 62.100 0.014 0.000 1.093 205 T CB 1.225 70.095 68.868 0.003 0.000 1.567 205 T HN 1.000 nan 8.240 nan 0.000 0.549 206 Q N 0.282 120.110 119.800 0.046 0.000 2.456 206 Q HA 0.535 4.875 4.340 -0.000 0.000 0.284 206 Q C -1.137 174.915 176.000 0.088 0.000 1.061 206 Q CA -0.946 54.896 55.803 0.066 0.000 0.799 206 Q CB 1.844 30.629 28.738 0.078 0.000 1.445 206 Q HN 0.681 nan 8.270 nan 0.000 0.411 207 M N 3.727 123.381 119.600 0.091 0.000 2.435 207 M HA 0.169 4.649 4.480 -0.000 0.000 0.344 207 M C -0.036 176.350 176.300 0.143 0.000 1.329 207 M CA -0.366 55.001 55.300 0.112 0.000 1.320 207 M CB 0.327 32.987 32.600 0.099 0.000 1.309 207 M HN 0.983 nan 8.290 nan 0.000 0.451 208 I N 3.552 124.231 120.570 0.182 0.000 2.236 208 I HA -0.215 3.955 4.170 -0.000 0.000 0.249 208 I C 0.103 176.374 176.117 0.257 0.000 1.102 208 I CA 1.993 63.420 61.300 0.211 0.000 1.365 208 I CB -0.279 37.877 38.000 0.260 0.000 1.051 208 I HN 0.829 nan 8.210 nan 0.000 0.420 209 H N -2.292 116.841 119.070 0.104 0.000 3.081 209 H HA 0.263 4.819 4.556 -0.000 0.000 0.322 209 H C -1.576 173.831 175.328 0.131 0.000 1.266 209 H CA -0.989 55.120 56.048 0.101 0.000 1.279 209 H CB 0.616 30.410 29.762 0.052 0.000 1.954 209 H HN -0.084 nan 8.280 nan 0.000 0.530 210 F N 5.394 125.050 119.950 -0.490 0.000 2.361 210 F HA 0.526 5.053 4.527 -0.000 0.000 0.364 210 F C -1.079 174.528 175.800 -0.322 0.000 1.120 210 F CA -0.556 57.265 58.000 -0.298 0.000 1.102 210 F CB 0.610 39.462 39.000 -0.246 0.000 1.183 210 F HN 0.308 nan 8.300 nan 0.000 0.476 211 V N 9.251 128.868 119.914 -0.495 0.000 2.353 211 V HA 0.261 4.381 4.120 -0.000 0.000 0.264 211 V C -1.804 173.975 176.094 -0.525 0.000 1.049 211 V CA -1.664 60.437 62.300 -0.332 0.000 0.896 211 V CB 0.408 32.152 31.823 -0.132 0.000 1.025 211 V HN 0.618 nan 8.190 nan 0.000 0.475 212 P HA 0.075 nan 4.420 nan 0.000 0.270 212 P C -0.464 176.745 177.300 -0.151 0.000 1.223 212 P CA -0.511 62.492 63.100 -0.161 0.000 0.785 212 P CB 0.988 32.697 31.700 0.015 0.000 0.923 213 R N 1.934 122.381 120.500 -0.089 0.000 2.408 213 R HA 0.167 4.507 4.340 -0.000 0.000 0.308 213 R C -0.376 175.901 176.300 -0.038 0.000 1.210 213 R CA -0.300 55.761 56.100 -0.065 0.000 1.115 213 R CB -0.415 29.856 30.300 -0.048 0.000 1.127 213 R HN 0.372 nan 8.270 nan 0.000 0.523 214 D N 1.725 122.098 120.400 -0.044 0.000 2.168 214 D HA 0.048 4.688 4.640 -0.000 0.000 0.246 214 D C 0.308 176.592 176.300 -0.028 0.000 1.050 214 D CA -0.326 53.655 54.000 -0.031 0.000 0.857 214 D CB 1.354 42.131 40.800 -0.038 0.000 1.169 214 D HN 0.538 nan 8.370 nan 0.000 0.453 215 N N 1.877 120.562 118.700 -0.025 0.000 2.453 215 N HA -0.113 4.627 4.740 -0.000 0.000 0.183 215 N C 1.823 177.299 175.510 -0.057 0.000 1.041 215 N CA 0.635 53.664 53.050 -0.034 0.000 0.900 215 N CB 0.383 38.855 38.487 -0.025 0.000 0.961 215 N HN 0.367 nan 8.380 nan 0.000 0.443 216 V N -1.670 118.215 119.914 -0.048 0.000 2.392 216 V HA -0.190 3.930 4.120 -0.000 0.000 0.249 216 V C 2.206 178.209 176.094 -0.151 0.000 1.059 216 V CA 1.347 63.595 62.300 -0.087 0.000 1.051 216 V CB -1.064 30.751 31.823 -0.014 0.000 0.658 216 V HN 0.007 nan 8.190 nan 0.000 0.455 217 V N 0.543 120.417 119.914 -0.067 0.000 2.250 217 V HA -0.358 3.762 4.120 -0.000 0.000 0.250 217 V C 2.813 178.832 176.094 -0.126 0.000 1.060 217 V CA 2.720 64.987 62.300 -0.055 0.000 1.030 217 V CB -1.113 30.721 31.823 0.019 0.000 0.643 217 V HN 0.536 nan 8.190 nan 0.000 0.445 218 Q N -0.487 119.248 119.800 -0.108 0.000 2.170 218 Q HA -0.116 4.223 4.340 -0.000 0.000 0.203 218 Q C 2.350 178.251 176.000 -0.165 0.000 0.976 218 Q CA 1.439 57.175 55.803 -0.111 0.000 0.858 218 Q CB -0.394 28.299 28.738 -0.075 0.000 0.907 218 Q HN 0.551 nan 8.270 nan 0.000 0.433 219 R N -0.185 120.177 120.500 -0.231 0.000 2.073 219 R HA -0.051 4.289 4.340 -0.000 0.000 0.234 219 R C 2.214 178.201 176.300 -0.522 0.000 1.134 219 R CA 1.222 57.127 56.100 -0.325 0.000 0.952 219 R CB -0.496 29.592 30.300 -0.353 0.000 0.850 219 R HN 0.289 nan 8.270 nan 0.000 0.433 220 A N 1.367 123.765 122.820 -0.703 0.000 1.883 220 A HA -0.223 4.097 4.320 -0.000 0.000 0.217 220 A C 1.940 179.377 177.584 -0.244 0.000 1.186 220 A CA 1.491 53.180 52.037 -0.580 0.000 0.624 220 A CB -0.477 18.285 19.000 -0.395 0.000 0.822 220 A HN 0.332 nan 8.150 nan 0.000 0.444 221 E N -0.397 119.689 120.200 -0.191 0.000 2.086 221 E HA -0.230 4.120 4.350 -0.000 0.000 0.200 221 E C 1.911 178.459 176.600 -0.087 0.000 1.012 221 E CA 1.649 57.977 56.400 -0.119 0.000 0.812 221 E CB -0.386 29.255 29.700 -0.099 0.000 0.743 221 E HN 0.738 nan 8.360 nan 0.000 0.453 222 I N 0.353 120.869 120.570 -0.090 0.000 2.361 222 I HA -0.215 3.955 4.170 -0.000 0.000 0.251 222 I C 1.965 178.067 176.117 -0.025 0.000 1.133 222 I CA 0.887 62.156 61.300 -0.051 0.000 1.413 222 I CB -0.095 37.877 38.000 -0.047 0.000 1.073 222 I HN -0.090 nan 8.210 nan 0.000 0.424 223 R N 0.859 121.346 120.500 -0.023 0.000 2.310 223 R HA 0.140 4.480 4.340 -0.000 0.000 0.202 223 R C 0.164 176.483 176.300 0.032 0.000 0.933 223 R CA 0.038 56.163 56.100 0.043 0.000 1.054 223 R CB -0.197 30.198 30.300 0.158 0.000 0.985 223 R HN 0.170 nan 8.270 nan 0.000 0.489 224 R N -0.639 119.857 120.500 -0.007 0.000 3.532 224 R HA -0.170 4.170 4.340 -0.000 0.000 0.284 224 R C -0.748 175.545 176.300 -0.011 0.000 1.140 224 R CA 0.851 56.944 56.100 -0.012 0.000 0.768 224 R CB -2.161 28.140 30.300 0.002 0.000 1.252 224 R HN 0.216 nan 8.270 nan 0.000 0.454 225 M N -0.751 118.836 119.600 -0.023 0.000 2.593 225 M HA 0.333 4.813 4.480 -0.000 0.000 0.290 225 M C 0.780 177.021 176.300 -0.098 0.000 1.244 225 M CA -0.881 54.401 55.300 -0.029 0.000 0.857 225 M CB 2.313 34.953 32.600 0.066 0.000 1.738 225 M HN 0.151 nan 8.290 nan 0.000 0.461 226 T N -1.533 112.925 114.554 -0.160 0.000 2.770 226 T HA 0.330 4.680 4.350 -0.000 0.000 0.281 226 T C 0.991 175.596 174.700 -0.159 0.000 0.981 226 T CA -0.844 61.117 62.100 -0.232 0.000 0.955 226 T CB 0.683 69.342 68.868 -0.349 0.000 1.060 226 T HN 0.401 nan 8.240 nan 0.000 0.531 227 V N 0.337 120.163 119.914 -0.147 0.000 2.379 227 V HA -0.057 4.063 4.120 -0.000 0.000 0.245 227 V C 2.544 178.643 176.094 0.009 0.000 1.044 227 V CA 1.187 63.492 62.300 0.010 0.000 1.036 227 V CB -0.927 31.004 31.823 0.179 0.000 0.664 227 V HN 0.750 nan 8.190 nan 0.000 0.453 228 I N 0.315 120.826 120.570 -0.098 0.000 2.530 228 I HA -0.214 3.956 4.170 -0.000 0.000 0.257 228 I C 2.318 178.319 176.117 -0.194 0.000 1.179 228 I CA 1.621 62.843 61.300 -0.131 0.000 1.440 228 I CB -0.514 37.357 38.000 -0.215 0.000 1.087 228 I HN 0.421 nan 8.210 nan 0.000 0.440 229 E N -0.530 119.501 120.200 -0.282 0.000 2.079 229 E HA -0.175 4.175 4.350 -0.000 0.000 0.191 229 E C 2.281 178.890 176.600 0.014 0.000 0.961 229 E CA 0.247 56.536 56.400 -0.186 0.000 0.823 229 E CB -0.219 29.318 29.700 -0.273 0.000 0.789 229 E HN 0.423 nan 8.360 nan 0.000 0.459 230 Y N 1.274 121.522 120.300 -0.087 0.000 2.053 230 Y HA -0.211 4.339 4.550 -0.000 0.000 0.277 230 Y C 0.439 176.328 175.900 -0.019 0.000 1.159 230 Y CA 2.057 60.132 58.100 -0.041 0.000 1.125 230 Y CB 0.309 38.744 38.460 -0.042 0.000 0.969 230 Y HN 0.009 nan 8.280 nan 0.000 0.492 231 D N -1.715 118.792 120.400 0.178 0.000 2.328 231 D HA 0.239 4.879 4.640 -0.000 0.000 0.243 231 D C -2.337 174.009 176.300 0.078 0.000 1.324 231 D CA -2.079 51.968 54.000 0.078 0.000 0.966 231 D CB 1.377 42.266 40.800 0.148 0.000 1.324 231 D HN -0.066 nan 8.370 nan 0.000 0.549 232 P HA -0.159 nan 4.420 nan 0.000 0.214 232 P C 0.892 178.217 177.300 0.041 0.000 1.163 232 P CA 1.481 64.607 63.100 0.044 0.000 0.883 232 P CB 0.048 31.774 31.700 0.044 0.000 0.788 233 K N -0.785 119.633 120.400 0.031 0.000 2.633 233 K HA 0.174 4.494 4.320 -0.000 0.000 0.193 233 K C 0.669 177.287 176.600 0.029 0.000 1.033 233 K CA 0.212 56.515 56.287 0.025 0.000 0.980 233 K CB -0.569 31.941 32.500 0.017 0.000 0.800 233 K HN -0.004 nan 8.250 nan 0.000 0.493 234 A N 1.778 124.623 122.820 0.043 0.000 2.332 234 A HA 0.149 4.469 4.320 -0.000 0.000 0.258 234 A C 1.066 178.667 177.584 0.027 0.000 1.087 234 A CA -0.470 51.594 52.037 0.045 0.000 0.802 234 A CB 0.853 19.899 19.000 0.076 0.000 1.042 234 A HN 0.184 nan 8.150 nan 0.000 0.489 235 K N 0.029 120.438 120.400 0.015 0.000 2.057 235 K HA -0.162 4.158 4.320 -0.000 0.000 0.206 235 K C 1.931 178.512 176.600 -0.031 0.000 1.050 235 K CA 2.210 58.495 56.287 -0.003 0.000 0.935 235 K CB -0.253 32.245 32.500 -0.003 0.000 0.715 235 K HN 0.721 nan 8.250 nan 0.000 0.439 236 Q N 0.043 119.817 119.800 -0.043 0.000 2.170 236 Q HA 0.015 4.355 4.340 -0.000 0.000 0.203 236 Q C 1.714 177.620 176.000 -0.156 0.000 0.976 236 Q CA 1.787 57.511 55.803 -0.133 0.000 0.858 236 Q CB -0.494 28.190 28.738 -0.091 0.000 0.907 236 Q HN 0.374 nan 8.270 nan 0.000 0.433 237 A N 0.038 122.861 122.820 0.005 0.000 1.978 237 A HA -0.218 4.102 4.320 -0.000 0.000 0.220 237 A C 1.639 179.243 177.584 0.033 0.000 1.170 237 A CA 1.891 53.980 52.037 0.087 0.000 0.636 237 A CB -0.648 18.398 19.000 0.077 0.000 0.810 237 A HN 0.545 nan 8.150 nan 0.000 0.448 238 D N -0.646 119.746 120.400 -0.014 0.000 2.183 238 D HA -0.083 4.557 4.640 -0.000 0.000 0.203 238 D C 1.930 178.201 176.300 -0.048 0.000 0.969 238 D CA 0.921 54.911 54.000 -0.015 0.000 0.842 238 D CB 0.003 40.800 40.800 -0.005 0.000 0.957 238 D HN 0.361 nan 8.370 nan 0.000 0.484 239 E N 0.071 120.202 120.200 -0.114 0.000 2.085 239 E HA -0.182 4.168 4.350 -0.000 0.000 0.194 239 E C 1.787 178.267 176.600 -0.200 0.000 0.994 239 E CA 0.965 57.295 56.400 -0.118 0.000 0.801 239 E CB -0.324 29.230 29.700 -0.245 0.000 0.743 239 E HN 0.501 nan 8.360 nan 0.000 0.453 240 Y N 0.666 120.925 120.300 -0.069 0.000 2.352 240 Y HA -0.029 4.521 4.550 -0.000 0.000 0.292 240 Y C 2.446 178.243 175.900 -0.172 0.000 1.136 240 Y CA 0.639 58.657 58.100 -0.136 0.000 1.227 240 Y CB -0.284 38.102 38.460 -0.123 0.000 0.991 240 Y HN -0.038 nan 8.280 nan 0.000 0.545 241 R N -0.548 119.953 120.500 0.002 0.000 2.090 241 R HA -0.027 4.313 4.340 -0.000 0.000 0.228 241 R C 2.365 178.605 176.300 -0.099 0.000 1.110 241 R CA 0.922 56.999 56.100 -0.037 0.000 0.973 241 R CB -0.306 29.988 30.300 -0.010 0.000 0.869 241 R HN 0.277 nan 8.270 nan 0.000 0.440 242 A N 0.916 123.645 122.820 -0.152 0.000 2.014 242 A HA -0.058 4.262 4.320 -0.000 0.000 0.218 242 A C 2.005 179.345 177.584 -0.406 0.000 1.163 242 A CA 0.592 52.505 52.037 -0.206 0.000 0.652 242 A CB -0.298 18.629 19.000 -0.122 0.000 0.808 242 A HN 0.265 nan 8.150 nan 0.000 0.449 243 L N -0.716 120.167 121.223 -0.567 0.000 2.044 243 L HA -0.107 4.233 4.340 -0.000 0.000 0.205 243 L C 2.804 179.512 176.870 -0.270 0.000 1.075 243 L CA 1.512 56.041 54.840 -0.519 0.000 0.747 243 L CB -0.582 41.280 42.059 -0.329 0.000 0.903 243 L HN 0.412 nan 8.230 nan 0.000 0.435 244 A N 0.297 122.987 122.820 -0.217 0.000 1.883 244 A HA -0.247 4.073 4.320 -0.000 0.000 0.217 244 A C 2.257 179.755 177.584 -0.143 0.000 1.186 244 A CA 1.699 53.617 52.037 -0.199 0.000 0.624 244 A CB -0.580 18.324 19.000 -0.161 0.000 0.822 244 A HN 0.443 nan 8.150 nan 0.000 0.444 245 R N -0.368 120.071 120.500 -0.101 0.000 2.096 245 R HA -0.105 4.235 4.340 -0.000 0.000 0.235 245 R C 2.190 178.475 176.300 -0.025 0.000 1.127 245 R CA 1.585 57.658 56.100 -0.044 0.000 0.968 245 R CB -0.275 30.008 30.300 -0.029 0.000 0.861 245 R HN 0.523 nan 8.270 nan 0.000 0.440 246 K N 0.148 120.517 120.400 -0.052 0.000 2.097 246 K HA -0.062 4.258 4.320 -0.000 0.000 0.205 246 K C 2.025 178.633 176.600 0.013 0.000 1.050 246 K CA 1.113 57.398 56.287 -0.003 0.000 0.938 246 K CB 0.055 32.557 32.500 0.003 0.000 0.718 246 K HN 0.001 nan 8.250 nan 0.000 0.442 247 V N 0.826 120.703 119.914 -0.063 0.000 2.453 247 V HA -0.171 3.949 4.120 -0.000 0.000 0.247 247 V C 2.195 178.318 176.094 0.048 0.000 1.048 247 V CA 1.174 63.428 62.300 -0.078 0.000 1.049 247 V CB -0.132 31.505 31.823 -0.309 0.000 0.672 247 V HN 0.058 nan 8.190 nan 0.000 0.457 248 V N 0.235 120.169 119.914 0.034 0.000 2.295 248 V HA -0.236 3.884 4.120 -0.000 0.000 0.246 248 V C 1.947 178.148 176.094 0.178 0.000 1.049 248 V CA 2.194 64.601 62.300 0.179 0.000 1.024 248 V CB -0.512 31.393 31.823 0.136 0.000 0.648 248 V HN 0.579 nan 8.190 nan 0.000 0.447 249 D N -0.450 120.017 120.400 0.111 0.000 2.339 249 D HA 0.035 4.675 4.640 -0.000 0.000 0.217 249 D C 0.753 177.116 176.300 0.106 0.000 1.050 249 D CA -0.007 54.053 54.000 0.099 0.000 0.856 249 D CB -0.283 40.559 40.800 0.071 0.000 0.922 249 D HN 0.419 nan 8.370 nan 0.000 0.518 250 N N 1.292 120.071 118.700 0.133 0.000 2.458 250 N HA -0.079 4.661 4.740 -0.000 0.000 0.258 250 N C 0.635 176.224 175.510 0.132 0.000 1.219 250 N CA 0.443 53.582 53.050 0.149 0.000 0.902 250 N CB 0.848 39.470 38.487 0.226 0.000 1.076 250 N HN -0.300 nan 8.380 nan 0.000 0.455 251 K N 1.840 122.301 120.400 0.101 0.000 2.481 251 K HA 0.305 4.625 4.320 -0.000 0.000 0.210 251 K C -0.748 175.889 176.600 0.062 0.000 1.161 251 K CA -0.273 56.059 56.287 0.076 0.000 1.023 251 K CB 0.217 32.752 32.500 0.059 0.000 0.971 251 K HN 0.495 nan 8.250 nan 0.000 0.577 252 L N 2.482 123.747 121.223 0.070 0.000 2.363 252 L HA 0.340 4.680 4.340 -0.000 0.000 0.286 252 L C -1.504 175.384 176.870 0.031 0.000 1.106 252 L CA -0.093 54.777 54.840 0.049 0.000 0.859 252 L CB 0.097 42.189 42.059 0.055 0.000 1.223 252 L HN -0.106 nan 8.230 nan 0.000 0.446 253 L N 6.853 128.084 121.223 0.013 0.000 2.372 253 L HA 0.678 5.018 4.340 -0.000 0.000 0.274 253 L C -0.205 176.656 176.870 -0.014 0.000 0.988 253 L CA -0.517 54.315 54.840 -0.013 0.000 0.833 253 L CB 1.542 43.598 42.059 -0.005 0.000 1.236 253 L HN 0.433 nan 8.230 nan 0.000 0.410 254 V N 0.599 120.498 119.914 -0.026 0.000 3.167 254 V HA 0.667 4.787 4.120 -0.000 0.000 0.310 254 V C -0.372 175.706 176.094 -0.026 0.000 1.207 254 V CA -0.921 61.367 62.300 -0.019 0.000 1.059 254 V CB 2.626 34.441 31.823 -0.012 0.000 1.079 254 V HN 0.435 nan 8.190 nan 0.000 0.446 255 I N 3.917 124.475 120.570 -0.020 0.000 2.297 255 I HA 0.405 4.575 4.170 -0.000 0.000 0.291 255 I C -1.925 174.178 176.117 -0.024 0.000 1.033 255 I CA -1.719 59.568 61.300 -0.022 0.000 1.253 255 I CB 1.655 39.644 38.000 -0.018 0.000 1.396 255 I HN 0.634 nan 8.210 nan 0.000 0.476 256 P HA 0.042 nan 4.420 nan 0.000 0.271 256 P C -1.034 176.249 177.300 -0.028 0.000 1.244 256 P CA -0.239 62.843 63.100 -0.030 0.000 0.793 256 P CB 0.623 32.299 31.700 -0.040 0.000 0.984 257 N N 0.413 119.098 118.700 -0.025 0.000 2.716 257 N HA 0.237 4.977 4.740 -0.000 0.000 0.253 257 N C -2.418 173.076 175.510 -0.027 0.000 1.170 257 N CA -1.328 51.708 53.050 -0.024 0.000 0.807 257 N CB 0.696 39.174 38.487 -0.015 0.000 1.183 257 N HN 0.349 nan 8.380 nan 0.000 0.524 258 P HA 0.008 nan 4.420 nan 0.000 0.267 258 P C -0.110 177.168 177.300 -0.037 0.000 1.200 258 P CA 0.029 63.100 63.100 -0.047 0.000 0.772 258 P CB 1.006 32.667 31.700 -0.065 0.000 0.855 259 I N -0.968 119.581 120.570 -0.036 0.000 3.062 259 I HA 0.539 4.709 4.170 -0.000 0.000 0.318 259 I C 0.547 176.652 176.117 -0.020 0.000 1.026 259 I CA -0.929 60.359 61.300 -0.019 0.000 1.096 259 I CB 1.420 39.415 38.000 -0.007 0.000 1.348 259 I HN 0.299 nan 8.210 nan 0.000 0.543 260 T N -0.047 114.506 114.554 -0.001 0.000 2.874 260 T HA 0.223 4.573 4.350 -0.000 0.000 0.281 260 T C 0.687 175.407 174.700 0.033 0.000 0.994 260 T CA -0.586 61.521 62.100 0.011 0.000 1.015 260 T CB 1.354 70.231 68.868 0.015 0.000 1.028 260 T HN 0.792 nan 8.240 nan 0.000 0.523 261 M N 0.884 120.519 119.600 0.059 0.000 2.159 261 M HA -0.019 4.461 4.480 -0.000 0.000 0.263 261 M C 1.244 177.584 176.300 0.067 0.000 1.063 261 M CA 1.759 57.118 55.300 0.099 0.000 1.110 261 M CB -1.293 31.380 32.600 0.122 0.000 1.374 261 M HN 0.788 nan 8.290 nan 0.000 0.411 262 D N -0.176 120.252 120.400 0.047 0.000 2.123 262 D HA -0.181 4.459 4.640 -0.000 0.000 0.196 262 D C 1.810 178.132 176.300 0.037 0.000 0.992 262 D CA 1.755 55.777 54.000 0.038 0.000 0.833 262 D CB -0.205 40.612 40.800 0.029 0.000 0.954 262 D HN 0.553 nan 8.370 nan 0.000 0.455 263 E N -0.425 119.796 120.200 0.034 0.000 2.150 263 E HA -0.109 4.241 4.350 -0.000 0.000 0.193 263 E C 1.780 178.403 176.600 0.038 0.000 0.985 263 E CA 0.230 56.649 56.400 0.033 0.000 0.814 263 E CB 0.033 29.747 29.700 0.023 0.000 0.752 263 E HN 0.136 nan 8.360 nan 0.000 0.466 264 L N 1.456 122.705 121.223 0.044 0.000 2.044 264 L HA -0.129 4.211 4.340 -0.000 0.000 0.205 264 L C 1.725 178.623 176.870 0.048 0.000 1.075 264 L CA 1.809 56.677 54.840 0.046 0.000 0.747 264 L CB -0.295 41.808 42.059 0.073 0.000 0.903 264 L HN 0.022 nan 8.230 nan 0.000 0.435 265 E N -0.414 119.817 120.200 0.052 0.000 2.085 265 E HA -0.266 4.084 4.350 -0.000 0.000 0.194 265 E C 2.028 178.659 176.600 0.052 0.000 0.994 265 E CA 1.607 58.035 56.400 0.046 0.000 0.801 265 E CB -0.172 29.552 29.700 0.039 0.000 0.743 265 E HN 0.607 nan 8.360 nan 0.000 0.453 266 E N 0.481 120.712 120.200 0.051 0.000 2.110 266 E HA -0.188 4.162 4.350 -0.000 0.000 0.193 266 E C 2.030 178.682 176.600 0.086 0.000 0.988 266 E CA 0.506 56.941 56.400 0.059 0.000 0.804 266 E CB -0.006 29.723 29.700 0.048 0.000 0.745 266 E HN 0.080 nan 8.360 nan 0.000 0.458 267 L N 0.613 121.887 121.223 0.084 0.000 2.056 267 L HA -0.148 4.192 4.340 -0.000 0.000 0.207 267 L C 1.950 178.916 176.870 0.160 0.000 1.078 267 L CA 1.508 56.418 54.840 0.116 0.000 0.749 267 L CB -0.191 41.895 42.059 0.044 0.000 0.901 267 L HN 0.130 nan 8.230 nan 0.000 0.433 268 L N -1.496 119.780 121.223 0.088 0.000 2.201 268 L HA -0.190 4.150 4.340 -0.000 0.000 0.212 268 L C 2.414 179.384 176.870 0.167 0.000 1.105 268 L CA 1.063 55.958 54.840 0.091 0.000 0.775 268 L CB -0.405 41.680 42.059 0.043 0.000 0.913 268 L HN 0.318 nan 8.230 nan 0.000 0.440 269 M N -0.918 118.765 119.600 0.138 0.000 2.476 269 M HA -0.145 4.334 4.480 -0.000 0.000 0.262 269 M C 1.452 177.826 176.300 0.124 0.000 1.079 269 M CA 1.309 56.675 55.300 0.109 0.000 1.104 269 M CB -0.121 32.521 32.600 0.070 0.000 1.409 269 M HN 0.208 nan 8.290 nan 0.000 0.467 270 E N -0.699 119.630 120.200 0.215 0.000 2.489 270 E HA 0.079 4.429 4.350 -0.000 0.000 0.193 270 E C -0.419 176.120 176.600 -0.102 0.000 1.057 270 E CA 0.126 56.573 56.400 0.079 0.000 0.866 270 E CB 0.468 30.218 29.700 0.084 0.000 0.916 270 E HN 0.229 nan 8.360 nan 0.000 0.500 271 F N 0.000 119.955 119.950 0.009 0.000 2.286 271 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 271 F CA 0.000 58.005 58.000 0.008 0.000 1.383 271 F CB 0.000 39.007 39.000 0.012 0.000 1.145 271 F HN 0.000 nan 8.300 nan 0.000 0.574