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 3pra_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVEKGKMVKI SYDGYVDGKL FDTTNEELAK KEGIYNPAMI YGPVAIFAGE DATA SEQUENCE GQVLPGLDEA ILEMDVGEER EVVLPPEKAF GKRDPSKIKL IPLSEFTKRG DATA SEQUENCE IKPIKGLTIT IDGIPGKIVS INSGRVLVDF NHELAGKEVK YRIKIEEVVD 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 0.000 176.302 176.300 0.004 0.000 1.140 1 M CA 0.000 55.302 55.300 0.003 0.000 0.988 1 M CB 0.000 32.601 32.600 0.002 0.000 1.302 2 V N 2.323 122.239 119.914 0.004 0.000 2.508 2 V HA 0.320 4.442 4.120 0.004 0.000 0.281 2 V C -0.250 175.849 176.094 0.008 0.000 1.041 2 V CA -0.228 62.075 62.300 0.005 0.000 1.016 2 V CB 0.394 32.219 31.823 0.002 0.000 0.984 2 V HN 0.638 nan 8.190 nan 0.000 0.478 3 E N 4.670 124.878 120.200 0.013 0.000 2.232 3 E HA 0.507 4.860 4.350 0.004 0.000 0.264 3 E C -0.887 175.729 176.600 0.027 0.000 0.973 3 E CA -1.190 55.219 56.400 0.016 0.000 0.849 3 E CB 1.574 31.282 29.700 0.015 0.000 1.198 3 E HN 0.478 nan 8.360 nan 0.000 0.407 4 K N 0.298 120.713 120.400 0.025 0.000 2.472 4 K HA 0.176 4.498 4.320 0.004 0.000 0.280 4 K C 0.649 177.283 176.600 0.058 0.000 1.028 4 K CA 1.116 57.424 56.287 0.035 0.000 1.045 4 K CB 0.203 32.713 32.500 0.017 0.000 0.902 4 K HN 0.901 nan 8.250 nan 0.000 0.478 5 G N 2.257 111.121 108.800 0.107 0.000 2.176 5 G HA2 -0.213 3.750 3.960 0.004 0.000 0.232 5 G HA3 -0.213 3.750 3.960 0.004 0.000 0.232 5 G C -0.208 174.857 174.900 0.276 0.000 0.986 5 G CA -0.441 44.764 45.100 0.176 0.000 0.643 5 G HN 0.463 nan 8.290 nan 0.000 0.522 6 K N 0.810 121.303 120.400 0.156 0.000 2.349 6 K HA 0.308 4.630 4.320 0.004 0.000 0.288 6 K C 0.559 177.166 176.600 0.011 0.000 1.058 6 K CA -0.468 55.874 56.287 0.091 0.000 0.953 6 K CB 1.068 33.591 32.500 0.039 0.000 0.997 6 K HN 0.400 nan 8.250 nan 0.000 0.477 7 M N 5.226 124.771 119.600 -0.091 0.000 2.429 7 M HA -0.002 4.481 4.480 0.004 0.000 0.334 7 M C -0.358 175.820 176.300 -0.203 0.000 1.560 7 M CA -0.329 54.751 55.300 -0.368 0.000 1.291 7 M CB -0.055 32.264 32.600 -0.468 0.000 1.754 7 M HN 0.281 nan 8.290 nan 0.000 0.456 8 V N 2.906 122.716 119.914 -0.172 0.000 2.732 8 V HA 0.618 4.741 4.120 0.004 0.000 0.310 8 V C -0.577 175.460 176.094 -0.095 0.000 1.053 8 V CA -1.039 61.203 62.300 -0.097 0.000 0.957 8 V CB 1.679 33.471 31.823 -0.051 0.000 1.018 8 V HN 0.698 nan 8.190 nan 0.000 0.452 9 K N 4.201 124.566 120.400 -0.058 0.000 2.185 9 K HA 0.727 5.050 4.320 0.004 0.000 0.269 9 K C -0.675 175.924 176.600 -0.002 0.000 0.987 9 K CA -0.417 55.849 56.287 -0.035 0.000 0.865 9 K CB 2.081 34.561 32.500 -0.033 0.000 1.090 9 K HN 0.909 nan 8.250 nan 0.000 0.450 10 I N -1.830 118.758 120.570 0.029 0.000 2.608 10 I HA 0.445 4.617 4.170 0.004 0.000 0.295 10 I C -0.673 175.494 176.117 0.084 0.000 1.049 10 I CA -0.591 60.755 61.300 0.077 0.000 1.063 10 I CB 2.326 40.399 38.000 0.121 0.000 1.248 10 I HN 0.326 nan 8.210 nan 0.000 0.424 11 S N 4.350 120.098 115.700 0.080 0.000 2.475 11 S HA 0.760 5.233 4.470 0.004 0.000 0.298 11 S C -1.226 173.461 174.600 0.146 0.000 1.119 11 S CA -0.390 57.825 58.200 0.025 0.000 1.085 11 S CB 0.708 63.919 63.200 0.018 0.000 1.028 11 S HN 0.645 nan 8.310 nan 0.000 0.489 12 Y N 1.548 121.893 120.300 0.075 0.000 2.479 12 Y HA 0.594 5.146 4.550 0.002 0.000 0.338 12 Y C -0.272 175.689 175.900 0.103 0.000 1.055 12 Y CA -1.110 57.073 58.100 0.139 0.000 1.023 12 Y CB 0.515 39.101 38.460 0.209 0.000 1.287 12 Y HN 0.377 nan 8.280 nan 0.000 0.447 13 D N 1.852 122.420 120.400 0.281 0.000 2.502 13 D HA 0.507 5.150 4.640 0.004 0.000 0.271 13 D C 0.148 176.345 176.300 -0.171 0.000 1.228 13 D CA 1.047 55.068 54.000 0.036 0.000 1.032 13 D CB -0.173 40.668 40.800 0.068 0.000 0.925 13 D HN 1.191 nan 8.370 nan 0.000 0.248 14 G N 0.067 108.643 108.800 -0.375 0.000 3.353 14 G HA2 0.028 3.991 3.960 0.004 0.000 0.682 14 G HA3 0.028 3.991 3.960 0.004 0.000 0.682 14 G C -1.621 173.047 174.900 -0.387 0.000 1.192 14 G CA -0.817 43.763 45.100 -0.866 0.000 1.111 14 G HN 0.156 nan 8.290 nan 0.000 0.493 15 Y N 0.295 120.589 120.300 -0.010 0.000 2.429 15 Y HA 0.721 5.274 4.550 0.004 0.000 0.342 15 Y C 0.467 176.486 175.900 0.198 0.000 1.004 15 Y CA -1.260 56.939 58.100 0.165 0.000 1.075 15 Y CB 2.535 41.036 38.460 0.068 0.000 1.214 15 Y HN 0.492 nan 8.280 nan 0.000 0.455 16 V N 2.553 122.637 119.914 0.283 0.000 2.531 16 V HA 0.298 4.420 4.120 0.004 0.000 0.301 16 V C -0.902 175.229 176.094 0.062 0.000 1.034 16 V CA -1.311 61.015 62.300 0.044 0.000 0.865 16 V CB 1.620 33.282 31.823 -0.268 0.000 0.995 16 V HN 0.879 nan 8.190 nan 0.000 0.424 17 D N 4.127 124.556 120.400 0.048 0.000 2.699 17 D HA -0.178 4.465 4.640 0.004 0.000 0.239 17 D C 1.257 177.597 176.300 0.066 0.000 1.136 17 D CA 1.844 55.868 54.000 0.040 0.000 0.668 17 D CB -1.097 39.710 40.800 0.013 0.000 1.060 17 D HN 1.414 nan 8.370 nan 0.000 0.429 18 G N -0.968 107.888 108.800 0.093 0.000 3.444 18 G HA2 -0.416 3.546 3.960 0.004 0.000 0.222 18 G HA3 -0.416 3.546 3.960 0.004 0.000 0.222 18 G C 0.521 175.541 174.900 0.200 0.000 1.358 18 G CA 0.804 45.967 45.100 0.106 0.000 0.880 18 G HN 0.483 nan 8.290 nan 0.000 0.555 19 K N 0.679 121.179 120.400 0.168 0.000 2.258 19 K HA 0.652 4.975 4.320 0.004 0.000 0.264 19 K C 0.335 177.057 176.600 0.204 0.000 1.007 19 K CA -0.324 56.066 56.287 0.171 0.000 0.941 19 K CB 1.086 33.648 32.500 0.104 0.000 0.966 19 K HN 0.418 nan 8.250 nan 0.000 0.480 20 L N 3.849 125.116 121.223 0.073 0.000 2.290 20 L HA 0.251 4.594 4.340 0.004 0.000 0.284 20 L C 0.085 176.951 176.870 -0.007 0.000 1.078 20 L CA -0.150 54.585 54.840 -0.176 0.000 0.815 20 L CB 0.275 42.062 42.059 -0.454 0.000 1.162 20 L HN 0.816 nan 8.230 nan 0.000 0.435 21 F N 1.406 121.267 119.950 -0.149 0.000 2.706 21 F HA 0.499 5.029 4.527 0.004 0.000 0.308 21 F C -0.296 175.487 175.800 -0.028 0.000 1.095 21 F CA -0.517 57.447 58.000 -0.060 0.000 1.244 21 F CB 0.449 39.433 39.000 -0.027 0.000 1.063 21 F HN 0.363 nan 8.300 nan 0.000 0.582 22 D N 0.138 120.110 120.400 -0.714 0.000 2.787 22 D HA 0.388 5.031 4.640 0.004 0.000 0.215 22 D C -1.424 174.669 176.300 -0.345 0.000 1.246 22 D CA 0.138 53.801 54.000 -0.561 0.000 0.798 22 D CB 2.335 42.649 40.800 -0.810 0.000 1.649 22 D HN 0.091 nan 8.370 nan 0.000 0.507 23 T N -0.076 114.367 114.554 -0.186 0.000 2.786 23 T HA 0.459 4.811 4.350 0.004 0.000 0.316 23 T C 0.425 175.024 174.700 -0.169 0.000 1.503 23 T CA 0.142 62.154 62.100 -0.147 0.000 1.019 23 T CB 1.158 69.979 68.868 -0.079 0.000 1.415 23 T HN 0.359 nan 8.240 nan 0.000 0.496 24 T N -0.407 114.027 114.554 -0.201 0.000 3.040 24 T HA 0.294 4.647 4.350 0.004 0.000 0.250 24 T C 0.425 175.217 174.700 0.155 0.000 1.058 24 T CA -0.183 61.854 62.100 -0.104 0.000 0.988 24 T CB -0.123 68.575 68.868 -0.284 0.000 0.993 24 T HN 0.454 nan 8.240 nan 0.000 0.519 25 N N 2.679 121.427 118.700 0.080 0.000 2.415 25 N HA 0.151 4.894 4.740 0.004 0.000 0.246 25 N C 0.688 176.144 175.510 -0.090 0.000 1.078 25 N CA -0.004 53.051 53.050 0.008 0.000 0.942 25 N CB 1.692 40.166 38.487 -0.021 0.000 1.140 25 N HN 0.494 nan 8.380 nan 0.000 0.501 26 E N 1.737 121.734 120.200 -0.338 0.000 2.150 26 E HA -0.197 4.155 4.350 0.004 0.000 0.193 26 E C 0.997 177.325 176.600 -0.453 0.000 0.985 26 E CA 0.954 56.882 56.400 -0.787 0.000 0.814 26 E CB 0.369 29.491 29.700 -0.963 0.000 0.752 26 E HN 0.448 nan 8.360 nan 0.000 0.466 27 E N 0.226 120.258 120.200 -0.280 0.000 2.110 27 E HA -0.166 4.187 4.350 0.004 0.000 0.193 27 E C 1.790 178.306 176.600 -0.140 0.000 0.988 27 E CA 0.624 56.905 56.400 -0.198 0.000 0.804 27 E CB -0.064 29.556 29.700 -0.134 0.000 0.745 27 E HN 0.181 nan 8.360 nan 0.000 0.458 28 L N -0.457 120.702 121.223 -0.106 0.000 2.313 28 L HA 0.185 4.528 4.340 0.004 0.000 0.214 28 L C 1.934 178.774 176.870 -0.050 0.000 1.119 28 L CA 1.404 56.209 54.840 -0.059 0.000 0.809 28 L CB -0.440 41.598 42.059 -0.035 0.000 0.933 28 L HN 0.171 nan 8.230 nan 0.000 0.449 29 A N -0.801 121.981 122.820 -0.064 0.000 1.930 29 A HA -0.192 4.131 4.320 0.004 0.000 0.217 29 A C 2.310 179.915 177.584 0.036 0.000 1.175 29 A CA 1.661 53.714 52.037 0.027 0.000 0.627 29 A CB -0.324 18.742 19.000 0.111 0.000 0.815 29 A HN 0.343 nan 8.150 nan 0.000 0.443 30 K N -0.145 120.203 120.400 -0.086 0.000 2.025 30 K HA -0.055 4.268 4.320 0.004 0.000 0.207 30 K C 2.133 178.714 176.600 -0.031 0.000 1.049 30 K CA 1.586 57.827 56.287 -0.077 0.000 0.933 30 K CB -0.144 32.232 32.500 -0.208 0.000 0.714 30 K HN 0.451 nan 8.250 nan 0.000 0.438 31 K N 0.634 121.007 120.400 -0.044 0.000 2.097 31 K HA -0.154 4.169 4.320 0.004 0.000 0.206 31 K C 1.289 177.891 176.600 0.004 0.000 1.049 31 K CA 1.366 57.641 56.287 -0.021 0.000 0.933 31 K CB 0.184 32.671 32.500 -0.023 0.000 0.717 31 K HN 0.072 nan 8.250 nan 0.000 0.442 32 E N -0.699 119.506 120.200 0.009 0.000 2.442 32 E HA 0.003 4.355 4.350 0.004 0.000 0.195 32 E C 0.631 177.250 176.600 0.033 0.000 1.030 32 E CA 0.756 57.170 56.400 0.023 0.000 0.869 32 E CB 0.518 30.223 29.700 0.009 0.000 0.857 32 E HN 0.547 nan 8.360 nan 0.000 0.505 33 G N 2.465 111.290 108.800 0.041 0.000 2.256 33 G HA2 -0.254 3.709 3.960 0.004 0.000 0.272 33 G HA3 -0.254 3.709 3.960 0.004 0.000 0.272 33 G C 0.698 175.637 174.900 0.065 0.000 1.076 33 G CA 0.683 45.816 45.100 0.055 0.000 0.882 33 G HN 0.445 nan 8.290 nan 0.000 0.497 34 I N -4.202 116.420 120.570 0.086 0.000 4.526 34 I HA 0.436 4.609 4.170 0.004 0.000 0.330 34 I C 0.986 177.177 176.117 0.123 0.000 1.323 34 I CA -0.840 60.509 61.300 0.082 0.000 1.218 34 I CB 0.275 38.309 38.000 0.057 0.000 1.233 34 I HN 0.185 nan 8.210 nan 0.000 0.430 35 Y N 4.701 125.028 120.300 0.045 0.000 2.847 35 Y HA -0.033 4.520 4.550 0.004 0.000 0.370 35 Y C 0.198 176.157 175.900 0.099 0.000 1.335 35 Y CA 0.258 58.409 58.100 0.086 0.000 1.693 35 Y CB -0.320 38.138 38.460 -0.003 0.000 1.209 35 Y HN 0.295 nan 8.280 nan 0.000 0.517 36 N N 8.511 127.072 118.700 -0.232 0.000 2.414 36 N HA 0.161 4.903 4.740 0.004 0.000 0.256 36 N C -2.024 173.156 175.510 -0.550 0.000 1.029 36 N CA -1.712 51.133 53.050 -0.341 0.000 0.948 36 N CB 1.664 40.069 38.487 -0.137 0.000 1.102 36 N HN 0.412 nan 8.380 nan 0.000 0.496 37 P HA -0.052 nan 4.420 nan 0.000 0.221 37 P C 0.014 177.249 177.300 -0.109 0.000 1.145 37 P CA 0.844 63.693 63.100 -0.418 0.000 0.795 37 P CB 0.276 31.840 31.700 -0.228 0.000 0.775 38 A N -1.248 121.507 122.820 -0.108 0.000 3.012 38 A HA 0.407 4.730 4.320 0.004 0.000 0.295 38 A C 0.319 177.865 177.584 -0.062 0.000 1.338 38 A CA -0.234 51.772 52.037 -0.051 0.000 0.981 38 A CB -1.100 17.872 19.000 -0.047 0.000 1.091 38 A HN 0.136 nan 8.150 nan 0.000 0.602 39 M N 0.483 120.043 119.600 -0.068 0.000 2.393 39 M HA 0.550 5.032 4.480 0.004 0.000 0.316 39 M C -1.381 174.798 176.300 -0.202 0.000 1.087 39 M CA -0.838 54.342 55.300 -0.201 0.000 0.937 39 M CB 1.303 33.661 32.600 -0.402 0.000 1.668 39 M HN 0.254 nan 8.290 nan 0.000 0.438 40 I N 5.667 126.115 120.570 -0.204 0.000 2.372 40 I HA 0.117 4.290 4.170 0.004 0.000 0.298 40 I C -0.946 175.054 176.117 -0.195 0.000 1.137 40 I CA -0.126 61.104 61.300 -0.117 0.000 1.314 40 I CB -0.635 37.323 38.000 -0.070 0.000 1.444 40 I HN 0.552 nan 8.210 nan 0.000 0.541 41 Y N 4.239 124.534 120.300 -0.009 0.000 2.334 41 Y HA 0.662 5.215 4.550 0.005 0.000 0.325 41 Y C 1.206 177.077 175.900 -0.048 0.000 1.308 41 Y CA 0.259 58.340 58.100 -0.032 0.000 1.389 41 Y CB 0.964 39.422 38.460 -0.003 0.000 1.328 41 Y HN 0.739 nan 8.280 nan 0.000 0.532 42 G N 0.675 109.562 108.800 0.145 0.000 2.795 42 G HA2 -0.153 3.809 3.960 0.004 0.000 0.664 42 G HA3 -0.153 3.809 3.960 0.004 0.000 0.664 42 G C -3.041 171.842 174.900 -0.027 0.000 1.381 42 G CA -1.543 43.580 45.100 0.039 0.000 0.853 42 G HN 0.462 nan 8.290 nan 0.000 0.545 43 P HA 0.383 nan 4.420 nan 0.000 0.266 43 P C 0.407 177.687 177.300 -0.034 0.000 1.195 43 P CA 0.291 63.368 63.100 -0.038 0.000 0.768 43 P CB 0.939 32.629 31.700 -0.016 0.000 0.838 44 V N -0.243 119.656 119.914 -0.024 0.000 2.815 44 V HA 0.885 5.007 4.120 0.004 0.000 0.314 44 V C -0.316 175.776 176.094 -0.004 0.000 1.064 44 V CA -1.493 60.803 62.300 -0.007 0.000 0.952 44 V CB 1.689 33.521 31.823 0.015 0.000 1.020 44 V HN 0.567 nan 8.190 nan 0.000 0.439 45 A N 4.423 127.222 122.820 -0.035 0.000 2.309 45 A HA 0.915 5.237 4.320 0.004 0.000 0.298 45 A C -0.268 177.248 177.584 -0.113 0.000 1.165 45 A CA -0.418 51.562 52.037 -0.096 0.000 0.821 45 A CB 0.217 19.134 19.000 -0.138 0.000 1.102 45 A HN 1.746 nan 8.150 nan 0.000 0.500 46 I N -2.336 118.134 120.570 -0.167 0.000 2.994 46 I HA 0.704 4.877 4.170 0.004 0.000 0.306 46 I C -1.395 174.565 176.117 -0.263 0.000 1.195 46 I CA -1.003 60.214 61.300 -0.137 0.000 1.001 46 I CB 1.958 39.944 38.000 -0.023 0.000 1.244 46 I HN 0.385 nan 8.210 nan 0.000 0.437 47 F N 3.070 123.016 119.950 -0.007 0.000 2.350 47 F HA 0.680 5.207 4.527 0.000 0.000 0.365 47 F C 1.070 176.859 175.800 -0.019 0.000 1.122 47 F CA -0.469 57.526 58.000 -0.010 0.000 1.139 47 F CB 1.281 40.276 39.000 -0.010 0.000 1.220 47 F HN 0.682 nan 8.300 nan 0.000 0.499 48 A N 2.740 125.622 122.820 0.102 0.000 2.565 48 A HA 0.388 4.710 4.320 0.004 0.000 0.237 48 A C 1.288 178.904 177.584 0.054 0.000 1.053 48 A CA 0.506 52.572 52.037 0.048 0.000 0.755 48 A CB -0.600 18.414 19.000 0.022 0.000 0.980 48 A HN 1.583 nan 8.150 nan 0.000 0.506 49 G N 1.496 110.307 108.800 0.018 0.000 2.198 49 G HA2 -0.198 3.764 3.960 0.004 0.000 0.257 49 G HA3 -0.198 3.764 3.960 0.004 0.000 0.257 49 G C 0.003 174.907 174.900 0.007 0.000 1.042 49 G CA 0.598 45.700 45.100 0.004 0.000 0.791 49 G HN 0.913 nan 8.290 nan 0.000 0.502 50 E N -0.926 119.284 120.200 0.016 0.000 3.191 50 E HA 0.406 4.758 4.350 0.004 0.000 0.192 50 E C 1.485 178.086 176.600 0.001 0.000 0.972 50 E CA -0.035 56.372 56.400 0.012 0.000 1.266 50 E CB 0.324 30.047 29.700 0.038 0.000 1.076 50 E HN 1.302 nan 8.360 nan 0.000 0.462 51 G N 1.827 110.615 108.800 -0.021 0.000 2.180 51 G HA2 -0.398 3.564 3.960 0.004 0.000 0.263 51 G HA3 -0.398 3.564 3.960 0.004 0.000 0.263 51 G C 0.931 175.811 174.900 -0.033 0.000 0.989 51 G CA 0.748 45.825 45.100 -0.037 0.000 0.692 51 G HN 0.375 nan 8.290 nan 0.000 0.526 52 Q N -0.807 118.985 119.800 -0.013 0.000 2.436 52 Q HA 0.236 4.579 4.340 0.004 0.000 0.209 52 Q C 1.386 177.355 176.000 -0.051 0.000 0.965 52 Q CA 1.335 57.138 55.803 -0.000 0.000 0.910 52 Q CB 0.225 28.994 28.738 0.052 0.000 0.980 52 Q HN 1.009 nan 8.270 nan 0.000 0.491 53 V N -3.616 116.234 119.914 -0.108 0.000 3.158 53 V HA 0.405 4.528 4.120 0.004 0.000 0.311 53 V C -0.020 175.930 176.094 -0.239 0.000 1.181 53 V CA -1.359 60.817 62.300 -0.206 0.000 1.054 53 V CB 1.164 32.820 31.823 -0.279 0.000 1.085 53 V HN -0.024 nan 8.190 nan 0.000 0.446 54 L N 1.367 122.381 121.223 -0.348 0.000 2.529 54 L HA 0.122 4.464 4.340 0.004 0.000 0.287 54 L C -1.305 175.407 176.870 -0.263 0.000 1.241 54 L CA -0.754 53.867 54.840 -0.365 0.000 0.857 54 L CB 0.130 41.897 42.059 -0.486 0.000 1.113 54 L HN 0.517 nan 8.230 nan 0.000 0.504 55 P HA -0.172 nan 4.420 nan 0.000 0.216 55 P C 1.381 178.602 177.300 -0.132 0.000 1.154 55 P CA 1.616 64.633 63.100 -0.139 0.000 0.865 55 P CB 0.128 31.762 31.700 -0.109 0.000 0.789 56 G N -1.031 107.682 108.800 -0.145 0.000 2.443 56 G HA2 -0.188 3.775 3.960 0.004 0.000 0.219 56 G HA3 -0.188 3.775 3.960 0.004 0.000 0.219 56 G C 1.375 176.187 174.900 -0.147 0.000 1.131 56 G CA 0.324 45.354 45.100 -0.116 0.000 0.775 56 G HN 0.143 nan 8.290 nan 0.000 0.547 57 L N 0.883 121.961 121.223 -0.242 0.000 2.056 57 L HA 0.031 4.373 4.340 0.004 0.000 0.207 57 L C 2.357 179.117 176.870 -0.182 0.000 1.078 57 L CA 1.397 56.067 54.840 -0.283 0.000 0.749 57 L CB -0.558 41.213 42.059 -0.481 0.000 0.901 57 L HN 0.071 nan 8.230 nan 0.000 0.433 58 D N -0.381 119.923 120.400 -0.159 0.000 2.104 58 D HA -0.193 4.450 4.640 0.004 0.000 0.194 58 D C 2.129 178.387 176.300 -0.071 0.000 0.994 58 D CA 1.182 55.121 54.000 -0.101 0.000 0.830 58 D CB 0.159 40.907 40.800 -0.087 0.000 0.959 58 D HN 0.429 nan 8.370 nan 0.000 0.452 59 E N 0.334 120.491 120.200 -0.071 0.000 2.051 59 E HA -0.130 4.223 4.350 0.004 0.000 0.192 59 E C 2.131 178.708 176.600 -0.039 0.000 0.991 59 E CA 1.020 57.391 56.400 -0.047 0.000 0.799 59 E CB -0.083 29.591 29.700 -0.044 0.000 0.748 59 E HN 0.194 nan 8.360 nan 0.000 0.449 60 A N 1.302 124.094 122.820 -0.046 0.000 1.883 60 A HA -0.196 4.127 4.320 0.004 0.000 0.217 60 A C 2.211 179.780 177.584 -0.025 0.000 1.186 60 A CA 1.253 53.272 52.037 -0.030 0.000 0.624 60 A CB -0.714 18.268 19.000 -0.030 0.000 0.822 60 A HN 0.155 nan 8.150 nan 0.000 0.444 61 I N -0.310 120.237 120.570 -0.038 0.000 2.264 61 I HA -0.270 3.903 4.170 0.004 0.000 0.248 61 I C 2.193 178.301 176.117 -0.016 0.000 1.111 61 I CA 1.097 62.381 61.300 -0.026 0.000 1.382 61 I CB -0.257 37.720 38.000 -0.038 0.000 1.060 61 I HN 0.292 nan 8.210 nan 0.000 0.418 62 L N 0.511 121.724 121.223 -0.018 0.000 2.291 62 L HA -0.133 4.210 4.340 0.004 0.000 0.214 62 L C 1.779 178.645 176.870 -0.006 0.000 1.120 62 L CA 0.902 55.736 54.840 -0.010 0.000 0.799 62 L CB -0.389 41.663 42.059 -0.012 0.000 0.925 62 L HN 0.405 nan 8.230 nan 0.000 0.446 63 E N -0.710 119.486 120.200 -0.007 0.000 2.499 63 E HA 0.236 4.589 4.350 0.004 0.000 0.207 63 E C 0.158 176.758 176.600 0.000 0.000 1.034 63 E CA -0.151 56.247 56.400 -0.003 0.000 1.098 63 E CB 0.414 30.112 29.700 -0.004 0.000 1.148 63 E HN 0.347 nan 8.360 nan 0.000 0.447 64 M N 0.588 120.189 119.600 0.001 0.000 2.755 64 M HA 0.389 4.872 4.480 0.004 0.000 0.298 64 M C -1.020 175.283 176.300 0.005 0.000 1.251 64 M CA -0.886 54.417 55.300 0.005 0.000 0.817 64 M CB 2.141 34.745 32.600 0.007 0.000 1.760 64 M HN -0.023 nan 8.290 nan 0.000 0.473 65 D N 0.421 120.825 120.400 0.007 0.000 2.374 65 D HA 0.413 5.056 4.640 0.004 0.000 0.239 65 D C -1.006 175.298 176.300 0.007 0.000 0.991 65 D CA -0.414 53.590 54.000 0.006 0.000 0.960 65 D CB 2.097 42.901 40.800 0.006 0.000 1.284 65 D HN 0.213 nan 8.370 nan 0.000 0.512 66 V N 1.017 120.934 119.914 0.005 0.000 2.450 66 V HA 0.393 4.515 4.120 0.004 0.000 0.281 66 V C 1.495 177.593 176.094 0.006 0.000 1.019 66 V CA 1.076 63.378 62.300 0.004 0.000 1.062 66 V CB 0.152 31.975 31.823 0.000 0.000 0.979 66 V HN 1.004 nan 8.190 nan 0.000 0.477 67 G N 3.454 112.259 108.800 0.008 0.000 2.232 67 G HA2 -0.213 3.749 3.960 0.004 0.000 0.226 67 G HA3 -0.213 3.749 3.960 0.004 0.000 0.226 67 G C 0.252 175.161 174.900 0.015 0.000 0.996 67 G CA 0.196 45.302 45.100 0.011 0.000 0.626 67 G HN 0.722 nan 8.290 nan 0.000 0.509 68 E N 0.968 121.177 120.200 0.016 0.000 2.366 68 E HA 0.501 4.853 4.350 0.004 0.000 0.266 68 E C -0.200 176.417 176.600 0.029 0.000 1.051 68 E CA -0.176 56.236 56.400 0.020 0.000 0.884 68 E CB 0.570 30.280 29.700 0.017 0.000 1.006 68 E HN 0.423 nan 8.360 nan 0.000 0.417 69 E N 3.609 123.829 120.200 0.033 0.000 2.248 69 E HA 0.378 4.730 4.350 0.004 0.000 0.267 69 E C -1.219 175.409 176.600 0.047 0.000 0.877 69 E CA -0.754 55.674 56.400 0.046 0.000 0.759 69 E CB 1.466 31.195 29.700 0.049 0.000 1.182 69 E HN 0.384 nan 8.360 nan 0.000 0.418 70 R N 2.400 122.936 120.500 0.061 0.000 2.771 70 R HA 0.277 4.619 4.340 0.004 0.000 0.274 70 R C -1.446 174.905 176.300 0.084 0.000 0.987 70 R CA -0.805 55.330 56.100 0.059 0.000 0.908 70 R CB 1.839 32.167 30.300 0.046 0.000 1.213 70 R HN 0.595 nan 8.270 nan 0.000 0.468 71 E N 2.118 122.363 120.200 0.074 0.000 2.134 71 E HA 0.332 4.685 4.350 0.004 0.000 0.278 71 E C -1.321 175.330 176.600 0.086 0.000 0.959 71 E CA -0.697 55.757 56.400 0.090 0.000 0.783 71 E CB 1.500 31.233 29.700 0.057 0.000 1.095 71 E HN 0.366 nan 8.360 nan 0.000 0.399 72 V N 2.124 122.113 119.914 0.125 0.000 2.588 72 V HA 0.619 4.741 4.120 0.004 0.000 0.304 72 V C -0.607 175.568 176.094 0.136 0.000 1.042 72 V CA -1.004 61.361 62.300 0.108 0.000 0.877 72 V CB 1.696 33.571 31.823 0.085 0.000 0.996 72 V HN 0.425 nan 8.190 nan 0.000 0.425 73 V N 6.097 126.066 119.914 0.093 0.000 2.406 73 V HA 0.421 4.544 4.120 0.004 0.000 0.272 73 V C -0.235 175.911 176.094 0.087 0.000 1.043 73 V CA -0.258 62.098 62.300 0.094 0.000 0.915 73 V CB 1.057 32.914 31.823 0.057 0.000 0.988 73 V HN 0.719 nan 8.190 nan 0.000 0.466 74 L N 9.393 130.687 121.223 0.119 0.000 2.276 74 L HA 0.539 4.882 4.340 0.004 0.000 0.286 74 L C -2.030 174.884 176.870 0.073 0.000 1.024 74 L CA -2.039 52.853 54.840 0.086 0.000 0.826 74 L CB 1.618 43.739 42.059 0.103 0.000 1.211 74 L HN 0.413 nan 8.230 nan 0.000 0.422 75 P HA 0.211 nan 4.420 nan 0.000 0.272 75 P C -2.255 175.066 177.300 0.036 0.000 1.230 75 P CA -1.460 61.662 63.100 0.037 0.000 0.788 75 P CB 0.413 32.127 31.700 0.023 0.000 0.949 76 P HA -0.234 nan 4.420 nan 0.000 0.217 76 P C 1.215 178.530 177.300 0.026 0.000 1.158 76 P CA 1.872 65.000 63.100 0.047 0.000 0.887 76 P CB -0.216 31.510 31.700 0.044 0.000 0.792 77 E N -0.704 119.505 120.200 0.014 0.000 2.219 77 E HA -0.200 4.153 4.350 0.004 0.000 0.198 77 E C 1.691 178.278 176.600 -0.022 0.000 0.998 77 E CA 1.291 57.691 56.400 -0.000 0.000 0.818 77 E CB -0.489 29.211 29.700 0.000 0.000 0.741 77 E HN 0.206 nan 8.360 nan 0.000 0.477 78 K N -0.665 119.719 120.400 -0.026 0.000 2.352 78 K HA 0.294 4.617 4.320 0.004 0.000 0.194 78 K C 0.817 177.354 176.600 -0.105 0.000 1.038 78 K CA 0.556 56.809 56.287 -0.056 0.000 1.023 78 K CB 0.531 33.008 32.500 -0.038 0.000 0.840 78 K HN 0.161 nan 8.250 nan 0.000 0.519 79 A N -0.397 122.372 122.820 -0.086 0.000 3.750 79 A HA 0.287 4.610 4.320 0.004 0.000 0.188 79 A C 0.631 178.023 177.584 -0.321 0.000 1.870 79 A CA -0.026 51.906 52.037 -0.176 0.000 1.748 79 A CB -0.721 18.300 19.000 0.035 0.000 1.266 79 A HN 0.128 nan 8.150 nan 0.000 0.382 80 F N 0.726 120.617 119.950 -0.099 0.000 2.773 80 F HA 0.426 4.956 4.527 0.005 0.000 0.304 80 F C 1.369 177.100 175.800 -0.114 0.000 1.129 80 F CA 0.903 58.781 58.000 -0.203 0.000 1.378 80 F CB -0.366 38.377 39.000 -0.429 0.000 1.095 80 F HN 0.793 nan 8.300 nan 0.000 0.565 81 G N 0.575 109.410 108.800 0.058 0.000 2.612 81 G HA2 -0.151 3.812 3.960 0.004 0.000 0.686 81 G HA3 -0.151 3.812 3.960 0.004 0.000 0.686 81 G C -0.725 174.213 174.900 0.063 0.000 1.274 81 G CA -1.317 43.812 45.100 0.049 0.000 0.849 81 G HN 0.129 nan 8.290 nan 0.000 0.595 82 K N 0.375 120.803 120.400 0.047 0.000 2.219 82 K HA 0.362 4.685 4.320 0.004 0.000 0.258 82 K C 0.911 177.545 176.600 0.056 0.000 1.008 82 K CA -0.371 55.943 56.287 0.045 0.000 0.928 82 K CB 0.747 33.267 32.500 0.033 0.000 0.983 82 K HN 0.517 nan 8.250 nan 0.000 0.484 83 R N 1.619 122.150 120.500 0.051 0.000 2.491 83 R HA -0.001 4.342 4.340 0.004 0.000 0.283 83 R C -0.383 175.946 176.300 0.048 0.000 1.072 83 R CA -0.115 56.017 56.100 0.054 0.000 1.048 83 R CB 0.296 30.621 30.300 0.041 0.000 0.983 83 R HN 0.560 nan 8.270 nan 0.000 0.450 84 D N 4.090 124.524 120.400 0.057 0.000 2.425 84 D HA 0.191 4.833 4.640 0.004 0.000 0.240 84 D C -1.653 174.679 176.300 0.054 0.000 1.080 84 D CA -2.550 51.481 54.000 0.051 0.000 0.836 84 D CB 1.625 42.458 40.800 0.054 0.000 1.125 84 D HN 0.165 nan 8.370 nan 0.000 0.525 85 P HA -0.157 nan 4.420 nan 0.000 0.219 85 P C 1.084 178.415 177.300 0.052 0.000 1.146 85 P CA 0.803 63.928 63.100 0.043 0.000 0.808 85 P CB 0.067 31.787 31.700 0.032 0.000 0.779 86 S N -0.395 115.335 115.700 0.051 0.000 2.507 86 S HA -0.037 4.436 4.470 0.004 0.000 0.235 86 S C 1.660 176.307 174.600 0.077 0.000 0.988 86 S CA 0.601 58.833 58.200 0.053 0.000 0.944 86 S CB -0.790 62.433 63.200 0.037 0.000 0.762 86 S HN 0.194 nan 8.310 nan 0.000 0.526 87 K N 0.643 121.103 120.400 0.099 0.000 2.444 87 K HA 0.313 4.636 4.320 0.004 0.000 0.193 87 K C -0.336 176.406 176.600 0.236 0.000 1.024 87 K CA 0.095 56.480 56.287 0.164 0.000 1.077 87 K CB -0.003 32.594 32.500 0.162 0.000 0.833 87 K HN 0.503 nan 8.250 nan 0.000 0.517 88 I N 2.462 123.122 120.570 0.150 0.000 2.291 88 I HA 0.130 4.303 4.170 0.004 0.000 0.290 88 I C -0.135 176.065 176.117 0.138 0.000 1.050 88 I CA -0.494 60.878 61.300 0.120 0.000 1.245 88 I CB 0.562 38.597 38.000 0.059 0.000 1.405 88 I HN -0.192 nan 8.210 nan 0.000 0.478 89 K N 6.510 127.031 120.400 0.202 0.000 2.267 89 K HA 0.612 4.935 4.320 0.004 0.000 0.246 89 K C -0.744 175.954 176.600 0.163 0.000 0.954 89 K CA -0.907 55.500 56.287 0.200 0.000 0.824 89 K CB 2.937 35.620 32.500 0.304 0.000 1.167 89 K HN 0.508 nan 8.250 nan 0.000 0.431 90 L N 0.314 121.612 121.223 0.125 0.000 2.280 90 L HA 0.626 4.969 4.340 0.004 0.000 0.287 90 L C -0.571 176.377 176.870 0.130 0.000 1.023 90 L CA -0.307 54.599 54.840 0.110 0.000 0.819 90 L CB 0.468 42.570 42.059 0.071 0.000 1.212 90 L HN 0.415 nan 8.230 nan 0.000 0.420 91 I N 4.314 124.994 120.570 0.184 0.000 2.433 91 I HA 0.496 4.669 4.170 0.004 0.000 0.292 91 I C -2.170 174.083 176.117 0.227 0.000 1.001 91 I CA -2.245 59.176 61.300 0.202 0.000 1.119 91 I CB 2.150 40.308 38.000 0.263 0.000 1.289 91 I HN 0.432 nan 8.210 nan 0.000 0.438 92 P HA -0.041 nan 4.420 nan 0.000 0.265 92 P C 0.622 178.060 177.300 0.230 0.000 1.193 92 P CA -0.234 62.948 63.100 0.136 0.000 0.765 92 P CB 0.615 32.360 31.700 0.074 0.000 0.823 93 L N 4.624 125.971 121.223 0.208 0.000 2.051 93 L HA -0.270 4.072 4.340 0.004 0.000 0.214 93 L C 2.136 179.150 176.870 0.241 0.000 1.076 93 L CA 2.660 57.646 54.840 0.244 0.000 0.758 93 L CB -1.649 40.471 42.059 0.102 0.000 0.890 93 L HN 0.450 nan 8.230 nan 0.000 0.433 94 S N -1.286 114.493 115.700 0.133 0.000 2.387 94 S HA -0.294 4.178 4.470 0.004 0.000 0.230 94 S C 1.933 176.569 174.600 0.060 0.000 1.035 94 S CA 1.275 59.525 58.200 0.083 0.000 1.014 94 S CB -0.802 62.426 63.200 0.048 0.000 0.836 94 S HN 0.593 nan 8.310 nan 0.000 0.466 95 E N 0.785 120.999 120.200 0.024 0.000 2.160 95 E HA -0.079 4.274 4.350 0.004 0.000 0.195 95 E C 1.341 177.816 176.600 -0.209 0.000 0.991 95 E CA 1.432 57.761 56.400 -0.118 0.000 0.810 95 E CB -0.419 29.153 29.700 -0.212 0.000 0.742 95 E HN 0.740 nan 8.360 nan 0.000 0.466 96 F N -0.437 119.525 119.950 0.020 0.000 2.219 96 F HA -0.039 4.491 4.527 0.004 0.000 0.294 96 F C 2.613 178.419 175.800 0.011 0.000 1.086 96 F CA 1.293 59.302 58.000 0.016 0.000 1.330 96 F CB -0.943 38.063 39.000 0.011 0.000 1.047 96 F HN 0.100 nan 8.300 nan 0.000 0.495 97 T N 0.030 114.697 114.554 0.188 0.000 2.652 97 T HA -0.289 4.063 4.350 0.004 0.000 0.267 97 T C 1.896 176.634 174.700 0.064 0.000 1.039 97 T CA 1.701 63.864 62.100 0.105 0.000 1.153 97 T CB -0.850 68.064 68.868 0.077 0.000 0.863 97 T HN 0.425 nan 8.240 nan 0.000 0.428 98 K N 1.196 121.621 120.400 0.041 0.000 2.281 98 K HA -0.069 4.254 4.320 0.004 0.000 0.203 98 K C 2.182 178.789 176.600 0.012 0.000 1.046 98 K CA 1.034 57.332 56.287 0.018 0.000 0.938 98 K CB -0.230 32.272 32.500 0.003 0.000 0.737 98 K HN 0.342 nan 8.250 nan 0.000 0.458 99 R N 0.095 120.604 120.500 0.016 0.000 2.359 99 R HA 0.107 4.450 4.340 0.004 0.000 0.231 99 R C 0.470 176.792 176.300 0.036 0.000 0.913 99 R CA 0.372 56.480 56.100 0.012 0.000 1.075 99 R CB 0.620 30.911 30.300 -0.014 0.000 1.087 99 R HN 0.501 nan 8.270 nan 0.000 0.515 100 G N 1.769 110.598 108.800 0.047 0.000 2.176 100 G HA2 -0.270 3.693 3.960 0.004 0.000 0.252 100 G HA3 -0.270 3.693 3.960 0.004 0.000 0.252 100 G C 0.017 174.957 174.900 0.066 0.000 1.024 100 G CA -0.037 45.092 45.100 0.048 0.000 0.755 100 G HN 0.255 nan 8.290 nan 0.000 0.507 101 I N -0.235 120.401 120.570 0.110 0.000 2.354 101 I HA 0.407 4.580 4.170 0.004 0.000 0.292 101 I C 0.405 176.594 176.117 0.119 0.000 0.989 101 I CA -0.740 60.647 61.300 0.144 0.000 1.188 101 I CB 1.910 40.078 38.000 0.279 0.000 1.342 101 I HN 0.004 nan 8.210 nan 0.000 0.457 102 K N 8.249 128.677 120.400 0.045 0.000 2.347 102 K HA 0.408 4.730 4.320 0.004 0.000 0.262 102 K C -2.410 174.140 176.600 -0.083 0.000 1.052 102 K CA -1.672 54.609 56.287 -0.010 0.000 0.946 102 K CB 0.912 33.405 32.500 -0.011 0.000 1.220 102 K HN 0.277 nan 8.250 nan 0.000 0.450 103 P HA 0.196 nan 4.420 nan 0.000 0.276 103 P C -0.764 176.404 177.300 -0.220 0.000 1.230 103 P CA -0.124 62.774 63.100 -0.338 0.000 0.776 103 P CB 1.005 32.245 31.700 -0.766 0.000 0.888 104 I N 1.604 122.069 120.570 -0.175 0.000 2.569 104 I HA 0.270 4.443 4.170 0.004 0.000 0.290 104 I C 0.561 176.606 176.117 -0.120 0.000 1.088 104 I CA -1.217 60.008 61.300 -0.125 0.000 1.047 104 I CB 2.397 40.347 38.000 -0.084 0.000 1.237 104 I HN 0.240 nan 8.210 nan 0.000 0.421 105 K N 4.282 124.619 120.400 -0.105 0.000 2.477 105 K HA 0.022 4.345 4.320 0.004 0.000 0.275 105 K C 1.083 177.636 176.600 -0.079 0.000 1.054 105 K CA 1.598 57.831 56.287 -0.090 0.000 1.135 105 K CB -0.051 32.407 32.500 -0.070 0.000 0.854 105 K HN 0.982 nan 8.250 nan 0.000 0.484 106 G N 2.913 111.664 108.800 -0.083 0.000 2.195 106 G HA2 -0.271 3.692 3.960 0.004 0.000 0.246 106 G HA3 -0.271 3.692 3.960 0.004 0.000 0.246 106 G C -0.200 174.656 174.900 -0.073 0.000 0.984 106 G CA 0.090 45.148 45.100 -0.071 0.000 0.633 106 G HN 0.573 nan 8.290 nan 0.000 0.525 107 L N 2.529 123.702 121.223 -0.083 0.000 2.380 107 L HA 0.652 4.995 4.340 0.004 0.000 0.273 107 L C 0.528 177.351 176.870 -0.080 0.000 1.138 107 L CA 0.328 55.123 54.840 -0.075 0.000 0.832 107 L CB 1.025 43.036 42.059 -0.079 0.000 1.124 107 L HN 0.104 nan 8.230 nan 0.000 0.454 108 T N 6.795 121.312 114.554 -0.062 0.000 2.743 108 T HA 0.580 4.933 4.350 0.004 0.000 0.293 108 T C -0.226 174.457 174.700 -0.028 0.000 0.945 108 T CA -0.087 61.978 62.100 -0.059 0.000 1.030 108 T CB 0.200 69.033 68.868 -0.057 0.000 0.912 108 T HN 0.511 nan 8.240 nan 0.000 0.483 109 I N 0.004 120.567 120.570 -0.011 0.000 2.846 109 I HA 0.703 4.875 4.170 0.004 0.000 0.307 109 I C -0.192 175.969 176.117 0.073 0.000 1.053 109 I CA -0.767 60.564 61.300 0.050 0.000 1.050 109 I CB 2.005 40.079 38.000 0.124 0.000 1.239 109 I HN 0.267 nan 8.210 nan 0.000 0.439 110 T N 5.366 119.972 114.554 0.087 0.000 2.749 110 T HA 0.673 5.025 4.350 0.004 0.000 0.287 110 T C -0.687 174.081 174.700 0.112 0.000 0.970 110 T CA 0.018 62.176 62.100 0.096 0.000 0.980 110 T CB 0.770 69.674 68.868 0.061 0.000 0.924 110 T HN 0.609 nan 8.240 nan 0.000 0.456 111 I N 2.843 123.505 120.570 0.153 0.000 2.499 111 I HA 0.360 4.533 4.170 0.004 0.000 0.288 111 I C -0.597 175.551 176.117 0.052 0.000 1.048 111 I CA -0.302 61.058 61.300 0.100 0.000 1.062 111 I CB 1.269 39.351 38.000 0.137 0.000 1.238 111 I HN 0.618 nan 8.210 nan 0.000 0.426 112 D N 5.988 126.385 120.400 -0.005 0.000 2.686 112 D HA -0.209 4.433 4.640 0.004 0.000 0.235 112 D C 1.075 177.367 176.300 -0.014 0.000 1.160 112 D CA 1.417 55.401 54.000 -0.027 0.000 0.645 112 D CB -1.217 39.544 40.800 -0.064 0.000 1.039 112 D HN 1.409 nan 8.370 nan 0.000 0.423 113 G N -0.355 108.451 108.800 0.010 0.000 2.184 113 G HA2 -0.339 3.623 3.960 0.004 0.000 0.264 113 G HA3 -0.339 3.623 3.960 0.004 0.000 0.264 113 G C 0.349 175.271 174.900 0.036 0.000 0.975 113 G CA 0.381 45.492 45.100 0.018 0.000 0.642 113 G HN 0.603 nan 8.290 nan 0.000 0.536 114 I N 2.212 122.819 120.570 0.062 0.000 2.465 114 I HA 0.489 4.662 4.170 0.004 0.000 0.291 114 I C -2.204 174.036 176.117 0.204 0.000 1.014 114 I CA -2.953 58.412 61.300 0.108 0.000 1.093 114 I CB 2.412 40.445 38.000 0.054 0.000 1.267 114 I HN -0.117 nan 8.210 nan 0.000 0.431 115 P HA 0.299 nan 4.420 nan 0.000 0.275 115 P C -0.747 176.637 177.300 0.139 0.000 1.227 115 P CA -0.011 63.157 63.100 0.113 0.000 0.781 115 P CB 1.188 32.903 31.700 0.024 0.000 0.906 116 G N 1.096 109.873 108.800 -0.038 0.000 2.659 116 G HA2 0.528 4.491 3.960 0.004 0.000 0.296 116 G HA3 0.528 4.491 3.960 0.004 0.000 0.296 116 G C -1.573 173.179 174.900 -0.247 0.000 1.369 116 G CA -0.678 44.211 45.100 -0.352 0.000 0.937 116 G HN 0.407 nan 8.290 nan 0.000 0.485 117 K N 1.513 121.756 120.400 -0.261 0.000 2.240 117 K HA 0.536 4.859 4.320 0.004 0.000 0.271 117 K C -0.138 176.346 176.600 -0.194 0.000 1.018 117 K CA -0.712 55.467 56.287 -0.179 0.000 0.874 117 K CB 0.689 33.108 32.500 -0.135 0.000 1.098 117 K HN 0.334 nan 8.250 nan 0.000 0.458 118 I N 5.874 126.346 120.570 -0.164 0.000 2.505 118 I HA -0.031 4.141 4.170 0.004 0.000 0.287 118 I C 0.929 176.970 176.117 -0.127 0.000 1.104 118 I CA -0.252 60.948 61.300 -0.166 0.000 1.387 118 I CB 0.951 38.834 38.000 -0.197 0.000 1.404 118 I HN 0.509 nan 8.210 nan 0.000 0.528 119 V N 4.349 124.196 119.914 -0.112 0.000 2.426 119 V HA 0.001 4.124 4.120 0.004 0.000 0.242 119 V C 0.764 176.815 176.094 -0.071 0.000 1.036 119 V CA 1.262 63.514 62.300 -0.079 0.000 1.044 119 V CB -0.119 31.668 31.823 -0.061 0.000 0.688 119 V HN 0.912 nan 8.190 nan 0.000 0.462 120 S N -1.262 114.392 115.700 -0.077 0.000 2.595 120 S HA 0.655 5.128 4.470 0.004 0.000 0.270 120 S C -1.445 173.108 174.600 -0.077 0.000 1.145 120 S CA -0.761 57.398 58.200 -0.067 0.000 0.825 120 S CB 1.746 64.919 63.200 -0.044 0.000 1.107 120 S HN 0.080 nan 8.310 nan 0.000 0.461 121 I N 1.745 122.272 120.570 -0.071 0.000 2.468 121 I HA 0.496 4.669 4.170 0.004 0.000 0.285 121 I C -1.154 174.938 176.117 -0.043 0.000 1.039 121 I CA -0.432 60.826 61.300 -0.071 0.000 1.074 121 I CB 1.980 39.922 38.000 -0.097 0.000 1.228 121 I HN 0.667 nan 8.210 nan 0.000 0.436 122 N N 2.942 121.627 118.700 -0.026 0.000 2.430 122 N HA 0.375 5.117 4.740 0.004 0.000 0.290 122 N C -0.431 175.076 175.510 -0.005 0.000 1.063 122 N CA -0.255 52.786 53.050 -0.015 0.000 0.883 122 N CB 1.898 40.379 38.487 -0.011 0.000 1.465 122 N HN 0.487 nan 8.380 nan 0.000 0.493 123 S N 1.620 117.317 115.700 -0.005 0.000 3.682 123 S HA -0.149 4.324 4.470 0.004 0.000 0.354 123 S C 1.094 175.700 174.600 0.010 0.000 1.034 123 S CA 1.155 59.357 58.200 0.003 0.000 1.084 123 S CB -1.548 61.655 63.200 0.005 0.000 0.903 123 S HN 1.218 nan 8.310 nan 0.000 0.470 124 G N 0.253 109.059 108.800 0.009 0.000 2.148 124 G HA2 -0.317 3.646 3.960 0.004 0.000 0.254 124 G HA3 -0.317 3.646 3.960 0.004 0.000 0.254 124 G C -0.197 174.728 174.900 0.042 0.000 0.981 124 G CA 0.440 45.555 45.100 0.025 0.000 0.670 124 G HN 0.755 nan 8.290 nan 0.000 0.528 125 R N -0.103 120.415 120.500 0.030 0.000 2.310 125 R HA 0.539 4.881 4.340 0.004 0.000 0.324 125 R C -0.558 175.760 176.300 0.029 0.000 0.955 125 R CA -0.729 55.398 56.100 0.045 0.000 0.830 125 R CB 2.318 32.639 30.300 0.036 0.000 1.154 125 R HN 0.087 nan 8.270 nan 0.000 0.458 126 V N 4.881 124.835 119.914 0.065 0.000 2.370 126 V HA 0.213 4.336 4.120 0.004 0.000 0.279 126 V C -0.236 175.889 176.094 0.051 0.000 1.029 126 V CA -0.849 61.450 62.300 -0.001 0.000 0.870 126 V CB 1.367 33.110 31.823 -0.133 0.000 0.984 126 V HN 0.516 nan 8.190 nan 0.000 0.451 127 L N 7.338 128.557 121.223 -0.006 0.000 2.260 127 L HA 0.572 4.914 4.340 0.004 0.000 0.289 127 L C -0.320 176.525 176.870 -0.042 0.000 1.057 127 L CA 0.427 55.270 54.840 0.005 0.000 0.811 127 L CB 1.238 43.293 42.059 -0.006 0.000 1.184 127 L HN 0.478 nan 8.230 nan 0.000 0.429 128 V N 3.978 123.867 119.914 -0.042 0.000 2.495 128 V HA 0.381 4.504 4.120 0.004 0.000 0.298 128 V C -0.627 175.300 176.094 -0.278 0.000 1.031 128 V CA -0.814 61.345 62.300 -0.235 0.000 0.871 128 V CB 1.703 33.275 31.823 -0.417 0.000 0.988 128 V HN 0.624 nan 8.190 nan 0.000 0.432 129 D N 2.902 123.126 120.400 -0.293 0.000 2.359 129 D HA 0.358 5.001 4.640 0.004 0.000 0.230 129 D C 0.108 176.259 176.300 -0.249 0.000 1.118 129 D CA -0.269 53.632 54.000 -0.166 0.000 0.844 129 D CB 0.949 41.693 40.800 -0.094 0.000 1.059 129 D HN 0.401 nan 8.370 nan 0.000 0.493 130 F N 1.485 121.449 119.950 0.023 0.000 2.765 130 F HA 0.161 4.691 4.527 0.004 0.000 0.302 130 F C 1.393 177.207 175.800 0.023 0.000 1.111 130 F CA -0.558 57.454 58.000 0.020 0.000 1.359 130 F CB -0.039 38.976 39.000 0.026 0.000 1.097 130 F HN 0.153 nan 8.300 nan 0.000 0.577 131 N N 0.721 119.514 118.700 0.156 0.000 2.374 131 N HA -0.129 4.613 4.740 0.004 0.000 0.241 131 N C 0.236 175.814 175.510 0.113 0.000 1.262 131 N CA 0.255 53.385 53.050 0.133 0.000 0.880 131 N CB 0.188 38.732 38.487 0.094 0.000 1.105 131 N HN 0.191 nan 8.380 nan 0.000 0.438 132 H N 1.512 120.621 119.070 0.065 0.000 3.016 132 H HA -0.107 4.452 4.556 0.004 0.000 0.345 132 H C 1.101 176.404 175.328 -0.040 0.000 1.066 132 H CA 0.939 57.004 56.048 0.028 0.000 1.390 132 H CB 0.712 30.516 29.762 0.071 0.000 1.344 132 H HN 0.677 nan 8.280 nan 0.000 0.605 133 E N 3.122 123.141 120.200 -0.302 0.000 2.097 133 E HA -0.170 4.183 4.350 0.004 0.000 0.196 133 E C 1.280 177.851 176.600 -0.047 0.000 1.000 133 E CA 1.333 57.626 56.400 -0.178 0.000 0.804 133 E CB 0.126 29.646 29.700 -0.300 0.000 0.740 133 E HN 0.673 nan 8.360 nan 0.000 0.454 134 L N 0.216 121.493 121.223 0.090 0.000 2.728 134 L HA 0.325 4.667 4.340 0.004 0.000 0.238 134 L C 0.598 177.468 176.870 0.000 0.000 1.143 134 L CA -0.439 54.326 54.840 -0.125 0.000 0.937 134 L CB 0.499 42.217 42.059 -0.570 0.000 1.225 134 L HN 0.011 nan 8.230 nan 0.000 0.507 135 A N 0.324 123.212 122.820 0.114 0.000 2.531 135 A HA 0.407 4.730 4.320 0.004 0.000 0.236 135 A C 1.481 179.105 177.584 0.067 0.000 1.062 135 A CA 0.746 52.854 52.037 0.118 0.000 0.760 135 A CB -0.187 18.897 19.000 0.141 0.000 0.995 135 A HN 0.589 nan 8.150 nan 0.000 0.501 136 G N 0.986 109.824 108.800 0.063 0.000 2.148 136 G HA2 -0.196 3.767 3.960 0.004 0.000 0.254 136 G HA3 -0.196 3.767 3.960 0.004 0.000 0.254 136 G C 0.085 175.003 174.900 0.031 0.000 0.981 136 G CA 0.647 45.772 45.100 0.041 0.000 0.670 136 G HN 0.746 nan 8.290 nan 0.000 0.528 137 K N 0.530 120.953 120.400 0.038 0.000 2.292 137 K HA 0.360 4.683 4.320 0.004 0.000 0.257 137 K C -0.143 176.487 176.600 0.049 0.000 0.940 137 K CA -0.739 55.561 56.287 0.021 0.000 0.811 137 K CB 2.081 34.564 32.500 -0.028 0.000 1.120 137 K HN 0.399 nan 8.250 nan 0.000 0.428 138 E N 2.752 122.978 120.200 0.043 0.000 2.324 138 E HA 0.119 4.471 4.350 0.004 0.000 0.271 138 E C -0.396 176.255 176.600 0.085 0.000 1.028 138 E CA -0.428 56.011 56.400 0.064 0.000 0.890 138 E CB 0.826 30.556 29.700 0.050 0.000 1.004 138 E HN 0.368 nan 8.360 nan 0.000 0.431 139 V N 1.799 121.800 119.914 0.145 0.000 2.732 139 V HA 0.599 4.722 4.120 0.004 0.000 0.310 139 V C -0.634 175.614 176.094 0.255 0.000 1.053 139 V CA -0.861 61.569 62.300 0.218 0.000 0.957 139 V CB 1.759 33.801 31.823 0.366 0.000 1.018 139 V HN 0.641 nan 8.190 nan 0.000 0.452 140 K N 2.654 123.210 120.400 0.262 0.000 2.502 140 K HA 0.528 4.851 4.320 0.004 0.000 0.254 140 K C -2.067 174.704 176.600 0.285 0.000 0.947 140 K CA -0.578 55.858 56.287 0.247 0.000 0.834 140 K CB 1.565 34.140 32.500 0.126 0.000 1.112 140 K HN 0.826 nan 8.250 nan 0.000 0.427 141 Y N 1.532 121.966 120.300 0.224 0.000 2.446 141 Y HA 0.389 4.942 4.550 0.006 0.000 0.338 141 Y C 0.114 176.132 175.900 0.196 0.000 1.055 141 Y CA -0.776 57.462 58.100 0.231 0.000 1.101 141 Y CB 1.679 40.222 38.460 0.139 0.000 1.221 141 Y HN 0.418 nan 8.280 nan 0.000 0.460 142 R N 4.557 125.279 120.500 0.371 0.000 2.265 142 R HA 0.606 4.948 4.340 0.004 0.000 0.328 142 R C -1.425 175.045 176.300 0.284 0.000 0.969 142 R CA -0.460 55.800 56.100 0.266 0.000 0.832 142 R CB 0.188 30.622 30.300 0.224 0.000 1.139 142 R HN 0.790 nan 8.270 nan 0.000 0.457 143 I N 0.484 121.184 120.570 0.217 0.000 2.474 143 I HA 0.562 4.734 4.170 0.004 0.000 0.294 143 I C -1.010 175.181 176.117 0.123 0.000 1.005 143 I CA -0.898 60.516 61.300 0.190 0.000 1.113 143 I CB 2.024 40.100 38.000 0.126 0.000 1.289 143 I HN 0.456 nan 8.210 nan 0.000 0.436 144 K N 6.359 126.828 120.400 0.116 0.000 2.471 144 K HA 0.552 4.875 4.320 0.004 0.000 0.252 144 K C -1.342 175.294 176.600 0.061 0.000 0.938 144 K CA -0.674 55.658 56.287 0.074 0.000 0.796 144 K CB 2.013 34.550 32.500 0.062 0.000 1.161 144 K HN 0.771 nan 8.250 nan 0.000 0.425 145 I N 4.680 125.274 120.570 0.040 0.000 2.329 145 I HA 0.001 4.174 4.170 0.004 0.000 0.295 145 I C 0.915 177.042 176.117 0.017 0.000 1.109 145 I CA -0.150 61.164 61.300 0.025 0.000 1.297 145 I CB 0.963 38.971 38.000 0.013 0.000 1.433 145 I HN 0.731 nan 8.210 nan 0.000 0.509 146 E N 4.605 124.813 120.200 0.014 0.000 2.031 146 E HA -0.158 4.195 4.350 0.004 0.000 0.193 146 E C 0.261 176.861 176.600 -0.000 0.000 0.994 146 E CA 1.293 57.697 56.400 0.007 0.000 0.800 146 E CB 0.204 29.906 29.700 0.003 0.000 0.752 146 E HN 0.802 nan 8.360 nan 0.000 0.447 147 E N -2.240 117.956 120.200 -0.007 0.000 2.423 147 E HA 0.468 4.820 4.350 0.004 0.000 0.280 147 E C -1.407 175.180 176.600 -0.021 0.000 1.030 147 E CA -0.838 55.555 56.400 -0.012 0.000 0.812 147 E CB 1.661 31.352 29.700 -0.014 0.000 1.313 147 E HN -0.071 nan 8.360 nan 0.000 0.456 148 V N 1.388 121.290 119.914 -0.020 0.000 2.732 148 V HA 0.730 4.852 4.120 0.004 0.000 0.310 148 V C -1.257 174.820 176.094 -0.028 0.000 1.053 148 V CA -0.531 61.754 62.300 -0.026 0.000 0.957 148 V CB 1.710 33.525 31.823 -0.014 0.000 1.018 148 V HN 0.582 nan 8.190 nan 0.000 0.452 149 V N 5.458 125.350 119.914 -0.038 0.000 2.614 149 V HA 0.572 4.695 4.120 0.004 0.000 0.281 149 V C -1.126 174.956 176.094 -0.020 0.000 1.031 149 V CA -0.147 62.135 62.300 -0.031 0.000 0.899 149 V CB 1.443 33.241 31.823 -0.041 0.000 1.037 149 V HN 1.117 nan 8.190 nan 0.000 0.456 150 D N 0.000 120.400 120.400 -0.001 0.000 6.856 150 D HA 0.000 4.643 4.640 0.004 0.000 0.175 150 D CA 0.000 54.010 54.000 0.017 0.000 0.868 150 D CB 0.000 40.816 40.800 0.027 0.000 0.688 150 D HN 0.000 nan 8.370 nan 0.000 0.683