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 2c51_1_A DATA FIRST_RESID 1 DATA SEQUENCE ASNFTQFVLV DNGGTGDVTV APSNFANGVA EWISSNSRSQ AYKVTCSVRQ DATA SEQUENCE SSAQNRKYTI KVEVPKVATQ TVGGVELPVA AWRSYLNMEL TIPIFATNSD DATA SEQUENCE CELIVKAMQG LLKDGNPIPS AIAANSGIY 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.625 177.584 0.068 0.000 1.274 1 A CA 0.000 52.068 52.037 0.051 0.000 0.836 1 A CB 0.000 19.029 19.000 0.048 0.000 0.831 2 S N -0.576 115.175 115.700 0.085 0.000 3.148 2 S HA 0.130 4.600 4.470 0.000 0.000 0.237 2 S C -0.440 174.242 174.600 0.136 0.000 0.435 2 S CA 0.391 58.662 58.200 0.118 0.000 0.566 2 S CB -0.826 62.446 63.200 0.121 0.000 0.702 2 S HN 2.127 nan 8.310 nan 0.000 0.710 3 N N 3.355 122.145 118.700 0.149 0.000 2.336 3 N HA 0.121 4.861 4.740 0.000 0.000 0.189 3 N C 0.146 175.827 175.510 0.284 0.000 1.113 3 N CA -0.063 53.084 53.050 0.160 0.000 0.858 3 N CB -0.121 38.430 38.487 0.107 0.000 0.970 3 N HN 0.431 nan 8.380 nan 0.000 0.471 4 F N 3.477 123.475 119.950 0.079 0.000 2.652 4 F HA 0.285 4.812 4.527 0.000 0.000 0.352 4 F C 0.224 176.083 175.800 0.098 0.000 1.259 4 F CA -0.983 57.038 58.000 0.035 0.000 1.249 4 F CB -1.172 37.731 39.000 -0.161 0.000 1.628 4 F HN -0.003 nan 8.300 nan 0.000 0.654 5 T N 1.061 115.927 114.554 0.520 0.000 2.907 5 T HA 0.522 4.872 4.350 0.000 0.000 0.290 5 T C -0.416 174.620 174.700 0.560 0.000 1.066 5 T CA -1.083 61.230 62.100 0.355 0.000 1.012 5 T CB 1.913 70.927 68.868 0.244 0.000 1.184 5 T HN 0.469 nan 8.240 nan 0.000 0.522 6 Q N 0.692 120.702 119.800 0.349 0.000 2.368 6 Q HA 0.628 4.968 4.340 0.000 0.000 0.237 6 Q C -0.809 175.403 176.000 0.353 0.000 0.987 6 Q CA -0.849 55.153 55.803 0.332 0.000 0.896 6 Q CB 0.454 29.267 28.738 0.125 0.000 1.241 6 Q HN 0.798 nan 8.270 nan 0.000 0.485 7 F N -2.954 117.022 119.950 0.045 0.000 2.741 7 F HA 0.577 5.104 4.527 0.000 0.000 0.313 7 F C -1.671 174.089 175.800 -0.068 0.000 1.153 7 F CA -1.601 56.381 58.000 -0.029 0.000 0.931 7 F CB 0.881 39.835 39.000 -0.077 0.000 1.335 7 F HN 0.270 nan 8.300 nan 0.000 0.460 8 V N 3.371 123.322 119.914 0.062 0.000 2.389 8 V HA 0.108 4.228 4.120 0.000 0.000 0.264 8 V C 0.701 176.772 176.094 -0.038 0.000 1.049 8 V CA -0.147 62.112 62.300 -0.068 0.000 0.932 8 V CB 0.579 32.393 31.823 -0.016 0.000 1.011 8 V HN 0.879 nan 8.190 nan 0.000 0.475 9 L N 6.627 127.702 121.223 -0.247 0.000 2.068 9 L HA 0.172 4.512 4.340 0.000 0.000 0.204 9 L C 0.791 177.600 176.870 -0.102 0.000 1.076 9 L CA 1.845 56.590 54.840 -0.158 0.000 0.753 9 L CB 0.413 42.285 42.059 -0.310 0.000 0.910 9 L HN 0.433 nan 8.230 nan 0.000 0.439 10 V N 1.190 120.997 119.914 -0.178 0.000 2.378 10 V HA 0.318 4.438 4.120 0.000 0.000 0.288 10 V C -1.085 174.952 176.094 -0.094 0.000 1.016 10 V CA -0.888 61.339 62.300 -0.121 0.000 0.840 10 V CB 1.130 32.858 31.823 -0.158 0.000 0.994 10 V HN 0.162 nan 8.190 nan 0.000 0.431 11 D N 4.097 124.467 120.400 -0.050 0.000 2.317 11 D HA 0.295 4.935 4.640 0.000 0.000 0.234 11 D C -0.036 176.246 176.300 -0.029 0.000 1.112 11 D CA -0.246 53.732 54.000 -0.038 0.000 0.840 11 D CB 0.888 41.676 40.800 -0.020 0.000 1.078 11 D HN 0.457 nan 8.370 nan 0.000 0.486 12 N N 2.999 121.680 118.700 -0.032 0.000 2.599 12 N HA 0.278 5.018 4.740 0.000 0.000 0.309 12 N C -0.005 175.493 175.510 -0.019 0.000 1.743 12 N CA -0.352 52.685 53.050 -0.022 0.000 0.918 12 N CB 1.156 39.629 38.487 -0.023 0.000 1.339 12 N HN 0.663 nan 8.380 nan 0.000 0.493 13 G N 0.702 109.492 108.800 -0.017 0.000 2.274 13 G HA2 -0.201 3.759 3.960 0.000 0.000 0.251 13 G HA3 -0.201 3.759 3.960 0.000 0.000 0.251 13 G C 1.092 175.982 174.900 -0.016 0.000 0.836 13 G CA 0.286 45.378 45.100 -0.014 0.000 1.246 13 G HN 0.661 nan 8.290 nan 0.000 0.355 14 G N 1.057 109.846 108.800 -0.018 0.000 2.485 14 G HA2 0.131 4.091 3.960 0.000 0.000 0.315 14 G HA3 0.131 4.091 3.960 0.000 0.000 0.315 14 G C 0.722 175.609 174.900 -0.021 0.000 0.914 14 G CA 1.556 46.644 45.100 -0.020 0.000 0.889 14 G HN 2.725 nan 8.290 nan 0.000 0.512 15 T N -4.802 109.738 114.554 -0.024 0.000 3.578 15 T HA 0.613 4.963 4.350 0.000 0.000 0.329 15 T C 0.719 175.404 174.700 -0.026 0.000 0.913 15 T CA 0.491 62.578 62.100 -0.022 0.000 1.029 15 T CB 1.301 70.160 68.868 -0.016 0.000 1.045 15 T HN 1.944 nan 8.240 nan 0.000 0.460 16 G N 2.203 110.984 108.800 -0.032 0.000 2.132 16 G HA2 -0.175 3.785 3.960 0.000 0.000 0.234 16 G HA3 -0.175 3.785 3.960 0.000 0.000 0.234 16 G C -0.458 174.409 174.900 -0.055 0.000 0.989 16 G CA -0.269 44.810 45.100 -0.035 0.000 0.676 16 G HN 0.847 nan 8.290 nan 0.000 0.522 17 D N 0.184 120.546 120.400 -0.064 0.000 2.383 17 D HA 0.410 5.050 4.640 0.000 0.000 0.252 17 D C 0.695 176.910 176.300 -0.142 0.000 1.166 17 D CA -0.031 53.915 54.000 -0.090 0.000 0.879 17 D CB 1.614 42.371 40.800 -0.072 0.000 1.164 17 D HN 0.117 nan 8.370 nan 0.000 0.462 18 V N 3.120 122.903 119.914 -0.218 0.000 2.387 18 V HA 0.169 4.289 4.120 0.000 0.000 0.260 18 V C 0.800 176.692 176.094 -0.337 0.000 1.054 18 V CA -0.190 61.894 62.300 -0.361 0.000 0.967 18 V CB 0.739 32.139 31.823 -0.705 0.000 1.036 18 V HN 0.544 nan 8.190 nan 0.000 0.481 19 T N 4.920 119.316 114.554 -0.265 0.000 2.867 19 T HA 0.640 4.990 4.350 0.000 0.000 0.282 19 T C -0.745 173.788 174.700 -0.279 0.000 1.000 19 T CA -0.403 61.546 62.100 -0.252 0.000 1.042 19 T CB 1.564 70.344 68.868 -0.148 0.000 0.973 19 T HN 0.337 nan 8.240 nan 0.000 0.465 20 V N 3.619 123.297 119.914 -0.393 0.000 2.680 20 V HA 0.866 4.986 4.120 0.000 0.000 0.309 20 V C 0.018 176.039 176.094 -0.121 0.000 1.052 20 V CA -0.524 61.590 62.300 -0.311 0.000 0.908 20 V CB 1.574 33.086 31.823 -0.519 0.000 1.001 20 V HN 1.232 nan 8.190 nan 0.000 0.431 21 A N 6.571 129.434 122.820 0.072 0.000 2.423 21 A HA 0.960 5.280 4.320 0.000 0.000 0.304 21 A C -2.961 174.694 177.584 0.118 0.000 1.104 21 A CA -2.077 50.048 52.037 0.146 0.000 0.757 21 A CB 1.876 20.887 19.000 0.018 0.000 1.313 21 A HN 0.621 nan 8.150 nan 0.000 0.423 22 P HA 0.067 nan 4.420 nan 0.000 0.264 22 P C 0.519 177.584 177.300 -0.391 0.000 1.193 22 P CA 0.759 63.469 63.100 -0.649 0.000 0.763 22 P CB 0.869 31.870 31.700 -1.165 0.000 0.810 23 S N 1.044 116.576 115.700 -0.280 0.000 2.679 23 S HA 0.248 4.718 4.470 0.000 0.000 0.258 23 S C 0.300 174.859 174.600 -0.067 0.000 1.068 23 S CA -0.160 57.964 58.200 -0.127 0.000 1.115 23 S CB 0.018 63.203 63.200 -0.026 0.000 1.078 23 S HN 0.433 nan 8.310 nan 0.000 0.603 24 N N -0.210 118.473 118.700 -0.028 0.000 3.049 24 N HA 0.323 5.063 4.740 0.000 0.000 0.244 24 N C -1.914 173.735 175.510 0.231 0.000 1.203 24 N CA -0.604 52.496 53.050 0.083 0.000 0.945 24 N CB 0.880 39.416 38.487 0.081 0.000 1.616 24 N HN 0.175 nan 8.380 nan 0.000 0.505 25 F N 0.887 120.890 119.950 0.088 0.000 2.837 25 F HA 0.469 4.996 4.527 0.000 0.000 0.328 25 F C 0.357 176.179 175.800 0.035 0.000 1.173 25 F CA -0.590 57.466 58.000 0.094 0.000 1.160 25 F CB 0.645 39.752 39.000 0.179 0.000 1.115 25 F HN 0.608 nan 8.300 nan 0.000 0.512 26 A N 0.999 123.947 122.820 0.214 0.000 2.477 26 A HA 0.162 4.482 4.320 0.000 0.000 0.246 26 A C 0.738 178.364 177.584 0.071 0.000 1.078 26 A CA 0.211 52.299 52.037 0.086 0.000 0.770 26 A CB -0.069 18.971 19.000 0.067 0.000 1.011 26 A HN 0.649 nan 8.150 nan 0.000 0.494 27 N N 0.775 119.475 118.700 0.000 0.000 2.776 27 N HA -0.207 4.533 4.740 0.000 0.000 0.249 27 N C 0.859 176.372 175.510 0.004 0.000 1.111 27 N CA 1.843 54.891 53.050 -0.004 0.000 0.711 27 N CB -1.462 37.038 38.487 0.022 0.000 1.065 27 N HN 2.109 nan 8.380 nan 0.000 0.556 28 G N -1.618 107.153 108.800 -0.048 0.000 2.168 28 G HA2 -0.324 3.636 3.960 0.000 0.000 0.257 28 G HA3 -0.324 3.636 3.960 0.000 0.000 0.257 28 G C -0.007 175.035 174.900 0.237 0.000 0.997 28 G CA 0.529 45.630 45.100 0.003 0.000 0.708 28 G HN 0.503 nan 8.290 nan 0.000 0.520 29 V N 0.792 120.872 119.914 0.277 0.000 2.334 29 V HA 0.736 4.856 4.120 0.000 0.000 0.281 29 V C 0.726 176.933 176.094 0.188 0.000 1.016 29 V CA -0.543 61.883 62.300 0.210 0.000 0.832 29 V CB 1.234 33.141 31.823 0.139 0.000 0.999 29 V HN 0.998 nan 8.190 nan 0.000 0.439 30 A N 4.389 127.146 122.820 -0.105 0.000 2.409 30 A HA 0.568 4.888 4.320 0.000 0.000 0.262 30 A C 0.074 177.511 177.584 -0.245 0.000 1.113 30 A CA -0.085 51.550 52.037 -0.670 0.000 0.790 30 A CB 0.358 18.497 19.000 -1.436 0.000 1.046 30 A HN 0.853 nan 8.150 nan 0.000 0.496 31 E N 2.349 122.467 120.200 -0.137 0.000 2.288 31 E HA 0.501 4.851 4.350 0.000 0.000 0.268 31 E C -1.627 175.021 176.600 0.080 0.000 0.885 31 E CA -0.572 55.891 56.400 0.105 0.000 0.767 31 E CB 1.264 31.038 29.700 0.123 0.000 1.220 31 E HN 0.755 nan 8.360 nan 0.000 0.427 32 W N 5.179 126.582 121.300 0.172 0.000 2.998 32 W HA 0.487 5.147 4.660 0.000 0.000 0.335 32 W C -0.359 176.191 176.519 0.052 0.000 1.110 32 W CA -0.680 56.738 57.345 0.122 0.000 1.230 32 W CB 1.683 31.226 29.460 0.138 0.000 1.405 32 W HN 0.498 nan 8.180 nan 0.000 0.493 33 I N -0.234 120.471 120.570 0.224 0.000 3.074 33 I HA 0.673 4.843 4.170 0.000 0.000 0.310 33 I C -0.034 176.128 176.117 0.074 0.000 1.153 33 I CA -0.864 60.519 61.300 0.137 0.000 0.993 33 I CB 2.028 40.088 38.000 0.099 0.000 1.237 33 I HN 0.198 nan 8.210 nan 0.000 0.443 34 S N 1.610 117.350 115.700 0.067 0.000 2.672 34 S HA 0.401 4.871 4.470 0.000 0.000 0.276 34 S C 0.125 174.738 174.600 0.022 0.000 1.207 34 S CA -0.701 57.509 58.200 0.017 0.000 1.002 34 S CB 1.343 64.562 63.200 0.031 0.000 0.998 34 S HN 0.628 nan 8.310 nan 0.000 0.542 35 S N 2.852 118.550 115.700 -0.003 0.000 3.455 35 S HA 0.275 4.746 4.470 0.000 0.000 0.288 35 S C -0.220 174.385 174.600 0.009 0.000 1.231 35 S CA -0.431 57.768 58.200 -0.001 0.000 1.031 35 S CB -1.451 61.741 63.200 -0.015 0.000 1.570 35 S HN 0.594 nan 8.310 nan 0.000 0.519 36 N N 0.381 119.092 118.700 0.018 0.000 3.039 36 N HA 0.256 4.996 4.740 0.000 0.000 0.257 36 N C -0.851 174.665 175.510 0.010 0.000 1.497 36 N CA -0.637 52.423 53.050 0.016 0.000 0.861 36 N CB 1.534 40.041 38.487 0.032 0.000 1.479 36 N HN 0.454 nan 8.380 nan 0.000 0.547 37 S N -0.110 115.591 115.700 0.002 0.000 2.562 37 S HA 0.162 4.632 4.470 0.000 0.000 0.281 37 S C 1.179 175.781 174.600 0.003 0.000 1.333 37 S CA -0.218 57.982 58.200 -0.000 0.000 1.052 37 S CB 1.545 64.741 63.200 -0.007 0.000 0.884 37 S HN 0.576 nan 8.310 nan 0.000 0.506 38 R N 1.953 122.458 120.500 0.008 0.000 2.226 38 R HA -0.130 4.210 4.340 0.000 0.000 0.246 38 R C 2.328 178.632 176.300 0.007 0.000 1.161 38 R CA 1.873 57.982 56.100 0.015 0.000 0.997 38 R CB -0.814 29.497 30.300 0.018 0.000 0.870 38 R HN 0.909 nan 8.270 nan 0.000 0.465 39 S N -1.343 114.355 115.700 -0.004 0.000 2.496 39 S HA -0.042 4.428 4.470 0.000 0.000 0.224 39 S C 1.290 175.866 174.600 -0.040 0.000 0.996 39 S CA 0.412 58.604 58.200 -0.014 0.000 0.927 39 S CB 0.174 63.366 63.200 -0.013 0.000 0.774 39 S HN 0.433 nan 8.310 nan 0.000 0.524 40 Q N 0.494 120.268 119.800 -0.044 0.000 2.159 40 Q HA 0.501 4.841 4.340 0.000 0.000 0.217 40 Q C 0.111 176.067 176.000 -0.074 0.000 0.818 40 Q CA -0.135 55.621 55.803 -0.078 0.000 1.008 40 Q CB 1.098 29.797 28.738 -0.063 0.000 1.148 40 Q HN 0.631 nan 8.270 nan 0.000 0.491 41 A N 0.361 123.162 122.820 -0.032 0.000 2.302 41 A HA 0.439 4.759 4.320 0.000 0.000 0.285 41 A C -0.962 176.625 177.584 0.005 0.000 1.105 41 A CA -0.311 51.743 52.037 0.028 0.000 0.816 41 A CB 0.255 19.288 19.000 0.056 0.000 1.067 41 A HN 0.178 nan 8.150 nan 0.000 0.489 42 Y N 0.701 120.976 120.300 -0.041 0.000 2.346 42 Y HA 0.415 4.965 4.550 0.000 0.000 0.330 42 Y C 0.745 176.644 175.900 -0.003 0.000 1.178 42 Y CA 0.857 58.931 58.100 -0.042 0.000 1.331 42 Y CB 0.938 39.361 38.460 -0.061 0.000 1.253 42 Y HN 0.659 nan 8.280 nan 0.000 0.529 43 K N 1.891 122.384 120.400 0.155 0.000 2.468 43 K HA 0.740 5.060 4.320 0.000 0.000 0.252 43 K C -2.168 174.542 176.600 0.182 0.000 0.932 43 K CA -0.646 55.738 56.287 0.161 0.000 0.794 43 K CB 1.557 34.132 32.500 0.125 0.000 1.241 43 K HN 0.467 nan 8.250 nan 0.000 0.428 44 V N 2.699 122.765 119.914 0.253 0.000 2.577 44 V HA 0.468 4.588 4.120 0.000 0.000 0.303 44 V C -0.555 175.793 176.094 0.425 0.000 1.042 44 V CA -0.730 61.731 62.300 0.268 0.000 0.872 44 V CB 1.715 33.645 31.823 0.178 0.000 0.998 44 V HN 0.985 nan 8.190 nan 0.000 0.423 45 T N 0.679 115.427 114.554 0.324 0.000 2.893 45 T HA 0.755 5.105 4.350 0.000 0.000 0.291 45 T C -0.842 174.031 174.700 0.288 0.000 1.028 45 T CA -0.726 61.574 62.100 0.333 0.000 0.995 45 T CB 1.758 70.756 68.868 0.217 0.000 1.051 45 T HN 0.871 nan 8.240 nan 0.000 0.470 46 C N 2.596 122.069 119.300 0.288 0.000 2.888 46 C HA 0.938 5.398 4.460 0.000 0.000 0.308 46 C C -0.997 174.074 174.990 0.135 0.000 1.213 46 C CA 0.144 59.295 59.018 0.221 0.000 1.461 46 C CB 0.814 28.727 27.740 0.288 0.000 1.934 46 C HN 1.519 nan 8.230 nan 0.000 0.474 47 S N 3.542 119.311 115.700 0.114 0.000 2.535 47 S HA 0.770 5.240 4.470 0.000 0.000 0.272 47 S C -1.570 173.010 174.600 -0.033 0.000 1.149 47 S CA -0.588 57.648 58.200 0.059 0.000 0.888 47 S CB 1.013 64.252 63.200 0.065 0.000 1.110 47 S HN 1.109 nan 8.310 nan 0.000 0.463 48 V N 2.278 122.113 119.914 -0.132 0.000 2.555 48 V HA 0.827 4.947 4.120 0.000 0.000 0.302 48 V C 0.054 176.027 176.094 -0.201 0.000 1.038 48 V CA -0.749 61.342 62.300 -0.348 0.000 0.887 48 V CB 1.599 33.095 31.823 -0.546 0.000 0.991 48 V HN 1.108 nan 8.190 nan 0.000 0.434 49 R N 2.719 123.104 120.500 -0.192 0.000 2.698 49 R HA 0.512 4.852 4.340 0.000 0.000 0.275 49 R C -0.854 175.383 176.300 -0.104 0.000 1.001 49 R CA -0.778 55.255 56.100 -0.111 0.000 0.896 49 R CB 1.936 32.198 30.300 -0.064 0.000 1.218 49 R HN 0.660 nan 8.270 nan 0.000 0.462 50 Q N 2.119 121.872 119.800 -0.078 0.000 3.027 50 Q HA 0.084 4.424 4.340 0.000 0.000 0.260 50 Q C 0.514 176.488 176.000 -0.043 0.000 1.379 50 Q CA 0.329 56.093 55.803 -0.065 0.000 1.038 50 Q CB 0.374 29.076 28.738 -0.059 0.000 1.578 50 Q HN 0.770 nan 8.270 nan 0.000 0.571 51 S N 0.112 115.790 115.700 -0.036 0.000 2.413 51 S HA -0.176 4.294 4.470 0.000 0.000 0.237 51 S C 0.950 175.544 174.600 -0.010 0.000 1.044 51 S CA 1.077 59.266 58.200 -0.018 0.000 1.024 51 S CB -0.168 63.028 63.200 -0.006 0.000 0.829 51 S HN 0.519 nan 8.310 nan 0.000 0.475 52 S N -1.533 114.159 115.700 -0.012 0.000 2.705 52 S HA 0.753 5.223 4.470 0.000 0.000 0.280 52 S C 0.809 175.401 174.600 -0.014 0.000 1.174 52 S CA -0.160 58.037 58.200 -0.005 0.000 0.823 52 S CB 0.784 63.989 63.200 0.008 0.000 1.162 52 S HN 0.573 nan 8.310 nan 0.000 0.487 53 A N 0.525 123.342 122.820 -0.005 0.000 1.933 53 A HA 0.044 4.364 4.320 0.000 0.000 0.218 53 A C 1.635 179.201 177.584 -0.029 0.000 1.175 53 A CA 1.473 53.503 52.037 -0.011 0.000 0.628 53 A CB -0.646 18.358 19.000 0.007 0.000 0.814 53 A HN 0.796 nan 8.150 nan 0.000 0.444 54 Q N -0.939 118.855 119.800 -0.010 0.000 2.155 54 Q HA 0.249 4.589 4.340 0.000 0.000 0.220 54 Q C -1.038 174.940 176.000 -0.036 0.000 0.819 54 Q CA -0.212 55.569 55.803 -0.036 0.000 1.032 54 Q CB 0.391 29.185 28.738 0.094 0.000 1.151 54 Q HN 0.693 nan 8.270 nan 0.000 0.487 55 N N 0.277 118.961 118.700 -0.027 0.000 2.284 55 N HA 0.494 5.234 4.740 0.000 0.000 0.289 55 N C -1.310 174.185 175.510 -0.025 0.000 1.179 55 N CA -0.724 52.321 53.050 -0.009 0.000 0.774 55 N CB 1.869 40.367 38.487 0.018 0.000 1.548 55 N HN -0.109 nan 8.380 nan 0.000 0.473 56 R N 0.944 121.438 120.500 -0.010 0.000 2.686 56 R HA 0.439 4.779 4.340 0.000 0.000 0.286 56 R C -1.170 175.131 176.300 0.001 0.000 0.969 56 R CA -0.801 55.276 56.100 -0.038 0.000 0.898 56 R CB 2.201 32.471 30.300 -0.051 0.000 1.183 56 R HN 0.363 nan 8.270 nan 0.000 0.456 57 K N 2.793 123.163 120.400 -0.050 0.000 2.463 57 K HA 0.312 4.632 4.320 0.000 0.000 0.255 57 K C -1.516 175.064 176.600 -0.032 0.000 0.942 57 K CA -0.574 55.724 56.287 0.018 0.000 0.814 57 K CB 1.047 33.557 32.500 0.018 0.000 1.122 57 K HN 0.435 nan 8.250 nan 0.000 0.425 58 Y N 1.339 121.647 120.300 0.013 0.000 2.323 58 Y HA 0.265 4.815 4.550 0.000 0.000 0.331 58 Y C 0.164 176.078 175.900 0.023 0.000 1.092 58 Y CA -0.232 57.878 58.100 0.017 0.000 1.150 58 Y CB 2.215 40.681 38.460 0.009 0.000 1.200 58 Y HN 0.392 nan 8.280 nan 0.000 0.472 59 T N 5.618 120.269 114.554 0.162 0.000 2.833 59 T HA 0.587 4.937 4.350 0.000 0.000 0.297 59 T C -0.473 174.305 174.700 0.131 0.000 1.015 59 T CA -0.477 61.694 62.100 0.119 0.000 0.963 59 T CB 0.083 69.000 68.868 0.081 0.000 0.955 59 T HN 0.356 nan 8.240 nan 0.000 0.449 60 I N 3.134 123.775 120.570 0.118 0.000 2.474 60 I HA 0.532 4.702 4.170 0.000 0.000 0.294 60 I C -0.107 176.074 176.117 0.106 0.000 1.005 60 I CA -0.883 60.484 61.300 0.111 0.000 1.113 60 I CB 1.935 39.980 38.000 0.075 0.000 1.289 60 I HN 0.275 nan 8.210 nan 0.000 0.436 61 K N 4.928 125.403 120.400 0.125 0.000 2.482 61 K HA 0.738 5.058 4.320 0.000 0.000 0.251 61 K C -1.577 175.108 176.600 0.141 0.000 0.936 61 K CA -0.699 55.669 56.287 0.136 0.000 0.791 61 K CB 3.099 35.690 32.500 0.151 0.000 1.213 61 K HN 0.241 nan 8.250 nan 0.000 0.428 62 V N 1.955 121.947 119.914 0.130 0.000 2.735 62 V HA 0.365 4.485 4.120 0.000 0.000 0.310 62 V C -0.778 175.364 176.094 0.079 0.000 1.061 62 V CA -0.839 61.528 62.300 0.112 0.000 0.913 62 V CB 2.013 33.892 31.823 0.094 0.000 1.005 62 V HN 0.735 nan 8.190 nan 0.000 0.428 63 E N 2.327 122.547 120.200 0.033 0.000 2.185 63 E HA 0.532 4.882 4.350 0.000 0.000 0.261 63 E C -1.506 174.986 176.600 -0.178 0.000 0.879 63 E CA -0.447 55.874 56.400 -0.132 0.000 0.756 63 E CB 2.355 31.983 29.700 -0.119 0.000 1.152 63 E HN 0.462 nan 8.360 nan 0.000 0.416 64 V N 5.947 125.721 119.914 -0.235 0.000 2.347 64 V HA 0.365 4.485 4.120 0.000 0.000 0.280 64 V C -2.036 173.802 176.094 -0.426 0.000 1.021 64 V CA -1.568 60.538 62.300 -0.324 0.000 0.847 64 V CB 1.049 32.829 31.823 -0.072 0.000 0.990 64 V HN 0.557 nan 8.190 nan 0.000 0.444 65 P HA 0.443 nan 4.420 nan 0.000 0.287 65 P C -1.334 175.591 177.300 -0.624 0.000 1.279 65 P CA -1.058 61.710 63.100 -0.552 0.000 0.867 65 P CB 2.099 33.504 31.700 -0.493 0.000 1.127 66 K N 2.321 122.242 120.400 -0.798 0.000 2.354 66 K HA 0.289 4.609 4.320 0.000 0.000 0.257 66 K C -0.394 175.860 176.600 -0.577 0.000 1.062 66 K CA -0.817 54.905 56.287 -0.941 0.000 0.971 66 K CB -0.687 30.614 32.500 -1.998 0.000 1.305 66 K HN 0.319 nan 8.250 nan 0.000 0.449 67 V N 1.668 121.362 119.914 -0.366 0.000 2.740 67 V HA 0.767 4.887 4.120 0.000 0.000 0.303 67 V C 0.151 176.131 176.094 -0.190 0.000 1.054 67 V CA -0.093 62.067 62.300 -0.234 0.000 1.106 67 V CB 0.519 32.254 31.823 -0.148 0.000 0.957 67 V HN 0.781 nan 8.190 nan 0.000 0.486 68 A N 3.222 125.957 122.820 -0.143 0.000 2.599 68 A HA 0.816 5.136 4.320 0.000 0.000 0.290 68 A C -0.311 177.233 177.584 -0.066 0.000 1.101 68 A CA -0.524 51.453 52.037 -0.100 0.000 0.674 68 A CB 1.654 20.590 19.000 -0.105 0.000 1.277 68 A HN 0.943 nan 8.150 nan 0.000 0.419 69 T N 1.687 116.213 114.554 -0.045 0.000 2.912 69 T HA 0.461 4.811 4.350 0.000 0.000 0.326 69 T C -0.173 174.514 174.700 -0.022 0.000 1.080 69 T CA -0.092 61.989 62.100 -0.031 0.000 1.000 69 T CB 0.751 69.604 68.868 -0.024 0.000 1.008 69 T HN 0.692 nan 8.240 nan 0.000 0.473 70 Q N 1.776 121.564 119.800 -0.020 0.000 2.317 70 Q HA 0.408 4.748 4.340 0.000 0.000 0.229 70 Q C -0.447 175.549 176.000 -0.007 0.000 0.984 70 Q CA -0.306 55.491 55.803 -0.010 0.000 0.911 70 Q CB 0.738 29.472 28.738 -0.008 0.000 1.217 70 Q HN 0.455 nan 8.270 nan 0.000 0.501 71 T N 2.359 116.911 114.554 -0.002 0.000 3.444 71 T HA 0.268 4.618 4.350 0.000 0.000 0.265 71 T C -0.803 173.897 174.700 0.001 0.000 1.537 71 T CA -0.430 61.669 62.100 -0.001 0.000 1.530 71 T CB 0.075 68.943 68.868 -0.001 0.000 0.958 71 T HN 0.375 nan 8.240 nan 0.000 0.684 72 V N 1.238 121.153 119.914 0.001 0.000 2.655 72 V HA 0.388 4.508 4.120 0.000 0.000 0.300 72 V C 1.586 177.681 176.094 0.003 0.000 1.044 72 V CA 0.156 62.458 62.300 0.003 0.000 1.095 72 V CB 0.297 32.122 31.823 0.003 0.000 0.952 72 V HN 0.925 nan 8.190 nan 0.000 0.485 73 G N 3.534 112.336 108.800 0.003 0.000 2.379 73 G HA2 -0.009 3.951 3.960 0.000 0.000 0.297 73 G HA3 -0.009 3.951 3.960 0.000 0.000 0.297 73 G C 1.065 175.966 174.900 0.002 0.000 1.004 73 G CA 0.551 45.653 45.100 0.003 0.000 0.921 73 G HN 2.429 nan 8.290 nan 0.000 0.511 74 G N -3.155 105.646 108.800 0.002 0.000 2.225 74 G HA2 0.041 4.001 3.960 0.000 0.000 0.267 74 G HA3 0.041 4.001 3.960 0.000 0.000 0.267 74 G C 0.211 175.111 174.900 0.000 0.000 1.024 74 G CA 0.673 45.773 45.100 0.001 0.000 0.784 74 G HN 1.699 nan 8.290 nan 0.000 0.507 75 V N -0.680 119.234 119.914 -0.000 0.000 2.760 75 V HA 0.436 4.556 4.120 0.000 0.000 0.309 75 V C 0.134 176.227 176.094 -0.002 0.000 1.077 75 V CA -1.148 61.151 62.300 -0.001 0.000 0.910 75 V CB 2.095 33.917 31.823 -0.001 0.000 1.008 75 V HN 0.355 nan 8.190 nan 0.000 0.424 76 E N 3.736 123.934 120.200 -0.004 0.000 2.259 76 E HA 0.568 4.918 4.350 0.000 0.000 0.281 76 E C -1.252 175.343 176.600 -0.007 0.000 1.037 76 E CA -0.159 56.237 56.400 -0.006 0.000 0.854 76 E CB 1.120 30.816 29.700 -0.007 0.000 1.051 76 E HN 0.413 nan 8.360 nan 0.000 0.409 77 L N 5.395 126.612 121.223 -0.009 0.000 2.408 77 L HA 0.441 4.781 4.340 0.000 0.000 0.268 77 L C -2.309 174.551 176.870 -0.017 0.000 0.986 77 L CA -2.403 52.431 54.840 -0.011 0.000 0.820 77 L CB 2.212 44.266 42.059 -0.008 0.000 1.303 77 L HN 0.387 nan 8.230 nan 0.000 0.411 78 P HA 0.182 nan 4.420 nan 0.000 0.281 78 P C -0.809 176.472 177.300 -0.033 0.000 1.286 78 P CA 0.062 63.146 63.100 -0.027 0.000 0.772 78 P CB 2.240 33.926 31.700 -0.023 0.000 0.862 79 V N 2.942 122.829 119.914 -0.046 0.000 3.084 79 V HA 0.839 4.959 4.120 0.000 0.000 0.311 79 V C -1.387 174.653 176.094 -0.089 0.000 1.311 79 V CA -1.102 61.167 62.300 -0.052 0.000 1.062 79 V CB 2.291 34.093 31.823 -0.034 0.000 1.113 79 V HN 0.596 nan 8.190 nan 0.000 0.468 80 A N 0.492 123.255 122.820 -0.095 0.000 2.319 80 A HA 0.810 5.130 4.320 0.000 0.000 0.310 80 A C 0.705 178.201 177.584 -0.147 0.000 1.152 80 A CA 0.206 52.145 52.037 -0.163 0.000 0.783 80 A CB 1.334 20.237 19.000 -0.162 0.000 1.184 80 A HN 1.721 nan 8.150 nan 0.000 0.474 81 A N 3.047 125.718 122.820 -0.248 0.000 1.883 81 A HA 0.210 4.530 4.320 0.000 0.000 0.217 81 A C 0.853 178.438 177.584 0.002 0.000 1.186 81 A CA 1.719 53.657 52.037 -0.164 0.000 0.624 81 A CB -0.351 18.471 19.000 -0.295 0.000 0.822 81 A HN 1.448 nan 8.150 nan 0.000 0.444 82 W N -3.746 117.533 121.300 -0.035 0.000 2.989 82 W HA 0.724 5.384 4.660 0.000 0.000 0.344 82 W C -1.136 175.332 176.519 -0.084 0.000 1.233 82 W CA -1.155 56.173 57.345 -0.028 0.000 1.187 82 W CB 0.509 29.963 29.460 -0.009 0.000 1.443 82 W HN -0.085 nan 8.180 nan 0.000 0.573 83 R N 1.055 121.753 120.500 0.329 0.000 2.686 83 R HA 0.522 4.862 4.340 0.000 0.000 0.283 83 R C -0.783 175.500 176.300 -0.028 0.000 0.978 83 R CA -0.720 55.371 56.100 -0.014 0.000 0.897 83 R CB 2.618 32.712 30.300 -0.344 0.000 1.192 83 R HN 0.424 nan 8.270 nan 0.000 0.457 84 S N 1.864 117.488 115.700 -0.127 0.000 2.475 84 S HA 0.521 4.991 4.470 0.000 0.000 0.298 84 S C -1.401 173.019 174.600 -0.300 0.000 1.119 84 S CA -0.468 57.702 58.200 -0.051 0.000 1.085 84 S CB 0.470 63.731 63.200 0.101 0.000 1.028 84 S HN 0.407 nan 8.310 nan 0.000 0.489 85 Y N 3.545 123.889 120.300 0.074 0.000 2.341 85 Y HA 0.575 5.125 4.550 0.000 0.000 0.338 85 Y C -0.248 175.684 175.900 0.053 0.000 0.965 85 Y CA -0.997 57.140 58.100 0.061 0.000 1.108 85 Y CB 1.417 39.909 38.460 0.053 0.000 1.180 85 Y HN 0.546 nan 8.280 nan 0.000 0.458 86 L N 3.833 125.162 121.223 0.177 0.000 2.296 86 L HA 0.561 4.901 4.340 0.000 0.000 0.286 86 L C -1.181 175.767 176.870 0.129 0.000 1.023 86 L CA -0.526 54.389 54.840 0.125 0.000 0.812 86 L CB 1.193 43.305 42.059 0.088 0.000 1.223 86 L HN 0.708 nan 8.230 nan 0.000 0.421 87 N N 5.287 124.048 118.700 0.103 0.000 2.504 87 N HA 0.658 5.398 4.740 0.000 0.000 0.280 87 N C -1.189 174.361 175.510 0.067 0.000 1.052 87 N CA -0.479 52.624 53.050 0.089 0.000 0.887 87 N CB 1.064 39.599 38.487 0.079 0.000 1.323 87 N HN 0.718 nan 8.380 nan 0.000 0.509 88 M N 0.292 119.931 119.600 0.065 0.000 2.464 88 M HA 0.621 5.101 4.480 0.000 0.000 0.308 88 M C -1.380 174.957 176.300 0.063 0.000 1.127 88 M CA -0.610 54.721 55.300 0.053 0.000 0.913 88 M CB 2.426 35.049 32.600 0.038 0.000 1.689 88 M HN 0.142 nan 8.290 nan 0.000 0.445 89 E N 2.884 123.118 120.200 0.058 0.000 2.224 89 E HA 0.575 4.925 4.350 0.000 0.000 0.265 89 E C -1.848 174.794 176.600 0.070 0.000 0.878 89 E CA -0.957 55.486 56.400 0.072 0.000 0.759 89 E CB 3.136 32.872 29.700 0.059 0.000 1.164 89 E HN 0.650 nan 8.360 nan 0.000 0.414 90 L N 2.389 123.674 121.223 0.103 0.000 2.319 90 L HA 0.370 4.710 4.340 0.000 0.000 0.281 90 L C -0.928 176.023 176.870 0.134 0.000 1.005 90 L CA -0.098 54.797 54.840 0.091 0.000 0.828 90 L CB 1.721 43.807 42.059 0.046 0.000 1.227 90 L HN 0.370 nan 8.230 nan 0.000 0.415 91 T N 6.805 121.413 114.554 0.091 0.000 2.743 91 T HA 0.601 4.951 4.350 0.000 0.000 0.292 91 T C -0.041 174.710 174.700 0.086 0.000 0.972 91 T CA -0.007 62.146 62.100 0.089 0.000 0.967 91 T CB 0.316 69.220 68.868 0.061 0.000 0.926 91 T HN 0.411 nan 8.240 nan 0.000 0.459 92 I N 6.235 126.868 120.570 0.105 0.000 2.433 92 I HA 0.370 4.540 4.170 0.000 0.000 0.292 92 I C -2.105 174.055 176.117 0.072 0.000 1.001 92 I CA -2.845 58.510 61.300 0.092 0.000 1.119 92 I CB 2.444 40.515 38.000 0.118 0.000 1.289 92 I HN 0.330 nan 8.210 nan 0.000 0.438 93 P HA 0.123 nan 4.420 nan 0.000 0.271 93 P C 0.894 178.191 177.300 -0.005 0.000 1.218 93 P CA -0.174 62.981 63.100 0.091 0.000 0.780 93 P CB 1.017 32.848 31.700 0.219 0.000 0.901 94 I N -2.300 118.147 120.570 -0.204 0.000 2.916 94 I HA -0.138 4.032 4.170 0.000 0.000 0.267 94 I C 1.094 176.979 176.117 -0.388 0.000 1.263 94 I CA 1.203 62.297 61.300 -0.343 0.000 1.471 94 I CB -0.951 36.757 38.000 -0.486 0.000 1.089 94 I HN 0.007 nan 8.210 nan 0.000 0.468 95 F N 2.340 122.300 119.950 0.018 0.000 2.780 95 F HA 0.374 4.901 4.527 0.000 0.000 0.299 95 F C 1.820 177.629 175.800 0.015 0.000 1.146 95 F CA -0.008 58.001 58.000 0.014 0.000 1.428 95 F CB -0.406 38.601 39.000 0.011 0.000 1.115 95 F HN 0.020 nan 8.300 nan 0.000 0.583 96 A N 1.153 124.054 122.820 0.135 0.000 2.454 96 A HA 0.388 4.708 4.320 0.000 0.000 0.260 96 A C 0.769 178.388 177.584 0.060 0.000 1.106 96 A CA -0.096 51.996 52.037 0.092 0.000 0.780 96 A CB -0.315 18.727 19.000 0.071 0.000 1.044 96 A HN 0.296 nan 8.150 nan 0.000 0.498 97 T N 0.747 115.334 114.554 0.054 0.000 2.770 97 T HA 0.188 4.538 4.350 0.000 0.000 0.281 97 T C 1.018 175.733 174.700 0.026 0.000 0.981 97 T CA -0.142 61.980 62.100 0.038 0.000 0.955 97 T CB 0.319 69.209 68.868 0.036 0.000 1.060 97 T HN 0.479 nan 8.240 nan 0.000 0.531 98 N N 0.665 119.376 118.700 0.020 0.000 2.166 98 N HA -0.093 4.647 4.740 0.000 0.000 0.186 98 N C 2.193 177.707 175.510 0.006 0.000 1.019 98 N CA 1.658 54.715 53.050 0.012 0.000 0.856 98 N CB -0.618 37.875 38.487 0.011 0.000 0.993 98 N HN 0.789 nan 8.380 nan 0.000 0.426 99 S N -0.317 115.388 115.700 0.008 0.000 2.428 99 S HA -0.025 4.445 4.470 0.000 0.000 0.230 99 S C 1.302 175.904 174.600 0.004 0.000 1.014 99 S CA 0.783 58.985 58.200 0.004 0.000 0.957 99 S CB -0.061 63.142 63.200 0.006 0.000 0.784 99 S HN 0.126 nan 8.310 nan 0.000 0.499 100 D N 1.211 121.618 120.400 0.011 0.000 2.149 100 D HA 0.044 4.684 4.640 0.000 0.000 0.201 100 D C 1.879 178.181 176.300 0.003 0.000 0.972 100 D CA 0.823 54.831 54.000 0.014 0.000 0.835 100 D CB -0.483 40.335 40.800 0.030 0.000 0.966 100 D HN 0.446 nan 8.370 nan 0.000 0.476 101 C N 0.797 120.097 119.300 -0.000 0.000 2.450 101 C HA -0.002 4.458 4.460 0.000 0.000 0.279 101 C C 2.503 177.471 174.990 -0.036 0.000 1.335 101 C CA 0.125 59.131 59.018 -0.019 0.000 1.749 101 C CB -0.609 27.121 27.740 -0.016 0.000 1.963 101 C HN 0.388 nan 8.230 nan 0.000 0.501 102 E N 0.458 120.642 120.200 -0.027 0.000 2.153 102 E HA -0.196 4.154 4.350 0.000 0.000 0.194 102 E C 1.921 178.502 176.600 -0.032 0.000 0.988 102 E CA 0.790 57.170 56.400 -0.032 0.000 0.811 102 E CB -0.163 29.524 29.700 -0.022 0.000 0.746 102 E HN 0.433 nan 8.360 nan 0.000 0.466 103 L N 0.734 121.944 121.223 -0.023 0.000 2.141 103 L HA -0.125 4.215 4.340 0.000 0.000 0.209 103 L C 1.913 178.767 176.870 -0.026 0.000 1.094 103 L CA 1.369 56.197 54.840 -0.020 0.000 0.763 103 L CB -0.090 41.963 42.059 -0.010 0.000 0.908 103 L HN 0.139 nan 8.230 nan 0.000 0.437 104 I N -2.294 118.256 120.570 -0.033 0.000 2.286 104 I HA -0.220 3.950 4.170 0.000 0.000 0.245 104 I C 2.250 178.333 176.117 -0.058 0.000 1.104 104 I CA 0.681 61.955 61.300 -0.042 0.000 1.397 104 I CB -0.333 37.637 38.000 -0.050 0.000 1.072 104 I HN -0.017 nan 8.210 nan 0.000 0.417 105 V N 1.140 121.012 119.914 -0.070 0.000 2.343 105 V HA -0.282 3.838 4.120 0.000 0.000 0.247 105 V C 2.410 178.467 176.094 -0.062 0.000 1.051 105 V CA 1.863 64.115 62.300 -0.081 0.000 1.036 105 V CB -0.685 31.085 31.823 -0.089 0.000 0.654 105 V HN 0.384 nan 8.190 nan 0.000 0.451 106 K N 0.179 120.551 120.400 -0.048 0.000 2.097 106 K HA -0.085 4.235 4.320 0.000 0.000 0.206 106 K C 2.289 178.869 176.600 -0.034 0.000 1.049 106 K CA 1.355 57.619 56.287 -0.038 0.000 0.933 106 K CB -0.389 32.093 32.500 -0.030 0.000 0.717 106 K HN 0.480 nan 8.250 nan 0.000 0.442 107 A N 1.231 124.032 122.820 -0.032 0.000 1.902 107 A HA -0.150 4.170 4.320 0.000 0.000 0.217 107 A C 2.100 179.666 177.584 -0.029 0.000 1.181 107 A CA 1.420 53.441 52.037 -0.027 0.000 0.623 107 A CB -0.417 18.570 19.000 -0.023 0.000 0.818 107 A HN 0.177 nan 8.150 nan 0.000 0.443 108 M N -0.970 118.607 119.600 -0.038 0.000 2.229 108 M HA -0.186 4.294 4.480 0.000 0.000 0.264 108 M C 2.355 178.633 176.300 -0.037 0.000 1.063 108 M CA 1.386 56.663 55.300 -0.039 0.000 1.114 108 M CB -0.384 32.183 32.600 -0.054 0.000 1.387 108 M HN 0.511 nan 8.290 nan 0.000 0.420 109 Q N -0.219 119.556 119.800 -0.040 0.000 2.083 109 Q HA -0.053 4.287 4.340 0.000 0.000 0.198 109 Q C 2.271 178.255 176.000 -0.028 0.000 0.969 109 Q CA 1.374 57.154 55.803 -0.037 0.000 0.838 109 Q CB -0.337 28.376 28.738 -0.040 0.000 0.900 109 Q HN 0.649 nan 8.270 nan 0.000 0.436 110 G N 1.165 109.950 108.800 -0.026 0.000 2.422 110 G HA2 -0.238 3.722 3.960 0.000 0.000 0.218 110 G HA3 -0.238 3.722 3.960 0.000 0.000 0.218 110 G C 1.414 176.303 174.900 -0.019 0.000 1.140 110 G CA 0.471 45.559 45.100 -0.021 0.000 0.775 110 G HN 0.227 nan 8.290 nan 0.000 0.545 111 L N 0.185 121.396 121.223 -0.019 0.000 2.042 111 L HA 0.092 4.432 4.340 0.000 0.000 0.210 111 L C 2.226 179.087 176.870 -0.014 0.000 1.076 111 L CA 1.544 56.375 54.840 -0.016 0.000 0.749 111 L CB -0.150 41.899 42.059 -0.015 0.000 0.893 111 L HN 0.191 nan 8.230 nan 0.000 0.432 112 L N -0.664 120.550 121.223 -0.015 0.000 2.628 112 L HA 0.112 4.452 4.340 0.000 0.000 0.229 112 L C 0.862 177.725 176.870 -0.011 0.000 1.137 112 L CA -0.217 54.617 54.840 -0.010 0.000 0.909 112 L CB -0.466 41.587 42.059 -0.010 0.000 1.137 112 L HN 0.118 nan 8.230 nan 0.000 0.470 113 K N 1.423 121.815 120.400 -0.014 0.000 2.448 113 K HA -0.009 4.311 4.320 0.000 0.000 0.278 113 K C -0.225 176.369 176.600 -0.011 0.000 1.009 113 K CA -0.434 55.845 56.287 -0.013 0.000 0.995 113 K CB 0.569 33.060 32.500 -0.015 0.000 0.917 113 K HN -0.026 nan 8.250 nan 0.000 0.481 114 D N 2.606 123.001 120.400 -0.009 0.000 2.533 114 D HA -0.005 4.635 4.640 0.000 0.000 0.236 114 D C 1.101 177.395 176.300 -0.010 0.000 1.137 114 D CA 1.829 55.824 54.000 -0.007 0.000 0.867 114 D CB 0.848 41.645 40.800 -0.005 0.000 1.170 114 D HN 0.880 nan 8.370 nan 0.000 0.474 115 G N 2.670 111.463 108.800 -0.011 0.000 2.258 115 G HA2 -0.266 3.694 3.960 0.000 0.000 0.233 115 G HA3 -0.266 3.694 3.960 0.000 0.000 0.233 115 G C 0.569 175.456 174.900 -0.021 0.000 1.006 115 G CA -0.281 44.810 45.100 -0.015 0.000 0.620 115 G HN 0.513 nan 8.290 nan 0.000 0.511 116 N N 1.755 120.443 118.700 -0.020 0.000 2.467 116 N HA 0.416 5.156 4.740 0.000 0.000 0.262 116 N C -0.955 174.537 175.510 -0.030 0.000 1.234 116 N CA -1.150 51.886 53.050 -0.024 0.000 0.952 116 N CB 0.846 39.321 38.487 -0.020 0.000 1.158 116 N HN 0.034 nan 8.380 nan 0.000 0.463 117 P HA -0.208 nan 4.420 nan 0.000 0.214 117 P C 1.408 178.686 177.300 -0.038 0.000 1.164 117 P CA 1.478 64.547 63.100 -0.050 0.000 0.942 117 P CB 0.174 31.843 31.700 -0.051 0.000 0.791 118 I N -0.314 120.241 120.570 -0.025 0.000 2.091 118 I HA -0.189 3.981 4.170 0.000 0.000 0.239 118 I C -0.384 175.729 176.117 -0.006 0.000 1.061 118 I CA 2.164 63.456 61.300 -0.013 0.000 1.317 118 I CB -2.150 35.846 38.000 -0.007 0.000 1.031 118 I HN 0.130 nan 8.210 nan 0.000 0.401 119 P HA -0.091 nan 4.420 nan 0.000 0.220 119 P C 1.559 178.859 177.300 0.001 0.000 1.148 119 P CA 1.414 64.514 63.100 0.001 0.000 0.803 119 P CB 0.008 31.708 31.700 -0.001 0.000 0.782 120 S N 0.326 116.021 115.700 -0.009 0.000 2.368 120 S HA -0.027 4.443 4.470 0.000 0.000 0.224 120 S C 2.241 176.840 174.600 -0.001 0.000 1.029 120 S CA 1.224 59.418 58.200 -0.010 0.000 0.988 120 S CB -0.845 62.338 63.200 -0.028 0.000 0.838 120 S HN 0.200 nan 8.310 nan 0.000 0.462 121 A N 1.716 124.533 122.820 -0.005 0.000 1.873 121 A HA -0.008 4.312 4.320 0.000 0.000 0.215 121 A C 2.068 179.668 177.584 0.026 0.000 1.186 121 A CA 1.135 53.181 52.037 0.016 0.000 0.616 121 A CB -0.762 18.246 19.000 0.013 0.000 0.823 121 A HN 0.457 nan 8.150 nan 0.000 0.442 122 I N -0.055 120.527 120.570 0.019 0.000 2.163 122 I HA -0.301 3.869 4.170 0.000 0.000 0.243 122 I C 2.852 178.983 176.117 0.024 0.000 1.085 122 I CA 1.237 62.550 61.300 0.021 0.000 1.347 122 I CB -0.336 37.676 38.000 0.021 0.000 1.044 122 I HN 0.349 nan 8.210 nan 0.000 0.408 123 A N 0.329 123.163 122.820 0.023 0.000 2.121 123 A HA 0.101 4.421 4.320 0.000 0.000 0.218 123 A C 2.145 179.745 177.584 0.028 0.000 1.154 123 A CA 1.505 53.558 52.037 0.026 0.000 0.679 123 A CB -0.453 18.561 19.000 0.022 0.000 0.795 123 A HN 0.449 nan 8.150 nan 0.000 0.458 124 A N -1.260 121.578 122.820 0.030 0.000 2.430 124 A HA 0.332 4.652 4.320 0.000 0.000 0.243 124 A C 0.617 178.223 177.584 0.037 0.000 1.254 124 A CA 0.042 52.101 52.037 0.037 0.000 0.914 124 A CB -0.253 18.776 19.000 0.047 0.000 0.998 124 A HN 0.381 nan 8.150 nan 0.000 0.515 125 N N 0.533 119.250 118.700 0.029 0.000 2.738 125 N HA -0.152 4.588 4.740 0.000 0.000 0.249 125 N C -0.008 175.521 175.510 0.031 0.000 1.047 125 N CA 1.226 54.287 53.050 0.019 0.000 0.707 125 N CB -1.197 37.294 38.487 0.007 0.000 0.937 125 N HN 0.897 nan 8.380 nan 0.000 0.545 126 S N -2.498 113.235 115.700 0.055 0.000 2.794 126 S HA 0.877 5.347 4.470 0.000 0.000 0.299 126 S C 0.429 175.089 174.600 0.099 0.000 1.179 126 S CA -0.140 58.112 58.200 0.087 0.000 0.838 126 S CB 2.265 65.563 63.200 0.163 0.000 1.206 126 S HN 0.219 nan 8.310 nan 0.000 0.523 127 G N -0.350 108.537 108.800 0.146 0.000 2.583 127 G HA2 0.606 4.566 3.960 0.000 0.000 0.280 127 G HA3 0.606 4.566 3.960 0.000 0.000 0.280 127 G C -0.786 174.227 174.900 0.188 0.000 1.376 127 G CA -0.894 44.288 45.100 0.136 0.000 1.043 127 G HN 0.623 nan 8.290 nan 0.000 0.538 128 I N 0.912 121.559 120.570 0.127 0.000 2.331 128 I HA 0.430 4.600 4.170 0.000 0.000 0.292 128 I C -0.450 175.746 176.117 0.132 0.000 0.998 128 I CA -0.471 60.857 61.300 0.046 0.000 1.267 128 I CB 0.294 38.297 38.000 0.006 0.000 1.386 128 I HN 0.650 nan 8.210 nan 0.000 0.476 129 Y N 0.000 120.299 120.300 -0.001 0.000 2.660 129 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 129 Y CA 0.000 58.099 58.100 -0.001 0.000 1.940 129 Y CB 0.000 38.459 38.460 -0.002 0.000 1.050 129 Y HN 0.000 nan 8.280 nan 0.000 0.758