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 1mx6_1_B DATA FIRST_RESID 7 DATA SEQUENCE NELASAAARG DLEQLTSLLQ NNVNVNAQNG FGRTALQVMK LGNPEIARRL DATA SEQUENCE LLRGANPDLK DRTGFAVIHD AARAGFLDTL QTLLENQADV NIEDNEGNLP DATA SEQUENCE LHLAAKEGHL RVVEFLVKHT ASNVGHRNHK GDTACDLARL YGRNEVVSLM DATA SEQUENCE QANGAG 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 7 N HA 0.000 nan 4.740 nan 0.000 0.220 7 N C 0.000 175.515 175.510 0.009 0.000 1.280 7 N CA 0.000 53.056 53.050 0.010 0.000 0.885 7 N CB 0.000 38.492 38.487 0.008 0.000 1.341 8 E N 1.260 121.462 120.200 0.004 0.000 2.051 8 E HA -0.108 4.242 4.350 -0.000 0.000 0.192 8 E C 1.736 178.337 176.600 0.001 0.000 0.991 8 E CA 1.045 57.446 56.400 0.002 0.000 0.799 8 E CB 0.058 29.758 29.700 0.000 0.000 0.748 8 E HN 0.124 nan 8.360 nan 0.000 0.449 9 L N 0.936 122.159 121.223 0.001 0.000 2.056 9 L HA -0.061 4.279 4.340 -0.000 0.000 0.207 9 L C 2.251 179.121 176.870 -0.000 0.000 1.078 9 L CA 1.841 56.681 54.840 -0.001 0.000 0.749 9 L CB -0.634 41.425 42.059 -0.001 0.000 0.901 9 L HN 0.014 nan 8.230 nan 0.000 0.433 10 A N -0.624 122.199 122.820 0.006 0.000 1.851 10 A HA -0.263 4.057 4.320 -0.000 0.000 0.216 10 A C 2.490 180.078 177.584 0.007 0.000 1.195 10 A CA 2.565 54.608 52.037 0.010 0.000 0.622 10 A CB -1.370 17.645 19.000 0.023 0.000 0.831 10 A HN 0.642 nan 8.150 nan 0.000 0.444 11 S N 0.282 115.989 115.700 0.010 0.000 2.383 11 S HA -0.029 4.441 4.470 -0.000 0.000 0.229 11 S C 2.082 176.680 174.600 -0.002 0.000 1.030 11 S CA 1.553 59.757 58.200 0.007 0.000 1.002 11 S CB -0.792 62.415 63.200 0.011 0.000 0.829 11 S HN 0.991 nan 8.310 nan 0.000 0.467 12 A N 2.266 125.083 122.820 -0.004 0.000 1.877 12 A HA 0.260 4.580 4.320 -0.000 0.000 0.216 12 A C 2.578 180.152 177.584 -0.016 0.000 1.186 12 A CA 1.905 53.936 52.037 -0.009 0.000 0.620 12 A CB -1.522 17.473 19.000 -0.008 0.000 0.822 12 A HN 0.898 nan 8.150 nan 0.000 0.443 13 A N -0.256 122.554 122.820 -0.017 0.000 1.898 13 A HA 0.210 4.530 4.320 -0.000 0.000 0.216 13 A C 2.504 180.067 177.584 -0.035 0.000 1.181 13 A CA 1.956 53.977 52.037 -0.028 0.000 0.620 13 A CB -1.016 17.969 19.000 -0.025 0.000 0.819 13 A HN 1.070 nan 8.150 nan 0.000 0.442 14 A N 0.738 123.542 122.820 -0.027 0.000 1.940 14 A HA -0.185 4.135 4.320 -0.000 0.000 0.219 14 A C 2.142 179.705 177.584 -0.035 0.000 1.176 14 A CA 1.700 53.718 52.037 -0.031 0.000 0.631 14 A CB -0.439 18.551 19.000 -0.016 0.000 0.814 14 A HN 0.699 nan 8.150 nan 0.000 0.446 15 R N -1.398 119.086 120.500 -0.026 0.000 2.359 15 R HA 0.353 4.693 4.340 -0.000 0.000 0.231 15 R C 0.939 177.222 176.300 -0.028 0.000 0.913 15 R CA 0.657 56.743 56.100 -0.025 0.000 1.075 15 R CB -0.560 29.731 30.300 -0.015 0.000 1.087 15 R HN 0.805 nan 8.270 nan 0.000 0.515 16 G N 1.726 110.505 108.800 -0.034 0.000 2.176 16 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.252 16 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.252 16 G C -0.510 174.375 174.900 -0.025 0.000 1.024 16 G CA 0.376 45.455 45.100 -0.035 0.000 0.755 16 G HN 0.507 nan 8.290 nan 0.000 0.507 17 D N 0.303 120.691 120.400 -0.020 0.000 2.508 17 D HA 0.288 4.928 4.640 -0.000 0.000 0.224 17 D C 1.735 178.026 176.300 -0.016 0.000 1.171 17 D CA -0.551 53.440 54.000 -0.015 0.000 1.006 17 D CB 0.222 41.015 40.800 -0.012 0.000 1.073 17 D HN 0.162 nan 8.370 nan 0.000 0.513 18 L N 3.522 124.735 121.223 -0.017 0.000 2.042 18 L HA -0.134 4.206 4.340 -0.000 0.000 0.210 18 L C 1.994 178.856 176.870 -0.013 0.000 1.076 18 L CA 1.939 56.769 54.840 -0.016 0.000 0.749 18 L CB -0.382 41.667 42.059 -0.017 0.000 0.893 18 L HN 0.435 nan 8.230 nan 0.000 0.432 19 E N -1.141 119.053 120.200 -0.011 0.000 2.031 19 E HA -0.325 4.025 4.350 -0.000 0.000 0.193 19 E C 2.185 178.780 176.600 -0.008 0.000 0.994 19 E CA 1.369 57.764 56.400 -0.009 0.000 0.800 19 E CB -0.192 29.503 29.700 -0.008 0.000 0.752 19 E HN 0.629 nan 8.360 nan 0.000 0.447 20 Q N 0.662 120.458 119.800 -0.008 0.000 2.084 20 Q HA -0.176 4.164 4.340 -0.000 0.000 0.202 20 Q C 2.213 178.209 176.000 -0.007 0.000 0.978 20 Q CA 1.688 57.487 55.803 -0.007 0.000 0.844 20 Q CB -0.435 28.299 28.738 -0.006 0.000 0.898 20 Q HN 0.443 nan 8.270 nan 0.000 0.426 21 L N -0.150 121.067 121.223 -0.009 0.000 2.012 21 L HA -0.195 4.145 4.340 -0.000 0.000 0.210 21 L C 2.041 178.906 176.870 -0.009 0.000 1.073 21 L CA 2.352 57.186 54.840 -0.010 0.000 0.748 21 L CB -0.714 41.337 42.059 -0.014 0.000 0.891 21 L HN 0.302 nan 8.230 nan 0.000 0.431 22 T N -1.222 113.327 114.554 -0.009 0.000 2.821 22 T HA -0.113 4.237 4.350 -0.000 0.000 0.267 22 T C 1.974 176.670 174.700 -0.007 0.000 1.046 22 T CA 1.376 63.471 62.100 -0.009 0.000 1.139 22 T CB -0.203 68.659 68.868 -0.009 0.000 0.871 22 T HN 0.391 nan 8.240 nan 0.000 0.454 23 S N 1.440 117.137 115.700 -0.006 0.000 2.356 23 S HA -0.022 4.448 4.470 -0.000 0.000 0.223 23 S C 1.946 176.543 174.600 -0.005 0.000 1.032 23 S CA 0.631 58.828 58.200 -0.005 0.000 1.005 23 S CB -0.435 62.762 63.200 -0.005 0.000 0.867 23 S HN 0.156 nan 8.310 nan 0.000 0.449 24 L N 1.724 122.944 121.223 -0.005 0.000 2.013 24 L HA -0.057 4.283 4.340 -0.000 0.000 0.212 24 L C 2.158 179.026 176.870 -0.004 0.000 1.073 24 L CA 1.534 56.371 54.840 -0.004 0.000 0.753 24 L CB -1.322 40.734 42.059 -0.004 0.000 0.890 24 L HN 0.321 nan 8.230 nan 0.000 0.432 25 L N -1.401 119.819 121.223 -0.005 0.000 2.083 25 L HA -0.252 4.088 4.340 -0.000 0.000 0.209 25 L C 2.530 179.397 176.870 -0.004 0.000 1.083 25 L CA 1.042 55.879 54.840 -0.005 0.000 0.752 25 L CB -0.524 41.531 42.059 -0.006 0.000 0.899 25 L HN 0.392 nan 8.230 nan 0.000 0.433 26 Q N -0.167 119.631 119.800 -0.004 0.000 2.291 26 Q HA -0.148 4.192 4.340 -0.000 0.000 0.206 26 Q C 1.080 177.078 176.000 -0.003 0.000 0.976 26 Q CA 0.859 56.660 55.803 -0.004 0.000 0.875 26 Q CB -0.058 28.678 28.738 -0.004 0.000 0.927 26 Q HN 0.509 nan 8.270 nan 0.000 0.450 27 N N 0.736 119.434 118.700 -0.003 0.000 2.313 27 N HA 0.038 4.778 4.740 -0.000 0.000 0.207 27 N C -0.771 174.738 175.510 -0.003 0.000 1.141 27 N CA 0.126 53.174 53.050 -0.003 0.000 0.830 27 N CB 0.203 38.688 38.487 -0.003 0.000 1.008 27 N HN 0.267 nan 8.380 nan 0.000 0.481 28 N N -0.360 118.339 118.700 -0.003 0.000 2.758 28 N HA -0.169 4.571 4.740 -0.000 0.000 0.248 28 N C -0.265 175.244 175.510 -0.002 0.000 1.076 28 N CA 0.016 53.065 53.050 -0.002 0.000 0.696 28 N CB -1.114 37.372 38.487 -0.002 0.000 0.979 28 N HN 0.004 nan 8.380 nan 0.000 0.550 29 V N 0.730 120.643 119.914 -0.002 0.000 3.096 29 V HA 0.037 4.157 4.120 -0.000 0.000 0.306 29 V C 0.821 176.914 176.094 -0.002 0.000 1.088 29 V CA -0.183 62.116 62.300 -0.002 0.000 1.129 29 V CB 1.117 32.939 31.823 -0.002 0.000 1.014 29 V HN 0.363 nan 8.190 nan 0.000 0.486 30 N N 4.278 122.977 118.700 -0.001 0.000 2.406 30 N HA 0.060 4.800 4.740 -0.000 0.000 0.269 30 N C 0.702 176.212 175.510 0.000 0.000 1.210 30 N CA 0.381 53.431 53.050 -0.000 0.000 0.966 30 N CB 0.852 39.339 38.487 -0.000 0.000 1.293 30 N HN 0.488 nan 8.380 nan 0.000 0.491 31 V N 2.922 122.836 119.914 -0.000 0.000 2.490 31 V HA -0.160 3.960 4.120 -0.000 0.000 0.250 31 V C 1.455 177.550 176.094 0.002 0.000 1.061 31 V CA 1.316 63.616 62.300 -0.000 0.000 1.064 31 V CB -0.389 31.433 31.823 -0.001 0.000 0.670 31 V HN 0.688 nan 8.190 nan 0.000 0.461 32 N N 0.288 118.990 118.700 0.003 0.000 2.276 32 N HA 0.271 5.011 4.740 -0.000 0.000 0.212 32 N C 0.466 175.981 175.510 0.007 0.000 1.127 32 N CA 0.334 53.388 53.050 0.005 0.000 0.834 32 N CB 0.471 38.961 38.487 0.005 0.000 1.014 32 N HN 0.470 nan 8.380 nan 0.000 0.491 33 A N 0.849 123.673 122.820 0.006 0.000 2.462 33 A HA 0.131 4.451 4.320 -0.000 0.000 0.243 33 A C 0.356 177.947 177.584 0.011 0.000 1.076 33 A CA 0.129 52.170 52.037 0.006 0.000 0.773 33 A CB 0.434 19.437 19.000 0.004 0.000 1.010 33 A HN 0.241 nan 8.150 nan 0.000 0.493 34 Q N 1.383 121.190 119.800 0.012 0.000 2.256 34 Q HA 0.268 4.608 4.340 -0.000 0.000 0.257 34 Q C -0.100 175.911 176.000 0.018 0.000 0.936 34 Q CA -1.015 54.801 55.803 0.021 0.000 0.903 34 Q CB 1.505 30.257 28.738 0.023 0.000 1.263 34 Q HN 0.917 nan 8.270 nan 0.000 0.440 35 N N 0.603 119.323 118.700 0.033 0.000 2.374 35 N HA 0.066 4.806 4.740 -0.000 0.000 0.284 35 N C 1.086 176.589 175.510 -0.012 0.000 1.280 35 N CA 0.152 53.215 53.050 0.022 0.000 0.963 35 N CB -0.227 38.294 38.487 0.058 0.000 1.141 35 N HN 0.597 nan 8.380 nan 0.000 0.565 36 G N -1.303 107.448 108.800 -0.081 0.000 2.499 36 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.221 36 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.221 36 G C 0.536 175.235 174.900 -0.334 0.000 1.109 36 G CA 0.467 45.425 45.100 -0.237 0.000 0.749 36 G HN 0.475 nan 8.290 nan 0.000 0.568 37 F N 0.407 120.359 119.950 0.003 0.000 2.693 37 F HA 0.370 4.897 4.527 -0.000 0.000 0.303 37 F C 1.859 177.662 175.800 0.006 0.000 1.097 37 F CA -0.138 57.865 58.000 0.005 0.000 1.330 37 F CB 0.409 39.413 39.000 0.006 0.000 1.067 37 F HN 0.208 nan 8.300 nan 0.000 0.565 38 G N 0.956 109.825 108.800 0.116 0.000 2.147 38 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.244 38 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.244 38 G C 0.284 175.235 174.900 0.085 0.000 1.005 38 G CA -0.371 44.778 45.100 0.080 0.000 0.713 38 G HN 0.194 nan 8.290 nan 0.000 0.515 39 R N 0.411 120.972 120.500 0.102 0.000 2.589 39 R HA 0.630 4.970 4.340 -0.000 0.000 0.293 39 R C 0.812 177.144 176.300 0.054 0.000 0.963 39 R CA 0.179 56.325 56.100 0.077 0.000 0.905 39 R CB 1.351 31.702 30.300 0.085 0.000 1.144 39 R HN 0.444 nan 8.270 nan 0.000 0.459 40 T N -1.868 112.708 114.554 0.037 0.000 2.824 40 T HA 0.336 4.686 4.350 -0.000 0.000 0.277 40 T C 1.448 176.158 174.700 0.017 0.000 0.975 40 T CA -0.172 61.943 62.100 0.024 0.000 0.966 40 T CB 1.290 70.169 68.868 0.017 0.000 1.054 40 T HN 0.521 nan 8.240 nan 0.000 0.533 41 A N 0.189 123.015 122.820 0.009 0.000 1.933 41 A HA 0.029 4.349 4.320 -0.000 0.000 0.218 41 A C 2.152 179.730 177.584 -0.010 0.000 1.175 41 A CA 1.431 53.468 52.037 0.000 0.000 0.628 41 A CB -1.053 17.945 19.000 -0.003 0.000 0.814 41 A HN 0.779 nan 8.150 nan 0.000 0.444 42 L N -0.251 120.966 121.223 -0.009 0.000 2.141 42 L HA -0.152 4.188 4.340 -0.000 0.000 0.209 42 L C 2.410 179.268 176.870 -0.019 0.000 1.094 42 L CA 2.006 56.835 54.840 -0.018 0.000 0.763 42 L CB -0.511 41.541 42.059 -0.012 0.000 0.908 42 L HN 0.490 nan 8.230 nan 0.000 0.437 43 Q N -1.144 118.653 119.800 -0.004 0.000 2.123 43 Q HA -0.092 4.248 4.340 -0.000 0.000 0.199 43 Q C 2.008 178.000 176.000 -0.013 0.000 0.966 43 Q CA 1.732 57.536 55.803 0.002 0.000 0.845 43 Q CB -0.113 28.638 28.738 0.022 0.000 0.907 43 Q HN 0.616 nan 8.270 nan 0.000 0.439 44 V N -2.233 117.674 119.914 -0.012 0.000 3.608 44 V HA 0.120 4.240 4.120 -0.000 0.000 0.269 44 V C 1.017 177.085 176.094 -0.045 0.000 1.245 44 V CA -0.113 62.173 62.300 -0.023 0.000 1.138 44 V CB -0.567 31.254 31.823 -0.003 0.000 0.841 44 V HN 0.247 nan 8.190 nan 0.000 0.451 45 M N 2.388 121.957 119.600 -0.052 0.000 2.248 45 M HA 0.088 4.568 4.480 -0.000 0.000 0.343 45 M C 0.306 176.538 176.300 -0.113 0.000 1.243 45 M CA 0.419 55.675 55.300 -0.074 0.000 1.025 45 M CB 0.308 32.863 32.600 -0.076 0.000 1.759 45 M HN 0.421 nan 8.290 nan 0.000 0.452 46 K N 5.586 125.913 120.400 -0.122 0.000 2.339 46 K HA 0.303 4.623 4.320 -0.000 0.000 0.286 46 K C -0.934 175.502 176.600 -0.273 0.000 1.050 46 K CA -0.470 55.718 56.287 -0.166 0.000 0.956 46 K CB 0.498 32.926 32.500 -0.119 0.000 0.990 46 K HN 0.780 nan 8.250 nan 0.000 0.475 47 L N 2.963 123.910 121.223 -0.460 0.000 2.482 47 L HA 0.102 4.442 4.340 -0.000 0.000 0.273 47 L C 1.357 177.720 176.870 -0.846 0.000 1.228 47 L CA 1.063 55.394 54.840 -0.848 0.000 0.827 47 L CB 0.495 41.644 42.059 -1.517 0.000 1.099 47 L HN 1.130 nan 8.230 nan 0.000 0.494 48 G N 0.959 109.379 108.800 -0.633 0.000 2.159 48 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.227 48 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.227 48 G C 0.183 175.056 174.900 -0.045 0.000 0.986 48 G CA -0.366 44.702 45.100 -0.052 0.000 0.651 48 G HN 0.653 nan 8.290 nan 0.000 0.523 49 N N 0.982 119.615 118.700 -0.111 0.000 2.757 49 N HA 0.236 4.976 4.740 -0.000 0.000 0.296 49 N C -1.465 174.007 175.510 -0.063 0.000 1.874 49 N CA -0.679 52.328 53.050 -0.071 0.000 0.885 49 N CB 1.684 40.123 38.487 -0.080 0.000 1.242 49 N HN 0.212 nan 8.380 nan 0.000 0.488 50 P HA -0.179 nan 4.420 nan 0.000 0.217 50 P C 1.063 178.340 177.300 -0.038 0.000 1.148 50 P CA 1.262 64.337 63.100 -0.042 0.000 0.834 50 P CB 0.649 32.329 31.700 -0.033 0.000 0.783 51 E N -0.228 119.953 120.200 -0.033 0.000 2.110 51 E HA -0.093 4.257 4.350 -0.000 0.000 0.193 51 E C 2.276 178.858 176.600 -0.029 0.000 0.988 51 E CA 0.698 57.082 56.400 -0.028 0.000 0.804 51 E CB -0.605 29.081 29.700 -0.023 0.000 0.745 51 E HN 0.378 nan 8.360 nan 0.000 0.458 52 I N 0.720 121.269 120.570 -0.035 0.000 2.202 52 I HA -0.260 3.910 4.170 -0.000 0.000 0.242 52 I C 2.458 178.554 176.117 -0.035 0.000 1.091 52 I CA 1.009 62.288 61.300 -0.035 0.000 1.368 52 I CB -0.351 37.623 38.000 -0.044 0.000 1.058 52 I HN 0.004 nan 8.210 nan 0.000 0.410 53 A N 0.914 123.708 122.820 -0.043 0.000 1.883 53 A HA -0.274 4.046 4.320 -0.000 0.000 0.217 53 A C 2.439 180.006 177.584 -0.029 0.000 1.186 53 A CA 1.995 54.008 52.037 -0.040 0.000 0.624 53 A CB -0.741 18.229 19.000 -0.049 0.000 0.822 53 A HN 0.368 nan 8.150 nan 0.000 0.444 54 R N -0.355 120.128 120.500 -0.028 0.000 2.080 54 R HA -0.172 4.168 4.340 -0.000 0.000 0.236 54 R C 2.381 178.671 176.300 -0.017 0.000 1.137 54 R CA 1.881 57.968 56.100 -0.022 0.000 0.943 54 R CB -0.297 29.990 30.300 -0.022 0.000 0.846 54 R HN 0.544 nan 8.270 nan 0.000 0.431 55 R N 0.162 120.652 120.500 -0.018 0.000 2.092 55 R HA -0.073 4.267 4.340 -0.000 0.000 0.231 55 R C 2.444 178.737 176.300 -0.013 0.000 1.119 55 R CA 1.329 57.420 56.100 -0.014 0.000 0.970 55 R CB -0.308 29.983 30.300 -0.014 0.000 0.864 55 R HN 0.291 nan 8.270 nan 0.000 0.440 56 L N 0.510 121.724 121.223 -0.015 0.000 2.056 56 L HA -0.160 4.180 4.340 -0.000 0.000 0.207 56 L C 2.312 179.176 176.870 -0.010 0.000 1.078 56 L CA 1.119 55.952 54.840 -0.012 0.000 0.749 56 L CB -0.332 41.718 42.059 -0.015 0.000 0.901 56 L HN 0.175 nan 8.230 nan 0.000 0.433 57 L N -0.798 120.418 121.223 -0.011 0.000 2.056 57 L HA -0.230 4.110 4.340 -0.000 0.000 0.207 57 L C 2.545 179.412 176.870 -0.005 0.000 1.078 57 L CA 0.743 55.579 54.840 -0.008 0.000 0.749 57 L CB -0.515 41.539 42.059 -0.009 0.000 0.901 57 L HN 0.242 nan 8.230 nan 0.000 0.433 58 L N -0.127 121.092 121.223 -0.006 0.000 2.042 58 L HA -0.180 4.160 4.340 -0.000 0.000 0.210 58 L C 2.288 179.156 176.870 -0.004 0.000 1.076 58 L CA 1.797 56.634 54.840 -0.005 0.000 0.749 58 L CB -0.485 41.571 42.059 -0.006 0.000 0.893 58 L HN 0.117 nan 8.230 nan 0.000 0.432 59 R N -0.041 120.456 120.500 -0.005 0.000 2.363 59 R HA 0.273 4.613 4.340 -0.000 0.000 0.236 59 R C 0.991 177.289 176.300 -0.003 0.000 0.966 59 R CA 0.695 56.793 56.100 -0.004 0.000 1.100 59 R CB -0.317 29.980 30.300 -0.005 0.000 1.125 59 R HN 0.625 nan 8.270 nan 0.000 0.514 60 G N -0.040 108.758 108.800 -0.002 0.000 2.154 60 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.186 60 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.186 60 G C 0.206 175.106 174.900 -0.000 0.000 1.000 60 G CA -0.086 45.013 45.100 -0.001 0.000 0.664 60 G HN 0.483 nan 8.290 nan 0.000 0.513 61 A N 0.315 123.134 122.820 -0.002 0.000 2.440 61 A HA 0.553 4.873 4.320 -0.000 0.000 0.251 61 A C 0.504 178.088 177.584 0.000 0.000 1.089 61 A CA -0.139 51.897 52.037 -0.001 0.000 0.779 61 A CB 0.213 19.210 19.000 -0.004 0.000 1.022 61 A HN 0.347 nan 8.150 nan 0.000 0.492 62 N N 3.676 122.378 118.700 0.003 0.000 2.405 62 N HA 0.184 4.924 4.740 -0.000 0.000 0.260 62 N C -1.970 173.542 175.510 0.004 0.000 1.152 62 N CA -1.083 51.969 53.050 0.004 0.000 0.948 62 N CB 1.191 39.682 38.487 0.007 0.000 1.111 62 N HN 0.378 nan 8.380 nan 0.000 0.485 63 P HA -0.016 nan 4.420 nan 0.000 0.217 63 P C 0.231 177.530 177.300 -0.002 0.000 1.151 63 P CA 0.985 64.084 63.100 -0.003 0.000 0.828 63 P CB 0.438 32.135 31.700 -0.005 0.000 0.788 64 D N -0.730 119.670 120.400 0.001 0.000 2.336 64 D HA 0.061 4.701 4.640 -0.000 0.000 0.229 64 D C 0.623 176.934 176.300 0.018 0.000 1.061 64 D CA 0.147 54.148 54.000 0.002 0.000 0.875 64 D CB -0.340 40.460 40.800 0.000 0.000 0.904 64 D HN 0.217 nan 8.370 nan 0.000 0.525 65 L N 0.956 122.193 121.223 0.023 0.000 2.490 65 L HA 0.063 4.403 4.340 -0.000 0.000 0.274 65 L C 0.888 177.790 176.870 0.053 0.000 1.201 65 L CA 0.491 55.351 54.840 0.033 0.000 0.869 65 L CB 0.534 42.611 42.059 0.029 0.000 1.123 65 L HN -0.323 nan 8.230 nan 0.000 0.484 66 K N 1.742 122.176 120.400 0.056 0.000 2.164 66 K HA 0.253 4.573 4.320 -0.000 0.000 0.258 66 K C -0.631 176.008 176.600 0.065 0.000 0.951 66 K CA -0.875 55.458 56.287 0.076 0.000 0.844 66 K CB 1.497 34.030 32.500 0.055 0.000 1.099 66 K HN 0.541 nan 8.250 nan 0.000 0.435 67 D N 0.761 121.214 120.400 0.089 0.000 2.447 67 D HA -0.014 4.626 4.640 -0.000 0.000 0.265 67 D C 0.933 177.258 176.300 0.042 0.000 1.250 67 D CA -0.404 53.641 54.000 0.075 0.000 1.046 67 D CB 0.483 41.346 40.800 0.106 0.000 1.095 67 D HN 0.514 nan 8.370 nan 0.000 0.555 68 R N -1.308 119.216 120.500 0.039 0.000 2.316 68 R HA -0.040 4.300 4.340 -0.000 0.000 0.202 68 R C 0.466 176.760 176.300 -0.010 0.000 1.029 68 R CA 0.779 56.889 56.100 0.017 0.000 1.018 68 R CB -0.798 29.519 30.300 0.029 0.000 0.888 68 R HN 0.383 nan 8.270 nan 0.000 0.471 69 T N 0.019 114.571 114.554 -0.004 0.000 3.107 69 T HA 0.195 4.545 4.350 -0.000 0.000 0.249 69 T C 1.062 175.577 174.700 -0.308 0.000 1.096 69 T CA 0.692 62.752 62.100 -0.067 0.000 1.012 69 T CB 0.576 69.507 68.868 0.104 0.000 0.977 69 T HN 0.631 nan 8.240 nan 0.000 0.527 70 G N 1.246 109.910 108.800 -0.226 0.000 2.157 70 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.239 70 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.239 70 G C -0.105 174.582 174.900 -0.356 0.000 0.982 70 G CA -0.575 44.339 45.100 -0.309 0.000 0.650 70 G HN 0.448 nan 8.290 nan 0.000 0.527 71 F N 1.234 121.201 119.950 0.029 0.000 2.397 71 F HA 0.793 5.321 4.527 0.000 0.000 0.331 71 F C 0.712 176.622 175.800 0.185 0.000 1.090 71 F CA -0.448 57.623 58.000 0.119 0.000 1.065 71 F CB 1.735 40.773 39.000 0.062 0.000 1.184 71 F HN 0.294 nan 8.300 nan 0.000 0.499 72 A N 1.605 124.747 122.820 0.537 0.000 2.281 72 A HA 0.586 4.906 4.320 -0.000 0.000 0.329 72 A C 0.759 178.439 177.584 0.160 0.000 1.122 72 A CA -0.600 51.564 52.037 0.212 0.000 0.850 72 A CB 0.778 19.808 19.000 0.050 0.000 1.207 72 A HN 0.636 nan 8.150 nan 0.000 0.495 73 V N 1.265 121.219 119.914 0.067 0.000 2.469 73 V HA -0.242 3.878 4.120 -0.000 0.000 0.251 73 V C 2.175 178.275 176.094 0.010 0.000 1.064 73 V CA 2.294 64.611 62.300 0.029 0.000 1.066 73 V CB -0.952 30.869 31.823 -0.004 0.000 0.667 73 V HN 0.825 nan 8.190 nan 0.000 0.461 74 I N -0.741 119.815 120.570 -0.024 0.000 2.361 74 I HA -0.280 3.890 4.170 -0.000 0.000 0.251 74 I C 2.376 178.489 176.117 -0.007 0.000 1.133 74 I CA 1.579 62.854 61.300 -0.041 0.000 1.413 74 I CB -0.124 37.822 38.000 -0.090 0.000 1.073 74 I HN 0.415 nan 8.210 nan 0.000 0.424 75 H N 0.391 119.501 119.070 0.066 0.000 2.326 75 H HA -0.178 4.378 4.556 -0.000 0.000 0.301 75 H C 1.814 177.105 175.328 -0.062 0.000 1.081 75 H CA 1.686 57.772 56.048 0.063 0.000 1.334 75 H CB 0.073 29.973 29.762 0.229 0.000 1.385 75 H HN 0.358 nan 8.280 nan 0.000 0.504 76 D N 0.467 120.887 120.400 0.034 0.000 2.097 76 D HA -0.151 4.489 4.640 -0.000 0.000 0.195 76 D C 2.308 178.613 176.300 0.007 0.000 0.989 76 D CA 1.204 55.160 54.000 -0.073 0.000 0.827 76 D CB -0.471 40.285 40.800 -0.072 0.000 0.966 76 D HN 0.421 nan 8.370 nan 0.000 0.456 77 A N 1.282 124.123 122.820 0.034 0.000 1.877 77 A HA -0.076 4.244 4.320 -0.000 0.000 0.216 77 A C 2.357 179.995 177.584 0.090 0.000 1.186 77 A CA 2.463 54.558 52.037 0.096 0.000 0.620 77 A CB -0.769 18.264 19.000 0.053 0.000 0.822 77 A HN 0.252 nan 8.150 nan 0.000 0.443 78 A N -0.606 122.256 122.820 0.070 0.000 1.898 78 A HA -0.143 4.177 4.320 -0.000 0.000 0.216 78 A C 2.257 179.898 177.584 0.095 0.000 1.181 78 A CA 1.676 53.760 52.037 0.078 0.000 0.620 78 A CB -0.479 18.591 19.000 0.118 0.000 0.819 78 A HN 0.541 nan 8.150 nan 0.000 0.442 79 R N -0.553 119.996 120.500 0.081 0.000 2.120 79 R HA -0.051 4.289 4.340 -0.000 0.000 0.234 79 R C 1.796 178.181 176.300 0.142 0.000 1.123 79 R CA 1.305 57.458 56.100 0.089 0.000 0.975 79 R CB -0.225 30.047 30.300 -0.047 0.000 0.866 79 R HN 0.441 nan 8.270 nan 0.000 0.446 80 A N -0.826 122.009 122.820 0.025 0.000 2.308 80 A HA 0.284 4.604 4.320 -0.000 0.000 0.217 80 A C 1.040 178.239 177.584 -0.641 0.000 1.216 80 A CA 0.507 52.513 52.037 -0.052 0.000 0.864 80 A CB 0.350 19.482 19.000 0.219 0.000 0.902 80 A HN 0.489 nan 8.150 nan 0.000 0.499 81 G N -1.231 107.045 108.800 -0.874 0.000 2.149 81 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.235 81 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.235 81 G C -0.165 174.348 174.900 -0.645 0.000 1.018 81 G CA 0.031 44.499 45.100 -1.052 0.000 0.728 81 G HN 0.344 nan 8.290 nan 0.000 0.508 82 F N 0.856 120.664 119.950 -0.236 0.000 2.541 82 F HA 0.426 4.953 4.527 -0.000 0.000 0.351 82 F C 1.793 177.511 175.800 -0.136 0.000 1.209 82 F CA -0.613 57.293 58.000 -0.156 0.000 1.277 82 F CB 0.473 39.399 39.000 -0.124 0.000 1.632 82 F HN 0.149 nan 8.300 nan 0.000 0.619 83 L N 0.852 122.038 121.223 -0.061 0.000 1.971 83 L HA -0.294 4.046 4.340 -0.000 0.000 0.215 83 L C 1.736 178.529 176.870 -0.128 0.000 1.072 83 L CA 1.834 56.610 54.840 -0.105 0.000 0.758 83 L CB -0.066 41.910 42.059 -0.139 0.000 0.889 83 L HN 0.407 nan 8.230 nan 0.000 0.433 84 D N -0.718 119.633 120.400 -0.083 0.000 2.126 84 D HA -0.211 4.429 4.640 -0.000 0.000 0.190 84 D C 2.009 178.266 176.300 -0.072 0.000 1.001 84 D CA 2.112 56.060 54.000 -0.087 0.000 0.841 84 D CB -0.530 40.249 40.800 -0.036 0.000 0.949 84 D HN 0.340 nan 8.370 nan 0.000 0.446 85 T N 1.016 115.559 114.554 -0.019 0.000 2.788 85 T HA -0.104 4.246 4.350 -0.000 0.000 0.268 85 T C 2.066 176.746 174.700 -0.034 0.000 1.044 85 T CA 0.550 62.632 62.100 -0.031 0.000 1.139 85 T CB -0.332 68.512 68.868 -0.040 0.000 0.867 85 T HN 0.131 nan 8.240 nan 0.000 0.454 86 L N 0.658 121.865 121.223 -0.027 0.000 2.056 86 L HA -0.142 4.198 4.340 -0.000 0.000 0.207 86 L C 2.591 179.441 176.870 -0.035 0.000 1.078 86 L CA 1.532 56.363 54.840 -0.014 0.000 0.749 86 L CB -0.366 41.699 42.059 0.011 0.000 0.901 86 L HN 0.251 nan 8.230 nan 0.000 0.433 87 Q N -1.134 118.575 119.800 -0.151 0.000 2.050 87 Q HA -0.234 4.106 4.340 -0.000 0.000 0.202 87 Q C 2.228 178.193 176.000 -0.059 0.000 0.980 87 Q CA 2.124 57.807 55.803 -0.199 0.000 0.840 87 Q CB -0.421 28.055 28.738 -0.436 0.000 0.898 87 Q HN 0.566 nan 8.270 nan 0.000 0.424 88 T N 0.440 114.957 114.554 -0.062 0.000 2.867 88 T HA -0.111 4.239 4.350 -0.000 0.000 0.268 88 T C 1.763 176.457 174.700 -0.010 0.000 1.057 88 T CA 0.527 62.608 62.100 -0.031 0.000 1.136 88 T CB -0.021 68.824 68.868 -0.037 0.000 0.874 88 T HN 0.013 nan 8.240 nan 0.000 0.466 89 L N 1.041 122.258 121.223 -0.009 0.000 1.989 89 L HA 0.068 4.408 4.340 -0.000 0.000 0.211 89 L C 2.525 179.406 176.870 0.018 0.000 1.071 89 L CA 1.630 56.470 54.840 -0.000 0.000 0.749 89 L CB -1.271 40.786 42.059 -0.004 0.000 0.890 89 L HN 0.379 nan 8.230 nan 0.000 0.431 90 L N -1.051 120.199 121.223 0.044 0.000 2.083 90 L HA -0.210 4.130 4.340 -0.000 0.000 0.209 90 L C 2.157 179.064 176.870 0.061 0.000 1.083 90 L CA 1.002 55.885 54.840 0.070 0.000 0.752 90 L CB -0.447 41.700 42.059 0.147 0.000 0.899 90 L HN 0.320 nan 8.230 nan 0.000 0.433 91 E N -0.112 120.120 120.200 0.052 0.000 2.516 91 E HA -0.076 4.274 4.350 -0.000 0.000 0.199 91 E C 0.571 177.185 176.600 0.023 0.000 1.069 91 E CA 0.217 56.641 56.400 0.040 0.000 0.876 91 E CB 0.133 29.850 29.700 0.028 0.000 0.843 91 E HN 0.412 nan 8.360 nan 0.000 0.530 92 N N 0.575 119.286 118.700 0.018 0.000 2.416 92 N HA 0.059 4.799 4.740 -0.000 0.000 0.267 92 N C -0.669 174.847 175.510 0.010 0.000 1.294 92 N CA 0.105 53.161 53.050 0.010 0.000 0.891 92 N CB 0.966 39.455 38.487 0.003 0.000 1.238 92 N HN 0.082 nan 8.380 nan 0.000 0.508 93 Q N -0.949 118.860 119.800 0.015 0.000 2.460 93 Q HA -0.177 4.163 4.340 -0.000 0.000 0.248 93 Q C -0.102 175.903 176.000 0.007 0.000 0.847 93 Q CA 0.582 56.392 55.803 0.011 0.000 1.214 93 Q CB -1.447 27.295 28.738 0.008 0.000 1.523 93 Q HN 0.481 nan 8.270 nan 0.000 0.602 94 A N 1.259 124.083 122.820 0.007 0.000 2.445 94 A HA 0.209 4.529 4.320 -0.000 0.000 0.242 94 A C 0.100 177.681 177.584 -0.005 0.000 1.075 94 A CA 0.291 52.326 52.037 -0.003 0.000 0.777 94 A CB 0.416 19.413 19.000 -0.005 0.000 1.013 94 A HN 0.223 nan 8.150 nan 0.000 0.493 95 D N 1.859 122.248 120.400 -0.019 0.000 2.352 95 D HA 0.246 4.886 4.640 -0.000 0.000 0.245 95 D C 1.233 177.511 176.300 -0.037 0.000 1.224 95 D CA 0.025 54.011 54.000 -0.023 0.000 0.879 95 D CB 0.646 41.431 40.800 -0.025 0.000 1.057 95 D HN 0.235 nan 8.370 nan 0.000 0.491 96 V N 2.403 122.306 119.914 -0.018 0.000 2.720 96 V HA -0.100 4.020 4.120 -0.000 0.000 0.256 96 V C 1.201 177.277 176.094 -0.029 0.000 1.082 96 V CA 1.015 63.308 62.300 -0.013 0.000 1.101 96 V CB -0.591 31.238 31.823 0.011 0.000 0.693 96 V HN 0.503 nan 8.190 nan 0.000 0.479 97 N N 0.326 119.001 118.700 -0.042 0.000 2.279 97 N HA 0.347 5.087 4.740 -0.000 0.000 0.226 97 N C 0.177 175.638 175.510 -0.081 0.000 1.126 97 N CA -0.050 52.957 53.050 -0.072 0.000 0.846 97 N CB 0.801 39.239 38.487 -0.081 0.000 1.050 97 N HN 0.539 nan 8.380 nan 0.000 0.502 98 I N 1.324 121.854 120.570 -0.067 0.000 2.588 98 I HA -0.021 4.149 4.170 -0.000 0.000 0.283 98 I C 0.005 176.179 176.117 0.094 0.000 1.119 98 I CA -0.021 61.260 61.300 -0.032 0.000 1.419 98 I CB 0.656 38.601 38.000 -0.092 0.000 1.394 98 I HN -0.004 nan 8.210 nan 0.000 0.562 99 E N 5.609 125.889 120.200 0.132 0.000 2.214 99 E HA 0.202 4.552 4.350 -0.000 0.000 0.274 99 E C -0.979 175.686 176.600 0.109 0.000 0.977 99 E CA -0.815 55.672 56.400 0.144 0.000 0.827 99 E CB 1.159 30.878 29.700 0.033 0.000 1.130 99 E HN 0.606 nan 8.360 nan 0.000 0.394 100 D N 1.286 121.578 120.400 -0.181 0.000 2.478 100 D HA 0.022 4.662 4.640 -0.000 0.000 0.269 100 D C 0.541 176.636 176.300 -0.341 0.000 1.232 100 D CA -0.478 53.249 54.000 -0.456 0.000 1.059 100 D CB 0.359 40.738 40.800 -0.701 0.000 1.104 100 D HN 0.143 nan 8.370 nan 0.000 0.566 101 N N -0.610 117.846 118.700 -0.407 0.000 2.519 101 N HA -0.112 4.628 4.740 -0.000 0.000 0.186 101 N C 0.417 175.771 175.510 -0.261 0.000 1.062 101 N CA 0.652 53.550 53.050 -0.252 0.000 0.910 101 N CB -0.051 38.295 38.487 -0.235 0.000 0.958 101 N HN 0.565 nan 8.380 nan 0.000 0.445 102 E N -0.956 119.012 120.200 -0.386 0.000 2.501 102 E HA 0.232 4.582 4.350 -0.000 0.000 0.201 102 E C 0.595 176.641 176.600 -0.925 0.000 1.016 102 E CA -0.037 56.069 56.400 -0.490 0.000 0.920 102 E CB 0.433 30.005 29.700 -0.214 0.000 1.023 102 E HN 0.244 nan 8.360 nan 0.000 0.474 103 G N 2.049 110.325 108.800 -0.873 0.000 2.136 103 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.242 103 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.242 103 G C -0.108 174.639 174.900 -0.254 0.000 0.989 103 G CA -0.277 44.507 45.100 -0.527 0.000 0.682 103 G HN 0.167 nan 8.290 nan 0.000 0.522 104 N N 0.175 118.700 118.700 -0.291 0.000 2.518 104 N HA 0.564 5.304 4.740 -0.000 0.000 0.283 104 N C 0.815 176.315 175.510 -0.017 0.000 1.119 104 N CA -0.100 52.770 53.050 -0.301 0.000 0.983 104 N CB 1.216 39.636 38.487 -0.112 0.000 1.139 104 N HN 0.336 nan 8.380 nan 0.000 0.465 105 L N 2.417 123.719 121.223 0.130 0.000 2.431 105 L HA 0.339 4.679 4.340 -0.000 0.000 0.260 105 L C -1.150 175.937 176.870 0.361 0.000 1.098 105 L CA -1.830 53.182 54.840 0.287 0.000 0.800 105 L CB 0.580 42.817 42.059 0.297 0.000 1.210 105 L HN 0.248 nan 8.230 nan 0.000 0.465 106 P HA -0.177 nan 4.420 nan 0.000 0.216 106 P C 1.580 179.006 177.300 0.209 0.000 1.150 106 P CA 0.824 64.068 63.100 0.241 0.000 0.837 106 P CB 0.202 31.962 31.700 0.101 0.000 0.786 107 L N -0.965 120.369 121.223 0.185 0.000 2.042 107 L HA -0.225 4.115 4.340 -0.000 0.000 0.210 107 L C 2.082 179.013 176.870 0.102 0.000 1.076 107 L CA 2.131 57.042 54.840 0.119 0.000 0.749 107 L CB -1.380 40.721 42.059 0.070 0.000 0.893 107 L HN 0.039 nan 8.230 nan 0.000 0.432 108 H N -0.830 118.304 119.070 0.107 0.000 2.321 108 H HA -0.119 4.437 4.556 0.000 0.000 0.300 108 H C 2.171 177.534 175.328 0.058 0.000 1.087 108 H CA 2.238 58.339 56.048 0.088 0.000 1.319 108 H CB -0.335 29.490 29.762 0.104 0.000 1.379 108 H HN 0.304 nan 8.280 nan 0.000 0.501 109 L N -0.448 120.902 121.223 0.213 0.000 2.046 109 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 109 L C 2.685 179.607 176.870 0.086 0.000 1.077 109 L CA 0.979 55.890 54.840 0.117 0.000 0.747 109 L CB -0.582 41.557 42.059 0.134 0.000 0.896 109 L HN 0.334 nan 8.230 nan 0.000 0.432 110 A N 0.116 123.011 122.820 0.126 0.000 1.897 110 A HA -0.061 4.259 4.320 -0.000 0.000 0.215 110 A C 2.558 180.169 177.584 0.044 0.000 1.181 110 A CA 1.478 53.606 52.037 0.152 0.000 0.620 110 A CB -0.576 18.520 19.000 0.159 0.000 0.821 110 A HN 0.370 nan 8.150 nan 0.000 0.443 111 A N 0.114 122.949 122.820 0.025 0.000 1.877 111 A HA -0.181 4.139 4.320 -0.000 0.000 0.216 111 A C 2.142 179.698 177.584 -0.047 0.000 1.186 111 A CA 2.010 54.040 52.037 -0.011 0.000 0.620 111 A CB -0.500 18.488 19.000 -0.021 0.000 0.822 111 A HN 0.551 nan 8.150 nan 0.000 0.443 112 K N -0.462 119.899 120.400 -0.066 0.000 2.103 112 K HA -0.165 4.155 4.320 -0.000 0.000 0.207 112 K C 0.974 177.420 176.600 -0.255 0.000 1.048 112 K CA 1.591 57.767 56.287 -0.184 0.000 0.930 112 K CB -0.058 32.275 32.500 -0.279 0.000 0.716 112 K HN 0.358 nan 8.250 nan 0.000 0.444 113 E N -0.455 119.597 120.200 -0.247 0.000 2.465 113 E HA 0.046 4.396 4.350 -0.000 0.000 0.191 113 E C 0.647 176.933 176.600 -0.525 0.000 1.053 113 E CA 0.642 56.811 56.400 -0.385 0.000 0.869 113 E CB 0.604 30.050 29.700 -0.424 0.000 0.977 113 E HN 0.571 nan 8.360 nan 0.000 0.483 114 G N 2.041 110.658 108.800 -0.306 0.000 2.249 114 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.273 114 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.273 114 G C -0.260 174.507 174.900 -0.221 0.000 1.036 114 G CA 0.296 45.266 45.100 -0.217 0.000 0.824 114 G HN 0.479 nan 8.290 nan 0.000 0.504 115 H N -0.527 118.527 119.070 -0.026 0.000 3.014 115 H HA 0.384 4.940 4.556 -0.000 0.000 0.266 115 H C 1.598 176.921 175.328 -0.009 0.000 1.455 115 H CA -0.751 55.278 56.048 -0.031 0.000 1.402 115 H CB 0.950 30.687 29.762 -0.041 0.000 1.626 115 H HN 0.175 nan 8.280 nan 0.000 0.520 116 L N 2.531 123.802 121.223 0.080 0.000 2.013 116 L HA -0.211 4.129 4.340 -0.000 0.000 0.212 116 L C 2.105 179.018 176.870 0.072 0.000 1.073 116 L CA 1.781 56.655 54.840 0.056 0.000 0.753 116 L CB -0.179 41.900 42.059 0.034 0.000 0.890 116 L HN 0.533 nan 8.230 nan 0.000 0.432 117 R N -1.619 118.923 120.500 0.070 0.000 2.120 117 R HA -0.104 4.236 4.340 -0.000 0.000 0.234 117 R C 2.082 178.447 176.300 0.108 0.000 1.123 117 R CA 1.364 57.508 56.100 0.073 0.000 0.975 117 R CB -0.514 29.805 30.300 0.032 0.000 0.866 117 R HN 0.297 nan 8.270 nan 0.000 0.446 118 V N 0.399 120.374 119.914 0.101 0.000 2.323 118 V HA -0.179 3.941 4.120 -0.000 0.000 0.244 118 V C 2.338 178.532 176.094 0.167 0.000 1.041 118 V CA 1.397 63.774 62.300 0.128 0.000 1.025 118 V CB -0.238 31.643 31.823 0.096 0.000 0.656 118 V HN 0.093 nan 8.190 nan 0.000 0.451 119 V N 0.166 120.155 119.914 0.125 0.000 2.332 119 V HA -0.316 3.804 4.120 -0.000 0.000 0.248 119 V C 2.471 178.616 176.094 0.084 0.000 1.055 119 V CA 2.425 64.779 62.300 0.090 0.000 1.038 119 V CB -0.584 31.272 31.823 0.055 0.000 0.651 119 V HN 0.699 nan 8.190 nan 0.000 0.450 120 E N -0.272 119.988 120.200 0.099 0.000 2.038 120 E HA -0.298 4.052 4.350 -0.000 0.000 0.195 120 E C 2.143 178.817 176.600 0.123 0.000 1.000 120 E CA 1.930 58.384 56.400 0.090 0.000 0.803 120 E CB -0.272 29.491 29.700 0.106 0.000 0.750 120 E HN 0.536 nan 8.360 nan 0.000 0.448 121 F N 1.272 121.269 119.950 0.079 0.000 2.126 121 F HA -0.174 4.352 4.527 -0.000 0.000 0.299 121 F C 1.962 177.821 175.800 0.098 0.000 1.096 121 F CA 1.436 59.520 58.000 0.141 0.000 1.255 121 F CB -0.215 38.847 39.000 0.103 0.000 0.997 121 F HN 0.022 nan 8.300 nan 0.000 0.479 122 L N -0.110 121.143 121.223 0.050 0.000 2.017 122 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 122 L C 2.530 179.324 176.870 -0.126 0.000 1.073 122 L CA 1.467 56.277 54.840 -0.050 0.000 0.745 122 L CB -0.989 41.109 42.059 0.066 0.000 0.894 122 L HN 0.244 nan 8.230 nan 0.000 0.432 123 V N -3.535 116.323 119.914 -0.092 0.000 2.871 123 V HA -0.112 4.008 4.120 -0.000 0.000 0.256 123 V C 2.057 178.037 176.094 -0.190 0.000 1.082 123 V CA 1.196 63.431 62.300 -0.109 0.000 1.105 123 V CB -0.484 31.298 31.823 -0.068 0.000 0.713 123 V HN 0.383 nan 8.190 nan 0.000 0.473 124 K N -0.274 119.948 120.400 -0.297 0.000 2.244 124 K HA 0.193 4.513 4.320 -0.000 0.000 0.200 124 K C 1.138 177.267 176.600 -0.787 0.000 1.052 124 K CA 1.065 57.028 56.287 -0.539 0.000 0.980 124 K CB 0.098 32.191 32.500 -0.678 0.000 0.838 124 K HN 0.639 nan 8.250 nan 0.000 0.481 125 H N -0.744 118.088 119.070 -0.397 0.000 2.567 125 H HA 0.212 4.768 4.556 -0.000 0.000 0.267 125 H C -0.461 174.585 175.328 -0.470 0.000 1.148 125 H CA -0.161 55.613 56.048 -0.458 0.000 1.031 125 H CB 1.177 30.594 29.762 -0.575 0.000 1.691 125 H HN -0.095 nan 8.280 nan 0.000 0.588 126 T N -0.705 113.673 114.554 -0.293 0.000 2.864 126 T HA 0.599 4.949 4.350 -0.000 0.000 0.289 126 T C 0.120 174.762 174.700 -0.095 0.000 1.082 126 T CA -0.255 61.742 62.100 -0.172 0.000 1.009 126 T CB 1.258 70.035 68.868 -0.151 0.000 1.234 126 T HN 0.157 nan 8.240 nan 0.000 0.526 127 A N 1.475 124.266 122.820 -0.049 0.000 2.476 127 A HA 0.467 4.787 4.320 -0.000 0.000 0.263 127 A C 0.772 178.344 177.584 -0.020 0.000 1.342 127 A CA -0.219 51.800 52.037 -0.030 0.000 0.926 127 A CB -0.560 18.431 19.000 -0.015 0.000 1.019 127 A HN 0.581 nan 8.150 nan 0.000 0.515 128 S N 1.800 117.485 115.700 -0.024 0.000 2.546 128 S HA 0.012 4.482 4.470 -0.000 0.000 0.290 128 S C 0.553 175.159 174.600 0.010 0.000 1.290 128 S CA -0.232 57.967 58.200 -0.002 0.000 1.069 128 S CB 0.084 63.286 63.200 0.004 0.000 0.846 128 S HN 0.608 nan 8.310 nan 0.000 0.495 129 N N 3.331 122.051 118.700 0.033 0.000 2.466 129 N HA 0.009 4.749 4.740 -0.000 0.000 0.263 129 N C 1.128 176.693 175.510 0.092 0.000 1.178 129 N CA -0.416 52.672 53.050 0.064 0.000 0.983 129 N CB 0.387 38.933 38.487 0.099 0.000 1.331 129 N HN 0.463 nan 8.380 nan 0.000 0.500 130 V N 2.045 121.986 119.914 0.045 0.000 2.688 130 V HA 0.009 4.129 4.120 -0.000 0.000 0.256 130 V C 1.634 177.753 176.094 0.042 0.000 1.084 130 V CA 1.897 64.212 62.300 0.025 0.000 1.103 130 V CB -0.885 30.934 31.823 -0.006 0.000 0.688 130 V HN 0.499 nan 8.190 nan 0.000 0.480 131 G N -1.192 107.652 108.800 0.073 0.000 3.042 131 G HA2 0.025 3.985 3.960 -0.000 0.000 0.212 131 G HA3 0.025 3.985 3.960 -0.000 0.000 0.212 131 G C 0.422 175.396 174.900 0.123 0.000 1.166 131 G CA 0.032 45.176 45.100 0.073 0.000 0.767 131 G HN 0.726 nan 8.290 nan 0.000 0.546 132 H N 1.315 120.450 119.070 0.107 0.000 3.070 132 H HA 0.291 4.847 4.556 -0.000 0.000 0.313 132 H C 0.497 175.970 175.328 0.241 0.000 0.997 132 H CA 0.265 56.412 56.048 0.165 0.000 1.438 132 H CB 0.312 30.197 29.762 0.205 0.000 1.455 132 H HN 0.091 nan 8.280 nan 0.000 0.575 133 R N 3.922 124.169 120.500 -0.422 0.000 2.474 133 R HA 0.184 4.524 4.340 -0.000 0.000 0.295 133 R C 0.321 176.361 176.300 -0.433 0.000 0.980 133 R CA -1.008 54.957 56.100 -0.225 0.000 0.934 133 R CB 0.817 31.046 30.300 -0.119 0.000 1.101 133 R HN 0.808 nan 8.270 nan 0.000 0.469 134 N N 0.633 119.226 118.700 -0.178 0.000 2.374 134 N HA -0.013 4.727 4.740 -0.000 0.000 0.284 134 N C 0.640 176.163 175.510 0.021 0.000 1.280 134 N CA -0.075 52.867 53.050 -0.180 0.000 0.963 134 N CB 0.064 38.412 38.487 -0.233 0.000 1.141 134 N HN 0.546 nan 8.380 nan 0.000 0.565 135 H N -1.268 117.763 119.070 -0.064 0.000 2.456 135 H HA 0.019 4.575 4.556 0.000 0.000 0.296 135 H C 0.708 176.021 175.328 -0.025 0.000 1.079 135 H CA 0.806 56.831 56.048 -0.039 0.000 1.322 135 H CB 0.277 30.023 29.762 -0.028 0.000 1.388 135 H HN 0.462 nan 8.280 nan 0.000 0.538 136 K N -0.230 120.232 120.400 0.102 0.000 2.444 136 K HA 0.066 4.386 4.320 -0.000 0.000 0.193 136 K C 1.071 177.697 176.600 0.045 0.000 1.024 136 K CA 0.493 56.819 56.287 0.064 0.000 1.077 136 K CB 0.990 33.526 32.500 0.061 0.000 0.833 136 K HN 0.429 nan 8.250 nan 0.000 0.517 137 G N 1.955 110.777 108.800 0.037 0.000 2.176 137 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.232 137 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.232 137 G C -0.508 174.413 174.900 0.036 0.000 0.986 137 G CA -0.235 44.877 45.100 0.020 0.000 0.643 137 G HN 0.253 nan 8.290 nan 0.000 0.522 138 D N 1.612 122.054 120.400 0.069 0.000 2.256 138 D HA 0.508 5.148 4.640 -0.000 0.000 0.250 138 D C 1.174 177.597 176.300 0.205 0.000 1.093 138 D CA 0.770 54.837 54.000 0.113 0.000 0.882 138 D CB 1.477 42.359 40.800 0.135 0.000 1.185 138 D HN 0.420 nan 8.370 nan 0.000 0.437 139 T N -2.167 112.463 114.554 0.126 0.000 2.824 139 T HA 0.478 4.828 4.350 -0.000 0.000 0.277 139 T C 1.363 175.978 174.700 -0.142 0.000 0.975 139 T CA -0.518 61.623 62.100 0.068 0.000 0.966 139 T CB 1.394 70.265 68.868 0.005 0.000 1.054 139 T HN 0.266 nan 8.240 nan 0.000 0.533 140 A N -0.396 122.110 122.820 -0.523 0.000 1.908 140 A HA -0.063 4.257 4.320 -0.000 0.000 0.218 140 A C 2.628 180.121 177.584 -0.151 0.000 1.181 140 A CA 1.698 53.435 52.037 -0.499 0.000 0.627 140 A CB -1.477 17.259 19.000 -0.440 0.000 0.818 140 A HN 0.990 nan 8.150 nan 0.000 0.445 141 C N -0.422 118.820 119.300 -0.096 0.000 2.446 141 C HA -0.100 4.360 4.460 -0.000 0.000 0.277 141 C C 2.312 177.300 174.990 -0.002 0.000 1.275 141 C CA 1.333 60.330 59.018 -0.035 0.000 1.727 141 C CB -1.344 26.381 27.740 -0.026 0.000 2.010 141 C HN 0.636 nan 8.230 nan 0.000 0.486 142 D N 0.517 120.921 120.400 0.006 0.000 2.123 142 D HA -0.127 4.513 4.640 -0.000 0.000 0.196 142 D C 2.130 178.472 176.300 0.069 0.000 0.992 142 D CA 1.266 55.286 54.000 0.034 0.000 0.833 142 D CB -0.509 40.318 40.800 0.045 0.000 0.954 142 D HN 0.512 nan 8.370 nan 0.000 0.455 143 L N 0.616 121.899 121.223 0.100 0.000 2.046 143 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 143 L C 2.560 179.561 176.870 0.218 0.000 1.077 143 L CA 1.038 55.998 54.840 0.199 0.000 0.747 143 L CB -0.382 41.791 42.059 0.190 0.000 0.896 143 L HN -0.013 nan 8.230 nan 0.000 0.432 144 A N 0.152 123.034 122.820 0.103 0.000 1.902 144 A HA -0.270 4.050 4.320 -0.000 0.000 0.217 144 A C 2.406 180.043 177.584 0.088 0.000 1.181 144 A CA 1.965 54.051 52.037 0.083 0.000 0.623 144 A CB -0.570 18.446 19.000 0.027 0.000 0.818 144 A HN 0.377 nan 8.150 nan 0.000 0.443 145 R N -1.154 119.380 120.500 0.056 0.000 2.115 145 R HA -0.043 4.297 4.340 -0.000 0.000 0.226 145 R C 1.844 178.152 176.300 0.013 0.000 1.100 145 R CA 1.066 57.183 56.100 0.029 0.000 0.980 145 R CB -0.326 29.980 30.300 0.011 0.000 0.875 145 R HN 0.359 nan 8.270 nan 0.000 0.445 146 L N 0.084 121.318 121.223 0.019 0.000 2.079 146 L HA -0.156 4.184 4.340 -0.000 0.000 0.210 146 L C 0.978 177.695 176.870 -0.255 0.000 1.081 146 L CA 1.754 56.530 54.840 -0.107 0.000 0.752 146 L CB -0.383 41.623 42.059 -0.089 0.000 0.896 146 L HN 0.235 nan 8.230 nan 0.000 0.433 147 Y N -0.786 119.511 120.300 -0.005 0.000 2.571 147 Y HA 0.413 4.963 4.550 -0.000 0.000 0.275 147 Y C 1.571 177.461 175.900 -0.017 0.000 1.179 147 Y CA 0.027 58.120 58.100 -0.010 0.000 1.242 147 Y CB -0.225 38.227 38.460 -0.014 0.000 1.126 147 Y HN 0.191 nan 8.280 nan 0.000 0.524 148 G N 1.255 110.093 108.800 0.063 0.000 2.273 148 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.280 148 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.280 148 G C 0.199 175.122 174.900 0.039 0.000 1.047 148 G CA -0.265 44.857 45.100 0.036 0.000 0.869 148 G HN 0.198 nan 8.290 nan 0.000 0.502 149 R N 0.827 121.355 120.500 0.047 0.000 3.570 149 R HA 0.149 4.489 4.340 -0.000 0.000 0.233 149 R C 1.593 177.901 176.300 0.012 0.000 1.492 149 R CA 0.011 56.124 56.100 0.021 0.000 1.504 149 R CB -0.410 29.897 30.300 0.013 0.000 1.314 149 R HN 0.720 nan 8.270 nan 0.000 0.687 150 N N 0.828 119.533 118.700 0.008 0.000 2.223 150 N HA -0.203 4.537 4.740 -0.000 0.000 0.185 150 N C 0.721 176.232 175.510 0.002 0.000 1.016 150 N CA 1.041 54.094 53.050 0.005 0.000 0.863 150 N CB 0.188 38.676 38.487 0.003 0.000 0.983 150 N HN 0.450 nan 8.380 nan 0.000 0.429 151 E N 0.732 120.933 120.200 0.001 0.000 2.106 151 E HA -0.054 4.296 4.350 -0.000 0.000 0.192 151 E C 2.136 178.737 176.600 0.002 0.000 0.984 151 E CA 0.709 57.110 56.400 0.001 0.000 0.806 151 E CB 0.072 29.773 29.700 0.001 0.000 0.750 151 E HN 0.164 nan 8.360 nan 0.000 0.458 152 V N 1.092 121.006 119.914 0.000 0.000 2.358 152 V HA -0.217 3.903 4.120 -0.000 0.000 0.246 152 V C 2.381 178.475 176.094 0.000 0.000 1.047 152 V CA 1.250 63.550 62.300 0.001 0.000 1.035 152 V CB -0.319 31.501 31.823 -0.004 0.000 0.658 152 V HN 0.117 nan 8.190 nan 0.000 0.452 153 V N -0.085 119.830 119.914 0.001 0.000 2.343 153 V HA -0.244 3.876 4.120 -0.000 0.000 0.247 153 V C 2.548 178.640 176.094 -0.003 0.000 1.051 153 V CA 2.334 64.634 62.300 -0.000 0.000 1.036 153 V CB -0.715 31.110 31.823 0.003 0.000 0.654 153 V HN 0.557 nan 8.190 nan 0.000 0.451 154 S N 0.177 115.876 115.700 -0.001 0.000 2.356 154 S HA -0.174 4.296 4.470 -0.000 0.000 0.223 154 S C 1.902 176.501 174.600 -0.003 0.000 1.032 154 S CA 1.807 60.006 58.200 -0.002 0.000 1.005 154 S CB -0.437 62.763 63.200 -0.000 0.000 0.867 154 S HN 0.500 nan 8.310 nan 0.000 0.449 155 L N 1.623 122.846 121.223 -0.001 0.000 2.017 155 L HA -0.029 4.311 4.340 -0.000 0.000 0.208 155 L C 2.163 179.028 176.870 -0.008 0.000 1.073 155 L CA 1.793 56.633 54.840 -0.001 0.000 0.745 155 L CB -0.544 41.519 42.059 0.006 0.000 0.894 155 L HN 0.275 nan 8.230 nan 0.000 0.432 156 M N -1.172 118.422 119.600 -0.009 0.000 2.117 156 M HA -0.231 4.249 4.480 -0.000 0.000 0.262 156 M C 2.305 178.594 176.300 -0.017 0.000 1.065 156 M CA 1.859 57.150 55.300 -0.016 0.000 1.114 156 M CB -0.453 32.136 32.600 -0.018 0.000 1.361 156 M HN 0.400 nan 8.290 nan 0.000 0.408 157 Q N -0.046 119.746 119.800 -0.013 0.000 2.167 157 Q HA -0.051 4.289 4.340 -0.000 0.000 0.202 157 Q C 2.030 178.022 176.000 -0.013 0.000 0.970 157 Q CA 1.364 57.160 55.803 -0.012 0.000 0.855 157 Q CB -0.201 28.533 28.738 -0.008 0.000 0.911 157 Q HN 0.561 nan 8.270 nan 0.000 0.438 158 A N 0.654 123.467 122.820 -0.012 0.000 2.206 158 A HA -0.050 4.270 4.320 -0.000 0.000 0.211 158 A C 0.837 178.409 177.584 -0.019 0.000 1.158 158 A CA 0.798 52.828 52.037 -0.013 0.000 0.761 158 A CB -0.022 18.973 19.000 -0.008 0.000 0.801 158 A HN 0.266 nan 8.150 nan 0.000 0.473 159 N N -1.464 117.221 118.700 -0.025 0.000 2.238 159 N HA 0.352 5.092 4.740 -0.000 0.000 0.235 159 N C 0.762 176.249 175.510 -0.039 0.000 1.209 159 N CA 0.672 53.700 53.050 -0.038 0.000 0.879 159 N CB 0.904 39.361 38.487 -0.050 0.000 1.136 159 N HN 0.389 nan 8.380 nan 0.000 0.517 160 G N 0.370 109.153 108.800 -0.028 0.000 2.153 160 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.252 160 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.252 160 G C 0.657 175.543 174.900 -0.024 0.000 0.994 160 G CA 0.411 45.496 45.100 -0.025 0.000 0.698 160 G HN 0.464 nan 8.290 nan 0.000 0.521 161 A N -0.201 122.603 122.820 -0.026 0.000 2.460 161 A HA 0.705 5.025 4.320 -0.000 0.000 0.258 161 A C 1.486 179.057 177.584 -0.021 0.000 1.300 161 A CA 1.255 53.276 52.037 -0.025 0.000 0.913 161 A CB -0.013 18.967 19.000 -0.033 0.000 1.031 161 A HN 1.577 nan 8.150 nan 0.000 0.512 162 G N 0.000 108.790 108.800 -0.016 0.000 5.446 162 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 162 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 162 G CA 0.000 45.092 45.100 -0.013 0.000 0.502 162 G HN 0.000 nan 8.290 nan 0.000 0.925