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 2p70_1_A DATA FIRST_RESID 1 DATA SEQUENCE SQEVMKNLSL NFGKALDEcK KEMTLTDAIN EDFYNFWKEG YEIKNRETGc DATA SEQUENCE AIMcLSTKLN MLDPEGNLHH GNAMEFAKKH GADETMAQQL IDIVHGcEKS DATA SEQUENCE TPANDDKcIW TLGVATcFKA EIHKLNWAPS MD 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.259 174.600 -0.569 0.000 1.055 1 S CA 0.000 57.694 58.200 -0.844 0.000 1.107 1 S CB 0.000 62.920 63.200 -0.467 0.000 0.593 2 Q N 1.016 120.630 119.800 -0.310 0.000 2.133 2 Q HA -0.239 4.101 4.340 -0.001 0.000 0.208 2 Q C 1.239 177.105 176.000 -0.223 0.000 0.991 2 Q CA 2.481 58.147 55.803 -0.229 0.000 0.867 2 Q CB -0.328 28.324 28.738 -0.144 0.000 0.911 2 Q HN 0.832 nan 8.270 nan 0.000 0.417 3 E N 0.186 120.270 120.200 -0.194 0.000 2.051 3 E HA -0.140 4.209 4.350 -0.001 0.000 0.192 3 E C 2.126 178.638 176.600 -0.146 0.000 0.991 3 E CA 1.131 57.442 56.400 -0.147 0.000 0.799 3 E CB -0.510 29.111 29.700 -0.132 0.000 0.748 3 E HN 0.097 nan 8.360 nan 0.000 0.449 4 V N 0.867 120.668 119.914 -0.188 0.000 2.252 4 V HA -0.311 3.808 4.120 -0.001 0.000 0.249 4 V C 2.211 178.228 176.094 -0.129 0.000 1.056 4 V CA 1.872 64.072 62.300 -0.167 0.000 1.022 4 V CB -0.473 31.215 31.823 -0.225 0.000 0.641 4 V HN 0.312 nan 8.190 nan 0.000 0.445 5 M N -0.381 119.110 119.600 -0.181 0.000 2.202 5 M HA -0.178 4.302 4.480 -0.001 0.000 0.262 5 M C 2.124 178.345 176.300 -0.131 0.000 1.063 5 M CA 1.652 56.866 55.300 -0.143 0.000 1.097 5 M CB -1.266 31.171 32.600 -0.272 0.000 1.382 5 M HN 0.401 nan 8.290 nan 0.000 0.413 6 K N 0.373 120.676 120.400 -0.161 0.000 2.002 6 K HA -0.192 4.128 4.320 -0.001 0.000 0.209 6 K C 1.885 178.473 176.600 -0.021 0.000 1.048 6 K CA 1.538 57.769 56.287 -0.094 0.000 0.930 6 K CB -0.311 32.133 32.500 -0.093 0.000 0.714 6 K HN 0.373 nan 8.250 nan 0.000 0.438 7 N N 0.299 118.979 118.700 -0.035 0.000 2.149 7 N HA -0.171 4.569 4.740 -0.001 0.000 0.188 7 N C 1.832 177.323 175.510 -0.032 0.000 1.019 7 N CA 0.913 53.948 53.050 -0.025 0.000 0.857 7 N CB 0.044 38.517 38.487 -0.023 0.000 0.997 7 N HN 0.057 nan 8.380 nan 0.000 0.426 8 L N 1.204 122.437 121.223 0.018 0.000 2.042 8 L HA -0.151 4.188 4.340 -0.001 0.000 0.210 8 L C 2.717 179.714 176.870 0.213 0.000 1.076 8 L CA 1.590 56.490 54.840 0.101 0.000 0.749 8 L CB -1.151 41.042 42.059 0.225 0.000 0.893 8 L HN 0.258 nan 8.230 nan 0.000 0.432 9 S N -1.321 114.506 115.700 0.211 0.000 2.387 9 S HA -0.097 4.373 4.470 -0.001 0.000 0.226 9 S C 2.070 176.803 174.600 0.222 0.000 1.026 9 S CA 0.738 59.103 58.200 0.275 0.000 0.972 9 S CB -0.788 62.676 63.200 0.440 0.000 0.814 9 S HN 0.352 nan 8.310 nan 0.000 0.477 10 L N 1.826 123.126 121.223 0.129 0.000 2.046 10 L HA -0.080 4.259 4.340 -0.001 0.000 0.208 10 L C 2.599 179.489 176.870 0.033 0.000 1.077 10 L CA 1.196 56.080 54.840 0.073 0.000 0.747 10 L CB -0.607 41.470 42.059 0.031 0.000 0.896 10 L HN 0.395 nan 8.230 nan 0.000 0.432 11 N N -0.628 118.050 118.700 -0.037 0.000 2.300 11 N HA -0.142 4.597 4.740 -0.001 0.000 0.179 11 N C 1.792 177.384 175.510 0.136 0.000 1.016 11 N CA 0.901 53.865 53.050 -0.143 0.000 0.876 11 N CB 0.007 38.025 38.487 -0.780 0.000 0.979 11 N HN 0.219 nan 8.380 nan 0.000 0.432 12 F N 1.818 121.862 119.950 0.157 0.000 2.171 12 F HA -0.007 4.520 4.527 -0.001 0.000 0.300 12 F C 2.185 177.949 175.800 -0.059 0.000 1.090 12 F CA 1.344 59.392 58.000 0.080 0.000 1.293 12 F CB -0.394 38.614 39.000 0.013 0.000 1.013 12 F HN -0.073 nan 8.300 nan 0.000 0.486 13 G N 0.173 109.032 108.800 0.098 0.000 2.534 13 G HA2 -0.157 3.803 3.960 -0.001 0.000 0.217 13 G HA3 -0.157 3.803 3.960 -0.001 0.000 0.217 13 G C 1.715 176.514 174.900 -0.168 0.000 1.128 13 G CA 0.144 45.177 45.100 -0.112 0.000 0.784 13 G HN 0.111 nan 8.290 nan 0.000 0.542 14 K N 1.157 121.497 120.400 -0.100 0.000 2.074 14 K HA -0.058 4.261 4.320 -0.001 0.000 0.209 14 K C 2.455 178.991 176.600 -0.107 0.000 1.048 14 K CA 1.305 57.546 56.287 -0.077 0.000 0.926 14 K CB -0.498 31.978 32.500 -0.039 0.000 0.713 14 K HN 0.279 nan 8.250 nan 0.000 0.444 15 A N 0.827 123.558 122.820 -0.148 0.000 2.302 15 A HA 0.022 4.342 4.320 -0.001 0.000 0.219 15 A C 1.775 179.254 177.584 -0.174 0.000 1.243 15 A CA 0.002 51.952 52.037 -0.145 0.000 0.856 15 A CB -0.301 18.609 19.000 -0.150 0.000 0.893 15 A HN 0.167 nan 8.150 nan 0.000 0.491 16 L N 0.654 121.747 121.223 -0.217 0.000 2.013 16 L HA -0.231 4.109 4.340 -0.001 0.000 0.212 16 L C 1.697 178.485 176.870 -0.137 0.000 1.073 16 L CA 2.791 57.489 54.840 -0.235 0.000 0.753 16 L CB -0.677 41.182 42.059 -0.334 0.000 0.890 16 L HN 0.520 nan 8.230 nan 0.000 0.432 17 D N -0.756 119.582 120.400 -0.104 0.000 2.133 17 D HA -0.296 4.344 4.640 -0.001 0.000 0.195 17 D C 2.007 178.274 176.300 -0.055 0.000 0.997 17 D CA 1.629 55.591 54.000 -0.064 0.000 0.840 17 D CB -0.347 40.423 40.800 -0.050 0.000 0.947 17 D HN 0.664 nan 8.370 nan 0.000 0.452 18 E N 0.055 120.217 120.200 -0.063 0.000 2.153 18 E HA -0.181 4.169 4.350 -0.001 0.000 0.194 18 E C 1.388 177.959 176.600 -0.049 0.000 0.988 18 E CA 1.006 57.374 56.400 -0.052 0.000 0.811 18 E CB -0.177 29.488 29.700 -0.058 0.000 0.746 18 E HN 0.282 nan 8.360 nan 0.000 0.466 19 c N 1.097 119.659 118.600 -0.064 0.000 2.435 19 c HA 0.069 4.639 4.570 -0.001 0.000 0.279 19 c C 1.385 175.458 174.090 -0.029 0.000 1.321 19 c CA 0.152 56.449 56.329 -0.054 0.000 1.752 19 c CB -0.665 41.800 42.510 -0.074 0.000 1.959 19 c HN 0.291 nan 8.230 nan 0.000 0.500 20 K N 0.303 120.686 120.400 -0.029 0.000 2.098 20 K HA 0.226 4.546 4.320 -0.001 0.000 0.257 20 K C 0.629 177.221 176.600 -0.012 0.000 0.999 20 K CA -0.091 56.189 56.287 -0.012 0.000 0.924 20 K CB 0.576 33.068 32.500 -0.012 0.000 1.028 20 K HN 0.247 nan 8.250 nan 0.000 0.466 21 K N 0.259 120.656 120.400 -0.005 0.000 10.858 21 K HA -0.362 3.957 4.320 -0.001 0.000 0.524 21 K C 1.389 177.987 176.600 -0.005 0.000 0.393 21 K CA 1.975 58.259 56.287 -0.006 0.000 1.936 21 K CB -1.029 31.465 32.500 -0.011 0.000 0.765 21 K HN 0.868 nan 8.250 nan 0.000 1.211 22 E N 1.792 121.986 120.200 -0.010 0.000 2.393 22 E HA -0.126 4.224 4.350 -0.001 0.000 0.201 22 E C 1.573 178.172 176.600 -0.002 0.000 1.025 22 E CA 1.968 58.362 56.400 -0.009 0.000 0.856 22 E CB 0.074 29.764 29.700 -0.017 0.000 0.771 22 E HN 0.482 nan 8.360 nan 0.000 0.526 23 M N -1.592 118.010 119.600 0.003 0.000 2.114 23 M HA 0.132 4.611 4.480 -0.001 0.000 0.325 23 M C 0.095 176.405 176.300 0.017 0.000 0.946 23 M CA 0.874 56.181 55.300 0.012 0.000 1.137 23 M CB 1.301 33.912 32.600 0.018 0.000 2.041 23 M HN 0.102 nan 8.290 nan 0.000 0.692 24 T N 1.236 115.799 114.554 0.016 0.000 5.246 24 T HA -0.058 4.292 4.350 -0.001 0.000 0.269 24 T C -0.047 174.668 174.700 0.026 0.000 2.140 24 T CA 0.103 62.214 62.100 0.018 0.000 3.674 24 T CB -2.362 66.516 68.868 0.017 0.000 0.663 24 T HN 0.280 nan 8.240 nan 0.000 1.075 25 L N 2.145 123.387 121.223 0.032 0.000 2.452 25 L HA 0.532 4.871 4.340 -0.001 0.000 0.267 25 L C 1.656 178.555 176.870 0.048 0.000 1.188 25 L CA -0.180 54.689 54.840 0.047 0.000 0.821 25 L CB 0.523 42.620 42.059 0.063 0.000 1.102 25 L HN 0.455 nan 8.230 nan 0.000 0.470 26 T N -3.258 111.330 114.554 0.056 0.000 2.814 26 T HA 0.129 4.478 4.350 -0.001 0.000 0.284 26 T C 0.603 175.344 174.700 0.068 0.000 0.998 26 T CA -0.713 61.419 62.100 0.053 0.000 0.935 26 T CB 0.790 69.688 68.868 0.050 0.000 1.167 26 T HN 0.514 nan 8.240 nan 0.000 0.545 27 D N -0.084 120.352 120.400 0.061 0.000 2.347 27 D HA 0.124 4.764 4.640 -0.001 0.000 0.215 27 D C 2.189 178.539 176.300 0.084 0.000 0.976 27 D CA 0.856 54.897 54.000 0.069 0.000 0.884 27 D CB -0.495 40.333 40.800 0.046 0.000 0.915 27 D HN 0.690 nan 8.370 nan 0.000 0.526 28 A N 1.474 124.341 122.820 0.079 0.000 1.972 28 A HA -0.142 4.178 4.320 -0.001 0.000 0.219 28 A C 2.219 179.870 177.584 0.112 0.000 1.169 28 A CA 0.778 52.866 52.037 0.086 0.000 0.635 28 A CB -0.706 18.334 19.000 0.067 0.000 0.810 28 A HN 0.436 nan 8.150 nan 0.000 0.446 29 I N -2.362 118.289 120.570 0.135 0.000 2.439 29 I HA -0.158 4.012 4.170 -0.001 0.000 0.251 29 I C 1.356 177.659 176.117 0.310 0.000 1.139 29 I CA 1.904 63.319 61.300 0.192 0.000 1.438 29 I CB -0.558 37.598 38.000 0.259 0.000 1.085 29 I HN 0.140 nan 8.210 nan 0.000 0.427 30 N N 1.568 120.420 118.700 0.253 0.000 2.354 30 N HA -0.179 4.561 4.740 -0.001 0.000 0.179 30 N C 1.785 177.449 175.510 0.258 0.000 1.021 30 N CA 1.377 54.594 53.050 0.278 0.000 0.887 30 N CB -0.221 38.361 38.487 0.157 0.000 0.974 30 N HN 0.636 nan 8.380 nan 0.000 0.437 31 E N 0.926 121.235 120.200 0.183 0.000 2.107 31 E HA -0.133 4.216 4.350 -0.001 0.000 0.191 31 E C 0.635 177.329 176.600 0.156 0.000 0.982 31 E CA 0.888 57.387 56.400 0.165 0.000 0.809 31 E CB 0.173 29.949 29.700 0.128 0.000 0.756 31 E HN 0.088 nan 8.360 nan 0.000 0.459 32 D N -0.102 120.383 120.400 0.142 0.000 2.117 32 D HA -0.134 4.506 4.640 -0.001 0.000 0.198 32 D C 1.605 177.883 176.300 -0.036 0.000 0.982 32 D CA 0.867 54.921 54.000 0.091 0.000 0.828 32 D CB -0.284 40.522 40.800 0.009 0.000 0.967 32 D HN 0.214 nan 8.370 nan 0.000 0.464 33 F N -0.108 119.931 119.950 0.148 0.000 2.134 33 F HA -0.155 4.371 4.527 -0.000 0.000 0.299 33 F C 2.289 178.148 175.800 0.100 0.000 1.097 33 F CA 0.704 58.771 58.000 0.111 0.000 1.264 33 F CB -0.910 38.144 39.000 0.090 0.000 1.001 33 F HN 0.009 nan 8.300 nan 0.000 0.479 34 Y N 1.209 121.603 120.300 0.156 0.000 2.207 34 Y HA -0.234 4.316 4.550 -0.001 0.000 0.287 34 Y C 1.942 177.837 175.900 -0.009 0.000 1.156 34 Y CA 1.762 59.910 58.100 0.080 0.000 1.182 34 Y CB -0.629 37.856 38.460 0.042 0.000 0.979 34 Y HN -0.031 nan 8.280 nan 0.000 0.521 35 N N -0.333 118.216 118.700 -0.251 0.000 2.398 35 N HA -0.088 4.652 4.740 -0.001 0.000 0.188 35 N C 1.473 176.712 175.510 -0.452 0.000 1.122 35 N CA 0.363 53.055 53.050 -0.597 0.000 0.866 35 N CB -0.573 37.124 38.487 -1.317 0.000 0.970 35 N HN 0.405 nan 8.380 nan 0.000 0.462 36 F N 0.196 119.942 119.950 -0.340 0.000 2.063 36 F HA -0.206 4.321 4.527 -0.000 0.000 0.298 36 F C 1.401 177.031 175.800 -0.282 0.000 1.109 36 F CA 1.705 59.517 58.000 -0.314 0.000 1.212 36 F CB -0.195 38.517 39.000 -0.479 0.000 0.973 36 F HN 0.054 nan 8.300 nan 0.000 0.480 37 W N 1.237 122.645 121.300 0.180 0.000 3.256 37 W HA 0.128 4.788 4.660 -0.001 0.000 0.269 37 W C 0.574 177.170 176.519 0.129 0.000 1.310 37 W CA -0.421 56.999 57.345 0.126 0.000 1.673 37 W CB -0.246 29.286 29.460 0.120 0.000 1.115 37 W HN -0.329 nan 8.180 nan 0.000 0.686 38 K N 1.842 122.358 120.400 0.193 0.000 2.451 38 K HA -0.030 4.290 4.320 -0.001 0.000 0.280 38 K C 0.222 176.895 176.600 0.122 0.000 1.020 38 K CA 0.029 56.395 56.287 0.132 0.000 1.008 38 K CB 0.553 33.056 32.500 0.007 0.000 0.917 38 K HN -0.201 nan 8.250 nan 0.000 0.478 39 E N 1.006 121.225 120.200 0.032 0.000 2.376 39 E HA 0.029 4.378 4.350 -0.001 0.000 0.266 39 E C 0.892 177.433 176.600 -0.098 0.000 1.009 39 E CA 1.295 57.584 56.400 -0.184 0.000 0.902 39 E CB 0.349 29.960 29.700 -0.148 0.000 0.972 39 E HN 0.694 nan 8.360 nan 0.000 0.439 40 G N 3.430 112.135 108.800 -0.158 0.000 2.196 40 G HA2 -0.366 3.594 3.960 -0.001 0.000 0.268 40 G HA3 -0.366 3.594 3.960 -0.001 0.000 0.268 40 G C -0.018 174.852 174.900 -0.051 0.000 0.975 40 G CA 0.674 45.715 45.100 -0.098 0.000 0.648 40 G HN 0.619 nan 8.290 nan 0.000 0.538 41 Y N 1.578 121.802 120.300 -0.127 0.000 2.411 41 Y HA 0.536 5.086 4.550 -0.000 0.000 0.333 41 Y C 0.416 176.225 175.900 -0.152 0.000 1.186 41 Y CA -0.132 57.901 58.100 -0.112 0.000 1.381 41 Y CB 0.731 39.130 38.460 -0.101 0.000 1.273 41 Y HN 0.259 nan 8.280 nan 0.000 0.546 42 E N 6.007 125.668 120.200 -0.897 0.000 2.218 42 E HA 0.348 4.698 4.350 -0.001 0.000 0.263 42 E C -1.181 175.017 176.600 -0.669 0.000 0.879 42 E CA -0.640 55.420 56.400 -0.568 0.000 0.762 42 E CB 1.482 30.960 29.700 -0.369 0.000 1.166 42 E HN 0.621 nan 8.360 nan 0.000 0.415 43 I N 3.685 124.028 120.570 -0.377 0.000 2.371 43 I HA 0.084 4.254 4.170 -0.001 0.000 0.290 43 I C 0.755 176.776 176.117 -0.160 0.000 1.028 43 I CA 0.256 61.431 61.300 -0.208 0.000 1.345 43 I CB 0.738 38.699 38.000 -0.065 0.000 1.407 43 I HN 0.433 nan 8.210 nan 0.000 0.501 44 K N 3.472 123.795 120.400 -0.127 0.000 2.373 44 K HA 0.217 4.537 4.320 -0.001 0.000 0.200 44 K C -0.160 176.416 176.600 -0.039 0.000 1.054 44 K CA -0.010 56.224 56.287 -0.089 0.000 1.065 44 K CB 0.397 32.838 32.500 -0.099 0.000 0.886 44 K HN 0.443 nan 8.250 nan 0.000 0.546 45 N N 1.644 120.332 118.700 -0.020 0.000 2.437 45 N HA 0.095 4.835 4.740 -0.001 0.000 0.259 45 N C 0.341 175.856 175.510 0.008 0.000 0.983 45 N CA -0.069 52.983 53.050 0.003 0.000 0.937 45 N CB 1.567 40.067 38.487 0.022 0.000 1.122 45 N HN 0.061 nan 8.380 nan 0.000 0.499 46 R N 2.401 122.910 120.500 0.015 0.000 2.140 46 R HA -0.205 4.135 4.340 -0.001 0.000 0.250 46 R C 1.047 177.371 176.300 0.040 0.000 1.150 46 R CA 1.774 57.890 56.100 0.027 0.000 0.966 46 R CB 0.144 30.461 30.300 0.029 0.000 0.869 46 R HN 0.613 nan 8.270 nan 0.000 0.445 47 E N -1.154 119.072 120.200 0.043 0.000 2.347 47 E HA -0.098 4.252 4.350 -0.001 0.000 0.196 47 E C 1.466 178.112 176.600 0.076 0.000 1.008 47 E CA 1.283 57.718 56.400 0.058 0.000 0.852 47 E CB 0.226 29.959 29.700 0.056 0.000 0.783 47 E HN 0.434 nan 8.360 nan 0.000 0.505 48 T N -0.492 114.093 114.554 0.052 0.000 2.896 48 T HA -0.059 4.291 4.350 -0.001 0.000 0.263 48 T C 1.767 176.495 174.700 0.047 0.000 1.050 48 T CA 0.957 63.071 62.100 0.023 0.000 1.140 48 T CB -0.211 68.608 68.868 -0.081 0.000 0.877 48 T HN 0.315 nan 8.240 nan 0.000 0.457 49 G N 0.765 109.593 108.800 0.047 0.000 2.421 49 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.216 49 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.216 49 G C 1.892 176.852 174.900 0.100 0.000 1.171 49 G CA 1.110 46.252 45.100 0.070 0.000 0.775 49 G HN 0.541 nan 8.290 nan 0.000 0.543 50 c N 1.072 119.727 118.600 0.091 0.000 2.391 50 c HA -0.021 4.549 4.570 -0.001 0.000 0.276 50 c C 3.540 177.693 174.090 0.104 0.000 1.217 50 c CA 1.099 57.481 56.329 0.089 0.000 1.766 50 c CB -1.138 41.415 42.510 0.072 0.000 2.046 50 c HN 0.578 nan 8.230 nan 0.000 0.475 51 A N 0.319 123.227 122.820 0.147 0.000 1.898 51 A HA -0.039 4.281 4.320 -0.001 0.000 0.216 51 A C 2.007 179.714 177.584 0.206 0.000 1.181 51 A CA 1.373 53.522 52.037 0.187 0.000 0.620 51 A CB -0.438 18.758 19.000 0.326 0.000 0.819 51 A HN 0.453 nan 8.150 nan 0.000 0.442 52 I N -0.478 120.265 120.570 0.288 0.000 2.127 52 I HA -0.278 3.892 4.170 -0.001 0.000 0.241 52 I C 2.585 178.818 176.117 0.194 0.000 1.075 52 I CA 1.813 63.300 61.300 0.312 0.000 1.334 52 I CB -1.278 36.871 38.000 0.249 0.000 1.040 52 I HN 0.410 nan 8.210 nan 0.000 0.405 53 M N -0.134 119.550 119.600 0.140 0.000 2.082 53 M HA -0.322 4.158 4.480 -0.001 0.000 0.258 53 M C 2.727 179.051 176.300 0.040 0.000 1.069 53 M CA 2.111 57.473 55.300 0.102 0.000 1.102 53 M CB -0.241 32.424 32.600 0.108 0.000 1.336 53 M HN 0.498 nan 8.290 nan 0.000 0.404 54 c N 0.483 119.094 118.600 0.019 0.000 2.425 54 c HA -0.131 4.439 4.570 -0.001 0.000 0.277 54 c C 2.465 176.487 174.090 -0.114 0.000 1.280 54 c CA 0.892 57.200 56.329 -0.034 0.000 1.744 54 c CB -1.141 41.355 42.510 -0.024 0.000 1.989 54 c HN 0.602 nan 8.230 nan 0.000 0.491 55 L N 0.745 121.854 121.223 -0.189 0.000 2.044 55 L HA -0.060 4.279 4.340 -0.001 0.000 0.205 55 L C 2.873 179.470 176.870 -0.455 0.000 1.075 55 L CA 1.802 56.370 54.840 -0.454 0.000 0.747 55 L CB -0.733 40.760 42.059 -0.945 0.000 0.903 55 L HN 0.253 nan 8.230 nan 0.000 0.435 56 S N -0.705 114.846 115.700 -0.249 0.000 2.382 56 S HA -0.177 4.293 4.470 -0.001 0.000 0.228 56 S C 2.008 176.558 174.600 -0.083 0.000 1.027 56 S CA 1.805 59.954 58.200 -0.085 0.000 0.991 56 S CB -0.389 62.877 63.200 0.109 0.000 0.823 56 S HN 0.438 nan 8.310 nan 0.000 0.469 57 T N 2.419 116.938 114.554 -0.059 0.000 2.643 57 T HA -0.056 4.294 4.350 -0.001 0.000 0.264 57 T C 1.857 176.523 174.700 -0.058 0.000 1.045 57 T CA 1.011 63.090 62.100 -0.035 0.000 1.155 57 T CB -0.246 68.612 68.868 -0.017 0.000 0.863 57 T HN 0.158 nan 8.240 nan 0.000 0.420 58 K N 1.385 121.734 120.400 -0.085 0.000 2.173 58 K HA -0.015 4.304 4.320 -0.001 0.000 0.207 58 K C 1.868 178.419 176.600 -0.081 0.000 1.046 58 K CA 1.029 57.264 56.287 -0.087 0.000 0.929 58 K CB -0.827 31.603 32.500 -0.117 0.000 0.720 58 K HN 0.403 nan 8.250 nan 0.000 0.453 59 L N 0.975 122.130 121.223 -0.113 0.000 2.612 59 L HA 0.062 4.402 4.340 -0.001 0.000 0.230 59 L C -0.151 176.696 176.870 -0.038 0.000 1.140 59 L CA -0.112 54.687 54.840 -0.068 0.000 0.896 59 L CB -0.444 41.520 42.059 -0.158 0.000 1.065 59 L HN 0.225 nan 8.230 nan 0.000 0.447 60 N N -0.180 118.489 118.700 -0.052 0.000 2.747 60 N HA -0.241 4.499 4.740 -0.001 0.000 0.249 60 N C 0.676 176.140 175.510 -0.077 0.000 1.107 60 N CA 1.127 54.138 53.050 -0.065 0.000 0.707 60 N CB -1.164 37.271 38.487 -0.086 0.000 1.054 60 N HN 0.466 nan 8.380 nan 0.000 0.555 61 M N -0.303 119.278 119.600 -0.031 0.000 2.371 61 M HA 0.218 4.697 4.480 -0.001 0.000 0.246 61 M C 0.224 176.577 176.300 0.088 0.000 1.103 61 M CA 0.534 55.846 55.300 0.022 0.000 1.010 61 M CB 0.643 33.235 32.600 -0.012 0.000 1.457 61 M HN 0.061 nan 8.290 nan 0.000 0.486 62 L N 1.208 122.475 121.223 0.073 0.000 2.436 62 L HA 0.336 4.676 4.340 -0.001 0.000 0.268 62 L C -1.037 175.886 176.870 0.089 0.000 0.974 62 L CA -0.807 54.092 54.840 0.098 0.000 0.826 62 L CB 2.044 44.151 42.059 0.079 0.000 1.291 62 L HN 0.136 nan 8.230 nan 0.000 0.406 63 D N 3.239 123.701 120.400 0.102 0.000 2.433 63 D HA 0.275 4.915 4.640 -0.001 0.000 0.255 63 D C -2.226 174.100 176.300 0.043 0.000 1.226 63 D CA -1.717 52.325 54.000 0.071 0.000 1.015 63 D CB 0.309 41.146 40.800 0.062 0.000 1.091 63 D HN 0.197 nan 8.370 nan 0.000 0.527 64 P HA 0.085 nan 4.420 nan 0.000 0.253 64 P C 0.076 177.374 177.300 -0.003 0.000 1.281 64 P CA 0.529 63.636 63.100 0.012 0.000 0.792 64 P CB 0.106 31.809 31.700 0.005 0.000 1.193 65 E N -0.644 119.548 120.200 -0.013 0.000 2.641 65 E HA 0.206 4.555 4.350 -0.001 0.000 0.224 65 E C 0.894 177.447 176.600 -0.077 0.000 0.951 65 E CA 0.456 56.817 56.400 -0.065 0.000 1.102 65 E CB 0.135 29.780 29.700 -0.091 0.000 1.091 65 E HN 0.105 nan 8.360 nan 0.000 0.507 66 G N 1.315 110.127 108.800 0.021 0.000 2.179 66 G HA2 -0.201 3.759 3.960 -0.001 0.000 0.220 66 G HA3 -0.201 3.759 3.960 -0.001 0.000 0.220 66 G C -0.065 174.978 174.900 0.238 0.000 0.990 66 G CA -0.038 45.142 45.100 0.133 0.000 0.646 66 G HN 0.214 nan 8.290 nan 0.000 0.517 67 N N -0.009 118.777 118.700 0.144 0.000 2.493 67 N HA 0.493 5.233 4.740 -0.001 0.000 0.275 67 N C -0.069 175.568 175.510 0.212 0.000 1.186 67 N CA -0.437 52.745 53.050 0.221 0.000 0.978 67 N CB 1.609 40.172 38.487 0.127 0.000 1.184 67 N HN 0.195 nan 8.380 nan 0.000 0.487 68 L N 1.711 123.079 121.223 0.242 0.000 2.380 68 L HA 0.062 4.402 4.340 -0.001 0.000 0.273 68 L C 0.471 177.509 176.870 0.280 0.000 1.138 68 L CA -0.012 54.962 54.840 0.223 0.000 0.832 68 L CB 0.115 42.277 42.059 0.172 0.000 1.124 68 L HN 0.446 nan 8.230 nan 0.000 0.454 69 H N 4.406 123.562 119.070 0.143 0.000 2.782 69 H HA 0.139 4.695 4.556 -0.001 0.000 0.285 69 H C 0.641 176.086 175.328 0.195 0.000 1.093 69 H CA 0.471 56.597 56.048 0.131 0.000 1.410 69 H CB 0.444 30.250 29.762 0.074 0.000 1.439 69 H HN 0.789 nan 8.280 nan 0.000 0.469 70 H N 2.554 121.656 119.070 0.052 0.000 2.326 70 H HA -0.097 4.459 4.556 -0.001 0.000 0.301 70 H C 1.907 177.340 175.328 0.175 0.000 1.081 70 H CA 0.721 56.813 56.048 0.072 0.000 1.334 70 H CB 0.346 30.087 29.762 -0.034 0.000 1.385 70 H HN 0.775 nan 8.280 nan 0.000 0.504 71 G N 1.361 110.386 108.800 0.375 0.000 2.440 71 G HA2 -0.285 3.675 3.960 -0.001 0.000 0.218 71 G HA3 -0.285 3.675 3.960 -0.001 0.000 0.218 71 G C 1.538 176.606 174.900 0.280 0.000 1.154 71 G CA 0.931 46.227 45.100 0.328 0.000 0.767 71 G HN 0.351 nan 8.290 nan 0.000 0.552 72 N N 1.102 119.984 118.700 0.302 0.000 2.270 72 N HA 0.011 4.750 4.740 -0.001 0.000 0.181 72 N C 2.433 178.026 175.510 0.137 0.000 1.016 72 N CA 1.085 54.154 53.050 0.031 0.000 0.870 72 N CB -0.475 37.841 38.487 -0.285 0.000 0.979 72 N HN 0.314 nan 8.380 nan 0.000 0.431 73 A N 1.013 123.942 122.820 0.181 0.000 1.933 73 A HA -0.116 4.203 4.320 -0.001 0.000 0.218 73 A C 2.272 179.978 177.584 0.203 0.000 1.175 73 A CA 1.397 53.536 52.037 0.171 0.000 0.628 73 A CB -0.475 18.590 19.000 0.109 0.000 0.814 73 A HN 0.223 nan 8.150 nan 0.000 0.444 74 M N -0.077 119.623 119.600 0.166 0.000 2.065 74 M HA -0.178 4.301 4.480 -0.001 0.000 0.259 74 M C 1.824 178.196 176.300 0.121 0.000 1.069 74 M CA 2.545 57.928 55.300 0.138 0.000 1.110 74 M CB -0.479 32.193 32.600 0.120 0.000 1.328 74 M HN 0.398 nan 8.290 nan 0.000 0.405 75 E N -0.357 119.912 120.200 0.116 0.000 2.049 75 E HA -0.254 4.095 4.350 -0.001 0.000 0.198 75 E C 1.863 178.518 176.600 0.091 0.000 1.007 75 E CA 2.153 58.601 56.400 0.079 0.000 0.809 75 E CB -0.761 28.978 29.700 0.065 0.000 0.749 75 E HN 0.603 nan 8.360 nan 0.000 0.450 76 F N 0.457 120.433 119.950 0.043 0.000 2.095 76 F HA -0.181 4.346 4.527 -0.000 0.000 0.298 76 F C 2.064 177.942 175.800 0.130 0.000 1.104 76 F CA 1.908 59.967 58.000 0.099 0.000 1.232 76 F CB -0.687 38.406 39.000 0.154 0.000 0.987 76 F HN 0.117 nan 8.300 nan 0.000 0.475 77 A N 0.390 123.343 122.820 0.221 0.000 1.883 77 A HA -0.238 4.082 4.320 -0.001 0.000 0.217 77 A C 2.261 179.831 177.584 -0.024 0.000 1.186 77 A CA 2.067 54.175 52.037 0.118 0.000 0.624 77 A CB -0.755 18.342 19.000 0.162 0.000 0.822 77 A HN 0.486 nan 8.150 nan 0.000 0.444 78 K N -0.582 119.799 120.400 -0.033 0.000 2.148 78 K HA -0.117 4.203 4.320 -0.001 0.000 0.204 78 K C 2.153 178.649 176.600 -0.174 0.000 1.050 78 K CA 1.378 57.621 56.287 -0.074 0.000 0.942 78 K CB -0.126 32.352 32.500 -0.037 0.000 0.724 78 K HN 0.514 nan 8.250 nan 0.000 0.446 79 K N 0.431 120.653 120.400 -0.297 0.000 2.209 79 K HA -0.158 4.162 4.320 -0.001 0.000 0.204 79 K C 1.086 177.285 176.600 -0.668 0.000 1.048 79 K CA 1.257 57.246 56.287 -0.497 0.000 0.940 79 K CB 0.125 32.229 32.500 -0.659 0.000 0.729 79 K HN 0.254 nan 8.250 nan 0.000 0.451 80 H N -1.948 116.974 119.070 -0.247 0.000 2.594 80 H HA 0.213 4.769 4.556 -0.001 0.000 0.279 80 H C 0.856 176.094 175.328 -0.150 0.000 1.042 80 H CA 0.747 56.656 56.048 -0.231 0.000 1.177 80 H CB 1.502 31.050 29.762 -0.357 0.000 1.524 80 H HN 0.502 nan 8.280 nan 0.000 0.537 81 G N 0.395 109.140 108.800 -0.090 0.000 2.205 81 G HA2 -0.167 3.793 3.960 -0.001 0.000 0.180 81 G HA3 -0.167 3.793 3.960 -0.001 0.000 0.180 81 G C 0.478 175.331 174.900 -0.078 0.000 1.004 81 G CA -0.132 44.923 45.100 -0.076 0.000 0.670 81 G HN 0.586 nan 8.290 nan 0.000 0.496 82 A N 0.838 123.618 122.820 -0.066 0.000 2.440 82 A HA 0.569 4.889 4.320 -0.001 0.000 0.251 82 A C 0.648 178.202 177.584 -0.049 0.000 1.089 82 A CA 0.738 52.736 52.037 -0.065 0.000 0.779 82 A CB 0.023 19.010 19.000 -0.022 0.000 1.022 82 A HN 0.982 nan 8.150 nan 0.000 0.492 83 D N 1.258 121.625 120.400 -0.054 0.000 2.398 83 D HA 0.209 4.849 4.640 -0.001 0.000 0.264 83 D C 0.930 177.231 176.300 0.001 0.000 1.263 83 D CA 0.038 54.021 54.000 -0.028 0.000 1.037 83 D CB 0.338 41.120 40.800 -0.030 0.000 1.101 83 D HN 0.481 nan 8.370 nan 0.000 0.551 84 E N -1.084 119.124 120.200 0.014 0.000 2.031 84 E HA -0.147 4.203 4.350 -0.001 0.000 0.193 84 E C 1.984 178.617 176.600 0.055 0.000 0.994 84 E CA 1.973 58.394 56.400 0.035 0.000 0.800 84 E CB -0.588 29.132 29.700 0.033 0.000 0.752 84 E HN 0.572 nan 8.360 nan 0.000 0.447 85 T N 0.601 115.186 114.554 0.053 0.000 2.746 85 T HA -0.189 4.160 4.350 -0.001 0.000 0.267 85 T C 1.860 176.633 174.700 0.122 0.000 1.039 85 T CA 1.566 63.714 62.100 0.080 0.000 1.142 85 T CB -0.292 68.618 68.868 0.071 0.000 0.866 85 T HN 0.225 nan 8.240 nan 0.000 0.444 86 M N 0.789 120.444 119.600 0.091 0.000 2.117 86 M HA -0.056 4.424 4.480 -0.001 0.000 0.262 86 M C 2.471 178.874 176.300 0.171 0.000 1.065 86 M CA 1.625 56.999 55.300 0.123 0.000 1.114 86 M CB -0.285 32.253 32.600 -0.103 0.000 1.361 86 M HN 0.315 nan 8.290 nan 0.000 0.408 87 A N -0.203 122.685 122.820 0.112 0.000 1.877 87 A HA -0.250 4.069 4.320 -0.001 0.000 0.216 87 A C 1.907 179.576 177.584 0.143 0.000 1.186 87 A CA 1.988 54.103 52.037 0.129 0.000 0.620 87 A CB -0.870 18.186 19.000 0.093 0.000 0.822 87 A HN 0.620 nan 8.150 nan 0.000 0.443 88 Q N -0.078 119.797 119.800 0.124 0.000 2.079 88 Q HA -0.191 4.148 4.340 -0.001 0.000 0.200 88 Q C 2.111 178.190 176.000 0.131 0.000 0.974 88 Q CA 2.209 58.080 55.803 0.112 0.000 0.840 88 Q CB -0.492 28.304 28.738 0.098 0.000 0.898 88 Q HN 0.750 nan 8.270 nan 0.000 0.430 89 Q N -0.128 119.773 119.800 0.169 0.000 2.062 89 Q HA -0.214 4.125 4.340 -0.001 0.000 0.209 89 Q C 2.186 178.310 176.000 0.207 0.000 0.996 89 Q CA 1.974 57.888 55.803 0.184 0.000 0.859 89 Q CB -0.440 28.461 28.738 0.271 0.000 0.920 89 Q HN 0.414 nan 8.270 nan 0.000 0.415 90 L N 0.298 121.705 121.223 0.305 0.000 2.021 90 L HA -0.270 4.069 4.340 -0.001 0.000 0.215 90 L C 2.433 179.457 176.870 0.257 0.000 1.074 90 L CA 1.295 56.361 54.840 0.377 0.000 0.760 90 L CB -0.706 41.587 42.059 0.391 0.000 0.889 90 L HN 0.295 nan 8.230 nan 0.000 0.433 91 I N -0.133 120.518 120.570 0.135 0.000 2.163 91 I HA -0.300 3.870 4.170 -0.001 0.000 0.243 91 I C 2.131 178.254 176.117 0.009 0.000 1.085 91 I CA 1.354 62.651 61.300 -0.006 0.000 1.347 91 I CB -0.531 37.434 38.000 -0.059 0.000 1.044 91 I HN 0.296 nan 8.210 nan 0.000 0.408 92 D N 0.901 121.351 120.400 0.084 0.000 2.218 92 D HA -0.115 4.525 4.640 -0.001 0.000 0.204 92 D C 2.228 178.599 176.300 0.118 0.000 0.976 92 D CA 1.263 55.332 54.000 0.115 0.000 0.853 92 D CB -0.098 40.761 40.800 0.098 0.000 0.939 92 D HN 0.396 nan 8.370 nan 0.000 0.481 93 I N 0.364 121.014 120.570 0.133 0.000 2.193 93 I HA -0.200 3.970 4.170 -0.001 0.000 0.240 93 I C 2.410 178.646 176.117 0.198 0.000 1.084 93 I CA 0.533 61.924 61.300 0.152 0.000 1.365 93 I CB -0.140 37.972 38.000 0.187 0.000 1.064 93 I HN -0.134 nan 8.210 nan 0.000 0.410 94 V N 0.464 120.509 119.914 0.219 0.000 2.287 94 V HA -0.369 3.750 4.120 -0.001 0.000 0.248 94 V C 2.440 178.618 176.094 0.141 0.000 1.053 94 V CA 2.306 64.678 62.300 0.121 0.000 1.027 94 V CB -1.106 30.705 31.823 -0.020 0.000 0.646 94 V HN 0.519 nan 8.190 nan 0.000 0.447 95 H N 0.296 119.371 119.070 0.009 0.000 2.293 95 H HA -0.156 4.400 4.556 -0.000 0.000 0.300 95 H C 2.357 177.740 175.328 0.092 0.000 1.082 95 H CA 1.409 57.502 56.048 0.074 0.000 1.308 95 H CB -0.297 29.512 29.762 0.077 0.000 1.375 95 H HN 0.448 nan 8.280 nan 0.000 0.495 96 G N 0.231 109.048 108.800 0.027 0.000 2.513 96 G HA2 -0.345 3.615 3.960 -0.001 0.000 0.219 96 G HA3 -0.345 3.615 3.960 -0.001 0.000 0.219 96 G C 1.929 176.819 174.900 -0.017 0.000 1.160 96 G CA 1.180 46.251 45.100 -0.048 0.000 0.767 96 G HN 0.538 nan 8.290 nan 0.000 0.571 97 c N 0.371 118.983 118.600 0.021 0.000 2.435 97 c HA 0.046 4.616 4.570 -0.001 0.000 0.279 97 c C 2.718 176.788 174.090 -0.033 0.000 1.321 97 c CA 0.838 57.160 56.329 -0.010 0.000 1.752 97 c CB -0.887 41.623 42.510 -0.001 0.000 1.959 97 c HN 0.586 nan 8.230 nan 0.000 0.500 98 E N 1.051 121.271 120.200 0.032 0.000 2.085 98 E HA -0.229 4.121 4.350 -0.001 0.000 0.194 98 E C 2.139 178.880 176.600 0.234 0.000 0.994 98 E CA 1.259 57.765 56.400 0.177 0.000 0.801 98 E CB -0.123 29.805 29.700 0.379 0.000 0.743 98 E HN 0.669 nan 8.360 nan 0.000 0.453 99 K N 0.441 120.902 120.400 0.100 0.000 2.062 99 K HA -0.060 4.259 4.320 -0.001 0.000 0.205 99 K C 2.448 179.087 176.600 0.065 0.000 1.051 99 K CA 1.337 57.663 56.287 0.064 0.000 0.941 99 K CB -0.102 32.367 32.500 -0.052 0.000 0.719 99 K HN 0.050 nan 8.250 nan 0.000 0.440 100 S N 0.900 116.618 115.700 0.029 0.000 2.453 100 S HA -0.071 4.398 4.470 -0.001 0.000 0.231 100 S C 0.957 175.575 174.600 0.030 0.000 1.005 100 S CA 0.519 58.731 58.200 0.020 0.000 0.949 100 S CB -0.695 62.500 63.200 -0.008 0.000 0.774 100 S HN 0.254 nan 8.310 nan 0.000 0.510 101 T N 1.751 116.326 114.554 0.034 0.000 2.780 101 T HA 0.520 4.870 4.350 -0.001 0.000 0.294 101 T C -2.873 171.930 174.700 0.171 0.000 0.949 101 T CA -1.924 60.176 62.100 -0.000 0.000 1.074 101 T CB 0.633 69.335 68.868 -0.277 0.000 0.910 101 T HN 0.019 nan 8.240 nan 0.000 0.501 102 P HA 0.237 nan 4.420 nan 0.000 0.261 102 P C 0.010 177.497 177.300 0.312 0.000 1.173 102 P CA -0.014 63.192 63.100 0.176 0.000 0.760 102 P CB 0.142 31.909 31.700 0.113 0.000 0.783 103 A N 3.795 126.748 122.820 0.222 0.000 2.448 103 A HA 0.269 4.588 4.320 -0.001 0.000 0.239 103 A C 0.261 177.911 177.584 0.108 0.000 1.080 103 A CA 0.466 52.581 52.037 0.130 0.000 0.779 103 A CB -0.343 18.657 19.000 -0.001 0.000 1.026 103 A HN 0.713 nan 8.150 nan 0.000 0.499 104 N N -0.716 117.985 118.700 0.003 0.000 2.647 104 N HA 0.213 4.953 4.740 -0.001 0.000 0.259 104 N C -0.572 174.918 175.510 -0.034 0.000 1.098 104 N CA -0.503 52.579 53.050 0.052 0.000 0.984 104 N CB 1.411 40.015 38.487 0.196 0.000 1.683 104 N HN 0.499 nan 8.380 nan 0.000 0.501 105 D N 0.027 120.419 120.400 -0.013 0.000 2.178 105 D HA -0.108 4.532 4.640 -0.001 0.000 0.202 105 D C -0.267 176.033 176.300 0.000 0.000 0.974 105 D CA 1.179 55.164 54.000 -0.026 0.000 0.841 105 D CB 0.092 40.885 40.800 -0.011 0.000 0.953 105 D HN 0.468 nan 8.370 nan 0.000 0.478 106 D N 0.700 121.126 120.400 0.043 0.000 2.402 106 D HA -0.014 4.626 4.640 -0.001 0.000 0.235 106 D C 0.970 177.341 176.300 0.117 0.000 1.226 106 D CA -0.181 53.858 54.000 0.066 0.000 0.918 106 D CB 0.562 41.403 40.800 0.069 0.000 1.043 106 D HN -0.200 nan 8.370 nan 0.000 0.506 107 K N 2.248 122.706 120.400 0.096 0.000 2.103 107 K HA -0.113 4.207 4.320 -0.001 0.000 0.207 107 K C 1.934 178.668 176.600 0.224 0.000 1.048 107 K CA 0.678 57.058 56.287 0.156 0.000 0.930 107 K CB -0.769 31.784 32.500 0.089 0.000 0.716 107 K HN 0.493 nan 8.250 nan 0.000 0.444 108 c N 0.905 119.592 118.600 0.145 0.000 2.432 108 c HA -0.045 4.525 4.570 -0.001 0.000 0.277 108 c C 2.810 176.971 174.090 0.119 0.000 1.249 108 c CA 0.383 56.785 56.329 0.122 0.000 1.725 108 c CB -0.836 41.725 42.510 0.086 0.000 2.028 108 c HN 0.376 nan 8.230 nan 0.000 0.477 109 I N -0.924 119.719 120.570 0.121 0.000 2.315 109 I HA -0.205 3.965 4.170 -0.001 0.000 0.248 109 I C 2.479 178.676 176.117 0.133 0.000 1.117 109 I CA 1.528 62.889 61.300 0.103 0.000 1.404 109 I CB -0.440 37.612 38.000 0.088 0.000 1.071 109 I HN 0.515 nan 8.210 nan 0.000 0.419 110 W N 1.898 123.211 121.300 0.021 0.000 2.363 110 W HA -0.206 4.453 4.660 -0.001 0.000 0.296 110 W C 2.457 178.995 176.519 0.031 0.000 1.212 110 W CA 1.900 59.260 57.345 0.024 0.000 1.260 110 W CB -0.358 29.118 29.460 0.026 0.000 1.131 110 W HN -0.051 nan 8.180 nan 0.000 0.530 111 T N 1.169 115.801 114.554 0.130 0.000 2.821 111 T HA -0.184 4.166 4.350 -0.001 0.000 0.267 111 T C 1.705 176.366 174.700 -0.066 0.000 1.046 111 T CA 1.362 63.467 62.100 0.008 0.000 1.139 111 T CB -0.537 68.414 68.868 0.137 0.000 0.871 111 T HN -0.064 nan 8.240 nan 0.000 0.454 112 L N 1.408 122.617 121.223 -0.024 0.000 2.021 112 L HA -0.079 4.261 4.340 -0.001 0.000 0.215 112 L C 2.725 179.541 176.870 -0.091 0.000 1.074 112 L CA 1.951 56.767 54.840 -0.040 0.000 0.760 112 L CB -1.397 40.650 42.059 -0.020 0.000 0.889 112 L HN 0.373 nan 8.230 nan 0.000 0.433 113 G N -1.849 106.856 108.800 -0.157 0.000 2.402 113 G HA2 -0.140 3.820 3.960 -0.001 0.000 0.216 113 G HA3 -0.140 3.820 3.960 -0.001 0.000 0.216 113 G C 1.661 176.419 174.900 -0.236 0.000 1.162 113 G CA 0.856 45.842 45.100 -0.190 0.000 0.777 113 G HN 0.276 nan 8.290 nan 0.000 0.539 114 V N 1.616 121.298 119.914 -0.386 0.000 2.295 114 V HA -0.135 3.985 4.120 -0.001 0.000 0.246 114 V C 3.340 179.367 176.094 -0.112 0.000 1.049 114 V CA 2.110 64.200 62.300 -0.350 0.000 1.024 114 V CB -0.877 30.606 31.823 -0.567 0.000 0.648 114 V HN 0.462 nan 8.190 nan 0.000 0.447 115 A N 0.537 123.315 122.820 -0.071 0.000 1.902 115 A HA -0.247 4.073 4.320 -0.001 0.000 0.217 115 A C 2.533 180.209 177.584 0.154 0.000 1.181 115 A CA 2.651 54.743 52.037 0.091 0.000 0.623 115 A CB -1.074 17.986 19.000 0.099 0.000 0.818 115 A HN 0.651 nan 8.150 nan 0.000 0.443 116 T N -2.338 112.224 114.554 0.012 0.000 2.684 116 T HA -0.289 4.060 4.350 -0.001 0.000 0.267 116 T C 2.003 176.684 174.700 -0.032 0.000 1.036 116 T CA 1.926 63.991 62.100 -0.058 0.000 1.148 116 T CB -1.476 67.330 68.868 -0.103 0.000 0.863 116 T HN 0.574 nan 8.240 nan 0.000 0.436 117 c N 0.468 119.054 118.600 -0.023 0.000 2.398 117 c HA -0.076 4.494 4.570 -0.001 0.000 0.276 117 c C 2.361 176.484 174.090 0.055 0.000 1.222 117 c CA 1.073 57.398 56.329 -0.005 0.000 1.746 117 c CB -2.062 40.432 42.510 -0.028 0.000 2.039 117 c HN 0.636 nan 8.230 nan 0.000 0.470 118 F N 2.159 122.096 119.950 -0.021 0.000 2.102 118 F HA -0.121 4.406 4.527 -0.001 0.000 0.298 118 F C 2.415 178.275 175.800 0.100 0.000 1.105 118 F CA 2.499 60.521 58.000 0.037 0.000 1.239 118 F CB -0.718 38.311 39.000 0.048 0.000 0.991 118 F HN 0.315 nan 8.300 nan 0.000 0.474 119 K N 0.530 120.963 120.400 0.055 0.000 2.063 119 K HA -0.170 4.150 4.320 -0.001 0.000 0.208 119 K C 2.129 178.757 176.600 0.046 0.000 1.048 119 K CA 1.442 57.717 56.287 -0.020 0.000 0.928 119 K CB -0.514 31.793 32.500 -0.323 0.000 0.713 119 K HN 0.327 nan 8.250 nan 0.000 0.442 120 A N 1.447 124.281 122.820 0.024 0.000 1.930 120 A HA -0.112 4.207 4.320 -0.001 0.000 0.217 120 A C 1.897 179.476 177.584 -0.008 0.000 1.175 120 A CA 1.299 53.369 52.037 0.056 0.000 0.627 120 A CB -0.343 18.654 19.000 -0.004 0.000 0.815 120 A HN 0.388 nan 8.150 nan 0.000 0.443 121 E N 0.050 120.192 120.200 -0.096 0.000 2.110 121 E HA -0.143 4.207 4.350 -0.001 0.000 0.193 121 E C 1.965 178.407 176.600 -0.263 0.000 0.988 121 E CA 0.876 57.175 56.400 -0.168 0.000 0.804 121 E CB -0.312 29.289 29.700 -0.164 0.000 0.745 121 E HN 0.547 nan 8.360 nan 0.000 0.458 122 I N 1.038 121.417 120.570 -0.317 0.000 2.252 122 I HA -0.211 3.958 4.170 -0.001 0.000 0.245 122 I C 2.292 178.278 176.117 -0.218 0.000 1.102 122 I CA 1.201 62.306 61.300 -0.326 0.000 1.385 122 I CB -1.286 36.521 38.000 -0.322 0.000 1.064 122 I HN 0.182 nan 8.210 nan 0.000 0.414 123 H N 1.308 120.346 119.070 -0.053 0.000 2.353 123 H HA -0.119 4.436 4.556 -0.000 0.000 0.300 123 H C 2.138 177.410 175.328 -0.093 0.000 1.090 123 H CA 1.187 57.215 56.048 -0.035 0.000 1.327 123 H CB -0.011 29.753 29.762 0.005 0.000 1.383 123 H HN 0.332 nan 8.280 nan 0.000 0.508 124 K N 0.563 120.956 120.400 -0.012 0.000 2.152 124 K HA -0.095 4.225 4.320 -0.001 0.000 0.206 124 K C 2.089 178.584 176.600 -0.175 0.000 1.048 124 K CA 0.747 56.983 56.287 -0.085 0.000 0.933 124 K CB 0.026 32.458 32.500 -0.113 0.000 0.721 124 K HN 0.223 nan 8.250 nan 0.000 0.447 125 L N 0.311 121.346 121.223 -0.313 0.000 2.509 125 L HA 0.021 4.361 4.340 -0.001 0.000 0.222 125 L C -0.075 176.591 176.870 -0.340 0.000 1.123 125 L CA 0.048 54.572 54.840 -0.527 0.000 0.856 125 L CB -0.101 41.220 42.059 -1.229 0.000 0.985 125 L HN 0.257 nan 8.230 nan 0.000 0.456 126 N N -1.941 116.685 118.700 -0.124 0.000 2.926 126 N HA -0.184 4.556 4.740 -0.001 0.000 0.249 126 N C -0.128 175.495 175.510 0.187 0.000 1.100 126 N CA 0.643 53.717 53.050 0.040 0.000 0.777 126 N CB -1.523 37.001 38.487 0.062 0.000 1.112 126 N HN 0.384 nan 8.380 nan 0.000 0.552 127 W N 0.394 121.598 121.300 -0.159 0.000 3.127 127 W HA 0.527 5.186 4.660 -0.000 0.000 0.344 127 W C 1.054 177.335 176.519 -0.398 0.000 1.151 127 W CA -0.335 56.872 57.345 -0.231 0.000 1.765 127 W CB -0.284 29.047 29.460 -0.215 0.000 1.085 127 W HN 0.230 nan 8.180 nan 0.000 0.596 128 A N 3.786 126.458 122.820 -0.246 0.000 2.454 128 A HA 0.392 4.712 4.320 -0.001 0.000 0.260 128 A C -1.967 175.368 177.584 -0.416 0.000 1.106 128 A CA -0.741 50.928 52.037 -0.614 0.000 0.780 128 A CB -0.262 18.372 19.000 -0.610 0.000 1.044 128 A HN -0.168 nan 8.150 nan 0.000 0.498 129 P HA 0.210 nan 4.420 nan 0.000 0.278 129 P C 0.570 177.797 177.300 -0.123 0.000 1.258 129 P CA -0.367 62.536 63.100 -0.328 0.000 0.811 129 P CB 1.190 32.655 31.700 -0.392 0.000 1.063 130 S N 0.195 115.861 115.700 -0.057 0.000 2.631 130 S HA 0.035 4.505 4.470 -0.001 0.000 0.217 130 S C 0.874 175.475 174.600 0.001 0.000 0.958 130 S CA -0.305 57.895 58.200 -0.001 0.000 0.920 130 S CB -0.913 62.286 63.200 -0.002 0.000 0.776 130 S HN 0.259 nan 8.310 nan 0.000 0.517 131 M N 3.454 123.056 119.600 0.003 0.000 2.553 131 M HA -0.130 4.350 4.480 -0.001 0.000 0.524 131 M C -0.042 176.241 176.300 -0.028 0.000 1.352 131 M CA 0.491 55.797 55.300 0.010 0.000 0.781 131 M CB -1.795 30.840 32.600 0.059 0.000 1.718 131 M HN 0.387 nan 8.290 nan 0.000 0.513 132 D N 0.000 120.408 120.400 0.013 0.000 6.856 132 D HA 0.000 4.640 4.640 -0.001 0.000 0.175 132 D CA 0.000 54.027 54.000 0.045 0.000 0.868 132 D CB 0.000 40.833 40.800 0.055 0.000 0.688 132 D HN 0.000 nan 8.370 nan 0.000 0.683