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 3itw_1_A DATA FIRST_RESID -2 DATA SEQUENCE GSHMVVELAY TDPDRAVDWL VRVFGFRLLL RQPAIGTIRH ADLDTGGGIV DATA SEQUENCE MVRRTGEPYT VSCAGGHTCK QVIVWVSDVD EHFMRSTAAG ADIVQPLQDK DATA SEQUENCE PWGLRQYLVR DLEGHLWEFT RHL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -2 G HA2 0.000 nan 3.960 nan 0.000 0.244 -2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 -2 G C 0.000 174.715 174.900 -0.308 0.000 0.946 -2 G CA 0.000 45.002 45.100 -0.164 0.000 0.502 -1 S N 0.623 116.133 115.700 -0.316 0.000 2.586 -1 S HA 0.645 5.115 4.470 -0.000 0.000 0.274 -1 S C -0.902 173.385 174.600 -0.522 0.000 1.281 -1 S CA -0.075 57.946 58.200 -0.298 0.000 1.035 -1 S CB 0.746 63.859 63.200 -0.144 0.000 0.962 -1 S HN 0.454 nan 8.310 nan 0.000 0.512 0 H N 1.035 120.093 119.070 -0.020 0.000 3.018 0 H HA 0.274 4.830 4.556 -0.000 0.000 0.334 0 H C -0.554 174.747 175.328 -0.045 0.000 0.983 0 H CA -0.837 55.192 56.048 -0.032 0.000 1.363 0 H CB 0.713 30.457 29.762 -0.029 0.000 1.668 0 H HN 0.358 nan 8.280 nan 0.000 0.513 1 M N 2.867 122.495 119.600 0.046 0.000 2.252 1 M HA 0.091 4.571 4.480 -0.000 0.000 0.348 1 M C -0.254 176.030 176.300 -0.026 0.000 1.334 1 M CA -0.043 55.250 55.300 -0.013 0.000 1.071 1 M CB 0.295 32.865 32.600 -0.050 0.000 1.763 1 M HN 0.294 nan 8.290 nan 0.000 0.452 2 V N 4.613 124.494 119.914 -0.055 0.000 2.417 2 V HA 0.427 4.547 4.120 -0.000 0.000 0.291 2 V C -0.076 175.956 176.094 -0.103 0.000 1.024 2 V CA -0.798 61.452 62.300 -0.083 0.000 0.861 2 V CB 1.989 33.743 31.823 -0.116 0.000 0.985 2 V HN 0.619 nan 8.190 nan 0.000 0.436 3 V N 4.516 124.372 119.914 -0.096 0.000 2.334 3 V HA 0.345 4.465 4.120 -0.000 0.000 0.281 3 V C 0.180 176.229 176.094 -0.075 0.000 1.016 3 V CA -0.520 61.716 62.300 -0.107 0.000 0.832 3 V CB 1.480 33.224 31.823 -0.131 0.000 0.999 3 V HN 0.953 nan 8.190 nan 0.000 0.439 4 E N 4.637 124.785 120.200 -0.086 0.000 2.259 4 E HA 0.481 4.831 4.350 -0.000 0.000 0.281 4 E C -1.619 174.955 176.600 -0.045 0.000 1.027 4 E CA -0.613 55.761 56.400 -0.043 0.000 0.838 4 E CB 1.163 30.832 29.700 -0.050 0.000 1.066 4 E HN 0.368 nan 8.360 nan 0.000 0.401 5 L N 3.082 124.322 121.223 0.028 0.000 2.436 5 L HA 0.493 4.833 4.340 -0.000 0.000 0.268 5 L C -0.792 176.119 176.870 0.068 0.000 0.974 5 L CA -0.598 54.215 54.840 -0.046 0.000 0.826 5 L CB 1.630 43.705 42.059 0.026 0.000 1.291 5 L HN 0.649 nan 8.230 nan 0.000 0.406 6 A N 3.624 126.437 122.820 -0.011 0.000 2.290 6 A HA 0.730 5.050 4.320 -0.000 0.000 0.310 6 A C -1.509 176.039 177.584 -0.061 0.000 1.202 6 A CA -0.134 51.934 52.037 0.053 0.000 0.837 6 A CB 0.200 19.217 19.000 0.028 0.000 1.139 6 A HN 0.542 nan 8.150 nan 0.000 0.509 7 Y N 0.765 121.149 120.300 0.141 0.000 2.462 7 Y HA 0.318 4.868 4.550 0.000 0.000 0.346 7 Y C 1.574 177.481 175.900 0.011 0.000 0.976 7 Y CA -0.359 57.816 58.100 0.125 0.000 1.044 7 Y CB 2.388 40.931 38.460 0.139 0.000 1.230 7 Y HN 0.723 nan 8.280 nan 0.000 0.455 8 T N -0.311 114.327 114.554 0.140 0.000 2.746 8 T HA -0.140 4.210 4.350 -0.000 0.000 0.267 8 T C 0.199 174.950 174.700 0.085 0.000 1.039 8 T CA 1.607 63.744 62.100 0.061 0.000 1.142 8 T CB -0.084 68.818 68.868 0.056 0.000 0.866 8 T HN 0.466 nan 8.240 nan 0.000 0.444 9 D N 0.631 121.106 120.400 0.124 0.000 2.404 9 D HA 0.287 4.927 4.640 -0.000 0.000 0.267 9 D C -2.195 174.151 176.300 0.077 0.000 1.194 9 D CA -2.459 51.590 54.000 0.081 0.000 0.910 9 D CB 1.509 42.340 40.800 0.051 0.000 1.090 9 D HN -0.046 nan 8.370 nan 0.000 0.511 10 P HA -0.094 nan 4.420 nan 0.000 0.218 10 P C 0.910 178.211 177.300 0.001 0.000 1.148 10 P CA 0.731 63.861 63.100 0.050 0.000 0.822 10 P CB 0.566 32.317 31.700 0.084 0.000 0.784 11 D N -1.031 119.377 120.400 0.014 0.000 2.092 11 D HA -0.148 4.492 4.640 -0.000 0.000 0.193 11 D C 2.087 178.386 176.300 -0.001 0.000 0.994 11 D CA 1.115 55.119 54.000 0.006 0.000 0.828 11 D CB -0.301 40.507 40.800 0.012 0.000 0.963 11 D HN -0.034 nan 8.370 nan 0.000 0.450 12 R N 0.460 120.962 120.500 0.004 0.000 2.092 12 R HA 0.088 4.428 4.340 -0.000 0.000 0.231 12 R C 2.102 178.403 176.300 0.001 0.000 1.119 12 R CA 0.892 56.999 56.100 0.012 0.000 0.970 12 R CB -0.932 29.379 30.300 0.018 0.000 0.864 12 R HN 0.148 nan 8.270 nan 0.000 0.440 13 A N 0.630 123.398 122.820 -0.087 0.000 1.877 13 A HA -0.105 4.215 4.320 -0.000 0.000 0.216 13 A C 2.470 179.968 177.584 -0.142 0.000 1.186 13 A CA 1.565 53.448 52.037 -0.257 0.000 0.620 13 A CB -0.647 17.905 19.000 -0.745 0.000 0.822 13 A HN 0.078 nan 8.150 nan 0.000 0.443 14 V N 0.447 120.305 119.914 -0.094 0.000 2.255 14 V HA -0.286 3.834 4.120 -0.000 0.000 0.247 14 V C 2.370 178.460 176.094 -0.007 0.000 1.051 14 V CA 2.568 64.851 62.300 -0.028 0.000 1.018 14 V CB -0.880 30.933 31.823 -0.018 0.000 0.641 14 V HN 0.656 nan 8.190 nan 0.000 0.445 15 D N -1.376 119.021 120.400 -0.005 0.000 2.106 15 D HA -0.272 4.368 4.640 -0.000 0.000 0.191 15 D C 1.822 178.100 176.300 -0.036 0.000 0.997 15 D CA 1.940 55.930 54.000 -0.017 0.000 0.834 15 D CB -0.275 40.524 40.800 -0.002 0.000 0.956 15 D HN 0.530 nan 8.370 nan 0.000 0.448 16 W N 0.628 121.816 121.300 -0.187 0.000 2.317 16 W HA -0.179 4.481 4.660 -0.000 0.000 0.318 16 W C 2.186 178.476 176.519 -0.382 0.000 1.227 16 W CA 1.513 58.702 57.345 -0.259 0.000 1.269 16 W CB -0.417 28.899 29.460 -0.240 0.000 1.155 16 W HN 0.041 nan 8.180 nan 0.000 0.484 17 L N -0.752 120.469 121.223 -0.003 0.000 2.093 17 L HA -0.242 4.098 4.340 -0.000 0.000 0.208 17 L C 2.232 178.885 176.870 -0.362 0.000 1.085 17 L CA 1.091 55.797 54.840 -0.224 0.000 0.755 17 L CB -1.238 40.868 42.059 0.079 0.000 0.904 17 L HN -0.126 nan 8.230 nan 0.000 0.435 18 V N -0.024 119.790 119.914 -0.166 0.000 2.261 18 V HA -0.304 3.816 4.120 -0.000 0.000 0.246 18 V C 2.677 178.621 176.094 -0.250 0.000 1.047 18 V CA 2.121 64.345 62.300 -0.127 0.000 1.015 18 V CB -0.632 31.161 31.823 -0.050 0.000 0.642 18 V HN 0.468 nan 8.190 nan 0.000 0.446 19 R N -0.166 120.141 120.500 -0.321 0.000 2.073 19 R HA -0.130 4.210 4.340 -0.000 0.000 0.234 19 R C 2.101 178.085 176.300 -0.527 0.000 1.134 19 R CA 2.034 57.909 56.100 -0.374 0.000 0.952 19 R CB -0.289 29.793 30.300 -0.363 0.000 0.850 19 R HN 0.376 nan 8.270 nan 0.000 0.433 20 V N -0.264 119.141 119.914 -0.849 0.000 2.446 20 V HA -0.049 4.071 4.120 -0.000 0.000 0.244 20 V C 1.811 177.470 176.094 -0.724 0.000 1.039 20 V CA 1.467 63.146 62.300 -1.035 0.000 1.045 20 V CB -0.340 30.296 31.823 -1.979 0.000 0.681 20 V HN 0.309 nan 8.190 nan 0.000 0.459 21 F N 0.073 119.540 119.950 -0.805 0.000 2.746 21 F HA 0.387 4.914 4.527 -0.000 0.000 0.297 21 F C 1.853 177.294 175.800 -0.597 0.000 1.113 21 F CA 0.374 57.870 58.000 -0.841 0.000 1.367 21 F CB 0.427 38.633 39.000 -1.324 0.000 1.111 21 F HN 0.346 nan 8.300 nan 0.000 0.590 22 G N 1.169 109.804 108.800 -0.275 0.000 2.176 22 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.252 22 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.252 22 G C 0.065 175.058 174.900 0.155 0.000 1.024 22 G CA -0.439 44.615 45.100 -0.075 0.000 0.755 22 G HN 0.100 nan 8.290 nan 0.000 0.507 23 F N -0.102 119.879 119.950 0.052 0.000 2.440 23 F HA 0.576 5.103 4.527 -0.000 0.000 0.323 23 F C 1.222 177.035 175.800 0.021 0.000 1.192 23 F CA -1.121 56.919 58.000 0.066 0.000 1.252 23 F CB 0.586 39.649 39.000 0.104 0.000 1.214 23 F HN 0.184 nan 8.300 nan 0.000 0.578 24 R N 1.893 122.523 120.500 0.217 0.000 2.437 24 R HA 0.378 4.718 4.340 -0.000 0.000 0.310 24 R C -1.137 175.200 176.300 0.061 0.000 0.955 24 R CA -0.774 55.385 56.100 0.098 0.000 0.851 24 R CB 1.135 31.470 30.300 0.059 0.000 1.161 24 R HN 0.710 nan 8.270 nan 0.000 0.446 25 L N 6.518 127.764 121.223 0.040 0.000 2.477 25 L HA 0.023 4.363 4.340 -0.000 0.000 0.272 25 L C 0.458 177.322 176.870 -0.009 0.000 1.157 25 L CA 0.337 55.185 54.840 0.012 0.000 0.889 25 L CB 0.708 42.768 42.059 0.002 0.000 1.158 25 L HN 0.874 nan 8.230 nan 0.000 0.473 26 L N 5.717 126.923 121.223 -0.028 0.000 2.388 26 L HA 0.264 4.604 4.340 -0.000 0.000 0.209 26 L C 0.126 176.972 176.870 -0.039 0.000 1.061 26 L CA 0.326 55.143 54.840 -0.038 0.000 0.834 26 L CB 0.425 42.448 42.059 -0.059 0.000 1.029 26 L HN 0.508 nan 8.230 nan 0.000 0.473 27 L N 0.139 121.326 121.223 -0.060 0.000 2.545 27 L HA 0.453 4.793 4.340 -0.000 0.000 0.258 27 L C -1.549 175.253 176.870 -0.114 0.000 0.942 27 L CA -0.638 54.161 54.840 -0.068 0.000 0.855 27 L CB 1.906 43.930 42.059 -0.058 0.000 1.374 27 L HN 0.075 nan 8.230 nan 0.000 0.411 28 R N 2.712 123.165 120.500 -0.077 0.000 2.744 28 R HA 0.747 5.087 4.340 -0.000 0.000 0.279 28 R C -1.512 174.774 176.300 -0.023 0.000 0.977 28 R CA -0.707 55.346 56.100 -0.078 0.000 0.906 28 R CB 1.752 32.028 30.300 -0.040 0.000 1.197 28 R HN 0.625 nan 8.270 nan 0.000 0.463 29 Q N 2.405 122.211 119.800 0.010 0.000 2.315 29 Q HA 0.491 4.831 4.340 -0.000 0.000 0.273 29 Q C -2.562 173.485 176.000 0.078 0.000 1.053 29 Q CA -2.422 53.428 55.803 0.079 0.000 0.817 29 Q CB 2.975 31.824 28.738 0.184 0.000 1.326 29 Q HN 0.578 nan 8.270 nan 0.000 0.423 30 P HA 0.147 nan 4.420 nan 0.000 0.289 30 P C -0.358 176.961 177.300 0.032 0.000 1.299 30 P CA 0.066 63.194 63.100 0.047 0.000 0.766 30 P CB 0.688 32.412 31.700 0.039 0.000 1.226 31 A N -0.213 122.623 122.820 0.026 0.000 1.930 31 A HA 0.004 4.324 4.320 -0.000 0.000 0.217 31 A C 1.184 178.777 177.584 0.014 0.000 1.175 31 A CA 1.422 53.470 52.037 0.018 0.000 0.627 31 A CB -0.942 18.068 19.000 0.017 0.000 0.815 31 A HN 0.476 nan 8.150 nan 0.000 0.443 32 I N -1.922 118.657 120.570 0.016 0.000 2.474 32 I HA 0.606 4.776 4.170 -0.000 0.000 0.294 32 I C 0.734 176.860 176.117 0.015 0.000 1.005 32 I CA 0.681 61.989 61.300 0.013 0.000 1.113 32 I CB 1.789 39.796 38.000 0.011 0.000 1.289 32 I HN 0.553 nan 8.210 nan 0.000 0.436 33 G N 3.430 112.238 108.800 0.013 0.000 2.545 33 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.216 33 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.216 33 G C -0.137 174.773 174.900 0.016 0.000 1.314 33 G CA -0.433 44.675 45.100 0.014 0.000 0.906 33 G HN 0.905 nan 8.290 nan 0.000 0.563 34 T N -0.787 113.778 114.554 0.019 0.000 2.919 34 T HA 0.554 4.904 4.350 -0.000 0.000 0.302 34 T C 0.940 175.658 174.700 0.029 0.000 1.031 34 T CA -0.014 62.100 62.100 0.022 0.000 1.127 34 T CB 0.657 69.539 68.868 0.023 0.000 0.952 34 T HN 0.805 nan 8.240 nan 0.000 0.540 35 I N 3.251 123.839 120.570 0.029 0.000 2.556 35 I HA 0.167 4.337 4.170 -0.000 0.000 0.284 35 I C 1.714 177.867 176.117 0.060 0.000 1.114 35 I CA -0.275 61.048 61.300 0.037 0.000 1.418 35 I CB 0.745 38.758 38.000 0.022 0.000 1.394 35 I HN 0.749 nan 8.210 nan 0.000 0.552 36 R N 3.258 123.808 120.500 0.083 0.000 2.225 36 R HA 0.164 4.504 4.340 -0.000 0.000 0.194 36 R C 0.354 176.765 176.300 0.185 0.000 0.957 36 R CA 0.160 56.326 56.100 0.111 0.000 1.042 36 R CB 0.369 30.728 30.300 0.098 0.000 1.004 36 R HN 0.618 nan 8.270 nan 0.000 0.509 37 H N -0.420 118.686 119.070 0.060 0.000 2.947 37 H HA 0.570 5.126 4.556 -0.000 0.000 0.354 37 H C -2.131 173.232 175.328 0.059 0.000 1.085 37 H CA -0.576 55.514 56.048 0.070 0.000 1.253 37 H CB 2.173 31.981 29.762 0.076 0.000 1.757 37 H HN 0.104 nan 8.280 nan 0.000 0.523 38 A N 4.491 127.096 122.820 -0.358 0.000 2.486 38 A HA 0.391 4.711 4.320 -0.000 0.000 0.300 38 A C -1.433 175.965 177.584 -0.310 0.000 1.048 38 A CA -0.879 50.945 52.037 -0.354 0.000 0.696 38 A CB 1.777 20.709 19.000 -0.113 0.000 1.278 38 A HN 0.710 nan 8.150 nan 0.000 0.405 39 D N 1.716 121.962 120.400 -0.258 0.000 2.217 39 D HA 0.556 5.196 4.640 -0.000 0.000 0.243 39 D C -0.836 175.428 176.300 -0.060 0.000 1.054 39 D CA 0.147 54.079 54.000 -0.114 0.000 0.838 39 D CB 1.800 42.546 40.800 -0.091 0.000 1.162 39 D HN 0.419 nan 8.370 nan 0.000 0.472 40 L N 1.708 122.914 121.223 -0.028 0.000 2.356 40 L HA 0.284 4.624 4.340 -0.000 0.000 0.277 40 L C -0.069 176.742 176.870 -0.098 0.000 0.996 40 L CA -1.014 53.821 54.840 -0.008 0.000 0.822 40 L CB 2.000 44.124 42.059 0.108 0.000 1.256 40 L HN 0.167 nan 8.230 nan 0.000 0.413 41 D N 0.831 121.178 120.400 -0.090 0.000 2.264 41 D HA 0.164 4.804 4.640 -0.000 0.000 0.250 41 D C 0.988 177.183 176.300 -0.175 0.000 1.113 41 D CA -0.118 53.797 54.000 -0.142 0.000 0.871 41 D CB 1.674 42.411 40.800 -0.106 0.000 1.167 41 D HN 0.651 nan 8.370 nan 0.000 0.447 42 T N 0.386 114.778 114.554 -0.270 0.000 3.044 42 T HA 0.323 4.673 4.350 -0.000 0.000 0.250 42 T C 1.447 176.147 174.700 0.001 0.000 1.081 42 T CA 0.557 62.482 62.100 -0.291 0.000 1.040 42 T CB 0.218 68.818 68.868 -0.447 0.000 0.962 42 T HN 0.611 nan 8.240 nan 0.000 0.506 43 G N 0.490 109.290 108.800 0.001 0.000 2.234 43 G HA2 0.012 3.972 3.960 -0.000 0.000 0.235 43 G HA3 0.012 3.972 3.960 -0.000 0.000 0.235 43 G C 0.553 175.497 174.900 0.074 0.000 0.997 43 G CA -0.377 44.759 45.100 0.061 0.000 0.623 43 G HN 1.463 nan 8.290 nan 0.000 0.514 44 G N -0.432 108.396 108.800 0.048 0.000 4.101 44 G HA2 0.778 4.738 3.960 -0.000 0.000 0.262 44 G HA3 0.778 4.738 3.960 -0.000 0.000 0.262 44 G C 0.333 175.243 174.900 0.016 0.000 1.181 44 G CA 1.380 46.516 45.100 0.060 0.000 0.640 44 G HN 2.099 nan 8.290 nan 0.000 0.467 45 G N -0.076 108.740 108.800 0.027 0.000 2.375 45 G HA2 0.198 4.158 3.960 -0.000 0.000 0.663 45 G HA3 0.198 4.158 3.960 -0.000 0.000 0.663 45 G C -1.107 173.733 174.900 -0.101 0.000 1.391 45 G CA -0.936 44.151 45.100 -0.022 0.000 0.949 45 G HN 0.632 nan 8.290 nan 0.000 0.646 46 I N 0.254 120.768 120.570 -0.094 0.000 2.441 46 I HA 0.510 4.680 4.170 -0.000 0.000 0.295 46 I C 0.287 176.349 176.117 -0.092 0.000 0.994 46 I CA -1.243 59.984 61.300 -0.122 0.000 1.144 46 I CB 2.100 40.036 38.000 -0.108 0.000 1.314 46 I HN 0.340 nan 8.210 nan 0.000 0.445 47 V N 6.834 126.701 119.914 -0.078 0.000 2.370 47 V HA 0.296 4.416 4.120 -0.000 0.000 0.279 47 V C 0.107 176.237 176.094 0.060 0.000 1.029 47 V CA -0.468 61.854 62.300 0.036 0.000 0.870 47 V CB 1.410 33.340 31.823 0.178 0.000 0.984 47 V HN 0.667 nan 8.190 nan 0.000 0.451 48 M N 6.602 126.240 119.600 0.065 0.000 2.069 48 M HA 0.442 4.922 4.480 -0.000 0.000 0.349 48 M C -1.074 175.338 176.300 0.186 0.000 1.194 48 M CA -0.344 55.016 55.300 0.101 0.000 1.081 48 M CB 1.003 33.630 32.600 0.046 0.000 1.500 48 M HN 0.428 nan 8.290 nan 0.000 0.438 49 V N 6.715 126.752 119.914 0.206 0.000 2.461 49 V HA 0.442 4.562 4.120 -0.000 0.000 0.275 49 V C 0.249 176.518 176.094 0.292 0.000 1.047 49 V CA -0.192 62.276 62.300 0.281 0.000 0.955 49 V CB 0.857 32.780 31.823 0.167 0.000 0.988 49 V HN 0.816 nan 8.190 nan 0.000 0.471 50 R N 3.452 124.132 120.500 0.301 0.000 2.750 50 R HA 0.505 4.845 4.340 -0.000 0.000 0.281 50 R C -0.319 176.097 176.300 0.193 0.000 0.972 50 R CA -1.071 55.169 56.100 0.233 0.000 0.912 50 R CB 2.472 32.876 30.300 0.173 0.000 1.187 50 R HN 0.623 nan 8.270 nan 0.000 0.464 51 R N 0.862 121.444 120.500 0.137 0.000 2.537 51 R HA 0.060 4.400 4.340 -0.000 0.000 0.280 51 R C -0.476 175.834 176.300 0.016 0.000 1.058 51 R CA 0.194 56.345 56.100 0.084 0.000 1.057 51 R CB 0.620 30.958 30.300 0.063 0.000 0.973 51 R HN 0.471 nan 8.270 nan 0.000 0.438 52 T N 3.025 117.539 114.554 -0.068 0.000 2.891 52 T HA 0.083 4.433 4.350 -0.000 0.000 0.296 52 T C 1.148 175.789 174.700 -0.100 0.000 1.025 52 T CA 1.481 63.461 62.100 -0.199 0.000 1.149 52 T CB 0.560 69.182 68.868 -0.410 0.000 1.007 52 T HN 0.884 nan 8.240 nan 0.000 0.528 53 G N 3.359 112.113 108.800 -0.077 0.000 2.176 53 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.253 53 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.253 53 G C 0.010 174.903 174.900 -0.012 0.000 0.979 53 G CA 0.098 45.177 45.100 -0.034 0.000 0.641 53 G HN 0.738 nan 8.290 nan 0.000 0.530 54 E N 1.336 121.535 120.200 -0.002 0.000 3.568 54 E HA 0.257 4.607 4.350 -0.000 0.000 0.213 54 E C -2.440 174.175 176.600 0.026 0.000 1.197 54 E CA -1.634 54.772 56.400 0.011 0.000 1.126 54 E CB 1.689 31.401 29.700 0.021 0.000 1.285 54 E HN 0.400 nan 8.360 nan 0.000 0.418 55 P HA -0.086 nan 4.420 nan 0.000 0.272 55 P C 0.253 177.591 177.300 0.064 0.000 1.240 55 P CA -0.238 62.894 63.100 0.052 0.000 0.791 55 P CB 0.985 32.708 31.700 0.039 0.000 0.978 56 Y N 0.417 120.693 120.300 -0.039 0.000 2.224 56 Y HA -0.061 4.489 4.550 -0.000 0.000 0.289 56 Y C 1.243 177.111 175.900 -0.053 0.000 1.146 56 Y CA 1.925 59.986 58.100 -0.065 0.000 1.182 56 Y CB -0.101 38.327 38.460 -0.053 0.000 0.983 56 Y HN 0.435 nan 8.280 nan 0.000 0.524 57 T N -1.820 112.668 114.554 -0.110 0.000 2.696 57 T HA 0.391 4.741 4.350 -0.000 0.000 0.291 57 T C -1.383 173.271 174.700 -0.076 0.000 1.095 57 T CA -0.189 61.797 62.100 -0.191 0.000 1.026 57 T CB 0.479 69.222 68.868 -0.208 0.000 1.390 57 T HN -0.051 nan 8.240 nan 0.000 0.513 58 V N 3.271 123.140 119.914 -0.074 0.000 2.752 58 V HA 0.446 4.566 4.120 -0.000 0.000 0.306 58 V C -0.036 176.046 176.094 -0.020 0.000 1.099 58 V CA 1.501 63.775 62.300 -0.043 0.000 1.240 58 V CB 0.154 31.953 31.823 -0.040 0.000 0.887 58 V HN 1.092 nan 8.190 nan 0.000 0.499 59 S N 6.059 121.751 115.700 -0.014 0.000 2.607 59 S HA 0.482 4.952 4.470 -0.000 0.000 0.273 59 S C -0.672 173.925 174.600 -0.005 0.000 1.148 59 S CA -0.713 57.485 58.200 -0.004 0.000 0.833 59 S CB 1.226 64.428 63.200 0.003 0.000 1.130 59 S HN 1.054 nan 8.310 nan 0.000 0.470 60 C N 2.034 121.333 119.300 -0.002 0.000 2.401 60 C HA 0.810 5.270 4.460 -0.000 0.000 0.365 60 C C 1.098 176.088 174.990 0.001 0.000 1.250 60 C CA 0.065 59.082 59.018 -0.002 0.000 2.131 60 C CB -0.420 27.319 27.740 -0.002 0.000 2.445 60 C HN 1.139 nan 8.230 nan 0.000 0.550 61 A N 4.001 126.821 122.820 0.000 0.000 2.488 61 A HA 0.628 4.948 4.320 -0.000 0.000 0.249 61 A C 0.535 178.123 177.584 0.006 0.000 1.083 61 A CA 0.665 52.704 52.037 0.003 0.000 0.768 61 A CB -0.283 18.718 19.000 0.001 0.000 1.017 61 A HN 1.839 nan 8.150 nan 0.000 0.496 62 G N 0.346 109.153 108.800 0.011 0.000 2.356 62 G HA2 0.589 4.549 3.960 -0.000 0.000 0.294 62 G HA3 0.589 4.549 3.960 -0.000 0.000 0.294 62 G C -0.189 174.727 174.900 0.027 0.000 1.423 62 G CA -0.067 45.041 45.100 0.014 0.000 0.806 62 G HN 1.317 nan 8.290 nan 0.000 0.527 63 G N -1.321 107.496 108.800 0.030 0.000 2.572 63 G HA2 0.457 4.417 3.960 -0.000 0.000 0.261 63 G HA3 0.457 4.417 3.960 -0.000 0.000 0.261 63 G C -0.310 174.645 174.900 0.092 0.000 1.197 63 G CA -0.323 44.807 45.100 0.051 0.000 0.870 63 G HN 0.883 nan 8.290 nan 0.000 0.548 64 H N -0.116 118.947 119.070 -0.010 0.000 2.944 64 H HA 0.406 4.962 4.556 0.000 0.000 0.278 64 H C 0.734 176.051 175.328 -0.018 0.000 1.083 64 H CA 0.144 56.185 56.048 -0.011 0.000 1.479 64 H CB -0.020 29.731 29.762 -0.018 0.000 1.486 64 H HN 0.520 nan 8.280 nan 0.000 0.493 65 T N 1.812 116.284 114.554 -0.137 0.000 2.940 65 T HA 0.406 4.756 4.350 -0.000 0.000 0.288 65 T C -0.015 174.557 174.700 -0.214 0.000 1.033 65 T CA -0.942 61.053 62.100 -0.176 0.000 1.033 65 T CB 0.503 69.329 68.868 -0.070 0.000 1.079 65 T HN 0.616 nan 8.240 nan 0.000 0.496 66 C N 3.339 122.534 119.300 -0.175 0.000 2.632 66 C HA 0.481 4.941 4.460 -0.000 0.000 0.415 66 C C 0.732 175.746 174.990 0.040 0.000 1.332 66 C CA -0.716 58.256 59.018 -0.077 0.000 1.874 66 C CB -0.778 26.896 27.740 -0.109 0.000 2.596 66 C HN 0.720 nan 8.230 nan 0.000 0.590 67 K N 2.483 123.005 120.400 0.203 0.000 2.156 67 K HA 0.395 4.715 4.320 -0.000 0.000 0.250 67 K C -0.328 176.190 176.600 -0.136 0.000 0.955 67 K CA -0.500 55.741 56.287 -0.076 0.000 0.855 67 K CB 1.140 33.450 32.500 -0.317 0.000 1.101 67 K HN 0.582 nan 8.250 nan 0.000 0.434 68 Q N 1.898 121.584 119.800 -0.191 0.000 2.290 68 Q HA 0.346 4.686 4.340 -0.000 0.000 0.259 68 Q C -1.027 174.754 176.000 -0.365 0.000 0.941 68 Q CA -0.684 54.984 55.803 -0.226 0.000 0.912 68 Q CB 1.533 30.179 28.738 -0.153 0.000 1.244 68 Q HN 0.305 nan 8.270 nan 0.000 0.441 69 V N 5.333 124.928 119.914 -0.533 0.000 2.513 69 V HA 0.546 4.666 4.120 -0.000 0.000 0.299 69 V C 0.118 175.905 176.094 -0.512 0.000 1.035 69 V CA -0.705 61.189 62.300 -0.677 0.000 0.889 69 V CB 1.842 32.855 31.823 -1.350 0.000 0.988 69 V HN 0.610 nan 8.190 nan 0.000 0.440 70 I N 4.360 124.664 120.570 -0.443 0.000 2.378 70 I HA 0.609 4.779 4.170 -0.000 0.000 0.291 70 I C -0.814 175.030 176.117 -0.454 0.000 0.992 70 I CA -0.708 60.342 61.300 -0.418 0.000 1.154 70 I CB 1.877 39.618 38.000 -0.432 0.000 1.315 70 I HN 0.284 nan 8.210 nan 0.000 0.448 71 V N 5.118 124.809 119.914 -0.372 0.000 2.638 71 V HA 0.348 4.468 4.120 -0.000 0.000 0.306 71 V C -0.916 175.251 176.094 0.121 0.000 1.052 71 V CA -0.770 61.409 62.300 -0.202 0.000 0.885 71 V CB 1.819 33.597 31.823 -0.075 0.000 0.999 71 V HN 0.655 nan 8.190 nan 0.000 0.424 72 W N 3.966 125.185 121.300 -0.135 0.000 2.351 72 W HA 0.693 5.352 4.660 -0.000 0.000 0.311 72 W C -0.136 176.275 176.519 -0.179 0.000 1.168 72 W CA -0.946 56.263 57.345 -0.226 0.000 1.200 72 W CB 1.913 31.089 29.460 -0.472 0.000 1.221 72 W HN 0.570 nan 8.180 nan 0.000 0.519 73 V N -0.170 119.851 119.914 0.179 0.000 2.914 73 V HA 0.435 4.555 4.120 -0.000 0.000 0.314 73 V C 0.520 176.847 176.094 0.388 0.000 1.084 73 V CA -0.650 61.786 62.300 0.227 0.000 0.963 73 V CB 1.539 33.426 31.823 0.107 0.000 1.025 73 V HN 0.695 nan 8.190 nan 0.000 0.432 74 S N 0.515 116.447 115.700 0.388 0.000 2.362 74 S HA 0.017 4.487 4.470 -0.000 0.000 0.221 74 S C 0.685 175.373 174.600 0.147 0.000 1.032 74 S CA 1.242 59.586 58.200 0.240 0.000 0.973 74 S CB -0.259 63.021 63.200 0.134 0.000 0.849 74 S HN 0.902 nan 8.310 nan 0.000 0.465 75 D N 1.079 121.573 120.400 0.156 0.000 2.460 75 D HA 0.364 5.004 4.640 -0.000 0.000 0.268 75 D C 0.524 176.928 176.300 0.173 0.000 1.153 75 D CA -0.350 53.728 54.000 0.130 0.000 0.929 75 D CB 1.174 42.037 40.800 0.105 0.000 1.015 75 D HN 0.043 nan 8.370 nan 0.000 0.502 76 V N 3.285 123.302 119.914 0.172 0.000 2.626 76 V HA -0.130 3.990 4.120 -0.000 0.000 0.252 76 V C 1.429 177.669 176.094 0.244 0.000 1.067 76 V CA 1.653 64.091 62.300 0.230 0.000 1.081 76 V CB 0.015 31.964 31.823 0.210 0.000 0.686 76 V HN 0.477 nan 8.190 nan 0.000 0.468 77 D N -0.562 119.930 120.400 0.154 0.000 2.097 77 D HA -0.194 4.446 4.640 -0.000 0.000 0.197 77 D C 1.994 178.382 176.300 0.147 0.000 0.984 77 D CA 1.569 55.646 54.000 0.128 0.000 0.826 77 D CB 0.031 40.874 40.800 0.073 0.000 0.973 77 D HN 0.566 nan 8.370 nan 0.000 0.460 78 E N -0.020 120.251 120.200 0.118 0.000 2.150 78 E HA -0.192 4.158 4.350 -0.000 0.000 0.193 78 E C 1.977 178.615 176.600 0.064 0.000 0.985 78 E CA 0.686 57.129 56.400 0.073 0.000 0.814 78 E CB 0.061 29.794 29.700 0.056 0.000 0.752 78 E HN 0.344 nan 8.360 nan 0.000 0.466 79 H N -0.893 118.206 119.070 0.049 0.000 2.321 79 H HA -0.156 4.400 4.556 0.000 0.000 0.300 79 H C 1.818 177.149 175.328 0.005 0.000 1.087 79 H CA 2.032 58.091 56.048 0.017 0.000 1.319 79 H CB -0.201 29.584 29.762 0.038 0.000 1.379 79 H HN 0.186 nan 8.280 nan 0.000 0.501 80 F N -0.158 119.782 119.950 -0.016 0.000 2.171 80 F HA -0.180 4.347 4.527 0.000 0.000 0.300 80 F C 2.242 177.880 175.800 -0.269 0.000 1.090 80 F CA 1.369 59.111 58.000 -0.431 0.000 1.293 80 F CB -0.267 38.381 39.000 -0.586 0.000 1.013 80 F HN 0.209 nan 8.300 nan 0.000 0.486 81 M N 0.509 120.017 119.600 -0.153 0.000 2.175 81 M HA -0.105 4.375 4.480 -0.000 0.000 0.264 81 M C 2.339 178.484 176.300 -0.258 0.000 1.063 81 M CA 1.638 56.810 55.300 -0.213 0.000 1.119 81 M CB -0.508 32.055 32.600 -0.063 0.000 1.377 81 M HN 0.184 nan 8.290 nan 0.000 0.415 82 R N -1.049 119.309 120.500 -0.238 0.000 2.075 82 R HA -0.062 4.278 4.340 -0.000 0.000 0.232 82 R C 1.979 178.090 176.300 -0.315 0.000 1.126 82 R CA 1.965 57.905 56.100 -0.267 0.000 0.963 82 R CB -0.429 29.702 30.300 -0.282 0.000 0.858 82 R HN 0.286 nan 8.270 nan 0.000 0.435 83 S N -0.030 115.476 115.700 -0.322 0.000 2.359 83 S HA -0.178 4.292 4.470 -0.000 0.000 0.224 83 S C 1.945 176.372 174.600 -0.289 0.000 1.035 83 S CA 1.867 59.916 58.200 -0.251 0.000 1.018 83 S CB -0.471 62.723 63.200 -0.010 0.000 0.876 83 S HN 0.746 nan 8.310 nan 0.000 0.448 84 T N 1.112 115.406 114.554 -0.433 0.000 2.708 84 T HA 0.022 4.372 4.350 -0.000 0.000 0.266 84 T C 1.944 176.491 174.700 -0.255 0.000 1.037 84 T CA 1.168 63.031 62.100 -0.396 0.000 1.146 84 T CB -0.677 67.838 68.868 -0.587 0.000 0.865 84 T HN 0.341 nan 8.240 nan 0.000 0.435 85 A N 1.741 124.413 122.820 -0.247 0.000 2.019 85 A HA 0.387 4.707 4.320 -0.000 0.000 0.219 85 A C 2.599 180.074 177.584 -0.181 0.000 1.164 85 A CA 1.570 53.495 52.037 -0.186 0.000 0.644 85 A CB -1.118 17.779 19.000 -0.172 0.000 0.805 85 A HN 0.800 nan 8.150 nan 0.000 0.449 86 A N -1.840 120.843 122.820 -0.228 0.000 2.208 86 A HA 0.411 4.731 4.320 -0.000 0.000 0.209 86 A C 1.774 179.247 177.584 -0.185 0.000 1.161 86 A CA 1.157 53.043 52.037 -0.253 0.000 0.782 86 A CB -0.861 17.901 19.000 -0.397 0.000 0.816 86 A HN 1.858 nan 8.150 nan 0.000 0.477 87 G N -1.577 107.145 108.800 -0.131 0.000 2.143 87 G HA2 0.074 4.034 3.960 -0.000 0.000 0.248 87 G HA3 0.074 4.034 3.960 -0.000 0.000 0.248 87 G C 0.461 175.377 174.900 0.026 0.000 0.991 87 G CA 0.375 45.444 45.100 -0.051 0.000 0.689 87 G HN 1.575 nan 8.290 nan 0.000 0.522 88 A N -0.090 122.744 122.820 0.024 0.000 2.466 88 A HA 0.467 4.787 4.320 -0.000 0.000 0.238 88 A C 0.410 178.109 177.584 0.191 0.000 1.074 88 A CA 0.295 52.455 52.037 0.204 0.000 0.774 88 A CB 0.327 19.453 19.000 0.210 0.000 1.015 88 A HN 0.294 nan 8.150 nan 0.000 0.498 89 D N 2.103 122.648 120.400 0.241 0.000 2.374 89 D HA 0.215 4.855 4.640 -0.000 0.000 0.240 89 D C 0.038 176.487 176.300 0.249 0.000 1.229 89 D CA 0.226 54.341 54.000 0.193 0.000 0.895 89 D CB 0.403 41.295 40.800 0.154 0.000 1.046 89 D HN 0.223 nan 8.370 nan 0.000 0.498 90 I N 2.906 123.615 120.570 0.230 0.000 2.452 90 I HA -0.038 4.132 4.170 -0.000 0.000 0.287 90 I C 1.580 177.854 176.117 0.262 0.000 1.079 90 I CA -0.091 61.395 61.300 0.309 0.000 1.387 90 I CB 1.146 39.326 38.000 0.301 0.000 1.404 90 I HN 0.129 nan 8.210 nan 0.000 0.522 91 V N 5.348 125.433 119.914 0.286 0.000 2.492 91 V HA 0.036 4.156 4.120 -0.000 0.000 0.241 91 V C 0.901 177.116 176.094 0.202 0.000 1.041 91 V CA 1.002 63.429 62.300 0.211 0.000 1.057 91 V CB -0.197 31.740 31.823 0.191 0.000 0.711 91 V HN 0.686 nan 8.190 nan 0.000 0.468 92 Q N 0.994 120.946 119.800 0.254 0.000 2.309 92 Q HA 0.358 4.698 4.340 -0.000 0.000 0.270 92 Q C -2.715 173.455 176.000 0.284 0.000 1.023 92 Q CA -1.928 54.006 55.803 0.219 0.000 0.758 92 Q CB 2.589 31.435 28.738 0.181 0.000 1.247 92 Q HN 0.264 nan 8.270 nan 0.000 0.455 93 P HA 0.007 nan 4.420 nan 0.000 0.272 93 P C 0.012 177.256 177.300 -0.093 0.000 1.223 93 P CA -0.660 62.520 63.100 0.133 0.000 0.784 93 P CB 0.818 32.581 31.700 0.106 0.000 0.923 94 L N 2.666 123.523 121.223 -0.610 0.000 2.640 94 L HA -0.033 4.307 4.340 -0.000 0.000 0.280 94 L C 0.561 177.276 176.870 -0.259 0.000 1.229 94 L CA 1.385 55.898 54.840 -0.546 0.000 0.919 94 L CB -0.805 40.569 42.059 -1.142 0.000 1.168 94 L HN 0.512 nan 8.230 nan 0.000 0.496 95 Q N 2.442 122.179 119.800 -0.104 0.000 2.534 95 Q HA 0.498 4.838 4.340 -0.000 0.000 0.290 95 Q C -1.668 174.314 176.000 -0.029 0.000 0.991 95 Q CA -1.113 54.655 55.803 -0.058 0.000 0.783 95 Q CB 1.377 30.100 28.738 -0.025 0.000 1.470 95 Q HN 0.453 nan 8.270 nan 0.000 0.406 96 D N 1.191 121.576 120.400 -0.025 0.000 2.302 96 D HA 0.387 5.027 4.640 -0.000 0.000 0.248 96 D C -0.767 175.526 176.300 -0.011 0.000 1.094 96 D CA -0.050 53.940 54.000 -0.018 0.000 0.897 96 D CB 1.272 42.061 40.800 -0.019 0.000 1.200 96 D HN 0.305 nan 8.370 nan 0.000 0.429 97 K N 1.448 121.841 120.400 -0.012 0.000 2.426 97 K HA 0.395 4.715 4.320 -0.000 0.000 0.251 97 K C -2.594 173.998 176.600 -0.014 0.000 0.941 97 K CA -1.862 54.420 56.287 -0.008 0.000 0.808 97 K CB 2.117 34.616 32.500 -0.003 0.000 1.265 97 K HN 0.049 nan 8.250 nan 0.000 0.432 98 P HA -0.264 nan 4.420 nan 0.000 0.265 98 P C 0.034 177.323 177.300 -0.020 0.000 1.151 98 P CA 1.473 64.566 63.100 -0.012 0.000 0.755 98 P CB -0.006 31.690 31.700 -0.007 0.000 0.756 99 W N -0.065 121.223 121.300 -0.020 0.000 3.689 99 W HA -0.123 4.537 4.660 -0.000 0.000 0.320 99 W C 1.396 177.895 176.519 -0.033 0.000 0.077 99 W CA 0.349 57.678 57.345 -0.028 0.000 0.451 99 W CB -1.960 27.479 29.460 -0.035 0.000 0.862 99 W HN 0.752 nan 8.180 nan 0.000 0.437 100 G N 0.488 109.261 108.800 -0.044 0.000 3.523 100 G HA2 0.564 4.524 3.960 -0.000 0.000 0.270 100 G HA3 0.564 4.524 3.960 -0.000 0.000 0.270 100 G C 0.062 174.927 174.900 -0.057 0.000 1.134 100 G CA 0.296 45.369 45.100 -0.046 0.000 0.825 100 G HN 1.104 nan 8.290 nan 0.000 0.534 101 L N 1.163 122.350 121.223 -0.060 0.000 2.410 101 L HA 0.325 4.665 4.340 -0.000 0.000 0.273 101 L C 0.674 177.520 176.870 -0.040 0.000 1.144 101 L CA 0.462 55.259 54.840 -0.070 0.000 0.863 101 L CB 0.729 42.749 42.059 -0.066 0.000 1.140 101 L HN 0.005 nan 8.230 nan 0.000 0.463 102 R N 4.267 124.747 120.500 -0.033 0.000 2.422 102 R HA 0.354 4.694 4.340 -0.000 0.000 0.307 102 R C -0.937 175.388 176.300 0.041 0.000 1.004 102 R CA -0.507 55.593 56.100 0.001 0.000 0.882 102 R CB 1.738 32.041 30.300 0.006 0.000 1.164 102 R HN 0.793 nan 8.270 nan 0.000 0.489 103 Q N 2.950 122.790 119.800 0.066 0.000 2.456 103 Q HA 0.521 4.861 4.340 -0.000 0.000 0.283 103 Q C -1.542 174.589 176.000 0.217 0.000 1.084 103 Q CA -0.988 54.893 55.803 0.130 0.000 0.801 103 Q CB 2.353 31.138 28.738 0.079 0.000 1.434 103 Q HN 0.540 nan 8.270 nan 0.000 0.419 104 Y N -0.327 120.061 120.300 0.148 0.000 2.644 104 Y HA 0.844 5.394 4.550 -0.000 0.000 0.338 104 Y C -2.229 173.847 175.900 0.294 0.000 1.119 104 Y CA -1.444 56.770 58.100 0.189 0.000 1.060 104 Y CB 1.661 40.244 38.460 0.204 0.000 1.294 104 Y HN 0.674 nan 8.280 nan 0.000 0.472 105 L N 2.680 124.108 121.223 0.342 0.000 2.410 105 L HA 0.827 5.167 4.340 -0.000 0.000 0.270 105 L C -1.624 175.509 176.870 0.437 0.000 0.983 105 L CA -0.830 54.160 54.840 0.249 0.000 0.822 105 L CB 1.970 44.145 42.059 0.194 0.000 1.285 105 L HN 0.815 nan 8.230 nan 0.000 0.409 106 V N 5.396 125.585 119.914 0.459 0.000 2.841 106 V HA 0.649 4.769 4.120 -0.000 0.000 0.310 106 V C -1.010 175.402 176.094 0.530 0.000 1.090 106 V CA -0.711 61.929 62.300 0.567 0.000 0.930 106 V CB 2.101 34.396 31.823 0.786 0.000 1.014 106 V HN 0.910 nan 8.190 nan 0.000 0.425 107 R N 3.780 124.528 120.500 0.414 0.000 2.265 107 R HA 0.468 4.808 4.340 -0.000 0.000 0.319 107 R C -0.373 176.090 176.300 0.272 0.000 1.006 107 R CA -0.433 55.866 56.100 0.331 0.000 0.880 107 R CB 1.050 31.464 30.300 0.190 0.000 1.077 107 R HN 0.978 nan 8.270 nan 0.000 0.454 108 D N 3.912 124.445 120.400 0.222 0.000 2.447 108 D HA -0.052 4.588 4.640 -0.000 0.000 0.265 108 D C 1.386 177.366 176.300 -0.533 0.000 1.250 108 D CA -0.554 53.227 54.000 -0.364 0.000 1.046 108 D CB 0.421 41.104 40.800 -0.194 0.000 1.095 108 D HN 0.342 nan 8.370 nan 0.000 0.555 109 L N -2.439 118.150 121.223 -1.055 0.000 2.191 109 L HA 0.077 4.417 4.340 -0.000 0.000 0.212 109 L C 1.819 178.542 176.870 -0.245 0.000 1.103 109 L CA 1.532 55.995 54.840 -0.629 0.000 0.769 109 L CB -2.226 39.378 42.059 -0.758 0.000 0.908 109 L HN 0.540 nan 8.230 nan 0.000 0.438 110 E N 0.243 120.369 120.200 -0.124 0.000 2.318 110 E HA 0.239 4.589 4.350 -0.000 0.000 0.193 110 E C 1.648 178.100 176.600 -0.247 0.000 0.998 110 E CA 1.004 57.337 56.400 -0.110 0.000 0.859 110 E CB -0.024 29.608 29.700 -0.114 0.000 0.812 110 E HN 0.572 nan 8.360 nan 0.000 0.492 111 G N -0.563 108.117 108.800 -0.200 0.000 2.192 111 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.193 111 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.193 111 G C -0.333 174.494 174.900 -0.120 0.000 0.999 111 G CA -0.006 44.997 45.100 -0.161 0.000 0.659 111 G HN 0.416 nan 8.290 nan 0.000 0.503 112 H N -0.063 119.036 119.070 0.048 0.000 2.790 112 H HA 0.512 5.068 4.556 -0.000 0.000 0.358 112 H C 0.672 176.104 175.328 0.173 0.000 1.103 112 H CA 0.070 56.143 56.048 0.041 0.000 1.426 112 H CB 0.933 30.711 29.762 0.027 0.000 1.424 112 H HN 0.164 nan 8.280 nan 0.000 0.599 113 L N 3.340 124.659 121.223 0.159 0.000 2.275 113 L HA 0.186 4.526 4.340 -0.000 0.000 0.288 113 L C -0.900 175.991 176.870 0.035 0.000 1.046 113 L CA -0.366 54.573 54.840 0.165 0.000 0.805 113 L CB 0.654 42.752 42.059 0.064 0.000 1.193 113 L HN 0.565 nan 8.230 nan 0.000 0.426 114 W N 2.919 124.247 121.300 0.047 0.000 2.471 114 W HA 0.385 5.045 4.660 0.000 0.000 0.318 114 W C 0.020 176.306 176.519 -0.389 0.000 1.034 114 W CA -0.466 56.753 57.345 -0.210 0.000 1.224 114 W CB 1.248 30.615 29.460 -0.154 0.000 1.335 114 W HN 0.345 nan 8.180 nan 0.000 0.452 115 E N 3.433 123.434 120.200 -0.331 0.000 2.109 115 E HA 0.382 4.732 4.350 -0.000 0.000 0.278 115 E C -1.485 174.833 176.600 -0.471 0.000 0.954 115 E CA -0.584 55.647 56.400 -0.281 0.000 0.779 115 E CB 0.629 30.259 29.700 -0.117 0.000 1.093 115 E HN 0.281 nan 8.360 nan 0.000 0.401 116 F N 2.624 122.439 119.950 -0.225 0.000 2.411 116 F HA 0.333 4.860 4.527 0.000 0.000 0.352 116 F C 0.173 175.936 175.800 -0.062 0.000 1.123 116 F CA -0.494 57.374 58.000 -0.219 0.000 1.044 116 F CB 2.076 40.758 39.000 -0.531 0.000 1.135 116 F HN 0.184 nan 8.300 nan 0.000 0.461 117 T N 2.668 117.360 114.554 0.231 0.000 2.876 117 T HA 0.328 4.678 4.350 -0.000 0.000 0.289 117 T C -0.167 174.555 174.700 0.037 0.000 1.014 117 T CA -0.907 61.253 62.100 0.100 0.000 0.986 117 T CB 1.635 70.481 68.868 -0.036 0.000 1.021 117 T HN 0.460 nan 8.240 nan 0.000 0.458 118 R N 1.768 122.273 120.500 0.008 0.000 2.488 118 R HA 0.041 4.381 4.340 -0.000 0.000 0.306 118 R C -0.030 176.232 176.300 -0.065 0.000 1.271 118 R CA 0.131 56.256 56.100 0.042 0.000 1.022 118 R CB -0.772 29.551 30.300 0.038 0.000 1.054 118 R HN 0.730 nan 8.270 nan 0.000 0.500 119 H N 1.839 120.750 119.070 -0.265 0.000 2.581 119 H HA -0.284 4.272 4.556 -0.000 0.000 0.318 119 H C 0.763 175.588 175.328 -0.838 0.000 1.041 119 H CA 1.215 56.954 56.048 -0.514 0.000 1.140 119 H CB -0.842 28.804 29.762 -0.193 0.000 1.421 119 H HN 0.475 nan 8.280 nan 0.000 0.396 120 L N 0.000 120.620 121.223 -1.005 0.000 2.949 120 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 120 L CA 0.000 54.352 54.840 -0.813 0.000 0.813 120 L CB 0.000 41.436 42.059 -1.039 0.000 0.961 120 L HN 0.000 nan 8.230 nan 0.000 0.502