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 2aag_1_B DATA FIRST_RESID 1 DATA SEQUENCE PLLKFDLFYG RTDAQIKSLL DAAHGAMVDA FGVPANDRYQ TVSQHRPGEM DATA SEQUENCE VLEDTGLGYG RSSAVVLLTV ISRPRSEEQK VCFYKLLTGA LERDCGISPD DATA SEQUENCE DVIVALVENS DADWSFGRGR AEFLTGDLVG 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.500 177.300 0.333 0.000 1.155 1 P CA 0.000 63.172 63.100 0.119 0.000 0.800 1 P CB 0.000 31.806 31.700 0.177 0.000 0.726 2 L N 1.277 122.774 121.223 0.456 0.000 2.322 2 L HA 0.617 4.944 4.340 -0.021 0.000 0.281 2 L C -1.409 175.630 176.870 0.282 0.000 1.014 2 L CA -0.904 54.188 54.840 0.420 0.000 0.815 2 L CB 1.374 43.684 42.059 0.419 0.000 1.247 2 L HN 0.350 nan 8.230 nan 0.000 0.421 3 L N 5.377 126.755 121.223 0.257 0.000 2.342 3 L HA 0.412 4.739 4.340 -0.021 0.000 0.276 3 L C -0.537 176.404 176.870 0.119 0.000 0.997 3 L CA -0.124 54.791 54.840 0.123 0.000 0.838 3 L CB 1.611 43.779 42.059 0.182 0.000 1.224 3 L HN 0.441 nan 8.230 nan 0.000 0.416 4 K N 4.180 124.574 120.400 -0.009 0.000 2.265 4 K HA 0.552 4.860 4.320 -0.021 0.000 0.267 4 K C -1.289 175.289 176.600 -0.038 0.000 0.994 4 K CA -0.435 55.899 56.287 0.078 0.000 0.860 4 K CB 1.330 33.873 32.500 0.072 0.000 1.099 4 K HN 0.153 nan 8.250 nan 0.000 0.448 5 F N 1.702 121.690 119.950 0.064 0.000 2.420 5 F HA 0.250 4.765 4.527 -0.020 0.000 0.342 5 F C 0.417 176.233 175.800 0.026 0.000 1.113 5 F CA -0.747 57.278 58.000 0.042 0.000 1.059 5 F CB 1.162 40.183 39.000 0.035 0.000 1.128 5 F HN 0.328 nan 8.300 nan 0.000 0.475 6 D N 5.388 125.876 120.400 0.146 0.000 2.344 6 D HA 0.522 5.149 4.640 -0.021 0.000 0.239 6 D C -0.488 175.810 176.300 -0.003 0.000 1.064 6 D CA -0.141 53.916 54.000 0.095 0.000 0.829 6 D CB 2.046 42.832 40.800 -0.024 0.000 1.129 6 D HN 0.496 nan 8.370 nan 0.000 0.506 7 L N -1.758 119.477 121.223 0.021 0.000 2.322 7 L HA 0.678 5.005 4.340 -0.021 0.000 0.252 7 L C -1.000 175.803 176.870 -0.111 0.000 1.055 7 L CA -1.069 53.730 54.840 -0.068 0.000 0.849 7 L CB 1.272 43.346 42.059 0.025 0.000 1.446 7 L HN -0.035 nan 8.230 nan 0.000 0.416 8 F N -0.075 119.910 119.950 0.057 0.000 2.375 8 F HA 0.478 4.993 4.527 -0.020 0.000 0.333 8 F C 0.160 175.977 175.800 0.029 0.000 1.104 8 F CA -0.108 57.930 58.000 0.063 0.000 1.149 8 F CB 0.525 39.577 39.000 0.086 0.000 1.190 8 F HN 0.267 nan 8.300 nan 0.000 0.533 9 Y N 0.845 121.320 120.300 0.292 0.000 2.890 9 Y HA 0.282 4.819 4.550 -0.021 0.000 0.341 9 Y C 1.285 177.264 175.900 0.131 0.000 1.269 9 Y CA 1.366 59.560 58.100 0.158 0.000 1.517 9 Y CB 0.088 38.617 38.460 0.115 0.000 1.314 9 Y HN 0.737 nan 8.280 nan 0.000 0.622 10 G N 1.542 110.511 108.800 0.281 0.000 3.302 10 G HA2 -0.110 3.837 3.960 -0.021 0.000 0.216 10 G HA3 -0.110 3.837 3.960 -0.021 0.000 0.216 10 G C 0.037 175.006 174.900 0.115 0.000 1.008 10 G CA -0.776 44.423 45.100 0.165 0.000 0.852 10 G HN 0.473 nan 8.290 nan 0.000 0.485 11 R N 1.752 122.318 120.500 0.109 0.000 2.531 11 R HA 0.546 4.873 4.340 -0.021 0.000 0.273 11 R C 0.911 177.247 176.300 0.061 0.000 1.070 11 R CA 0.357 56.498 56.100 0.068 0.000 1.112 11 R CB 0.725 31.052 30.300 0.045 0.000 1.049 11 R HN 0.340 nan 8.270 nan 0.000 0.508 12 T N -1.687 112.890 114.554 0.039 0.000 2.813 12 T HA 0.033 4.370 4.350 -0.021 0.000 0.297 12 T C 0.610 175.320 174.700 0.018 0.000 1.036 12 T CA -0.763 61.355 62.100 0.030 0.000 1.044 12 T CB 0.687 69.566 68.868 0.019 0.000 0.993 12 T HN 0.396 nan 8.240 nan 0.000 0.535 13 D N 0.746 121.154 120.400 0.014 0.000 2.218 13 D HA 0.011 4.638 4.640 -0.021 0.000 0.204 13 D C 2.278 178.570 176.300 -0.013 0.000 0.976 13 D CA 1.419 55.418 54.000 -0.001 0.000 0.853 13 D CB -0.655 40.145 40.800 0.001 0.000 0.939 13 D HN 0.733 nan 8.370 nan 0.000 0.481 14 A N 0.438 123.254 122.820 -0.008 0.000 1.902 14 A HA -0.225 4.082 4.320 -0.021 0.000 0.217 14 A C 2.078 179.651 177.584 -0.018 0.000 1.181 14 A CA 1.362 53.392 52.037 -0.013 0.000 0.623 14 A CB -0.523 18.474 19.000 -0.007 0.000 0.818 14 A HN 0.218 nan 8.150 nan 0.000 0.443 15 Q N -0.720 119.074 119.800 -0.011 0.000 2.172 15 Q HA 0.002 4.329 4.340 -0.021 0.000 0.200 15 Q C 1.963 177.943 176.000 -0.032 0.000 0.964 15 Q CA 1.064 56.859 55.803 -0.012 0.000 0.855 15 Q CB -0.217 28.523 28.738 0.003 0.000 0.918 15 Q HN 0.740 nan 8.270 nan 0.000 0.444 16 I N 0.815 121.360 120.570 -0.041 0.000 2.142 16 I HA -0.300 3.858 4.170 -0.021 0.000 0.240 16 I C 2.514 178.562 176.117 -0.114 0.000 1.078 16 I CA 1.173 62.422 61.300 -0.084 0.000 1.343 16 I CB -0.252 37.704 38.000 -0.074 0.000 1.046 16 I HN 0.148 nan 8.210 nan 0.000 0.405 17 K N 0.556 120.907 120.400 -0.082 0.000 2.057 17 K HA -0.229 4.078 4.320 -0.021 0.000 0.207 17 K C 2.345 178.902 176.600 -0.073 0.000 1.049 17 K CA 1.846 58.084 56.287 -0.082 0.000 0.931 17 K CB -0.125 32.343 32.500 -0.054 0.000 0.714 17 K HN 0.169 nan 8.250 nan 0.000 0.440 18 S N 1.098 116.767 115.700 -0.051 0.000 2.359 18 S HA -0.173 4.284 4.470 -0.021 0.000 0.224 18 S C 1.945 176.521 174.600 -0.040 0.000 1.035 18 S CA 1.264 59.444 58.200 -0.034 0.000 1.018 18 S CB -0.372 62.816 63.200 -0.019 0.000 0.876 18 S HN 0.461 nan 8.310 nan 0.000 0.448 19 L N 0.876 122.059 121.223 -0.067 0.000 1.989 19 L HA -0.095 4.232 4.340 -0.021 0.000 0.211 19 L C 2.370 179.163 176.870 -0.128 0.000 1.071 19 L CA 1.876 56.669 54.840 -0.078 0.000 0.749 19 L CB -0.572 41.415 42.059 -0.120 0.000 0.890 19 L HN 0.437 nan 8.230 nan 0.000 0.431 20 L N -0.286 120.788 121.223 -0.249 0.000 2.017 20 L HA -0.269 4.058 4.340 -0.021 0.000 0.208 20 L C 2.360 179.216 176.870 -0.024 0.000 1.073 20 L CA 1.502 56.179 54.840 -0.272 0.000 0.745 20 L CB -0.905 40.981 42.059 -0.288 0.000 0.894 20 L HN 0.305 nan 8.230 nan 0.000 0.432 21 D N 0.407 120.798 120.400 -0.015 0.000 2.116 21 D HA -0.211 4.416 4.640 -0.021 0.000 0.193 21 D C 2.201 178.558 176.300 0.094 0.000 0.998 21 D CA 1.731 55.761 54.000 0.050 0.000 0.836 21 D CB -0.141 40.669 40.800 0.018 0.000 0.951 21 D HN 0.350 nan 8.370 nan 0.000 0.449 22 A N 0.864 123.721 122.820 0.062 0.000 1.898 22 A HA 0.009 4.316 4.320 -0.021 0.000 0.216 22 A C 2.317 179.968 177.584 0.112 0.000 1.181 22 A CA 2.239 54.316 52.037 0.067 0.000 0.620 22 A CB -0.779 18.245 19.000 0.041 0.000 0.819 22 A HN 0.238 nan 8.150 nan 0.000 0.442 23 A N -0.904 122.024 122.820 0.181 0.000 1.933 23 A HA -0.191 4.116 4.320 -0.021 0.000 0.218 23 A C 2.037 179.799 177.584 0.295 0.000 1.175 23 A CA 2.189 54.401 52.037 0.292 0.000 0.628 23 A CB -0.846 18.491 19.000 0.560 0.000 0.814 23 A HN 0.770 nan 8.150 nan 0.000 0.444 24 H N -0.405 118.764 119.070 0.164 0.000 2.357 24 H HA 0.021 4.563 4.556 -0.022 0.000 0.301 24 H C 2.154 177.518 175.328 0.059 0.000 1.082 24 H CA 1.812 57.926 56.048 0.109 0.000 1.342 24 H CB -0.649 29.151 29.762 0.064 0.000 1.389 24 H HN 0.307 nan 8.280 nan 0.000 0.511 25 G N 0.145 108.946 108.800 0.001 0.000 2.446 25 G HA2 -0.306 3.642 3.960 -0.021 0.000 0.217 25 G HA3 -0.306 3.642 3.960 -0.021 0.000 0.217 25 G C 1.944 176.800 174.900 -0.074 0.000 1.168 25 G CA 1.205 46.258 45.100 -0.077 0.000 0.771 25 G HN 0.631 nan 8.290 nan 0.000 0.551 26 A N 0.460 123.287 122.820 0.012 0.000 1.883 26 A HA -0.048 4.259 4.320 -0.021 0.000 0.217 26 A C 2.336 179.937 177.584 0.027 0.000 1.186 26 A CA 2.153 54.220 52.037 0.051 0.000 0.624 26 A CB -0.453 18.602 19.000 0.091 0.000 0.822 26 A HN 0.358 nan 8.150 nan 0.000 0.444 27 M N 0.061 119.644 119.600 -0.029 0.000 2.086 27 M HA -0.124 4.344 4.480 -0.021 0.000 0.261 27 M C 2.092 178.124 176.300 -0.448 0.000 1.067 27 M CA 2.017 57.006 55.300 -0.518 0.000 1.116 27 M CB -0.757 31.602 32.600 -0.401 0.000 1.348 27 M HN 0.234 nan 8.290 nan 0.000 0.407 28 V N 1.173 120.883 119.914 -0.341 0.000 2.332 28 V HA -0.297 3.811 4.120 -0.021 0.000 0.248 28 V C 1.973 177.975 176.094 -0.152 0.000 1.055 28 V CA 2.152 64.300 62.300 -0.253 0.000 1.038 28 V CB -1.002 30.624 31.823 -0.328 0.000 0.651 28 V HN 0.407 nan 8.190 nan 0.000 0.450 29 D N 0.263 120.580 120.400 -0.137 0.000 2.117 29 D HA -0.098 4.530 4.640 -0.021 0.000 0.197 29 D C 2.194 178.455 176.300 -0.065 0.000 0.987 29 D CA 1.679 55.632 54.000 -0.078 0.000 0.829 29 D CB -0.281 40.486 40.800 -0.054 0.000 0.961 29 D HN 0.455 nan 8.370 nan 0.000 0.460 30 A N -0.169 122.576 122.820 -0.125 0.000 1.897 30 A HA -0.067 4.240 4.320 -0.021 0.000 0.215 30 A C 1.607 179.231 177.584 0.067 0.000 1.181 30 A CA 0.871 52.851 52.037 -0.095 0.000 0.620 30 A CB -0.381 18.478 19.000 -0.236 0.000 0.821 30 A HN 0.127 nan 8.150 nan 0.000 0.443 31 F N -1.469 118.407 119.950 -0.124 0.000 2.717 31 F HA 0.355 4.869 4.527 -0.020 0.000 0.295 31 F C 1.932 177.665 175.800 -0.113 0.000 1.117 31 F CA -0.090 57.824 58.000 -0.144 0.000 1.361 31 F CB -0.457 38.418 39.000 -0.208 0.000 1.112 31 F HN 0.371 nan 8.300 nan 0.000 0.594 32 G N 0.974 109.816 108.800 0.071 0.000 2.143 32 G HA2 -0.219 3.728 3.960 -0.021 0.000 0.249 32 G HA3 -0.219 3.728 3.960 -0.021 0.000 0.249 32 G C 0.298 175.200 174.900 0.003 0.000 0.981 32 G CA 0.221 45.332 45.100 0.018 0.000 0.665 32 G HN 0.460 nan 8.290 nan 0.000 0.528 33 V N -2.110 117.810 119.914 0.010 0.000 3.133 33 V HA 0.748 4.855 4.120 -0.021 0.000 0.305 33 V C -1.130 174.955 176.094 -0.015 0.000 1.084 33 V CA -2.002 60.296 62.300 -0.003 0.000 1.089 33 V CB 0.542 32.372 31.823 0.012 0.000 1.073 33 V HN 0.091 nan 8.190 nan 0.000 0.477 34 P HA 0.209 nan 4.420 nan 0.000 0.267 34 P C 0.623 177.929 177.300 0.010 0.000 1.200 34 P CA 0.493 63.587 63.100 -0.010 0.000 0.772 34 P CB 0.620 32.307 31.700 -0.022 0.000 0.855 35 A N 2.986 125.817 122.820 0.019 0.000 2.070 35 A HA -0.193 4.114 4.320 -0.021 0.000 0.220 35 A C 1.295 178.974 177.584 0.158 0.000 1.159 35 A CA 1.661 53.747 52.037 0.081 0.000 0.656 35 A CB -1.120 17.911 19.000 0.052 0.000 0.800 35 A HN 0.708 nan 8.150 nan 0.000 0.453 36 N N -0.403 118.322 118.700 0.043 0.000 2.268 36 N HA 0.052 4.780 4.740 -0.021 0.000 0.204 36 N C -0.233 175.233 175.510 -0.073 0.000 1.124 36 N CA 0.285 53.318 53.050 -0.028 0.000 0.838 36 N CB -0.290 38.163 38.487 -0.057 0.000 0.994 36 N HN 0.216 nan 8.380 nan 0.000 0.489 37 D N 1.242 121.648 120.400 0.011 0.000 2.608 37 D HA 0.048 4.675 4.640 -0.021 0.000 0.224 37 D C -0.690 175.676 176.300 0.111 0.000 1.123 37 D CA -0.121 53.905 54.000 0.044 0.000 1.030 37 D CB -0.231 40.593 40.800 0.039 0.000 1.093 37 D HN 0.219 nan 8.370 nan 0.000 0.497 38 R N 2.701 123.055 120.500 -0.243 0.000 2.388 38 R HA 0.328 4.655 4.340 -0.021 0.000 0.314 38 R C -1.559 174.385 176.300 -0.592 0.000 0.959 38 R CA -0.656 55.245 56.100 -0.330 0.000 0.851 38 R CB 0.395 30.340 30.300 -0.592 0.000 1.168 38 R HN 0.096 nan 8.270 nan 0.000 0.472 39 Y N 2.823 123.189 120.300 0.110 0.000 2.333 39 Y HA 0.315 4.853 4.550 -0.019 0.000 0.324 39 Y C -0.658 175.357 175.900 0.192 0.000 1.033 39 Y CA -0.675 57.524 58.100 0.164 0.000 1.224 39 Y CB 2.217 40.833 38.460 0.260 0.000 1.120 39 Y HN 0.408 nan 8.280 nan 0.000 0.457 40 Q N 1.943 121.879 119.800 0.226 0.000 2.305 40 Q HA 0.623 4.950 4.340 -0.021 0.000 0.271 40 Q C -0.830 175.300 176.000 0.217 0.000 1.046 40 Q CA -1.020 54.947 55.803 0.273 0.000 0.798 40 Q CB 3.084 31.971 28.738 0.249 0.000 1.286 40 Q HN 0.680 nan 8.270 nan 0.000 0.435 41 T N -1.909 112.804 114.554 0.264 0.000 2.924 41 T HA 0.802 5.139 4.350 -0.021 0.000 0.291 41 T C -0.487 174.348 174.700 0.225 0.000 1.045 41 T CA -0.717 61.494 62.100 0.185 0.000 1.015 41 T CB 1.506 70.462 68.868 0.147 0.000 1.103 41 T HN 0.269 nan 8.240 nan 0.000 0.496 42 V N 1.713 121.695 119.914 0.113 0.000 2.638 42 V HA 0.626 4.733 4.120 -0.021 0.000 0.306 42 V C -0.448 175.659 176.094 0.022 0.000 1.052 42 V CA -0.808 61.543 62.300 0.086 0.000 0.885 42 V CB 2.130 33.941 31.823 -0.020 0.000 0.999 42 V HN 1.120 nan 8.190 nan 0.000 0.424 43 S N 4.325 120.034 115.700 0.015 0.000 2.478 43 S HA 0.558 5.015 4.470 -0.021 0.000 0.312 43 S C -0.694 173.754 174.600 -0.252 0.000 1.094 43 S CA -0.770 57.356 58.200 -0.123 0.000 1.081 43 S CB 1.486 64.628 63.200 -0.098 0.000 1.007 43 S HN 0.736 nan 8.310 nan 0.000 0.475 44 Q N 2.470 121.994 119.800 -0.461 0.000 2.245 44 Q HA 0.439 4.766 4.340 -0.021 0.000 0.256 44 Q C -0.742 174.733 176.000 -0.875 0.000 0.942 44 Q CA -0.619 54.779 55.803 -0.675 0.000 0.896 44 Q CB 1.296 29.398 28.738 -1.061 0.000 1.272 44 Q HN 0.668 nan 8.270 nan 0.000 0.442 45 H N 1.134 119.964 119.070 -0.401 0.000 2.690 45 H HA 0.391 4.934 4.556 -0.023 0.000 0.368 45 H C -0.428 175.094 175.328 0.323 0.000 1.150 45 H CA -0.759 55.264 56.048 -0.043 0.000 1.174 45 H CB 1.701 31.413 29.762 -0.083 0.000 1.684 45 H HN 0.407 nan 8.280 nan 0.000 0.538 46 R N 1.737 122.553 120.500 0.526 0.000 2.637 46 R HA 0.092 4.419 4.340 -0.021 0.000 0.269 46 R C -1.539 175.029 176.300 0.446 0.000 1.089 46 R CA -1.354 55.030 56.100 0.474 0.000 1.177 46 R CB 0.146 30.624 30.300 0.296 0.000 1.091 46 R HN 0.364 nan 8.270 nan 0.000 0.540 47 P HA -0.171 nan 4.420 nan 0.000 0.217 47 P C 0.924 178.333 177.300 0.181 0.000 1.151 47 P CA 1.500 64.627 63.100 0.046 0.000 0.849 47 P CB 0.055 31.706 31.700 -0.081 0.000 0.787 48 G N -0.852 108.047 108.800 0.165 0.000 2.776 48 G HA2 -0.158 3.789 3.960 -0.021 0.000 0.209 48 G HA3 -0.158 3.789 3.960 -0.021 0.000 0.209 48 G C 1.054 176.058 174.900 0.174 0.000 1.145 48 G CA 0.265 45.451 45.100 0.142 0.000 0.791 48 G HN 0.328 nan 8.290 nan 0.000 0.530 49 E N -0.911 119.443 120.200 0.257 0.000 2.562 49 E HA 0.282 4.619 4.350 -0.021 0.000 0.214 49 E C 0.229 176.883 176.600 0.090 0.000 0.979 49 E CA -0.003 56.527 56.400 0.217 0.000 1.002 49 E CB 0.580 30.468 29.700 0.314 0.000 1.048 49 E HN 0.321 nan 8.360 nan 0.000 0.488 50 M N 1.248 120.911 119.600 0.104 0.000 2.446 50 M HA 0.408 4.876 4.480 -0.021 0.000 0.294 50 M C -1.218 175.143 176.300 0.102 0.000 1.158 50 M CA -0.850 54.387 55.300 -0.106 0.000 0.899 50 M CB 3.089 35.363 32.600 -0.543 0.000 1.687 50 M HN -0.291 nan 8.290 nan 0.000 0.455 51 V N 4.469 124.402 119.914 0.032 0.000 2.483 51 V HA 0.584 4.691 4.120 -0.021 0.000 0.297 51 V C -0.862 175.251 176.094 0.033 0.000 1.027 51 V CA -0.489 61.854 62.300 0.070 0.000 0.855 51 V CB 2.041 33.893 31.823 0.049 0.000 0.995 51 V HN 0.724 nan 8.190 nan 0.000 0.424 52 L N 5.061 126.320 121.223 0.061 0.000 2.457 52 L HA 0.542 4.869 4.340 -0.021 0.000 0.266 52 L C 0.238 177.141 176.870 0.055 0.000 0.979 52 L CA -0.175 54.686 54.840 0.035 0.000 0.857 52 L CB 1.982 44.054 42.059 0.023 0.000 1.213 52 L HN 0.635 nan 8.230 nan 0.000 0.418 53 E N 1.524 121.749 120.200 0.041 0.000 3.769 53 E HA 0.225 4.562 4.350 -0.021 0.000 0.318 53 E C -0.369 176.262 176.600 0.052 0.000 0.894 53 E CA -0.303 56.122 56.400 0.040 0.000 1.973 53 E CB 0.836 30.548 29.700 0.021 0.000 1.858 53 E HN 0.663 nan 8.360 nan 0.000 0.628 54 D N -1.553 118.861 120.400 0.023 0.000 2.563 54 D HA 0.013 4.640 4.640 -0.021 0.000 0.256 54 D C -0.434 175.823 176.300 -0.071 0.000 1.400 54 D CA 0.108 54.115 54.000 0.012 0.000 0.800 54 D CB -0.015 40.774 40.800 -0.018 0.000 1.145 54 D HN 0.364 nan 8.370 nan 0.000 0.501 55 T N 0.581 115.109 114.554 -0.043 0.000 4.040 55 T HA -0.109 4.228 4.350 -0.021 0.000 0.341 55 T C 1.343 175.987 174.700 -0.094 0.000 0.758 55 T CA 1.512 63.579 62.100 -0.055 0.000 1.893 55 T CB -2.074 66.770 68.868 -0.040 0.000 1.886 55 T HN 1.231 nan 8.240 nan 0.000 0.833 56 G N -0.314 108.423 108.800 -0.105 0.000 2.166 56 G HA2 -0.356 3.592 3.960 -0.021 0.000 0.260 56 G HA3 -0.356 3.592 3.960 -0.021 0.000 0.260 56 G C 0.713 175.501 174.900 -0.186 0.000 0.986 56 G CA 0.516 45.547 45.100 -0.116 0.000 0.683 56 G HN 0.686 nan 8.290 nan 0.000 0.527 57 L N -0.139 120.888 121.223 -0.325 0.000 2.478 57 L HA 0.370 4.697 4.340 -0.021 0.000 0.223 57 L C 2.197 178.712 176.870 -0.592 0.000 1.140 57 L CA 0.970 55.481 54.840 -0.549 0.000 0.842 57 L CB -0.071 41.437 42.059 -0.919 0.000 0.953 57 L HN 1.068 nan 8.230 nan 0.000 0.452 58 G N -1.220 107.337 108.800 -0.405 0.000 2.142 58 G HA2 -0.265 3.682 3.960 -0.021 0.000 0.225 58 G HA3 -0.265 3.682 3.960 -0.021 0.000 0.225 58 G C -0.363 174.500 174.900 -0.063 0.000 1.015 58 G CA -0.624 44.358 45.100 -0.196 0.000 0.716 58 G HN 0.129 nan 8.290 nan 0.000 0.508 59 Y N -0.174 120.123 120.300 -0.005 0.000 2.326 59 Y HA 0.511 5.048 4.550 -0.022 0.000 0.337 59 Y C 1.488 177.389 175.900 0.002 0.000 1.023 59 Y CA -0.650 57.448 58.100 -0.004 0.000 1.143 59 Y CB 1.502 39.956 38.460 -0.009 0.000 1.183 59 Y HN 1.033 nan 8.280 nan 0.000 0.485 60 G N 2.462 111.347 108.800 0.142 0.000 2.175 60 G HA2 -0.224 3.723 3.960 -0.021 0.000 0.244 60 G HA3 -0.224 3.723 3.960 -0.021 0.000 0.244 60 G C 0.095 175.046 174.900 0.086 0.000 0.982 60 G CA -0.610 44.560 45.100 0.117 0.000 0.641 60 G HN 0.517 nan 8.290 nan 0.000 0.527 61 R N 1.020 121.574 120.500 0.090 0.000 2.390 61 R HA 0.592 4.919 4.340 -0.021 0.000 0.291 61 R C 0.476 176.819 176.300 0.071 0.000 1.070 61 R CA 0.484 56.635 56.100 0.085 0.000 1.014 61 R CB 1.421 31.782 30.300 0.102 0.000 1.007 61 R HN 0.626 nan 8.270 nan 0.000 0.466 62 S N -0.050 115.697 115.700 0.078 0.000 2.806 62 S HA 0.151 4.608 4.470 -0.021 0.000 0.315 62 S C 1.098 175.754 174.600 0.094 0.000 1.127 62 S CA -0.307 57.930 58.200 0.061 0.000 0.918 62 S CB 1.526 64.753 63.200 0.045 0.000 1.240 62 S HN 0.604 nan 8.310 nan 0.000 0.552 63 S N -0.097 115.624 115.700 0.035 0.000 2.500 63 S HA 0.023 4.480 4.470 -0.021 0.000 0.239 63 S C 1.556 176.291 174.600 0.225 0.000 0.989 63 S CA 0.605 58.825 58.200 0.035 0.000 0.951 63 S CB -0.940 62.202 63.200 -0.096 0.000 0.759 63 S HN 1.203 nan 8.310 nan 0.000 0.523 64 A N 0.895 123.808 122.820 0.154 0.000 2.251 64 A HA 0.434 4.741 4.320 -0.021 0.000 0.209 64 A C 0.895 178.563 177.584 0.140 0.000 1.187 64 A CA 0.048 52.167 52.037 0.137 0.000 0.823 64 A CB -0.537 18.511 19.000 0.080 0.000 0.846 64 A HN 0.535 nan 8.150 nan 0.000 0.486 65 V N 0.814 120.836 119.914 0.180 0.000 2.788 65 V HA 0.230 4.338 4.120 -0.021 0.000 0.307 65 V C -0.307 175.822 176.094 0.058 0.000 1.069 65 V CA 0.541 62.907 62.300 0.111 0.000 1.173 65 V CB 1.144 33.047 31.823 0.133 0.000 0.925 65 V HN 0.158 nan 8.190 nan 0.000 0.492 66 V N 7.781 127.716 119.914 0.035 0.000 2.407 66 V HA 0.399 4.506 4.120 -0.021 0.000 0.291 66 V C -0.302 175.794 176.094 0.003 0.000 1.018 66 V CA -0.628 61.703 62.300 0.051 0.000 0.842 66 V CB 1.358 33.253 31.823 0.119 0.000 0.996 66 V HN 0.826 nan 8.190 nan 0.000 0.426 67 L N 6.701 127.906 121.223 -0.030 0.000 2.272 67 L HA 0.714 5.041 4.340 -0.021 0.000 0.289 67 L C -0.857 175.971 176.870 -0.070 0.000 1.032 67 L CA -0.176 54.626 54.840 -0.062 0.000 0.810 67 L CB 1.330 43.327 42.059 -0.103 0.000 1.205 67 L HN 0.632 nan 8.230 nan 0.000 0.422 68 L N 4.916 126.072 121.223 -0.112 0.000 2.325 68 L HA 0.654 4.981 4.340 -0.021 0.000 0.281 68 L C -0.521 176.282 176.870 -0.112 0.000 1.004 68 L CA 0.242 54.945 54.840 -0.229 0.000 0.823 68 L CB 1.868 43.744 42.059 -0.305 0.000 1.236 68 L HN 0.692 nan 8.230 nan 0.000 0.415 69 T N 4.539 119.032 114.554 -0.102 0.000 2.794 69 T HA 0.662 4.999 4.350 -0.021 0.000 0.280 69 T C -0.657 174.053 174.700 0.017 0.000 0.987 69 T CA -0.363 61.729 62.100 -0.014 0.000 0.993 69 T CB 1.431 70.299 68.868 -0.001 0.000 0.939 69 T HN 0.379 nan 8.240 nan 0.000 0.449 70 V N 4.689 124.657 119.914 0.090 0.000 2.495 70 V HA 0.529 4.636 4.120 -0.021 0.000 0.298 70 V C -0.240 175.943 176.094 0.149 0.000 1.031 70 V CA -0.883 61.498 62.300 0.135 0.000 0.871 70 V CB 1.706 33.645 31.823 0.194 0.000 0.988 70 V HN 0.789 nan 8.190 nan 0.000 0.432 71 I N 3.490 124.177 120.570 0.195 0.000 2.354 71 I HA 0.640 4.797 4.170 -0.021 0.000 0.292 71 I C 0.030 176.375 176.117 0.380 0.000 0.989 71 I CA 0.066 61.498 61.300 0.220 0.000 1.188 71 I CB 1.820 39.911 38.000 0.152 0.000 1.342 71 I HN 0.667 nan 8.210 nan 0.000 0.457 72 S N 5.774 121.651 115.700 0.295 0.000 2.556 72 S HA 0.542 4.999 4.470 -0.021 0.000 0.271 72 S C -0.441 174.258 174.600 0.165 0.000 1.135 72 S CA -0.843 57.489 58.200 0.220 0.000 0.858 72 S CB 1.601 64.772 63.200 -0.048 0.000 1.114 72 S HN 0.573 nan 8.310 nan 0.000 0.468 73 R N 1.530 122.078 120.500 0.080 0.000 2.863 73 R HA 0.242 4.569 4.340 -0.021 0.000 0.273 73 R C -2.380 173.827 176.300 -0.156 0.000 1.057 73 R CA -1.087 54.989 56.100 -0.041 0.000 1.191 73 R CB -0.321 29.839 30.300 -0.234 0.000 1.104 73 R HN 0.434 nan 8.270 nan 0.000 0.519 74 P HA 0.042 nan 4.420 nan 0.000 0.268 74 P C -0.751 176.405 177.300 -0.239 0.000 1.205 74 P CA 0.478 63.486 63.100 -0.154 0.000 0.771 74 P CB 0.697 32.333 31.700 -0.108 0.000 0.858 75 R N 0.874 121.220 120.500 -0.257 0.000 2.837 75 R HA 0.475 4.802 4.340 -0.021 0.000 0.271 75 R C -0.007 176.194 176.300 -0.165 0.000 0.993 75 R CA -0.799 55.113 56.100 -0.314 0.000 0.931 75 R CB 1.470 31.421 30.300 -0.582 0.000 1.206 75 R HN 0.530 nan 8.270 nan 0.000 0.474 76 S N -0.710 114.921 115.700 -0.116 0.000 2.614 76 S HA 0.054 4.511 4.470 -0.021 0.000 0.265 76 S C 1.104 175.689 174.600 -0.026 0.000 1.303 76 S CA -0.436 57.731 58.200 -0.055 0.000 1.000 76 S CB 1.310 64.490 63.200 -0.034 0.000 0.935 76 S HN 0.699 nan 8.310 nan 0.000 0.551 77 E N 0.740 120.938 120.200 -0.003 0.000 2.085 77 E HA -0.234 4.103 4.350 -0.021 0.000 0.194 77 E C 1.641 178.258 176.600 0.028 0.000 0.994 77 E CA 1.580 57.994 56.400 0.023 0.000 0.801 77 E CB -0.203 29.516 29.700 0.030 0.000 0.743 77 E HN 0.834 nan 8.360 nan 0.000 0.453 78 E N 0.315 120.527 120.200 0.021 0.000 2.085 78 E HA -0.221 4.116 4.350 -0.021 0.000 0.194 78 E C 2.146 178.768 176.600 0.035 0.000 0.994 78 E CA 1.471 57.887 56.400 0.026 0.000 0.801 78 E CB 0.010 29.721 29.700 0.020 0.000 0.743 78 E HN 0.316 nan 8.360 nan 0.000 0.453 79 Q N 0.119 119.949 119.800 0.050 0.000 2.079 79 Q HA -0.154 4.173 4.340 -0.021 0.000 0.200 79 Q C 1.984 178.092 176.000 0.180 0.000 0.974 79 Q CA 1.274 57.155 55.803 0.130 0.000 0.840 79 Q CB 0.016 28.838 28.738 0.140 0.000 0.898 79 Q HN 0.160 nan 8.270 nan 0.000 0.430 80 K N -0.143 120.311 120.400 0.090 0.000 2.026 80 K HA -0.116 4.191 4.320 -0.021 0.000 0.208 80 K C 2.087 178.429 176.600 -0.429 0.000 1.048 80 K CA 1.316 57.544 56.287 -0.099 0.000 0.929 80 K CB -0.188 32.281 32.500 -0.051 0.000 0.713 80 K HN 0.002 nan 8.250 nan 0.000 0.439 81 V N 1.323 121.161 119.914 -0.127 0.000 2.332 81 V HA -0.349 3.758 4.120 -0.021 0.000 0.248 81 V C 2.499 178.570 176.094 -0.039 0.000 1.055 81 V CA 1.725 64.016 62.300 -0.015 0.000 1.038 81 V CB -0.400 31.461 31.823 0.063 0.000 0.651 81 V HN 0.551 nan 8.190 nan 0.000 0.450 82 C N -0.542 118.742 119.300 -0.028 0.000 2.453 82 C HA -0.178 4.269 4.460 -0.021 0.000 0.277 82 C C 2.591 177.562 174.990 -0.032 0.000 1.262 82 C CA 1.099 60.111 59.018 -0.009 0.000 1.718 82 C CB -1.131 26.621 27.740 0.020 0.000 2.031 82 C HN 0.657 nan 8.230 nan 0.000 0.480 83 F N 0.904 120.697 119.950 -0.261 0.000 2.126 83 F HA -0.125 4.389 4.527 -0.022 0.000 0.299 83 F C 1.918 177.603 175.800 -0.192 0.000 1.096 83 F CA 1.918 59.706 58.000 -0.352 0.000 1.255 83 F CB -1.065 37.584 39.000 -0.586 0.000 0.997 83 F HN 0.352 nan 8.300 nan 0.000 0.479 84 Y N 0.590 120.733 120.300 -0.261 0.000 2.224 84 Y HA -0.142 4.394 4.550 -0.023 0.000 0.289 84 Y C 2.437 178.165 175.900 -0.287 0.000 1.146 84 Y CA 1.446 59.323 58.100 -0.372 0.000 1.182 84 Y CB -1.226 37.139 38.460 -0.159 0.000 0.983 84 Y HN 0.075 nan 8.280 nan 0.000 0.524 85 K N -0.773 119.605 120.400 -0.037 0.000 2.062 85 K HA -0.096 4.211 4.320 -0.021 0.000 0.205 85 K C 1.879 178.430 176.600 -0.083 0.000 1.051 85 K CA 0.780 57.039 56.287 -0.046 0.000 0.941 85 K CB -0.330 32.161 32.500 -0.014 0.000 0.719 85 K HN 0.073 nan 8.250 nan 0.000 0.440 86 L N 0.894 122.057 121.223 -0.099 0.000 2.046 86 L HA -0.154 4.174 4.340 -0.021 0.000 0.208 86 L C 2.169 178.965 176.870 -0.122 0.000 1.077 86 L CA 1.356 56.145 54.840 -0.085 0.000 0.747 86 L CB -0.899 41.131 42.059 -0.048 0.000 0.896 86 L HN 0.175 nan 8.230 nan 0.000 0.432 87 L N -0.660 120.406 121.223 -0.261 0.000 1.994 87 L HA -0.195 4.132 4.340 -0.021 0.000 0.208 87 L C 2.610 179.393 176.870 -0.146 0.000 1.071 87 L CA 2.432 57.111 54.840 -0.269 0.000 0.745 87 L CB -0.966 40.732 42.059 -0.602 0.000 0.892 87 L HN 0.505 nan 8.230 nan 0.000 0.431 88 T N -3.536 110.930 114.554 -0.146 0.000 2.867 88 T HA -0.045 4.292 4.350 -0.021 0.000 0.268 88 T C 1.962 176.623 174.700 -0.065 0.000 1.057 88 T CA 0.807 62.849 62.100 -0.097 0.000 1.136 88 T CB -1.468 67.338 68.868 -0.104 0.000 0.874 88 T HN 0.410 nan 8.240 nan 0.000 0.466 89 G N 1.489 110.252 108.800 -0.062 0.000 2.421 89 G HA2 0.028 3.976 3.960 -0.021 0.000 0.216 89 G HA3 0.028 3.976 3.960 -0.021 0.000 0.216 89 G C 1.925 176.807 174.900 -0.029 0.000 1.171 89 G CA 0.885 45.961 45.100 -0.040 0.000 0.775 89 G HN 0.728 nan 8.290 nan 0.000 0.543 90 A N 0.538 123.340 122.820 -0.030 0.000 1.898 90 A HA 0.124 4.432 4.320 -0.021 0.000 0.216 90 A C 2.429 180.010 177.584 -0.005 0.000 1.181 90 A CA 1.213 53.243 52.037 -0.012 0.000 0.620 90 A CB -0.410 18.589 19.000 -0.002 0.000 0.819 90 A HN 0.343 nan 8.150 nan 0.000 0.442 91 L N -0.909 120.309 121.223 -0.008 0.000 2.131 91 L HA -0.173 4.154 4.340 -0.021 0.000 0.210 91 L C 2.611 179.479 176.870 -0.003 0.000 1.092 91 L CA 1.748 56.590 54.840 0.003 0.000 0.759 91 L CB -0.445 41.619 42.059 0.008 0.000 0.903 91 L HN 0.623 nan 8.230 nan 0.000 0.435 92 E N 0.464 120.656 120.200 -0.013 0.000 2.076 92 E HA -0.213 4.124 4.350 -0.021 0.000 0.190 92 E C 2.375 178.971 176.600 -0.007 0.000 0.979 92 E CA 0.575 56.968 56.400 -0.012 0.000 0.807 92 E CB 0.174 29.863 29.700 -0.019 0.000 0.761 92 E HN 0.279 nan 8.360 nan 0.000 0.454 93 R N 0.197 120.693 120.500 -0.008 0.000 2.062 93 R HA -0.113 4.214 4.340 -0.021 0.000 0.229 93 R C 1.270 177.569 176.300 -0.002 0.000 1.128 93 R CA 1.894 57.991 56.100 -0.005 0.000 0.960 93 R CB 0.066 30.362 30.300 -0.006 0.000 0.855 93 R HN 0.131 nan 8.270 nan 0.000 0.432 94 D N -0.757 119.642 120.400 -0.000 0.000 2.240 94 D HA -0.004 4.623 4.640 -0.021 0.000 0.206 94 D C 1.309 177.611 176.300 0.002 0.000 0.963 94 D CA 0.781 54.782 54.000 0.002 0.000 0.863 94 D CB 0.235 41.038 40.800 0.005 0.000 0.973 94 D HN 0.311 nan 8.370 nan 0.000 0.501 95 C N -0.792 118.510 119.300 0.003 0.000 3.392 95 C HA 0.495 4.942 4.460 -0.021 0.000 0.301 95 C C 1.684 176.678 174.990 0.006 0.000 1.354 95 C CA -0.036 58.985 59.018 0.004 0.000 1.732 95 C CB 0.058 27.802 27.740 0.007 0.000 2.269 95 C HN 0.446 nan 8.230 nan 0.000 0.673 96 G N 1.830 110.633 108.800 0.004 0.000 2.153 96 G HA2 -0.267 3.680 3.960 -0.021 0.000 0.252 96 G HA3 -0.267 3.680 3.960 -0.021 0.000 0.252 96 G C -0.110 174.794 174.900 0.007 0.000 0.994 96 G CA 0.059 45.162 45.100 0.005 0.000 0.698 96 G HN 0.608 nan 8.290 nan 0.000 0.521 97 I N 1.496 122.070 120.570 0.006 0.000 2.371 97 I HA 0.317 4.474 4.170 -0.021 0.000 0.290 97 I C 1.221 177.336 176.117 -0.004 0.000 1.028 97 I CA -0.200 61.105 61.300 0.009 0.000 1.345 97 I CB 1.506 39.515 38.000 0.015 0.000 1.407 97 I HN 0.186 nan 8.210 nan 0.000 0.501 98 S N 7.508 123.206 115.700 -0.003 0.000 2.549 98 S HA 0.122 4.579 4.470 -0.021 0.000 0.286 98 S C -1.450 173.125 174.600 -0.042 0.000 1.314 98 S CA -0.949 57.241 58.200 -0.017 0.000 1.062 98 S CB 0.779 63.975 63.200 -0.008 0.000 0.865 98 S HN 0.378 nan 8.310 nan 0.000 0.498 99 P HA -0.041 nan 4.420 nan 0.000 0.221 99 P C 0.283 177.480 177.300 -0.171 0.000 1.145 99 P CA 0.953 63.988 63.100 -0.109 0.000 0.795 99 P CB 0.059 31.697 31.700 -0.104 0.000 0.775 100 D N -1.462 118.859 120.400 -0.133 0.000 2.348 100 D HA -0.078 4.549 4.640 -0.021 0.000 0.216 100 D C 0.767 177.003 176.300 -0.107 0.000 0.970 100 D CA 0.940 54.843 54.000 -0.163 0.000 0.889 100 D CB -0.424 40.361 40.800 -0.026 0.000 0.912 100 D HN 0.099 nan 8.370 nan 0.000 0.524 101 D N 0.053 120.413 120.400 -0.066 0.000 2.491 101 D HA 0.096 4.723 4.640 -0.021 0.000 0.228 101 D C -0.745 175.533 176.300 -0.037 0.000 1.183 101 D CA 0.080 54.068 54.000 -0.021 0.000 0.827 101 D CB 0.732 41.541 40.800 0.016 0.000 0.989 101 D HN -0.067 nan 8.370 nan 0.000 0.494 102 V N 1.625 121.483 119.914 -0.093 0.000 2.525 102 V HA 0.448 4.555 4.120 -0.021 0.000 0.299 102 V C -0.076 175.940 176.094 -0.130 0.000 1.034 102 V CA -0.677 61.568 62.300 -0.092 0.000 0.863 102 V CB 2.380 34.140 31.823 -0.105 0.000 0.999 102 V HN -0.073 nan 8.190 nan 0.000 0.423 103 I N 5.027 125.537 120.570 -0.100 0.000 2.498 103 I HA 0.685 4.842 4.170 -0.021 0.000 0.290 103 I C -0.896 175.156 176.117 -0.108 0.000 1.032 103 I CA -0.889 60.345 61.300 -0.110 0.000 1.073 103 I CB 2.326 40.285 38.000 -0.068 0.000 1.251 103 I HN 0.287 nan 8.210 nan 0.000 0.426 104 V N 4.268 124.096 119.914 -0.143 0.000 2.789 104 V HA 0.863 4.970 4.120 -0.021 0.000 0.311 104 V C -0.331 175.730 176.094 -0.054 0.000 1.073 104 V CA -0.608 61.648 62.300 -0.075 0.000 0.921 104 V CB 1.834 33.644 31.823 -0.022 0.000 1.009 104 V HN 0.827 nan 8.190 nan 0.000 0.426 105 A N 4.905 127.743 122.820 0.029 0.000 2.374 105 A HA 0.936 5.244 4.320 -0.021 0.000 0.305 105 A C -1.185 176.472 177.584 0.121 0.000 1.053 105 A CA -0.524 51.545 52.037 0.053 0.000 0.726 105 A CB 1.272 20.283 19.000 0.018 0.000 1.229 105 A HN 0.784 nan 8.150 nan 0.000 0.431 106 L N 1.861 123.180 121.223 0.161 0.000 2.334 106 L HA 0.820 5.147 4.340 -0.021 0.000 0.273 106 L C -0.772 176.161 176.870 0.105 0.000 1.013 106 L CA -1.144 53.798 54.840 0.171 0.000 0.816 106 L CB 1.864 44.064 42.059 0.234 0.000 1.278 106 L HN 0.388 nan 8.230 nan 0.000 0.431 107 V N 1.268 121.234 119.914 0.086 0.000 2.709 107 V HA 0.360 4.467 4.120 -0.021 0.000 0.308 107 V C -0.466 175.659 176.094 0.050 0.000 1.062 107 V CA -0.655 61.676 62.300 0.052 0.000 0.901 107 V CB 2.323 34.165 31.823 0.032 0.000 1.003 107 V HN 0.745 nan 8.190 nan 0.000 0.425 108 E N 3.494 123.711 120.200 0.028 0.000 2.214 108 E HA 0.539 4.876 4.350 -0.021 0.000 0.274 108 E C -0.765 175.846 176.600 0.019 0.000 0.977 108 E CA -0.571 55.845 56.400 0.026 0.000 0.827 108 E CB 1.888 31.587 29.700 -0.000 0.000 1.130 108 E HN 0.845 nan 8.360 nan 0.000 0.394 109 N N -0.148 118.584 118.700 0.054 0.000 3.439 109 N HA 0.379 5.107 4.740 -0.021 0.000 0.343 109 N C -1.044 174.514 175.510 0.079 0.000 1.597 109 N CA -0.679 52.386 53.050 0.024 0.000 0.733 109 N CB 0.694 39.132 38.487 -0.082 0.000 1.973 109 N HN 0.418 nan 8.380 nan 0.000 0.646 110 S N -2.166 113.589 115.700 0.092 0.000 2.806 110 S HA 0.441 4.898 4.470 -0.021 0.000 0.306 110 S C -0.204 174.510 174.600 0.188 0.000 1.167 110 S CA -0.510 57.742 58.200 0.088 0.000 0.847 110 S CB 1.221 64.441 63.200 0.033 0.000 1.216 110 S HN 0.350 nan 8.310 nan 0.000 0.532 111 D N 1.278 121.745 120.400 0.111 0.000 2.123 111 D HA -0.012 4.615 4.640 -0.021 0.000 0.196 111 D C 2.015 178.525 176.300 0.351 0.000 0.992 111 D CA 1.997 56.120 54.000 0.205 0.000 0.833 111 D CB -0.740 40.136 40.800 0.126 0.000 0.954 111 D HN 0.709 nan 8.370 nan 0.000 0.455 112 A N 0.500 123.434 122.820 0.190 0.000 2.172 112 A HA -0.106 4.201 4.320 -0.021 0.000 0.216 112 A C 1.063 178.699 177.584 0.086 0.000 1.154 112 A CA 0.926 53.041 52.037 0.129 0.000 0.701 112 A CB -0.016 19.017 19.000 0.056 0.000 0.789 112 A HN 0.028 nan 8.150 nan 0.000 0.465 113 D N -1.661 118.787 120.400 0.081 0.000 2.370 113 D HA 0.151 4.778 4.640 -0.021 0.000 0.230 113 D C -0.894 175.140 176.300 -0.444 0.000 1.143 113 D CA 0.270 54.160 54.000 -0.184 0.000 0.834 113 D CB -0.011 40.620 40.800 -0.281 0.000 0.944 113 D HN 0.596 nan 8.370 nan 0.000 0.504 114 W N 0.203 121.451 121.300 -0.087 0.000 2.998 114 W HA 0.344 5.001 4.660 -0.005 0.000 0.335 114 W C -0.235 176.013 176.519 -0.451 0.000 1.110 114 W CA -0.830 56.303 57.345 -0.352 0.000 1.230 114 W CB 1.706 30.965 29.460 -0.334 0.000 1.405 114 W HN -0.394 nan 8.180 nan 0.000 0.493 115 S N 2.674 118.157 115.700 -0.362 0.000 2.756 115 S HA 0.415 4.872 4.470 -0.021 0.000 0.303 115 S C -0.184 174.189 174.600 -0.379 0.000 1.135 115 S CA -0.537 57.489 58.200 -0.290 0.000 1.066 115 S CB 0.204 63.316 63.200 -0.145 0.000 1.008 115 S HN 0.371 nan 8.310 nan 0.000 0.482 116 F N 3.322 123.246 119.950 -0.043 0.000 2.664 116 F HA 0.460 4.978 4.527 -0.016 0.000 0.296 116 F C 1.590 177.393 175.800 0.004 0.000 1.125 116 F CA 0.583 58.556 58.000 -0.045 0.000 1.444 116 F CB 0.544 39.482 39.000 -0.104 0.000 1.114 116 F HN 0.729 nan 8.300 nan 0.000 0.576 117 G N -1.435 107.435 108.800 0.116 0.000 2.387 117 G HA2 0.404 4.351 3.960 -0.021 0.000 0.294 117 G HA3 0.404 4.351 3.960 -0.021 0.000 0.294 117 G C -0.206 174.720 174.900 0.044 0.000 1.509 117 G CA -0.975 44.174 45.100 0.081 0.000 0.806 117 G HN -0.039 nan 8.290 nan 0.000 0.546 118 R N -0.874 119.644 120.500 0.031 0.000 3.953 118 R HA -0.228 4.099 4.340 -0.021 0.000 0.340 118 R C 1.502 177.808 176.300 0.009 0.000 1.195 118 R CA 1.614 57.726 56.100 0.020 0.000 0.929 118 R CB -1.582 28.732 30.300 0.022 0.000 1.402 118 R HN 2.629 nan 8.270 nan 0.000 0.540 119 G N 0.404 109.205 108.800 0.002 0.000 2.168 119 G HA2 -0.390 3.558 3.960 -0.021 0.000 0.257 119 G HA3 -0.390 3.558 3.960 -0.021 0.000 0.257 119 G C 0.137 175.032 174.900 -0.008 0.000 0.997 119 G CA 0.873 45.968 45.100 -0.009 0.000 0.708 119 G HN 0.418 nan 8.290 nan 0.000 0.520 120 R N -0.097 120.401 120.500 -0.002 0.000 2.457 120 R HA 0.645 4.972 4.340 -0.021 0.000 0.284 120 R C 0.377 176.673 176.300 -0.007 0.000 1.024 120 R CA 0.111 56.213 56.100 0.002 0.000 1.025 120 R CB 1.304 31.611 30.300 0.013 0.000 1.063 120 R HN 0.441 nan 8.270 nan 0.000 0.493 121 A N 2.558 125.380 122.820 0.004 0.000 2.736 121 A HA 0.195 4.502 4.320 -0.021 0.000 0.335 121 A C 0.254 177.851 177.584 0.022 0.000 1.446 121 A CA -0.552 51.495 52.037 0.016 0.000 1.028 121 A CB 0.195 19.220 19.000 0.041 0.000 1.154 121 A HN 0.854 nan 8.150 nan 0.000 0.507 122 E N 1.029 121.210 120.200 -0.032 0.000 2.150 122 E HA -0.129 4.208 4.350 -0.021 0.000 0.193 122 E C 0.536 177.093 176.600 -0.071 0.000 0.985 122 E CA 1.399 57.754 56.400 -0.075 0.000 0.814 122 E CB -0.290 29.343 29.700 -0.111 0.000 0.752 122 E HN 0.787 nan 8.360 nan 0.000 0.466 123 F N -0.083 119.957 119.950 0.150 0.000 2.216 123 F HA -0.109 4.403 4.527 -0.025 0.000 0.300 123 F C 1.749 177.590 175.800 0.067 0.000 1.085 123 F CA 0.571 58.629 58.000 0.096 0.000 1.326 123 F CB -0.414 38.650 39.000 0.108 0.000 1.027 123 F HN 0.056 nan 8.300 nan 0.000 0.497 124 L N -0.164 121.197 121.223 0.230 0.000 2.072 124 L HA -0.109 4.218 4.340 -0.021 0.000 0.205 124 L C 2.673 179.598 176.870 0.091 0.000 1.079 124 L CA 2.207 57.130 54.840 0.138 0.000 0.752 124 L CB -1.907 40.215 42.059 0.105 0.000 0.906 124 L HN 0.295 nan 8.230 nan 0.000 0.436 125 T N -3.895 110.702 114.554 0.072 0.000 3.072 125 T HA 0.154 4.491 4.350 -0.021 0.000 0.266 125 T C 1.550 176.279 174.700 0.048 0.000 1.127 125 T CA 0.720 62.848 62.100 0.047 0.000 1.107 125 T CB -0.188 68.698 68.868 0.030 0.000 0.910 125 T HN 0.440 nan 8.240 nan 0.000 0.513 126 G N 1.343 110.185 108.800 0.069 0.000 2.179 126 G HA2 -0.273 3.674 3.960 -0.021 0.000 0.260 126 G HA3 -0.273 3.674 3.960 -0.021 0.000 0.260 126 G C 0.568 175.495 174.900 0.044 0.000 0.977 126 G CA 0.329 45.469 45.100 0.066 0.000 0.641 126 G HN 0.500 nan 8.290 nan 0.000 0.533 127 D N -0.054 120.360 120.400 0.023 0.000 2.221 127 D HA 0.001 4.629 4.640 -0.021 0.000 0.204 127 D C 1.423 177.713 176.300 -0.016 0.000 0.982 127 D CA 1.081 55.079 54.000 -0.003 0.000 0.857 127 D CB 0.189 40.978 40.800 -0.018 0.000 0.934 127 D HN 0.533 nan 8.370 nan 0.000 0.475 128 L N -0.134 121.087 121.223 -0.003 0.000 2.354 128 L HA 0.383 4.710 4.340 -0.021 0.000 0.264 128 L C -0.405 176.596 176.870 0.218 0.000 1.008 128 L CA -0.977 53.888 54.840 0.041 0.000 0.819 128 L CB 2.960 44.935 42.059 -0.139 0.000 1.339 128 L HN -0.382 nan 8.230 nan 0.000 0.420 129 V N 1.044 121.074 119.914 0.192 0.000 2.481 129 V HA 0.914 5.021 4.120 -0.021 0.000 0.286 129 V C 0.479 176.647 176.094 0.123 0.000 1.042 129 V CA 0.252 62.641 62.300 0.147 0.000 0.928 129 V CB 1.087 32.945 31.823 0.058 0.000 0.986 129 V HN 1.013 nan 8.190 nan 0.000 0.462 130 G N 0.000 108.783 108.800 -0.029 0.000 5.446 130 G HA2 0.000 3.947 3.960 -0.021 0.000 0.244 130 G HA3 0.000 3.947 3.960 -0.021 0.000 0.244 130 G CA 0.000 45.116 45.100 0.027 0.000 0.502 130 G HN 0.000 nan 8.290 nan 0.000 0.925