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 1sql_1_K DATA FIRST_RESID 1 DATA SEQUENCE GDKLILKGLK FYGFHGAIAE ERTLGQMFLV DIDAWVSLKK AGESDNLEDT DATA SEQUENCE ISYVDIFSLA KEIVEGSPRN LLETVAELIA SKTLEKFHQI NAVRVKLSKP DATA SEQUENCE NVALIKSTID YLGVDIFRQR 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.965 174.900 0.108 0.000 0.946 1 G CA 0.000 45.232 45.100 0.220 0.000 0.502 2 D N 0.614 121.046 120.400 0.053 0.000 2.363 2 D HA 0.456 5.096 4.640 0.000 0.000 0.240 2 D C 0.411 176.630 176.300 -0.134 0.000 1.236 2 D CA 0.413 54.395 54.000 -0.031 0.000 0.927 2 D CB 1.029 41.824 40.800 -0.008 0.000 1.150 2 D HN 0.657 nan 8.370 nan 0.000 0.458 3 K N -0.706 119.582 120.400 -0.187 0.000 2.587 3 K HA 0.434 4.754 4.320 0.000 0.000 0.276 3 K C -1.688 174.808 176.600 -0.174 0.000 0.956 3 K CA -0.947 55.170 56.287 -0.284 0.000 0.857 3 K CB 0.946 33.060 32.500 -0.645 0.000 1.431 3 K HN 0.065 nan 8.250 nan 0.000 0.420 4 L N 2.263 123.403 121.223 -0.138 0.000 2.289 4 L HA 0.426 4.766 4.340 0.000 0.000 0.285 4 L C -0.519 176.300 176.870 -0.085 0.000 1.049 4 L CA -0.711 54.100 54.840 -0.049 0.000 0.804 4 L CB 1.024 43.078 42.059 -0.008 0.000 1.195 4 L HN 0.565 nan 8.230 nan 0.000 0.428 5 I N 5.412 125.940 120.570 -0.070 0.000 2.378 5 I HA 0.365 4.535 4.170 0.000 0.000 0.291 5 I C -0.622 175.439 176.117 -0.094 0.000 0.992 5 I CA -0.667 60.577 61.300 -0.094 0.000 1.154 5 I CB 1.579 39.515 38.000 -0.107 0.000 1.315 5 I HN 0.314 nan 8.210 nan 0.000 0.448 6 L N 6.704 127.894 121.223 -0.055 0.000 2.345 6 L HA 0.457 4.797 4.340 0.000 0.000 0.274 6 L C -0.064 176.788 176.870 -0.030 0.000 0.999 6 L CA -0.152 54.666 54.840 -0.037 0.000 0.849 6 L CB 1.311 43.405 42.059 0.057 0.000 1.220 6 L HN 0.506 nan 8.230 nan 0.000 0.422 7 K N 2.070 122.434 120.400 -0.060 0.000 2.324 7 K HA 0.687 5.007 4.320 0.000 0.000 0.253 7 K C 0.701 177.260 176.600 -0.069 0.000 0.932 7 K CA -0.057 56.195 56.287 -0.058 0.000 0.799 7 K CB 1.665 34.129 32.500 -0.061 0.000 1.154 7 K HN 0.616 nan 8.250 nan 0.000 0.425 8 G N 2.963 111.716 108.800 -0.078 0.000 2.160 8 G HA2 -0.212 3.748 3.960 0.000 0.000 0.244 8 G HA3 -0.212 3.748 3.960 0.000 0.000 0.244 8 G C -0.474 174.348 174.900 -0.131 0.000 1.022 8 G CA -0.128 44.913 45.100 -0.099 0.000 0.741 8 G HN 0.395 nan 8.290 nan 0.000 0.508 9 L N 0.455 121.586 121.223 -0.154 0.000 2.462 9 L HA 0.360 4.700 4.340 0.000 0.000 0.272 9 L C 0.881 177.446 176.870 -0.508 0.000 1.166 9 L CA 0.805 55.450 54.840 -0.324 0.000 0.880 9 L CB 0.711 42.584 42.059 -0.309 0.000 1.142 9 L HN 0.198 nan 8.230 nan 0.000 0.473 10 K N 4.478 124.537 120.400 -0.569 0.000 2.307 10 K HA 0.587 4.907 4.320 0.000 0.000 0.263 10 K C -1.345 175.010 176.600 -0.409 0.000 0.973 10 K CA -0.421 55.646 56.287 -0.367 0.000 0.846 10 K CB 1.271 33.688 32.500 -0.138 0.000 1.100 10 K HN 0.172 nan 8.250 nan 0.000 0.438 11 F N 1.269 121.303 119.950 0.141 0.000 2.588 11 F HA 0.275 4.802 4.527 0.000 0.000 0.310 11 F C -0.508 175.441 175.800 0.249 0.000 1.082 11 F CA -1.181 56.918 58.000 0.165 0.000 0.929 11 F CB 0.934 39.990 39.000 0.094 0.000 1.254 11 F HN 0.352 nan 8.300 nan 0.000 0.455 12 Y N 1.179 121.684 120.300 0.343 0.000 2.326 12 Y HA 0.681 5.231 4.550 0.000 0.000 0.337 12 Y C 0.124 176.157 175.900 0.222 0.000 1.023 12 Y CA -0.351 57.883 58.100 0.223 0.000 1.143 12 Y CB 0.970 39.495 38.460 0.108 0.000 1.183 12 Y HN 0.685 nan 8.280 nan 0.000 0.485 13 G N 3.229 112.117 108.800 0.147 0.000 2.949 13 G HA2 0.447 4.407 3.960 0.000 0.000 0.285 13 G HA3 0.447 4.407 3.960 0.000 0.000 0.285 13 G C -1.628 173.128 174.900 -0.240 0.000 1.395 13 G CA -0.768 44.364 45.100 0.054 0.000 0.901 13 G HN 0.420 nan 8.290 nan 0.000 0.519 14 F N 0.831 120.579 119.950 -0.336 0.000 2.841 14 F HA 0.359 4.886 4.527 0.000 0.000 0.358 14 F C 0.508 176.173 175.800 -0.225 0.000 1.261 14 F CA -0.747 57.152 58.000 -0.168 0.000 1.233 14 F CB 0.194 39.137 39.000 -0.095 0.000 1.008 14 F HN 0.175 nan 8.300 nan 0.000 0.507 15 H N 0.230 119.440 119.070 0.234 0.000 2.488 15 H HA 0.816 5.373 4.556 0.000 0.000 0.347 15 H C 0.644 176.115 175.328 0.237 0.000 1.174 15 H CA -0.371 55.769 56.048 0.153 0.000 1.307 15 H CB 1.613 31.335 29.762 -0.066 0.000 1.517 15 H HN 0.371 nan 8.280 nan 0.000 0.554 16 G N -1.189 107.774 108.800 0.273 0.000 2.329 16 G HA2 0.254 4.214 3.960 0.000 0.000 0.308 16 G HA3 0.254 4.214 3.960 0.000 0.000 0.308 16 G C 0.143 175.117 174.900 0.123 0.000 1.587 16 G CA -0.138 45.072 45.100 0.183 0.000 0.978 16 G HN 0.647 nan 8.290 nan 0.000 0.685 17 A N 0.406 123.281 122.820 0.091 0.000 2.016 17 A HA 0.403 4.723 4.320 0.000 0.000 0.217 17 A C 1.215 178.833 177.584 0.057 0.000 1.162 17 A CA 0.924 53.002 52.037 0.067 0.000 0.662 17 A CB -0.157 18.875 19.000 0.053 0.000 0.812 17 A HN 0.718 nan 8.150 nan 0.000 0.450 18 I N -0.026 120.577 120.570 0.056 0.000 2.395 18 I HA 0.253 4.423 4.170 0.000 0.000 0.289 18 I C 1.713 177.864 176.117 0.055 0.000 1.023 18 I CA 0.061 61.388 61.300 0.047 0.000 1.350 18 I CB 0.473 38.495 38.000 0.036 0.000 1.409 18 I HN 0.218 nan 8.210 nan 0.000 0.507 19 A N 5.593 128.442 122.820 0.049 0.000 1.927 19 A HA -0.210 4.110 4.320 0.000 0.000 0.220 19 A C 1.893 179.515 177.584 0.064 0.000 1.185 19 A CA 1.708 53.777 52.037 0.054 0.000 0.639 19 A CB -0.411 18.614 19.000 0.042 0.000 0.820 19 A HN 0.753 nan 8.150 nan 0.000 0.451 20 E N 0.056 120.288 120.200 0.054 0.000 2.153 20 E HA -0.134 4.216 4.350 0.000 0.000 0.194 20 E C 1.895 178.536 176.600 0.069 0.000 0.988 20 E CA 1.352 57.786 56.400 0.058 0.000 0.811 20 E CB -0.270 29.455 29.700 0.041 0.000 0.746 20 E HN 0.783 nan 8.360 nan 0.000 0.466 21 E N 0.253 120.489 120.200 0.060 0.000 2.110 21 E HA -0.117 4.233 4.350 0.000 0.000 0.193 21 E C 1.938 178.599 176.600 0.102 0.000 0.988 21 E CA 0.653 57.084 56.400 0.050 0.000 0.804 21 E CB -0.069 29.659 29.700 0.046 0.000 0.745 21 E HN 0.173 nan 8.360 nan 0.000 0.458 22 R N 0.221 120.805 120.500 0.139 0.000 2.235 22 R HA -0.052 4.288 4.340 0.000 0.000 0.213 22 R C 2.252 178.739 176.300 0.312 0.000 1.059 22 R CA 1.544 57.768 56.100 0.207 0.000 0.997 22 R CB -0.076 30.309 30.300 0.141 0.000 0.884 22 R HN 0.259 nan 8.270 nan 0.000 0.462 23 T N -2.545 112.160 114.554 0.251 0.000 3.015 23 T HA 0.059 4.409 4.350 0.000 0.000 0.250 23 T C 1.600 176.526 174.700 0.376 0.000 1.057 23 T CA -0.066 62.191 62.100 0.263 0.000 1.066 23 T CB 0.184 69.132 68.868 0.134 0.000 0.959 23 T HN 0.036 nan 8.240 nan 0.000 0.488 24 L N 1.576 122.965 121.223 0.277 0.000 2.316 24 L HA 0.584 4.924 4.340 0.000 0.000 0.207 24 L C 1.175 178.079 176.870 0.056 0.000 1.070 24 L CA 1.534 56.494 54.840 0.201 0.000 0.820 24 L CB -0.532 41.582 42.059 0.092 0.000 0.992 24 L HN 0.671 nan 8.230 nan 0.000 0.466 25 G N 0.182 108.838 108.800 -0.239 0.000 2.828 25 G HA2 -0.089 3.871 3.960 0.000 0.000 0.463 25 G HA3 -0.089 3.871 3.960 0.000 0.000 0.463 25 G C -0.788 173.677 174.900 -0.726 0.000 1.394 25 G CA 0.091 44.665 45.100 -0.876 0.000 0.862 25 G HN 0.800 nan 8.290 nan 0.000 0.540 26 Q N -2.126 116.892 119.800 -1.303 0.000 2.907 26 Q HA 0.608 4.948 4.340 0.000 0.000 0.310 26 Q C -0.920 174.365 176.000 -1.193 0.000 0.861 26 Q CA -1.267 53.876 55.803 -1.100 0.000 0.769 26 Q CB 0.481 28.806 28.738 -0.688 0.000 1.465 26 Q HN 0.728 nan 8.270 nan 0.000 0.449 27 M N 1.185 120.356 119.600 -0.715 0.000 2.249 27 M HA 0.507 4.987 4.480 0.000 0.000 0.351 27 M C -1.176 174.809 176.300 -0.525 0.000 1.180 27 M CA 0.056 55.127 55.300 -0.383 0.000 1.127 27 M CB 0.010 32.520 32.600 -0.150 0.000 1.546 27 M HN 0.573 nan 8.290 nan 0.000 0.461 28 F N 2.047 121.949 119.950 -0.080 0.000 2.546 28 F HA 0.625 5.152 4.527 0.000 0.000 0.320 28 F C -0.379 175.381 175.800 -0.066 0.000 1.076 28 F CA -0.784 57.192 58.000 -0.040 0.000 0.928 28 F CB 1.549 40.572 39.000 0.038 0.000 1.189 28 F HN 0.377 nan 8.300 nan 0.000 0.465 29 L N 3.019 124.279 121.223 0.061 0.000 2.322 29 L HA 0.833 5.173 4.340 0.000 0.000 0.281 29 L C -1.472 175.366 176.870 -0.053 0.000 1.014 29 L CA -0.663 54.135 54.840 -0.070 0.000 0.815 29 L CB 1.388 43.339 42.059 -0.180 0.000 1.247 29 L HN 0.424 nan 8.230 nan 0.000 0.421 30 V N 3.066 122.938 119.914 -0.070 0.000 2.531 30 V HA 0.517 4.637 4.120 0.000 0.000 0.301 30 V C -1.133 174.944 176.094 -0.028 0.000 1.034 30 V CA -0.758 61.533 62.300 -0.016 0.000 0.865 30 V CB 1.819 33.688 31.823 0.077 0.000 0.995 30 V HN 0.607 nan 8.190 nan 0.000 0.424 31 D N 4.304 124.698 120.400 -0.010 0.000 2.375 31 D HA 0.636 5.276 4.640 0.000 0.000 0.247 31 D C -0.776 175.549 176.300 0.042 0.000 1.061 31 D CA -0.188 53.813 54.000 0.001 0.000 0.834 31 D CB 2.403 43.198 40.800 -0.009 0.000 1.247 31 D HN 0.254 nan 8.370 nan 0.000 0.489 32 I N 1.717 122.314 120.570 0.044 0.000 2.499 32 I HA 0.244 4.414 4.170 0.000 0.000 0.288 32 I C -0.917 175.221 176.117 0.035 0.000 1.048 32 I CA -0.678 60.663 61.300 0.069 0.000 1.062 32 I CB 2.127 40.176 38.000 0.081 0.000 1.238 32 I HN 0.095 nan 8.210 nan 0.000 0.426 33 D N 5.361 125.797 120.400 0.060 0.000 2.408 33 D HA 0.588 5.228 4.640 0.000 0.000 0.243 33 D C -0.195 176.103 176.300 -0.002 0.000 1.075 33 D CA -0.121 53.823 54.000 -0.093 0.000 0.832 33 D CB 2.285 42.950 40.800 -0.226 0.000 1.162 33 D HN 0.595 nan 8.370 nan 0.000 0.515 34 A N 3.049 125.823 122.820 -0.076 0.000 2.267 34 A HA 0.349 4.669 4.320 0.000 0.000 0.315 34 A C -0.561 177.035 177.584 0.020 0.000 1.297 34 A CA -0.828 51.254 52.037 0.075 0.000 0.865 34 A CB 0.658 19.680 19.000 0.036 0.000 1.165 34 A HN 0.505 nan 8.150 nan 0.000 0.513 35 W N 3.231 124.573 121.300 0.069 0.000 2.485 35 W HA 0.434 5.095 4.660 0.000 0.000 0.315 35 W C -0.396 176.154 176.519 0.051 0.000 1.304 35 W CA 0.207 57.597 57.345 0.076 0.000 1.345 35 W CB 1.332 30.862 29.460 0.117 0.000 1.368 35 W HN 0.500 nan 8.180 nan 0.000 0.497 36 V N 3.833 123.842 119.914 0.158 0.000 2.924 36 V HA 0.213 4.333 4.120 0.000 0.000 0.300 36 V C -0.354 175.783 176.094 0.071 0.000 1.227 36 V CA -0.500 61.866 62.300 0.110 0.000 0.954 36 V CB 2.206 34.064 31.823 0.058 0.000 1.055 36 V HN 0.355 nan 8.190 nan 0.000 0.429 37 S N 4.939 120.683 115.700 0.074 0.000 2.533 37 S HA 0.405 4.875 4.470 0.000 0.000 0.282 37 S C 0.610 175.226 174.600 0.027 0.000 1.304 37 S CA -0.153 58.079 58.200 0.053 0.000 1.063 37 S CB 0.314 63.546 63.200 0.055 0.000 0.881 37 S HN 0.664 nan 8.310 nan 0.000 0.493 38 L N 4.544 125.776 121.223 0.014 0.000 2.766 38 L HA 0.273 4.613 4.340 0.000 0.000 0.242 38 L C 2.099 178.970 176.870 0.002 0.000 1.136 38 L CA -0.088 54.752 54.840 0.000 0.000 0.933 38 L CB -0.166 41.887 42.059 -0.010 0.000 1.241 38 L HN 0.618 nan 8.230 nan 0.000 0.522 39 K N 1.501 121.907 120.400 0.010 0.000 2.026 39 K HA -0.220 4.100 4.320 0.000 0.000 0.208 39 K C 2.128 178.732 176.600 0.007 0.000 1.048 39 K CA 1.506 57.798 56.287 0.009 0.000 0.929 39 K CB 0.160 32.669 32.500 0.015 0.000 0.713 39 K HN 0.088 nan 8.250 nan 0.000 0.439 40 K N 0.032 120.438 120.400 0.009 0.000 2.009 40 K HA -0.178 4.142 4.320 0.000 0.000 0.210 40 K C 1.960 178.561 176.600 0.001 0.000 1.049 40 K CA 1.565 57.857 56.287 0.008 0.000 0.929 40 K CB -0.246 32.261 32.500 0.012 0.000 0.714 40 K HN 0.239 nan 8.250 nan 0.000 0.440 41 A N 0.480 123.298 122.820 -0.004 0.000 1.972 41 A HA -0.053 4.267 4.320 0.000 0.000 0.219 41 A C 2.298 179.874 177.584 -0.013 0.000 1.169 41 A CA 1.769 53.798 52.037 -0.013 0.000 0.635 41 A CB -0.978 18.007 19.000 -0.025 0.000 0.810 41 A HN 0.576 nan 8.150 nan 0.000 0.446 42 G N -0.547 108.248 108.800 -0.008 0.000 2.422 42 G HA2 -0.149 3.811 3.960 0.000 0.000 0.218 42 G HA3 -0.149 3.811 3.960 0.000 0.000 0.218 42 G C 1.378 176.275 174.900 -0.004 0.000 1.140 42 G CA 1.008 46.104 45.100 -0.006 0.000 0.775 42 G HN 0.669 nan 8.290 nan 0.000 0.545 43 E N 0.074 120.273 120.200 -0.002 0.000 2.364 43 E HA 0.025 4.375 4.350 0.000 0.000 0.196 43 E C 2.649 179.248 176.600 -0.002 0.000 0.990 43 E CA 0.687 57.086 56.400 -0.001 0.000 0.886 43 E CB 0.318 30.019 29.700 0.002 0.000 0.866 43 E HN 0.533 nan 8.360 nan 0.000 0.493 44 S N 0.426 116.124 115.700 -0.003 0.000 2.441 44 S HA -0.066 4.404 4.470 0.000 0.000 0.224 44 S C 0.941 175.537 174.600 -0.007 0.000 1.043 44 S CA 0.750 58.948 58.200 -0.004 0.000 0.948 44 S CB 0.240 63.438 63.200 -0.003 0.000 0.810 44 S HN 0.143 nan 8.310 nan 0.000 0.504 45 D N 0.842 121.235 120.400 -0.011 0.000 3.041 45 D HA -0.122 4.518 4.640 0.000 0.000 0.220 45 D C -1.160 175.129 176.300 -0.018 0.000 1.157 45 D CA 0.624 54.615 54.000 -0.015 0.000 0.876 45 D CB -1.908 38.885 40.800 -0.012 0.000 1.107 45 D HN 0.477 nan 8.370 nan 0.000 0.422 46 N N 0.535 119.225 118.700 -0.018 0.000 2.405 46 N HA 0.203 4.943 4.740 0.000 0.000 0.299 46 N C 1.314 176.808 175.510 -0.026 0.000 1.075 46 N CA -0.726 52.314 53.050 -0.018 0.000 0.884 46 N CB 1.414 39.895 38.487 -0.010 0.000 1.194 46 N HN -0.060 nan 8.380 nan 0.000 0.491 47 L N 1.600 122.805 121.223 -0.031 0.000 2.079 47 L HA -0.190 4.150 4.340 0.000 0.000 0.210 47 L C 2.136 178.989 176.870 -0.029 0.000 1.081 47 L CA 1.728 56.542 54.840 -0.042 0.000 0.752 47 L CB -0.941 41.093 42.059 -0.041 0.000 0.896 47 L HN 0.729 nan 8.230 nan 0.000 0.433 48 E N -0.522 119.670 120.200 -0.012 0.000 2.267 48 E HA -0.234 4.116 4.350 0.000 0.000 0.197 48 E C 0.899 177.502 176.600 0.005 0.000 0.998 48 E CA 1.444 57.845 56.400 0.002 0.000 0.830 48 E CB -0.245 29.460 29.700 0.008 0.000 0.751 48 E HN 0.427 nan 8.360 nan 0.000 0.491 49 D N 0.165 120.562 120.400 -0.005 0.000 2.340 49 D HA 0.055 4.695 4.640 0.000 0.000 0.220 49 D C 0.361 176.655 176.300 -0.011 0.000 1.039 49 D CA 0.591 54.590 54.000 -0.002 0.000 0.866 49 D CB 0.758 41.556 40.800 -0.003 0.000 0.913 49 D HN 0.147 nan 8.370 nan 0.000 0.523 50 T N -0.519 114.017 114.554 -0.030 0.000 2.654 50 T HA 0.626 4.976 4.350 0.000 0.000 0.289 50 T C -1.399 173.258 174.700 -0.072 0.000 1.062 50 T CA -0.785 61.283 62.100 -0.053 0.000 1.041 50 T CB 1.299 70.117 68.868 -0.084 0.000 1.417 50 T HN -0.001 nan 8.240 nan 0.000 0.510 51 I N -0.082 120.410 120.570 -0.130 0.000 2.545 51 I HA 0.681 4.851 4.170 0.000 0.000 0.292 51 I C -0.059 175.895 176.117 -0.272 0.000 1.040 51 I CA -0.952 60.233 61.300 -0.192 0.000 1.068 51 I CB 2.084 39.898 38.000 -0.310 0.000 1.251 51 I HN 0.503 nan 8.210 nan 0.000 0.424 52 S N 4.062 119.613 115.700 -0.249 0.000 2.498 52 S HA 0.176 4.646 4.470 0.000 0.000 0.281 52 S C 0.812 175.274 174.600 -0.229 0.000 1.265 52 S CA -0.348 57.677 58.200 -0.291 0.000 1.071 52 S CB -0.000 63.107 63.200 -0.155 0.000 0.894 52 S HN 0.678 nan 8.310 nan 0.000 0.491 53 Y N 3.176 123.415 120.300 -0.101 0.000 2.574 53 Y HA 0.079 4.629 4.550 -0.000 0.000 0.294 53 Y C 1.530 177.444 175.900 0.024 0.000 1.142 53 Y CA 0.065 58.121 58.100 -0.073 0.000 1.314 53 Y CB -0.464 37.963 38.460 -0.054 0.000 0.991 53 Y HN 0.434 nan 8.280 nan 0.000 0.555 54 V N 0.779 120.893 119.914 0.334 0.000 2.719 54 V HA -0.183 3.937 4.120 0.000 0.000 0.252 54 V C 1.602 177.863 176.094 0.278 0.000 1.065 54 V CA 1.739 64.219 62.300 0.299 0.000 1.086 54 V CB -0.371 31.563 31.823 0.185 0.000 0.700 54 V HN 0.388 nan 8.190 nan 0.000 0.467 55 D N 0.235 120.737 120.400 0.171 0.000 2.183 55 D HA -0.051 4.589 4.640 0.000 0.000 0.203 55 D C 2.125 178.588 176.300 0.270 0.000 0.969 55 D CA 0.936 55.073 54.000 0.228 0.000 0.842 55 D CB 0.032 40.996 40.800 0.273 0.000 0.957 55 D HN 0.284 nan 8.370 nan 0.000 0.484 56 I N 0.402 121.046 120.570 0.124 0.000 2.252 56 I HA -0.187 3.983 4.170 0.000 0.000 0.245 56 I C 2.302 178.547 176.117 0.212 0.000 1.102 56 I CA 0.606 61.990 61.300 0.139 0.000 1.385 56 I CB -1.105 36.911 38.000 0.026 0.000 1.064 56 I HN -0.065 nan 8.210 nan 0.000 0.414 57 F N 2.253 122.283 119.950 0.133 0.000 2.095 57 F HA -0.238 4.289 4.527 0.000 0.000 0.298 57 F C 2.737 178.625 175.800 0.148 0.000 1.104 57 F CA 1.934 60.038 58.000 0.174 0.000 1.232 57 F CB -0.298 38.804 39.000 0.170 0.000 0.987 57 F HN -0.053 nan 8.300 nan 0.000 0.475 58 S N 0.690 116.484 115.700 0.157 0.000 2.368 58 S HA -0.188 4.282 4.470 0.000 0.000 0.225 58 S C 1.865 176.406 174.600 -0.098 0.000 1.030 58 S CA 1.352 59.558 58.200 0.010 0.000 0.999 58 S CB -0.743 62.538 63.200 0.135 0.000 0.844 58 S HN 0.413 nan 8.310 nan 0.000 0.459 59 L N 1.931 123.156 121.223 0.003 0.000 2.017 59 L HA 0.006 4.346 4.340 0.000 0.000 0.208 59 L C 2.330 179.135 176.870 -0.109 0.000 1.073 59 L CA 1.958 56.789 54.840 -0.016 0.000 0.745 59 L CB -1.116 41.002 42.059 0.098 0.000 0.894 59 L HN 0.241 nan 8.230 nan 0.000 0.432 60 A N -0.608 122.139 122.820 -0.122 0.000 1.898 60 A HA -0.241 4.079 4.320 0.000 0.000 0.216 60 A C 2.436 179.744 177.584 -0.460 0.000 1.181 60 A CA 1.814 53.757 52.037 -0.157 0.000 0.620 60 A CB -0.610 18.394 19.000 0.007 0.000 0.819 60 A HN 0.522 nan 8.150 nan 0.000 0.442 61 K N -0.043 119.845 120.400 -0.852 0.000 2.009 61 K HA -0.241 4.079 4.320 0.000 0.000 0.210 61 K C 2.061 178.235 176.600 -0.711 0.000 1.049 61 K CA 1.883 57.288 56.287 -1.469 0.000 0.929 61 K CB -0.252 31.513 32.500 -1.226 0.000 0.714 61 K HN 0.586 nan 8.250 nan 0.000 0.440 62 E N 0.099 120.056 120.200 -0.405 0.000 2.118 62 E HA -0.196 4.154 4.350 0.000 0.000 0.195 62 E C 1.889 178.385 176.600 -0.173 0.000 0.992 62 E CA 1.178 57.445 56.400 -0.223 0.000 0.804 62 E CB 0.084 29.699 29.700 -0.143 0.000 0.741 62 E HN 0.296 nan 8.360 nan 0.000 0.458 63 I N 0.611 121.071 120.570 -0.183 0.000 2.193 63 I HA -0.192 3.978 4.170 0.000 0.000 0.240 63 I C 2.508 178.571 176.117 -0.090 0.000 1.084 63 I CA 0.725 61.953 61.300 -0.121 0.000 1.365 63 I CB -1.209 36.721 38.000 -0.118 0.000 1.064 63 I HN 0.088 nan 8.210 nan 0.000 0.410 64 V N 1.122 120.945 119.914 -0.151 0.000 2.392 64 V HA -0.230 3.890 4.120 0.000 0.000 0.249 64 V C 2.011 178.133 176.094 0.047 0.000 1.059 64 V CA 1.631 63.901 62.300 -0.049 0.000 1.051 64 V CB -0.775 31.021 31.823 -0.045 0.000 0.658 64 V HN 0.469 nan 8.190 nan 0.000 0.455 65 E N -0.011 120.152 120.200 -0.061 0.000 2.479 65 E HA 0.189 4.539 4.350 0.000 0.000 0.193 65 E C 1.357 177.974 176.600 0.028 0.000 1.049 65 E CA 0.270 56.688 56.400 0.029 0.000 0.870 65 E CB 0.194 29.888 29.700 -0.010 0.000 0.944 65 E HN 0.644 nan 8.360 nan 0.000 0.492 66 G N 1.010 109.820 108.800 0.016 0.000 2.485 66 G HA2 0.058 4.018 3.960 0.000 0.000 0.260 66 G HA3 0.058 4.018 3.960 0.000 0.000 0.260 66 G C 0.065 174.986 174.900 0.035 0.000 1.459 66 G CA -0.613 44.494 45.100 0.012 0.000 1.060 66 G HN 0.048 nan 8.290 nan 0.000 0.546 67 S N 1.943 117.660 115.700 0.028 0.000 2.558 67 S HA 0.176 4.646 4.470 0.000 0.000 0.291 67 S C -1.934 172.728 174.600 0.104 0.000 1.306 67 S CA -0.413 57.802 58.200 0.025 0.000 1.056 67 S CB 0.735 63.943 63.200 0.014 0.000 0.836 67 S HN 0.458 nan 8.310 nan 0.000 0.504 68 P HA 0.168 nan 4.420 nan 0.000 0.268 68 P C -0.562 176.871 177.300 0.222 0.000 1.204 68 P CA -0.117 63.050 63.100 0.111 0.000 0.768 68 P CB 0.510 32.251 31.700 0.068 0.000 0.842 69 R N 2.718 123.474 120.500 0.428 0.000 2.807 69 R HA 0.286 4.626 4.340 0.000 0.000 0.276 69 R C 1.240 177.643 176.300 0.171 0.000 0.979 69 R CA -0.875 55.340 56.100 0.192 0.000 0.928 69 R CB 1.324 31.641 30.300 0.028 0.000 1.191 69 R HN 0.398 nan 8.270 nan 0.000 0.471 70 N N 0.816 119.573 118.700 0.095 0.000 2.106 70 N HA -0.027 4.713 4.740 0.000 0.000 0.188 70 N C 0.479 176.041 175.510 0.087 0.000 1.029 70 N CA 1.151 54.256 53.050 0.091 0.000 0.848 70 N CB 0.148 38.670 38.487 0.060 0.000 1.007 70 N HN 0.344 nan 8.380 nan 0.000 0.423 71 L N 0.742 121.993 121.223 0.046 0.000 2.334 71 L HA 0.329 4.669 4.340 0.000 0.000 0.272 71 L C 1.596 178.460 176.870 -0.010 0.000 1.020 71 L CA -0.560 54.300 54.840 0.034 0.000 0.812 71 L CB 1.935 44.007 42.059 0.021 0.000 1.264 71 L HN -0.115 nan 8.230 nan 0.000 0.439 72 L N 0.473 121.711 121.223 0.026 0.000 2.141 72 L HA -0.155 4.185 4.340 0.000 0.000 0.209 72 L C 2.045 178.896 176.870 -0.032 0.000 1.094 72 L CA 1.093 55.935 54.840 0.003 0.000 0.763 72 L CB -0.209 41.899 42.059 0.083 0.000 0.908 72 L HN 0.747 nan 8.230 nan 0.000 0.437 73 E N -0.006 120.190 120.200 -0.007 0.000 2.070 73 E HA -0.203 4.147 4.350 0.000 0.000 0.197 73 E C 2.127 178.704 176.600 -0.037 0.000 1.004 73 E CA 2.089 58.484 56.400 -0.009 0.000 0.805 73 E CB -0.393 29.309 29.700 0.004 0.000 0.744 73 E HN 0.374 nan 8.360 nan 0.000 0.451 74 T N 0.029 114.550 114.554 -0.056 0.000 2.746 74 T HA -0.130 4.220 4.350 0.000 0.000 0.267 74 T C 2.008 176.634 174.700 -0.123 0.000 1.039 74 T CA 1.375 63.430 62.100 -0.076 0.000 1.142 74 T CB -0.335 68.490 68.868 -0.072 0.000 0.866 74 T HN -0.021 nan 8.240 nan 0.000 0.444 75 V N 1.800 121.592 119.914 -0.204 0.000 2.307 75 V HA -0.123 3.997 4.120 0.000 0.000 0.245 75 V C 2.946 178.948 176.094 -0.153 0.000 1.045 75 V CA 1.597 63.731 62.300 -0.277 0.000 1.024 75 V CB -1.308 30.215 31.823 -0.499 0.000 0.651 75 V HN 0.524 nan 8.190 nan 0.000 0.449 76 A N -0.044 122.717 122.820 -0.099 0.000 1.902 76 A HA -0.265 4.055 4.320 0.000 0.000 0.217 76 A C 2.194 179.758 177.584 -0.033 0.000 1.181 76 A CA 2.104 54.116 52.037 -0.042 0.000 0.623 76 A CB -0.518 18.477 19.000 -0.008 0.000 0.818 76 A HN 0.547 nan 8.150 nan 0.000 0.443 77 E N -0.676 119.499 120.200 -0.041 0.000 2.110 77 E HA -0.132 4.218 4.350 0.000 0.000 0.193 77 E C 1.727 178.303 176.600 -0.040 0.000 0.988 77 E CA 0.826 57.205 56.400 -0.034 0.000 0.804 77 E CB -0.237 29.443 29.700 -0.033 0.000 0.745 77 E HN 0.374 nan 8.360 nan 0.000 0.458 78 L N 0.281 121.470 121.223 -0.056 0.000 2.056 78 L HA -0.035 4.305 4.340 0.000 0.000 0.207 78 L C 2.071 178.915 176.870 -0.044 0.000 1.078 78 L CA 1.376 56.182 54.840 -0.056 0.000 0.749 78 L CB -0.492 41.521 42.059 -0.077 0.000 0.901 78 L HN 0.276 nan 8.230 nan 0.000 0.433 79 I N -1.115 119.430 120.570 -0.042 0.000 2.179 79 I HA -0.313 3.857 4.170 0.000 0.000 0.242 79 I C 2.555 178.676 176.117 0.008 0.000 1.088 79 I CA 1.179 62.470 61.300 -0.016 0.000 1.357 79 I CB -0.630 37.367 38.000 -0.005 0.000 1.051 79 I HN 0.239 nan 8.210 nan 0.000 0.409 80 A N 1.120 123.941 122.820 0.001 0.000 1.865 80 A HA -0.252 4.068 4.320 0.000 0.000 0.217 80 A C 2.544 180.125 177.584 -0.006 0.000 1.191 80 A CA 2.578 54.616 52.037 0.002 0.000 0.623 80 A CB -1.003 17.985 19.000 -0.019 0.000 0.826 80 A HN 0.539 nan 8.150 nan 0.000 0.444 81 S N -0.043 115.646 115.700 -0.019 0.000 2.356 81 S HA -0.187 4.283 4.470 0.000 0.000 0.223 81 S C 1.880 176.469 174.600 -0.018 0.000 1.032 81 S CA 1.569 59.756 58.200 -0.022 0.000 1.005 81 S CB -0.420 62.763 63.200 -0.028 0.000 0.867 81 S HN 0.587 nan 8.310 nan 0.000 0.449 82 K N 0.646 121.034 120.400 -0.021 0.000 2.148 82 K HA 0.005 4.325 4.320 0.000 0.000 0.204 82 K C 2.363 178.950 176.600 -0.022 0.000 1.050 82 K CA 1.533 57.800 56.287 -0.033 0.000 0.942 82 K CB -0.486 31.990 32.500 -0.040 0.000 0.724 82 K HN 0.413 nan 8.250 nan 0.000 0.446 83 T N 1.862 116.442 114.554 0.042 0.000 2.674 83 T HA -0.093 4.257 4.350 0.000 0.000 0.265 83 T C 1.804 176.588 174.700 0.141 0.000 1.039 83 T CA 1.045 63.236 62.100 0.152 0.000 1.150 83 T CB -0.164 68.806 68.868 0.171 0.000 0.864 83 T HN 0.104 nan 8.240 nan 0.000 0.427 84 L N 0.690 121.958 121.223 0.076 0.000 2.131 84 L HA -0.088 4.252 4.340 0.000 0.000 0.210 84 L C 2.774 179.661 176.870 0.027 0.000 1.092 84 L CA 1.343 56.220 54.840 0.062 0.000 0.759 84 L CB -0.452 41.622 42.059 0.025 0.000 0.903 84 L HN 0.371 nan 8.230 nan 0.000 0.435 85 E N 0.533 120.724 120.200 -0.016 0.000 2.047 85 E HA -0.278 4.072 4.350 0.000 0.000 0.191 85 E C 2.132 178.653 176.600 -0.132 0.000 0.987 85 E CA 1.217 57.596 56.400 -0.034 0.000 0.799 85 E CB 0.192 29.864 29.700 -0.046 0.000 0.752 85 E HN 0.144 nan 8.360 nan 0.000 0.449 86 K N -0.294 119.927 120.400 -0.297 0.000 2.103 86 K HA -0.044 4.276 4.320 0.000 0.000 0.204 86 K C -0.226 175.769 176.600 -1.008 0.000 1.052 86 K CA 0.857 56.736 56.287 -0.681 0.000 0.945 86 K CB 0.033 31.959 32.500 -0.957 0.000 0.722 86 K HN -0.008 nan 8.250 nan 0.000 0.443 87 F N 1.242 121.047 119.950 -0.242 0.000 2.359 87 F HA 0.264 4.791 4.527 0.000 0.000 0.369 87 F C 0.673 176.347 175.800 -0.209 0.000 1.084 87 F CA -0.940 56.884 58.000 -0.294 0.000 1.096 87 F CB 0.945 39.874 39.000 -0.119 0.000 1.335 87 F HN 0.040 nan 8.300 nan 0.000 0.457 88 H N 1.219 120.368 119.070 0.131 0.000 2.387 88 H HA -0.158 4.398 4.556 0.000 0.000 0.299 88 H C 1.342 176.730 175.328 0.100 0.000 1.099 88 H CA 1.595 57.694 56.048 0.085 0.000 1.315 88 H CB -0.226 29.567 29.762 0.051 0.000 1.380 88 H HN 0.569 nan 8.280 nan 0.000 0.513 89 Q N 0.854 120.773 119.800 0.198 0.000 2.170 89 Q HA 0.030 4.370 4.340 0.000 0.000 0.203 89 Q C 0.865 176.942 176.000 0.128 0.000 0.976 89 Q CA 0.449 56.338 55.803 0.143 0.000 0.858 89 Q CB -0.087 28.716 28.738 0.109 0.000 0.907 89 Q HN 0.431 nan 8.270 nan 0.000 0.433 90 I N 1.965 122.620 120.570 0.142 0.000 2.618 90 I HA -0.091 4.079 4.170 0.000 0.000 0.284 90 I C 0.880 177.078 176.117 0.135 0.000 1.146 90 I CA -0.100 61.286 61.300 0.143 0.000 1.425 90 I CB 0.597 38.690 38.000 0.155 0.000 1.383 90 I HN 0.224 nan 8.210 nan 0.000 0.562 91 N N 4.837 123.631 118.700 0.156 0.000 2.415 91 N HA 0.246 4.986 4.740 0.000 0.000 0.174 91 N C 0.064 175.598 175.510 0.040 0.000 1.048 91 N CA 0.280 53.395 53.050 0.108 0.000 0.895 91 N CB 0.760 39.325 38.487 0.131 0.000 1.036 91 N HN 0.693 nan 8.380 nan 0.000 0.449 92 A N -0.073 122.804 122.820 0.094 0.000 2.597 92 A HA 0.582 4.902 4.320 0.000 0.000 0.292 92 A C -1.771 175.909 177.584 0.159 0.000 1.057 92 A CA -0.520 51.447 52.037 -0.117 0.000 0.674 92 A CB 1.505 20.225 19.000 -0.466 0.000 1.278 92 A HN -0.102 nan 8.150 nan 0.000 0.416 93 V N 1.119 121.012 119.914 -0.035 0.000 2.733 93 V HA 0.786 4.906 4.120 0.000 0.000 0.306 93 V C -0.626 175.584 176.094 0.193 0.000 1.084 93 V CA -0.610 61.834 62.300 0.240 0.000 0.905 93 V CB 1.774 33.680 31.823 0.139 0.000 1.010 93 V HN 1.103 nan 8.190 nan 0.000 0.424 94 R N 4.698 125.520 120.500 0.538 0.000 2.338 94 R HA 0.794 5.134 4.340 0.000 0.000 0.317 94 R C -1.801 174.659 176.300 0.268 0.000 0.968 94 R CA -0.406 55.984 56.100 0.483 0.000 0.849 94 R CB 1.822 32.562 30.300 0.734 0.000 1.128 94 R HN 0.609 nan 8.270 nan 0.000 0.448 95 V N 5.368 125.390 119.914 0.180 0.000 2.407 95 V HA 0.340 4.460 4.120 0.000 0.000 0.291 95 V C -0.544 175.609 176.094 0.098 0.000 1.018 95 V CA -0.842 61.528 62.300 0.116 0.000 0.842 95 V CB 1.580 33.448 31.823 0.075 0.000 0.996 95 V HN 0.735 nan 8.190 nan 0.000 0.426 96 K N 4.893 125.340 120.400 0.078 0.000 2.293 96 K HA 0.649 4.970 4.320 0.000 0.000 0.267 96 K C -1.245 175.368 176.600 0.022 0.000 1.010 96 K CA -0.767 55.552 56.287 0.054 0.000 0.875 96 K CB 2.249 34.773 32.500 0.040 0.000 1.106 96 K HN 0.417 nan 8.250 nan 0.000 0.450 97 L N 1.861 123.104 121.223 0.033 0.000 2.349 97 L HA 0.434 4.774 4.340 0.000 0.000 0.278 97 L C -1.141 175.762 176.870 0.055 0.000 0.996 97 L CA 0.048 54.913 54.840 0.041 0.000 0.825 97 L CB 1.828 43.914 42.059 0.044 0.000 1.243 97 L HN 0.541 nan 8.230 nan 0.000 0.412 98 S N 3.430 119.145 115.700 0.025 0.000 2.627 98 S HA 0.626 5.096 4.470 0.000 0.000 0.283 98 S C -1.096 173.534 174.600 0.049 0.000 1.127 98 S CA -0.999 57.214 58.200 0.022 0.000 0.863 98 S CB 1.963 65.005 63.200 -0.263 0.000 1.121 98 S HN 0.462 nan 8.310 nan 0.000 0.479 99 K N 2.372 122.804 120.400 0.054 0.000 2.389 99 K HA 0.335 4.655 4.320 0.000 0.000 0.261 99 K C -1.950 174.643 176.600 -0.011 0.000 1.014 99 K CA -2.235 54.001 56.287 -0.084 0.000 0.920 99 K CB 1.466 33.900 32.500 -0.110 0.000 1.149 99 K HN 0.298 nan 8.250 nan 0.000 0.444 100 P HA -0.097 nan 4.420 nan 0.000 0.225 100 P C -0.549 176.738 177.300 -0.022 0.000 1.156 100 P CA 0.792 63.908 63.100 0.027 0.000 0.787 100 P CB 0.379 32.073 31.700 -0.010 0.000 0.802 101 N N 0.579 119.220 118.700 -0.098 0.000 2.776 101 N HA 0.200 4.940 4.740 0.000 0.000 0.245 101 N C -0.800 174.642 175.510 -0.114 0.000 1.121 101 N CA -0.396 52.595 53.050 -0.098 0.000 0.852 101 N CB 1.926 40.341 38.487 -0.120 0.000 1.142 101 N HN -0.132 nan 8.380 nan 0.000 0.514 102 V N 1.180 121.053 119.914 -0.069 0.000 2.432 102 V HA 0.325 4.445 4.120 0.000 0.000 0.271 102 V C 1.025 177.091 176.094 -0.048 0.000 1.046 102 V CA -1.002 61.263 62.300 -0.059 0.000 0.945 102 V CB 0.682 32.490 31.823 -0.025 0.000 0.992 102 V HN 0.599 nan 8.190 nan 0.000 0.471 103 A N 5.601 128.390 122.820 -0.051 0.000 2.531 103 A HA 0.429 4.749 4.320 0.000 0.000 0.236 103 A C 1.116 178.689 177.584 -0.019 0.000 1.062 103 A CA -0.021 51.996 52.037 -0.034 0.000 0.760 103 A CB -0.132 18.850 19.000 -0.029 0.000 0.995 103 A HN 1.093 nan 8.150 nan 0.000 0.501 104 L N 0.231 121.446 121.223 -0.014 0.000 5.060 104 L HA -0.176 4.164 4.340 0.000 0.000 0.408 104 L C 0.189 177.054 176.870 -0.009 0.000 0.917 104 L CA 0.734 55.569 54.840 -0.008 0.000 1.627 104 L CB -1.862 40.195 42.059 -0.003 0.000 1.732 104 L HN 0.700 nan 8.230 nan 0.000 0.611 105 I N 1.256 121.818 120.570 -0.014 0.000 2.322 105 I HA 0.053 4.223 4.170 0.000 0.000 0.292 105 I C 1.541 177.649 176.117 -0.015 0.000 1.060 105 I CA 0.227 61.518 61.300 -0.014 0.000 1.309 105 I CB 1.186 39.176 38.000 -0.017 0.000 1.415 105 I HN 0.054 nan 8.210 nan 0.000 0.492 106 K N 3.143 123.536 120.400 -0.012 0.000 2.459 106 K HA 0.029 4.349 4.320 0.000 0.000 0.193 106 K C 0.611 177.204 176.600 -0.012 0.000 1.030 106 K CA 0.110 56.390 56.287 -0.011 0.000 1.026 106 K CB 0.125 32.620 32.500 -0.009 0.000 0.809 106 K HN 0.711 nan 8.250 nan 0.000 0.504 107 S N -1.509 114.182 115.700 -0.015 0.000 2.689 107 S HA 0.421 4.891 4.470 0.000 0.000 0.306 107 S C -0.076 174.513 174.600 -0.019 0.000 1.104 107 S CA -1.012 57.179 58.200 -0.016 0.000 0.973 107 S CB 1.521 64.712 63.200 -0.017 0.000 1.121 107 S HN -0.061 nan 8.310 nan 0.000 0.523 108 T N 2.838 117.381 114.554 -0.019 0.000 2.901 108 T HA 0.482 4.832 4.350 0.000 0.000 0.301 108 T C 0.107 174.789 174.700 -0.029 0.000 1.012 108 T CA -0.124 61.963 62.100 -0.021 0.000 1.135 108 T CB -0.247 68.610 68.868 -0.018 0.000 0.936 108 T HN 0.699 nan 8.240 nan 0.000 0.539 109 I N -0.188 120.363 120.570 -0.031 0.000 3.181 109 I HA 0.539 4.709 4.170 0.000 0.000 0.311 109 I C -0.326 175.765 176.117 -0.045 0.000 1.287 109 I CA -1.064 60.204 61.300 -0.052 0.000 0.958 109 I CB 1.456 39.418 38.000 -0.062 0.000 1.294 109 I HN 0.337 nan 8.210 nan 0.000 0.467 110 D N 1.030 121.370 120.400 -0.100 0.000 2.107 110 D HA 0.183 4.823 4.640 0.000 0.000 0.204 110 D C -0.484 175.862 176.300 0.076 0.000 0.978 110 D CA 2.931 56.900 54.000 -0.052 0.000 0.852 110 D CB 0.046 40.705 40.800 -0.236 0.000 1.008 110 D HN 0.687 nan 8.370 nan 0.000 0.458 111 Y N -3.144 117.145 120.300 -0.019 0.000 2.810 111 Y HA 0.438 4.988 4.550 0.000 0.000 0.355 111 Y C -2.090 173.804 175.900 -0.010 0.000 1.211 111 Y CA -1.399 56.688 58.100 -0.022 0.000 1.112 111 Y CB 0.618 39.066 38.460 -0.019 0.000 1.383 111 Y HN -0.251 nan 8.280 nan 0.000 0.458 112 L N 1.560 122.922 121.223 0.231 0.000 2.381 112 L HA 0.984 5.324 4.340 0.000 0.000 0.268 112 L C 0.091 177.120 176.870 0.264 0.000 0.997 112 L CA -0.518 54.416 54.840 0.156 0.000 0.818 112 L CB 1.959 44.060 42.059 0.070 0.000 1.310 112 L HN 1.145 nan 8.230 nan 0.000 0.416 113 G N 1.151 110.095 108.800 0.240 0.000 2.570 113 G HA2 0.601 4.561 3.960 0.000 0.000 0.310 113 G HA3 0.601 4.561 3.960 0.000 0.000 0.310 113 G C -1.560 173.426 174.900 0.143 0.000 1.266 113 G CA -0.145 45.071 45.100 0.193 0.000 0.825 113 G HN 0.566 nan 8.290 nan 0.000 0.483 114 V N -2.424 117.558 119.914 0.114 0.000 3.001 114 V HA 0.891 5.011 4.120 0.000 0.000 0.314 114 V C -1.702 174.447 176.094 0.092 0.000 1.099 114 V CA -0.894 61.461 62.300 0.091 0.000 0.989 114 V CB 2.253 34.116 31.823 0.067 0.000 1.040 114 V HN 0.770 nan 8.190 nan 0.000 0.434 115 D N 2.442 122.897 120.400 0.092 0.000 2.479 115 D HA 0.525 5.165 4.640 0.000 0.000 0.246 115 D C -0.772 175.594 176.300 0.109 0.000 1.336 115 D CA -0.237 53.827 54.000 0.105 0.000 0.967 115 D CB 1.408 42.274 40.800 0.110 0.000 1.275 115 D HN 0.971 nan 8.370 nan 0.000 0.577 116 I N -0.223 120.418 120.570 0.118 0.000 2.646 116 I HA 0.714 4.884 4.170 0.000 0.000 0.299 116 I C -1.383 174.846 176.117 0.187 0.000 1.036 116 I CA -1.139 60.234 61.300 0.122 0.000 1.074 116 I CB 2.265 40.305 38.000 0.066 0.000 1.258 116 I HN 0.137 nan 8.210 nan 0.000 0.430 117 F N 5.377 125.333 119.950 0.011 0.000 2.477 117 F HA 0.641 5.168 4.527 0.000 0.000 0.335 117 F C -0.786 174.989 175.800 -0.042 0.000 1.130 117 F CA -0.482 57.505 58.000 -0.022 0.000 0.948 117 F CB 1.137 40.093 39.000 -0.073 0.000 1.154 117 F HN 0.450 nan 8.300 nan 0.000 0.439 118 R N 5.758 125.843 120.500 -0.692 0.000 2.532 118 R HA 0.338 4.678 4.340 0.000 0.000 0.297 118 R C -1.161 174.752 176.300 -0.644 0.000 0.984 118 R CA -0.738 55.061 56.100 -0.502 0.000 0.884 118 R CB 2.213 32.378 30.300 -0.225 0.000 1.182 118 R HN 0.801 nan 8.270 nan 0.000 0.442 119 Q N 2.177 121.688 119.800 -0.482 0.000 2.351 119 Q HA 0.562 4.902 4.340 0.000 0.000 0.273 119 Q C -0.079 175.827 176.000 -0.157 0.000 1.077 119 Q CA -1.122 54.477 55.803 -0.340 0.000 0.843 119 Q CB 1.916 30.477 28.738 -0.294 0.000 1.367 119 Q HN 0.255 nan 8.270 nan 0.000 0.449 120 R N 0.000 120.445 120.500 -0.091 0.000 2.786 120 R HA 0.000 4.340 4.340 0.000 0.000 0.208 120 R CA 0.000 56.076 56.100 -0.040 0.000 0.921 120 R CB 0.000 30.298 30.300 -0.004 0.000 0.687 120 R HN 0.000 nan 8.270 nan 0.000 0.535