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 3c2t_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSSLLVKKLV ESATTPMRGS EGAAGYDISS VEDVVVPAMG RIAVSTGISI DATA SEQUENCE RVPDGTYGRI APRSGLAYKY GIDVLAGVID EDYTGEVKVI LYNTTERDYI DATA SEQUENCE IKKGDRIAQL ILEQIVTPGV AVVLD 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.299 176.300 -0.001 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.600 32.600 0.001 0.000 1.302 2 S N 0.895 116.597 115.700 0.003 0.000 3.315 2 S HA 0.654 5.196 4.470 0.119 0.000 0.195 2 S C -0.763 173.839 174.600 0.004 0.000 1.394 2 S CA -0.468 57.734 58.200 0.004 0.000 0.983 2 S CB -0.161 63.045 63.200 0.010 0.000 1.370 2 S HN 0.539 nan 8.310 nan 0.000 0.491 3 S N 1.293 116.989 115.700 -0.008 0.000 2.894 3 S HA 0.606 5.147 4.470 0.119 0.000 0.298 3 S C -0.819 173.750 174.600 -0.052 0.000 1.054 3 S CA -0.835 57.355 58.200 -0.016 0.000 0.903 3 S CB 0.264 63.455 63.200 -0.015 0.000 1.356 3 S HN 0.535 nan 8.310 nan 0.000 0.626 4 L N 2.454 123.611 121.223 -0.110 0.000 2.282 4 L HA 0.461 4.872 4.340 0.119 0.000 0.287 4 L C -1.625 175.168 176.870 -0.128 0.000 1.075 4 L CA -0.329 54.407 54.840 -0.173 0.000 0.839 4 L CB -0.711 41.107 42.059 -0.401 0.000 1.219 4 L HN 0.359 nan 8.230 nan 0.000 0.434 5 L N 6.391 127.565 121.223 -0.081 0.000 2.315 5 L HA 0.363 4.774 4.340 0.119 0.000 0.283 5 L C -0.090 176.743 176.870 -0.063 0.000 1.089 5 L CA 0.260 55.065 54.840 -0.059 0.000 0.833 5 L CB 0.867 42.903 42.059 -0.038 0.000 1.170 5 L HN 0.259 nan 8.230 nan 0.000 0.442 6 V N 3.496 123.373 119.914 -0.062 0.000 2.513 6 V HA 0.491 4.682 4.120 0.119 0.000 0.299 6 V C 0.006 176.077 176.094 -0.037 0.000 1.035 6 V CA -0.912 61.356 62.300 -0.053 0.000 0.889 6 V CB 1.893 33.679 31.823 -0.063 0.000 0.988 6 V HN 0.673 nan 8.190 nan 0.000 0.440 7 K N 4.026 124.407 120.400 -0.031 0.000 2.572 7 K HA 0.408 4.799 4.320 0.119 0.000 0.244 7 K C -0.410 176.177 176.600 -0.022 0.000 0.965 7 K CA -0.605 55.666 56.287 -0.027 0.000 0.943 7 K CB 0.790 33.270 32.500 -0.033 0.000 1.154 7 K HN 0.625 nan 8.250 nan 0.000 0.447 8 K N 4.041 124.431 120.400 -0.017 0.000 2.448 8 K HA 0.067 4.458 4.320 0.119 0.000 0.278 8 K C 0.437 177.030 176.600 -0.012 0.000 1.009 8 K CA 0.146 56.426 56.287 -0.012 0.000 0.995 8 K CB 0.721 33.216 32.500 -0.009 0.000 0.917 8 K HN 0.572 nan 8.250 nan 0.000 0.481 9 L N 2.052 123.269 121.223 -0.010 0.000 2.959 9 L HA 0.241 4.652 4.340 0.119 0.000 0.259 9 L C -0.461 176.405 176.870 -0.007 0.000 1.185 9 L CA -0.364 54.470 54.840 -0.011 0.000 0.998 9 L CB 0.624 42.676 42.059 -0.012 0.000 1.337 9 L HN 0.267 nan 8.230 nan 0.000 0.555 10 V N -0.441 119.470 119.914 -0.005 0.000 2.950 10 V HA 0.027 4.218 4.120 0.119 0.000 0.295 10 V C 0.751 176.843 176.094 -0.004 0.000 1.297 10 V CA -0.629 61.669 62.300 -0.004 0.000 0.962 10 V CB 2.893 34.715 31.823 -0.002 0.000 1.081 10 V HN 0.116 nan 8.190 nan 0.000 0.432 11 E N 1.795 121.993 120.200 -0.004 0.000 2.153 11 E HA -0.190 4.231 4.350 0.119 0.000 0.194 11 E C 1.995 178.594 176.600 -0.002 0.000 0.988 11 E CA 1.721 58.119 56.400 -0.003 0.000 0.811 11 E CB 0.235 29.933 29.700 -0.003 0.000 0.746 11 E HN 0.741 nan 8.360 nan 0.000 0.466 12 S N 0.257 115.955 115.700 -0.002 0.000 2.402 12 S HA -0.111 4.431 4.470 0.119 0.000 0.233 12 S C 0.907 175.507 174.600 -0.000 0.000 1.030 12 S CA 0.715 58.914 58.200 -0.002 0.000 1.003 12 S CB -0.395 62.803 63.200 -0.003 0.000 0.813 12 S HN 0.422 nan 8.310 nan 0.000 0.477 13 A N 1.273 124.094 122.820 0.001 0.000 2.561 13 A HA 0.406 4.797 4.320 0.119 0.000 0.234 13 A C 0.435 178.022 177.584 0.004 0.000 1.055 13 A CA 0.313 52.352 52.037 0.003 0.000 0.756 13 A CB -0.022 18.979 19.000 0.003 0.000 0.986 13 A HN 0.466 nan 8.150 nan 0.000 0.505 14 T N 2.023 116.582 114.554 0.008 0.000 2.902 14 T HA 0.463 4.884 4.350 0.119 0.000 0.283 14 T C 0.277 174.984 174.700 0.011 0.000 1.009 14 T CA -0.200 61.907 62.100 0.011 0.000 1.051 14 T CB 1.162 70.040 68.868 0.016 0.000 0.999 14 T HN 0.631 nan 8.240 nan 0.000 0.474 15 T N 5.521 120.082 114.554 0.011 0.000 2.814 15 T HA 0.280 4.701 4.350 0.119 0.000 0.297 15 T C -1.981 172.732 174.700 0.021 0.000 0.956 15 T CA -0.931 61.173 62.100 0.006 0.000 1.123 15 T CB 0.275 69.145 68.868 0.003 0.000 0.902 15 T HN 0.421 nan 8.240 nan 0.000 0.528 16 P HA 0.132 nan 4.420 nan 0.000 0.265 16 P C -0.682 176.691 177.300 0.121 0.000 1.187 16 P CA -0.114 63.020 63.100 0.058 0.000 0.766 16 P CB 0.554 32.258 31.700 0.008 0.000 0.820 17 M N 1.804 121.521 119.600 0.195 0.000 2.365 17 M HA 0.270 4.821 4.480 0.119 0.000 0.288 17 M C -0.814 175.577 176.300 0.152 0.000 1.152 17 M CA -0.682 54.746 55.300 0.214 0.000 0.948 17 M CB 2.551 35.215 32.600 0.107 0.000 1.729 17 M HN 0.210 nan 8.290 nan 0.000 0.487 18 R N 1.298 121.844 120.500 0.078 0.000 2.438 18 R HA 0.300 4.711 4.340 0.119 0.000 0.287 18 R C 1.056 177.333 176.300 -0.039 0.000 1.077 18 R CA 0.371 56.410 56.100 -0.101 0.000 1.034 18 R CB 0.764 30.904 30.300 -0.266 0.000 0.993 18 R HN 0.955 nan 8.270 nan 0.000 0.459 19 G N 0.581 109.354 108.800 -0.044 0.000 2.920 19 G HA2 -0.045 3.987 3.960 0.119 0.000 0.208 19 G HA3 -0.045 3.987 3.960 0.119 0.000 0.208 19 G C -0.040 174.844 174.900 -0.027 0.000 1.159 19 G CA 0.311 45.399 45.100 -0.021 0.000 0.784 19 G HN 0.621 nan 8.290 nan 0.000 0.535 20 S N -1.968 113.706 115.700 -0.044 0.000 2.615 20 S HA 0.363 4.905 4.470 0.119 0.000 0.268 20 S C 0.163 174.734 174.600 -0.047 0.000 1.146 20 S CA -0.539 57.638 58.200 -0.037 0.000 0.818 20 S CB 1.638 64.818 63.200 -0.033 0.000 1.111 20 S HN -0.127 nan 8.310 nan 0.000 0.465 21 E N 1.339 121.518 120.200 -0.034 0.000 2.070 21 E HA 0.032 4.453 4.350 0.119 0.000 0.197 21 E C 1.891 178.464 176.600 -0.045 0.000 1.004 21 E CA 2.362 58.742 56.400 -0.033 0.000 0.805 21 E CB -0.853 28.834 29.700 -0.022 0.000 0.744 21 E HN 0.831 nan 8.360 nan 0.000 0.451 22 G N -0.819 107.955 108.800 -0.045 0.000 3.042 22 G HA2 0.258 4.289 3.960 0.119 0.000 0.212 22 G HA3 0.258 4.289 3.960 0.119 0.000 0.212 22 G C 0.389 175.249 174.900 -0.067 0.000 1.166 22 G CA 0.260 45.330 45.100 -0.049 0.000 0.767 22 G HN 0.416 nan 8.290 nan 0.000 0.546 23 A N 0.162 122.934 122.820 -0.081 0.000 2.587 23 A HA 0.459 4.850 4.320 0.119 0.000 0.233 23 A C 1.688 179.189 177.584 -0.139 0.000 1.049 23 A CA 0.773 52.749 52.037 -0.103 0.000 0.754 23 A CB 0.465 19.394 19.000 -0.118 0.000 0.977 23 A HN 0.850 nan 8.150 nan 0.000 0.509 24 A N 2.261 125.007 122.820 -0.123 0.000 2.095 24 A HA 0.504 4.895 4.320 0.119 0.000 0.212 24 A C 1.168 178.642 177.584 -0.182 0.000 1.162 24 A CA 1.138 53.098 52.037 -0.128 0.000 0.753 24 A CB -0.226 18.729 19.000 -0.075 0.000 0.840 24 A HN 1.644 nan 8.150 nan 0.000 0.468 25 G N -1.990 106.694 108.800 -0.193 0.000 2.569 25 G HA2 0.536 4.568 3.960 0.119 0.000 0.300 25 G HA3 0.536 4.568 3.960 0.119 0.000 0.300 25 G C -1.372 173.369 174.900 -0.266 0.000 1.269 25 G CA -0.620 44.366 45.100 -0.189 0.000 0.959 25 G HN 0.098 nan 8.290 nan 0.000 0.478 26 Y N 0.807 121.100 120.300 -0.012 0.000 2.328 26 Y HA 0.253 4.870 4.550 0.112 0.000 0.337 26 Y C 0.468 176.367 175.900 -0.000 0.000 1.008 26 Y CA -0.801 57.296 58.100 -0.005 0.000 1.129 26 Y CB 1.148 39.603 38.460 -0.007 0.000 1.185 26 Y HN 0.309 nan 8.280 nan 0.000 0.476 27 D N 3.674 124.149 120.400 0.124 0.000 2.472 27 D HA 0.083 4.795 4.640 0.119 0.000 0.237 27 D C -0.269 176.083 176.300 0.087 0.000 1.141 27 D CA 0.683 54.733 54.000 0.083 0.000 0.875 27 D CB 1.003 41.838 40.800 0.059 0.000 1.192 27 D HN 0.281 nan 8.370 nan 0.000 0.450 28 I N 1.667 122.277 120.570 0.067 0.000 2.410 28 I HA 0.126 4.367 4.170 0.119 0.000 0.286 28 I C 0.227 176.372 176.117 0.046 0.000 1.009 28 I CA -0.472 60.862 61.300 0.056 0.000 1.111 28 I CB 1.186 39.219 38.000 0.055 0.000 1.262 28 I HN 0.043 nan 8.210 nan 0.000 0.443 29 S N 3.475 119.197 115.700 0.037 0.000 2.651 29 S HA 0.433 4.974 4.470 0.119 0.000 0.291 29 S C 0.214 174.827 174.600 0.021 0.000 1.141 29 S CA -0.487 57.730 58.200 0.029 0.000 1.027 29 S CB 2.005 65.219 63.200 0.023 0.000 1.043 29 S HN 0.664 nan 8.310 nan 0.000 0.530 30 S N 0.084 115.791 115.700 0.012 0.000 2.580 30 S HA 0.301 4.842 4.470 0.119 0.000 0.274 30 S C 0.230 174.830 174.600 -0.001 0.000 1.329 30 S CA -0.513 57.689 58.200 0.003 0.000 1.036 30 S CB 0.853 64.046 63.200 -0.013 0.000 0.919 30 S HN 0.526 nan 8.310 nan 0.000 0.515 31 V N 3.828 123.741 119.914 -0.001 0.000 3.276 31 V HA 0.370 4.562 4.120 0.119 0.000 0.319 31 V C -0.342 175.748 176.094 -0.008 0.000 1.427 31 V CA 0.231 62.529 62.300 -0.002 0.000 1.102 31 V CB -0.640 31.186 31.823 0.004 0.000 1.020 31 V HN 0.920 nan 8.190 nan 0.000 0.456 32 E N -1.230 118.961 120.200 -0.014 0.000 2.392 32 E HA 0.391 4.813 4.350 0.119 0.000 0.279 32 E C -1.879 174.700 176.600 -0.035 0.000 0.964 32 E CA -0.935 55.453 56.400 -0.020 0.000 0.777 32 E CB 1.435 31.127 29.700 -0.014 0.000 1.249 32 E HN -0.028 nan 8.360 nan 0.000 0.449 33 D N 1.634 122.010 120.400 -0.040 0.000 2.339 33 D HA 0.351 5.062 4.640 0.119 0.000 0.241 33 D C -0.869 175.396 176.300 -0.060 0.000 1.183 33 D CA -0.079 53.886 54.000 -0.059 0.000 0.859 33 D CB 1.575 42.342 40.800 -0.055 0.000 1.067 33 D HN 0.278 nan 8.370 nan 0.000 0.484 34 V N 2.519 122.386 119.914 -0.078 0.000 3.141 34 V HA 0.561 4.752 4.120 0.119 0.000 0.312 34 V C -1.209 174.826 176.094 -0.099 0.000 1.157 34 V CA -0.679 61.581 62.300 -0.068 0.000 1.041 34 V CB 2.565 34.363 31.823 -0.043 0.000 1.071 34 V HN 0.218 nan 8.190 nan 0.000 0.441 35 V N 3.982 123.854 119.914 -0.069 0.000 2.444 35 V HA 0.432 4.624 4.120 0.119 0.000 0.294 35 V C -0.199 175.877 176.094 -0.031 0.000 1.022 35 V CA -0.590 61.667 62.300 -0.073 0.000 0.850 35 V CB 1.535 33.326 31.823 -0.052 0.000 0.992 35 V HN 0.795 nan 8.190 nan 0.000 0.426 36 V N 7.037 126.944 119.914 -0.012 0.000 2.353 36 V HA 0.526 4.717 4.120 0.119 0.000 0.264 36 V C -2.288 173.821 176.094 0.025 0.000 1.049 36 V CA -2.108 60.209 62.300 0.030 0.000 0.896 36 V CB 1.170 33.041 31.823 0.079 0.000 1.025 36 V HN 0.751 nan 8.190 nan 0.000 0.475 37 P HA 0.123 nan 4.420 nan 0.000 0.266 37 P C -0.063 177.220 177.300 -0.029 0.000 1.193 37 P CA 0.469 63.568 63.100 -0.001 0.000 0.770 37 P CB 0.398 32.103 31.700 0.009 0.000 0.836 38 A N 4.570 127.377 122.820 -0.023 0.000 2.498 38 A HA 0.174 4.566 4.320 0.119 0.000 0.239 38 A C 1.031 178.575 177.584 -0.066 0.000 1.068 38 A CA 0.091 52.100 52.037 -0.047 0.000 0.766 38 A CB -0.747 18.241 19.000 -0.020 0.000 1.003 38 A HN 0.685 nan 8.150 nan 0.000 0.497 39 M N -0.479 119.039 119.600 -0.136 0.000 2.642 39 M HA -0.204 4.347 4.480 0.119 0.000 0.184 39 M C 0.591 176.890 176.300 -0.002 0.000 0.572 39 M CA 1.437 56.675 55.300 -0.103 0.000 0.537 39 M CB -2.629 29.984 32.600 0.022 0.000 1.960 39 M HN 1.098 nan 8.290 nan 0.000 0.659 40 G N 0.258 109.007 108.800 -0.085 0.000 2.788 40 G HA2 0.853 4.885 3.960 0.119 0.000 0.293 40 G HA3 0.853 4.885 3.960 0.119 0.000 0.293 40 G C -0.301 174.656 174.900 0.096 0.000 1.305 40 G CA -0.788 44.357 45.100 0.075 0.000 1.005 40 G HN 0.477 nan 8.290 nan 0.000 0.496 41 R N -1.609 119.003 120.500 0.187 0.000 2.888 41 R HA 0.859 5.270 4.340 0.119 0.000 0.266 41 R C -1.677 174.685 176.300 0.104 0.000 1.020 41 R CA -0.789 55.427 56.100 0.193 0.000 0.963 41 R CB 2.136 32.588 30.300 0.255 0.000 1.197 41 R HN 0.457 nan 8.270 nan 0.000 0.481 42 I N -0.187 120.435 120.570 0.088 0.000 3.102 42 I HA 0.552 4.793 4.170 0.119 0.000 0.310 42 I C -1.511 174.639 176.117 0.055 0.000 1.246 42 I CA -0.859 60.476 61.300 0.058 0.000 0.979 42 I CB 2.563 40.587 38.000 0.041 0.000 1.267 42 I HN 0.940 nan 8.210 nan 0.000 0.451 43 A N 5.380 128.225 122.820 0.041 0.000 2.394 43 A HA 0.679 5.071 4.320 0.119 0.000 0.333 43 A C -0.975 176.628 177.584 0.032 0.000 1.397 43 A CA -0.504 51.556 52.037 0.038 0.000 0.884 43 A CB 0.007 19.028 19.000 0.034 0.000 1.147 43 A HN 0.442 nan 8.150 nan 0.000 0.505 44 V N 2.016 121.950 119.914 0.033 0.000 2.686 44 V HA 0.269 4.461 4.120 0.119 0.000 0.295 44 V C 0.716 176.827 176.094 0.028 0.000 1.055 44 V CA -0.176 62.139 62.300 0.025 0.000 1.050 44 V CB 1.347 33.185 31.823 0.025 0.000 0.984 44 V HN 0.790 nan 8.190 nan 0.000 0.482 45 S N 2.126 117.840 115.700 0.023 0.000 2.480 45 S HA 0.274 4.815 4.470 0.119 0.000 0.286 45 S C 1.193 175.809 174.600 0.026 0.000 1.180 45 S CA -0.061 58.156 58.200 0.028 0.000 1.075 45 S CB 1.485 64.698 63.200 0.023 0.000 0.996 45 S HN 1.008 nan 8.310 nan 0.000 0.487 46 T N -0.377 114.198 114.554 0.034 0.000 3.035 46 T HA 0.262 4.683 4.350 0.119 0.000 0.259 46 T C 1.567 176.281 174.700 0.023 0.000 1.078 46 T CA 0.667 62.785 62.100 0.031 0.000 1.132 46 T CB -0.401 68.491 68.868 0.039 0.000 0.900 46 T HN 1.199 nan 8.240 nan 0.000 0.480 47 G N 1.968 110.782 108.800 0.024 0.000 2.179 47 G HA2 -0.205 3.826 3.960 0.119 0.000 0.260 47 G HA3 -0.205 3.826 3.960 0.119 0.000 0.260 47 G C 0.087 174.993 174.900 0.011 0.000 0.977 47 G CA 0.326 45.434 45.100 0.015 0.000 0.641 47 G HN 1.108 nan 8.290 nan 0.000 0.533 48 I N -2.574 118.007 120.570 0.018 0.000 3.067 48 I HA 0.926 5.167 4.170 0.119 0.000 0.312 48 I C -0.258 175.868 176.117 0.015 0.000 1.073 48 I CA -0.993 60.312 61.300 0.009 0.000 1.016 48 I CB 2.392 40.396 38.000 0.006 0.000 1.227 48 I HN 0.189 nan 8.210 nan 0.000 0.456 49 S N 4.069 119.766 115.700 -0.005 0.000 2.571 49 S HA 0.753 5.294 4.470 0.119 0.000 0.284 49 S C -0.803 173.788 174.600 -0.015 0.000 1.128 49 S CA -0.662 57.527 58.200 -0.018 0.000 0.970 49 S CB 1.298 64.453 63.200 -0.075 0.000 1.039 49 S HN 0.769 nan 8.310 nan 0.000 0.485 50 I N 1.958 122.536 120.570 0.013 0.000 3.042 50 I HA 0.679 4.921 4.170 0.119 0.000 0.310 50 I C -1.039 175.086 176.117 0.014 0.000 1.117 50 I CA -1.218 60.081 61.300 -0.002 0.000 1.003 50 I CB 1.985 39.977 38.000 -0.014 0.000 1.228 50 I HN 0.875 nan 8.210 nan 0.000 0.443 51 R N 3.957 124.453 120.500 -0.007 0.000 2.352 51 R HA 0.570 4.981 4.340 0.119 0.000 0.304 51 R C -1.348 174.951 176.300 -0.001 0.000 1.104 51 R CA -0.456 55.648 56.100 0.007 0.000 0.991 51 R CB 1.170 31.469 30.300 -0.003 0.000 1.140 51 R HN 0.667 nan 8.270 nan 0.000 0.540 52 V N 5.825 125.749 119.914 0.017 0.000 3.032 52 V HA 0.038 4.229 4.120 0.119 0.000 0.307 52 V C -1.736 174.365 176.094 0.013 0.000 1.097 52 V CA -0.738 61.566 62.300 0.006 0.000 1.191 52 V CB 0.516 32.357 31.823 0.029 0.000 0.964 52 V HN 0.716 nan 8.190 nan 0.000 0.494 53 P HA 0.062 nan 4.420 nan 0.000 0.272 53 P C -0.622 176.696 177.300 0.030 0.000 1.248 53 P CA -0.232 62.878 63.100 0.016 0.000 0.799 53 P CB 0.334 32.046 31.700 0.019 0.000 0.997 54 D N -0.537 119.880 120.400 0.028 0.000 2.362 54 D HA 0.318 5.029 4.640 0.119 0.000 0.242 54 D C 0.802 177.126 176.300 0.041 0.000 1.132 54 D CA 0.934 54.954 54.000 0.034 0.000 0.907 54 D CB -0.229 40.586 40.800 0.025 0.000 1.195 54 D HN 0.603 nan 8.370 nan 0.000 0.429 55 G N 1.551 110.379 108.800 0.047 0.000 2.305 55 G HA2 -0.172 3.859 3.960 0.119 0.000 0.287 55 G HA3 -0.172 3.859 3.960 0.119 0.000 0.287 55 G C 0.216 175.159 174.900 0.071 0.000 1.036 55 G CA 0.652 45.783 45.100 0.052 0.000 0.887 55 G HN 0.771 nan 8.290 nan 0.000 0.505 56 T N -1.025 113.585 114.554 0.094 0.000 3.709 56 T HA 0.473 4.894 4.350 0.119 0.000 0.378 56 T C -0.414 174.381 174.700 0.157 0.000 1.352 56 T CA -0.023 62.149 62.100 0.120 0.000 1.144 56 T CB 0.568 69.475 68.868 0.065 0.000 1.289 56 T HN 1.357 nan 8.240 nan 0.000 0.476 57 Y N 2.621 122.936 120.300 0.025 0.000 2.496 57 Y HA 0.883 5.438 4.550 0.007 0.000 0.325 57 Y C 0.217 176.136 175.900 0.032 0.000 1.271 57 Y CA -1.237 56.878 58.100 0.026 0.000 1.368 57 Y CB 0.611 39.081 38.460 0.017 0.000 1.415 57 Y HN 0.707 nan 8.280 nan 0.000 0.527 58 G N 1.692 110.331 108.800 -0.269 0.000 2.422 58 G HA2 0.472 4.503 3.960 0.119 0.000 0.317 58 G HA3 0.472 4.503 3.960 0.119 0.000 0.317 58 G C -1.486 173.163 174.900 -0.419 0.000 1.210 58 G CA -1.173 43.720 45.100 -0.345 0.000 0.930 58 G HN 0.799 nan 8.290 nan 0.000 0.468 59 R N 3.617 123.828 120.500 -0.482 0.000 2.295 59 R HA 0.298 4.709 4.340 0.119 0.000 0.324 59 R C -0.382 175.878 176.300 -0.066 0.000 0.968 59 R CA -0.853 55.119 56.100 -0.214 0.000 0.837 59 R CB 0.791 30.965 30.300 -0.210 0.000 1.133 59 R HN 0.299 nan 8.270 nan 0.000 0.450 60 I N 4.489 125.059 120.570 -0.000 0.000 2.389 60 I HA 0.135 4.376 4.170 0.119 0.000 0.295 60 I C 0.599 176.732 176.117 0.027 0.000 1.117 60 I CA 0.114 61.425 61.300 0.018 0.000 1.317 60 I CB 0.091 38.109 38.000 0.029 0.000 1.431 60 I HN 0.590 nan 8.210 nan 0.000 0.521 61 A N 10.384 133.216 122.820 0.021 0.000 2.306 61 A HA 0.820 5.211 4.320 0.119 0.000 0.330 61 A C -2.326 175.279 177.584 0.034 0.000 1.146 61 A CA -1.434 50.619 52.037 0.026 0.000 0.827 61 A CB 0.757 19.765 19.000 0.013 0.000 1.178 61 A HN 0.469 nan 8.150 nan 0.000 0.490 62 P HA 0.242 nan 4.420 nan 0.000 0.274 62 P C -0.935 176.390 177.300 0.041 0.000 1.237 62 P CA -0.217 62.910 63.100 0.046 0.000 0.793 62 P CB 0.689 32.419 31.700 0.050 0.000 0.977 63 R N 0.946 121.475 120.500 0.048 0.000 2.297 63 R HA 0.245 4.656 4.340 0.119 0.000 0.308 63 R C 1.607 177.938 176.300 0.051 0.000 1.029 63 R CA -0.412 55.716 56.100 0.047 0.000 0.929 63 R CB 0.412 30.747 30.300 0.058 0.000 1.046 63 R HN 0.454 nan 8.270 nan 0.000 0.461 64 S N 1.952 117.674 115.700 0.038 0.000 2.380 64 S HA -0.229 4.313 4.470 0.119 0.000 0.229 64 S C 1.931 176.575 174.600 0.072 0.000 1.043 64 S CA 1.653 59.874 58.200 0.035 0.000 1.038 64 S CB -0.341 62.862 63.200 0.004 0.000 0.872 64 S HN 0.926 nan 8.310 nan 0.000 0.456 65 G N 2.332 111.179 108.800 0.078 0.000 2.701 65 G HA2 -0.183 3.848 3.960 0.119 0.000 0.215 65 G HA3 -0.183 3.848 3.960 0.119 0.000 0.215 65 G C 1.185 176.166 174.900 0.136 0.000 1.297 65 G CA 1.173 46.342 45.100 0.115 0.000 0.807 65 G HN 0.426 nan 8.290 nan 0.000 0.608 66 L N 1.687 122.989 121.223 0.131 0.000 2.261 66 L HA 0.023 4.434 4.340 0.119 0.000 0.216 66 L C 3.183 180.084 176.870 0.052 0.000 1.114 66 L CA 1.596 56.508 54.840 0.120 0.000 0.777 66 L CB -0.791 41.296 42.059 0.046 0.000 0.910 66 L HN 0.327 nan 8.230 nan 0.000 0.440 67 A N -1.162 121.696 122.820 0.064 0.000 1.841 67 A HA -0.232 4.160 4.320 0.119 0.000 0.214 67 A C 2.278 179.900 177.584 0.063 0.000 1.195 67 A CA 1.421 53.491 52.037 0.056 0.000 0.611 67 A CB -0.981 18.062 19.000 0.071 0.000 0.835 67 A HN 0.381 nan 8.150 nan 0.000 0.443 68 Y N 0.746 121.015 120.300 -0.053 0.000 2.049 68 Y HA -0.227 4.394 4.550 0.117 0.000 0.277 68 Y C 2.438 178.244 175.900 -0.156 0.000 1.143 68 Y CA 2.554 60.605 58.100 -0.081 0.000 1.115 68 Y CB -0.529 37.891 38.460 -0.066 0.000 0.975 68 Y HN 0.274 nan 8.280 nan 0.000 0.487 69 K N -0.876 119.359 120.400 -0.276 0.000 2.057 69 K HA -0.168 4.223 4.320 0.119 0.000 0.207 69 K C 1.052 177.081 176.600 -0.952 0.000 1.049 69 K CA 2.068 57.961 56.287 -0.657 0.000 0.931 69 K CB -0.487 31.654 32.500 -0.598 0.000 0.714 69 K HN 0.507 nan 8.250 nan 0.000 0.440 70 Y N -1.583 118.565 120.300 -0.252 0.000 2.527 70 Y HA 0.313 4.932 4.550 0.116 0.000 0.247 70 Y C 0.872 176.616 175.900 -0.261 0.000 1.138 70 Y CA -0.193 57.717 58.100 -0.316 0.000 1.228 70 Y CB 1.077 39.167 38.460 -0.616 0.000 1.252 70 Y HN 0.146 nan 8.280 nan 0.000 0.531 71 G N 1.478 110.209 108.800 -0.116 0.000 2.249 71 G HA2 -0.265 3.766 3.960 0.119 0.000 0.273 71 G HA3 -0.265 3.766 3.960 0.119 0.000 0.273 71 G C -0.196 174.664 174.900 -0.066 0.000 1.036 71 G CA -0.009 45.045 45.100 -0.077 0.000 0.824 71 G HN 0.180 nan 8.290 nan 0.000 0.504 72 I N 0.628 121.160 120.570 -0.063 0.000 2.371 72 I HA 0.418 4.659 4.170 0.119 0.000 0.290 72 I C 0.240 176.372 176.117 0.024 0.000 1.028 72 I CA -0.657 60.614 61.300 -0.049 0.000 1.345 72 I CB 1.223 39.168 38.000 -0.092 0.000 1.407 72 I HN 0.151 nan 8.210 nan 0.000 0.501 73 D N 5.142 125.586 120.400 0.073 0.000 2.374 73 D HA 0.519 5.230 4.640 0.119 0.000 0.239 73 D C -1.080 175.296 176.300 0.126 0.000 0.991 73 D CA -0.371 53.697 54.000 0.115 0.000 0.960 73 D CB 2.442 43.347 40.800 0.174 0.000 1.284 73 D HN 0.120 nan 8.370 nan 0.000 0.512 74 V N 3.042 123.015 119.914 0.099 0.000 2.334 74 V HA 0.351 4.542 4.120 0.119 0.000 0.281 74 V C 0.163 176.300 176.094 0.072 0.000 1.016 74 V CA -0.647 61.705 62.300 0.086 0.000 0.832 74 V CB 0.870 32.732 31.823 0.065 0.000 0.999 74 V HN 0.439 nan 8.190 nan 0.000 0.439 75 L N 4.199 125.465 121.223 0.071 0.000 2.439 75 L HA 0.690 5.101 4.340 0.119 0.000 0.259 75 L C 1.347 178.232 176.870 0.025 0.000 1.129 75 L CA 0.658 55.518 54.840 0.034 0.000 0.803 75 L CB 0.826 42.898 42.059 0.023 0.000 1.161 75 L HN 0.859 nan 8.230 nan 0.000 0.462 76 A N 1.989 124.814 122.820 0.008 0.000 5.175 76 A HA -0.239 4.153 4.320 0.119 0.000 0.332 76 A C 1.446 179.044 177.584 0.023 0.000 1.800 76 A CA 2.031 54.071 52.037 0.004 0.000 0.707 76 A CB -2.119 16.877 19.000 -0.007 0.000 1.405 76 A HN 1.993 nan 8.150 nan 0.000 0.388 77 G N -3.511 105.300 108.800 0.019 0.000 2.179 77 G HA2 0.063 4.094 3.960 0.119 0.000 0.260 77 G HA3 0.063 4.094 3.960 0.119 0.000 0.260 77 G C 0.441 175.387 174.900 0.078 0.000 0.977 77 G CA 0.903 46.026 45.100 0.039 0.000 0.641 77 G HN 1.996 nan 8.290 nan 0.000 0.533 78 V N 2.317 122.278 119.914 0.078 0.000 2.348 78 V HA 0.497 4.688 4.120 0.119 0.000 0.270 78 V C 0.673 176.817 176.094 0.083 0.000 1.037 78 V CA -0.372 62.030 62.300 0.169 0.000 0.872 78 V CB 1.214 33.070 31.823 0.056 0.000 1.002 78 V HN 0.311 nan 8.190 nan 0.000 0.464 79 I N 4.592 125.256 120.570 0.156 0.000 2.328 79 I HA 0.347 4.588 4.170 0.119 0.000 0.287 79 I C 0.093 176.302 176.117 0.155 0.000 1.012 79 I CA -0.474 60.851 61.300 0.042 0.000 1.195 79 I CB 1.138 39.154 38.000 0.027 0.000 1.350 79 I HN 0.546 nan 8.210 nan 0.000 0.464 80 D N 5.960 126.415 120.400 0.092 0.000 2.362 80 D HA -0.032 4.679 4.640 0.119 0.000 0.242 80 D C 0.963 177.356 176.300 0.155 0.000 1.132 80 D CA -0.158 53.917 54.000 0.124 0.000 0.907 80 D CB 1.729 42.574 40.800 0.074 0.000 1.195 80 D HN 0.578 nan 8.370 nan 0.000 0.429 81 E N 1.126 121.405 120.200 0.132 0.000 2.401 81 E HA -0.173 4.248 4.350 0.119 0.000 0.199 81 E C 0.588 177.245 176.600 0.095 0.000 1.023 81 E CA 0.755 57.220 56.400 0.108 0.000 0.859 81 E CB 0.202 29.954 29.700 0.086 0.000 0.780 81 E HN 0.486 nan 8.360 nan 0.000 0.523 82 D N -1.059 119.405 120.400 0.107 0.000 2.368 82 D HA -0.119 4.592 4.640 0.119 0.000 0.218 82 D C -0.006 176.374 176.300 0.132 0.000 1.112 82 D CA -0.527 53.528 54.000 0.091 0.000 0.834 82 D CB -0.782 40.059 40.800 0.069 0.000 0.953 82 D HN 0.032 nan 8.370 nan 0.000 0.505 83 Y N 1.616 121.929 120.300 0.022 0.000 2.531 83 Y HA 0.240 4.864 4.550 0.124 0.000 0.347 83 Y C 1.342 177.249 175.900 0.012 0.000 1.024 83 Y CA 0.091 58.203 58.100 0.019 0.000 1.306 83 Y CB 1.316 39.792 38.460 0.027 0.000 1.149 83 Y HN -0.179 nan 8.280 nan 0.000 0.527 84 T N 3.355 117.666 114.554 -0.404 0.000 3.044 84 T HA 0.240 4.661 4.350 0.119 0.000 0.250 84 T C 0.959 175.317 174.700 -0.570 0.000 1.081 84 T CA 0.621 62.500 62.100 -0.367 0.000 1.040 84 T CB -0.479 68.276 68.868 -0.188 0.000 0.962 84 T HN 0.851 nan 8.240 nan 0.000 0.506 85 G N 0.499 108.625 108.800 -1.123 0.000 2.525 85 G HA2 0.316 4.348 3.960 0.119 0.000 0.276 85 G HA3 0.316 4.348 3.960 0.119 0.000 0.276 85 G C -0.491 174.101 174.900 -0.513 0.000 1.388 85 G CA -0.537 44.097 45.100 -0.776 0.000 1.050 85 G HN 0.477 nan 8.290 nan 0.000 0.520 86 E N -1.140 119.006 120.200 -0.090 0.000 2.301 86 E HA 0.306 4.727 4.350 0.119 0.000 0.275 86 E C -0.399 176.373 176.600 0.287 0.000 1.030 86 E CA -0.611 55.834 56.400 0.074 0.000 0.852 86 E CB 1.189 30.921 29.700 0.053 0.000 1.060 86 E HN 0.064 nan 8.360 nan 0.000 0.401 87 V N 4.493 124.542 119.914 0.226 0.000 2.479 87 V HA 0.070 4.262 4.120 0.119 0.000 0.281 87 V C 0.152 176.315 176.094 0.115 0.000 1.031 87 V CA 0.187 62.606 62.300 0.199 0.000 1.038 87 V CB 0.706 32.604 31.823 0.126 0.000 0.981 87 V HN 0.571 nan 8.190 nan 0.000 0.478 88 K N 3.766 124.217 120.400 0.085 0.000 2.182 88 K HA 0.603 4.995 4.320 0.119 0.000 0.262 88 K C -1.003 175.619 176.600 0.036 0.000 0.957 88 K CA -0.401 55.919 56.287 0.055 0.000 0.842 88 K CB 1.907 34.436 32.500 0.049 0.000 1.099 88 K HN 0.416 nan 8.250 nan 0.000 0.438 89 V N 5.875 125.813 119.914 0.039 0.000 2.311 89 V HA 0.384 4.576 4.120 0.119 0.000 0.275 89 V C -0.198 175.924 176.094 0.046 0.000 1.022 89 V CA -0.686 61.639 62.300 0.041 0.000 0.830 89 V CB 0.845 32.696 31.823 0.046 0.000 1.012 89 V HN 0.645 nan 8.190 nan 0.000 0.452 90 I N 6.765 127.362 120.570 0.045 0.000 2.291 90 I HA 0.319 4.560 4.170 0.119 0.000 0.292 90 I C -0.202 175.964 176.117 0.082 0.000 1.064 90 I CA 0.013 61.347 61.300 0.057 0.000 1.269 90 I CB 0.546 38.573 38.000 0.046 0.000 1.418 90 I HN 0.356 nan 8.210 nan 0.000 0.485 91 L N 6.681 127.962 121.223 0.097 0.000 2.334 91 L HA 0.450 4.861 4.340 0.119 0.000 0.275 91 L C -0.798 176.177 176.870 0.174 0.000 1.036 91 L CA -0.872 54.041 54.840 0.121 0.000 0.807 91 L CB 1.483 43.606 42.059 0.107 0.000 1.231 91 L HN 0.464 nan 8.230 nan 0.000 0.438 92 Y N 2.305 122.630 120.300 0.041 0.000 2.338 92 Y HA 0.316 4.936 4.550 0.117 0.000 0.333 92 Y C -0.247 175.674 175.900 0.036 0.000 0.968 92 Y CA -0.807 57.314 58.100 0.035 0.000 1.123 92 Y CB 1.320 39.795 38.460 0.025 0.000 1.165 92 Y HN 0.528 nan 8.280 nan 0.000 0.452 93 N N 4.201 122.532 118.700 -0.616 0.000 2.402 93 N HA 0.047 4.858 4.740 0.119 0.000 0.252 93 N C 0.447 175.523 175.510 -0.723 0.000 1.118 93 N CA 0.477 53.237 53.050 -0.483 0.000 0.945 93 N CB 1.571 39.917 38.487 -0.235 0.000 1.147 93 N HN 0.897 nan 8.380 nan 0.000 0.495 94 T N 1.702 116.002 114.554 -0.424 0.000 3.035 94 T HA 0.005 4.427 4.350 0.119 0.000 0.268 94 T C 0.377 174.997 174.700 -0.134 0.000 1.109 94 T CA 0.907 62.873 62.100 -0.224 0.000 1.119 94 T CB 0.119 68.959 68.868 -0.046 0.000 0.900 94 T HN 0.487 nan 8.240 nan 0.000 0.503 95 T N 1.507 115.979 114.554 -0.136 0.000 2.816 95 T HA 0.196 4.617 4.350 0.119 0.000 0.282 95 T C 0.985 175.650 174.700 -0.059 0.000 0.993 95 T CA -0.495 61.559 62.100 -0.077 0.000 0.994 95 T CB 1.120 69.957 68.868 -0.051 0.000 1.025 95 T HN 0.203 nan 8.240 nan 0.000 0.529 96 E N 0.121 120.301 120.200 -0.032 0.000 2.479 96 E HA 0.042 4.463 4.350 0.119 0.000 0.193 96 E C 0.626 177.221 176.600 -0.008 0.000 1.049 96 E CA 0.019 56.408 56.400 -0.018 0.000 0.870 96 E CB 0.354 30.047 29.700 -0.012 0.000 0.944 96 E HN 0.416 nan 8.360 nan 0.000 0.492 97 R N 0.951 121.450 120.500 -0.001 0.000 2.599 97 R HA 0.308 4.720 4.340 0.119 0.000 0.295 97 R C -0.851 175.474 176.300 0.041 0.000 0.963 97 R CA -0.860 55.253 56.100 0.022 0.000 0.883 97 R CB 1.256 31.578 30.300 0.036 0.000 1.171 97 R HN -0.307 nan 8.270 nan 0.000 0.450 98 D N 1.591 122.016 120.400 0.043 0.000 2.364 98 D HA -0.031 4.681 4.640 0.119 0.000 0.236 98 D C -0.942 175.435 176.300 0.128 0.000 1.221 98 D CA 0.581 54.614 54.000 0.056 0.000 0.891 98 D CB 0.444 41.259 40.800 0.025 0.000 1.190 98 D HN 0.506 nan 8.370 nan 0.000 0.449 99 Y N 0.151 120.415 120.300 -0.060 0.000 2.446 99 Y HA 0.445 5.066 4.550 0.119 0.000 0.345 99 Y C -0.959 174.873 175.900 -0.113 0.000 0.984 99 Y CA -1.237 56.797 58.100 -0.110 0.000 1.058 99 Y CB 0.959 39.344 38.460 -0.124 0.000 1.220 99 Y HN 0.127 nan 8.280 nan 0.000 0.455 100 I N 6.427 126.584 120.570 -0.688 0.000 2.377 100 I HA 0.376 4.618 4.170 0.119 0.000 0.293 100 I C -0.648 174.968 176.117 -0.835 0.000 0.987 100 I CA -0.263 60.691 61.300 -0.577 0.000 1.185 100 I CB 1.454 39.264 38.000 -0.317 0.000 1.341 100 I HN 0.445 nan 8.210 nan 0.000 0.455 101 I N 6.183 126.456 120.570 -0.496 0.000 2.509 101 I HA 0.431 4.672 4.170 0.119 0.000 0.293 101 I C -0.383 175.612 176.117 -0.203 0.000 1.020 101 I CA -0.849 60.230 61.300 -0.367 0.000 1.088 101 I CB 1.572 39.423 38.000 -0.249 0.000 1.267 101 I HN 0.379 nan 8.210 nan 0.000 0.430 102 K N 5.361 125.670 120.400 -0.153 0.000 2.316 102 K HA 0.445 4.836 4.320 0.119 0.000 0.251 102 K C -0.894 175.669 176.600 -0.061 0.000 0.934 102 K CA -1.085 55.145 56.287 -0.096 0.000 0.802 102 K CB 2.424 34.873 32.500 -0.086 0.000 1.171 102 K HN 0.452 nan 8.250 nan 0.000 0.426 103 K N 0.443 120.817 120.400 -0.044 0.000 2.513 103 K HA -0.162 4.229 4.320 0.119 0.000 0.275 103 K C 0.994 177.582 176.600 -0.021 0.000 1.025 103 K CA 1.374 57.645 56.287 -0.027 0.000 1.125 103 K CB -0.113 32.374 32.500 -0.021 0.000 0.843 103 K HN 0.997 nan 8.250 nan 0.000 0.486 104 G N 2.531 111.323 108.800 -0.012 0.000 2.345 104 G HA2 -0.224 3.807 3.960 0.119 0.000 0.218 104 G HA3 -0.224 3.807 3.960 0.119 0.000 0.218 104 G C -0.396 174.504 174.900 -0.001 0.000 1.058 104 G CA -0.140 44.958 45.100 -0.005 0.000 0.632 104 G HN 0.680 nan 8.290 nan 0.000 0.508 105 D N 1.946 122.340 120.400 -0.011 0.000 2.533 105 D HA 0.287 4.999 4.640 0.119 0.000 0.236 105 D C 1.016 177.328 176.300 0.019 0.000 1.137 105 D CA 0.302 54.301 54.000 -0.002 0.000 0.867 105 D CB 0.340 41.124 40.800 -0.027 0.000 1.170 105 D HN 0.437 nan 8.370 nan 0.000 0.474 106 R N 2.625 123.145 120.500 0.034 0.000 2.288 106 R HA 0.154 4.565 4.340 0.119 0.000 0.330 106 R C 1.225 177.560 176.300 0.059 0.000 1.069 106 R CA -0.079 56.047 56.100 0.044 0.000 0.941 106 R CB 0.275 30.603 30.300 0.046 0.000 0.998 106 R HN 0.562 nan 8.270 nan 0.000 0.452 107 I N -1.326 119.279 120.570 0.058 0.000 3.968 107 I HA 0.382 4.623 4.170 0.119 0.000 0.328 107 I C 0.523 176.685 176.117 0.075 0.000 1.290 107 I CA -0.022 61.324 61.300 0.077 0.000 1.163 107 I CB 0.444 38.484 38.000 0.066 0.000 1.024 107 I HN 0.478 nan 8.210 nan 0.000 0.413 108 A N 1.536 124.394 122.820 0.063 0.000 2.809 108 A HA 0.697 5.088 4.320 0.119 0.000 0.310 108 A C -1.694 175.921 177.584 0.052 0.000 1.138 108 A CA -0.496 51.575 52.037 0.057 0.000 0.610 108 A CB 0.774 19.807 19.000 0.054 0.000 1.432 108 A HN 0.398 nan 8.150 nan 0.000 0.597 109 Q N -0.297 119.532 119.800 0.048 0.000 2.352 109 Q HA 0.666 5.077 4.340 0.119 0.000 0.270 109 Q C -1.983 174.049 176.000 0.052 0.000 1.006 109 Q CA -0.745 55.089 55.803 0.051 0.000 0.880 109 Q CB 1.577 30.334 28.738 0.031 0.000 1.392 109 Q HN 0.857 nan 8.270 nan 0.000 0.401 110 L N 3.182 124.460 121.223 0.091 0.000 2.334 110 L HA 0.603 5.014 4.340 0.119 0.000 0.277 110 L C -1.200 175.734 176.870 0.106 0.000 1.075 110 L CA -0.428 54.466 54.840 0.089 0.000 0.804 110 L CB 1.250 43.375 42.059 0.110 0.000 1.174 110 L HN 0.771 nan 8.230 nan 0.000 0.438 111 I N 6.043 126.622 120.570 0.015 0.000 2.497 111 I HA 0.219 4.461 4.170 0.119 0.000 0.284 111 I C -0.796 175.270 176.117 -0.085 0.000 1.060 111 I CA -0.562 60.729 61.300 -0.015 0.000 1.071 111 I CB 1.555 39.519 38.000 -0.060 0.000 1.216 111 I HN 0.410 nan 8.210 nan 0.000 0.442 112 L N 6.608 127.836 121.223 0.009 0.000 2.536 112 L HA 0.222 4.633 4.340 0.119 0.000 0.282 112 L C 0.302 177.132 176.870 -0.068 0.000 1.174 112 L CA 0.061 54.879 54.840 -0.038 0.000 0.989 112 L CB -0.706 41.392 42.059 0.066 0.000 1.311 112 L HN 0.547 nan 8.230 nan 0.000 0.455 113 E N 3.467 123.559 120.200 -0.179 0.000 2.227 113 E HA 0.216 4.638 4.350 0.119 0.000 0.282 113 E C -0.613 176.019 176.600 0.053 0.000 1.015 113 E CA -0.605 55.755 56.400 -0.067 0.000 0.823 113 E CB 1.213 30.867 29.700 -0.076 0.000 1.081 113 E HN 0.502 nan 8.360 nan 0.000 0.396 114 Q N 2.985 122.825 119.800 0.067 0.000 2.297 114 Q HA 0.300 4.711 4.340 0.119 0.000 0.267 114 Q C 0.189 176.257 176.000 0.114 0.000 1.006 114 Q CA 0.251 56.105 55.803 0.084 0.000 0.896 114 Q CB 0.411 29.182 28.738 0.054 0.000 1.186 114 Q HN 0.499 nan 8.270 nan 0.000 0.392 115 I N -1.973 118.671 120.570 0.122 0.000 3.042 115 I HA 0.702 4.943 4.170 0.119 0.000 0.310 115 I C -0.837 175.313 176.117 0.056 0.000 1.117 115 I CA -1.489 59.868 61.300 0.096 0.000 1.003 115 I CB 1.852 39.916 38.000 0.106 0.000 1.228 115 I HN 0.193 nan 8.210 nan 0.000 0.443 116 V N 1.901 121.834 119.914 0.032 0.000 2.417 116 V HA 0.358 4.549 4.120 0.119 0.000 0.291 116 V C 0.161 176.260 176.094 0.009 0.000 1.024 116 V CA -0.232 62.081 62.300 0.020 0.000 0.861 116 V CB 1.570 33.402 31.823 0.015 0.000 0.985 116 V HN 0.866 nan 8.190 nan 0.000 0.436 117 T N 6.682 121.242 114.554 0.009 0.000 3.378 117 T HA 0.417 4.838 4.350 0.119 0.000 0.359 117 T C -1.295 173.406 174.700 0.001 0.000 1.815 117 T CA -0.903 61.198 62.100 0.001 0.000 1.509 117 T CB -0.047 68.824 68.868 0.004 0.000 1.049 117 T HN 0.708 nan 8.240 nan 0.000 0.705 118 P HA 0.620 nan 4.420 nan 0.000 0.297 118 P C 0.443 177.742 177.300 -0.003 0.000 1.307 118 P CA -0.384 62.716 63.100 -0.000 0.000 0.773 118 P CB 0.615 32.315 31.700 0.000 0.000 1.265 119 G N -1.015 107.783 108.800 -0.002 0.000 2.522 119 G HA2 0.483 4.514 3.960 0.119 0.000 0.304 119 G HA3 0.483 4.514 3.960 0.119 0.000 0.304 119 G C -0.730 174.167 174.900 -0.004 0.000 1.210 119 G CA -0.658 44.441 45.100 -0.003 0.000 0.960 119 G HN 0.354 nan 8.290 nan 0.000 0.497 120 V N 0.222 120.133 119.914 -0.005 0.000 2.481 120 V HA 0.602 4.793 4.120 0.119 0.000 0.286 120 V C 0.529 176.620 176.094 -0.004 0.000 1.042 120 V CA -0.594 61.703 62.300 -0.006 0.000 0.928 120 V CB 1.151 32.970 31.823 -0.007 0.000 0.986 120 V HN 0.982 nan 8.190 nan 0.000 0.462 121 A N 4.803 127.621 122.820 -0.004 0.000 2.267 121 A HA 0.732 5.123 4.320 0.119 0.000 0.315 121 A C -0.625 176.957 177.584 -0.004 0.000 1.297 121 A CA -0.473 51.562 52.037 -0.003 0.000 0.865 121 A CB 0.939 19.938 19.000 -0.003 0.000 1.165 121 A HN 0.646 nan 8.150 nan 0.000 0.513 122 V N 3.699 123.611 119.914 -0.003 0.000 2.406 122 V HA 0.345 4.536 4.120 0.119 0.000 0.272 122 V C 0.538 176.630 176.094 -0.003 0.000 1.043 122 V CA -0.317 61.981 62.300 -0.004 0.000 0.915 122 V CB 1.087 32.908 31.823 -0.004 0.000 0.988 122 V HN 0.710 nan 8.190 nan 0.000 0.466 123 V N 6.319 126.231 119.914 -0.003 0.000 3.211 123 V HA 0.621 4.812 4.120 0.119 0.000 0.319 123 V C 0.551 176.644 176.094 -0.003 0.000 1.096 123 V CA -0.293 62.006 62.300 -0.003 0.000 1.029 123 V CB 1.589 33.410 31.823 -0.002 0.000 1.137 123 V HN 0.929 nan 8.190 nan 0.000 0.453 124 L N 2.769 123.990 121.223 -0.002 0.000 4.236 124 L HA -0.083 4.328 4.340 0.119 0.000 0.399 124 L C -0.261 176.607 176.870 -0.002 0.000 1.146 124 L CA 1.696 56.535 54.840 -0.002 0.000 0.947 124 L CB -1.932 40.126 42.059 -0.002 0.000 2.149 124 L HN 1.261 nan 8.230 nan 0.000 0.705 125 D N 0.000 120.399 120.400 -0.002 0.000 6.856 125 D HA 0.000 4.711 4.640 0.119 0.000 0.175 125 D CA 0.000 53.999 54.000 -0.002 0.000 0.868 125 D CB 0.000 40.799 40.800 -0.001 0.000 0.688 125 D HN 0.000 nan 8.370 nan 0.000 0.683