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 2j9d_1_G DATA FIRST_RESID -1 DATA SEQUENCE GSMKKVEAII RPEKLEIVKK ALSDAGYVGM TVSEVKGRGV QXXXXXXXXX DATA SEQUENCE XXXXVDLIPK VKIELVVKEE DVDNVIDIIC ENARTGNPGD GKIFVIPVER DATA SEQUENCE VVRVRTKEEG KEALLE 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 0.000 174.907 174.900 0.011 0.000 0.946 -1 G CA 0.000 45.106 45.100 0.011 0.000 0.502 0 S N 1.112 116.818 115.700 0.011 0.000 2.525 0 S HA 0.773 5.243 4.470 -0.000 0.000 0.278 0 S C 0.236 174.844 174.600 0.012 0.000 1.234 0 S CA -0.784 57.422 58.200 0.010 0.000 1.058 0 S CB 1.446 64.651 63.200 0.009 0.000 0.983 0 S HN 0.538 nan 8.310 nan 0.000 0.495 1 M N 2.850 122.457 119.600 0.011 0.000 2.472 1 M HA 0.582 5.062 4.480 -0.000 0.000 0.331 1 M C -0.353 175.952 176.300 0.009 0.000 1.170 1 M CA -0.494 54.813 55.300 0.012 0.000 1.009 1 M CB 1.623 34.231 32.600 0.013 0.000 1.672 1 M HN 0.656 nan 8.290 nan 0.000 0.453 2 K N 1.509 121.912 120.400 0.006 0.000 2.469 2 K HA 0.460 4.780 4.320 -0.000 0.000 0.254 2 K C -1.052 175.549 176.600 0.001 0.000 0.939 2 K CA -0.773 55.516 56.287 0.004 0.000 0.812 2 K CB 2.851 35.352 32.500 0.000 0.000 1.301 2 K HN 0.540 nan 8.250 nan 0.000 0.433 3 K N 1.491 121.896 120.400 0.007 0.000 2.234 3 K HA 0.301 4.621 4.320 -0.000 0.000 0.277 3 K C -0.836 175.770 176.600 0.009 0.000 1.038 3 K CA -0.501 55.790 56.287 0.008 0.000 0.888 3 K CB 0.889 33.399 32.500 0.018 0.000 1.091 3 K HN 0.274 nan 8.250 nan 0.000 0.467 4 V N 5.057 124.963 119.914 -0.013 0.000 2.350 4 V HA 0.226 4.346 4.120 -0.000 0.000 0.276 4 V C -0.453 175.631 176.094 -0.018 0.000 1.028 4 V CA -0.616 61.669 62.300 -0.025 0.000 0.860 4 V CB 0.995 32.773 31.823 -0.075 0.000 0.990 4 V HN 0.818 nan 8.190 nan 0.000 0.453 5 E N 3.626 123.831 120.200 0.008 0.000 2.158 5 E HA 0.739 5.089 4.350 -0.000 0.000 0.271 5 E C -0.449 176.088 176.600 -0.106 0.000 0.911 5 E CA -0.590 55.811 56.400 0.002 0.000 0.767 5 E CB 2.299 32.065 29.700 0.110 0.000 1.120 5 E HN 0.752 nan 8.360 nan 0.000 0.405 6 A N 4.298 127.052 122.820 -0.111 0.000 2.343 6 A HA 0.522 4.842 4.320 -0.000 0.000 0.316 6 A C -0.621 176.884 177.584 -0.131 0.000 1.104 6 A CA -0.729 51.207 52.037 -0.168 0.000 0.768 6 A CB 0.736 19.661 19.000 -0.125 0.000 1.213 6 A HN 0.522 nan 8.150 nan 0.000 0.456 7 I N 4.744 125.210 120.570 -0.173 0.000 2.328 7 I HA 0.384 4.554 4.170 -0.000 0.000 0.287 7 I C 0.000 176.066 176.117 -0.086 0.000 1.012 7 I CA 0.061 61.303 61.300 -0.096 0.000 1.195 7 I CB 0.236 38.196 38.000 -0.068 0.000 1.350 7 I HN 0.725 nan 8.210 nan 0.000 0.464 8 I N 3.402 123.938 120.570 -0.056 0.000 3.206 8 I HA 0.613 4.783 4.170 -0.000 0.000 0.313 8 I C -0.094 176.006 176.117 -0.029 0.000 1.103 8 I CA -1.397 59.874 61.300 -0.047 0.000 0.985 8 I CB 1.803 39.775 38.000 -0.046 0.000 1.240 8 I HN 0.330 nan 8.210 nan 0.000 0.464 9 R N 1.945 122.431 120.500 -0.024 0.000 2.489 9 R HA 0.206 4.546 4.340 -0.000 0.000 0.287 9 R C -1.849 174.443 176.300 -0.013 0.000 1.053 9 R CA -1.050 55.040 56.100 -0.016 0.000 1.036 9 R CB 0.285 30.577 30.300 -0.014 0.000 0.966 9 R HN 0.463 nan 8.270 nan 0.000 0.432 10 P HA -0.234 nan 4.420 nan 0.000 0.216 10 P C 0.730 178.026 177.300 -0.006 0.000 1.150 10 P CA 1.201 64.297 63.100 -0.007 0.000 0.837 10 P CB 0.169 31.867 31.700 -0.004 0.000 0.786 11 E N -0.422 119.775 120.200 -0.006 0.000 2.478 11 E HA -0.134 4.216 4.350 -0.000 0.000 0.198 11 E C 1.065 177.662 176.600 -0.006 0.000 1.046 11 E CA 0.974 57.371 56.400 -0.005 0.000 0.870 11 E CB -0.495 29.202 29.700 -0.005 0.000 0.818 11 E HN 0.208 nan 8.360 nan 0.000 0.527 12 K N 0.481 120.876 120.400 -0.009 0.000 2.374 12 K HA 0.118 4.438 4.320 -0.000 0.000 0.196 12 K C 1.792 178.387 176.600 -0.009 0.000 1.023 12 K CA -0.150 56.131 56.287 -0.010 0.000 1.103 12 K CB 0.018 32.510 32.500 -0.014 0.000 0.848 12 K HN 0.124 nan 8.250 nan 0.000 0.528 13 L N 2.106 123.325 121.223 -0.008 0.000 2.012 13 L HA -0.176 4.164 4.340 -0.000 0.000 0.210 13 L C 2.216 179.085 176.870 -0.002 0.000 1.073 13 L CA 2.039 56.875 54.840 -0.006 0.000 0.748 13 L CB -0.408 41.648 42.059 -0.004 0.000 0.891 13 L HN 0.229 nan 8.230 nan 0.000 0.431 14 E N -0.818 119.382 120.200 -0.001 0.000 2.051 14 E HA -0.268 4.082 4.350 -0.000 0.000 0.192 14 E C 2.233 178.835 176.600 0.003 0.000 0.991 14 E CA 1.631 58.032 56.400 0.002 0.000 0.799 14 E CB -0.262 29.438 29.700 0.001 0.000 0.748 14 E HN 0.535 nan 8.360 nan 0.000 0.449 15 I N -0.072 120.498 120.570 0.001 0.000 2.202 15 I HA -0.225 3.945 4.170 -0.000 0.000 0.242 15 I C 2.093 178.212 176.117 0.004 0.000 1.091 15 I CA 0.854 62.156 61.300 0.002 0.000 1.368 15 I CB -0.029 37.971 38.000 -0.000 0.000 1.058 15 I HN 0.032 nan 8.210 nan 0.000 0.410 16 V N 1.796 121.711 119.914 0.001 0.000 2.295 16 V HA -0.326 3.794 4.120 -0.000 0.000 0.246 16 V C 2.491 178.592 176.094 0.011 0.000 1.049 16 V CA 2.334 64.635 62.300 0.001 0.000 1.024 16 V CB -1.143 30.675 31.823 -0.010 0.000 0.648 16 V HN 0.574 nan 8.190 nan 0.000 0.447 17 K N 0.014 120.420 120.400 0.010 0.000 2.097 17 K HA -0.206 4.114 4.320 -0.000 0.000 0.206 17 K C 2.252 178.867 176.600 0.025 0.000 1.049 17 K CA 1.480 57.778 56.287 0.019 0.000 0.933 17 K CB -0.258 32.250 32.500 0.013 0.000 0.717 17 K HN 0.172 nan 8.250 nan 0.000 0.442 18 K N 1.035 121.446 120.400 0.018 0.000 2.025 18 K HA -0.000 4.320 4.320 -0.000 0.000 0.207 18 K C 2.244 178.859 176.600 0.025 0.000 1.049 18 K CA 1.473 57.771 56.287 0.018 0.000 0.933 18 K CB -0.474 32.033 32.500 0.011 0.000 0.714 18 K HN 0.301 nan 8.250 nan 0.000 0.438 19 A N 1.434 124.270 122.820 0.026 0.000 1.908 19 A HA -0.156 4.164 4.320 -0.000 0.000 0.218 19 A C 2.400 180.024 177.584 0.066 0.000 1.181 19 A CA 1.439 53.497 52.037 0.036 0.000 0.627 19 A CB -0.669 18.348 19.000 0.028 0.000 0.818 19 A HN 0.285 nan 8.150 nan 0.000 0.445 20 L N -0.950 120.322 121.223 0.081 0.000 2.046 20 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 20 L C 2.937 179.897 176.870 0.150 0.000 1.077 20 L CA 1.519 56.453 54.840 0.158 0.000 0.747 20 L CB -0.426 41.706 42.059 0.121 0.000 0.896 20 L HN 0.490 nan 8.230 nan 0.000 0.432 21 S N -0.357 115.389 115.700 0.077 0.000 2.368 21 S HA -0.209 4.261 4.470 -0.000 0.000 0.225 21 S C 1.621 176.222 174.600 0.003 0.000 1.030 21 S CA 1.583 59.805 58.200 0.037 0.000 0.999 21 S CB -0.209 63.005 63.200 0.024 0.000 0.844 21 S HN 0.395 nan 8.310 nan 0.000 0.459 22 D N 1.162 121.568 120.400 0.009 0.000 2.218 22 D HA 0.021 4.661 4.640 -0.000 0.000 0.204 22 D C 1.716 177.997 176.300 -0.031 0.000 0.976 22 D CA 1.153 55.148 54.000 -0.008 0.000 0.853 22 D CB -0.333 40.469 40.800 0.004 0.000 0.939 22 D HN 0.481 nan 8.370 nan 0.000 0.481 23 A N -0.761 122.045 122.820 -0.024 0.000 2.251 23 A HA 0.456 4.776 4.320 -0.000 0.000 0.209 23 A C 1.711 179.095 177.584 -0.334 0.000 1.187 23 A CA 0.961 52.946 52.037 -0.087 0.000 0.823 23 A CB -0.036 19.006 19.000 0.069 0.000 0.846 23 A HN 0.233 nan 8.150 nan 0.000 0.486 24 G N -2.086 106.551 108.800 -0.273 0.000 2.176 24 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.232 24 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.232 24 G C -0.093 174.575 174.900 -0.387 0.000 0.986 24 G CA 0.157 45.051 45.100 -0.344 0.000 0.643 24 G HN 0.505 nan 8.290 nan 0.000 0.522 25 Y N 0.100 120.399 120.300 -0.002 0.000 2.676 25 Y HA 0.534 5.084 4.550 -0.000 0.000 0.338 25 Y C 1.233 177.132 175.900 -0.002 0.000 1.057 25 Y CA -0.083 58.017 58.100 -0.001 0.000 1.314 25 Y CB 1.495 39.953 38.460 -0.002 0.000 1.164 25 Y HN 0.072 nan 8.280 nan 0.000 0.509 26 V N 2.108 122.081 119.914 0.097 0.000 3.263 26 V HA 0.314 4.434 4.120 -0.000 0.000 0.248 26 V C 1.172 177.300 176.094 0.057 0.000 1.145 26 V CA 0.625 62.960 62.300 0.058 0.000 1.107 26 V CB -0.102 31.735 31.823 0.022 0.000 0.797 26 V HN 0.775 nan 8.190 nan 0.000 0.467 27 G N 3.028 111.868 108.800 0.067 0.000 2.394 27 G HA2 0.545 4.505 3.960 -0.000 0.000 0.298 27 G HA3 0.545 4.505 3.960 -0.000 0.000 0.298 27 G C -0.353 174.576 174.900 0.049 0.000 1.087 27 G CA -0.188 44.942 45.100 0.051 0.000 1.035 27 G HN 0.579 nan 8.290 nan 0.000 0.420 28 M N 0.682 120.302 119.600 0.034 0.000 2.520 28 M HA 0.659 5.139 4.480 -0.000 0.000 0.283 28 M C -1.131 175.179 176.300 0.016 0.000 1.237 28 M CA -0.792 54.522 55.300 0.023 0.000 0.885 28 M CB 2.254 34.867 32.600 0.022 0.000 1.727 28 M HN 0.094 nan 8.290 nan 0.000 0.468 29 T N 1.786 116.347 114.554 0.012 0.000 2.829 29 T HA 0.707 5.057 4.350 -0.000 0.000 0.280 29 T C -0.817 173.887 174.700 0.007 0.000 0.999 29 T CA -0.569 61.537 62.100 0.010 0.000 0.983 29 T CB 1.914 70.789 68.868 0.011 0.000 0.968 29 T HN 0.530 nan 8.240 nan 0.000 0.446 30 V N 3.107 123.025 119.914 0.007 0.000 2.588 30 V HA 0.732 4.852 4.120 -0.000 0.000 0.304 30 V C -0.302 175.795 176.094 0.006 0.000 1.042 30 V CA -0.853 61.450 62.300 0.005 0.000 0.877 30 V CB 1.885 33.711 31.823 0.004 0.000 0.996 30 V HN 1.072 nan 8.190 nan 0.000 0.425 31 S N 2.530 118.234 115.700 0.006 0.000 2.570 31 S HA 0.651 5.121 4.470 -0.000 0.000 0.286 31 S C -0.940 173.664 174.600 0.007 0.000 1.099 31 S CA -1.107 57.097 58.200 0.008 0.000 0.913 31 S CB 2.122 65.328 63.200 0.011 0.000 1.085 31 S HN 0.689 nan 8.310 nan 0.000 0.480 32 E N 1.073 121.277 120.200 0.007 0.000 2.200 32 E HA 0.524 4.874 4.350 -0.000 0.000 0.283 32 E C -0.149 176.456 176.600 0.009 0.000 1.015 32 E CA -0.663 55.741 56.400 0.006 0.000 0.819 32 E CB 1.319 31.022 29.700 0.005 0.000 1.081 32 E HN 0.554 nan 8.360 nan 0.000 0.397 33 V N -0.033 119.887 119.914 0.009 0.000 3.119 33 V HA 0.608 4.728 4.120 -0.000 0.000 0.311 33 V C -0.854 175.247 176.094 0.011 0.000 1.259 33 V CA -1.135 61.173 62.300 0.013 0.000 1.067 33 V CB 2.029 33.864 31.823 0.020 0.000 1.123 33 V HN 0.466 nan 8.190 nan 0.000 0.463 34 K N 0.035 120.444 120.400 0.014 0.000 2.324 34 K HA 0.794 5.114 4.320 -0.000 0.000 0.253 34 K C -0.376 176.234 176.600 0.017 0.000 0.932 34 K CA -0.175 56.120 56.287 0.013 0.000 0.799 34 K CB 2.215 34.722 32.500 0.011 0.000 1.154 34 K HN 1.229 nan 8.250 nan 0.000 0.425 35 G N 1.170 109.979 108.800 0.015 0.000 2.605 35 G HA2 0.339 4.299 3.960 -0.000 0.000 0.296 35 G HA3 0.339 4.299 3.960 -0.000 0.000 0.296 35 G C -0.983 173.926 174.900 0.015 0.000 1.304 35 G CA -1.001 44.111 45.100 0.020 0.000 0.941 35 G HN 0.552 nan 8.290 nan 0.000 0.475 36 R N 0.638 121.149 120.500 0.018 0.000 2.494 36 R HA 0.101 4.441 4.340 -0.000 0.000 0.291 36 R C 0.630 176.936 176.300 0.010 0.000 0.953 36 R CA 0.200 56.308 56.100 0.014 0.000 1.098 36 R CB -0.770 29.540 30.300 0.017 0.000 0.911 36 R HN 0.583 nan 8.270 nan 0.000 0.407 37 G N 1.269 110.073 108.800 0.007 0.000 2.516 37 G HA2 0.351 4.311 3.960 -0.000 0.000 0.276 37 G HA3 0.351 4.311 3.960 -0.000 0.000 0.276 37 G C -0.662 174.240 174.900 0.004 0.000 1.390 37 G CA -0.599 44.503 45.100 0.004 0.000 1.050 37 G HN 0.511 nan 8.290 nan 0.000 0.519 38 V N -1.627 118.289 119.914 0.002 0.000 2.994 38 V HA 0.786 4.906 4.120 -0.000 0.000 0.318 38 V C 0.539 176.634 176.094 0.002 0.000 1.085 38 V CA 0.245 62.547 62.300 0.002 0.000 0.998 38 V CB 1.414 33.237 31.823 0.000 0.000 1.063 38 V HN 1.277 nan 8.190 nan 0.000 0.447 54 D N 3.566 123.970 120.400 0.005 0.000 2.497 54 D HA 0.742 5.382 4.640 -0.000 0.000 0.243 54 D C -0.309 175.995 176.300 0.006 0.000 1.039 54 D CA -0.874 53.129 54.000 0.006 0.000 1.052 54 D CB 1.465 42.268 40.800 0.004 0.000 1.344 54 D HN 0.344 nan 8.370 nan 0.000 0.553 55 L N 0.452 121.679 121.223 0.007 0.000 2.319 55 L HA 0.437 4.777 4.340 -0.000 0.000 0.280 55 L C 0.055 176.929 176.870 0.006 0.000 1.099 55 L CA -0.623 54.222 54.840 0.008 0.000 0.828 55 L CB 0.034 42.098 42.059 0.009 0.000 1.150 55 L HN 0.436 nan 8.230 nan 0.000 0.442 56 I N 0.873 121.446 120.570 0.006 0.000 3.002 56 I HA 0.652 4.822 4.170 -0.000 0.000 0.310 56 I C -2.634 173.486 176.117 0.005 0.000 1.087 56 I CA -3.077 58.226 61.300 0.004 0.000 1.017 56 I CB 1.931 39.933 38.000 0.003 0.000 1.226 56 I HN 0.235 nan 8.210 nan 0.000 0.443 57 P HA 0.183 nan 4.420 nan 0.000 0.267 57 P C -1.179 176.122 177.300 0.001 0.000 1.205 57 P CA 0.096 63.197 63.100 0.003 0.000 0.765 57 P CB 0.434 32.135 31.700 0.002 0.000 0.828 58 K N 1.482 121.883 120.400 0.002 0.000 2.466 58 K HA 0.627 4.947 4.320 -0.000 0.000 0.260 58 K C -1.291 175.308 176.600 -0.002 0.000 1.011 58 K CA -1.021 55.265 56.287 -0.002 0.000 0.871 58 K CB 2.326 34.825 32.500 -0.001 0.000 1.404 58 K HN 0.141 nan 8.250 nan 0.000 0.450 59 V N 1.135 121.045 119.914 -0.007 0.000 2.495 59 V HA 0.362 4.482 4.120 -0.000 0.000 0.298 59 V C -0.763 175.324 176.094 -0.011 0.000 1.031 59 V CA -0.693 61.602 62.300 -0.007 0.000 0.871 59 V CB 1.457 33.275 31.823 -0.008 0.000 0.988 59 V HN 0.615 nan 8.190 nan 0.000 0.432 60 K N 6.991 127.389 120.400 -0.003 0.000 2.234 60 K HA 0.560 4.880 4.320 -0.000 0.000 0.277 60 K C -1.074 175.522 176.600 -0.006 0.000 1.038 60 K CA -0.535 55.750 56.287 -0.004 0.000 0.888 60 K CB 0.988 33.497 32.500 0.015 0.000 1.091 60 K HN 0.724 nan 8.250 nan 0.000 0.467 61 I N 3.691 124.251 120.570 -0.017 0.000 2.377 61 I HA 0.240 4.410 4.170 -0.000 0.000 0.293 61 I C -0.304 175.804 176.117 -0.015 0.000 0.987 61 I CA -0.629 60.662 61.300 -0.016 0.000 1.185 61 I CB 1.751 39.736 38.000 -0.025 0.000 1.341 61 I HN 0.516 nan 8.210 nan 0.000 0.455 62 E N 6.645 126.842 120.200 -0.005 0.000 2.199 62 E HA 0.625 4.975 4.350 -0.000 0.000 0.265 62 E C -1.501 175.095 176.600 -0.006 0.000 0.882 62 E CA -0.772 55.627 56.400 -0.001 0.000 0.759 62 E CB 2.617 32.324 29.700 0.011 0.000 1.148 62 E HN 0.294 nan 8.360 nan 0.000 0.412 63 L N 2.485 123.697 121.223 -0.018 0.000 2.409 63 L HA 0.369 4.709 4.340 -0.000 0.000 0.272 63 L C -0.858 176.000 176.870 -0.019 0.000 0.980 63 L CA -0.801 54.027 54.840 -0.021 0.000 0.826 63 L CB 2.018 44.040 42.059 -0.062 0.000 1.268 63 L HN 0.316 nan 8.230 nan 0.000 0.407 64 V N 4.123 124.037 119.914 0.001 0.000 2.383 64 V HA 0.716 4.836 4.120 -0.000 0.000 0.275 64 V C -0.058 176.045 176.094 0.014 0.000 1.036 64 V CA -0.521 61.782 62.300 0.005 0.000 0.889 64 V CB 1.627 33.458 31.823 0.013 0.000 0.985 64 V HN 0.565 nan 8.190 nan 0.000 0.459 65 V N 2.285 122.202 119.914 0.004 0.000 3.141 65 V HA 0.642 4.762 4.120 -0.000 0.000 0.312 65 V C -0.300 175.811 176.094 0.028 0.000 1.157 65 V CA -1.508 60.807 62.300 0.026 0.000 1.041 65 V CB 1.888 33.698 31.823 -0.021 0.000 1.071 65 V HN 0.678 nan 8.190 nan 0.000 0.441 66 K N 0.817 121.247 120.400 0.051 0.000 2.436 66 K HA 0.077 4.397 4.320 -0.000 0.000 0.275 66 K C 1.137 177.754 176.600 0.028 0.000 0.999 66 K CA 0.529 56.840 56.287 0.040 0.000 0.980 66 K CB 0.766 33.296 32.500 0.051 0.000 0.919 66 K HN 0.935 nan 8.250 nan 0.000 0.484 67 E N 2.815 123.027 120.200 0.019 0.000 2.130 67 E HA -0.274 4.076 4.350 -0.000 0.000 0.196 67 E C 1.408 178.017 176.600 0.015 0.000 0.998 67 E CA 1.767 58.174 56.400 0.012 0.000 0.806 67 E CB 0.198 29.905 29.700 0.011 0.000 0.738 67 E HN 0.667 nan 8.360 nan 0.000 0.459 68 E N -0.203 120.012 120.200 0.025 0.000 2.338 68 E HA -0.191 4.159 4.350 -0.000 0.000 0.197 68 E C 0.851 177.476 176.600 0.042 0.000 1.007 68 E CA 1.130 57.548 56.400 0.030 0.000 0.849 68 E CB 0.011 29.730 29.700 0.032 0.000 0.774 68 E HN 0.243 nan 8.360 nan 0.000 0.506 69 D N 0.823 121.254 120.400 0.052 0.000 2.350 69 D HA 0.028 4.668 4.640 -0.000 0.000 0.213 69 D C 1.896 178.180 176.300 -0.027 0.000 1.031 69 D CA 0.109 54.153 54.000 0.073 0.000 0.861 69 D CB 0.613 41.524 40.800 0.185 0.000 0.926 69 D HN 0.074 nan 8.370 nan 0.000 0.520 70 V N 1.400 121.293 119.914 -0.035 0.000 2.295 70 V HA -0.225 3.895 4.120 -0.000 0.000 0.246 70 V C 1.942 178.000 176.094 -0.060 0.000 1.049 70 V CA 1.665 63.925 62.300 -0.065 0.000 1.024 70 V CB -0.245 31.557 31.823 -0.035 0.000 0.648 70 V HN 0.087 nan 8.190 nan 0.000 0.447 71 D N -0.018 120.366 120.400 -0.026 0.000 2.123 71 D HA -0.177 4.463 4.640 -0.000 0.000 0.196 71 D C 2.070 178.359 176.300 -0.018 0.000 0.992 71 D CA 1.586 55.575 54.000 -0.017 0.000 0.833 71 D CB -0.416 40.384 40.800 -0.001 0.000 0.954 71 D HN 0.436 nan 8.370 nan 0.000 0.455 72 N N 0.332 119.030 118.700 -0.003 0.000 2.084 72 N HA -0.130 4.610 4.740 -0.000 0.000 0.190 72 N C 1.790 177.282 175.510 -0.031 0.000 1.030 72 N CA 0.875 53.940 53.050 0.025 0.000 0.849 72 N CB -0.251 38.307 38.487 0.118 0.000 1.012 72 N HN -0.052 nan 8.380 nan 0.000 0.423 73 V N 1.090 120.905 119.914 -0.165 0.000 2.287 73 V HA -0.221 3.899 4.120 -0.000 0.000 0.248 73 V C 2.315 178.324 176.094 -0.141 0.000 1.053 73 V CA 1.571 63.704 62.300 -0.278 0.000 1.027 73 V CB -0.498 31.073 31.823 -0.421 0.000 0.646 73 V HN 0.345 nan 8.190 nan 0.000 0.447 74 I N -0.048 120.458 120.570 -0.105 0.000 2.208 74 I HA -0.250 3.920 4.170 -0.000 0.000 0.245 74 I C 2.341 178.427 176.117 -0.051 0.000 1.097 74 I CA 1.651 62.906 61.300 -0.074 0.000 1.363 74 I CB -0.528 37.438 38.000 -0.057 0.000 1.051 74 I HN 0.348 nan 8.210 nan 0.000 0.413 75 D N 1.029 121.408 120.400 -0.034 0.000 2.104 75 D HA -0.165 4.475 4.640 -0.000 0.000 0.194 75 D C 2.233 178.526 176.300 -0.012 0.000 0.994 75 D CA 1.465 55.455 54.000 -0.016 0.000 0.830 75 D CB -0.263 40.536 40.800 -0.001 0.000 0.959 75 D HN 0.328 nan 8.370 nan 0.000 0.452 76 I N 0.775 121.341 120.570 -0.006 0.000 2.163 76 I HA -0.255 3.915 4.170 -0.000 0.000 0.243 76 I C 2.477 178.587 176.117 -0.012 0.000 1.085 76 I CA 0.855 62.159 61.300 0.006 0.000 1.347 76 I CB -0.183 37.835 38.000 0.031 0.000 1.044 76 I HN -0.031 nan 8.210 nan 0.000 0.408 77 I N -0.157 120.393 120.570 -0.034 0.000 2.179 77 I HA -0.329 3.841 4.170 -0.000 0.000 0.242 77 I C 2.689 178.783 176.117 -0.039 0.000 1.088 77 I CA 1.213 62.488 61.300 -0.042 0.000 1.357 77 I CB -0.449 37.512 38.000 -0.065 0.000 1.051 77 I HN 0.375 nan 8.210 nan 0.000 0.409 78 C N 0.620 119.896 119.300 -0.040 0.000 2.413 78 C HA -0.194 4.266 4.460 -0.000 0.000 0.276 78 C C 2.843 177.819 174.990 -0.024 0.000 1.236 78 C CA 1.448 60.445 59.018 -0.035 0.000 1.735 78 C CB -0.983 26.737 27.740 -0.033 0.000 2.031 78 C HN 0.567 nan 8.230 nan 0.000 0.474 79 E N 1.346 121.536 120.200 -0.016 0.000 2.058 79 E HA -0.219 4.130 4.350 -0.000 0.000 0.194 79 E C 1.462 178.056 176.600 -0.009 0.000 0.997 79 E CA 2.094 58.488 56.400 -0.010 0.000 0.801 79 E CB -0.286 29.412 29.700 -0.003 0.000 0.746 79 E HN 0.715 nan 8.360 nan 0.000 0.450 80 N N -1.065 117.629 118.700 -0.010 0.000 2.392 80 N HA 0.148 4.888 4.740 -0.000 0.000 0.177 80 N C 1.022 176.524 175.510 -0.013 0.000 1.066 80 N CA 0.655 53.700 53.050 -0.008 0.000 0.895 80 N CB 0.427 38.913 38.487 -0.003 0.000 0.988 80 N HN 0.258 nan 8.380 nan 0.000 0.457 81 A N 1.016 123.825 122.820 -0.020 0.000 2.169 81 A HA 0.074 4.394 4.320 -0.000 0.000 0.210 81 A C 0.847 178.417 177.584 -0.023 0.000 1.168 81 A CA -0.152 51.871 52.037 -0.024 0.000 0.813 81 A CB -0.093 18.885 19.000 -0.035 0.000 0.861 81 A HN 0.264 nan 8.150 nan 0.000 0.481 82 R N 0.078 120.565 120.500 -0.021 0.000 2.539 82 R HA 0.378 4.718 4.340 -0.000 0.000 0.275 82 R C 0.438 176.730 176.300 -0.014 0.000 1.077 82 R CA 0.733 56.821 56.100 -0.019 0.000 1.097 82 R CB 0.209 30.498 30.300 -0.018 0.000 1.018 82 R HN 0.118 nan 8.270 nan 0.000 0.483 83 T N -2.358 112.188 114.554 -0.013 0.000 2.969 83 T HA 0.263 4.613 4.350 -0.000 0.000 0.258 83 T C 1.272 175.967 174.700 -0.008 0.000 0.962 83 T CA 0.220 62.315 62.100 -0.010 0.000 0.903 83 T CB 0.459 69.322 68.868 -0.009 0.000 1.177 83 T HN 0.929 nan 8.240 nan 0.000 0.511 84 G N 1.577 110.372 108.800 -0.009 0.000 2.175 84 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.244 84 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.244 84 G C -0.196 174.700 174.900 -0.007 0.000 0.982 84 G CA -0.054 45.042 45.100 -0.007 0.000 0.641 84 G HN 0.719 nan 8.290 nan 0.000 0.527 85 N N 1.456 120.152 118.700 -0.007 0.000 2.466 85 N HA 0.572 5.311 4.740 -0.000 0.000 0.294 85 N C -2.809 172.697 175.510 -0.007 0.000 1.129 85 N CA -1.807 51.239 53.050 -0.006 0.000 0.931 85 N CB 1.429 39.913 38.487 -0.005 0.000 1.193 85 N HN -0.016 nan 8.380 nan 0.000 0.500 86 P HA 0.053 nan 4.420 nan 0.000 0.264 86 P C 0.614 177.911 177.300 -0.006 0.000 1.183 86 P CA 0.708 63.805 63.100 -0.004 0.000 0.763 86 P CB 0.418 32.117 31.700 -0.002 0.000 0.807 87 G N 2.426 111.221 108.800 -0.008 0.000 2.148 87 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.203 87 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.203 87 G C 0.727 175.617 174.900 -0.016 0.000 0.993 87 G CA -0.001 45.094 45.100 -0.009 0.000 0.661 87 G HN 0.429 nan 8.290 nan 0.000 0.518 88 D N 0.510 120.897 120.400 -0.021 0.000 2.219 88 D HA 0.384 5.024 4.640 -0.000 0.000 0.205 88 D C 1.832 178.106 176.300 -0.043 0.000 0.970 88 D CA 2.579 56.562 54.000 -0.028 0.000 0.851 88 D CB 0.009 40.793 40.800 -0.027 0.000 0.943 88 D HN 1.696 nan 8.370 nan 0.000 0.488 89 G N -0.685 108.086 108.800 -0.048 0.000 2.409 89 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.421 89 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.421 89 G C -1.030 173.801 174.900 -0.115 0.000 1.259 89 G CA -0.771 44.283 45.100 -0.076 0.000 1.011 89 G HN 0.098 nan 8.290 nan 0.000 0.497 90 K N -0.886 119.389 120.400 -0.209 0.000 2.508 90 K HA 0.694 5.014 4.320 -0.000 0.000 0.260 90 K C -0.956 175.305 176.600 -0.565 0.000 0.949 90 K CA -0.846 55.236 56.287 -0.342 0.000 0.834 90 K CB 2.563 34.835 32.500 -0.379 0.000 1.365 90 K HN 0.495 nan 8.250 nan 0.000 0.437 91 I N 1.976 122.220 120.570 -0.544 0.000 2.509 91 I HA 0.429 4.599 4.170 -0.000 0.000 0.293 91 I C -1.136 174.697 176.117 -0.474 0.000 1.020 91 I CA -0.847 60.164 61.300 -0.482 0.000 1.088 91 I CB 1.012 38.884 38.000 -0.214 0.000 1.267 91 I HN 0.327 nan 8.210 nan 0.000 0.430 92 F N 4.839 124.777 119.950 -0.020 0.000 2.532 92 F HA 0.594 5.121 4.527 0.000 0.000 0.321 92 F C -0.124 175.663 175.800 -0.022 0.000 1.089 92 F CA -1.211 56.779 58.000 -0.018 0.000 0.926 92 F CB 1.717 40.709 39.000 -0.014 0.000 1.168 92 F HN -0.063 nan 8.300 nan 0.000 0.459 93 V N 4.671 124.692 119.914 0.178 0.000 2.384 93 V HA 0.505 4.625 4.120 -0.000 0.000 0.287 93 V C -0.167 175.968 176.094 0.068 0.000 1.020 93 V CA -0.622 61.728 62.300 0.084 0.000 0.850 93 V CB 1.583 33.432 31.823 0.044 0.000 0.987 93 V HN 0.579 nan 8.190 nan 0.000 0.436 94 I N 7.037 127.637 120.570 0.049 0.000 2.465 94 I HA 0.447 4.617 4.170 -0.000 0.000 0.291 94 I C -2.337 173.789 176.117 0.016 0.000 1.014 94 I CA -2.197 59.120 61.300 0.029 0.000 1.093 94 I CB 3.005 41.023 38.000 0.031 0.000 1.267 94 I HN 0.427 nan 8.210 nan 0.000 0.431 95 P HA 0.104 nan 4.420 nan 0.000 0.271 95 P C -0.826 176.478 177.300 0.006 0.000 1.216 95 P CA -0.087 63.017 63.100 0.007 0.000 0.771 95 P CB 1.135 32.837 31.700 0.003 0.000 0.864 96 V N 4.174 124.093 119.914 0.007 0.000 2.378 96 V HA 0.151 4.271 4.120 -0.000 0.000 0.288 96 V C 1.259 177.357 176.094 0.007 0.000 1.016 96 V CA -0.145 62.159 62.300 0.007 0.000 0.840 96 V CB 1.196 33.024 31.823 0.009 0.000 0.994 96 V HN 0.528 nan 8.190 nan 0.000 0.431 97 E N 3.454 123.657 120.200 0.005 0.000 2.318 97 E HA 0.137 4.487 4.350 -0.000 0.000 0.193 97 E C 0.779 177.383 176.600 0.006 0.000 0.998 97 E CA 0.240 56.642 56.400 0.005 0.000 0.859 97 E CB 0.741 30.443 29.700 0.003 0.000 0.812 97 E HN 0.510 nan 8.360 nan 0.000 0.492 98 R N 0.243 120.747 120.500 0.006 0.000 2.594 98 R HA 0.333 4.673 4.340 -0.000 0.000 0.265 98 R C -2.022 174.283 176.300 0.008 0.000 1.070 98 R CA -0.372 55.732 56.100 0.007 0.000 0.909 98 R CB 1.921 32.224 30.300 0.005 0.000 1.243 98 R HN -0.147 nan 8.270 nan 0.000 0.455 99 V N 4.034 123.954 119.914 0.009 0.000 2.588 99 V HA 0.584 4.704 4.120 -0.000 0.000 0.304 99 V C -0.786 175.314 176.094 0.009 0.000 1.042 99 V CA -0.722 61.584 62.300 0.010 0.000 0.877 99 V CB 1.953 33.784 31.823 0.013 0.000 0.996 99 V HN 0.493 nan 8.190 nan 0.000 0.425 100 V N 4.318 124.237 119.914 0.009 0.000 2.638 100 V HA 0.521 4.641 4.120 -0.000 0.000 0.306 100 V C -0.031 176.068 176.094 0.008 0.000 1.052 100 V CA -0.868 61.437 62.300 0.008 0.000 0.885 100 V CB 2.048 33.875 31.823 0.006 0.000 0.999 100 V HN 0.874 nan 8.190 nan 0.000 0.424 101 R N 2.747 123.252 120.500 0.008 0.000 2.267 101 R HA 0.385 4.725 4.340 -0.000 0.000 0.319 101 R C 0.673 176.977 176.300 0.007 0.000 1.067 101 R CA -0.224 55.881 56.100 0.008 0.000 0.936 101 R CB 1.401 31.706 30.300 0.008 0.000 1.006 101 R HN 0.630 nan 8.270 nan 0.000 0.452 102 V N 5.258 125.175 119.914 0.006 0.000 2.332 102 V HA -0.274 3.846 4.120 -0.000 0.000 0.248 102 V C 2.470 178.567 176.094 0.005 0.000 1.055 102 V CA 2.225 64.529 62.300 0.005 0.000 1.038 102 V CB -0.608 31.218 31.823 0.006 0.000 0.651 102 V HN 0.781 nan 8.190 nan 0.000 0.450 103 R N 0.286 120.789 120.500 0.005 0.000 2.066 103 R HA -0.151 4.189 4.340 -0.000 0.000 0.232 103 R C 2.317 178.620 176.300 0.004 0.000 1.131 103 R CA 2.143 58.245 56.100 0.004 0.000 0.955 103 R CB -0.304 29.999 30.300 0.004 0.000 0.851 103 R HN 0.683 nan 8.270 nan 0.000 0.432 104 T N -2.724 111.833 114.554 0.004 0.000 3.014 104 T HA 0.221 4.571 4.350 -0.000 0.000 0.250 104 T C 0.469 175.171 174.700 0.004 0.000 1.060 104 T CA 0.129 62.231 62.100 0.004 0.000 1.040 104 T CB 0.225 69.096 68.868 0.004 0.000 0.971 104 T HN 0.288 nan 8.240 nan 0.000 0.497 105 K N 0.990 121.392 120.400 0.004 0.000 3.209 105 K HA -0.163 4.157 4.320 -0.000 0.000 0.289 105 K C -0.439 176.164 176.600 0.005 0.000 1.191 105 K CA 0.639 56.929 56.287 0.004 0.000 0.851 105 K CB -1.914 30.588 32.500 0.004 0.000 1.242 105 K HN 0.631 nan 8.250 nan 0.000 0.480 106 E N 1.186 121.389 120.200 0.005 0.000 2.415 106 E HA 0.033 4.383 4.350 -0.000 0.000 0.262 106 E C 0.040 176.644 176.600 0.006 0.000 1.038 106 E CA 0.558 56.961 56.400 0.006 0.000 0.921 106 E CB 0.550 30.253 29.700 0.006 0.000 0.950 106 E HN 0.119 nan 8.360 nan 0.000 0.438 107 E N 0.568 120.772 120.200 0.007 0.000 2.299 107 E HA 0.473 4.823 4.350 -0.000 0.000 0.265 107 E C 0.272 176.877 176.600 0.008 0.000 0.911 107 E CA -0.433 55.971 56.400 0.007 0.000 0.789 107 E CB 1.919 31.623 29.700 0.006 0.000 1.246 107 E HN 0.668 nan 8.360 nan 0.000 0.427 108 G N 1.873 110.679 108.800 0.010 0.000 2.547 108 G HA2 -0.401 3.559 3.960 -0.000 0.000 0.271 108 G HA3 -0.401 3.559 3.960 -0.000 0.000 0.271 108 G C 0.762 175.670 174.900 0.013 0.000 1.209 108 G CA 0.551 45.657 45.100 0.011 0.000 0.959 108 G HN 0.596 nan 8.290 nan 0.000 0.563 109 K N 0.282 120.690 120.400 0.014 0.000 2.052 109 K HA -0.187 4.133 4.320 -0.000 0.000 0.215 109 K C 2.491 179.099 176.600 0.013 0.000 1.053 109 K CA 2.243 58.539 56.287 0.015 0.000 0.934 109 K CB -0.292 32.216 32.500 0.013 0.000 0.717 109 K HN 0.606 nan 8.250 nan 0.000 0.450 110 E N -0.094 120.112 120.200 0.010 0.000 2.085 110 E HA -0.223 4.127 4.350 -0.000 0.000 0.194 110 E C 2.046 178.652 176.600 0.010 0.000 0.994 110 E CA 1.217 57.622 56.400 0.009 0.000 0.801 110 E CB -0.146 29.558 29.700 0.007 0.000 0.743 110 E HN 0.380 nan 8.360 nan 0.000 0.453 111 A N 1.044 123.871 122.820 0.011 0.000 1.972 111 A HA -0.121 4.199 4.320 -0.000 0.000 0.219 111 A C 2.159 179.752 177.584 0.015 0.000 1.169 111 A CA 0.872 52.916 52.037 0.012 0.000 0.635 111 A CB -0.425 18.581 19.000 0.011 0.000 0.810 111 A HN 0.145 nan 8.150 nan 0.000 0.446 112 L N -0.735 120.500 121.223 0.019 0.000 2.240 112 L HA 0.043 4.383 4.340 -0.000 0.000 0.211 112 L C 1.021 177.906 176.870 0.025 0.000 1.106 112 L CA 0.053 54.908 54.840 0.026 0.000 0.793 112 L CB -0.335 41.743 42.059 0.033 0.000 0.927 112 L HN 0.331 nan 8.230 nan 0.000 0.446 113 L N -0.339 120.894 121.223 0.017 0.000 2.475 113 L HA 0.342 4.682 4.340 -0.000 0.000 0.212 113 L C 0.487 177.362 176.870 0.008 0.000 1.204 113 L CA 0.255 55.102 54.840 0.012 0.000 0.843 113 L CB 0.148 42.211 42.059 0.007 0.000 1.360 113 L HN 0.067 nan 8.230 nan 0.000 0.527 114 E N 0.000 120.201 120.200 0.002 0.000 2.725 114 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 114 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 114 E CB 0.000 29.701 29.700 0.001 0.000 0.812 114 E HN 0.000 nan 8.360 nan 0.000 0.440