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 2d00_1_B DATA FIRST_RESID 1 DATA SEQUENCE MVPVRMAVIA DPETAQGFRL AGLEGYGASS AEEAQSLLET LVERGGYALV DATA SEQUENCE AVDEALLPDP ERAVERLMRG RDLPVLLPIA GLKEAFQGHD VEGYMRELVR DATA SEQUENCE KTIGFDIKL 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 0.000 176.298 176.300 -0.003 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.600 32.600 0.000 0.000 1.302 2 V N 2.453 122.365 119.914 -0.003 0.000 2.680 2 V HA 0.757 4.877 4.120 0.000 0.000 0.309 2 V C -1.894 174.197 176.094 -0.006 0.000 1.052 2 V CA -1.095 61.202 62.300 -0.006 0.000 0.908 2 V CB 2.003 33.822 31.823 -0.007 0.000 1.001 2 V HN 0.817 nan 8.190 nan 0.000 0.431 3 P HA 0.311 nan 4.420 nan 0.000 0.272 3 P C -0.963 176.334 177.300 -0.004 0.000 1.240 3 P CA -0.182 62.914 63.100 -0.006 0.000 0.791 3 P CB 0.929 32.623 31.700 -0.009 0.000 0.978 4 V N 2.174 122.090 119.914 0.003 0.000 2.370 4 V HA 0.317 4.437 4.120 0.000 0.000 0.283 4 V C 0.678 176.782 176.094 0.018 0.000 1.023 4 V CA -0.616 61.690 62.300 0.010 0.000 0.857 4 V CB 0.994 32.826 31.823 0.015 0.000 0.985 4 V HN 0.533 nan 8.190 nan 0.000 0.443 5 R N 5.486 125.998 120.500 0.021 0.000 2.255 5 R HA 0.682 5.022 4.340 0.000 0.000 0.326 5 R C -0.624 175.755 176.300 0.131 0.000 0.986 5 R CA -0.427 55.697 56.100 0.041 0.000 0.847 5 R CB 1.104 31.375 30.300 -0.050 0.000 1.111 5 R HN 0.783 nan 8.270 nan 0.000 0.452 6 M N 3.841 123.533 119.600 0.155 0.000 2.528 6 M HA 0.626 5.106 4.480 0.000 0.000 0.321 6 M C -1.576 174.841 176.300 0.194 0.000 1.153 6 M CA -0.497 54.893 55.300 0.150 0.000 0.951 6 M CB 2.149 34.778 32.600 0.049 0.000 1.705 6 M HN 0.755 nan 8.290 nan 0.000 0.451 7 A N 3.567 126.439 122.820 0.088 0.000 2.374 7 A HA 0.800 5.120 4.320 0.000 0.000 0.317 7 A C -1.550 175.983 177.584 -0.084 0.000 1.094 7 A CA -0.666 51.363 52.037 -0.014 0.000 0.765 7 A CB 1.734 20.555 19.000 -0.299 0.000 1.268 7 A HN 0.636 nan 8.150 nan 0.000 0.438 8 V N 2.941 122.787 119.914 -0.114 0.000 2.444 8 V HA 0.393 4.513 4.120 0.000 0.000 0.294 8 V C -0.524 175.521 176.094 -0.083 0.000 1.022 8 V CA -0.133 62.030 62.300 -0.228 0.000 0.850 8 V CB 1.295 32.742 31.823 -0.627 0.000 0.992 8 V HN 0.723 nan 8.190 nan 0.000 0.426 9 I N 4.579 125.120 120.570 -0.048 0.000 2.330 9 I HA 0.805 4.975 4.170 0.000 0.000 0.289 9 I C 0.351 176.481 176.117 0.022 0.000 1.001 9 I CA -0.018 61.297 61.300 0.026 0.000 1.193 9 I CB 1.468 39.464 38.000 -0.006 0.000 1.345 9 I HN 0.773 nan 8.210 nan 0.000 0.461 10 A N 4.414 127.275 122.820 0.068 0.000 2.535 10 A HA 0.558 4.878 4.320 0.000 0.000 0.296 10 A C -1.417 176.217 177.584 0.083 0.000 1.248 10 A CA -0.775 51.313 52.037 0.085 0.000 0.686 10 A CB 0.872 19.967 19.000 0.158 0.000 1.315 10 A HN 0.753 nan 8.150 nan 0.000 0.460 11 D N 0.040 120.487 120.400 0.077 0.000 2.525 11 D HA 0.223 4.863 4.640 0.000 0.000 0.235 11 D C -1.869 174.470 176.300 0.065 0.000 1.137 11 D CA -0.522 53.514 54.000 0.059 0.000 0.868 11 D CB 0.386 41.213 40.800 0.045 0.000 1.180 11 D HN 0.081 nan 8.370 nan 0.000 0.465 12 P HA -0.210 nan 4.420 nan 0.000 0.216 12 P C 0.788 178.109 177.300 0.035 0.000 1.153 12 P CA 1.519 64.647 63.100 0.046 0.000 0.858 12 P CB 0.087 31.807 31.700 0.033 0.000 0.789 13 E N -1.182 119.031 120.200 0.022 0.000 2.072 13 E HA -0.100 4.250 4.350 0.000 0.000 0.191 13 E C 2.012 178.603 176.600 -0.014 0.000 0.985 13 E CA 1.426 57.827 56.400 0.002 0.000 0.801 13 E CB -1.514 28.182 29.700 -0.007 0.000 0.750 13 E HN 0.193 nan 8.360 nan 0.000 0.452 14 T N 0.847 115.401 114.554 0.000 0.000 2.746 14 T HA -0.183 4.167 4.350 0.000 0.000 0.267 14 T C 2.018 176.750 174.700 0.054 0.000 1.039 14 T CA 1.366 63.450 62.100 -0.026 0.000 1.142 14 T CB -0.437 68.468 68.868 0.062 0.000 0.866 14 T HN 0.317 nan 8.240 nan 0.000 0.444 15 A N 1.362 124.283 122.820 0.168 0.000 1.908 15 A HA -0.221 4.099 4.320 0.000 0.000 0.218 15 A C 2.276 179.923 177.584 0.105 0.000 1.181 15 A CA 1.770 53.935 52.037 0.214 0.000 0.627 15 A CB -0.709 18.364 19.000 0.123 0.000 0.818 15 A HN 0.556 nan 8.150 nan 0.000 0.445 16 Q N -0.993 118.825 119.800 0.030 0.000 2.119 16 Q HA -0.086 4.254 4.340 0.000 0.000 0.201 16 Q C 2.218 178.196 176.000 -0.036 0.000 0.972 16 Q CA 1.050 56.851 55.803 -0.004 0.000 0.847 16 Q CB -0.421 28.310 28.738 -0.011 0.000 0.903 16 Q HN 0.707 nan 8.270 nan 0.000 0.433 17 G N 0.017 108.759 108.800 -0.096 0.000 2.440 17 G HA2 -0.242 3.718 3.960 0.000 0.000 0.218 17 G HA3 -0.242 3.718 3.960 0.000 0.000 0.218 17 G C 1.061 175.838 174.900 -0.205 0.000 1.154 17 G CA 0.535 45.518 45.100 -0.196 0.000 0.767 17 G HN 0.241 nan 8.290 nan 0.000 0.552 18 F N 0.733 120.659 119.950 -0.040 0.000 2.113 18 F HA 0.006 4.533 4.527 0.000 0.000 0.297 18 F C 2.991 178.757 175.800 -0.057 0.000 1.103 18 F CA 1.022 58.995 58.000 -0.046 0.000 1.248 18 F CB -0.019 38.947 39.000 -0.056 0.000 0.999 18 F HN -0.098 nan 8.300 nan 0.000 0.475 19 R N 0.650 121.206 120.500 0.092 0.000 2.103 19 R HA -0.186 4.154 4.340 0.000 0.000 0.242 19 R C 2.188 178.492 176.300 0.007 0.000 1.142 19 R CA 1.303 57.414 56.100 0.017 0.000 0.960 19 R CB -1.356 28.934 30.300 -0.017 0.000 0.858 19 R HN 0.379 nan 8.270 nan 0.000 0.439 20 L N -0.040 121.178 121.223 -0.009 0.000 2.131 20 L HA -0.110 4.230 4.340 0.000 0.000 0.210 20 L C 2.283 179.146 176.870 -0.012 0.000 1.092 20 L CA 1.370 56.199 54.840 -0.018 0.000 0.759 20 L CB -0.595 41.441 42.059 -0.037 0.000 0.903 20 L HN 0.144 nan 8.230 nan 0.000 0.435 21 A N -0.655 122.161 122.820 -0.006 0.000 2.251 21 A HA 0.321 4.641 4.320 0.000 0.000 0.209 21 A C 1.789 179.393 177.584 0.033 0.000 1.187 21 A CA 0.786 52.828 52.037 0.008 0.000 0.823 21 A CB -0.198 18.807 19.000 0.008 0.000 0.846 21 A HN 0.532 nan 8.150 nan 0.000 0.486 22 G N -1.423 107.397 108.800 0.033 0.000 2.175 22 G HA2 -0.193 3.767 3.960 0.000 0.000 0.244 22 G HA3 -0.193 3.767 3.960 0.000 0.000 0.244 22 G C 0.175 175.100 174.900 0.042 0.000 0.982 22 G CA 0.275 45.393 45.100 0.030 0.000 0.641 22 G HN 0.429 nan 8.290 nan 0.000 0.527 23 L N -0.251 121.016 121.223 0.074 0.000 2.448 23 L HA 0.619 4.959 4.340 0.000 0.000 0.258 23 L C 0.789 177.666 176.870 0.012 0.000 1.104 23 L CA -0.673 54.205 54.840 0.063 0.000 0.800 23 L CB 0.815 42.940 42.059 0.110 0.000 1.241 23 L HN 0.152 nan 8.230 nan 0.000 0.472 24 E N 0.500 120.673 120.200 -0.044 0.000 2.490 24 E HA 0.278 4.628 4.350 0.000 0.000 0.232 24 E C -0.174 176.219 176.600 -0.346 0.000 1.091 24 E CA -0.376 55.937 56.400 -0.145 0.000 1.050 24 E CB 0.656 30.369 29.700 0.022 0.000 1.342 24 E HN 0.751 nan 8.360 nan 0.000 0.454 25 G N 1.549 110.139 108.800 -0.349 0.000 2.476 25 G HA2 0.341 4.301 3.960 0.000 0.000 0.286 25 G HA3 0.341 4.301 3.960 0.000 0.000 0.286 25 G C -1.172 173.323 174.900 -0.674 0.000 1.177 25 G CA -0.187 44.718 45.100 -0.325 0.000 0.870 25 G HN 0.327 nan 8.290 nan 0.000 0.528 26 Y N -0.828 119.468 120.300 -0.008 0.000 2.396 26 Y HA 0.473 5.023 4.550 0.000 0.000 0.332 26 Y C 0.719 176.623 175.900 0.007 0.000 1.034 26 Y CA -0.794 57.300 58.100 -0.010 0.000 1.057 26 Y CB 1.999 40.426 38.460 -0.056 0.000 1.220 26 Y HN 0.818 nan 8.280 nan 0.000 0.440 27 G N 1.467 110.364 108.800 0.162 0.000 2.442 27 G HA2 0.556 4.516 3.960 0.000 0.000 0.249 27 G HA3 0.556 4.516 3.960 0.000 0.000 0.249 27 G C -0.767 174.187 174.900 0.091 0.000 1.263 27 G CA 0.126 45.291 45.100 0.108 0.000 0.846 27 G HN 0.852 nan 8.290 nan 0.000 0.555 28 A N 1.545 124.403 122.820 0.062 0.000 2.574 28 A HA 0.685 5.005 4.320 0.000 0.000 0.297 28 A C 0.351 177.952 177.584 0.029 0.000 1.062 28 A CA -0.289 51.770 52.037 0.037 0.000 0.686 28 A CB 1.394 20.408 19.000 0.023 0.000 1.285 28 A HN 0.645 nan 8.150 nan 0.000 0.403 29 S N -0.101 115.612 115.700 0.020 0.000 2.505 29 S HA 0.270 4.740 4.470 0.000 0.000 0.216 29 S C 0.781 175.388 174.600 0.012 0.000 1.018 29 S CA 0.780 58.990 58.200 0.017 0.000 0.911 29 S CB -0.021 63.188 63.200 0.015 0.000 0.818 29 S HN 1.290 nan 8.310 nan 0.000 0.497 30 S N -0.239 115.466 115.700 0.008 0.000 2.720 30 S HA 0.793 5.263 4.470 0.000 0.000 0.287 30 S C 0.814 175.414 174.600 0.000 0.000 1.168 30 S CA -0.259 57.944 58.200 0.004 0.000 0.832 30 S CB 1.174 64.376 63.200 0.002 0.000 1.166 30 S HN 0.061 nan 8.310 nan 0.000 0.493 31 A N 0.264 123.083 122.820 -0.002 0.000 2.015 31 A HA 0.026 4.346 4.320 0.000 0.000 0.219 31 A C 1.728 179.306 177.584 -0.010 0.000 1.163 31 A CA 1.655 53.688 52.037 -0.006 0.000 0.646 31 A CB -1.008 17.989 19.000 -0.006 0.000 0.806 31 A HN 0.809 nan 8.150 nan 0.000 0.448 32 E N -0.072 120.122 120.200 -0.009 0.000 2.016 32 E HA -0.132 4.218 4.350 0.000 0.000 0.190 32 E C 1.945 178.536 176.600 -0.015 0.000 0.985 32 E CA 1.374 57.767 56.400 -0.011 0.000 0.802 32 E CB -0.383 29.312 29.700 -0.008 0.000 0.762 32 E HN 0.813 nan 8.360 nan 0.000 0.448 33 E N 0.945 121.138 120.200 -0.011 0.000 2.070 33 E HA -0.261 4.089 4.350 0.000 0.000 0.197 33 E C 1.985 178.572 176.600 -0.022 0.000 1.004 33 E CA 1.483 57.876 56.400 -0.012 0.000 0.805 33 E CB -0.235 29.463 29.700 -0.002 0.000 0.744 33 E HN 0.215 nan 8.360 nan 0.000 0.451 34 A N 0.489 123.298 122.820 -0.019 0.000 1.917 34 A HA -0.310 4.010 4.320 0.000 0.000 0.219 34 A C 2.215 179.771 177.584 -0.046 0.000 1.182 34 A CA 2.057 54.076 52.037 -0.030 0.000 0.633 34 A CB -0.808 18.180 19.000 -0.020 0.000 0.819 34 A HN 0.452 nan 8.150 nan 0.000 0.448 35 Q N -0.725 119.053 119.800 -0.038 0.000 2.123 35 Q HA -0.056 4.284 4.340 0.000 0.000 0.199 35 Q C 2.229 178.199 176.000 -0.049 0.000 0.966 35 Q CA 1.627 57.404 55.803 -0.043 0.000 0.845 35 Q CB -0.360 28.359 28.738 -0.031 0.000 0.907 35 Q HN 0.512 nan 8.270 nan 0.000 0.439 36 S N -0.388 115.287 115.700 -0.042 0.000 2.387 36 S HA -0.144 4.326 4.470 0.000 0.000 0.230 36 S C 1.673 176.233 174.600 -0.066 0.000 1.035 36 S CA 1.164 59.338 58.200 -0.044 0.000 1.014 36 S CB -0.319 62.862 63.200 -0.032 0.000 0.836 36 S HN 0.482 nan 8.310 nan 0.000 0.466 37 L N 0.436 121.609 121.223 -0.083 0.000 2.017 37 L HA -0.098 4.242 4.340 0.000 0.000 0.208 37 L C 2.301 179.064 176.870 -0.179 0.000 1.073 37 L CA 1.155 55.910 54.840 -0.142 0.000 0.745 37 L CB -0.320 41.654 42.059 -0.142 0.000 0.894 37 L HN 0.349 nan 8.230 nan 0.000 0.432 38 L N -0.520 120.621 121.223 -0.136 0.000 1.994 38 L HA -0.262 4.078 4.340 0.000 0.000 0.208 38 L C 2.540 179.343 176.870 -0.112 0.000 1.071 38 L CA 1.347 56.106 54.840 -0.135 0.000 0.745 38 L CB -0.379 41.624 42.059 -0.092 0.000 0.892 38 L HN 0.284 nan 8.230 nan 0.000 0.431 39 E N 0.129 120.281 120.200 -0.080 0.000 2.019 39 E HA -0.257 4.093 4.350 0.000 0.000 0.208 39 E C 1.852 178.415 176.600 -0.062 0.000 1.030 39 E CA 2.638 59.003 56.400 -0.057 0.000 0.856 39 E CB -0.728 28.946 29.700 -0.043 0.000 0.781 39 E HN 0.317 nan 8.360 nan 0.000 0.471 40 T N 0.673 115.185 114.554 -0.069 0.000 2.731 40 T HA -0.291 4.059 4.350 0.000 0.000 0.259 40 T C 1.736 176.389 174.700 -0.077 0.000 1.054 40 T CA 1.949 64.006 62.100 -0.072 0.000 1.158 40 T CB -0.621 68.190 68.868 -0.094 0.000 0.847 40 T HN 0.149 nan 8.240 nan 0.000 0.470 41 L N 0.968 122.112 121.223 -0.131 0.000 2.023 41 L HA 0.015 4.355 4.340 0.000 0.000 0.205 41 L C 2.632 179.508 176.870 0.010 0.000 1.073 41 L CA 1.378 56.143 54.840 -0.125 0.000 0.745 41 L CB -0.565 41.295 42.059 -0.332 0.000 0.900 41 L HN 0.356 nan 8.230 nan 0.000 0.435 42 V N -1.937 117.966 119.914 -0.019 0.000 3.305 42 V HA -0.109 4.011 4.120 0.000 0.000 0.269 42 V C 1.723 177.837 176.094 0.034 0.000 1.157 42 V CA 1.408 63.722 62.300 0.023 0.000 1.157 42 V CB -1.302 30.516 31.823 -0.008 0.000 0.772 42 V HN 0.751 nan 8.190 nan 0.000 0.498 43 E N 0.315 120.530 120.200 0.025 0.000 2.474 43 E HA 0.079 4.429 4.350 0.000 0.000 0.195 43 E C 1.477 178.095 176.600 0.031 0.000 1.039 43 E CA -0.323 56.088 56.400 0.019 0.000 0.881 43 E CB -0.048 29.654 29.700 0.004 0.000 0.970 43 E HN 0.541 nan 8.360 nan 0.000 0.486 44 R N 1.036 121.575 120.500 0.066 0.000 2.893 44 R HA 0.151 4.491 4.340 0.000 0.000 0.317 44 R C 1.077 177.394 176.300 0.029 0.000 1.239 44 R CA 0.338 56.474 56.100 0.060 0.000 1.128 44 R CB 0.334 30.706 30.300 0.119 0.000 1.377 44 R HN 0.338 nan 8.270 nan 0.000 0.583 45 G N 0.900 109.717 108.800 0.028 0.000 5.262 45 G HA2 -0.396 3.564 3.960 0.000 0.000 0.236 45 G HA3 -0.396 3.564 3.960 0.000 0.000 0.236 45 G C 1.235 176.110 174.900 -0.042 0.000 1.068 45 G CA 1.434 46.538 45.100 0.007 0.000 0.532 45 G HN 0.567 nan 8.290 nan 0.000 0.918 46 G N -0.453 108.243 108.800 -0.174 0.000 2.408 46 G HA2 0.060 4.020 3.960 0.000 0.000 0.217 46 G HA3 0.060 4.020 3.960 0.000 0.000 0.217 46 G C 0.618 175.351 174.900 -0.278 0.000 1.150 46 G CA 0.487 45.409 45.100 -0.297 0.000 0.776 46 G HN 0.460 nan 8.290 nan 0.000 0.542 47 Y N 0.446 120.750 120.300 0.007 0.000 2.526 47 Y HA 0.414 4.964 4.550 -0.000 0.000 0.330 47 Y C 1.389 177.289 175.900 0.000 0.000 1.156 47 Y CA -0.212 57.893 58.100 0.008 0.000 1.419 47 Y CB 1.174 39.639 38.460 0.009 0.000 1.250 47 Y HN 0.099 nan 8.280 nan 0.000 0.540 48 A N 3.553 126.457 122.820 0.139 0.000 1.901 48 A HA 0.166 4.486 4.320 0.000 0.000 0.210 48 A C 0.262 177.890 177.584 0.073 0.000 1.208 48 A CA 0.331 52.414 52.037 0.078 0.000 0.644 48 A CB -0.065 18.963 19.000 0.047 0.000 0.863 48 A HN 0.677 nan 8.150 nan 0.000 0.454 49 L N 0.516 121.786 121.223 0.077 0.000 2.334 49 L HA 0.625 4.965 4.340 0.000 0.000 0.276 49 L C -1.498 175.389 176.870 0.027 0.000 1.014 49 L CA -0.684 54.180 54.840 0.040 0.000 0.815 49 L CB 2.252 44.325 42.059 0.023 0.000 1.268 49 L HN 0.046 nan 8.230 nan 0.000 0.428 50 V N 4.168 124.075 119.914 -0.012 0.000 2.483 50 V HA 0.683 4.803 4.120 0.000 0.000 0.297 50 V C -0.009 176.050 176.094 -0.058 0.000 1.027 50 V CA -0.613 61.653 62.300 -0.058 0.000 0.855 50 V CB 1.332 33.097 31.823 -0.098 0.000 0.995 50 V HN 0.866 nan 8.190 nan 0.000 0.424 51 A N 4.945 127.719 122.820 -0.077 0.000 2.274 51 A HA 0.855 5.175 4.320 0.000 0.000 0.309 51 A C -0.551 176.983 177.584 -0.084 0.000 1.226 51 A CA -0.390 51.599 52.037 -0.080 0.000 0.853 51 A CB 0.939 19.870 19.000 -0.115 0.000 1.146 51 A HN 0.744 nan 8.150 nan 0.000 0.518 52 V N 2.426 122.307 119.914 -0.055 0.000 2.876 52 V HA 0.276 4.396 4.120 0.000 0.000 0.312 52 V C -0.351 175.731 176.094 -0.020 0.000 1.085 52 V CA -0.948 61.327 62.300 -0.041 0.000 0.945 52 V CB 2.047 33.849 31.823 -0.036 0.000 1.017 52 V HN 0.969 nan 8.190 nan 0.000 0.428 53 D N 2.382 122.779 120.400 -0.004 0.000 2.417 53 D HA 0.003 4.644 4.640 0.000 0.000 0.250 53 D C 1.169 177.473 176.300 0.007 0.000 1.166 53 D CA 0.298 54.306 54.000 0.013 0.000 0.881 53 D CB 1.365 42.183 40.800 0.029 0.000 1.164 53 D HN 0.829 nan 8.370 nan 0.000 0.467 54 E N 3.205 123.410 120.200 0.008 0.000 2.208 54 E HA -0.304 4.046 4.350 0.000 0.000 0.202 54 E C 1.451 178.054 176.600 0.005 0.000 1.014 54 E CA 1.435 57.837 56.400 0.005 0.000 0.819 54 E CB 0.089 29.793 29.700 0.007 0.000 0.735 54 E HN 0.601 nan 8.360 nan 0.000 0.469 55 A N 0.692 123.517 122.820 0.009 0.000 1.930 55 A HA -0.073 4.247 4.320 0.000 0.000 0.217 55 A C 1.996 179.583 177.584 0.005 0.000 1.175 55 A CA 0.863 52.904 52.037 0.008 0.000 0.627 55 A CB -0.304 18.703 19.000 0.012 0.000 0.815 55 A HN 0.290 nan 8.150 nan 0.000 0.443 56 L N -1.033 120.193 121.223 0.005 0.000 2.672 56 L HA 0.321 4.661 4.340 0.000 0.000 0.236 56 L C -0.180 176.686 176.870 -0.006 0.000 1.186 56 L CA 0.010 54.850 54.840 0.000 0.000 0.977 56 L CB 0.067 42.127 42.059 0.002 0.000 1.203 56 L HN 0.269 nan 8.230 nan 0.000 0.448 57 L N 0.225 121.444 121.223 -0.006 0.000 2.409 57 L HA 0.311 4.651 4.340 0.000 0.000 0.262 57 L C -1.956 174.910 176.870 -0.007 0.000 1.346 57 L CA -0.545 54.289 54.840 -0.010 0.000 0.848 57 L CB 1.059 43.109 42.059 -0.014 0.000 1.006 57 L HN -0.233 nan 8.230 nan 0.000 0.505 58 P HA 0.043 nan 4.420 nan 0.000 0.223 58 P C -0.185 177.112 177.300 -0.004 0.000 1.151 58 P CA 0.710 63.808 63.100 -0.004 0.000 0.787 58 P CB 0.337 32.036 31.700 -0.003 0.000 0.788 59 D N -0.481 119.915 120.400 -0.006 0.000 2.330 59 D HA 0.150 4.790 4.640 0.000 0.000 0.249 59 D C -1.863 174.432 176.300 -0.009 0.000 1.306 59 D CA -2.051 51.945 54.000 -0.007 0.000 0.956 59 D CB 1.157 41.953 40.800 -0.006 0.000 1.261 59 D HN -0.088 nan 8.370 nan 0.000 0.544 60 P HA -0.102 nan 4.420 nan 0.000 0.222 60 P C 0.725 178.019 177.300 -0.010 0.000 1.147 60 P CA 0.848 63.941 63.100 -0.011 0.000 0.790 60 P CB 0.860 32.553 31.700 -0.010 0.000 0.780 61 E N 0.316 120.511 120.200 -0.008 0.000 2.015 61 E HA -0.164 4.186 4.350 0.000 0.000 0.191 61 E C 2.259 178.854 176.600 -0.008 0.000 0.991 61 E CA 1.100 57.496 56.400 -0.007 0.000 0.802 61 E CB -0.774 28.923 29.700 -0.005 0.000 0.759 61 E HN 0.032 nan 8.360 nan 0.000 0.447 62 R N 0.900 121.396 120.500 -0.008 0.000 2.189 62 R HA 0.077 4.417 4.340 0.000 0.000 0.223 62 R C 1.819 178.112 176.300 -0.011 0.000 1.092 62 R CA 1.323 57.418 56.100 -0.008 0.000 0.989 62 R CB -0.596 29.700 30.300 -0.007 0.000 0.876 62 R HN 0.192 nan 8.270 nan 0.000 0.457 63 A N -0.224 122.588 122.820 -0.013 0.000 1.930 63 A HA -0.034 4.286 4.320 0.000 0.000 0.217 63 A C 2.202 179.775 177.584 -0.017 0.000 1.175 63 A CA 1.409 53.436 52.037 -0.017 0.000 0.627 63 A CB -0.587 18.401 19.000 -0.020 0.000 0.815 63 A HN 0.149 nan 8.150 nan 0.000 0.443 64 V N 0.572 120.478 119.914 -0.015 0.000 2.231 64 V HA -0.368 3.752 4.120 0.000 0.000 0.250 64 V C 2.630 178.717 176.094 -0.011 0.000 1.058 64 V CA 2.621 64.914 62.300 -0.013 0.000 1.022 64 V CB -0.883 30.934 31.823 -0.009 0.000 0.640 64 V HN 0.866 nan 8.190 nan 0.000 0.445 65 E N 0.132 120.326 120.200 -0.009 0.000 2.072 65 E HA -0.253 4.097 4.350 0.000 0.000 0.191 65 E C 2.391 178.985 176.600 -0.009 0.000 0.985 65 E CA 1.289 57.684 56.400 -0.008 0.000 0.801 65 E CB -0.188 29.508 29.700 -0.007 0.000 0.750 65 E HN 0.511 nan 8.360 nan 0.000 0.452 66 R N 0.140 120.634 120.500 -0.011 0.000 2.096 66 R HA -0.155 4.185 4.340 0.000 0.000 0.240 66 R C 2.592 178.884 176.300 -0.014 0.000 1.139 66 R CA 1.838 57.931 56.100 -0.012 0.000 0.952 66 R CB -0.362 29.929 30.300 -0.014 0.000 0.854 66 R HN 0.290 nan 8.270 nan 0.000 0.436 67 L N -0.176 121.038 121.223 -0.015 0.000 2.156 67 L HA -0.143 4.197 4.340 0.000 0.000 0.208 67 L C 2.489 179.351 176.870 -0.012 0.000 1.095 67 L CA 1.017 55.847 54.840 -0.016 0.000 0.770 67 L CB -0.210 41.837 42.059 -0.019 0.000 0.914 67 L HN 0.265 nan 8.230 nan 0.000 0.439 68 M N -0.685 118.909 119.600 -0.010 0.000 2.059 68 M HA -0.217 4.264 4.480 0.000 0.000 0.259 68 M C 2.115 178.410 176.300 -0.008 0.000 1.072 68 M CA 1.737 57.033 55.300 -0.008 0.000 1.117 68 M CB -0.419 32.177 32.600 -0.006 0.000 1.320 68 M HN 0.100 nan 8.290 nan 0.000 0.408 69 R N 0.194 120.689 120.500 -0.008 0.000 2.377 69 R HA -0.057 4.283 4.340 0.000 0.000 0.207 69 R C 1.802 178.096 176.300 -0.010 0.000 1.075 69 R CA 0.629 56.724 56.100 -0.008 0.000 1.035 69 R CB -0.527 29.769 30.300 -0.007 0.000 0.857 69 R HN 0.473 nan 8.270 nan 0.000 0.475 70 G N 0.075 108.868 108.800 -0.011 0.000 2.796 70 G HA2 -0.061 3.899 3.960 0.000 0.000 0.210 70 G HA3 -0.061 3.899 3.960 0.000 0.000 0.210 70 G C 0.472 175.364 174.900 -0.012 0.000 1.146 70 G CA -0.491 44.602 45.100 -0.012 0.000 0.779 70 G HN 0.119 nan 8.290 nan 0.000 0.535 71 R N 1.485 121.979 120.500 -0.011 0.000 2.458 71 R HA 0.073 4.413 4.340 0.000 0.000 0.303 71 R C -0.908 175.384 176.300 -0.013 0.000 1.013 71 R CA -0.287 55.806 56.100 -0.011 0.000 1.026 71 R CB 0.215 30.509 30.300 -0.009 0.000 0.948 71 R HN 0.036 nan 8.270 nan 0.000 0.417 72 D N 4.358 124.748 120.400 -0.015 0.000 2.401 72 D HA 0.083 4.723 4.640 0.000 0.000 0.254 72 D C -0.210 176.078 176.300 -0.020 0.000 1.192 72 D CA 0.427 54.415 54.000 -0.020 0.000 0.885 72 D CB 0.615 41.402 40.800 -0.021 0.000 1.147 72 D HN 0.278 nan 8.370 nan 0.000 0.478 73 L N 3.994 125.203 121.223 -0.023 0.000 2.329 73 L HA 0.413 4.753 4.340 0.000 0.000 0.279 73 L C -1.748 175.104 176.870 -0.030 0.000 1.014 73 L CA -1.888 52.939 54.840 -0.022 0.000 0.814 73 L CB 1.312 43.359 42.059 -0.019 0.000 1.257 73 L HN 0.188 nan 8.230 nan 0.000 0.424 74 P HA 0.049 nan 4.420 nan 0.000 0.268 74 P C -0.533 176.746 177.300 -0.034 0.000 1.208 74 P CA -0.413 62.668 63.100 -0.032 0.000 0.777 74 P CB 0.471 32.158 31.700 -0.021 0.000 0.875 75 V N 2.876 122.763 119.914 -0.044 0.000 2.529 75 V HA -0.024 4.096 4.120 0.000 0.000 0.292 75 V C 0.486 176.570 176.094 -0.017 0.000 1.028 75 V CA -0.058 62.221 62.300 -0.035 0.000 1.074 75 V CB 0.391 32.184 31.823 -0.049 0.000 0.958 75 V HN 0.364 nan 8.190 nan 0.000 0.481 76 L N 7.099 128.317 121.223 -0.009 0.000 2.257 76 L HA 0.556 4.896 4.340 0.000 0.000 0.290 76 L C -0.625 176.247 176.870 0.004 0.000 1.044 76 L CA -0.065 54.774 54.840 -0.002 0.000 0.810 76 L CB 1.191 43.249 42.059 -0.001 0.000 1.193 76 L HN 0.613 nan 8.230 nan 0.000 0.425 77 L N 8.189 129.416 121.223 0.007 0.000 2.337 77 L HA 0.651 4.991 4.340 0.000 0.000 0.269 77 L C -2.197 174.679 176.870 0.010 0.000 1.018 77 L CA -1.347 53.499 54.840 0.010 0.000 0.876 77 L CB 0.607 42.674 42.059 0.013 0.000 1.236 77 L HN 0.529 nan 8.230 nan 0.000 0.436 78 P HA 0.360 nan 4.420 nan 0.000 0.271 78 P C -1.089 176.216 177.300 0.009 0.000 1.218 78 P CA -0.177 62.928 63.100 0.008 0.000 0.780 78 P CB 0.965 32.668 31.700 0.006 0.000 0.901 79 I N 0.931 121.507 120.570 0.010 0.000 2.569 79 I HA 0.391 4.561 4.170 0.000 0.000 0.290 79 I C 0.002 176.123 176.117 0.008 0.000 1.088 79 I CA -1.240 60.068 61.300 0.012 0.000 1.047 79 I CB 1.650 39.663 38.000 0.021 0.000 1.237 79 I HN 0.372 nan 8.210 nan 0.000 0.421 80 A N 3.703 126.527 122.820 0.007 0.000 2.366 80 A HA 0.605 4.925 4.320 0.000 0.000 0.272 80 A C 0.938 178.522 177.584 0.001 0.000 1.135 80 A CA 0.401 52.439 52.037 0.002 0.000 0.804 80 A CB 0.255 19.256 19.000 0.003 0.000 1.064 80 A HN 1.498 nan 8.150 nan 0.000 0.499 81 G N 1.716 110.506 108.800 -0.016 0.000 2.298 81 G HA2 -0.201 3.759 3.960 0.000 0.000 0.287 81 G HA3 -0.201 3.759 3.960 0.000 0.000 0.287 81 G C 0.567 175.428 174.900 -0.066 0.000 1.075 81 G CA 0.341 45.417 45.100 -0.039 0.000 0.960 81 G HN 0.843 nan 8.290 nan 0.000 0.502 82 L N -0.427 120.754 121.223 -0.070 0.000 2.081 82 L HA -0.161 4.179 4.340 0.000 0.000 0.212 82 L C 3.045 179.722 176.870 -0.322 0.000 1.080 82 L CA 2.473 57.245 54.840 -0.113 0.000 0.754 82 L CB -0.246 41.776 42.059 -0.063 0.000 0.893 82 L HN 0.728 nan 8.230 nan 0.000 0.433 83 K N -1.039 119.166 120.400 -0.325 0.000 2.280 83 K HA -0.186 4.134 4.320 0.000 0.000 0.202 83 K C 1.498 177.657 176.600 -0.736 0.000 1.047 83 K CA 1.113 57.053 56.287 -0.578 0.000 0.942 83 K CB -0.172 32.192 32.500 -0.226 0.000 0.739 83 K HN 0.138 nan 8.250 nan 0.000 0.457 84 E N 1.451 121.366 120.200 -0.475 0.000 2.265 84 E HA -0.111 4.239 4.350 0.000 0.000 0.196 84 E C 1.976 178.138 176.600 -0.730 0.000 0.996 84 E CA 1.225 57.371 56.400 -0.423 0.000 0.832 84 E CB -0.457 29.112 29.700 -0.219 0.000 0.756 84 E HN 0.530 nan 8.360 nan 0.000 0.491 85 A N 0.085 122.283 122.820 -1.037 0.000 2.131 85 A HA -0.141 4.179 4.320 0.000 0.000 0.220 85 A C 1.500 178.706 177.584 -0.630 0.000 1.158 85 A CA 0.851 52.153 52.037 -1.225 0.000 0.665 85 A CB -0.854 17.682 19.000 -0.773 0.000 0.795 85 A HN 0.310 nan 8.150 nan 0.000 0.460 86 F N -1.068 118.703 119.950 -0.298 0.000 2.693 86 F HA 0.084 4.611 4.527 0.000 0.000 0.303 86 F C 2.022 177.701 175.800 -0.201 0.000 1.097 86 F CA -0.434 57.440 58.000 -0.210 0.000 1.330 86 F CB 0.180 39.090 39.000 -0.151 0.000 1.067 86 F HN 0.093 nan 8.300 nan 0.000 0.565 87 Q N 1.338 121.063 119.800 -0.124 0.000 2.119 87 Q HA 0.023 4.363 4.340 0.000 0.000 0.201 87 Q C 1.435 177.387 176.000 -0.080 0.000 0.972 87 Q CA 1.009 56.760 55.803 -0.086 0.000 0.847 87 Q CB -0.671 28.016 28.738 -0.084 0.000 0.903 87 Q HN 0.443 nan 8.270 nan 0.000 0.433 88 G N -0.622 108.134 108.800 -0.073 0.000 2.557 88 G HA2 0.283 4.243 3.960 0.000 0.000 0.302 88 G HA3 0.283 4.243 3.960 0.000 0.000 0.302 88 G C -0.724 174.126 174.900 -0.083 0.000 1.311 88 G CA -0.548 44.549 45.100 -0.004 0.000 1.030 88 G HN 0.222 nan 8.290 nan 0.000 0.509 89 H N -1.011 118.083 119.070 0.041 0.000 2.568 89 H HA 0.322 4.878 4.556 0.000 0.000 0.302 89 H C -0.700 174.659 175.328 0.053 0.000 1.065 89 H CA -0.119 55.954 56.048 0.042 0.000 1.140 89 H CB 0.521 30.301 29.762 0.030 0.000 1.474 89 H HN 0.282 nan 8.280 nan 0.000 0.545 90 D N -0.038 120.451 120.400 0.148 0.000 2.472 90 D HA 0.097 4.737 4.640 0.000 0.000 0.248 90 D C 0.658 177.049 176.300 0.152 0.000 1.271 90 D CA -0.158 53.924 54.000 0.137 0.000 0.888 90 D CB 0.406 41.284 40.800 0.131 0.000 1.337 90 D HN -0.032 nan 8.370 nan 0.000 0.526 91 V N 1.868 121.864 119.914 0.136 0.000 2.323 91 V HA -0.105 4.015 4.120 0.000 0.000 0.244 91 V C 2.350 178.550 176.094 0.176 0.000 1.041 91 V CA 1.284 63.678 62.300 0.156 0.000 1.025 91 V CB -0.260 31.665 31.823 0.170 0.000 0.656 91 V HN 0.536 nan 8.190 nan 0.000 0.451 92 E N 0.616 120.894 120.200 0.129 0.000 2.049 92 E HA -0.239 4.111 4.350 0.000 0.000 0.198 92 E C 2.258 178.921 176.600 0.104 0.000 1.007 92 E CA 1.780 58.243 56.400 0.104 0.000 0.809 92 E CB -0.423 29.323 29.700 0.076 0.000 0.749 92 E HN 0.590 nan 8.360 nan 0.000 0.450 93 G N -0.350 108.514 108.800 0.107 0.000 2.408 93 G HA2 -0.291 3.669 3.960 0.000 0.000 0.217 93 G HA3 -0.291 3.669 3.960 0.000 0.000 0.217 93 G C 1.398 176.352 174.900 0.090 0.000 1.150 93 G CA 0.779 45.930 45.100 0.085 0.000 0.776 93 G HN 0.383 nan 8.290 nan 0.000 0.542 94 Y N 0.880 121.195 120.300 0.026 0.000 2.081 94 Y HA -0.222 4.328 4.550 -0.000 0.000 0.280 94 Y C 2.860 178.764 175.900 0.006 0.000 1.163 94 Y CA 2.081 60.189 58.100 0.012 0.000 1.135 94 Y CB -0.010 38.453 38.460 0.006 0.000 0.970 94 Y HN 0.076 nan 8.280 nan 0.000 0.498 95 M N -0.112 119.601 119.600 0.189 0.000 2.117 95 M HA -0.206 4.274 4.480 0.000 0.000 0.262 95 M C 2.288 178.589 176.300 0.002 0.000 1.065 95 M CA 1.566 56.923 55.300 0.095 0.000 1.114 95 M CB -1.214 31.465 32.600 0.131 0.000 1.361 95 M HN 0.294 nan 8.290 nan 0.000 0.408 96 R N 0.186 120.693 120.500 0.012 0.000 2.081 96 R HA -0.140 4.200 4.340 0.000 0.000 0.235 96 R C 1.992 178.273 176.300 -0.031 0.000 1.131 96 R CA 1.147 57.249 56.100 0.004 0.000 0.960 96 R CB 0.107 30.418 30.300 0.018 0.000 0.856 96 R HN 0.336 nan 8.270 nan 0.000 0.436 97 E N 0.728 120.883 120.200 -0.075 0.000 2.028 97 E HA -0.181 4.169 4.350 0.000 0.000 0.191 97 E C 1.973 178.482 176.600 -0.152 0.000 0.988 97 E CA 0.602 56.934 56.400 -0.115 0.000 0.799 97 E CB -0.517 29.091 29.700 -0.154 0.000 0.755 97 E HN 0.146 nan 8.360 nan 0.000 0.447 98 L N 0.995 122.073 121.223 -0.242 0.000 2.051 98 L HA -0.192 4.148 4.340 0.000 0.000 0.214 98 L C 2.306 179.127 176.870 -0.081 0.000 1.076 98 L CA 1.355 56.077 54.840 -0.196 0.000 0.758 98 L CB -0.548 41.381 42.059 -0.216 0.000 0.890 98 L HN -0.063 nan 8.230 nan 0.000 0.433 99 V N -0.485 119.401 119.914 -0.046 0.000 2.358 99 V HA -0.245 3.875 4.120 0.000 0.000 0.246 99 V C 2.743 178.844 176.094 0.010 0.000 1.047 99 V CA 1.981 64.281 62.300 -0.001 0.000 1.035 99 V CB -0.698 31.136 31.823 0.019 0.000 0.658 99 V HN 0.502 nan 8.190 nan 0.000 0.452 100 R N 0.300 120.797 120.500 -0.006 0.000 2.066 100 R HA -0.149 4.191 4.340 0.000 0.000 0.232 100 R C 2.411 178.697 176.300 -0.023 0.000 1.131 100 R CA 1.560 57.657 56.100 -0.005 0.000 0.955 100 R CB -0.149 30.141 30.300 -0.017 0.000 0.851 100 R HN 0.470 nan 8.270 nan 0.000 0.432 101 K N -0.569 119.806 120.400 -0.042 0.000 2.009 101 K HA -0.122 4.198 4.320 0.000 0.000 0.210 101 K C 2.097 178.681 176.600 -0.028 0.000 1.049 101 K CA 2.303 58.563 56.287 -0.044 0.000 0.929 101 K CB -0.233 32.229 32.500 -0.063 0.000 0.714 101 K HN 0.233 nan 8.250 nan 0.000 0.440 102 T N 1.209 115.751 114.554 -0.021 0.000 2.701 102 T HA -0.043 4.307 4.350 0.000 0.000 0.263 102 T C 1.726 176.435 174.700 0.014 0.000 1.040 102 T CA 0.918 63.015 62.100 -0.005 0.000 1.147 102 T CB 0.080 68.947 68.868 -0.002 0.000 0.865 102 T HN 0.069 nan 8.240 nan 0.000 0.426 103 I N -0.201 120.391 120.570 0.037 0.000 4.181 103 I HA 0.244 4.414 4.170 0.000 0.000 0.331 103 I C 2.136 178.301 176.117 0.079 0.000 1.312 103 I CA 0.817 62.169 61.300 0.087 0.000 1.146 103 I CB -0.384 37.694 38.000 0.129 0.000 1.074 103 I HN 0.534 nan 8.210 nan 0.000 0.402 104 G N 1.548 110.355 108.800 0.013 0.000 2.396 104 G HA2 -0.323 3.637 3.960 0.000 0.000 0.242 104 G HA3 -0.323 3.637 3.960 0.000 0.000 0.242 104 G C 0.399 175.227 174.900 -0.120 0.000 1.069 104 G CA -0.205 44.845 45.100 -0.084 0.000 0.633 104 G HN 0.260 nan 8.290 nan 0.000 0.517 105 F N 2.464 122.407 119.950 -0.013 0.000 2.506 105 F HA 0.409 4.936 4.527 -0.000 0.000 0.371 105 F C 0.759 176.552 175.800 -0.012 0.000 1.078 105 F CA 0.002 57.995 58.000 -0.010 0.000 1.195 105 F CB 0.914 39.909 39.000 -0.008 0.000 1.099 105 F HN 0.071 nan 8.300 nan 0.000 0.548 106 D N 6.085 126.569 120.400 0.140 0.000 2.435 106 D HA 0.031 4.671 4.640 0.000 0.000 0.230 106 D C 0.096 176.451 176.300 0.092 0.000 1.215 106 D CA -0.153 53.897 54.000 0.084 0.000 0.947 106 D CB -0.004 40.821 40.800 0.042 0.000 1.048 106 D HN 0.438 nan 8.370 nan 0.000 0.512 107 I N 2.844 123.462 120.570 0.080 0.000 2.775 107 I HA -0.063 4.107 4.170 0.000 0.000 0.290 107 I C 0.349 176.489 176.117 0.038 0.000 1.203 107 I CA 0.076 61.408 61.300 0.052 0.000 1.433 107 I CB 0.336 38.357 38.000 0.035 0.000 1.354 107 I HN 0.175 nan 8.210 nan 0.000 0.579 108 K N 8.431 128.849 120.400 0.031 0.000 2.183 108 K HA 0.320 4.640 4.320 0.000 0.000 0.272 108 K C -0.466 176.147 176.600 0.021 0.000 1.113 108 K CA -0.259 56.044 56.287 0.025 0.000 0.949 108 K CB 0.411 32.924 32.500 0.022 0.000 1.365 108 K HN 0.575 nan 8.250 nan 0.000 0.420 109 L N 0.000 121.238 121.223 0.024 0.000 2.949 109 L HA 0.000 4.340 4.340 0.000 0.000 0.249 109 L CA 0.000 54.855 54.840 0.025 0.000 0.813 109 L CB 0.000 42.078 42.059 0.032 0.000 0.961 109 L HN 0.000 nan 8.230 nan 0.000 0.502