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 2h0e_1_A DATA FIRST_RESID 9 DATA SEQUENCE GKLTTHILDL TCGKPAANVK IGLKRLGESI XKEVYTNNDG RVDVPLLAGE DATA SEQUENCE ELXSGEYVXE FHAGDYFASK NXXAADQPFL TIVTVRFQLA DPDAHYHIPL DATA SEQUENCE LLSPFGYQVY RGS 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 9 G HA2 0.000 nan 3.960 nan 0.000 0.244 9 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 9 G C 0.000 174.793 174.900 -0.178 0.000 0.946 9 G CA 0.000 45.082 45.100 -0.030 0.000 0.502 10 K N -0.337 119.904 120.400 -0.264 0.000 2.542 10 K HA 0.625 4.946 4.320 0.000 0.000 0.259 10 K C -2.154 174.383 176.600 -0.105 0.000 0.932 10 K CA -0.870 55.243 56.287 -0.290 0.000 0.820 10 K CB 2.514 34.650 32.500 -0.607 0.000 1.345 10 K HN 0.678 nan 8.250 nan 0.000 0.432 11 L N 3.064 124.236 121.223 -0.084 0.000 2.376 11 L HA 0.577 4.917 4.340 0.000 0.000 0.275 11 L C -1.069 175.764 176.870 -0.063 0.000 0.987 11 L CA 0.182 54.997 54.840 -0.041 0.000 0.828 11 L CB 1.743 43.741 42.059 -0.103 0.000 1.249 11 L HN 0.801 nan 8.230 nan 0.000 0.409 12 T N 0.558 115.095 114.554 -0.027 0.000 2.887 12 T HA 0.870 5.220 4.350 0.000 0.000 0.292 12 T C -0.386 174.419 174.700 0.176 0.000 1.087 12 T CA -0.457 61.639 62.100 -0.007 0.000 1.009 12 T CB 1.958 70.721 68.868 -0.175 0.000 1.203 12 T HN 0.743 nan 8.240 nan 0.000 0.518 13 T N -0.206 114.481 114.554 0.222 0.000 2.792 13 T HA 0.631 4.982 4.350 0.000 0.000 0.303 13 T C -2.273 172.639 174.700 0.354 0.000 1.310 13 T CA -0.579 61.687 62.100 0.278 0.000 1.007 13 T CB 1.445 70.433 68.868 0.200 0.000 1.335 13 T HN 1.364 nan 8.240 nan 0.000 0.504 14 H N 0.946 120.059 119.070 0.071 0.000 3.121 14 H HA 0.467 5.023 4.556 0.000 0.000 0.337 14 H C -2.114 173.191 175.328 -0.039 0.000 1.198 14 H CA -0.893 55.184 56.048 0.048 0.000 1.274 14 H CB 0.191 30.012 29.762 0.098 0.000 1.954 14 H HN 0.651 nan 8.280 nan 0.000 0.531 15 I N 3.358 123.797 120.570 -0.219 0.000 2.378 15 I HA 0.260 4.430 4.170 0.000 0.000 0.291 15 I C -0.563 175.389 176.117 -0.274 0.000 0.992 15 I CA -0.961 60.147 61.300 -0.320 0.000 1.154 15 I CB 1.800 39.645 38.000 -0.259 0.000 1.315 15 I HN 0.240 nan 8.210 nan 0.000 0.448 16 L N 4.981 126.048 121.223 -0.261 0.000 2.322 16 L HA 0.383 4.723 4.340 0.000 0.000 0.281 16 L C -0.411 176.426 176.870 -0.055 0.000 1.014 16 L CA -0.253 54.516 54.840 -0.119 0.000 0.815 16 L CB 1.629 43.644 42.059 -0.073 0.000 1.247 16 L HN 0.562 nan 8.230 nan 0.000 0.421 17 D N 3.642 124.052 120.400 0.016 0.000 2.428 17 D HA 0.187 4.827 4.640 0.000 0.000 0.221 17 D C 1.056 177.451 176.300 0.159 0.000 1.123 17 D CA -0.247 53.840 54.000 0.145 0.000 0.869 17 D CB 0.898 41.851 40.800 0.255 0.000 1.032 17 D HN 0.431 nan 8.370 nan 0.000 0.506 18 L N 2.643 123.962 121.223 0.159 0.000 2.456 18 L HA -0.071 4.269 4.340 0.000 0.000 0.224 18 L C 1.979 178.926 176.870 0.129 0.000 1.148 18 L CA 0.572 55.484 54.840 0.120 0.000 0.825 18 L CB -0.216 41.903 42.059 0.100 0.000 0.937 18 L HN 0.366 nan 8.230 nan 0.000 0.450 19 T N -0.869 113.796 114.554 0.184 0.000 2.951 19 T HA -0.118 4.232 4.350 0.000 0.000 0.268 19 T C 1.588 176.364 174.700 0.126 0.000 1.073 19 T CA 1.484 63.676 62.100 0.153 0.000 1.134 19 T CB -0.097 68.890 68.868 0.199 0.000 0.884 19 T HN 0.704 nan 8.240 nan 0.000 0.479 20 C N -1.137 118.246 119.300 0.138 0.000 3.882 20 C HA 0.713 5.173 4.460 0.000 0.000 0.340 20 C C 1.852 176.896 174.990 0.088 0.000 1.563 20 C CA -0.189 58.893 59.018 0.106 0.000 1.870 20 C CB -0.310 27.500 27.740 0.116 0.000 2.795 20 C HN 0.537 nan 8.230 nan 0.000 0.692 21 G N 1.692 110.546 108.800 0.090 0.000 2.148 21 G HA2 -0.162 3.798 3.960 0.000 0.000 0.254 21 G HA3 -0.162 3.798 3.960 0.000 0.000 0.254 21 G C -0.231 174.711 174.900 0.070 0.000 0.981 21 G CA 0.647 45.790 45.100 0.071 0.000 0.670 21 G HN 0.586 nan 8.290 nan 0.000 0.528 22 K N -0.008 120.442 120.400 0.083 0.000 2.221 22 K HA 0.595 4.915 4.320 0.000 0.000 0.243 22 K C -2.635 174.005 176.600 0.066 0.000 0.968 22 K CA -2.234 54.099 56.287 0.077 0.000 0.846 22 K CB 1.555 34.107 32.500 0.086 0.000 1.141 22 K HN -0.036 nan 8.250 nan 0.000 0.434 23 P HA 0.083 nan 4.420 nan 0.000 0.272 23 P C -1.019 176.269 177.300 -0.020 0.000 1.223 23 P CA -0.238 62.874 63.100 0.020 0.000 0.784 23 P CB 0.496 32.227 31.700 0.052 0.000 0.923 24 A N 2.248 124.978 122.820 -0.151 0.000 2.343 24 A HA 0.562 4.882 4.320 0.000 0.000 0.305 24 A C 0.283 177.717 177.584 -0.250 0.000 1.308 24 A CA -0.277 51.527 52.037 -0.389 0.000 0.949 24 A CB -0.640 17.834 19.000 -0.877 0.000 1.148 24 A HN 0.544 nan 8.150 nan 0.000 0.545 25 A N 3.027 125.811 122.820 -0.060 0.000 2.310 25 A HA 0.601 4.921 4.320 0.000 0.000 0.299 25 A C 0.846 178.465 177.584 0.059 0.000 1.147 25 A CA -0.098 51.949 52.037 0.018 0.000 0.818 25 A CB -0.155 18.885 19.000 0.066 0.000 1.096 25 A HN 1.217 nan 8.150 nan 0.000 0.495 26 N N -0.239 118.503 118.700 0.070 0.000 2.776 26 N HA -0.138 4.602 4.740 0.000 0.000 0.250 26 N C -0.539 175.073 175.510 0.171 0.000 1.112 26 N CA 0.352 53.484 53.050 0.136 0.000 0.733 26 N CB -0.868 37.691 38.487 0.120 0.000 1.097 26 N HN 0.465 nan 8.380 nan 0.000 0.558 27 V N 1.320 121.262 119.914 0.048 0.000 2.498 27 V HA 0.146 4.267 4.120 0.000 0.000 0.279 27 V C 0.814 176.891 176.094 -0.028 0.000 1.048 27 V CA -0.069 62.232 62.300 0.002 0.000 0.967 27 V CB 1.576 33.308 31.823 -0.151 0.000 0.988 27 V HN 0.087 nan 8.190 nan 0.000 0.473 28 K N 4.849 125.184 120.400 -0.108 0.000 2.249 28 K HA 0.515 4.835 4.320 0.000 0.000 0.280 28 K C -0.988 175.498 176.600 -0.190 0.000 1.033 28 K CA -0.285 55.717 56.287 -0.475 0.000 0.946 28 K CB 0.600 32.628 32.500 -0.787 0.000 1.005 28 K HN 0.593 nan 8.250 nan 0.000 0.469 29 I N 2.309 122.700 120.570 -0.298 0.000 2.498 29 I HA 0.306 4.477 4.170 0.000 0.000 0.290 29 I C 0.239 176.204 176.117 -0.252 0.000 1.032 29 I CA -0.962 60.166 61.300 -0.287 0.000 1.073 29 I CB 2.191 39.977 38.000 -0.357 0.000 1.251 29 I HN 0.656 nan 8.210 nan 0.000 0.426 30 G N 6.282 114.957 108.800 -0.210 0.000 2.416 30 G HA2 0.693 4.653 3.960 0.000 0.000 0.329 30 G HA3 0.693 4.653 3.960 0.000 0.000 0.329 30 G C -1.321 173.486 174.900 -0.154 0.000 1.173 30 G CA -0.461 44.557 45.100 -0.138 0.000 0.929 30 G HN 0.452 nan 8.290 nan 0.000 0.475 31 L N 1.159 122.325 121.223 -0.095 0.000 2.341 31 L HA 0.875 5.215 4.340 0.000 0.000 0.267 31 L C -0.709 176.155 176.870 -0.009 0.000 1.009 31 L CA -0.958 53.853 54.840 -0.047 0.000 0.819 31 L CB 2.272 44.312 42.059 -0.032 0.000 1.323 31 L HN 0.826 nan 8.230 nan 0.000 0.425 32 K N 2.768 123.186 120.400 0.030 0.000 2.598 32 K HA 0.422 4.743 4.320 0.000 0.000 0.271 32 K C -1.616 174.973 176.600 -0.018 0.000 0.947 32 K CA -0.975 55.316 56.287 0.007 0.000 0.854 32 K CB 1.479 33.956 32.500 -0.038 0.000 1.401 32 K HN 0.508 nan 8.250 nan 0.000 0.415 33 R N 1.524 121.963 120.500 -0.103 0.000 2.641 33 R HA 0.182 4.522 4.340 0.000 0.000 0.269 33 R C 0.190 176.336 176.300 -0.257 0.000 1.074 33 R CA -0.898 55.005 56.100 -0.329 0.000 1.133 33 R CB 0.421 30.526 30.300 -0.326 0.000 1.029 33 R HN 0.489 nan 8.270 nan 0.000 0.488 34 L N 2.569 123.601 121.223 -0.318 0.000 2.559 34 L HA -0.052 4.288 4.340 0.000 0.000 0.274 34 L C 1.186 177.960 176.870 -0.159 0.000 1.205 34 L CA 2.153 56.865 54.840 -0.214 0.000 0.907 34 L CB 0.132 42.059 42.059 -0.220 0.000 1.153 34 L HN 1.029 nan 8.230 nan 0.000 0.490 35 G N 4.137 112.867 108.800 -0.115 0.000 2.358 35 G HA2 -0.254 3.706 3.960 0.000 0.000 0.224 35 G HA3 -0.254 3.706 3.960 0.000 0.000 0.224 35 G C 0.521 175.374 174.900 -0.078 0.000 1.073 35 G CA 0.267 45.313 45.100 -0.089 0.000 0.635 35 G HN 0.592 nan 8.290 nan 0.000 0.509 36 E N 0.996 121.143 120.200 -0.090 0.000 2.385 36 E HA 0.598 4.948 4.350 0.000 0.000 0.254 36 E C 0.887 177.451 176.600 -0.059 0.000 1.228 36 E CA 0.153 56.511 56.400 -0.071 0.000 0.956 36 E CB 0.772 30.426 29.700 -0.076 0.000 1.116 36 E HN 0.549 nan 8.360 nan 0.000 0.507 37 S N -0.023 115.650 115.700 -0.045 0.000 2.738 37 S HA 0.378 4.848 4.470 0.000 0.000 0.284 37 S C 0.361 174.942 174.600 -0.033 0.000 1.146 37 S CA -0.846 57.332 58.200 -0.036 0.000 0.997 37 S CB 0.621 63.805 63.200 -0.027 0.000 1.081 37 S HN 0.320 nan 8.310 nan 0.000 0.553 41 E N 1.616 121.775 120.200 -0.069 0.000 2.260 41 E HA 0.472 4.823 4.350 0.000 0.000 0.266 41 E C -1.371 175.147 176.600 -0.136 0.000 0.887 41 E CA -0.773 55.547 56.400 -0.133 0.000 0.777 41 E CB 2.502 32.133 29.700 -0.117 0.000 1.205 41 E HN 0.179 nan 8.360 nan 0.000 0.414 42 V N 2.608 122.381 119.914 -0.235 0.000 3.102 42 V HA 0.495 4.615 4.120 0.000 0.000 0.312 42 V C -1.405 174.492 176.094 -0.329 0.000 1.135 42 V CA -0.892 61.321 62.300 -0.146 0.000 1.022 42 V CB 1.675 33.453 31.823 -0.076 0.000 1.056 42 V HN 0.559 nan 8.190 nan 0.000 0.436 43 Y N 0.255 120.531 120.300 -0.039 0.000 2.361 43 Y HA 0.515 5.065 4.550 0.000 0.000 0.337 43 Y C 0.776 176.664 175.900 -0.021 0.000 0.965 43 Y CA -0.849 57.230 58.100 -0.034 0.000 1.091 43 Y CB 1.903 40.343 38.460 -0.033 0.000 1.182 43 Y HN 0.759 nan 8.280 nan 0.000 0.450 44 T N -0.347 114.264 114.554 0.095 0.000 2.932 44 T HA 0.191 4.541 4.350 0.000 0.000 0.312 44 T C 0.354 175.094 174.700 0.067 0.000 1.071 44 T CA -0.778 61.358 62.100 0.060 0.000 1.128 44 T CB 0.491 69.370 68.868 0.019 0.000 0.984 44 T HN 0.703 nan 8.240 nan 0.000 0.549 45 N N 1.906 120.637 118.700 0.052 0.000 2.385 45 N HA 0.171 4.911 4.740 0.000 0.000 0.291 45 N C 0.823 176.357 175.510 0.040 0.000 1.298 45 N CA -0.832 52.245 53.050 0.044 0.000 0.955 45 N CB -0.151 38.357 38.487 0.036 0.000 1.096 45 N HN 0.539 nan 8.380 nan 0.000 0.543 46 N N -1.139 117.583 118.700 0.037 0.000 2.459 46 N HA -0.125 4.615 4.740 0.000 0.000 0.181 46 N C -0.058 175.477 175.510 0.043 0.000 1.046 46 N CA 0.702 53.776 53.050 0.040 0.000 0.904 46 N CB -0.237 38.271 38.487 0.036 0.000 0.964 46 N HN 0.641 nan 8.380 nan 0.000 0.444 47 D N 0.039 120.467 120.400 0.046 0.000 2.340 47 D HA 0.058 4.698 4.640 0.000 0.000 0.217 47 D C 0.546 176.894 176.300 0.080 0.000 1.081 47 D CA -0.095 53.941 54.000 0.060 0.000 0.842 47 D CB 0.176 41.008 40.800 0.055 0.000 0.934 47 D HN 0.238 nan 8.370 nan 0.000 0.511 48 G N 1.911 110.742 108.800 0.052 0.000 2.221 48 G HA2 -0.296 3.664 3.960 0.000 0.000 0.265 48 G HA3 -0.296 3.664 3.960 0.000 0.000 0.265 48 G C 0.319 175.274 174.900 0.091 0.000 1.041 48 G CA 0.506 45.627 45.100 0.035 0.000 0.807 48 G HN 0.380 nan 8.290 nan 0.000 0.502 49 R N -1.690 118.864 120.500 0.091 0.000 3.045 49 R HA 0.831 5.171 4.340 0.000 0.000 0.245 49 R C -0.330 176.006 176.300 0.059 0.000 1.333 49 R CA -0.415 55.746 56.100 0.102 0.000 1.036 49 R CB 1.653 32.009 30.300 0.093 0.000 1.340 49 R HN 0.721 nan 8.270 nan 0.000 0.488 50 V N -1.725 118.214 119.914 0.042 0.000 2.789 50 V HA 0.325 4.445 4.120 0.000 0.000 0.311 50 V C -0.164 175.933 176.094 0.006 0.000 1.073 50 V CA -0.742 61.572 62.300 0.023 0.000 0.921 50 V CB 2.026 33.856 31.823 0.013 0.000 1.009 50 V HN 0.646 nan 8.190 nan 0.000 0.426 51 D N 2.454 122.857 120.400 0.006 0.000 2.127 51 D HA -0.093 4.547 4.640 0.000 0.000 0.190 51 D C 0.825 177.115 176.300 -0.016 0.000 1.000 51 D CA 2.142 56.139 54.000 -0.004 0.000 0.839 51 D CB -0.036 40.763 40.800 -0.000 0.000 0.955 51 D HN 0.546 nan 8.370 nan 0.000 0.446 52 V N 0.932 120.836 119.914 -0.017 0.000 2.617 52 V HA 0.290 4.410 4.120 0.000 0.000 0.298 52 V C -2.093 173.979 176.094 -0.038 0.000 1.048 52 V CA -1.777 60.507 62.300 -0.027 0.000 0.964 52 V CB 1.449 33.259 31.823 -0.022 0.000 1.004 52 V HN -0.021 nan 8.190 nan 0.000 0.466 53 P HA 0.090 nan 4.420 nan 0.000 0.267 53 P C 0.537 177.800 177.300 -0.061 0.000 1.200 53 P CA -0.252 62.806 63.100 -0.069 0.000 0.772 53 P CB 0.489 32.133 31.700 -0.094 0.000 0.855 54 L N 2.317 123.502 121.223 -0.063 0.000 2.191 54 L HA -0.054 4.286 4.340 0.000 0.000 0.212 54 L C 0.779 177.600 176.870 -0.080 0.000 1.103 54 L CA 1.939 56.739 54.840 -0.067 0.000 0.769 54 L CB -0.658 41.357 42.059 -0.073 0.000 0.908 54 L HN 0.342 nan 8.230 nan 0.000 0.438 55 L N -1.942 119.224 121.223 -0.095 0.000 2.472 55 L HA 0.748 5.088 4.340 0.000 0.000 0.260 55 L C -1.014 175.802 176.870 -0.090 0.000 0.963 55 L CA -0.172 54.607 54.840 -0.103 0.000 0.829 55 L CB 1.867 43.816 42.059 -0.183 0.000 1.348 55 L HN -0.091 nan 8.230 nan 0.000 0.408 56 A N 1.598 124.378 122.820 -0.066 0.000 2.586 56 A HA 0.771 5.091 4.320 0.000 0.000 0.291 56 A C 0.113 177.677 177.584 -0.033 0.000 1.062 56 A CA 0.100 52.098 52.037 -0.064 0.000 0.666 56 A CB 0.519 19.475 19.000 -0.075 0.000 1.281 56 A HN 1.937 nan 8.150 nan 0.000 0.421 57 G N 0.575 109.360 108.800 -0.025 0.000 2.611 57 G HA2 -0.298 3.662 3.960 0.000 0.000 0.301 57 G HA3 -0.298 3.662 3.960 0.000 0.000 0.301 57 G C 0.766 175.671 174.900 0.009 0.000 1.233 57 G CA 1.075 46.172 45.100 -0.004 0.000 0.993 57 G HN 1.108 nan 8.290 nan 0.000 0.553 58 E N 0.592 120.798 120.200 0.011 0.000 2.110 58 E HA -0.091 4.259 4.350 0.000 0.000 0.193 58 E C 2.417 179.033 176.600 0.027 0.000 0.988 58 E CA 1.259 57.670 56.400 0.019 0.000 0.804 58 E CB -0.168 29.541 29.700 0.015 0.000 0.745 58 E HN 0.694 nan 8.360 nan 0.000 0.458 59 E N 0.789 121.000 120.200 0.019 0.000 2.114 59 E HA -0.172 4.179 4.350 0.000 0.000 0.199 59 E C 1.244 177.875 176.600 0.051 0.000 1.008 59 E CA 0.527 56.944 56.400 0.028 0.000 0.810 59 E CB -0.041 29.662 29.700 0.005 0.000 0.739 59 E HN 0.200 nan 8.360 nan 0.000 0.456 63 G N 1.721 110.539 108.800 0.031 0.000 2.343 63 G HA2 0.411 4.371 3.960 0.000 0.000 0.289 63 G HA3 0.411 4.371 3.960 0.000 0.000 0.289 63 G C -2.108 172.696 174.900 -0.160 0.000 1.295 63 G CA -0.868 44.168 45.100 -0.107 0.000 0.869 63 G HN 0.794 nan 8.290 nan 0.000 0.522 64 E N -0.630 119.382 120.200 -0.315 0.000 2.242 64 E HA 0.644 4.995 4.350 0.000 0.000 0.275 64 E C -1.207 175.011 176.600 -0.636 0.000 1.002 64 E CA -0.390 55.807 56.400 -0.340 0.000 0.841 64 E CB 1.724 31.277 29.700 -0.244 0.000 1.109 64 E HN 0.413 nan 8.360 nan 0.000 0.394 65 Y N -0.218 119.710 120.300 -0.621 0.000 2.665 65 Y HA 0.574 5.124 4.550 0.000 0.000 0.336 65 Y C -0.119 175.351 175.900 -0.716 0.000 1.085 65 Y CA -0.784 56.938 58.100 -0.631 0.000 1.096 65 Y CB 1.490 39.561 38.460 -0.648 0.000 1.301 65 Y HN 0.217 nan 8.280 nan 0.000 0.493 69 F N 2.233 122.055 119.950 -0.214 0.000 2.424 69 F HA 0.201 4.728 4.527 0.000 0.000 0.356 69 F C 1.212 176.873 175.800 -0.233 0.000 1.110 69 F CA -0.398 57.495 58.000 -0.179 0.000 1.161 69 F CB 0.601 39.479 39.000 -0.204 0.000 1.115 69 F HN 0.377 nan 8.300 nan 0.000 0.507 70 H N 4.195 123.267 119.070 0.003 0.000 2.998 70 H HA 0.211 4.767 4.556 0.000 0.000 0.241 70 H C 0.928 176.269 175.328 0.021 0.000 1.852 70 H CA 0.063 56.108 56.048 -0.005 0.000 1.419 70 H CB 0.437 30.181 29.762 -0.031 0.000 1.793 70 H HN 0.883 nan 8.280 nan 0.000 0.553 71 A N 2.342 125.200 122.820 0.064 0.000 1.897 71 A HA -0.071 4.249 4.320 0.000 0.000 0.215 71 A C 2.597 180.274 177.584 0.155 0.000 1.181 71 A CA 1.207 53.281 52.037 0.062 0.000 0.620 71 A CB -0.650 18.385 19.000 0.058 0.000 0.821 71 A HN 0.653 nan 8.150 nan 0.000 0.443 72 G N 0.123 109.008 108.800 0.141 0.000 2.476 72 G HA2 -0.297 3.663 3.960 0.000 0.000 0.218 72 G HA3 -0.297 3.663 3.960 0.000 0.000 0.218 72 G C 1.157 176.146 174.900 0.148 0.000 1.164 72 G CA 1.317 46.508 45.100 0.153 0.000 0.768 72 G HN 0.458 nan 8.290 nan 0.000 0.560 73 D N -0.640 119.844 120.400 0.141 0.000 2.117 73 D HA -0.115 4.525 4.640 0.000 0.000 0.197 73 D C 1.969 178.333 176.300 0.107 0.000 0.987 73 D CA 0.923 54.996 54.000 0.121 0.000 0.829 73 D CB -0.407 40.471 40.800 0.130 0.000 0.961 73 D HN 0.386 nan 8.370 nan 0.000 0.460 74 Y N 0.849 121.131 120.300 -0.030 0.000 2.097 74 Y HA -0.258 4.292 4.550 0.000 0.000 0.282 74 Y C 2.009 177.837 175.900 -0.120 0.000 1.152 74 Y CA 1.465 59.487 58.100 -0.131 0.000 1.136 74 Y CB -0.692 37.590 38.460 -0.297 0.000 0.975 74 Y HN -0.165 nan 8.280 nan 0.000 0.498 75 F N 0.115 119.952 119.950 -0.189 0.000 2.293 75 F HA -0.045 4.482 4.527 0.000 0.000 0.300 75 F C 2.567 178.262 175.800 -0.176 0.000 1.086 75 F CA 0.915 58.748 58.000 -0.279 0.000 1.375 75 F CB -1.231 37.713 39.000 -0.092 0.000 1.045 75 F HN 0.199 nan 8.300 nan 0.000 0.516 76 A N -0.114 122.751 122.820 0.075 0.000 1.877 76 A HA -0.192 4.128 4.320 0.000 0.000 0.216 76 A C 2.317 179.902 177.584 0.000 0.000 1.186 76 A CA 1.924 53.990 52.037 0.048 0.000 0.620 76 A CB -1.237 17.797 19.000 0.056 0.000 0.822 76 A HN 0.358 nan 8.150 nan 0.000 0.443 77 S N -1.245 114.433 115.700 -0.036 0.000 2.595 77 S HA 0.011 4.481 4.470 0.000 0.000 0.235 77 S C 1.321 175.874 174.600 -0.078 0.000 0.974 77 S CA 1.051 59.225 58.200 -0.042 0.000 0.942 77 S CB -0.070 63.116 63.200 -0.024 0.000 0.766 77 S HN 0.461 nan 8.310 nan 0.000 0.536 78 K N 0.314 120.645 120.400 -0.115 0.000 2.373 78 K HA 0.330 4.651 4.320 0.000 0.000 0.200 78 K C 0.161 176.748 176.600 -0.022 0.000 1.054 78 K CA -0.104 56.122 56.287 -0.103 0.000 1.065 78 K CB 0.124 32.495 32.500 -0.215 0.000 0.886 78 K HN 0.355 nan 8.250 nan 0.000 0.546 83 A N 1.458 124.321 122.820 0.072 0.000 2.407 83 A HA 0.487 4.807 4.320 0.000 0.000 0.248 83 A C 0.788 178.410 177.584 0.063 0.000 1.082 83 A CA 0.300 52.382 52.037 0.075 0.000 0.785 83 A CB 0.065 19.128 19.000 0.104 0.000 1.020 83 A HN 0.768 nan 8.150 nan 0.000 0.489 84 D N 0.274 120.708 120.400 0.055 0.000 2.178 84 D HA -0.074 4.566 4.640 0.000 0.000 0.201 84 D C -0.051 176.280 176.300 0.052 0.000 0.980 84 D CA 1.229 55.258 54.000 0.048 0.000 0.842 84 D CB 0.230 41.055 40.800 0.041 0.000 0.948 84 D HN 0.509 nan 8.370 nan 0.000 0.472 85 Q N 1.136 120.973 119.800 0.060 0.000 2.607 85 Q HA 0.328 4.668 4.340 0.000 0.000 0.247 85 Q C -2.431 173.618 176.000 0.080 0.000 1.033 85 Q CA -1.600 54.240 55.803 0.063 0.000 0.769 85 Q CB 1.532 30.308 28.738 0.063 0.000 1.169 85 Q HN 0.092 nan 8.270 nan 0.000 0.508 86 P HA 0.042 nan 4.420 nan 0.000 0.271 86 P C 0.568 177.913 177.300 0.074 0.000 1.218 86 P CA -0.359 62.776 63.100 0.060 0.000 0.780 86 P CB 0.520 32.243 31.700 0.039 0.000 0.901 87 F N 3.144 123.037 119.950 -0.094 0.000 2.095 87 F HA -0.065 4.462 4.527 0.000 0.000 0.298 87 F C 0.420 176.186 175.800 -0.057 0.000 1.104 87 F CA 1.484 59.447 58.000 -0.061 0.000 1.232 87 F CB -0.179 38.745 39.000 -0.127 0.000 0.987 87 F HN 0.116 nan 8.300 nan 0.000 0.475 88 L N 1.244 122.341 121.223 -0.210 0.000 2.265 88 L HA 0.254 4.594 4.340 0.000 0.000 0.289 88 L C 1.070 177.887 176.870 -0.088 0.000 1.033 88 L CA 0.115 54.816 54.840 -0.232 0.000 0.814 88 L CB 1.454 43.458 42.059 -0.091 0.000 1.203 88 L HN 0.211 nan 8.230 nan 0.000 0.423 89 T N 0.405 114.895 114.554 -0.107 0.000 3.156 89 T HA 0.300 4.650 4.350 0.000 0.000 0.236 89 T C 0.628 175.279 174.700 -0.082 0.000 0.978 89 T CA 0.116 62.186 62.100 -0.050 0.000 1.240 89 T CB 0.517 69.355 68.868 -0.050 0.000 0.951 89 T HN 0.152 nan 8.240 nan 0.000 0.420 90 I N 3.094 123.577 120.570 -0.145 0.000 2.411 90 I HA 0.463 4.634 4.170 0.000 0.000 0.284 90 I C -0.717 175.290 176.117 -0.182 0.000 1.012 90 I CA -1.456 59.708 61.300 -0.226 0.000 1.119 90 I CB 1.599 39.426 38.000 -0.288 0.000 1.261 90 I HN 0.110 nan 8.210 nan 0.000 0.448 91 V N 5.535 125.344 119.914 -0.175 0.000 2.427 91 V HA 0.156 4.277 4.120 0.000 0.000 0.268 91 V C 0.805 176.862 176.094 -0.063 0.000 1.046 91 V CA -0.024 62.127 62.300 -0.249 0.000 0.970 91 V CB 1.152 32.660 31.823 -0.524 0.000 1.001 91 V HN 0.807 nan 8.190 nan 0.000 0.476 92 T N 5.453 119.984 114.554 -0.039 0.000 2.799 92 T HA 0.559 4.909 4.350 0.000 0.000 0.286 92 T C -0.627 174.150 174.700 0.129 0.000 0.973 92 T CA -0.312 61.809 62.100 0.034 0.000 1.035 92 T CB 0.880 69.749 68.868 0.003 0.000 0.932 92 T HN 0.380 nan 8.240 nan 0.000 0.469 93 V N 7.036 127.069 119.914 0.198 0.000 2.380 93 V HA 0.495 4.615 4.120 0.000 0.000 0.286 93 V C 0.214 176.492 176.094 0.307 0.000 1.015 93 V CA -0.944 61.534 62.300 0.296 0.000 0.834 93 V CB 1.341 33.419 31.823 0.424 0.000 1.009 93 V HN 0.785 nan 8.190 nan 0.000 0.428 94 R N 4.650 125.275 120.500 0.208 0.000 2.428 94 R HA 0.809 5.149 4.340 0.000 0.000 0.294 94 R C -1.330 175.084 176.300 0.191 0.000 1.000 94 R CA -0.226 55.906 56.100 0.053 0.000 0.960 94 R CB 1.554 31.851 30.300 -0.004 0.000 1.076 94 R HN 0.665 nan 8.270 nan 0.000 0.475 95 F N -0.627 119.356 119.950 0.054 0.000 2.770 95 F HA 0.292 4.819 4.527 0.000 0.000 0.313 95 F C -1.645 174.179 175.800 0.040 0.000 1.154 95 F CA -1.167 56.858 58.000 0.043 0.000 0.923 95 F CB 1.246 40.267 39.000 0.035 0.000 1.301 95 F HN 0.406 nan 8.300 nan 0.000 0.449 96 Q N 1.838 121.755 119.800 0.195 0.000 2.333 96 Q HA 0.684 5.024 4.340 0.000 0.000 0.267 96 Q C -1.957 174.112 176.000 0.115 0.000 1.012 96 Q CA -0.839 55.021 55.803 0.095 0.000 0.824 96 Q CB 2.025 30.796 28.738 0.056 0.000 1.290 96 Q HN 0.868 nan 8.270 nan 0.000 0.449 97 L N 3.896 125.150 121.223 0.052 0.000 2.283 97 L HA 0.464 4.805 4.340 0.000 0.000 0.281 97 L C 0.550 177.451 176.870 0.052 0.000 1.033 97 L CA -0.386 54.352 54.840 -0.169 0.000 0.848 97 L CB 1.153 43.033 42.059 -0.298 0.000 1.226 97 L HN 0.887 nan 8.230 nan 0.000 0.429 98 A N 2.046 124.956 122.820 0.151 0.000 1.878 98 A HA -0.054 4.266 4.320 0.000 0.000 0.213 98 A C 0.828 178.520 177.584 0.181 0.000 1.192 98 A CA 0.703 52.832 52.037 0.153 0.000 0.619 98 A CB -0.004 19.085 19.000 0.147 0.000 0.837 98 A HN 0.646 nan 8.150 nan 0.000 0.446 99 D N -0.657 119.913 120.400 0.283 0.000 2.317 99 D HA 0.364 5.004 4.640 0.000 0.000 0.234 99 D C -2.177 174.288 176.300 0.273 0.000 1.112 99 D CA -2.040 52.098 54.000 0.229 0.000 0.840 99 D CB 1.462 42.368 40.800 0.177 0.000 1.078 99 D HN -0.035 nan 8.370 nan 0.000 0.486 100 P HA 0.048 nan 4.420 nan 0.000 0.233 100 P C -0.056 177.326 177.300 0.136 0.000 1.167 100 P CA 0.618 63.811 63.100 0.154 0.000 0.770 100 P CB 0.435 32.196 31.700 0.103 0.000 0.837 101 D N -1.358 119.116 120.400 0.123 0.000 2.462 101 D HA 0.228 4.868 4.640 0.000 0.000 0.221 101 D C 0.627 176.992 176.300 0.108 0.000 1.173 101 D CA 0.024 54.083 54.000 0.097 0.000 0.831 101 D CB 0.549 41.392 40.800 0.071 0.000 1.001 101 D HN 0.078 nan 8.370 nan 0.000 0.499 102 A N 0.244 123.117 122.820 0.088 0.000 2.256 102 A HA 0.503 4.824 4.320 0.000 0.000 0.318 102 A C -0.679 176.876 177.584 -0.049 0.000 1.103 102 A CA -0.449 51.557 52.037 -0.052 0.000 0.860 102 A CB 0.613 19.396 19.000 -0.363 0.000 1.182 102 A HN 0.061 nan 8.150 nan 0.000 0.501 103 H N -0.172 118.699 119.070 -0.332 0.000 2.581 103 H HA 0.461 5.017 4.556 0.000 0.000 0.308 103 H C -1.632 173.520 175.328 -0.294 0.000 1.040 103 H CA 0.045 55.967 56.048 -0.209 0.000 1.231 103 H CB 0.263 29.945 29.762 -0.134 0.000 1.396 103 H HN 0.489 nan 8.280 nan 0.000 0.467 104 Y N 1.880 122.189 120.300 0.015 0.000 2.342 104 Y HA 0.206 4.756 4.550 0.000 0.000 0.338 104 Y C 0.385 176.285 175.900 -0.000 0.000 0.965 104 Y CA -0.470 57.627 58.100 -0.006 0.000 1.159 104 Y CB 0.784 39.210 38.460 -0.057 0.000 1.157 104 Y HN 0.646 nan 8.280 nan 0.000 0.486 105 H N 4.891 123.973 119.070 0.021 0.000 2.551 105 H HA 0.532 5.088 4.556 0.000 0.000 0.321 105 H C -0.948 174.300 175.328 -0.134 0.000 1.028 105 H CA -0.718 55.301 56.048 -0.049 0.000 1.215 105 H CB 0.720 30.455 29.762 -0.045 0.000 1.414 105 H HN 0.666 nan 8.280 nan 0.000 0.480 106 I N 8.209 128.725 120.570 -0.090 0.000 2.621 106 I HA 0.228 4.398 4.170 0.000 0.000 0.276 106 I C -2.538 173.378 176.117 -0.334 0.000 1.118 106 I CA -1.920 59.197 61.300 -0.304 0.000 1.159 106 I CB 1.008 38.783 38.000 -0.374 0.000 1.357 106 I HN 0.393 nan 8.210 nan 0.000 0.513 107 P HA 0.223 nan 4.420 nan 0.000 0.274 107 P C -0.938 176.067 177.300 -0.491 0.000 1.256 107 P CA -0.402 62.361 63.100 -0.562 0.000 0.795 107 P CB 0.884 32.157 31.700 -0.712 0.000 1.038 108 L N 1.317 122.272 121.223 -0.446 0.000 2.409 108 L HA 0.431 4.771 4.340 0.000 0.000 0.272 108 L C -1.607 175.115 176.870 -0.247 0.000 0.980 108 L CA -0.304 54.295 54.840 -0.402 0.000 0.826 108 L CB 1.106 42.637 42.059 -0.879 0.000 1.268 108 L HN 0.153 nan 8.230 nan 0.000 0.407 109 L N 5.902 127.095 121.223 -0.051 0.000 2.262 109 L HA 0.480 4.821 4.340 0.000 0.000 0.288 109 L C -0.811 176.087 176.870 0.047 0.000 1.035 109 L CA -0.578 54.262 54.840 0.000 0.000 0.820 109 L CB 1.439 43.531 42.059 0.056 0.000 1.204 109 L HN 0.506 nan 8.230 nan 0.000 0.424 110 L N 2.983 124.230 121.223 0.040 0.000 2.317 110 L HA 0.649 4.990 4.340 0.000 0.000 0.281 110 L C -0.274 176.789 176.870 0.322 0.000 1.024 110 L CA 0.401 55.337 54.840 0.159 0.000 0.810 110 L CB 1.921 44.010 42.059 0.051 0.000 1.240 110 L HN 0.496 nan 8.230 nan 0.000 0.427 111 S N 4.100 120.009 115.700 0.348 0.000 2.595 111 S HA 0.523 4.994 4.470 0.000 0.000 0.281 111 S C -2.257 172.383 174.600 0.068 0.000 1.117 111 S CA -0.740 57.605 58.200 0.241 0.000 0.873 111 S CB 2.017 65.311 63.200 0.156 0.000 1.108 111 S HN 0.485 nan 8.310 nan 0.000 0.477 112 P HA -0.004 nan 4.420 nan 0.000 0.216 112 P C 0.022 177.034 177.300 -0.480 0.000 1.150 112 P CA 1.379 64.080 63.100 -0.664 0.000 0.843 112 P CB 0.081 31.427 31.700 -0.590 0.000 0.787 113 F N -1.398 118.580 119.950 0.047 0.000 2.881 113 F HA 0.574 5.101 4.527 0.000 0.000 0.343 113 F C 0.835 176.739 175.800 0.174 0.000 1.233 113 F CA -0.280 57.802 58.000 0.137 0.000 1.262 113 F CB 0.813 39.759 39.000 -0.090 0.000 0.980 113 F HN -0.191 nan 8.300 nan 0.000 0.506 114 G N 0.368 109.357 108.800 0.314 0.000 2.429 114 G HA2 0.448 4.408 3.960 0.000 0.000 0.300 114 G HA3 0.448 4.408 3.960 0.000 0.000 0.300 114 G C -2.140 172.921 174.900 0.267 0.000 1.598 114 G CA -0.805 44.431 45.100 0.226 0.000 0.863 114 G HN 0.073 nan 8.290 nan 0.000 0.614 115 Y N -1.220 119.130 120.300 0.082 0.000 2.625 115 Y HA 0.865 5.415 4.550 0.000 0.000 0.338 115 Y C -0.785 175.130 175.900 0.024 0.000 1.123 115 Y CA -1.616 56.506 58.100 0.037 0.000 1.046 115 Y CB 2.023 40.482 38.460 -0.002 0.000 1.299 115 Y HN 0.706 nan 8.280 nan 0.000 0.464 116 Q N 1.579 121.482 119.800 0.172 0.000 2.321 116 Q HA 0.723 5.063 4.340 0.000 0.000 0.270 116 Q C -2.367 173.755 176.000 0.203 0.000 1.032 116 Q CA -0.697 55.171 55.803 0.107 0.000 0.784 116 Q CB 2.263 31.036 28.738 0.058 0.000 1.264 116 Q HN 0.783 nan 8.270 nan 0.000 0.448 117 V N 5.761 125.794 119.914 0.198 0.000 2.513 117 V HA 0.716 4.836 4.120 0.000 0.000 0.299 117 V C -1.088 175.150 176.094 0.241 0.000 1.035 117 V CA -0.463 61.938 62.300 0.169 0.000 0.889 117 V CB 1.045 32.962 31.823 0.156 0.000 0.988 117 V HN 0.808 nan 8.190 nan 0.000 0.440 118 Y N 2.344 122.627 120.300 -0.029 0.000 2.624 118 Y HA 0.743 5.293 4.550 0.000 0.000 0.334 118 Y C -0.729 175.153 175.900 -0.030 0.000 1.155 118 Y CA -1.989 56.099 58.100 -0.020 0.000 1.046 118 Y CB 1.261 39.708 38.460 -0.021 0.000 1.316 118 Y HN 0.489 nan 8.280 nan 0.000 0.457 119 R N 2.117 122.667 120.500 0.084 0.000 2.608 119 R HA 0.541 4.881 4.340 0.000 0.000 0.277 119 R C 0.256 176.606 176.300 0.084 0.000 1.341 119 R CA 0.245 56.357 56.100 0.020 0.000 1.199 119 R CB -0.219 30.135 30.300 0.090 0.000 1.156 119 R HN 1.038 nan 8.270 nan 0.000 0.558 120 G N 0.731 109.474 108.800 -0.094 0.000 2.516 120 G HA2 0.202 4.162 3.960 0.000 0.000 0.276 120 G HA3 0.202 4.162 3.960 0.000 0.000 0.276 120 G C -0.644 174.323 174.900 0.112 0.000 1.390 120 G CA -0.437 44.706 45.100 0.071 0.000 1.050 120 G HN 0.578 nan 8.290 nan 0.000 0.519 121 S N 0.000 115.792 115.700 0.153 0.000 2.498 121 S HA 0.000 4.470 4.470 0.000 0.000 0.327 121 S CA 0.000 58.283 58.200 0.138 0.000 1.107 121 S CB 0.000 63.254 63.200 0.091 0.000 0.593 121 S HN 0.000 nan 8.310 nan 0.000 0.517