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 3dwm_1_A DATA FIRST_RESID 2 DATA SEQUENCE NVTVSIPTIL RPHTGGQKSV SASGDTLGAV ISDLEANYSG ISERLMDPSS DATA SEQUENCE PGKLHRFVNI YVNDEDVRFS GGLATAIADG DSVTILPAV 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.523 175.510 0.021 0.000 1.280 2 N CA 0.000 53.061 53.050 0.019 0.000 0.885 2 N CB 0.000 38.497 38.487 0.017 0.000 1.341 3 V N -0.146 119.783 119.914 0.025 0.000 2.667 3 V HA 0.926 5.047 4.120 0.001 0.000 0.308 3 V C 0.262 176.376 176.094 0.032 0.000 1.048 3 V CA -0.109 62.208 62.300 0.027 0.000 0.928 3 V CB 1.682 33.522 31.823 0.027 0.000 1.004 3 V HN 0.660 nan 8.190 nan 0.000 0.444 4 T N 4.805 119.377 114.554 0.029 0.000 2.875 4 T HA 0.680 5.030 4.350 0.001 0.000 0.284 4 T C -0.475 174.241 174.700 0.027 0.000 0.995 4 T CA -0.368 61.748 62.100 0.028 0.000 1.060 4 T CB 1.412 70.292 68.868 0.020 0.000 0.967 4 T HN 0.770 nan 8.240 nan 0.000 0.476 5 V N 2.389 122.317 119.914 0.024 0.000 2.531 5 V HA 0.539 4.660 4.120 0.001 0.000 0.301 5 V C 0.118 176.212 176.094 0.001 0.000 1.034 5 V CA -0.939 61.372 62.300 0.018 0.000 0.865 5 V CB 1.839 33.676 31.823 0.023 0.000 0.995 5 V HN 0.969 nan 8.190 nan 0.000 0.424 6 S N 6.192 121.894 115.700 0.002 0.000 2.475 6 S HA 0.631 5.101 4.470 0.001 0.000 0.281 6 S C -0.586 174.005 174.600 -0.014 0.000 1.198 6 S CA -0.565 57.630 58.200 -0.009 0.000 1.063 6 S CB 0.330 63.527 63.200 -0.005 0.000 0.972 6 S HN 0.461 nan 8.310 nan 0.000 0.486 7 I N 6.902 127.453 120.570 -0.031 0.000 2.354 7 I HA 0.470 4.640 4.170 0.001 0.000 0.292 7 I C -2.076 174.025 176.117 -0.027 0.000 0.989 7 I CA -2.761 58.516 61.300 -0.039 0.000 1.188 7 I CB 1.161 39.116 38.000 -0.074 0.000 1.342 7 I HN 0.516 nan 8.210 nan 0.000 0.457 8 P HA 0.202 nan 4.420 nan 0.000 0.276 8 P C 0.920 178.214 177.300 -0.009 0.000 1.252 8 P CA -0.160 62.935 63.100 -0.009 0.000 0.802 8 P CB 0.645 32.344 31.700 -0.001 0.000 1.035 9 T N -0.801 113.748 114.554 -0.008 0.000 2.624 9 T HA -0.262 4.088 4.350 0.001 0.000 0.268 9 T C 1.871 176.572 174.700 0.001 0.000 1.041 9 T CA 1.371 63.467 62.100 -0.007 0.000 1.159 9 T CB -1.383 67.481 68.868 -0.007 0.000 0.863 9 T HN 0.340 nan 8.240 nan 0.000 0.434 10 I N 0.877 121.450 120.570 0.005 0.000 2.181 10 I HA -0.170 4.000 4.170 0.001 0.000 0.247 10 I C 2.060 178.206 176.117 0.047 0.000 1.081 10 I CA 1.676 62.986 61.300 0.016 0.000 1.340 10 I CB -0.109 37.896 38.000 0.008 0.000 1.036 10 I HN 0.312 nan 8.210 nan 0.000 0.417 11 L N -0.244 121.005 121.223 0.042 0.000 2.591 11 L HA 0.018 4.359 4.340 0.001 0.000 0.228 11 L C 2.226 179.156 176.870 0.100 0.000 1.133 11 L CA 0.105 55.003 54.840 0.097 0.000 0.880 11 L CB -0.440 41.616 42.059 -0.005 0.000 1.033 11 L HN 0.119 nan 8.230 nan 0.000 0.450 12 R N 0.341 120.859 120.500 0.029 0.000 2.193 12 R HA -0.124 4.217 4.340 0.001 0.000 0.229 12 R C -0.603 175.689 176.300 -0.013 0.000 1.110 12 R CA 0.999 57.092 56.100 -0.012 0.000 0.988 12 R CB -1.154 29.129 30.300 -0.027 0.000 0.871 12 R HN 0.314 nan 8.270 nan 0.000 0.458 13 P HA -0.178 nan 4.420 nan 0.000 0.215 13 P C 0.565 177.803 177.300 -0.103 0.000 1.153 13 P CA 1.312 64.360 63.100 -0.087 0.000 0.853 13 P CB -0.046 31.555 31.700 -0.164 0.000 0.788 14 H N -1.155 117.899 119.070 -0.028 0.000 2.489 14 H HA -0.016 4.541 4.556 0.001 0.000 0.293 14 H C 0.948 176.264 175.328 -0.020 0.000 1.066 14 H CA 1.818 57.867 56.048 0.002 0.000 1.305 14 H CB -0.594 29.174 29.762 0.010 0.000 1.386 14 H HN 0.272 nan 8.280 nan 0.000 0.551 15 T N -3.101 111.422 114.554 -0.052 0.000 3.248 15 T HA 0.357 4.708 4.350 0.001 0.000 0.271 15 T C 1.345 175.981 174.700 -0.106 0.000 1.005 15 T CA 0.139 62.060 62.100 -0.297 0.000 0.902 15 T CB 0.077 68.621 68.868 -0.539 0.000 1.102 15 T HN 0.411 nan 8.240 nan 0.000 0.548 16 G N 0.888 109.679 108.800 -0.015 0.000 2.283 16 G HA2 0.068 4.029 3.960 0.001 0.000 0.280 16 G HA3 0.068 4.029 3.960 0.001 0.000 0.280 16 G C 1.138 176.026 174.900 -0.021 0.000 1.029 16 G CA 0.248 45.348 45.100 0.001 0.000 0.840 16 G HN 1.840 nan 8.290 nan 0.000 0.505 17 G N -1.835 106.942 108.800 -0.038 0.000 2.155 17 G HA2 -0.297 3.663 3.960 0.001 0.000 0.257 17 G HA3 -0.297 3.663 3.960 0.001 0.000 0.257 17 G C 0.372 175.246 174.900 -0.043 0.000 0.983 17 G CA 1.047 46.126 45.100 -0.035 0.000 0.676 17 G HN 1.179 nan 8.290 nan 0.000 0.528 18 Q N -0.159 119.601 119.800 -0.066 0.000 2.313 18 Q HA 0.519 4.860 4.340 0.001 0.000 0.266 18 Q C 1.692 177.646 176.000 -0.077 0.000 0.989 18 Q CA 0.520 56.281 55.803 -0.070 0.000 0.890 18 Q CB 0.745 29.432 28.738 -0.085 0.000 1.200 18 Q HN 0.505 nan 8.270 nan 0.000 0.396 19 K N 1.478 121.849 120.400 -0.049 0.000 2.283 19 K HA -0.021 4.299 4.320 0.001 0.000 0.202 19 K C 0.854 177.427 176.600 -0.045 0.000 1.048 19 K CA 1.381 57.644 56.287 -0.041 0.000 0.948 19 K CB 0.523 33.007 32.500 -0.025 0.000 0.742 19 K HN 0.455 nan 8.250 nan 0.000 0.458 20 S N -0.865 114.806 115.700 -0.049 0.000 2.562 20 S HA 0.562 5.032 4.470 0.001 0.000 0.274 20 S C -1.291 173.287 174.600 -0.037 0.000 1.160 20 S CA -0.027 58.152 58.200 -0.035 0.000 0.933 20 S CB 1.317 64.508 63.200 -0.015 0.000 1.100 20 S HN 0.976 nan 8.310 nan 0.000 0.468 21 V N 1.189 121.088 119.914 -0.025 0.000 3.159 21 V HA 0.865 4.986 4.120 0.001 0.000 0.308 21 V C -0.095 176.040 176.094 0.069 0.000 1.190 21 V CA -0.818 61.496 62.300 0.023 0.000 1.037 21 V CB 1.549 33.360 31.823 -0.020 0.000 1.060 21 V HN 0.732 nan 8.190 nan 0.000 0.437 22 S N 0.937 116.702 115.700 0.109 0.000 2.562 22 S HA 0.890 5.361 4.470 0.001 0.000 0.275 22 S C 0.021 174.685 174.600 0.106 0.000 1.281 22 S CA 0.453 58.705 58.200 0.087 0.000 1.045 22 S CB 0.786 64.030 63.200 0.073 0.000 0.962 22 S HN 1.905 nan 8.310 nan 0.000 0.503 23 A N 2.676 125.540 122.820 0.073 0.000 2.583 23 A HA 0.947 5.267 4.320 0.001 0.000 0.299 23 A C -0.926 176.681 177.584 0.037 0.000 1.258 23 A CA -0.463 51.611 52.037 0.062 0.000 0.682 23 A CB 1.053 20.098 19.000 0.074 0.000 1.332 23 A HN 1.477 nan 8.150 nan 0.000 0.485 24 S N -1.797 113.919 115.700 0.028 0.000 2.558 24 S HA 0.816 5.286 4.470 0.001 0.000 0.277 24 S C -0.508 174.100 174.600 0.014 0.000 1.143 24 S CA -0.031 58.180 58.200 0.019 0.000 0.865 24 S CB 0.995 64.203 63.200 0.013 0.000 1.102 24 S HN 2.641 nan 8.310 nan 0.000 0.454 25 G N 0.568 109.375 108.800 0.012 0.000 2.377 25 G HA2 0.459 4.419 3.960 0.001 0.000 0.297 25 G HA3 0.459 4.419 3.960 0.001 0.000 0.297 25 G C -0.978 173.927 174.900 0.008 0.000 1.547 25 G CA -0.671 44.434 45.100 0.008 0.000 0.833 25 G HN 0.501 nan 8.290 nan 0.000 0.583 26 D N -0.344 120.060 120.400 0.005 0.000 2.289 26 D HA 0.105 4.745 4.640 0.001 0.000 0.207 26 D C 1.657 177.960 176.300 0.005 0.000 0.966 26 D CA 1.771 55.774 54.000 0.005 0.000 0.868 26 D CB 0.511 41.313 40.800 0.004 0.000 0.943 26 D HN 0.704 nan 8.370 nan 0.000 0.514 27 T N -2.467 112.088 114.554 0.003 0.000 2.916 27 T HA 0.300 4.650 4.350 0.001 0.000 0.292 27 T C 0.885 175.586 174.700 0.000 0.000 1.064 27 T CA -0.840 61.261 62.100 0.001 0.000 1.011 27 T CB 1.986 70.853 68.868 -0.003 0.000 1.152 27 T HN -0.199 nan 8.240 nan 0.000 0.510 28 L N 2.023 123.244 121.223 -0.004 0.000 2.043 28 L HA 0.144 4.484 4.340 0.001 0.000 0.212 28 L C 2.504 179.371 176.870 -0.005 0.000 1.075 28 L CA 2.795 57.631 54.840 -0.005 0.000 0.752 28 L CB -1.423 40.626 42.059 -0.016 0.000 0.891 28 L HN 1.006 nan 8.230 nan 0.000 0.432 29 G N -1.000 107.795 108.800 -0.009 0.000 2.476 29 G HA2 -0.327 3.633 3.960 0.001 0.000 0.218 29 G HA3 -0.327 3.633 3.960 0.001 0.000 0.218 29 G C 1.576 176.474 174.900 -0.002 0.000 1.164 29 G CA 1.050 46.146 45.100 -0.008 0.000 0.768 29 G HN 0.671 nan 8.290 nan 0.000 0.560 30 A N -0.352 122.468 122.820 -0.000 0.000 1.968 30 A HA 0.222 4.543 4.320 0.001 0.000 0.217 30 A C 2.571 180.159 177.584 0.007 0.000 1.169 30 A CA 1.605 53.643 52.037 0.002 0.000 0.638 30 A CB -0.328 18.673 19.000 0.002 0.000 0.812 30 A HN 0.262 nan 8.150 nan 0.000 0.446 31 V N 0.202 120.121 119.914 0.010 0.000 2.379 31 V HA -0.215 3.905 4.120 0.001 0.000 0.245 31 V C 2.393 178.501 176.094 0.023 0.000 1.044 31 V CA 1.753 64.064 62.300 0.019 0.000 1.036 31 V CB -0.606 31.229 31.823 0.020 0.000 0.664 31 V HN 0.564 nan 8.190 nan 0.000 0.453 32 I N 1.176 121.754 120.570 0.014 0.000 2.163 32 I HA -0.273 3.898 4.170 0.001 0.000 0.243 32 I C 2.638 178.765 176.117 0.015 0.000 1.085 32 I CA 2.146 63.453 61.300 0.013 0.000 1.347 32 I CB -0.511 37.489 38.000 0.000 0.000 1.044 32 I HN 0.503 nan 8.210 nan 0.000 0.408 33 S N -0.515 115.190 115.700 0.008 0.000 2.481 33 S HA -0.189 4.281 4.470 0.001 0.000 0.231 33 S C 1.542 176.146 174.600 0.006 0.000 0.996 33 S CA 1.308 59.512 58.200 0.006 0.000 0.942 33 S CB -0.271 62.930 63.200 0.001 0.000 0.768 33 S HN 0.452 nan 8.310 nan 0.000 0.520 34 D N 1.663 122.069 120.400 0.010 0.000 2.103 34 D HA 0.024 4.664 4.640 0.001 0.000 0.199 34 D C 1.881 178.187 176.300 0.010 0.000 0.978 34 D CA 1.099 55.101 54.000 0.003 0.000 0.829 34 D CB -0.378 40.427 40.800 0.009 0.000 0.981 34 D HN 0.417 nan 8.370 nan 0.000 0.464 35 L N 0.216 121.476 121.223 0.062 0.000 2.079 35 L HA -0.165 4.175 4.340 0.001 0.000 0.210 35 L C 2.446 179.392 176.870 0.127 0.000 1.081 35 L CA 1.281 56.218 54.840 0.161 0.000 0.752 35 L CB -0.507 41.656 42.059 0.173 0.000 0.896 35 L HN 0.117 nan 8.230 nan 0.000 0.433 36 E N 0.563 120.801 120.200 0.063 0.000 2.051 36 E HA -0.206 4.144 4.350 0.001 0.000 0.192 36 E C 2.135 178.743 176.600 0.013 0.000 0.991 36 E CA 1.535 57.963 56.400 0.048 0.000 0.799 36 E CB -0.175 29.539 29.700 0.024 0.000 0.748 36 E HN 0.352 nan 8.360 nan 0.000 0.449 37 A N 0.822 123.630 122.820 -0.021 0.000 1.884 37 A HA -0.253 4.067 4.320 0.001 0.000 0.219 37 A C 2.015 179.525 177.584 -0.124 0.000 1.197 37 A CA 2.155 54.158 52.037 -0.056 0.000 0.637 37 A CB -0.810 18.156 19.000 -0.056 0.000 0.827 37 A HN 0.326 nan 8.150 nan 0.000 0.450 38 N N -2.064 116.489 118.700 -0.245 0.000 2.422 38 N HA 0.082 4.822 4.740 0.001 0.000 0.181 38 N C -0.749 174.378 175.510 -0.638 0.000 1.080 38 N CA 0.621 53.339 53.050 -0.552 0.000 0.893 38 N CB 0.106 38.038 38.487 -0.924 0.000 0.973 38 N HN 0.654 nan 8.380 nan 0.000 0.456 39 Y N -0.273 120.048 120.300 0.035 0.000 2.516 39 Y HA 0.176 4.727 4.550 0.001 0.000 0.329 39 Y C -0.057 175.896 175.900 0.088 0.000 1.095 39 Y CA -0.809 57.328 58.100 0.061 0.000 1.213 39 Y CB 0.592 39.088 38.460 0.060 0.000 1.109 39 Y HN -0.218 nan 8.280 nan 0.000 0.630 40 S N 1.088 116.907 115.700 0.199 0.000 2.546 40 S HA 0.368 4.838 4.470 0.001 0.000 0.290 40 S C 1.264 176.016 174.600 0.253 0.000 1.290 40 S CA 1.562 59.853 58.200 0.153 0.000 1.069 40 S CB 0.432 63.688 63.200 0.093 0.000 0.846 40 S HN 1.245 nan 8.310 nan 0.000 0.495 41 G N 4.752 113.660 108.800 0.180 0.000 2.232 41 G HA2 -0.238 3.723 3.960 0.001 0.000 0.226 41 G HA3 -0.238 3.723 3.960 0.001 0.000 0.226 41 G C 0.727 175.584 174.900 -0.071 0.000 0.996 41 G CA 0.177 45.397 45.100 0.200 0.000 0.626 41 G HN 0.683 nan 8.290 nan 0.000 0.509 42 I N 2.153 122.601 120.570 -0.203 0.000 2.118 42 I HA -0.117 4.054 4.170 0.001 0.000 0.241 42 I C 2.715 178.683 176.117 -0.248 0.000 1.070 42 I CA 2.683 63.701 61.300 -0.470 0.000 1.327 42 I CB -0.975 36.944 38.000 -0.134 0.000 1.034 42 I HN 0.362 nan 8.210 nan 0.000 0.405 43 S N 0.724 116.363 115.700 -0.102 0.000 2.353 43 S HA -0.237 4.234 4.470 0.001 0.000 0.222 43 S C 1.883 176.452 174.600 -0.051 0.000 1.035 43 S CA 1.785 59.951 58.200 -0.056 0.000 1.025 43 S CB -0.461 62.729 63.200 -0.017 0.000 0.902 43 S HN 0.665 nan 8.310 nan 0.000 0.440 44 E N 0.792 120.970 120.200 -0.037 0.000 2.219 44 E HA -0.204 4.146 4.350 0.001 0.000 0.198 44 E C 2.023 178.605 176.600 -0.030 0.000 0.998 44 E CA 1.017 57.409 56.400 -0.014 0.000 0.818 44 E CB -0.409 29.296 29.700 0.009 0.000 0.741 44 E HN 0.556 nan 8.360 nan 0.000 0.477 45 R N 0.443 120.891 120.500 -0.088 0.000 2.236 45 R HA 0.085 4.425 4.340 0.001 0.000 0.208 45 R C 2.113 178.330 176.300 -0.139 0.000 1.036 45 R CA 0.595 56.622 56.100 -0.123 0.000 1.001 45 R CB -0.064 30.137 30.300 -0.165 0.000 0.896 45 R HN 0.291 nan 8.270 nan 0.000 0.464 46 L N -0.235 120.941 121.223 -0.079 0.000 2.463 46 L HA 0.173 4.514 4.340 0.001 0.000 0.219 46 L C 0.622 177.514 176.870 0.037 0.000 1.088 46 L CA 0.076 54.893 54.840 -0.037 0.000 0.849 46 L CB 0.029 42.065 42.059 -0.037 0.000 1.012 46 L HN 0.039 nan 8.230 nan 0.000 0.468 47 M N 0.027 119.653 119.600 0.044 0.000 2.342 47 M HA 0.205 4.685 4.480 0.001 0.000 0.332 47 M C -0.397 175.970 176.300 0.111 0.000 1.166 47 M CA -0.661 54.672 55.300 0.054 0.000 1.086 47 M CB 0.632 33.244 32.600 0.020 0.000 1.541 47 M HN -0.182 nan 8.290 nan 0.000 0.462 48 D N 3.775 124.191 120.400 0.027 0.000 2.371 48 D HA 0.159 4.799 4.640 0.001 0.000 0.256 48 D C -1.502 174.796 176.300 -0.003 0.000 1.193 48 D CA -1.537 52.439 54.000 -0.040 0.000 0.881 48 D CB 1.179 41.904 40.800 -0.124 0.000 1.143 48 D HN 0.260 nan 8.370 nan 0.000 0.473 49 P HA -0.147 nan 4.420 nan 0.000 0.217 49 P C 1.285 178.583 177.300 -0.004 0.000 1.150 49 P CA 1.324 64.440 63.100 0.027 0.000 0.832 49 P CB 0.136 31.866 31.700 0.050 0.000 0.787 50 S N 0.769 116.451 115.700 -0.031 0.000 2.343 50 S HA -0.043 4.427 4.470 0.001 0.000 0.212 50 S C 1.290 175.870 174.600 -0.034 0.000 1.033 50 S CA 1.657 59.835 58.200 -0.036 0.000 1.004 50 S CB -1.086 62.081 63.200 -0.055 0.000 0.977 50 S HN 0.381 nan 8.310 nan 0.000 0.427 51 S N 2.178 117.849 115.700 -0.048 0.000 2.451 51 S HA 0.683 5.153 4.470 0.001 0.000 0.301 51 S C -3.280 171.298 174.600 -0.036 0.000 1.116 51 S CA -1.777 56.399 58.200 -0.040 0.000 1.093 51 S CB 1.575 64.747 63.200 -0.048 0.000 1.017 51 S HN 0.174 nan 8.310 nan 0.000 0.482 52 P HA 0.397 nan 4.420 nan 0.000 0.271 52 P C 1.124 178.409 177.300 -0.024 0.000 1.216 52 P CA 0.618 63.706 63.100 -0.020 0.000 0.771 52 P CB 0.515 32.206 31.700 -0.015 0.000 0.864 53 G N 0.068 108.854 108.800 -0.023 0.000 2.217 53 G HA2 -0.192 3.768 3.960 0.001 0.000 0.246 53 G HA3 -0.192 3.768 3.960 0.001 0.000 0.246 53 G C 0.330 175.210 174.900 -0.035 0.000 0.990 53 G CA 0.301 45.386 45.100 -0.025 0.000 0.627 53 G HN 0.889 nan 8.290 nan 0.000 0.522 54 K N 0.860 121.235 120.400 -0.042 0.000 2.159 54 K HA 0.857 5.178 4.320 0.001 0.000 0.266 54 K C 0.498 177.064 176.600 -0.057 0.000 0.975 54 K CA -0.469 55.783 56.287 -0.059 0.000 0.865 54 K CB 0.944 33.401 32.500 -0.072 0.000 1.087 54 K HN 0.619 nan 8.250 nan 0.000 0.446 55 L N 2.138 123.322 121.223 -0.064 0.000 2.473 55 L HA 0.143 4.484 4.340 0.001 0.000 0.268 55 L C 1.128 177.966 176.870 -0.054 0.000 1.215 55 L CA -0.666 54.148 54.840 -0.043 0.000 0.823 55 L CB 0.721 42.744 42.059 -0.060 0.000 1.099 55 L HN 0.794 nan 8.230 nan 0.000 0.483 56 H N 2.054 121.064 119.070 -0.101 0.000 2.732 56 H HA 0.054 4.611 4.556 0.001 0.000 0.351 56 H C 0.851 176.054 175.328 -0.208 0.000 1.090 56 H CA 0.340 56.312 56.048 -0.125 0.000 1.431 56 H CB 0.889 30.612 29.762 -0.065 0.000 1.447 56 H HN 0.513 nan 8.280 nan 0.000 0.582 57 R N 2.708 122.799 120.500 -0.681 0.000 2.105 57 R HA -0.154 4.187 4.340 0.001 0.000 0.239 57 R C 0.759 176.755 176.300 -0.506 0.000 1.135 57 R CA 1.665 57.349 56.100 -0.693 0.000 0.967 57 R CB 0.064 29.714 30.300 -1.083 0.000 0.861 57 R HN 0.409 nan 8.270 nan 0.000 0.442 58 F N -0.669 119.435 119.950 0.258 0.000 2.684 58 F HA 0.232 4.760 4.527 0.001 0.000 0.298 58 F C -0.207 175.681 175.800 0.147 0.000 1.120 58 F CA -0.458 57.659 58.000 0.196 0.000 1.332 58 F CB 0.537 39.650 39.000 0.188 0.000 0.986 58 F HN -0.316 nan 8.300 nan 0.000 0.524 59 V N 0.586 120.645 119.914 0.242 0.000 2.495 59 V HA 0.390 4.510 4.120 0.001 0.000 0.298 59 V C -0.277 175.856 176.094 0.066 0.000 1.031 59 V CA -1.029 61.343 62.300 0.120 0.000 0.871 59 V CB 1.756 33.616 31.823 0.063 0.000 0.988 59 V HN 0.058 nan 8.190 nan 0.000 0.432 60 N N 3.843 122.586 118.700 0.072 0.000 2.443 60 N HA 0.669 5.410 4.740 0.001 0.000 0.295 60 N C -0.969 174.573 175.510 0.053 0.000 1.076 60 N CA -0.363 52.717 53.050 0.050 0.000 0.919 60 N CB 2.316 40.901 38.487 0.163 0.000 1.176 60 N HN 0.564 nan 8.380 nan 0.000 0.487 61 I N 2.275 122.824 120.570 -0.036 0.000 2.512 61 I HA 0.259 4.430 4.170 0.001 0.000 0.287 61 I C -1.203 174.851 176.117 -0.106 0.000 1.069 61 I CA -0.673 60.627 61.300 0.001 0.000 1.056 61 I CB 1.208 39.190 38.000 -0.029 0.000 1.229 61 I HN 0.273 nan 8.210 nan 0.000 0.429 62 Y N 4.750 125.045 120.300 -0.009 0.000 2.360 62 Y HA 0.460 5.010 4.550 0.000 0.000 0.337 62 Y C 0.165 176.067 175.900 0.004 0.000 1.039 62 Y CA -0.809 57.292 58.100 0.002 0.000 1.109 62 Y CB 2.031 40.498 38.460 0.012 0.000 1.201 62 Y HN 0.187 nan 8.280 nan 0.000 0.458 63 V N 4.468 124.455 119.914 0.121 0.000 2.350 63 V HA 0.169 4.289 4.120 0.001 0.000 0.276 63 V C -0.086 176.076 176.094 0.114 0.000 1.028 63 V CA -0.987 61.367 62.300 0.090 0.000 0.860 63 V CB 0.743 32.593 31.823 0.045 0.000 0.990 63 V HN 0.905 nan 8.190 nan 0.000 0.453 64 N N 4.776 123.535 118.700 0.099 0.000 2.707 64 N HA -0.216 4.524 4.740 0.001 0.000 0.253 64 N C 0.846 176.423 175.510 0.111 0.000 0.998 64 N CA 1.439 54.540 53.050 0.085 0.000 0.751 64 N CB -0.574 37.951 38.487 0.064 0.000 0.920 64 N HN 1.203 nan 8.380 nan 0.000 0.539 65 D N -4.814 115.683 120.400 0.162 0.000 2.748 65 D HA -0.226 4.414 4.640 0.001 0.000 0.189 65 D C -0.152 176.354 176.300 0.343 0.000 0.982 65 D CA 2.283 56.394 54.000 0.186 0.000 1.017 65 D CB -1.406 39.437 40.800 0.073 0.000 1.076 65 D HN 0.757 nan 8.370 nan 0.000 0.446 66 E N 0.798 121.167 120.200 0.282 0.000 2.174 66 E HA 0.463 4.814 4.350 0.001 0.000 0.282 66 E C -0.347 176.285 176.600 0.053 0.000 0.992 66 E CA -0.071 56.449 56.400 0.199 0.000 0.803 66 E CB 0.929 30.698 29.700 0.114 0.000 1.090 66 E HN 0.330 nan 8.360 nan 0.000 0.396 67 D N 2.448 122.781 120.400 -0.111 0.000 2.358 67 D HA -0.008 4.632 4.640 0.001 0.000 0.258 67 D C 1.591 177.688 176.300 -0.340 0.000 1.223 67 D CA 0.298 53.957 54.000 -0.569 0.000 0.886 67 D CB 1.447 41.973 40.800 -0.457 0.000 1.120 67 D HN 0.423 nan 8.370 nan 0.000 0.482 68 V N 3.539 123.244 119.914 -0.349 0.000 2.469 68 V HA -0.220 3.900 4.120 0.001 0.000 0.251 68 V C 2.071 177.999 176.094 -0.277 0.000 1.064 68 V CA 1.306 63.473 62.300 -0.221 0.000 1.066 68 V CB -0.595 31.131 31.823 -0.161 0.000 0.667 68 V HN 0.477 nan 8.190 nan 0.000 0.461 69 R N -0.483 119.735 120.500 -0.470 0.000 2.316 69 R HA -0.018 4.323 4.340 0.001 0.000 0.232 69 R C 1.636 177.529 176.300 -0.679 0.000 1.137 69 R CA 2.009 57.748 56.100 -0.602 0.000 1.012 69 R CB -0.411 29.426 30.300 -0.771 0.000 0.859 69 R HN 0.696 nan 8.270 nan 0.000 0.474 70 F N -1.834 118.065 119.950 -0.084 0.000 2.682 70 F HA 0.107 4.634 4.527 0.000 0.000 0.308 70 F C 1.392 177.166 175.800 -0.042 0.000 1.093 70 F CA -0.356 57.611 58.000 -0.055 0.000 1.244 70 F CB 0.857 39.828 39.000 -0.048 0.000 1.052 70 F HN -0.060 nan 8.300 nan 0.000 0.573 71 S N -1.074 114.661 115.700 0.058 0.000 2.749 71 S HA 0.532 5.002 4.470 0.001 0.000 0.246 71 S C 1.083 175.685 174.600 0.003 0.000 1.023 71 S CA 0.185 58.408 58.200 0.039 0.000 1.012 71 S CB 0.628 63.845 63.200 0.028 0.000 0.942 71 S HN 0.401 nan 8.310 nan 0.000 0.531 72 G N 0.287 109.077 108.800 -0.017 0.000 2.154 72 G HA2 0.234 4.194 3.960 0.001 0.000 0.186 72 G HA3 0.234 4.194 3.960 0.001 0.000 0.186 72 G C 1.093 175.965 174.900 -0.047 0.000 1.000 72 G CA 0.198 45.284 45.100 -0.025 0.000 0.664 72 G HN 1.594 nan 8.290 nan 0.000 0.513 73 G N 0.272 109.024 108.800 -0.079 0.000 2.665 73 G HA2 -0.364 3.597 3.960 0.001 0.000 0.326 73 G HA3 -0.364 3.597 3.960 0.001 0.000 0.326 73 G C 1.292 176.155 174.900 -0.060 0.000 1.231 73 G CA 0.992 46.039 45.100 -0.088 0.000 0.992 73 G HN 1.154 nan 8.290 nan 0.000 0.549 74 L N 1.380 122.575 121.223 -0.048 0.000 2.376 74 L HA 0.132 4.472 4.340 0.001 0.000 0.219 74 L C 3.297 180.153 176.870 -0.024 0.000 1.133 74 L CA 1.615 56.435 54.840 -0.033 0.000 0.816 74 L CB -0.864 41.179 42.059 -0.028 0.000 0.933 74 L HN 0.688 nan 8.230 nan 0.000 0.449 75 A N -0.710 122.095 122.820 -0.024 0.000 2.119 75 A HA -0.019 4.302 4.320 0.001 0.000 0.216 75 A C 1.197 178.773 177.584 -0.013 0.000 1.152 75 A CA 0.252 52.280 52.037 -0.016 0.000 0.708 75 A CB -0.488 18.503 19.000 -0.014 0.000 0.805 75 A HN 0.280 nan 8.150 nan 0.000 0.460 76 T N 2.437 116.981 114.554 -0.018 0.000 2.709 76 T HA 0.274 4.625 4.350 0.001 0.000 0.269 76 T C 0.651 175.349 174.700 -0.003 0.000 1.008 76 T CA 0.467 62.560 62.100 -0.012 0.000 1.194 76 T CB -0.062 68.793 68.868 -0.022 0.000 0.986 76 T HN 0.584 nan 8.240 nan 0.000 0.508 77 A N 5.031 127.853 122.820 0.003 0.000 2.483 77 A HA 0.485 4.806 4.320 0.001 0.000 0.238 77 A C 0.320 177.910 177.584 0.010 0.000 1.070 77 A CA -0.249 51.792 52.037 0.006 0.000 0.770 77 A CB 0.156 19.161 19.000 0.008 0.000 1.008 77 A HN 0.810 nan 8.150 nan 0.000 0.497 78 I N 1.307 121.883 120.570 0.010 0.000 2.478 78 I HA 0.463 4.633 4.170 0.001 0.000 0.287 78 I C 0.396 176.521 176.117 0.014 0.000 1.042 78 I CA -0.102 61.206 61.300 0.013 0.000 1.067 78 I CB 1.342 39.350 38.000 0.013 0.000 1.233 78 I HN 0.764 nan 8.210 nan 0.000 0.431 79 A N 4.394 127.223 122.820 0.016 0.000 2.294 79 A HA 0.483 4.804 4.320 0.001 0.000 0.330 79 A C -0.441 177.153 177.584 0.015 0.000 1.133 79 A CA -0.513 51.533 52.037 0.015 0.000 0.836 79 A CB 0.954 19.963 19.000 0.015 0.000 1.190 79 A HN 0.691 nan 8.150 nan 0.000 0.492 80 D N -0.037 120.371 120.400 0.013 0.000 2.443 80 D HA 0.386 5.026 4.640 0.001 0.000 0.239 80 D C 1.427 177.736 176.300 0.015 0.000 1.136 80 D CA 1.868 55.876 54.000 0.014 0.000 0.879 80 D CB 0.429 41.236 40.800 0.012 0.000 1.195 80 D HN 1.276 nan 8.370 nan 0.000 0.443 81 G N 2.727 111.537 108.800 0.016 0.000 2.175 81 G HA2 -0.287 3.673 3.960 0.001 0.000 0.265 81 G HA3 -0.287 3.673 3.960 0.001 0.000 0.265 81 G C 0.265 175.176 174.900 0.019 0.000 0.979 81 G CA 0.394 45.504 45.100 0.017 0.000 0.663 81 G HN 0.626 nan 8.290 nan 0.000 0.533 82 D N 0.462 120.874 120.400 0.021 0.000 2.362 82 D HA 0.501 5.142 4.640 0.001 0.000 0.238 82 D C 1.011 177.327 176.300 0.027 0.000 1.212 82 D CA 0.947 54.962 54.000 0.026 0.000 0.902 82 D CB 1.090 41.906 40.800 0.027 0.000 1.180 82 D HN 0.596 nan 8.370 nan 0.000 0.445 83 S N -0.640 115.079 115.700 0.032 0.000 2.568 83 S HA 0.752 5.223 4.470 0.001 0.000 0.302 83 S C -0.700 173.926 174.600 0.043 0.000 1.082 83 S CA -0.793 57.426 58.200 0.032 0.000 1.009 83 S CB 1.550 64.767 63.200 0.027 0.000 1.069 83 S HN 0.139 nan 8.310 nan 0.000 0.500 84 V N 1.515 121.454 119.914 0.042 0.000 2.735 84 V HA 0.735 4.856 4.120 0.001 0.000 0.310 84 V C -0.599 175.528 176.094 0.055 0.000 1.061 84 V CA -0.586 61.745 62.300 0.053 0.000 0.913 84 V CB 2.180 34.027 31.823 0.041 0.000 1.005 84 V HN 1.103 nan 8.190 nan 0.000 0.428 85 T N 4.572 119.177 114.554 0.086 0.000 2.949 85 T HA 0.625 4.975 4.350 0.001 0.000 0.300 85 T C -0.615 174.148 174.700 0.104 0.000 0.988 85 T CA -0.194 61.953 62.100 0.078 0.000 0.993 85 T CB 1.079 69.985 68.868 0.062 0.000 0.984 85 T HN 0.379 nan 8.240 nan 0.000 0.442 86 I N 3.761 124.366 120.570 0.058 0.000 2.331 86 I HA 0.563 4.733 4.170 0.001 0.000 0.292 86 I C -0.570 175.578 176.117 0.051 0.000 0.998 86 I CA -0.678 60.653 61.300 0.053 0.000 1.267 86 I CB 1.072 39.081 38.000 0.015 0.000 1.386 86 I HN 0.373 nan 8.210 nan 0.000 0.476 87 L N 7.529 128.797 121.223 0.075 0.000 2.455 87 L HA 0.477 4.818 4.340 0.001 0.000 0.264 87 L C -2.566 174.347 176.870 0.072 0.000 0.968 87 L CA -1.917 52.962 54.840 0.066 0.000 0.827 87 L CB 2.557 44.661 42.059 0.075 0.000 1.317 87 L HN 0.285 nan 8.230 nan 0.000 0.407 88 P HA 0.051 nan 4.420 nan 0.000 0.264 88 P C -0.573 176.786 177.300 0.098 0.000 1.193 88 P CA -0.056 63.086 63.100 0.069 0.000 0.763 88 P CB 0.645 32.369 31.700 0.040 0.000 0.810 89 A N 3.518 126.427 122.820 0.148 0.000 2.425 89 A HA 0.433 4.753 4.320 0.001 0.000 0.242 89 A C 0.210 177.867 177.584 0.122 0.000 1.077 89 A CA -0.019 52.112 52.037 0.157 0.000 0.781 89 A CB 0.007 19.134 19.000 0.211 0.000 1.020 89 A HN 0.386 nan 8.150 nan 0.000 0.494 90 V N 0.000 119.973 119.914 0.098 0.000 2.409 90 V HA 0.000 4.120 4.120 0.001 0.000 0.244 90 V CA 0.000 62.337 62.300 0.062 0.000 1.235 90 V CB 0.000 31.847 31.823 0.040 0.000 1.184 90 V HN 0.000 nan 8.190 nan 0.000 0.556