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 1naq_1_F DATA FIRST_RESID 8 DATA SEQUENCE NTASVVVLCT APDEATAQDL AAKVLAEKLA ACATLIPGAT SLYYWEGKLE DATA SEQUENCE QEYEVQMILK TTVSHQQALL ECLKSHHPYQ TPELLVLPVT HGDTDYLSWL DATA SEQUENCE NASLR 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 8 N HA 0.000 nan 4.740 nan 0.000 0.220 8 N C 0.000 175.493 175.510 -0.028 0.000 1.280 8 N CA 0.000 53.035 53.050 -0.025 0.000 0.885 8 N CB 0.000 38.475 38.487 -0.020 0.000 1.341 9 T N 1.312 115.846 114.554 -0.032 0.000 2.910 9 T HA 0.481 4.831 4.350 0.000 0.000 0.293 9 T C 0.866 175.551 174.700 -0.025 0.000 1.015 9 T CA -0.331 61.749 62.100 -0.034 0.000 1.094 9 T CB 1.271 70.113 68.868 -0.044 0.000 0.968 9 T HN 0.545 nan 8.240 nan 0.000 0.521 10 A N 2.644 125.451 122.820 -0.022 0.000 2.520 10 A HA 0.465 4.785 4.320 0.000 0.000 0.235 10 A C 0.881 178.465 177.584 0.001 0.000 1.065 10 A CA -0.423 51.608 52.037 -0.011 0.000 0.764 10 A CB -0.167 18.828 19.000 -0.009 0.000 1.002 10 A HN 0.942 nan 8.150 nan 0.000 0.502 11 S N 0.338 116.049 115.700 0.019 0.000 2.718 11 S HA 0.807 5.277 4.470 0.000 0.000 0.300 11 S C -0.400 174.227 174.600 0.045 0.000 1.117 11 S CA -0.450 57.774 58.200 0.040 0.000 1.002 11 S CB 1.566 64.812 63.200 0.077 0.000 1.092 11 S HN 1.623 nan 8.310 nan 0.000 0.542 12 V N 0.226 120.172 119.914 0.055 0.000 3.120 12 V HA 0.592 4.712 4.120 0.000 0.000 0.303 12 V C -1.553 174.576 176.094 0.059 0.000 1.238 12 V CA -0.636 61.693 62.300 0.048 0.000 1.008 12 V CB 2.358 34.200 31.823 0.033 0.000 1.064 12 V HN 0.937 nan 8.190 nan 0.000 0.434 13 V N 4.869 124.814 119.914 0.052 0.000 2.448 13 V HA 0.588 4.708 4.120 0.000 0.000 0.295 13 V C -0.538 175.581 176.094 0.041 0.000 1.025 13 V CA -0.493 61.839 62.300 0.053 0.000 0.859 13 V CB 1.939 33.792 31.823 0.050 0.000 0.988 13 V HN 0.600 nan 8.190 nan 0.000 0.431 14 V N 6.568 126.507 119.914 0.041 0.000 2.409 14 V HA 0.466 4.586 4.120 0.000 0.000 0.291 14 V C -0.109 176.004 176.094 0.032 0.000 1.020 14 V CA -0.536 61.784 62.300 0.033 0.000 0.848 14 V CB 1.649 33.492 31.823 0.033 0.000 0.990 14 V HN 0.619 nan 8.190 nan 0.000 0.430 15 L N 4.243 125.481 121.223 0.026 0.000 2.334 15 L HA 0.641 4.981 4.340 0.000 0.000 0.277 15 L C -0.093 176.791 176.870 0.022 0.000 1.075 15 L CA -0.026 54.828 54.840 0.023 0.000 0.804 15 L CB 1.379 43.448 42.059 0.018 0.000 1.174 15 L HN 0.709 nan 8.230 nan 0.000 0.438 16 C N 1.064 120.379 119.300 0.025 0.000 3.291 16 C HA 0.672 5.133 4.460 0.000 0.000 0.316 16 C C -0.189 174.817 174.990 0.027 0.000 1.391 16 C CA -0.170 58.864 59.018 0.028 0.000 1.394 16 C CB 2.553 30.317 27.740 0.041 0.000 1.744 16 C HN 0.856 nan 8.230 nan 0.000 0.461 17 T N 2.295 116.868 114.554 0.031 0.000 2.855 17 T HA 0.786 5.136 4.350 0.000 0.000 0.281 17 T C -0.467 174.263 174.700 0.050 0.000 1.007 17 T CA -0.190 61.926 62.100 0.026 0.000 1.009 17 T CB 1.514 70.392 68.868 0.016 0.000 0.983 17 T HN 1.098 nan 8.240 nan 0.000 0.455 18 A N 3.538 126.381 122.820 0.038 0.000 2.454 18 A HA 0.800 5.120 4.320 0.000 0.000 0.302 18 A C -2.082 175.535 177.584 0.056 0.000 1.079 18 A CA -1.753 50.316 52.037 0.052 0.000 0.731 18 A CB 1.377 20.408 19.000 0.051 0.000 1.299 18 A HN 0.530 nan 8.150 nan 0.000 0.413 19 P HA 0.034 nan 4.420 nan 0.000 0.225 19 P C -0.332 177.075 177.300 0.179 0.000 1.156 19 P CA 1.483 64.640 63.100 0.095 0.000 0.787 19 P CB -0.083 31.648 31.700 0.051 0.000 0.802 20 D N -3.124 117.368 120.400 0.153 0.000 2.692 20 D HA 0.130 4.770 4.640 0.000 0.000 0.290 20 D C 0.459 176.842 176.300 0.138 0.000 1.281 20 D CA -0.774 53.343 54.000 0.195 0.000 0.804 20 D CB 0.229 41.082 40.800 0.088 0.000 1.331 20 D HN -0.294 nan 8.370 nan 0.000 0.432 21 E N -0.459 119.821 120.200 0.133 0.000 2.152 21 E HA -0.035 4.315 4.350 0.000 0.000 0.192 21 E C 1.891 178.521 176.600 0.050 0.000 0.983 21 E CA 1.001 57.457 56.400 0.093 0.000 0.818 21 E CB -0.101 29.652 29.700 0.089 0.000 0.758 21 E HN 0.487 nan 8.360 nan 0.000 0.467 22 A N 0.908 123.748 122.820 0.032 0.000 1.902 22 A HA -0.165 4.155 4.320 0.000 0.000 0.217 22 A C 2.350 179.938 177.584 0.006 0.000 1.181 22 A CA 1.796 53.840 52.037 0.012 0.000 0.623 22 A CB -0.791 18.208 19.000 -0.001 0.000 0.818 22 A HN 0.156 nan 8.150 nan 0.000 0.443 23 T N 0.324 114.884 114.554 0.010 0.000 2.737 23 T HA 0.011 4.361 4.350 0.000 0.000 0.265 23 T C 2.267 176.975 174.700 0.013 0.000 1.038 23 T CA 1.555 63.655 62.100 0.001 0.000 1.144 23 T CB -0.518 68.353 68.868 0.006 0.000 0.866 23 T HN 0.589 nan 8.240 nan 0.000 0.434 24 A N 1.275 124.115 122.820 0.033 0.000 1.940 24 A HA -0.219 4.101 4.320 0.000 0.000 0.219 24 A C 2.281 179.884 177.584 0.032 0.000 1.176 24 A CA 1.986 54.046 52.037 0.038 0.000 0.631 24 A CB -0.743 18.284 19.000 0.046 0.000 0.814 24 A HN 0.572 nan 8.150 nan 0.000 0.446 25 Q N -0.691 119.125 119.800 0.026 0.000 2.083 25 Q HA -0.232 4.108 4.340 0.000 0.000 0.198 25 Q C 1.812 177.819 176.000 0.012 0.000 0.969 25 Q CA 1.877 57.693 55.803 0.022 0.000 0.838 25 Q CB -0.225 28.524 28.738 0.019 0.000 0.900 25 Q HN 0.683 nan 8.270 nan 0.000 0.436 26 D N -0.074 120.324 120.400 -0.003 0.000 2.117 26 D HA -0.162 4.479 4.640 0.000 0.000 0.197 26 D C 2.003 178.290 176.300 -0.021 0.000 0.987 26 D CA 1.145 55.130 54.000 -0.024 0.000 0.829 26 D CB -0.103 40.665 40.800 -0.054 0.000 0.961 26 D HN 0.291 nan 8.370 nan 0.000 0.460 27 L N 0.091 121.312 121.223 -0.003 0.000 2.017 27 L HA -0.103 4.237 4.340 0.000 0.000 0.208 27 L C 2.674 179.577 176.870 0.054 0.000 1.073 27 L CA 1.173 56.038 54.840 0.042 0.000 0.745 27 L CB -0.631 41.468 42.059 0.067 0.000 0.894 27 L HN 0.083 nan 8.230 nan 0.000 0.432 28 A N 0.150 122.995 122.820 0.042 0.000 1.883 28 A HA -0.250 4.070 4.320 0.000 0.000 0.217 28 A C 2.515 180.121 177.584 0.035 0.000 1.186 28 A CA 2.096 54.158 52.037 0.042 0.000 0.624 28 A CB -0.888 18.137 19.000 0.042 0.000 0.822 28 A HN 0.421 nan 8.150 nan 0.000 0.444 29 A N -0.485 122.351 122.820 0.027 0.000 1.933 29 A HA -0.145 4.175 4.320 0.000 0.000 0.218 29 A C 2.103 179.700 177.584 0.022 0.000 1.175 29 A CA 1.837 53.887 52.037 0.022 0.000 0.628 29 A CB -0.395 18.614 19.000 0.014 0.000 0.814 29 A HN 0.580 nan 8.150 nan 0.000 0.444 30 K N -0.233 120.186 120.400 0.032 0.000 2.057 30 K HA -0.089 4.232 4.320 0.000 0.000 0.206 30 K C 1.934 178.565 176.600 0.051 0.000 1.050 30 K CA 1.562 57.881 56.287 0.053 0.000 0.935 30 K CB -0.442 32.119 32.500 0.101 0.000 0.715 30 K HN 0.512 nan 8.250 nan 0.000 0.439 31 V N -0.940 119.004 119.914 0.050 0.000 2.548 31 V HA -0.107 4.013 4.120 0.000 0.000 0.249 31 V C 1.846 177.933 176.094 -0.011 0.000 1.055 31 V CA 1.126 63.439 62.300 0.023 0.000 1.065 31 V CB -0.408 31.434 31.823 0.030 0.000 0.681 31 V HN 0.074 nan 8.190 nan 0.000 0.462 32 L N 1.085 122.306 121.223 -0.003 0.000 2.109 32 L HA 0.172 4.512 4.340 0.000 0.000 0.207 32 L C 2.908 179.759 176.870 -0.032 0.000 1.086 32 L CA 2.091 56.919 54.840 -0.021 0.000 0.760 32 L CB -1.741 40.322 42.059 0.006 0.000 0.910 32 L HN 0.432 nan 8.230 nan 0.000 0.437 33 A N -0.694 122.118 122.820 -0.013 0.000 1.883 33 A HA -0.211 4.109 4.320 0.000 0.000 0.217 33 A C 2.052 179.617 177.584 -0.032 0.000 1.186 33 A CA 1.496 53.524 52.037 -0.016 0.000 0.624 33 A CB -0.506 18.494 19.000 -0.001 0.000 0.822 33 A HN 0.484 nan 8.150 nan 0.000 0.444 34 E N -0.547 119.635 120.200 -0.030 0.000 2.516 34 E HA -0.007 4.343 4.350 0.000 0.000 0.199 34 E C -0.447 176.096 176.600 -0.094 0.000 1.069 34 E CA 0.110 56.483 56.400 -0.044 0.000 0.876 34 E CB -0.135 29.550 29.700 -0.024 0.000 0.843 34 E HN 0.506 nan 8.360 nan 0.000 0.530 35 K N -0.138 120.190 120.400 -0.120 0.000 3.077 35 K HA -0.200 4.120 4.320 0.000 0.000 0.264 35 K C 0.527 176.943 176.600 -0.306 0.000 1.008 35 K CA 0.066 56.230 56.287 -0.205 0.000 0.740 35 K CB -1.368 31.004 32.500 -0.214 0.000 1.273 35 K HN 0.231 nan 8.250 nan 0.000 0.477 36 L N -1.282 119.825 121.223 -0.195 0.000 2.513 36 L HA 0.256 4.596 4.340 0.000 0.000 0.222 36 L C 0.842 177.642 176.870 -0.117 0.000 1.096 36 L CA 0.316 55.058 54.840 -0.164 0.000 0.857 36 L CB 0.402 42.430 42.059 -0.052 0.000 1.026 36 L HN 0.333 nan 8.230 nan 0.000 0.469 37 A N -0.888 121.865 122.820 -0.112 0.000 2.539 37 A HA 0.767 5.087 4.320 0.000 0.000 0.296 37 A C 0.252 177.765 177.584 -0.117 0.000 1.073 37 A CA 0.118 52.109 52.037 -0.076 0.000 0.700 37 A CB 1.429 20.422 19.000 -0.013 0.000 1.296 37 A HN -0.018 nan 8.150 nan 0.000 0.405 38 A N -0.361 122.380 122.820 -0.132 0.000 1.997 38 A HA 0.452 4.773 4.320 0.000 0.000 0.212 38 A C 0.906 178.478 177.584 -0.020 0.000 1.178 38 A CA 1.229 53.122 52.037 -0.239 0.000 0.698 38 A CB -0.542 18.144 19.000 -0.523 0.000 0.842 38 A HN 1.878 nan 8.150 nan 0.000 0.458 39 C N -1.634 117.732 119.300 0.111 0.000 3.086 39 C HA 0.761 5.221 4.460 0.000 0.000 0.311 39 C C -0.955 174.116 174.990 0.136 0.000 1.260 39 C CA -0.042 59.097 59.018 0.203 0.000 1.426 39 C CB 1.050 29.010 27.740 0.366 0.000 1.826 39 C HN 0.914 nan 8.230 nan 0.000 0.474 40 A N 3.309 126.198 122.820 0.114 0.000 2.353 40 A HA 0.765 5.085 4.320 0.000 0.000 0.299 40 A C -0.372 177.257 177.584 0.076 0.000 1.089 40 A CA -0.164 51.922 52.037 0.083 0.000 0.736 40 A CB 1.218 20.256 19.000 0.064 0.000 1.195 40 A HN 0.896 nan 8.150 nan 0.000 0.447 41 T N 3.479 118.072 114.554 0.066 0.000 2.771 41 T HA 0.574 4.924 4.350 0.000 0.000 0.281 41 T C -0.347 174.376 174.700 0.039 0.000 0.982 41 T CA -0.125 62.005 62.100 0.051 0.000 0.978 41 T CB 0.456 69.352 68.868 0.047 0.000 0.930 41 T HN 0.467 nan 8.240 nan 0.000 0.447 42 L N 4.236 125.479 121.223 0.034 0.000 2.322 42 L HA 0.612 4.952 4.340 0.000 0.000 0.281 42 L C -0.406 176.475 176.870 0.018 0.000 1.014 42 L CA -0.853 54.003 54.840 0.027 0.000 0.815 42 L CB 1.498 43.577 42.059 0.034 0.000 1.247 42 L HN 0.532 nan 8.230 nan 0.000 0.421 43 I N 5.238 125.810 120.570 0.004 0.000 2.428 43 I HA 0.299 4.470 4.170 0.000 0.000 0.279 43 I C -2.092 174.006 176.117 -0.033 0.000 1.040 43 I CA -1.672 59.623 61.300 -0.008 0.000 1.171 43 I CB 1.600 39.592 38.000 -0.014 0.000 1.312 43 I HN 0.357 nan 8.210 nan 0.000 0.470 44 P HA 0.234 nan 4.420 nan 0.000 0.276 44 P C 0.603 177.852 177.300 -0.086 0.000 1.261 44 P CA 0.062 63.148 63.100 -0.023 0.000 0.800 44 P CB 1.133 32.888 31.700 0.092 0.000 1.066 45 G N -1.247 107.411 108.800 -0.236 0.000 2.137 45 G HA2 -0.025 3.935 3.960 0.000 0.000 0.237 45 G HA3 -0.025 3.935 3.960 0.000 0.000 0.237 45 G C 0.285 175.066 174.900 -0.199 0.000 1.002 45 G CA 0.077 45.109 45.100 -0.114 0.000 0.702 45 G HN 0.839 nan 8.290 nan 0.000 0.515 46 A N -0.728 121.884 122.820 -0.347 0.000 2.264 46 A HA 0.911 5.231 4.320 0.000 0.000 0.304 46 A C 0.445 177.902 177.584 -0.212 0.000 1.100 46 A CA 0.497 52.410 52.037 -0.208 0.000 0.839 46 A CB 1.059 19.959 19.000 -0.167 0.000 1.121 46 A HN 0.773 nan 8.150 nan 0.000 0.496 47 T N 1.080 115.576 114.554 -0.097 0.000 2.807 47 T HA 0.519 4.869 4.350 0.000 0.000 0.279 47 T C -0.176 174.515 174.700 -0.015 0.000 0.993 47 T CA -0.279 61.792 62.100 -0.048 0.000 0.970 47 T CB 1.297 70.155 68.868 -0.017 0.000 0.950 47 T HN 0.803 nan 8.240 nan 0.000 0.441 48 S N 3.214 118.928 115.700 0.022 0.000 2.442 48 S HA 0.675 5.145 4.470 0.000 0.000 0.297 48 S C -0.898 173.755 174.600 0.089 0.000 1.131 48 S CA -0.743 57.513 58.200 0.094 0.000 1.092 48 S CB -0.079 63.212 63.200 0.152 0.000 0.998 48 S HN 0.435 nan 8.310 nan 0.000 0.478 49 L N 5.917 127.192 121.223 0.085 0.000 2.322 49 L HA 0.708 5.049 4.340 0.000 0.000 0.281 49 L C -0.671 176.268 176.870 0.116 0.000 1.014 49 L CA -0.492 54.338 54.840 -0.017 0.000 0.815 49 L CB 1.366 43.407 42.059 -0.030 0.000 1.247 49 L HN 0.832 nan 8.230 nan 0.000 0.421 50 Y N 0.702 121.006 120.300 0.006 0.000 2.677 50 Y HA 0.604 5.155 4.550 0.000 0.000 0.334 50 Y C -1.698 174.230 175.900 0.047 0.000 1.196 50 Y CA -1.645 56.506 58.100 0.085 0.000 1.059 50 Y CB 0.690 39.225 38.460 0.125 0.000 1.315 50 Y HN 0.306 nan 8.280 nan 0.000 0.455 51 Y N 1.555 122.021 120.300 0.277 0.000 2.334 51 Y HA 0.373 4.923 4.550 0.000 0.000 0.328 51 Y C -0.583 175.576 175.900 0.431 0.000 1.130 51 Y CA -0.588 57.643 58.100 0.217 0.000 1.163 51 Y CB 1.495 40.022 38.460 0.112 0.000 1.207 51 Y HN 0.726 nan 8.280 nan 0.000 0.471 52 W N 4.737 126.182 121.300 0.241 0.000 2.802 52 W HA 0.284 4.944 4.660 0.000 0.000 0.331 52 W C -0.725 175.877 176.519 0.139 0.000 1.021 52 W CA -1.022 56.445 57.345 0.203 0.000 1.259 52 W CB 1.433 31.023 29.460 0.217 0.000 1.323 52 W HN 0.723 nan 8.180 nan 0.000 0.432 53 E N 3.049 123.121 120.200 -0.214 0.000 2.183 53 E HA -0.183 4.167 4.350 0.000 0.000 0.196 53 E C 1.075 177.711 176.600 0.060 0.000 1.364 53 E CA 1.919 58.255 56.400 -0.107 0.000 0.700 53 E CB -1.019 28.632 29.700 -0.082 0.000 1.106 53 E HN 0.948 nan 8.360 nan 0.000 0.347 54 G N -0.652 108.224 108.800 0.126 0.000 2.179 54 G HA2 -0.367 3.594 3.960 0.000 0.000 0.260 54 G HA3 -0.367 3.594 3.960 0.000 0.000 0.260 54 G C 0.178 175.288 174.900 0.350 0.000 0.977 54 G CA 0.619 45.832 45.100 0.188 0.000 0.641 54 G HN 0.221 nan 8.290 nan 0.000 0.533 55 K N -0.281 120.296 120.400 0.295 0.000 2.324 55 K HA 0.704 5.024 4.320 0.000 0.000 0.253 55 K C -0.225 176.207 176.600 -0.280 0.000 0.932 55 K CA -1.236 55.100 56.287 0.083 0.000 0.799 55 K CB 1.447 33.979 32.500 0.054 0.000 1.154 55 K HN 0.254 nan 8.250 nan 0.000 0.425 56 L N 3.913 124.763 121.223 -0.621 0.000 2.500 56 L HA 0.145 4.486 4.340 0.000 0.000 0.272 56 L C -0.363 176.227 176.870 -0.466 0.000 1.149 56 L CA 0.912 55.249 54.840 -0.838 0.000 0.897 56 L CB -0.031 41.675 42.059 -0.588 0.000 1.178 56 L HN 0.481 nan 8.230 nan 0.000 0.473 57 E N 4.770 124.641 120.200 -0.548 0.000 2.222 57 E HA 0.366 4.717 4.350 0.000 0.000 0.272 57 E C -1.066 175.215 176.600 -0.532 0.000 0.982 57 E CA -0.473 55.609 56.400 -0.530 0.000 0.842 57 E CB 1.841 31.120 29.700 -0.702 0.000 1.144 57 E HN 0.638 nan 8.360 nan 0.000 0.397 58 Q N 1.706 121.315 119.800 -0.318 0.000 2.305 58 Q HA 0.357 4.697 4.340 0.000 0.000 0.271 58 Q C -1.468 174.477 176.000 -0.092 0.000 1.046 58 Q CA -0.440 55.250 55.803 -0.187 0.000 0.798 58 Q CB 1.769 30.435 28.738 -0.121 0.000 1.286 58 Q HN 0.656 nan 8.270 nan 0.000 0.435 59 E N 3.295 123.486 120.200 -0.015 0.000 2.407 59 E HA 0.166 4.516 4.350 0.000 0.000 0.279 59 E C -1.768 174.896 176.600 0.107 0.000 1.012 59 E CA -0.824 55.611 56.400 0.058 0.000 0.800 59 E CB 1.008 30.756 29.700 0.079 0.000 1.276 59 E HN 0.609 nan 8.360 nan 0.000 0.452 60 Y N 1.931 122.237 120.300 0.010 0.000 2.597 60 Y HA 0.101 4.651 4.550 0.000 0.000 0.336 60 Y C 0.070 175.985 175.900 0.025 0.000 1.216 60 Y CA 1.331 59.439 58.100 0.013 0.000 1.463 60 Y CB 0.681 39.144 38.460 0.005 0.000 1.303 60 Y HN 0.694 nan 8.280 nan 0.000 0.576 61 E N 2.595 122.518 120.200 -0.463 0.000 2.449 61 E HA 0.647 4.997 4.350 0.000 0.000 0.278 61 E C -2.217 174.113 176.600 -0.450 0.000 0.992 61 E CA -1.077 55.160 56.400 -0.271 0.000 0.807 61 E CB 1.794 31.429 29.700 -0.108 0.000 1.350 61 E HN 0.366 nan 8.360 nan 0.000 0.462 62 V N 1.644 121.453 119.914 -0.175 0.000 2.444 62 V HA 0.258 4.378 4.120 0.000 0.000 0.294 62 V C -0.709 175.350 176.094 -0.058 0.000 1.022 62 V CA -0.747 61.484 62.300 -0.116 0.000 0.850 62 V CB 1.327 33.145 31.823 -0.008 0.000 0.992 62 V HN 0.705 nan 8.190 nan 0.000 0.426 63 Q N 5.073 124.840 119.800 -0.056 0.000 2.314 63 Q HA 0.518 4.858 4.340 0.000 0.000 0.257 63 Q C -0.631 175.367 176.000 -0.003 0.000 0.975 63 Q CA 0.189 55.976 55.803 -0.026 0.000 0.933 63 Q CB 1.070 29.792 28.738 -0.028 0.000 1.195 63 Q HN 0.709 nan 8.270 nan 0.000 0.426 64 M N 4.646 124.253 119.600 0.012 0.000 2.233 64 M HA 0.421 4.901 4.480 0.000 0.000 0.355 64 M C -0.498 175.819 176.300 0.028 0.000 1.191 64 M CA -0.322 54.993 55.300 0.025 0.000 1.101 64 M CB 1.072 33.693 32.600 0.035 0.000 1.592 64 M HN 0.523 nan 8.290 nan 0.000 0.461 65 I N 4.687 125.278 120.570 0.034 0.000 2.420 65 I HA 0.360 4.530 4.170 0.000 0.000 0.282 65 I C -1.191 174.958 176.117 0.054 0.000 1.019 65 I CA -0.580 60.744 61.300 0.040 0.000 1.130 65 I CB 1.191 39.213 38.000 0.036 0.000 1.262 65 I HN 0.541 nan 8.210 nan 0.000 0.454 66 L N 6.808 128.064 121.223 0.055 0.000 2.307 66 L HA 0.497 4.838 4.340 0.000 0.000 0.284 66 L C -0.262 176.651 176.870 0.072 0.000 1.023 66 L CA -0.454 54.423 54.840 0.062 0.000 0.810 66 L CB 1.236 43.325 42.059 0.049 0.000 1.231 66 L HN 0.413 nan 8.230 nan 0.000 0.423 67 K N 1.593 122.048 120.400 0.092 0.000 2.358 67 K HA 0.703 5.023 4.320 0.000 0.000 0.260 67 K C -0.406 176.236 176.600 0.071 0.000 0.956 67 K CA -0.388 55.968 56.287 0.115 0.000 0.834 67 K CB 2.101 34.727 32.500 0.210 0.000 1.102 67 K HN 0.613 nan 8.250 nan 0.000 0.431 68 T N 0.319 114.907 114.554 0.056 0.000 2.618 68 T HA 0.423 4.773 4.350 0.000 0.000 0.293 68 T C -0.882 173.843 174.700 0.042 0.000 1.093 68 T CA -0.393 61.725 62.100 0.029 0.000 1.061 68 T CB 1.614 70.504 68.868 0.037 0.000 1.498 68 T HN 0.386 nan 8.240 nan 0.000 0.494 69 T N 0.968 115.561 114.554 0.065 0.000 2.940 69 T HA 0.414 4.764 4.350 0.000 0.000 0.288 69 T C 1.761 176.472 174.700 0.019 0.000 1.033 69 T CA 0.020 62.146 62.100 0.043 0.000 1.033 69 T CB 1.408 70.317 68.868 0.069 0.000 1.079 69 T HN 0.654 nan 8.240 nan 0.000 0.496 70 V N 0.941 120.848 119.914 -0.013 0.000 2.568 70 V HA -0.106 4.014 4.120 0.000 0.000 0.253 70 V C 2.081 178.131 176.094 -0.073 0.000 1.072 70 V CA 1.912 64.195 62.300 -0.028 0.000 1.084 70 V CB -1.135 30.672 31.823 -0.026 0.000 0.676 70 V HN 0.778 nan 8.190 nan 0.000 0.469 71 S N -0.115 115.496 115.700 -0.147 0.000 2.423 71 S HA -0.110 4.360 4.470 0.000 0.000 0.231 71 S C 1.724 176.099 174.600 -0.374 0.000 1.014 71 S CA 1.530 59.560 58.200 -0.284 0.000 0.965 71 S CB -0.533 62.425 63.200 -0.403 0.000 0.785 71 S HN 0.837 nan 8.310 nan 0.000 0.495 72 H N 0.304 119.356 119.070 -0.031 0.000 2.622 72 H HA 0.240 4.796 4.556 0.000 0.000 0.269 72 H C 2.007 177.321 175.328 -0.023 0.000 0.977 72 H CA 0.145 56.174 56.048 -0.031 0.000 1.179 72 H CB -0.092 29.645 29.762 -0.041 0.000 1.458 72 H HN 0.472 nan 8.280 nan 0.000 0.531 73 Q N 1.611 121.444 119.800 0.055 0.000 2.062 73 Q HA -0.272 4.068 4.340 0.000 0.000 0.209 73 Q C 2.308 178.323 176.000 0.025 0.000 0.996 73 Q CA 2.281 58.105 55.803 0.035 0.000 0.859 73 Q CB 0.146 28.891 28.738 0.011 0.000 0.920 73 Q HN 0.490 nan 8.270 nan 0.000 0.415 74 Q N -0.670 119.137 119.800 0.012 0.000 2.020 74 Q HA -0.190 4.150 4.340 0.000 0.000 0.202 74 Q C 2.006 178.012 176.000 0.010 0.000 0.982 74 Q CA 1.552 57.358 55.803 0.005 0.000 0.838 74 Q CB -0.317 28.417 28.738 -0.006 0.000 0.899 74 Q HN 0.487 nan 8.270 nan 0.000 0.423 75 A N 0.963 123.797 122.820 0.023 0.000 1.883 75 A HA -0.213 4.107 4.320 0.000 0.000 0.217 75 A C 2.046 179.639 177.584 0.015 0.000 1.186 75 A CA 1.544 53.595 52.037 0.024 0.000 0.624 75 A CB -0.992 18.040 19.000 0.053 0.000 0.822 75 A HN 0.527 nan 8.150 nan 0.000 0.444 76 L N 0.145 121.385 121.223 0.030 0.000 1.990 76 L HA -0.204 4.136 4.340 0.000 0.000 0.213 76 L C 2.380 179.256 176.870 0.010 0.000 1.072 76 L CA 2.130 56.982 54.840 0.019 0.000 0.755 76 L CB -0.588 41.489 42.059 0.031 0.000 0.889 76 L HN 0.464 nan 8.230 nan 0.000 0.432 77 L N -0.968 120.261 121.223 0.011 0.000 2.012 77 L HA -0.230 4.110 4.340 0.000 0.000 0.210 77 L C 2.474 179.339 176.870 -0.008 0.000 1.073 77 L CA 1.792 56.635 54.840 0.004 0.000 0.748 77 L CB -1.029 41.032 42.059 0.003 0.000 0.891 77 L HN 0.324 nan 8.230 nan 0.000 0.431 78 E N -0.436 119.755 120.200 -0.015 0.000 2.118 78 E HA -0.259 4.092 4.350 0.000 0.000 0.195 78 E C 2.350 178.912 176.600 -0.064 0.000 0.992 78 E CA 1.580 57.961 56.400 -0.031 0.000 0.804 78 E CB -0.319 29.365 29.700 -0.027 0.000 0.741 78 E HN 0.515 nan 8.360 nan 0.000 0.458 79 C N 0.664 119.920 119.300 -0.073 0.000 2.413 79 C HA -0.142 4.318 4.460 0.000 0.000 0.277 79 C C 2.528 177.420 174.990 -0.163 0.000 1.228 79 C CA 0.774 59.705 59.018 -0.145 0.000 1.731 79 C CB -1.006 26.686 27.740 -0.079 0.000 2.042 79 C HN 0.378 nan 8.230 nan 0.000 0.468 80 L N 0.878 122.081 121.223 -0.033 0.000 2.042 80 L HA -0.182 4.158 4.340 0.000 0.000 0.210 80 L C 2.767 179.671 176.870 0.057 0.000 1.076 80 L CA 2.210 57.077 54.840 0.044 0.000 0.749 80 L CB -0.870 41.224 42.059 0.060 0.000 0.893 80 L HN 0.436 nan 8.230 nan 0.000 0.432 81 K N 0.307 120.717 120.400 0.017 0.000 2.155 81 K HA -0.151 4.169 4.320 0.000 0.000 0.203 81 K C 2.331 178.963 176.600 0.053 0.000 1.052 81 K CA 1.518 57.828 56.287 0.038 0.000 0.948 81 K CB 0.037 32.538 32.500 0.002 0.000 0.728 81 K HN 0.381 nan 8.250 nan 0.000 0.448 82 S N -0.164 115.515 115.700 -0.035 0.000 2.406 82 S HA -0.123 4.347 4.470 0.000 0.000 0.228 82 S C 1.719 176.326 174.600 0.013 0.000 1.020 82 S CA 0.656 58.825 58.200 -0.052 0.000 0.965 82 S CB -0.490 62.630 63.200 -0.133 0.000 0.798 82 S HN 0.388 nan 8.310 nan 0.000 0.488 83 H N 0.840 119.942 119.070 0.054 0.000 2.457 83 H HA 0.125 4.681 4.556 0.000 0.000 0.294 83 H C 0.889 176.247 175.328 0.050 0.000 1.064 83 H CA 0.955 57.027 56.048 0.040 0.000 1.330 83 H CB -0.818 28.965 29.762 0.034 0.000 1.395 83 H HN 0.548 nan 8.280 nan 0.000 0.541 84 H N 3.054 122.201 119.070 0.128 0.000 2.929 84 H HA -0.012 4.544 4.556 0.000 0.000 0.317 84 H C -1.470 173.904 175.328 0.077 0.000 1.031 84 H CA -1.487 54.621 56.048 0.101 0.000 1.466 84 H CB 1.322 31.140 29.762 0.093 0.000 1.482 84 H HN 0.102 nan 8.280 nan 0.000 0.561 85 P HA -0.104 nan 4.420 nan 0.000 0.236 85 P C -0.264 176.927 177.300 -0.182 0.000 1.172 85 P CA 1.177 64.174 63.100 -0.171 0.000 0.759 85 P CB -0.011 31.551 31.700 -0.230 0.000 0.843 86 Y N -1.317 119.170 120.300 0.311 0.000 2.779 86 Y HA 0.216 4.766 4.550 0.000 0.000 0.251 86 Y C 0.775 176.811 175.900 0.226 0.000 1.145 86 Y CA -0.470 57.781 58.100 0.251 0.000 1.201 86 Y CB -0.106 38.492 38.460 0.230 0.000 1.281 86 Y HN -0.168 nan 8.280 nan 0.000 0.563 87 Q N 0.001 120.045 119.800 0.407 0.000 2.457 87 Q HA -0.244 4.096 4.340 0.000 0.000 0.283 87 Q C 0.229 176.208 176.000 -0.035 0.000 1.234 87 Q CA 1.387 57.288 55.803 0.163 0.000 0.877 87 Q CB -1.921 26.879 28.738 0.102 0.000 1.250 87 Q HN 0.364 nan 8.270 nan 0.000 0.481 88 T N 1.014 115.355 114.554 -0.356 0.000 3.532 88 T HA 0.266 4.616 4.350 0.000 0.000 0.241 88 T C -2.330 171.908 174.700 -0.770 0.000 1.238 88 T CA -1.238 60.605 62.100 -0.430 0.000 1.405 88 T CB 0.623 69.394 68.868 -0.162 0.000 0.971 88 T HN 0.147 nan 8.240 nan 0.000 0.640 89 P HA 0.223 nan 4.420 nan 0.000 0.275 89 P C -0.062 177.152 177.300 -0.144 0.000 1.228 89 P CA -0.226 62.680 63.100 -0.324 0.000 0.786 89 P CB 0.915 32.562 31.700 -0.089 0.000 0.927 90 E N 1.772 121.934 120.200 -0.064 0.000 2.346 90 E HA 0.119 4.469 4.350 0.000 0.000 0.317 90 E C -0.770 175.821 176.600 -0.015 0.000 1.404 90 E CA -0.492 55.885 56.400 -0.038 0.000 1.534 90 E CB -0.330 29.356 29.700 -0.023 0.000 1.309 90 E HN 0.235 nan 8.360 nan 0.000 0.499 91 L N 3.165 124.376 121.223 -0.020 0.000 2.265 91 L HA 0.397 4.738 4.340 0.000 0.000 0.289 91 L C -0.736 176.133 176.870 -0.002 0.000 1.033 91 L CA -0.415 54.422 54.840 -0.004 0.000 0.814 91 L CB 0.925 42.980 42.059 -0.008 0.000 1.203 91 L HN 0.217 nan 8.230 nan 0.000 0.423 92 L N 5.155 126.381 121.223 0.005 0.000 2.410 92 L HA 0.634 4.975 4.340 0.000 0.000 0.270 92 L C -0.783 176.094 176.870 0.012 0.000 0.983 92 L CA -0.899 53.945 54.840 0.007 0.000 0.822 92 L CB 2.262 44.325 42.059 0.007 0.000 1.285 92 L HN 0.104 nan 8.230 nan 0.000 0.409 93 V N 4.163 124.085 119.914 0.012 0.000 2.394 93 V HA 0.455 4.576 4.120 0.000 0.000 0.282 93 V C -0.037 176.067 176.094 0.017 0.000 1.031 93 V CA -0.406 61.904 62.300 0.016 0.000 0.881 93 V CB 1.725 33.557 31.823 0.014 0.000 0.982 93 V HN 0.488 nan 8.190 nan 0.000 0.451 94 L N 7.602 128.838 121.223 0.021 0.000 2.322 94 L HA 0.551 4.891 4.340 0.000 0.000 0.281 94 L C -2.184 174.701 176.870 0.026 0.000 1.014 94 L CA -1.701 53.152 54.840 0.022 0.000 0.815 94 L CB 2.235 44.308 42.059 0.024 0.000 1.247 94 L HN 0.440 nan 8.230 nan 0.000 0.421 95 P HA 0.212 nan 4.420 nan 0.000 0.276 95 P C -0.985 176.336 177.300 0.034 0.000 1.244 95 P CA -0.333 62.783 63.100 0.026 0.000 0.801 95 P CB 1.948 33.660 31.700 0.021 0.000 1.006 96 V N 1.891 121.829 119.914 0.039 0.000 2.531 96 V HA 0.227 4.347 4.120 0.000 0.000 0.301 96 V C 1.364 177.491 176.094 0.055 0.000 1.034 96 V CA -0.159 62.172 62.300 0.052 0.000 0.865 96 V CB 1.459 33.319 31.823 0.060 0.000 0.995 96 V HN 0.761 nan 8.190 nan 0.000 0.424 97 T N -0.012 114.585 114.554 0.072 0.000 3.044 97 T HA 0.222 4.572 4.350 0.000 0.000 0.250 97 T C 0.294 175.080 174.700 0.143 0.000 1.081 97 T CA 0.447 62.597 62.100 0.084 0.000 1.040 97 T CB -0.142 68.772 68.868 0.076 0.000 0.962 97 T HN 0.743 nan 8.240 nan 0.000 0.506 98 H N -1.043 118.047 119.070 0.033 0.000 3.123 98 H HA 0.538 5.094 4.556 0.000 0.000 0.346 98 H C -0.833 174.527 175.328 0.052 0.000 1.138 98 H CA -0.504 55.567 56.048 0.039 0.000 1.273 98 H CB 1.433 31.213 29.762 0.030 0.000 1.926 98 H HN 0.305 nan 8.280 nan 0.000 0.524 99 G N 2.745 111.469 108.800 -0.127 0.000 2.482 99 G HA2 0.219 4.179 3.960 0.000 0.000 0.317 99 G HA3 0.219 4.179 3.960 0.000 0.000 0.317 99 G C -1.056 173.856 174.900 0.019 0.000 1.241 99 G CA -0.773 44.363 45.100 0.059 0.000 0.967 99 G HN 0.751 nan 8.290 nan 0.000 0.482 100 D N 0.816 121.327 120.400 0.185 0.000 2.533 100 D HA -0.033 4.607 4.640 0.000 0.000 0.236 100 D C 1.357 177.740 176.300 0.139 0.000 1.137 100 D CA 0.354 54.464 54.000 0.183 0.000 0.867 100 D CB 0.958 41.859 40.800 0.169 0.000 1.170 100 D HN 0.217 nan 8.370 nan 0.000 0.474 101 T N 3.282 117.891 114.554 0.090 0.000 2.788 101 T HA -0.139 4.211 4.350 0.000 0.000 0.268 101 T C 1.180 175.930 174.700 0.083 0.000 1.044 101 T CA 0.938 63.069 62.100 0.052 0.000 1.139 101 T CB 0.069 68.961 68.868 0.040 0.000 0.867 101 T HN 0.508 nan 8.240 nan 0.000 0.454 102 D N 0.036 120.501 120.400 0.109 0.000 2.149 102 D HA -0.061 4.579 4.640 0.000 0.000 0.201 102 D C 1.807 178.208 176.300 0.168 0.000 0.972 102 D CA 0.837 54.905 54.000 0.114 0.000 0.835 102 D CB -0.272 40.584 40.800 0.093 0.000 0.966 102 D HN 0.400 nan 8.370 nan 0.000 0.476 103 Y N 1.948 122.304 120.300 0.093 0.000 2.181 103 Y HA -0.148 4.402 4.550 0.000 0.000 0.288 103 Y C 2.227 178.258 175.900 0.219 0.000 1.146 103 Y CA 1.222 59.415 58.100 0.155 0.000 1.164 103 Y CB -0.436 38.095 38.460 0.117 0.000 0.982 103 Y HN -0.129 nan 8.280 nan 0.000 0.515 104 L N -1.049 120.238 121.223 0.108 0.000 2.201 104 L HA -0.197 4.143 4.340 0.000 0.000 0.212 104 L C 2.499 179.341 176.870 -0.046 0.000 1.105 104 L CA 1.217 56.052 54.840 -0.008 0.000 0.775 104 L CB -0.638 41.446 42.059 0.042 0.000 0.913 104 L HN 0.132 nan 8.230 nan 0.000 0.440 105 S N -0.725 114.983 115.700 0.013 0.000 2.368 105 S HA -0.237 4.233 4.470 0.000 0.000 0.225 105 S C 1.536 176.143 174.600 0.012 0.000 1.030 105 S CA 1.566 59.775 58.200 0.014 0.000 0.999 105 S CB -0.345 62.884 63.200 0.049 0.000 0.844 105 S HN 0.639 nan 8.310 nan 0.000 0.459 106 W N 2.053 123.255 121.300 -0.163 0.000 2.418 106 W HA 0.067 4.727 4.660 0.000 0.000 0.292 106 W C 1.809 178.195 176.519 -0.221 0.000 1.213 106 W CA 0.600 57.844 57.345 -0.170 0.000 1.283 106 W CB -0.527 28.830 29.460 -0.171 0.000 1.119 106 W HN 0.253 nan 8.180 nan 0.000 0.542 107 L N 1.509 122.475 121.223 -0.427 0.000 2.012 107 L HA -0.288 4.052 4.340 0.000 0.000 0.210 107 L C 2.373 178.968 176.870 -0.459 0.000 1.073 107 L CA 2.334 56.787 54.840 -0.646 0.000 0.748 107 L CB -0.984 40.816 42.059 -0.432 0.000 0.891 107 L HN 0.038 nan 8.230 nan 0.000 0.431 108 N N -0.008 118.533 118.700 -0.264 0.000 2.043 108 N HA -0.212 4.528 4.740 0.000 0.000 0.193 108 N C 1.831 177.228 175.510 -0.188 0.000 1.037 108 N CA 1.694 54.645 53.050 -0.166 0.000 0.851 108 N CB -0.294 38.138 38.487 -0.092 0.000 1.027 108 N HN 0.536 nan 8.380 nan 0.000 0.422 109 A N 1.142 123.843 122.820 -0.199 0.000 1.940 109 A HA -0.059 4.261 4.320 0.000 0.000 0.219 109 A C 1.434 178.869 177.584 -0.248 0.000 1.176 109 A CA 0.883 52.819 52.037 -0.167 0.000 0.631 109 A CB -0.476 18.464 19.000 -0.100 0.000 0.814 109 A HN 0.254 nan 8.150 nan 0.000 0.446 110 S N -1.101 114.323 115.700 -0.460 0.000 2.576 110 S HA 0.373 4.844 4.470 0.000 0.000 0.272 110 S C 1.000 175.407 174.600 -0.322 0.000 1.352 110 S CA 0.416 58.330 58.200 -0.476 0.000 1.021 110 S CB 0.638 63.336 63.200 -0.836 0.000 0.887 110 S HN 0.690 nan 8.310 nan 0.000 0.542 111 L N -2.490 118.567 121.223 -0.276 0.000 3.704 111 L HA -0.242 4.099 4.340 0.000 0.000 0.396 111 L C 0.315 177.094 176.870 -0.152 0.000 0.713 111 L CA 1.198 55.869 54.840 -0.282 0.000 2.823 111 L CB -1.100 40.773 42.059 -0.309 0.000 0.891 111 L HN 0.538 nan 8.230 nan 0.000 0.687 112 R N 0.000 120.450 120.500 -0.083 0.000 2.786 112 R HA 0.000 4.340 4.340 0.000 0.000 0.208 112 R CA 0.000 56.035 56.100 -0.108 0.000 0.921 112 R CB 0.000 30.254 30.300 -0.076 0.000 0.687 112 R HN 0.000 nan 8.270 nan 0.000 0.535