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 1yce_1_Q DATA FIRST_RESID 1 DATA SEQUENCE MDMLFAKTVV LAASAVGAGT AMIAGIGPGV GQGYAAGKAV ESVARQPEAK DATA SEQUENCE GDIISTMVLG QAVAESTGIY SLVIALILLY ANPFVGLLG 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 0.000 176.301 176.300 0.002 0.000 1.140 1 M CA 0.000 55.259 55.300 -0.069 0.000 0.988 1 M CB 0.000 32.487 32.600 -0.188 0.000 1.302 2 D N 2.331 122.773 120.400 0.071 0.000 2.383 2 D HA 0.245 4.885 4.640 0.001 0.000 0.248 2 D C 0.491 176.844 176.300 0.089 0.000 1.170 2 D CA -0.465 53.583 54.000 0.080 0.000 0.977 2 D CB 0.778 41.633 40.800 0.092 0.000 1.120 2 D HN 0.702 nan 8.370 nan 0.000 0.481 3 M N 0.472 120.113 119.600 0.069 0.000 2.288 3 M HA 0.074 4.555 4.480 0.001 0.000 0.266 3 M C 1.490 177.840 176.300 0.083 0.000 1.072 3 M CA 0.850 56.185 55.300 0.059 0.000 1.132 3 M CB -0.652 31.973 32.600 0.042 0.000 1.386 3 M HN 0.500 nan 8.290 nan 0.000 0.432 4 L N -0.474 120.804 121.223 0.093 0.000 2.056 4 L HA -0.094 4.247 4.340 0.001 0.000 0.207 4 L C 2.145 179.108 176.870 0.155 0.000 1.078 4 L CA 1.864 56.758 54.840 0.090 0.000 0.749 4 L CB -1.056 41.035 42.059 0.054 0.000 0.901 4 L HN 0.459 nan 8.230 nan 0.000 0.433 5 F N -0.419 119.531 119.950 -0.000 0.000 2.134 5 F HA -0.247 4.280 4.527 0.000 0.000 0.299 5 F C 2.305 178.102 175.800 -0.005 0.000 1.097 5 F CA 0.895 58.893 58.000 -0.003 0.000 1.264 5 F CB 0.014 39.012 39.000 -0.004 0.000 1.001 5 F HN 0.228 nan 8.300 nan 0.000 0.479 6 A N 0.584 123.513 122.820 0.182 0.000 1.865 6 A HA -0.242 4.079 4.320 0.001 0.000 0.217 6 A C 2.119 179.749 177.584 0.078 0.000 1.191 6 A CA 1.947 54.013 52.037 0.048 0.000 0.623 6 A CB -0.716 18.288 19.000 0.007 0.000 0.826 6 A HN 0.390 nan 8.150 nan 0.000 0.444 7 K N -0.980 119.473 120.400 0.089 0.000 2.026 7 K HA -0.110 4.210 4.320 0.001 0.000 0.208 7 K C 2.171 178.822 176.600 0.084 0.000 1.048 7 K CA 1.754 58.087 56.287 0.078 0.000 0.929 7 K CB -0.526 32.013 32.500 0.066 0.000 0.713 7 K HN 0.492 nan 8.250 nan 0.000 0.439 8 T N 1.187 115.805 114.554 0.106 0.000 2.635 8 T HA -0.162 4.188 4.350 0.001 0.000 0.267 8 T C 1.959 176.719 174.700 0.099 0.000 1.040 8 T CA 1.776 63.931 62.100 0.091 0.000 1.156 8 T CB -0.344 68.573 68.868 0.081 0.000 0.863 8 T HN 0.229 nan 8.240 nan 0.000 0.430 9 V N 0.589 120.591 119.914 0.147 0.000 2.548 9 V HA -0.029 4.091 4.120 0.001 0.000 0.249 9 V C 2.286 178.400 176.094 0.034 0.000 1.055 9 V CA 1.228 63.589 62.300 0.101 0.000 1.065 9 V CB -0.632 31.267 31.823 0.126 0.000 0.681 9 V HN 0.339 nan 8.190 nan 0.000 0.462 10 V N 0.278 120.208 119.914 0.025 0.000 2.358 10 V HA -0.161 3.960 4.120 0.001 0.000 0.246 10 V C 2.551 178.677 176.094 0.053 0.000 1.047 10 V CA 2.457 64.757 62.300 -0.000 0.000 1.035 10 V CB -0.365 31.470 31.823 0.020 0.000 0.658 10 V HN 0.545 nan 8.190 nan 0.000 0.452 11 L N -0.264 120.998 121.223 0.065 0.000 2.109 11 L HA -0.079 4.262 4.340 0.001 0.000 0.207 11 L C 2.724 179.617 176.870 0.039 0.000 1.086 11 L CA 1.347 56.223 54.840 0.060 0.000 0.760 11 L CB -0.816 41.269 42.059 0.044 0.000 0.910 11 L HN 0.347 nan 8.230 nan 0.000 0.437 12 A N 0.351 123.190 122.820 0.032 0.000 1.908 12 A HA -0.221 4.100 4.320 0.001 0.000 0.218 12 A C 2.528 180.124 177.584 0.019 0.000 1.181 12 A CA 1.930 53.980 52.037 0.022 0.000 0.627 12 A CB -0.716 18.298 19.000 0.025 0.000 0.818 12 A HN 0.404 nan 8.150 nan 0.000 0.445 13 A N -0.726 122.103 122.820 0.015 0.000 1.930 13 A HA -0.033 4.288 4.320 0.001 0.000 0.217 13 A C 2.418 180.021 177.584 0.033 0.000 1.175 13 A CA 1.953 53.993 52.037 0.005 0.000 0.627 13 A CB -0.785 18.193 19.000 -0.037 0.000 0.815 13 A HN 0.458 nan 8.150 nan 0.000 0.443 14 S N 0.042 115.782 115.700 0.066 0.000 2.368 14 S HA -0.064 4.406 4.470 0.001 0.000 0.225 14 S C 2.313 176.944 174.600 0.052 0.000 1.030 14 S CA 1.179 59.442 58.200 0.105 0.000 0.999 14 S CB -0.480 62.808 63.200 0.148 0.000 0.844 14 S HN 0.801 nan 8.310 nan 0.000 0.459 15 A N 1.218 124.054 122.820 0.027 0.000 1.883 15 A HA -0.076 4.245 4.320 0.001 0.000 0.217 15 A C 2.358 179.950 177.584 0.013 0.000 1.186 15 A CA 1.684 53.726 52.037 0.008 0.000 0.624 15 A CB -0.988 18.011 19.000 -0.000 0.000 0.822 15 A HN 0.345 nan 8.150 nan 0.000 0.444 16 V N -0.110 119.814 119.914 0.017 0.000 2.343 16 V HA -0.178 3.943 4.120 0.001 0.000 0.247 16 V C 2.817 178.924 176.094 0.023 0.000 1.051 16 V CA 1.979 64.289 62.300 0.016 0.000 1.036 16 V CB -1.450 30.380 31.823 0.012 0.000 0.654 16 V HN 0.627 nan 8.190 nan 0.000 0.451 17 G N -0.472 108.348 108.800 0.034 0.000 2.418 17 G HA2 -0.210 3.751 3.960 0.001 0.000 0.217 17 G HA3 -0.210 3.751 3.960 0.001 0.000 0.217 17 G C 1.776 176.702 174.900 0.043 0.000 1.158 17 G CA 1.084 46.211 45.100 0.046 0.000 0.771 17 G HN 0.604 nan 8.290 nan 0.000 0.545 18 A N 0.922 123.765 122.820 0.039 0.000 1.877 18 A HA 0.152 4.472 4.320 0.001 0.000 0.216 18 A C 2.738 180.338 177.584 0.026 0.000 1.186 18 A CA 2.153 54.209 52.037 0.031 0.000 0.620 18 A CB -1.167 17.843 19.000 0.016 0.000 0.822 18 A HN 0.545 nan 8.150 nan 0.000 0.443 19 G N -1.184 107.628 108.800 0.020 0.000 2.422 19 G HA2 -0.149 3.812 3.960 0.001 0.000 0.218 19 G HA3 -0.149 3.812 3.960 0.001 0.000 0.218 19 G C 1.558 176.470 174.900 0.020 0.000 1.146 19 G CA 1.679 46.789 45.100 0.018 0.000 0.769 19 G HN 0.443 nan 8.290 nan 0.000 0.547 20 T N 1.746 116.313 114.554 0.022 0.000 2.746 20 T HA 0.011 4.361 4.350 0.001 0.000 0.267 20 T C 2.826 177.543 174.700 0.027 0.000 1.039 20 T CA 1.462 63.575 62.100 0.022 0.000 1.142 20 T CB -0.413 68.469 68.868 0.023 0.000 0.866 20 T HN 0.373 nan 8.240 nan 0.000 0.444 21 A N 1.980 124.820 122.820 0.033 0.000 1.948 21 A HA -0.098 4.223 4.320 0.001 0.000 0.220 21 A C 2.209 179.815 177.584 0.036 0.000 1.177 21 A CA 1.386 53.447 52.037 0.040 0.000 0.636 21 A CB -0.607 18.422 19.000 0.047 0.000 0.815 21 A HN 0.336 nan 8.150 nan 0.000 0.449 22 M N -0.481 119.137 119.600 0.031 0.000 2.549 22 M HA 0.035 4.515 4.480 0.001 0.000 0.260 22 M C 1.795 178.107 176.300 0.020 0.000 1.076 22 M CA 0.703 56.019 55.300 0.026 0.000 1.090 22 M CB -1.124 31.490 32.600 0.024 0.000 1.418 22 M HN 0.445 nan 8.290 nan 0.000 0.486 23 I N 0.342 120.924 120.570 0.020 0.000 2.423 23 I HA -0.253 3.917 4.170 0.001 0.000 0.254 23 I C 2.476 178.602 176.117 0.014 0.000 1.151 23 I CA 0.926 62.236 61.300 0.015 0.000 1.421 23 I CB -0.571 37.438 38.000 0.015 0.000 1.079 23 I HN 0.226 nan 8.210 nan 0.000 0.431 24 A N 1.105 123.936 122.820 0.018 0.000 2.032 24 A HA -0.188 4.132 4.320 0.001 0.000 0.221 24 A C 2.394 179.979 177.584 0.003 0.000 1.165 24 A CA 1.798 53.843 52.037 0.014 0.000 0.645 24 A CB -1.349 17.666 19.000 0.024 0.000 0.807 24 A HN 0.490 nan 8.150 nan 0.000 0.453 25 G N -0.148 108.655 108.800 0.003 0.000 2.527 25 G HA2 -0.161 3.800 3.960 0.001 0.000 0.219 25 G HA3 -0.161 3.800 3.960 0.001 0.000 0.219 25 G C 1.351 176.250 174.900 -0.002 0.000 1.117 25 G CA 0.955 46.054 45.100 -0.002 0.000 0.759 25 G HN 0.551 nan 8.290 nan 0.000 0.556 26 I N 1.112 121.683 120.570 0.001 0.000 2.226 26 I HA -0.116 4.055 4.170 0.001 0.000 0.245 26 I C 3.043 179.159 176.117 -0.001 0.000 1.100 26 I CA 1.042 62.343 61.300 0.002 0.000 1.374 26 I CB -0.383 37.619 38.000 0.003 0.000 1.057 26 I HN 0.233 nan 8.210 nan 0.000 0.413 27 G N 1.501 110.298 108.800 -0.005 0.000 2.453 27 G HA2 -0.171 3.790 3.960 0.001 0.000 0.215 27 G HA3 -0.171 3.790 3.960 0.001 0.000 0.215 27 G C -0.518 174.376 174.900 -0.010 0.000 1.201 27 G CA 0.755 45.849 45.100 -0.009 0.000 0.784 27 G HN 0.288 nan 8.290 nan 0.000 0.545 28 P HA -0.070 nan 4.420 nan 0.000 0.216 28 P C 2.115 179.415 177.300 -0.000 0.000 1.150 28 P CA 1.776 64.867 63.100 -0.015 0.000 0.843 28 P CB -0.449 31.233 31.700 -0.030 0.000 0.787 29 G N -0.474 108.327 108.800 0.002 0.000 2.440 29 G HA2 -0.233 3.727 3.960 0.001 0.000 0.218 29 G HA3 -0.233 3.727 3.960 0.001 0.000 0.218 29 G C 1.609 176.521 174.900 0.021 0.000 1.154 29 G CA 0.825 45.930 45.100 0.010 0.000 0.767 29 G HN 0.161 nan 8.290 nan 0.000 0.552 30 V N 1.399 121.325 119.914 0.020 0.000 2.244 30 V HA -0.034 4.087 4.120 0.001 0.000 0.244 30 V C 3.142 179.269 176.094 0.055 0.000 1.042 30 V CA 2.130 64.448 62.300 0.031 0.000 1.006 30 V CB -1.139 30.692 31.823 0.013 0.000 0.641 30 V HN 0.429 nan 8.190 nan 0.000 0.446 31 G N -1.120 107.702 108.800 0.038 0.000 2.402 31 G HA2 -0.243 3.717 3.960 0.001 0.000 0.216 31 G HA3 -0.243 3.717 3.960 0.001 0.000 0.216 31 G C 1.498 176.459 174.900 0.102 0.000 1.162 31 G CA 0.711 45.845 45.100 0.057 0.000 0.777 31 G HN 0.562 nan 8.290 nan 0.000 0.539 32 Q N 0.038 119.874 119.800 0.060 0.000 2.167 32 Q HA 0.017 4.358 4.340 0.001 0.000 0.202 32 Q C 2.784 178.816 176.000 0.053 0.000 0.970 32 Q CA 0.879 56.711 55.803 0.049 0.000 0.855 32 Q CB -0.233 28.517 28.738 0.021 0.000 0.911 32 Q HN 0.457 nan 8.270 nan 0.000 0.438 33 G N 0.109 108.945 108.800 0.061 0.000 2.408 33 G HA2 -0.292 3.668 3.960 0.001 0.000 0.217 33 G HA3 -0.292 3.668 3.960 0.001 0.000 0.217 33 G C 1.153 176.088 174.900 0.058 0.000 1.150 33 G CA 0.553 45.681 45.100 0.048 0.000 0.776 33 G HN 0.351 nan 8.290 nan 0.000 0.542 34 Y N 2.051 122.347 120.300 -0.006 0.000 2.097 34 Y HA -0.094 4.456 4.550 0.001 0.000 0.282 34 Y C 2.956 178.853 175.900 -0.005 0.000 1.152 34 Y CA 1.835 59.932 58.100 -0.005 0.000 1.136 34 Y CB -0.495 37.962 38.460 -0.005 0.000 0.975 34 Y HN 0.242 nan 8.280 nan 0.000 0.498 35 A N 0.566 123.422 122.820 0.060 0.000 1.948 35 A HA -0.205 4.116 4.320 0.001 0.000 0.220 35 A C 2.411 179.937 177.584 -0.097 0.000 1.177 35 A CA 2.195 54.216 52.037 -0.026 0.000 0.636 35 A CB -1.585 17.447 19.000 0.054 0.000 0.815 35 A HN 0.673 nan 8.150 nan 0.000 0.449 36 A N -0.624 122.157 122.820 -0.064 0.000 1.933 36 A HA 0.144 4.465 4.320 0.001 0.000 0.218 36 A C 2.405 179.929 177.584 -0.100 0.000 1.175 36 A CA 1.882 53.882 52.037 -0.063 0.000 0.628 36 A CB -1.324 17.656 19.000 -0.033 0.000 0.814 36 A HN 0.730 nan 8.150 nan 0.000 0.444 37 G N -0.093 108.619 108.800 -0.148 0.000 2.418 37 G HA2 -0.197 3.764 3.960 0.001 0.000 0.217 37 G HA3 -0.197 3.764 3.960 0.001 0.000 0.217 37 G C 1.577 176.354 174.900 -0.205 0.000 1.158 37 G CA 1.024 46.023 45.100 -0.169 0.000 0.771 37 G HN 0.407 nan 8.290 nan 0.000 0.545 38 K N 1.115 121.327 120.400 -0.314 0.000 2.097 38 K HA 0.060 4.381 4.320 0.001 0.000 0.206 38 K C 2.813 179.332 176.600 -0.134 0.000 1.049 38 K CA 1.148 57.285 56.287 -0.251 0.000 0.933 38 K CB -0.841 31.472 32.500 -0.311 0.000 0.717 38 K HN 0.276 nan 8.250 nan 0.000 0.442 39 A N 1.189 123.943 122.820 -0.111 0.000 1.933 39 A HA -0.113 4.208 4.320 0.001 0.000 0.218 39 A C 2.549 180.099 177.584 -0.057 0.000 1.175 39 A CA 1.517 53.514 52.037 -0.066 0.000 0.628 39 A CB -0.651 18.318 19.000 -0.051 0.000 0.814 39 A HN 0.053 nan 8.150 nan 0.000 0.444 40 V N 0.118 119.994 119.914 -0.064 0.000 2.261 40 V HA -0.290 3.831 4.120 0.001 0.000 0.246 40 V C 2.574 178.641 176.094 -0.046 0.000 1.047 40 V CA 2.355 64.625 62.300 -0.050 0.000 1.015 40 V CB -0.722 31.071 31.823 -0.051 0.000 0.642 40 V HN 0.807 nan 8.190 nan 0.000 0.446 41 E N 0.138 120.303 120.200 -0.058 0.000 2.097 41 E HA -0.243 4.108 4.350 0.001 0.000 0.196 41 E C 2.220 178.797 176.600 -0.039 0.000 1.000 41 E CA 1.945 58.315 56.400 -0.050 0.000 0.804 41 E CB -0.115 29.547 29.700 -0.065 0.000 0.740 41 E HN 0.606 nan 8.360 nan 0.000 0.454 42 S N 0.073 115.747 115.700 -0.042 0.000 2.414 42 S HA -0.094 4.377 4.470 0.001 0.000 0.227 42 S C 2.070 176.655 174.600 -0.024 0.000 1.022 42 S CA 0.997 59.179 58.200 -0.031 0.000 0.958 42 S CB 0.100 63.282 63.200 -0.031 0.000 0.797 42 S HN 0.373 nan 8.310 nan 0.000 0.493 43 V N 0.829 120.728 119.914 -0.025 0.000 2.667 43 V HA 0.032 4.152 4.120 0.001 0.000 0.252 43 V C 2.429 178.513 176.094 -0.017 0.000 1.065 43 V CA 1.167 63.456 62.300 -0.019 0.000 1.083 43 V CB -1.564 30.248 31.823 -0.018 0.000 0.692 43 V HN 0.416 nan 8.190 nan 0.000 0.468 44 A N 0.722 123.530 122.820 -0.019 0.000 1.902 44 A HA -0.179 4.142 4.320 0.001 0.000 0.217 44 A C 2.432 180.008 177.584 -0.014 0.000 1.181 44 A CA 2.134 54.161 52.037 -0.016 0.000 0.623 44 A CB -0.515 18.474 19.000 -0.018 0.000 0.818 44 A HN 0.488 nan 8.150 nan 0.000 0.443 45 R N -0.262 120.229 120.500 -0.015 0.000 2.062 45 R HA -0.021 4.319 4.340 0.001 0.000 0.229 45 R C 0.377 176.671 176.300 -0.010 0.000 1.128 45 R CA 1.584 57.677 56.100 -0.012 0.000 0.960 45 R CB 0.039 30.331 30.300 -0.014 0.000 0.855 45 R HN 0.680 nan 8.270 nan 0.000 0.432 46 Q N -0.534 119.259 119.800 -0.011 0.000 3.244 46 Q HA 0.252 4.592 4.340 0.001 0.000 0.249 46 Q C -2.491 173.503 176.000 -0.009 0.000 0.951 46 Q CA -1.773 54.025 55.803 -0.009 0.000 0.740 46 Q CB 1.813 30.547 28.738 -0.008 0.000 1.334 46 Q HN 0.164 nan 8.270 nan 0.000 0.448 47 P HA -0.155 nan 4.420 nan 0.000 0.230 47 P C 0.285 177.581 177.300 -0.007 0.000 1.158 47 P CA 1.066 64.160 63.100 -0.009 0.000 0.769 47 P CB 0.465 32.160 31.700 -0.008 0.000 0.807 48 E N 1.174 121.370 120.200 -0.006 0.000 2.153 48 E HA -0.063 4.287 4.350 0.001 0.000 0.194 48 E C 1.923 178.519 176.600 -0.005 0.000 0.988 48 E CA 1.331 57.728 56.400 -0.005 0.000 0.811 48 E CB -1.173 28.525 29.700 -0.004 0.000 0.746 48 E HN 0.222 nan 8.360 nan 0.000 0.466 49 A N 0.973 123.789 122.820 -0.006 0.000 2.370 49 A HA 0.095 4.415 4.320 0.001 0.000 0.238 49 A C 1.696 179.276 177.584 -0.007 0.000 1.289 49 A CA 0.019 52.053 52.037 -0.006 0.000 0.885 49 A CB -0.403 18.593 19.000 -0.006 0.000 0.961 49 A HN 0.116 nan 8.150 nan 0.000 0.499 50 K N 0.106 120.502 120.400 -0.008 0.000 2.148 50 K HA -0.101 4.220 4.320 0.001 0.000 0.204 50 K C 1.888 178.483 176.600 -0.008 0.000 1.050 50 K CA 1.439 57.720 56.287 -0.009 0.000 0.942 50 K CB -0.377 32.118 32.500 -0.009 0.000 0.724 50 K HN 0.394 nan 8.250 nan 0.000 0.446 51 G N 0.956 109.753 108.800 -0.006 0.000 2.418 51 G HA2 -0.240 3.720 3.960 0.001 0.000 0.217 51 G HA3 -0.240 3.720 3.960 0.001 0.000 0.217 51 G C 1.076 175.973 174.900 -0.005 0.000 1.158 51 G CA 0.946 46.043 45.100 -0.005 0.000 0.771 51 G HN 0.311 nan 8.290 nan 0.000 0.545 52 D N 0.462 120.859 120.400 -0.004 0.000 2.117 52 D HA -0.035 4.606 4.640 0.001 0.000 0.198 52 D C 2.569 178.866 176.300 -0.005 0.000 0.982 52 D CA 0.327 54.325 54.000 -0.004 0.000 0.828 52 D CB -0.135 40.664 40.800 -0.003 0.000 0.967 52 D HN 0.341 nan 8.370 nan 0.000 0.464 53 I N 0.554 121.119 120.570 -0.008 0.000 2.127 53 I HA -0.259 3.911 4.170 0.001 0.000 0.241 53 I C 2.394 178.505 176.117 -0.011 0.000 1.075 53 I CA 0.941 62.234 61.300 -0.011 0.000 1.334 53 I CB -0.102 37.889 38.000 -0.015 0.000 1.040 53 I HN -0.033 nan 8.210 nan 0.000 0.405 54 I N 0.168 120.732 120.570 -0.010 0.000 2.315 54 I HA -0.266 3.904 4.170 0.001 0.000 0.248 54 I C 2.751 178.864 176.117 -0.006 0.000 1.117 54 I CA 1.551 62.845 61.300 -0.010 0.000 1.404 54 I CB -0.279 37.715 38.000 -0.009 0.000 1.071 54 I HN 0.331 nan 8.210 nan 0.000 0.419 55 S N -0.279 115.419 115.700 -0.005 0.000 2.368 55 S HA -0.168 4.302 4.470 0.001 0.000 0.224 55 S C 1.985 176.585 174.600 -0.001 0.000 1.029 55 S CA 1.744 59.942 58.200 -0.002 0.000 0.988 55 S CB -0.848 62.351 63.200 -0.002 0.000 0.838 55 S HN 0.347 nan 8.310 nan 0.000 0.462 56 T N 2.350 116.904 114.554 -0.001 0.000 2.777 56 T HA 0.027 4.378 4.350 0.001 0.000 0.266 56 T C 1.740 176.442 174.700 0.003 0.000 1.040 56 T CA 1.477 63.578 62.100 0.002 0.000 1.141 56 T CB -0.421 68.448 68.868 0.002 0.000 0.868 56 T HN 0.455 nan 8.240 nan 0.000 0.444 57 M N 0.975 120.574 119.600 -0.002 0.000 2.080 57 M HA -0.123 4.358 4.480 0.001 0.000 0.260 57 M C 2.179 178.480 176.300 0.001 0.000 1.068 57 M CA 1.688 56.986 55.300 -0.002 0.000 1.109 57 M CB -0.341 32.253 32.600 -0.011 0.000 1.342 57 M HN 0.091 nan 8.290 nan 0.000 0.405 58 V N 0.864 120.777 119.914 -0.002 0.000 2.343 58 V HA -0.293 3.827 4.120 0.001 0.000 0.247 58 V C 2.445 178.539 176.094 0.000 0.000 1.051 58 V CA 1.690 63.989 62.300 -0.002 0.000 1.036 58 V CB -0.735 31.086 31.823 -0.003 0.000 0.654 58 V HN 0.570 nan 8.190 nan 0.000 0.451 59 L N 0.257 121.481 121.223 0.002 0.000 1.989 59 L HA -0.142 4.198 4.340 0.001 0.000 0.211 59 L C 2.407 179.279 176.870 0.004 0.000 1.071 59 L CA 2.270 57.112 54.840 0.003 0.000 0.749 59 L CB -0.926 41.136 42.059 0.005 0.000 0.890 59 L HN 0.457 nan 8.230 nan 0.000 0.431 60 G N -1.468 107.337 108.800 0.008 0.000 2.408 60 G HA2 -0.248 3.713 3.960 0.001 0.000 0.217 60 G HA3 -0.248 3.713 3.960 0.001 0.000 0.217 60 G C 1.402 176.309 174.900 0.011 0.000 1.150 60 G CA 0.323 45.431 45.100 0.013 0.000 0.776 60 G HN 0.447 nan 8.290 nan 0.000 0.542 61 Q N 0.096 119.902 119.800 0.009 0.000 2.084 61 Q HA 0.007 4.347 4.340 0.001 0.000 0.202 61 Q C 3.031 179.026 176.000 -0.008 0.000 0.978 61 Q CA 1.117 56.923 55.803 0.005 0.000 0.844 61 Q CB -0.242 28.498 28.738 0.004 0.000 0.898 61 Q HN 0.471 nan 8.270 nan 0.000 0.426 62 A N 0.342 123.157 122.820 -0.008 0.000 1.883 62 A HA -0.177 4.144 4.320 0.001 0.000 0.217 62 A C 2.316 179.885 177.584 -0.025 0.000 1.186 62 A CA 1.585 53.612 52.037 -0.015 0.000 0.624 62 A CB -0.829 18.166 19.000 -0.008 0.000 0.822 62 A HN 0.228 nan 8.150 nan 0.000 0.444 63 V N -0.171 119.733 119.914 -0.016 0.000 2.343 63 V HA -0.257 3.863 4.120 0.001 0.000 0.247 63 V C 2.984 179.054 176.094 -0.040 0.000 1.051 63 V CA 1.948 64.235 62.300 -0.021 0.000 1.036 63 V CB -1.236 30.584 31.823 -0.005 0.000 0.654 63 V HN 0.619 nan 8.190 nan 0.000 0.451 64 A N -0.311 122.491 122.820 -0.030 0.000 2.125 64 A HA -0.209 4.111 4.320 0.001 0.000 0.219 64 A C 2.133 179.677 177.584 -0.067 0.000 1.156 64 A CA 1.744 53.758 52.037 -0.038 0.000 0.671 64 A CB -0.420 18.573 19.000 -0.013 0.000 0.794 64 A HN 0.577 nan 8.150 nan 0.000 0.459 65 E N 0.606 120.761 120.200 -0.075 0.000 2.216 65 E HA -0.106 4.244 4.350 0.001 0.000 0.192 65 E C 2.099 178.592 176.600 -0.178 0.000 0.988 65 E CA 1.222 57.565 56.400 -0.094 0.000 0.834 65 E CB -0.292 29.369 29.700 -0.066 0.000 0.772 65 E HN 0.672 nan 8.360 nan 0.000 0.479 66 S N -0.669 114.885 115.700 -0.243 0.000 2.374 66 S HA -0.256 4.214 4.470 0.001 0.000 0.227 66 S C 2.173 176.208 174.600 -0.942 0.000 1.037 66 S CA 1.874 59.782 58.200 -0.487 0.000 1.024 66 S CB -1.372 61.585 63.200 -0.405 0.000 0.861 66 S HN 0.450 nan 8.310 nan 0.000 0.456 67 T N -1.460 112.713 114.554 -0.636 0.000 2.995 67 T HA 0.205 4.555 4.350 0.001 0.000 0.269 67 T C 1.952 176.520 174.700 -0.221 0.000 1.091 67 T CA 0.927 62.737 62.100 -0.484 0.000 1.128 67 T CB -0.985 67.793 68.868 -0.149 0.000 0.891 67 T HN 0.485 nan 8.240 nan 0.000 0.492 68 G N 1.859 110.551 108.800 -0.180 0.000 2.408 68 G HA2 -0.031 3.930 3.960 0.001 0.000 0.217 68 G HA3 -0.031 3.930 3.960 0.001 0.000 0.217 68 G C 1.448 176.312 174.900 -0.061 0.000 1.150 68 G CA 0.566 45.617 45.100 -0.083 0.000 0.776 68 G HN 0.440 nan 8.290 nan 0.000 0.542 69 I N 0.374 120.874 120.570 -0.116 0.000 2.252 69 I HA -0.081 4.089 4.170 0.001 0.000 0.245 69 I C 2.533 178.709 176.117 0.098 0.000 1.102 69 I CA 0.554 61.836 61.300 -0.030 0.000 1.385 69 I CB -1.276 36.696 38.000 -0.047 0.000 1.064 69 I HN 0.141 nan 8.210 nan 0.000 0.414 70 Y N 1.249 121.555 120.300 0.011 0.000 2.128 70 Y HA -0.159 4.391 4.550 0.001 0.000 0.284 70 Y C 3.023 178.931 175.900 0.013 0.000 1.154 70 Y CA 0.824 58.930 58.100 0.011 0.000 1.149 70 Y CB -1.528 36.937 38.460 0.009 0.000 0.976 70 Y HN 0.105 nan 8.280 nan 0.000 0.505 71 S N 0.091 115.897 115.700 0.177 0.000 2.359 71 S HA -0.175 4.295 4.470 0.001 0.000 0.224 71 S C 2.140 176.789 174.600 0.082 0.000 1.035 71 S CA 1.311 59.573 58.200 0.104 0.000 1.018 71 S CB -0.764 62.476 63.200 0.067 0.000 0.876 71 S HN 0.362 nan 8.310 nan 0.000 0.448 72 L N 1.733 122.999 121.223 0.072 0.000 2.079 72 L HA -0.058 4.283 4.340 0.001 0.000 0.210 72 L C 2.126 179.040 176.870 0.073 0.000 1.081 72 L CA 1.579 56.457 54.840 0.063 0.000 0.752 72 L CB -0.648 41.440 42.059 0.049 0.000 0.896 72 L HN 0.133 nan 8.230 nan 0.000 0.433 73 V N -0.381 119.585 119.914 0.087 0.000 2.358 73 V HA -0.262 3.859 4.120 0.001 0.000 0.246 73 V C 2.503 178.633 176.094 0.059 0.000 1.047 73 V CA 1.520 63.865 62.300 0.076 0.000 1.035 73 V CB -0.526 31.347 31.823 0.085 0.000 0.658 73 V HN 0.361 nan 8.190 nan 0.000 0.452 74 I N 0.705 121.311 120.570 0.060 0.000 2.226 74 I HA -0.226 3.944 4.170 0.001 0.000 0.245 74 I C 2.712 178.853 176.117 0.039 0.000 1.100 74 I CA 2.010 63.334 61.300 0.040 0.000 1.374 74 I CB -1.657 36.370 38.000 0.046 0.000 1.057 74 I HN 0.312 nan 8.210 nan 0.000 0.413 75 A N 0.769 123.618 122.820 0.049 0.000 1.902 75 A HA -0.158 4.162 4.320 0.001 0.000 0.217 75 A C 2.392 180.004 177.584 0.047 0.000 1.181 75 A CA 1.339 53.402 52.037 0.042 0.000 0.623 75 A CB -0.828 18.199 19.000 0.044 0.000 0.818 75 A HN 0.417 nan 8.150 nan 0.000 0.443 76 L N -0.830 120.442 121.223 0.082 0.000 2.217 76 L HA -0.090 4.250 4.340 0.001 0.000 0.211 76 L C 2.375 179.327 176.870 0.136 0.000 1.107 76 L CA 0.648 55.581 54.840 0.155 0.000 0.783 76 L CB -0.388 41.773 42.059 0.171 0.000 0.919 76 L HN 0.378 nan 8.230 nan 0.000 0.442 77 I N -0.269 120.339 120.570 0.064 0.000 2.163 77 I HA -0.315 3.855 4.170 0.001 0.000 0.240 77 I C 2.385 178.495 176.117 -0.012 0.000 1.081 77 I CA 1.367 62.680 61.300 0.021 0.000 1.353 77 I CB -0.190 37.797 38.000 -0.021 0.000 1.054 77 I HN 0.170 nan 8.210 nan 0.000 0.407 78 L N 0.135 121.347 121.223 -0.019 0.000 2.079 78 L HA -0.248 4.093 4.340 0.001 0.000 0.210 78 L C 2.422 179.265 176.870 -0.045 0.000 1.081 78 L CA 1.394 56.221 54.840 -0.022 0.000 0.752 78 L CB -0.489 41.583 42.059 0.020 0.000 0.896 78 L HN 0.309 nan 8.230 nan 0.000 0.433 79 L N -2.437 118.729 121.223 -0.094 0.000 2.162 79 L HA -0.133 4.208 4.340 0.001 0.000 0.205 79 L C 1.821 178.479 176.870 -0.354 0.000 1.086 79 L CA 1.270 55.945 54.840 -0.276 0.000 0.778 79 L CB -0.278 41.494 42.059 -0.477 0.000 0.928 79 L HN 0.239 nan 8.230 nan 0.000 0.446 80 Y N -1.232 119.067 120.300 -0.001 0.000 2.430 80 Y HA 0.395 4.945 4.550 0.001 0.000 0.254 80 Y C 1.105 176.998 175.900 -0.013 0.000 1.088 80 Y CA -0.044 58.053 58.100 -0.004 0.000 1.267 80 Y CB 0.791 39.250 38.460 -0.002 0.000 1.204 80 Y HN -0.010 nan 8.280 nan 0.000 0.515 81 A N 0.657 123.538 122.820 0.102 0.000 3.176 81 A HA 0.169 4.490 4.320 0.001 0.000 0.265 81 A C -0.758 176.811 177.584 -0.025 0.000 0.936 81 A CA -0.529 51.531 52.037 0.038 0.000 1.033 81 A CB -0.393 18.623 19.000 0.027 0.000 1.158 81 A HN 0.187 nan 8.150 nan 0.000 0.485 82 N N 2.106 120.789 118.700 -0.029 0.000 2.438 82 N HA 0.086 4.827 4.740 0.001 0.000 0.267 82 N C -1.542 173.888 175.510 -0.133 0.000 1.222 82 N CA -0.695 52.307 53.050 -0.080 0.000 0.930 82 N CB 1.301 39.778 38.487 -0.016 0.000 1.083 82 N HN 0.241 nan 8.380 nan 0.000 0.476 83 P HA 0.035 nan 4.420 nan 0.000 0.240 83 P C 0.771 177.915 177.300 -0.259 0.000 1.190 83 P CA 0.688 63.597 63.100 -0.318 0.000 0.781 83 P CB 0.079 31.514 31.700 -0.442 0.000 0.931 84 F N 0.440 120.393 119.950 0.004 0.000 2.317 84 F HA -0.074 4.454 4.527 0.001 0.000 0.293 84 F C 2.482 178.284 175.800 0.004 0.000 1.085 84 F CA 0.459 58.460 58.000 0.002 0.000 1.390 84 F CB -0.873 38.127 39.000 0.001 0.000 1.077 84 F HN -0.289 nan 8.300 nan 0.000 0.517 85 V N -1.294 118.723 119.914 0.171 0.000 2.469 85 V HA -0.152 3.969 4.120 0.001 0.000 0.251 85 V C 2.118 178.255 176.094 0.072 0.000 1.064 85 V CA 2.110 64.473 62.300 0.105 0.000 1.066 85 V CB -1.760 30.106 31.823 0.072 0.000 0.667 85 V HN 0.332 nan 8.190 nan 0.000 0.461 86 G N 0.003 108.837 108.800 0.056 0.000 2.511 86 G HA2 0.035 3.995 3.960 0.001 0.000 0.217 86 G HA3 0.035 3.995 3.960 0.001 0.000 0.217 86 G C 1.440 176.367 174.900 0.044 0.000 1.133 86 G CA 0.541 45.664 45.100 0.038 0.000 0.792 86 G HN 0.544 nan 8.290 nan 0.000 0.539 87 L N 0.234 121.498 121.223 0.069 0.000 2.552 87 L HA 0.251 4.591 4.340 0.001 0.000 0.227 87 L C 0.704 177.605 176.870 0.053 0.000 1.146 87 L CA -0.116 54.764 54.840 0.068 0.000 0.858 87 L CB -0.184 41.940 42.059 0.108 0.000 0.969 87 L HN 0.094 nan 8.230 nan 0.000 0.451 88 L N 0.548 121.802 121.223 0.053 0.000 2.319 88 L HA 0.399 4.740 4.340 0.001 0.000 0.280 88 L C 1.046 177.931 176.870 0.024 0.000 1.099 88 L CA 0.007 54.869 54.840 0.035 0.000 0.828 88 L CB 0.534 42.616 42.059 0.039 0.000 1.150 88 L HN 0.242 nan 8.230 nan 0.000 0.442 89 G N 0.000 108.808 108.800 0.014 0.000 5.446 89 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 89 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 89 G CA 0.000 45.106 45.100 0.010 0.000 0.502 89 G HN 0.000 nan 8.290 nan 0.000 0.925