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 3ohj_1_Y DATA FIRST_RESID 2 DATA SEQUENCE RVKMHVKKGD TVLVASGKYK GRVGKVKEVL PKKYAVIVEG VNIVKKAVRV DATA SEQUENCE SPKYPQGGFI EKEAPLHASK VRPICPACGK PTRVRKKFLE NGKKIRVCAK DATA SEQUENCE C 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 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.288 176.300 -0.020 0.000 0.893 2 R CA 0.000 56.090 56.100 -0.016 0.000 0.921 2 R CB 0.000 30.292 30.300 -0.013 0.000 0.687 3 V N 2.604 122.510 119.914 -0.014 0.000 1.680 3 V HA -0.455 3.665 4.120 0.000 0.000 0.047 3 V C 1.658 177.739 176.094 -0.022 0.000 0.474 3 V CA 2.613 64.906 62.300 -0.012 0.000 1.480 3 V CB -1.240 30.576 31.823 -0.011 0.000 1.743 3 V HN 0.795 nan 8.190 nan 0.000 0.780 4 K N 0.483 120.858 120.400 -0.042 0.000 2.444 4 K HA 0.275 4.595 4.320 0.000 0.000 0.193 4 K C 0.787 177.291 176.600 -0.160 0.000 1.024 4 K CA 0.575 56.822 56.287 -0.068 0.000 1.077 4 K CB 0.115 32.572 32.500 -0.071 0.000 0.833 4 K HN 0.700 nan 8.250 nan 0.000 0.517 5 M N 0.995 120.519 119.600 -0.127 0.000 2.369 5 M HA 0.440 4.920 4.480 0.000 0.000 0.291 5 M C -0.424 175.876 176.300 -0.001 0.000 1.178 5 M CA -0.829 54.359 55.300 -0.187 0.000 0.996 5 M CB 0.569 33.150 32.600 -0.031 0.000 1.472 5 M HN 0.115 nan 8.290 nan 0.000 0.496 6 H N -2.323 116.771 119.070 0.040 0.000 2.904 6 H HA 0.311 4.867 4.556 0.000 0.000 0.290 6 H C 0.323 175.640 175.328 -0.018 0.000 1.437 6 H CA -0.645 55.429 56.048 0.043 0.000 1.147 6 H CB -0.699 29.055 29.762 -0.014 0.000 1.824 6 H HN 0.547 nan 8.280 nan 0.000 0.505 7 V N -0.876 119.072 119.914 0.056 0.000 2.355 7 V HA -0.402 3.718 4.120 0.000 0.000 0.240 7 V C 0.526 176.554 176.094 -0.110 0.000 1.018 7 V CA 2.534 64.800 62.300 -0.057 0.000 1.109 7 V CB -1.699 30.081 31.823 -0.073 0.000 0.832 7 V HN 0.855 nan 8.190 nan 0.000 0.495 8 K N 0.940 121.196 120.400 -0.241 0.000 2.312 8 K HA 0.749 5.069 4.320 0.000 0.000 0.236 8 K C -0.045 176.466 176.600 -0.148 0.000 1.079 8 K CA -0.533 55.656 56.287 -0.164 0.000 0.900 8 K CB 1.149 33.560 32.500 -0.148 0.000 1.297 8 K HN 0.766 nan 8.250 nan 0.000 0.498 9 K N -1.696 118.650 120.400 -0.090 0.000 1.725 9 K HA 0.389 4.709 4.320 0.000 0.000 0.292 9 K C 0.834 177.402 176.600 -0.052 0.000 0.876 9 K CA -0.727 55.526 56.287 -0.058 0.000 0.564 9 K CB -0.421 32.065 32.500 -0.022 0.000 3.053 9 K HN 0.466 nan 8.250 nan 0.000 1.082 10 G N 1.740 110.521 108.800 -0.033 0.000 3.302 10 G HA2 -0.013 3.947 3.960 0.000 0.000 0.220 10 G HA3 -0.013 3.947 3.960 0.000 0.000 0.220 10 G C -0.330 174.553 174.900 -0.028 0.000 1.297 10 G CA 0.524 45.607 45.100 -0.029 0.000 1.213 10 G HN 0.595 nan 8.290 nan 0.000 0.508 11 D N -0.643 119.737 120.400 -0.034 0.000 2.463 11 D HA 0.401 5.041 4.640 0.000 0.000 0.247 11 D C -0.019 176.264 176.300 -0.028 0.000 1.240 11 D CA -0.250 53.733 54.000 -0.028 0.000 1.151 11 D CB 0.103 40.887 40.800 -0.026 0.000 1.180 11 D HN -0.149 nan 8.370 nan 0.000 0.532 12 T N -0.142 114.396 114.554 -0.026 0.000 3.050 12 T HA 0.558 4.908 4.350 0.000 0.000 0.310 12 T C -0.848 173.839 174.700 -0.021 0.000 0.978 12 T CA -0.710 61.378 62.100 -0.021 0.000 1.013 12 T CB 1.028 69.888 68.868 -0.013 0.000 1.000 12 T HN 0.374 nan 8.240 nan 0.000 0.447 13 V N 2.294 122.195 119.914 -0.022 0.000 2.815 13 V HA 0.790 4.910 4.120 0.000 0.000 0.314 13 V C -0.320 175.769 176.094 -0.008 0.000 1.064 13 V CA -1.303 60.984 62.300 -0.021 0.000 0.952 13 V CB 1.795 33.596 31.823 -0.036 0.000 1.020 13 V HN 0.696 nan 8.190 nan 0.000 0.439 14 L N 3.002 124.223 121.223 -0.002 0.000 2.357 14 L HA 0.753 5.093 4.340 0.000 0.000 0.273 14 L C -0.149 176.730 176.870 0.015 0.000 1.080 14 L CA 0.217 55.063 54.840 0.010 0.000 0.803 14 L CB 1.643 43.708 42.059 0.011 0.000 1.174 14 L HN 0.573 nan 8.230 nan 0.000 0.443 15 V N 3.364 123.297 119.914 0.031 0.000 2.834 15 V HA 0.778 4.898 4.120 0.000 0.000 0.313 15 V C 0.506 176.626 176.094 0.044 0.000 1.060 15 V CA 0.074 62.398 62.300 0.041 0.000 0.989 15 V CB 1.309 33.174 31.823 0.069 0.000 1.041 15 V HN 0.947 nan 8.190 nan 0.000 0.459 16 A N 0.981 123.829 122.820 0.047 0.000 2.524 16 A HA 0.399 4.719 4.320 0.000 0.000 0.267 16 A C 1.177 178.790 177.584 0.049 0.000 0.881 16 A CA 0.443 52.506 52.037 0.043 0.000 1.077 16 A CB 0.019 19.039 19.000 0.033 0.000 1.220 16 A HN 0.898 nan 8.150 nan 0.000 0.488 17 S N -0.034 115.705 115.700 0.065 0.000 2.288 17 S HA 0.424 4.894 4.470 0.000 0.000 0.174 17 S C 1.374 176.012 174.600 0.064 0.000 1.328 17 S CA 1.505 59.747 58.200 0.070 0.000 2.112 17 S CB -0.548 62.706 63.200 0.091 0.000 0.609 17 S HN 1.207 nan 8.310 nan 0.000 0.358 18 G N 0.152 109.004 108.800 0.087 0.000 2.607 18 G HA2 0.294 4.254 3.960 0.000 0.000 0.162 18 G HA3 0.294 4.254 3.960 0.000 0.000 0.162 18 G C 1.018 175.965 174.900 0.078 0.000 1.583 18 G CA 0.081 45.223 45.100 0.071 0.000 0.779 18 G HN 0.451 nan 8.290 nan 0.000 0.747 19 K N -0.579 119.898 120.400 0.128 0.000 2.057 19 K HA 0.026 4.346 4.320 0.000 0.000 0.207 19 K C 1.158 177.740 176.600 -0.030 0.000 1.049 19 K CA 1.195 57.524 56.287 0.071 0.000 0.931 19 K CB -0.185 32.422 32.500 0.179 0.000 0.714 19 K HN 0.329 nan 8.250 nan 0.000 0.440 20 Y N 1.108 121.414 120.300 0.010 0.000 2.718 20 Y HA 0.120 4.670 4.550 0.000 0.000 0.322 20 Y C -0.177 175.728 175.900 0.007 0.000 1.122 20 Y CA -0.802 57.302 58.100 0.008 0.000 1.348 20 Y CB -0.153 38.312 38.460 0.008 0.000 1.174 20 Y HN -0.209 nan 8.280 nan 0.000 0.523 21 K N 1.733 122.181 120.400 0.081 0.000 2.321 21 K HA 0.084 4.404 4.320 0.000 0.000 0.266 21 K C 0.760 177.386 176.600 0.043 0.000 1.215 21 K CA 1.047 57.365 56.287 0.053 0.000 1.225 21 K CB -0.984 31.529 32.500 0.022 0.000 0.827 21 K HN 0.590 nan 8.250 nan 0.000 0.478 22 G N 4.539 113.371 108.800 0.054 0.000 2.417 22 G HA2 -0.230 3.730 3.960 0.000 0.000 0.291 22 G HA3 -0.230 3.730 3.960 0.000 0.000 0.291 22 G C 0.422 175.346 174.900 0.040 0.000 1.094 22 G CA 0.110 45.233 45.100 0.039 0.000 1.146 22 G HN 0.636 nan 8.290 nan 0.000 0.519 23 R N -0.711 119.825 120.500 0.060 0.000 2.279 23 R HA 0.336 4.676 4.340 0.000 0.000 0.195 23 R C 1.225 177.553 176.300 0.046 0.000 0.905 23 R CA 0.706 56.846 56.100 0.066 0.000 1.044 23 R CB 0.256 30.635 30.300 0.132 0.000 1.056 23 R HN 1.145 nan 8.270 nan 0.000 0.535 24 V N 0.050 119.986 119.914 0.035 0.000 3.550 24 V HA -0.121 3.999 4.120 0.000 0.000 0.505 24 V C 0.033 176.140 176.094 0.021 0.000 0.682 24 V CA 0.882 63.194 62.300 0.021 0.000 2.053 24 V CB -1.139 30.694 31.823 0.017 0.000 2.480 24 V HN 0.575 nan 8.190 nan 0.000 0.509 25 G N 3.773 112.578 108.800 0.010 0.000 2.547 25 G HA2 0.571 4.531 3.960 0.000 0.000 0.291 25 G HA3 0.571 4.531 3.960 0.000 0.000 0.291 25 G C -1.030 173.866 174.900 -0.008 0.000 1.471 25 G CA -0.358 44.745 45.100 0.005 0.000 0.798 25 G HN 0.797 nan 8.290 nan 0.000 0.504 26 K N -0.649 119.745 120.400 -0.011 0.000 2.829 26 K HA 0.555 4.875 4.320 0.000 0.000 0.302 26 K C 0.966 177.550 176.600 -0.027 0.000 1.028 26 K CA -0.484 55.793 56.287 -0.016 0.000 1.054 26 K CB 0.284 32.776 32.500 -0.013 0.000 1.279 26 K HN 0.315 nan 8.250 nan 0.000 0.485 27 V N 2.141 122.038 119.914 -0.029 0.000 2.992 27 V HA -0.186 3.934 4.120 0.000 0.000 0.294 27 V C 1.360 177.425 176.094 -0.047 0.000 1.254 27 V CA 0.970 63.248 62.300 -0.038 0.000 1.359 27 V CB 0.088 31.892 31.823 -0.032 0.000 0.914 27 V HN 0.853 nan 8.190 nan 0.000 0.519 28 K N 1.152 121.514 120.400 -0.064 0.000 2.374 28 K HA 0.098 4.418 4.320 0.000 0.000 0.196 28 K C 0.572 177.132 176.600 -0.068 0.000 1.023 28 K CA 0.465 56.706 56.287 -0.076 0.000 1.103 28 K CB 0.140 32.574 32.500 -0.110 0.000 0.848 28 K HN 0.651 nan 8.250 nan 0.000 0.528 29 E N 0.153 120.321 120.200 -0.053 0.000 3.208 29 E HA -0.210 4.140 4.350 0.000 0.000 0.277 29 E C -0.560 176.016 176.600 -0.040 0.000 0.989 29 E CA 1.138 57.514 56.400 -0.041 0.000 0.850 29 E CB -1.879 27.801 29.700 -0.034 0.000 1.429 29 E HN 0.333 nan 8.360 nan 0.000 0.463 30 V N -0.197 119.682 119.914 -0.058 0.000 4.015 30 V HA -0.338 3.782 4.120 0.000 0.000 0.524 30 V C 1.550 177.636 176.094 -0.013 0.000 0.686 30 V CA 1.099 63.372 62.300 -0.045 0.000 2.034 30 V CB -0.305 31.508 31.823 -0.017 0.000 2.413 30 V HN 0.270 nan 8.190 nan 0.000 0.515 31 L N 7.018 128.237 121.223 -0.008 0.000 1.938 31 L HA 0.026 4.366 4.340 0.000 0.000 0.212 31 L C 0.656 177.525 176.870 -0.001 0.000 1.085 31 L CA 2.972 57.809 54.840 -0.005 0.000 0.760 31 L CB -1.839 40.215 42.059 -0.008 0.000 0.888 31 L HN 0.767 nan 8.230 nan 0.000 0.433 32 P HA 0.081 nan 4.420 nan 0.000 0.282 32 P C 1.155 178.451 177.300 -0.006 0.000 1.327 32 P CA 0.170 63.254 63.100 -0.026 0.000 0.949 32 P CB 0.396 31.994 31.700 -0.170 0.000 1.445 33 K N 1.133 121.530 120.400 -0.004 0.000 2.189 33 K HA -0.162 4.158 4.320 0.000 0.000 0.207 33 K C 1.534 178.154 176.600 0.034 0.000 1.046 33 K CA 1.547 57.840 56.287 0.009 0.000 0.928 33 K CB -0.052 32.450 32.500 0.003 0.000 0.720 33 K HN 0.265 nan 8.250 nan 0.000 0.458 34 K N -1.224 119.201 120.400 0.041 0.000 2.353 34 K HA 0.019 4.339 4.320 0.000 0.000 0.195 34 K C -0.455 176.212 176.600 0.112 0.000 1.031 34 K CA -0.151 56.172 56.287 0.060 0.000 1.079 34 K CB 0.398 32.920 32.500 0.037 0.000 0.857 34 K HN 0.069 nan 8.250 nan 0.000 0.535 35 Y N 0.591 120.856 120.300 -0.058 0.000 3.125 35 Y HA -0.369 4.181 4.550 -0.000 0.000 0.200 35 Y C -0.746 175.051 175.900 -0.171 0.000 1.373 35 Y CA 0.185 58.233 58.100 -0.088 0.000 1.180 35 Y CB -1.265 37.097 38.460 -0.163 0.000 1.381 35 Y HN 0.204 nan 8.280 nan 0.000 0.501 36 A N -0.002 122.737 122.820 -0.134 0.000 2.532 36 A HA 0.905 5.225 4.320 0.000 0.000 0.290 36 A C -0.108 177.387 177.584 -0.148 0.000 1.143 36 A CA -0.275 51.679 52.037 -0.137 0.000 0.728 36 A CB 1.228 20.203 19.000 -0.042 0.000 1.317 36 A HN 0.993 nan 8.150 nan 0.000 0.414 37 V N -1.664 118.170 119.914 -0.133 0.000 6.154 37 V HA 0.735 4.855 4.120 0.000 0.000 0.274 37 V C 0.759 176.800 176.094 -0.088 0.000 1.592 37 V CA 0.364 62.585 62.300 -0.132 0.000 0.638 37 V CB 0.475 32.213 31.823 -0.141 0.000 1.458 37 V HN 1.014 nan 8.190 nan 0.000 0.391 38 I N -3.562 116.959 120.570 -0.082 0.000 3.931 38 I HA 0.156 4.326 4.170 0.000 0.000 0.271 38 I C 1.079 177.149 176.117 -0.077 0.000 1.067 38 I CA 0.965 62.220 61.300 -0.075 0.000 1.376 38 I CB 0.921 38.884 38.000 -0.062 0.000 2.027 38 I HN 0.611 nan 8.210 nan 0.000 0.399 39 V N 1.497 121.372 119.914 -0.065 0.000 0.687 39 V HA -0.404 3.716 4.120 0.000 0.000 0.092 39 V C 0.293 176.358 176.094 -0.048 0.000 0.833 39 V CA 2.269 64.537 62.300 -0.054 0.000 3.109 39 V CB -1.024 30.767 31.823 -0.054 0.000 0.222 39 V HN 0.670 nan 8.190 nan 0.000 0.151 40 E N 0.027 120.194 120.200 -0.055 0.000 2.594 40 E HA 0.271 4.621 4.350 0.000 0.000 0.173 40 E C 0.397 176.951 176.600 -0.077 0.000 0.905 40 E CA 0.742 57.117 56.400 -0.042 0.000 1.344 40 E CB 0.493 30.196 29.700 0.005 0.000 1.156 40 E HN 0.903 nan 8.360 nan 0.000 0.578 41 G N 1.048 109.732 108.800 -0.194 0.000 2.546 41 G HA2 0.314 4.274 3.960 0.000 0.000 0.239 41 G HA3 0.314 4.274 3.960 0.000 0.000 0.239 41 G C 0.370 174.700 174.900 -0.949 0.000 1.476 41 G CA -0.055 44.682 45.100 -0.606 0.000 1.064 41 G HN -0.014 nan 8.290 nan 0.000 0.561 42 V N 0.557 119.651 119.914 -1.366 0.000 3.285 42 V HA -0.164 3.956 4.120 0.000 0.000 0.275 42 V C -0.332 175.543 176.094 -0.365 0.000 1.447 42 V CA 0.851 62.702 62.300 -0.748 0.000 1.450 42 V CB -0.929 30.705 31.823 -0.314 0.000 0.790 42 V HN 0.627 nan 8.190 nan 0.000 0.386 43 N N 3.508 122.097 118.700 -0.184 0.000 2.711 43 N HA 0.518 5.258 4.740 0.000 0.000 0.263 43 N C -0.553 174.963 175.510 0.010 0.000 1.667 43 N CA -0.468 52.546 53.050 -0.059 0.000 0.785 43 N CB 0.688 39.166 38.487 -0.014 0.000 1.231 43 N HN 0.643 nan 8.380 nan 0.000 0.503 44 I N -0.668 119.904 120.570 0.003 0.000 3.211 44 I HA 0.347 4.517 4.170 0.000 0.000 0.297 44 I C 0.771 176.890 176.117 0.004 0.000 1.095 44 I CA -0.615 60.698 61.300 0.022 0.000 1.239 44 I CB 0.523 38.535 38.000 0.019 0.000 1.455 44 I HN -0.138 nan 8.210 nan 0.000 0.630 45 V N 1.037 120.957 119.914 0.010 0.000 3.074 45 V HA 0.459 4.579 4.120 0.000 0.000 0.314 45 V C 0.265 176.295 176.094 -0.106 0.000 1.117 45 V CA -0.708 61.566 62.300 -0.043 0.000 1.014 45 V CB 2.074 33.891 31.823 -0.010 0.000 1.057 45 V HN 0.724 nan 8.190 nan 0.000 0.438 46 K N 0.923 121.160 120.400 -0.272 0.000 4.501 46 K HA 0.482 4.802 4.320 0.000 0.000 0.199 46 K C -0.071 176.202 176.600 -0.544 0.000 1.152 46 K CA -0.263 55.848 56.287 -0.293 0.000 1.896 46 K CB 0.454 32.827 32.500 -0.212 0.000 2.663 46 K HN 0.643 nan 8.250 nan 0.000 0.544 47 K N -0.504 119.572 120.400 -0.540 0.000 2.646 47 K HA 0.214 4.534 4.320 0.000 0.000 0.177 47 K C -0.598 175.845 176.600 -0.261 0.000 1.222 47 K CA 0.020 56.031 56.287 -0.461 0.000 1.138 47 K CB 0.596 33.033 32.500 -0.104 0.000 0.955 47 K HN 0.345 nan 8.250 nan 0.000 0.524 48 A N 1.923 124.563 122.820 -0.301 0.000 2.905 48 A HA 0.053 4.373 4.320 0.000 0.000 0.302 48 A C 1.150 178.698 177.584 -0.061 0.000 1.754 48 A CA 0.784 52.737 52.037 -0.141 0.000 1.224 48 A CB -1.178 17.749 19.000 -0.121 0.000 0.808 48 A HN 0.211 nan 8.150 nan 0.000 0.518 49 V N 1.265 121.150 119.914 -0.048 0.000 3.565 49 V HA 0.098 4.218 4.120 0.000 0.000 0.260 49 V C 1.306 177.367 176.094 -0.055 0.000 1.231 49 V CA 0.475 62.754 62.300 -0.034 0.000 1.100 49 V CB -1.240 30.576 31.823 -0.012 0.000 0.807 49 V HN 0.987 nan 8.190 nan 0.000 0.454 50 R N -0.307 120.159 120.500 -0.057 0.000 3.952 50 R HA -0.227 4.113 4.340 0.000 0.000 0.406 50 R C 1.176 177.444 176.300 -0.052 0.000 0.241 50 R CA 1.382 57.447 56.100 -0.058 0.000 1.300 50 R CB -1.552 28.707 30.300 -0.068 0.000 1.045 50 R HN 0.189 nan 8.270 nan 0.000 0.542 51 V N 0.030 119.910 119.914 -0.056 0.000 2.599 51 V HA -0.002 4.118 4.120 0.000 0.000 0.245 51 V C 0.650 176.712 176.094 -0.054 0.000 1.046 51 V CA 1.723 63.995 62.300 -0.047 0.000 1.065 51 V CB -0.008 31.791 31.823 -0.041 0.000 0.703 51 V HN 0.680 nan 8.190 nan 0.000 0.464 52 S N -1.316 114.337 115.700 -0.078 0.000 2.649 52 S HA 0.444 4.914 4.470 0.000 0.000 0.274 52 S C -2.815 171.708 174.600 -0.127 0.000 1.176 52 S CA -1.039 57.111 58.200 -0.084 0.000 0.988 52 S CB 1.655 64.811 63.200 -0.074 0.000 1.071 52 S HN 0.066 nan 8.310 nan 0.000 0.478 53 P HA 0.018 nan 4.420 nan 0.000 0.288 53 P C 0.182 177.377 177.300 -0.174 0.000 1.448 53 P CA 0.125 63.155 63.100 -0.118 0.000 0.764 53 P CB -0.307 31.359 31.700 -0.058 0.000 1.472 54 K N 1.520 121.772 120.400 -0.247 0.000 2.611 54 K HA -0.142 4.178 4.320 0.000 0.000 0.280 54 K C -0.202 176.058 176.600 -0.567 0.000 0.964 54 K CA 0.023 56.113 56.287 -0.329 0.000 1.029 54 K CB -0.272 32.001 32.500 -0.379 0.000 0.862 54 K HN 0.213 nan 8.250 nan 0.000 0.501 55 Y N 0.930 121.233 120.300 0.005 0.000 2.664 55 Y HA -0.298 4.252 4.550 -0.000 0.000 0.143 55 Y C -1.861 174.044 175.900 0.009 0.000 1.719 55 Y CA -0.646 57.458 58.100 0.006 0.000 1.281 55 Y CB -1.789 36.674 38.460 0.005 0.000 1.908 55 Y HN 0.766 nan 8.280 nan 0.000 0.281 56 P HA -0.345 nan 4.420 nan 0.000 0.256 56 P C 0.677 177.988 177.300 0.018 0.000 0.820 56 P CA 2.551 65.677 63.100 0.043 0.000 1.100 56 P CB 0.147 31.885 31.700 0.063 0.000 0.800 57 Q N -0.967 118.860 119.800 0.045 0.000 2.722 57 Q HA 0.501 4.841 4.340 0.000 0.000 0.187 57 Q C 1.374 177.403 176.000 0.047 0.000 1.110 57 Q CA 0.179 56.006 55.803 0.041 0.000 0.798 57 Q CB -0.292 28.484 28.738 0.063 0.000 3.872 57 Q HN 0.472 nan 8.270 nan 0.000 0.411 58 G N -1.278 107.558 108.800 0.059 0.000 2.825 58 G HA2 0.558 4.518 3.960 0.000 0.000 0.191 58 G HA3 0.558 4.518 3.960 0.000 0.000 0.191 58 G C -0.585 174.360 174.900 0.075 0.000 1.708 58 G CA 0.232 45.367 45.100 0.058 0.000 0.813 58 G HN 0.724 nan 8.290 nan 0.000 0.799 59 G N -1.682 107.161 108.800 0.070 0.000 2.506 59 G HA2 0.430 4.390 3.960 0.000 0.000 0.292 59 G HA3 0.430 4.390 3.960 0.000 0.000 0.292 59 G C -1.600 173.377 174.900 0.127 0.000 1.425 59 G CA -0.425 44.746 45.100 0.118 0.000 0.788 59 G HN 0.277 nan 8.290 nan 0.000 0.490 60 F N -0.037 119.922 119.950 0.014 0.000 2.735 60 F HA 0.401 4.928 4.527 -0.000 0.000 0.304 60 F C 0.856 176.663 175.800 0.013 0.000 1.119 60 F CA -0.193 57.815 58.000 0.012 0.000 1.280 60 F CB 0.735 39.741 39.000 0.011 0.000 0.994 60 F HN 0.143 nan 8.300 nan 0.000 0.520 61 I N -0.282 120.358 120.570 0.116 0.000 2.889 61 I HA 0.178 4.348 4.170 0.000 0.000 0.315 61 I C 0.819 176.948 176.117 0.020 0.000 1.207 61 I CA -0.062 61.280 61.300 0.071 0.000 1.202 61 I CB -0.658 37.380 38.000 0.064 0.000 1.693 61 I HN -0.086 nan 8.210 nan 0.000 0.538 62 E N 1.954 122.143 120.200 -0.018 0.000 4.160 62 E HA 0.226 4.576 4.350 0.000 0.000 0.567 62 E C 0.445 177.027 176.600 -0.030 0.000 0.435 62 E CA 0.735 57.104 56.400 -0.051 0.000 3.714 62 E CB 0.255 29.888 29.700 -0.111 0.000 2.058 62 E HN 0.294 nan 8.360 nan 0.000 0.333 63 K N -0.768 119.608 120.400 -0.039 0.000 2.318 63 K HA 0.385 4.705 4.320 0.000 0.000 0.265 63 K C -1.095 175.481 176.600 -0.041 0.000 1.055 63 K CA -0.711 55.556 56.287 -0.034 0.000 0.896 63 K CB 1.491 33.969 32.500 -0.036 0.000 1.479 63 K HN 0.042 nan 8.250 nan 0.000 0.449 64 E N 0.388 120.559 120.200 -0.049 0.000 2.242 64 E HA 0.455 4.805 4.350 0.000 0.000 0.275 64 E C -1.215 175.341 176.600 -0.073 0.000 1.002 64 E CA -0.606 55.751 56.400 -0.071 0.000 0.841 64 E CB 1.621 31.277 29.700 -0.074 0.000 1.109 64 E HN 0.498 nan 8.360 nan 0.000 0.394 65 A N 4.196 126.958 122.820 -0.096 0.000 2.253 65 A HA 0.394 4.714 4.320 0.000 0.000 0.316 65 A C -1.762 175.778 177.584 -0.073 0.000 1.327 65 A CA -1.527 50.465 52.037 -0.075 0.000 0.917 65 A CB 0.288 19.246 19.000 -0.070 0.000 1.162 65 A HN 0.463 nan 8.150 nan 0.000 0.535 66 P HA -0.238 nan 4.420 nan 0.000 0.233 66 P C 0.198 177.476 177.300 -0.036 0.000 1.141 66 P CA 1.656 64.733 63.100 -0.040 0.000 0.951 66 P CB -0.223 31.466 31.700 -0.019 0.000 0.778 67 L N -3.083 118.133 121.223 -0.011 0.000 2.041 67 L HA -0.176 4.164 4.340 0.000 0.000 0.469 67 L C 0.110 177.015 176.870 0.059 0.000 1.003 67 L CA 0.509 55.358 54.840 0.016 0.000 1.241 67 L CB -1.391 40.650 42.059 -0.031 0.000 1.215 67 L HN 0.356 nan 8.230 nan 0.000 0.624 68 H N 4.607 123.696 119.070 0.031 0.000 3.001 68 H HA 0.166 4.722 4.556 0.000 0.000 0.334 68 H C 1.310 176.672 175.328 0.056 0.000 1.034 68 H CA 0.792 56.893 56.048 0.090 0.000 1.420 68 H CB 1.122 30.955 29.762 0.118 0.000 1.405 68 H HN 0.820 nan 8.280 nan 0.000 0.593 69 A N 3.678 126.359 122.820 -0.232 0.000 2.076 69 A HA -0.201 4.119 4.320 0.000 0.000 0.220 69 A C 2.491 180.067 177.584 -0.014 0.000 1.160 69 A CA 1.769 53.614 52.037 -0.320 0.000 0.653 69 A CB -0.491 17.938 19.000 -0.952 0.000 0.801 69 A HN 0.720 nan 8.150 nan 0.000 0.455 70 S N -1.090 114.834 115.700 0.373 0.000 2.515 70 S HA -0.042 4.428 4.470 0.000 0.000 0.231 70 S C 1.743 176.466 174.600 0.206 0.000 0.987 70 S CA 1.350 59.783 58.200 0.387 0.000 0.936 70 S CB -0.248 63.277 63.200 0.542 0.000 0.766 70 S HN 0.603 nan 8.310 nan 0.000 0.528 71 K N 0.647 121.151 120.400 0.173 0.000 2.314 71 K HA 0.139 4.459 4.320 0.000 0.000 0.198 71 K C 0.631 177.264 176.600 0.054 0.000 1.045 71 K CA 0.574 56.922 56.287 0.102 0.000 0.988 71 K CB 0.489 33.050 32.500 0.102 0.000 0.783 71 K HN 0.492 nan 8.250 nan 0.000 0.484 72 V N -0.520 119.408 119.914 0.023 0.000 2.863 72 V HA 0.493 4.613 4.120 0.000 0.000 0.307 72 V C -0.509 175.579 176.094 -0.010 0.000 1.061 72 V CA -0.952 61.345 62.300 -0.005 0.000 1.024 72 V CB 1.465 33.263 31.823 -0.041 0.000 1.049 72 V HN 0.056 nan 8.190 nan 0.000 0.471 73 R N 2.419 122.912 120.500 -0.011 0.000 2.584 73 R HA 0.565 4.905 4.340 0.000 0.000 0.276 73 R C -2.922 173.369 176.300 -0.015 0.000 1.046 73 R CA -1.520 54.574 56.100 -0.010 0.000 0.906 73 R CB 2.760 33.064 30.300 0.006 0.000 1.215 73 R HN 0.618 nan 8.270 nan 0.000 0.449 74 P HA 0.392 nan 4.420 nan 0.000 0.293 74 P C -0.824 176.470 177.300 -0.010 0.000 1.304 74 P CA -0.330 62.758 63.100 -0.020 0.000 0.767 74 P CB 1.084 32.769 31.700 -0.024 0.000 1.247 75 I N -1.490 119.075 120.570 -0.010 0.000 2.842 75 I HA 0.380 4.550 4.170 0.000 0.000 0.297 75 I C -1.027 175.087 176.117 -0.005 0.000 1.380 75 I CA -0.584 60.712 61.300 -0.005 0.000 1.018 75 I CB 1.389 39.387 38.000 -0.004 0.000 1.311 75 I HN 0.551 nan 8.210 nan 0.000 0.439 76 C N 6.189 125.487 119.300 -0.003 0.000 3.099 76 C HA 0.296 4.756 4.460 0.000 0.000 0.357 76 C C -2.523 172.466 174.990 -0.002 0.000 1.171 76 C CA -0.404 58.612 59.018 -0.003 0.000 1.129 76 C CB 1.884 29.622 27.740 -0.003 0.000 1.420 76 C HN 0.711 nan 8.230 nan 0.000 0.510 77 P HA -0.007 nan 4.420 nan 0.000 0.019 77 P C -0.047 177.253 177.300 -0.001 0.000 0.520 77 P CA 2.279 65.378 63.100 -0.002 0.000 1.030 77 P CB -0.654 31.045 31.700 -0.002 0.000 1.886 78 A N -1.493 121.327 122.820 -0.000 0.000 3.264 78 A HA 0.371 4.691 4.320 0.000 0.000 0.250 78 A C -0.971 176.614 177.584 0.001 0.000 1.008 78 A CA 0.055 52.093 52.037 0.001 0.000 0.545 78 A CB -0.224 18.777 19.000 0.001 0.000 1.706 78 A HN 0.419 nan 8.150 nan 0.000 0.847 79 C N -0.851 118.451 119.300 0.002 0.000 2.771 79 C HA 0.776 5.236 4.460 0.000 0.000 0.333 79 C C 1.946 176.938 174.990 0.004 0.000 1.267 79 C CA 1.159 60.179 59.018 0.003 0.000 1.721 79 C CB 0.727 28.469 27.740 0.004 0.000 2.222 79 C HN 2.874 nan 8.230 nan 0.000 0.485 80 G N 1.855 110.658 108.800 0.005 0.000 2.664 80 G HA2 -0.180 3.780 3.960 0.000 0.000 0.595 80 G HA3 -0.180 3.780 3.960 0.000 0.000 0.595 80 G C -0.049 174.854 174.900 0.004 0.000 1.190 80 G CA 1.450 46.553 45.100 0.005 0.000 0.891 80 G HN 1.723 nan 8.290 nan 0.000 0.663 81 K N -1.511 118.893 120.400 0.007 0.000 3.302 81 K HA -0.040 4.280 4.320 0.000 0.000 1.000 81 K C -2.659 173.947 176.600 0.009 0.000 1.322 81 K CA 0.493 56.785 56.287 0.007 0.000 1.133 81 K CB -0.698 31.805 32.500 0.005 0.000 3.237 81 K HN 0.525 nan 8.250 nan 0.000 0.142 82 P HA -0.025 nan 4.420 nan 0.000 0.269 82 P C -0.456 176.853 177.300 0.014 0.000 1.205 82 P CA -0.007 63.103 63.100 0.017 0.000 0.780 82 P CB 0.487 32.199 31.700 0.020 0.000 0.858 83 T N 2.540 117.104 114.554 0.017 0.000 2.882 83 T HA 0.414 4.764 4.350 0.000 0.000 0.287 83 T C 0.423 175.135 174.700 0.019 0.000 0.992 83 T CA -0.303 61.806 62.100 0.016 0.000 1.076 83 T CB 0.843 69.721 68.868 0.017 0.000 0.961 83 T HN 0.284 nan 8.240 nan 0.000 0.490 84 R N 0.747 121.257 120.500 0.017 0.000 3.029 84 R HA 0.859 5.199 4.340 0.000 0.000 0.239 84 R C -1.408 174.903 176.300 0.019 0.000 1.351 84 R CA -0.829 55.282 56.100 0.018 0.000 1.052 84 R CB 1.515 31.825 30.300 0.015 0.000 1.354 84 R HN 0.386 nan 8.270 nan 0.000 0.499 85 V N 0.832 120.758 119.914 0.020 0.000 2.733 85 V HA 0.501 4.621 4.120 0.000 0.000 0.306 85 V C -0.700 175.408 176.094 0.023 0.000 1.084 85 V CA -0.806 61.507 62.300 0.021 0.000 0.905 85 V CB 1.871 33.707 31.823 0.023 0.000 1.010 85 V HN 0.620 nan 8.190 nan 0.000 0.424 86 R N 2.473 122.988 120.500 0.025 0.000 2.919 86 R HA 0.537 4.877 4.340 0.000 0.000 0.260 86 R C 0.798 177.122 176.300 0.040 0.000 1.067 86 R CA -0.551 55.568 56.100 0.031 0.000 1.003 86 R CB 2.226 32.542 30.300 0.027 0.000 1.192 86 R HN 0.842 nan 8.270 nan 0.000 0.488 87 K N 0.640 121.074 120.400 0.057 0.000 2.141 87 K HA 0.114 4.434 4.320 0.000 0.000 0.202 87 K C 0.311 176.969 176.600 0.096 0.000 1.045 87 K CA 0.466 56.797 56.287 0.073 0.000 0.971 87 K CB 0.221 32.778 32.500 0.094 0.000 0.795 87 K HN 0.522 nan 8.250 nan 0.000 0.459 88 K N -1.756 118.714 120.400 0.116 0.000 3.587 88 K HA -0.194 4.126 4.320 0.000 0.000 0.294 88 K C -0.490 176.261 176.600 0.251 0.000 1.279 88 K CA 0.966 57.325 56.287 0.121 0.000 1.004 88 K CB -1.557 30.989 32.500 0.077 0.000 1.276 88 K HN 0.374 nan 8.250 nan 0.000 0.459 89 F N -1.868 118.083 119.950 0.002 0.000 2.844 89 F HA -0.258 4.269 4.527 0.000 0.000 0.288 89 F C 0.687 176.488 175.800 0.002 0.000 0.732 89 F CA 1.648 59.649 58.000 0.002 0.000 1.378 89 F CB -1.390 37.611 39.000 0.002 0.000 1.597 89 F HN 0.271 nan 8.300 nan 0.000 0.376 90 L N -5.852 115.428 121.223 0.095 0.000 1.573 90 L HA 0.272 4.612 4.340 0.000 0.000 0.168 90 L C 0.743 177.631 176.870 0.030 0.000 1.289 90 L CA -0.170 54.692 54.840 0.036 0.000 1.288 90 L CB -0.333 41.756 42.059 0.050 0.000 2.596 90 L HN -0.154 nan 8.230 nan 0.000 0.490 91 E N 1.170 121.398 120.200 0.045 0.000 3.010 91 E HA 0.505 4.855 4.350 0.000 0.000 0.199 91 E C -0.933 175.686 176.600 0.032 0.000 0.698 91 E CA -0.585 55.834 56.400 0.032 0.000 1.360 91 E CB 0.592 30.311 29.700 0.032 0.000 1.860 91 E HN 0.238 nan 8.360 nan 0.000 0.376 92 N N -0.427 118.290 118.700 0.028 0.000 2.648 92 N HA 0.351 5.091 4.740 0.000 0.000 0.272 92 N C -1.550 173.974 175.510 0.023 0.000 1.118 92 N CA -0.103 52.963 53.050 0.026 0.000 0.973 92 N CB 1.589 40.089 38.487 0.022 0.000 1.565 92 N HN 0.484 nan 8.380 nan 0.000 0.542 93 G N 1.476 110.290 108.800 0.023 0.000 2.619 93 G HA2 0.578 4.538 3.960 0.000 0.000 0.296 93 G HA3 0.578 4.538 3.960 0.000 0.000 0.296 93 G C -1.207 173.703 174.900 0.018 0.000 1.334 93 G CA -0.849 44.262 45.100 0.019 0.000 0.934 93 G HN 0.551 nan 8.290 nan 0.000 0.476 94 K N 0.684 121.092 120.400 0.014 0.000 2.110 94 K HA 0.719 5.039 4.320 0.000 0.000 0.263 94 K C -0.562 176.044 176.600 0.010 0.000 0.975 94 K CA -0.741 55.554 56.287 0.013 0.000 0.895 94 K CB 2.137 34.644 32.500 0.013 0.000 1.060 94 K HN 0.320 nan 8.250 nan 0.000 0.448 95 K N 1.379 121.785 120.400 0.010 0.000 2.433 95 K HA 0.425 4.745 4.320 0.000 0.000 0.252 95 K C 0.099 176.703 176.600 0.007 0.000 1.015 95 K CA -1.018 55.274 56.287 0.007 0.000 0.860 95 K CB 1.371 33.875 32.500 0.006 0.000 1.359 95 K HN 0.421 nan 8.250 nan 0.000 0.452 96 I N 1.034 121.607 120.570 0.004 0.000 3.363 96 I HA 0.040 4.210 4.170 0.000 0.000 0.234 96 I C 0.709 176.829 176.117 0.006 0.000 1.263 96 I CA -0.081 61.221 61.300 0.004 0.000 0.921 96 I CB -0.102 37.900 38.000 0.002 0.000 1.614 96 I HN 0.608 nan 8.210 nan 0.000 0.879 97 R N 0.588 121.092 120.500 0.006 0.000 2.255 97 R HA 0.434 4.774 4.340 0.000 0.000 0.326 97 R C -0.845 175.458 176.300 0.005 0.000 0.986 97 R CA -0.534 55.570 56.100 0.006 0.000 0.847 97 R CB 0.782 31.087 30.300 0.008 0.000 1.111 97 R HN 0.310 nan 8.270 nan 0.000 0.452 98 V N 3.941 123.857 119.914 0.004 0.000 5.855 98 V HA -0.320 3.800 4.120 0.000 0.000 0.212 98 V C 0.671 176.766 176.094 0.001 0.000 0.721 98 V CA 1.439 63.740 62.300 0.002 0.000 0.746 98 V CB -1.301 30.523 31.823 0.002 0.000 0.812 98 V HN 1.147 nan 8.190 nan 0.000 0.409 99 C N 2.495 121.795 119.300 0.000 0.000 4.203 99 C HA 0.391 4.851 4.460 0.000 0.000 0.382 99 C C 1.095 176.085 174.990 -0.001 0.000 3.062 99 C CA 0.323 59.341 59.018 -0.000 0.000 1.615 99 C CB -1.448 26.293 27.740 0.001 0.000 1.925 99 C HN 2.277 nan 8.230 nan 0.000 0.296 100 A N 2.073 124.892 122.820 -0.001 0.000 2.598 100 A HA 0.396 4.716 4.320 0.000 0.000 0.239 100 A C 0.248 177.831 177.584 -0.002 0.000 1.032 100 A CA 1.926 53.962 52.037 -0.001 0.000 0.760 100 A CB -0.010 18.990 19.000 -0.001 0.000 0.946 100 A HN 0.920 nan 8.150 nan 0.000 0.512 101 K N 1.010 121.410 120.400 -0.001 0.000 2.530 101 K HA 0.488 4.809 4.320 0.000 0.000 0.338 101 K C -0.969 175.631 176.600 -0.000 0.000 1.340 101 K CA 0.248 56.533 56.287 -0.002 0.000 1.096 101 K CB 0.038 32.536 32.500 -0.003 0.000 1.398 101 K HN 1.802 nan 8.250 nan 0.000 0.503 102 C N 0.000 119.301 119.300 0.001 0.000 2.653 102 C HA 0.000 4.460 4.460 0.000 0.000 0.325 102 C CA 0.000 nan 59.018 nan 0.000 1.963 102 C CB 0.000 nan 27.740 nan 0.000 2.134 102 C HN 0.000 nan 8.230 nan 0.000 0.568