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 3ah6_1_C DATA FIRST_RESID 7 DATA SEQUENCE SNTAVVVVLC TAPDEATAQD LAAKVLAEKL AACATLIPGA TSLYYWEGKL DATA SEQUENCE EQEYEVQMIL KTTVSHQQAL LECLKSHHPY QTPELLVLPV THGDTDYLSW DATA SEQUENCE LNASL 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 7 S HA 0.000 nan 4.470 nan 0.000 0.327 7 S C 0.000 174.604 174.600 0.007 0.000 1.055 7 S CA 0.000 58.207 58.200 0.011 0.000 1.107 7 S CB 0.000 63.207 63.200 0.012 0.000 0.593 8 N N 1.284 119.990 118.700 0.011 0.000 2.498 8 N HA 0.455 5.192 4.740 -0.005 0.000 0.287 8 N C -0.486 175.026 175.510 0.003 0.000 1.097 8 N CA -0.174 52.878 53.050 0.004 0.000 0.973 8 N CB 1.563 40.055 38.487 0.009 0.000 1.153 8 N HN 0.731 nan 8.380 nan 0.000 0.472 9 T N 0.965 115.515 114.554 -0.008 0.000 2.907 9 T HA 0.272 4.619 4.350 -0.005 0.000 0.298 9 T C 0.604 175.304 174.700 -0.000 0.000 1.017 9 T CA -0.472 61.622 62.100 -0.010 0.000 1.118 9 T CB 0.606 69.458 68.868 -0.026 0.000 0.948 9 T HN 0.542 nan 8.240 nan 0.000 0.531 10 A N 2.635 125.458 122.820 0.005 0.000 2.531 10 A HA 0.425 4.742 4.320 -0.005 0.000 0.236 10 A C 0.621 178.215 177.584 0.016 0.000 1.062 10 A CA -0.481 51.567 52.037 0.018 0.000 0.760 10 A CB -0.227 18.784 19.000 0.018 0.000 0.995 10 A HN 0.894 nan 8.150 nan 0.000 0.501 11 V N 1.384 121.315 119.914 0.029 0.000 2.975 11 V HA 0.886 5.003 4.120 -0.005 0.000 0.318 11 V C 0.050 176.168 176.094 0.041 0.000 1.077 11 V CA -0.119 62.200 62.300 0.031 0.000 1.000 11 V CB 1.268 33.113 31.823 0.037 0.000 1.066 11 V HN 1.579 nan 8.190 nan 0.000 0.452 12 V N 0.448 120.387 119.914 0.041 0.000 3.130 12 V HA 0.856 4.973 4.120 -0.005 0.000 0.310 12 V C -0.593 175.531 176.094 0.049 0.000 1.158 12 V CA -0.777 61.548 62.300 0.043 0.000 1.029 12 V CB 1.638 33.481 31.823 0.034 0.000 1.057 12 V HN 0.886 nan 8.190 nan 0.000 0.436 13 V N 2.173 122.115 119.914 0.047 0.000 2.459 13 V HA 0.578 4.695 4.120 -0.005 0.000 0.295 13 V C -0.298 175.820 176.094 0.039 0.000 1.029 13 V CA -0.377 61.952 62.300 0.049 0.000 0.874 13 V CB 1.834 33.687 31.823 0.050 0.000 0.985 13 V HN 0.793 nan 8.190 nan 0.000 0.438 14 V N 6.834 126.771 119.914 0.038 0.000 2.398 14 V HA 0.476 4.593 4.120 -0.005 0.000 0.286 14 V C -0.150 175.963 176.094 0.032 0.000 1.026 14 V CA -0.549 61.771 62.300 0.033 0.000 0.868 14 V CB 1.622 33.465 31.823 0.033 0.000 0.982 14 V HN 0.599 nan 8.190 nan 0.000 0.443 15 L N 4.661 125.901 121.223 0.028 0.000 2.295 15 L HA 0.711 5.048 4.340 -0.005 0.000 0.285 15 L C -0.318 176.569 176.870 0.028 0.000 1.035 15 L CA -0.156 54.700 54.840 0.026 0.000 0.806 15 L CB 1.513 43.585 42.059 0.022 0.000 1.214 15 L HN 0.762 nan 8.230 nan 0.000 0.426 16 C N 2.196 121.517 119.300 0.036 0.000 3.171 16 C HA 0.728 5.185 4.460 -0.005 0.000 0.336 16 C C -0.156 174.874 174.990 0.067 0.000 1.198 16 C CA -0.268 58.783 59.018 0.055 0.000 1.319 16 C CB 1.815 29.601 27.740 0.077 0.000 1.682 16 C HN 0.933 nan 8.230 nan 0.000 0.497 17 T N 2.177 116.794 114.554 0.107 0.000 2.863 17 T HA 0.864 5.211 4.350 -0.005 0.000 0.285 17 T C -0.385 174.418 174.700 0.171 0.000 1.009 17 T CA -0.160 62.001 62.100 0.102 0.000 0.989 17 T CB 1.732 70.654 68.868 0.091 0.000 1.004 17 T HN 1.706 nan 8.240 nan 0.000 0.455 18 A N 3.398 126.229 122.820 0.018 0.000 2.354 18 A HA 0.846 5.163 4.320 -0.005 0.000 0.321 18 A C -1.764 175.755 177.584 -0.110 0.000 1.125 18 A CA -2.228 49.713 52.037 -0.161 0.000 0.799 18 A CB 1.230 20.100 19.000 -0.218 0.000 1.293 18 A HN 0.642 nan 8.150 nan 0.000 0.452 19 P HA -0.048 nan 4.420 nan 0.000 0.218 19 P C -0.243 177.111 177.300 0.090 0.000 1.149 19 P CA 1.744 64.859 63.100 0.025 0.000 0.817 19 P CB -0.103 31.587 31.700 -0.016 0.000 0.785 20 D N -3.270 117.148 120.400 0.030 0.000 2.665 20 D HA 0.139 4.776 4.640 -0.005 0.000 0.287 20 D C 0.435 176.765 176.300 0.049 0.000 1.266 20 D CA -0.712 53.364 54.000 0.127 0.000 0.830 20 D CB 0.180 41.047 40.800 0.113 0.000 1.356 20 D HN -0.394 nan 8.370 nan 0.000 0.437 21 E N -0.001 120.253 120.200 0.089 0.000 2.118 21 E HA -0.064 4.282 4.350 -0.005 0.000 0.195 21 E C 1.951 178.550 176.600 -0.001 0.000 0.992 21 E CA 2.024 58.448 56.400 0.041 0.000 0.804 21 E CB -0.449 29.285 29.700 0.057 0.000 0.741 21 E HN 0.517 nan 8.360 nan 0.000 0.458 22 A N 0.202 123.018 122.820 -0.007 0.000 1.898 22 A HA -0.173 4.144 4.320 -0.005 0.000 0.216 22 A C 2.347 179.897 177.584 -0.055 0.000 1.181 22 A CA 1.978 53.999 52.037 -0.026 0.000 0.620 22 A CB -0.916 18.071 19.000 -0.022 0.000 0.819 22 A HN 0.277 nan 8.150 nan 0.000 0.442 23 T N 0.363 114.868 114.554 -0.081 0.000 2.777 23 T HA 0.027 4.374 4.350 -0.005 0.000 0.266 23 T C 2.237 176.847 174.700 -0.150 0.000 1.040 23 T CA 1.456 63.471 62.100 -0.142 0.000 1.141 23 T CB -0.473 68.264 68.868 -0.219 0.000 0.868 23 T HN 0.579 nan 8.240 nan 0.000 0.444 24 A N 1.163 123.911 122.820 -0.120 0.000 1.908 24 A HA -0.197 4.120 4.320 -0.005 0.000 0.218 24 A C 2.274 179.817 177.584 -0.069 0.000 1.181 24 A CA 1.850 53.830 52.037 -0.095 0.000 0.627 24 A CB -0.715 18.249 19.000 -0.059 0.000 0.818 24 A HN 0.529 nan 8.150 nan 0.000 0.445 25 Q N -0.746 119.021 119.800 -0.055 0.000 2.083 25 Q HA -0.170 4.167 4.340 -0.005 0.000 0.198 25 Q C 1.356 177.322 176.000 -0.057 0.000 0.969 25 Q CA 1.476 57.253 55.803 -0.043 0.000 0.838 25 Q CB -0.058 28.662 28.738 -0.030 0.000 0.900 25 Q HN 0.622 nan 8.270 nan 0.000 0.436 26 D N 0.385 120.742 120.400 -0.071 0.000 2.097 26 D HA -0.159 4.478 4.640 -0.005 0.000 0.195 26 D C 1.981 178.220 176.300 -0.103 0.000 0.989 26 D CA 0.912 54.863 54.000 -0.082 0.000 0.827 26 D CB -0.185 40.566 40.800 -0.082 0.000 0.966 26 D HN 0.273 nan 8.370 nan 0.000 0.456 27 L N 0.784 121.943 121.223 -0.107 0.000 2.042 27 L HA -0.207 4.130 4.340 -0.005 0.000 0.210 27 L C 2.559 179.382 176.870 -0.078 0.000 1.076 27 L CA 1.297 56.077 54.840 -0.099 0.000 0.749 27 L CB -0.389 41.607 42.059 -0.104 0.000 0.893 27 L HN -0.012 nan 8.230 nan 0.000 0.432 28 A N -0.198 122.585 122.820 -0.062 0.000 1.855 28 A HA -0.139 4.178 4.320 -0.005 0.000 0.215 28 A C 2.541 180.094 177.584 -0.053 0.000 1.191 28 A CA 1.614 53.625 52.037 -0.043 0.000 0.613 28 A CB -0.806 18.179 19.000 -0.026 0.000 0.829 28 A HN 0.390 nan 8.150 nan 0.000 0.442 29 A N 0.039 122.824 122.820 -0.058 0.000 1.883 29 A HA -0.225 4.092 4.320 -0.005 0.000 0.217 29 A C 2.073 179.607 177.584 -0.085 0.000 1.186 29 A CA 2.621 54.621 52.037 -0.060 0.000 0.624 29 A CB -0.506 18.460 19.000 -0.058 0.000 0.822 29 A HN 0.487 nan 8.150 nan 0.000 0.444 30 K N 0.245 120.572 120.400 -0.121 0.000 2.001 30 K HA -0.162 4.155 4.320 -0.005 0.000 0.214 30 K C 1.869 178.390 176.600 -0.132 0.000 1.050 30 K CA 2.506 58.690 56.287 -0.173 0.000 0.934 30 K CB -0.999 31.317 32.500 -0.305 0.000 0.718 30 K HN 0.578 nan 8.250 nan 0.000 0.443 31 V N -0.803 119.049 119.914 -0.103 0.000 2.626 31 V HA -0.099 4.018 4.120 -0.005 0.000 0.252 31 V C 2.131 178.175 176.094 -0.083 0.000 1.067 31 V CA 1.613 63.867 62.300 -0.076 0.000 1.081 31 V CB -0.595 31.201 31.823 -0.046 0.000 0.686 31 V HN 0.261 nan 8.190 nan 0.000 0.468 32 L N 0.568 121.745 121.223 -0.076 0.000 2.072 32 L HA 0.033 4.369 4.340 -0.005 0.000 0.205 32 L C 3.040 179.859 176.870 -0.085 0.000 1.079 32 L CA 1.526 56.320 54.840 -0.077 0.000 0.752 32 L CB -0.832 41.197 42.059 -0.051 0.000 0.906 32 L HN 0.413 nan 8.230 nan 0.000 0.436 33 A N -0.486 122.288 122.820 -0.077 0.000 1.902 33 A HA -0.170 4.147 4.320 -0.005 0.000 0.217 33 A C 2.066 179.604 177.584 -0.078 0.000 1.181 33 A CA 1.290 53.284 52.037 -0.072 0.000 0.623 33 A CB -0.309 18.650 19.000 -0.068 0.000 0.818 33 A HN 0.315 nan 8.150 nan 0.000 0.443 34 E N -0.144 120.005 120.200 -0.084 0.000 2.516 34 E HA -0.069 4.278 4.350 -0.005 0.000 0.199 34 E C -0.149 176.382 176.600 -0.115 0.000 1.069 34 E CA 0.397 56.749 56.400 -0.080 0.000 0.876 34 E CB -0.048 29.614 29.700 -0.062 0.000 0.843 34 E HN 0.474 nan 8.360 nan 0.000 0.530 35 K N -0.660 119.655 120.400 -0.142 0.000 3.209 35 K HA -0.198 4.119 4.320 -0.005 0.000 0.289 35 K C 0.900 177.306 176.600 -0.323 0.000 1.191 35 K CA 0.495 56.655 56.287 -0.212 0.000 0.851 35 K CB -2.087 30.293 32.500 -0.200 0.000 1.242 35 K HN 0.257 nan 8.250 nan 0.000 0.480 36 L N -0.759 120.326 121.223 -0.230 0.000 2.529 36 L HA 0.180 4.517 4.340 -0.005 0.000 0.223 36 L C 0.869 177.645 176.870 -0.157 0.000 1.113 36 L CA 0.535 55.245 54.840 -0.217 0.000 0.861 36 L CB 0.303 42.311 42.059 -0.086 0.000 1.012 36 L HN 0.282 nan 8.230 nan 0.000 0.461 37 A N -1.022 121.709 122.820 -0.150 0.000 2.455 37 A HA 0.719 5.036 4.320 -0.005 0.000 0.300 37 A C 0.386 177.882 177.584 -0.146 0.000 1.040 37 A CA 0.027 51.999 52.037 -0.107 0.000 0.697 37 A CB 1.430 20.397 19.000 -0.055 0.000 1.265 37 A HN 0.024 nan 8.150 nan 0.000 0.407 38 A N 0.547 123.266 122.820 -0.167 0.000 1.935 38 A HA 0.384 4.701 4.320 -0.005 0.000 0.214 38 A C 1.084 178.572 177.584 -0.159 0.000 1.178 38 A CA 1.652 53.519 52.037 -0.284 0.000 0.640 38 A CB -0.854 17.891 19.000 -0.424 0.000 0.825 38 A HN 2.178 nan 8.150 nan 0.000 0.447 39 C N -4.916 114.372 119.300 -0.020 0.000 3.321 39 C HA 0.850 5.307 4.460 -0.005 0.000 0.329 39 C C -0.480 174.557 174.990 0.077 0.000 1.394 39 C CA -0.665 58.410 59.018 0.095 0.000 1.291 39 C CB 1.039 28.942 27.740 0.273 0.000 1.606 39 C HN 1.249 nan 8.230 nan 0.000 0.463 40 A N 0.501 123.369 122.820 0.080 0.000 2.488 40 A HA 0.855 5.172 4.320 -0.005 0.000 0.298 40 A C -0.628 176.989 177.584 0.056 0.000 1.044 40 A CA -0.109 51.962 52.037 0.056 0.000 0.693 40 A CB 1.410 20.426 19.000 0.027 0.000 1.272 40 A HN 1.064 nan 8.150 nan 0.000 0.402 41 T N 2.272 116.855 114.554 0.048 0.000 2.794 41 T HA 0.588 4.935 4.350 -0.005 0.000 0.280 41 T C -0.875 173.838 174.700 0.023 0.000 0.987 41 T CA -0.181 61.942 62.100 0.038 0.000 0.993 41 T CB 0.687 69.578 68.868 0.038 0.000 0.939 41 T HN 0.360 nan 8.240 nan 0.000 0.449 42 L N 3.968 125.201 121.223 0.016 0.000 2.325 42 L HA 0.570 4.907 4.340 -0.005 0.000 0.281 42 L C -0.396 176.478 176.870 0.007 0.000 1.004 42 L CA -0.272 54.573 54.840 0.007 0.000 0.823 42 L CB 1.299 43.361 42.059 0.005 0.000 1.236 42 L HN 0.633 nan 8.230 nan 0.000 0.415 43 I N 6.001 126.571 120.570 -0.000 0.000 2.464 43 I HA 0.342 4.509 4.170 -0.005 0.000 0.277 43 I C -2.098 174.011 176.117 -0.012 0.000 1.040 43 I CA -1.536 59.765 61.300 0.001 0.000 1.153 43 I CB 1.542 39.542 38.000 -0.001 0.000 1.274 43 I HN 0.404 nan 8.210 nan 0.000 0.469 44 P HA 0.218 nan 4.420 nan 0.000 0.279 44 P C 0.711 178.044 177.300 0.054 0.000 1.282 44 P CA 0.127 63.247 63.100 0.033 0.000 0.788 44 P CB 1.028 32.797 31.700 0.115 0.000 1.139 45 G N -1.803 107.093 108.800 0.160 0.000 2.143 45 G HA2 -0.103 3.854 3.960 -0.005 0.000 0.249 45 G HA3 -0.103 3.854 3.960 -0.005 0.000 0.249 45 G C 0.362 175.309 174.900 0.077 0.000 0.981 45 G CA 0.175 45.430 45.100 0.258 0.000 0.665 45 G HN 0.852 nan 8.290 nan 0.000 0.528 46 A N -0.619 122.112 122.820 -0.149 0.000 2.286 46 A HA 0.854 5.171 4.320 -0.005 0.000 0.286 46 A C 0.396 177.907 177.584 -0.121 0.000 1.097 46 A CA 0.709 52.677 52.037 -0.116 0.000 0.821 46 A CB 0.985 19.911 19.000 -0.123 0.000 1.076 46 A HN 0.777 nan 8.150 nan 0.000 0.490 47 T N 1.418 115.955 114.554 -0.028 0.000 2.841 47 T HA 0.522 4.869 4.350 -0.005 0.000 0.285 47 T C -0.482 174.230 174.700 0.020 0.000 0.991 47 T CA -0.252 61.854 62.100 0.010 0.000 0.966 47 T CB 1.285 70.177 68.868 0.039 0.000 0.962 47 T HN 0.528 nan 8.240 nan 0.000 0.438 48 S N 2.836 118.565 115.700 0.049 0.000 2.451 48 S HA 0.681 5.148 4.470 -0.005 0.000 0.301 48 S C -0.767 173.890 174.600 0.095 0.000 1.116 48 S CA -0.707 57.562 58.200 0.114 0.000 1.093 48 S CB 0.635 63.950 63.200 0.193 0.000 1.017 48 S HN 0.408 nan 8.310 nan 0.000 0.482 49 L N 4.196 125.472 121.223 0.089 0.000 2.341 49 L HA 0.720 5.057 4.340 -0.005 0.000 0.278 49 L C -0.947 175.965 176.870 0.070 0.000 1.005 49 L CA -0.474 54.333 54.840 -0.056 0.000 0.818 49 L CB 0.996 43.015 42.059 -0.067 0.000 1.259 49 L HN 0.791 nan 8.230 nan 0.000 0.418 50 Y N 0.781 121.035 120.300 -0.076 0.000 2.638 50 Y HA 0.520 5.067 4.550 -0.005 0.000 0.334 50 Y C -1.756 174.119 175.900 -0.042 0.000 1.182 50 Y CA -1.591 56.503 58.100 -0.010 0.000 1.102 50 Y CB 0.397 38.892 38.460 0.058 0.000 1.343 50 Y HN 0.330 nan 8.280 nan 0.000 0.463 51 Y N 2.683 123.117 120.300 0.224 0.000 2.335 51 Y HA 0.219 4.766 4.550 -0.005 0.000 0.331 51 Y C -0.341 175.779 175.900 0.366 0.000 1.094 51 Y CA -0.246 57.953 58.100 0.166 0.000 1.253 51 Y CB 1.060 39.575 38.460 0.093 0.000 1.203 51 Y HN 0.762 nan 8.280 nan 0.000 0.508 52 W N 6.372 127.811 121.300 0.232 0.000 2.463 52 W HA 0.301 4.958 4.660 -0.006 0.000 0.316 52 W C -0.829 175.772 176.519 0.137 0.000 1.004 52 W CA -0.910 56.567 57.345 0.219 0.000 1.309 52 W CB 0.887 30.499 29.460 0.254 0.000 1.288 52 W HN 0.809 nan 8.180 nan 0.000 0.423 53 E N 3.406 123.389 120.200 -0.362 0.000 2.320 53 E HA -0.221 4.125 4.350 -0.005 0.000 0.234 53 E C 0.983 177.550 176.600 -0.056 0.000 1.183 53 E CA 0.889 57.113 56.400 -0.293 0.000 0.713 53 E CB -1.436 28.042 29.700 -0.369 0.000 1.226 53 E HN 0.991 nan 8.360 nan 0.000 0.382 54 G N 0.391 109.204 108.800 0.022 0.000 2.184 54 G HA2 -0.397 3.559 3.960 -0.005 0.000 0.264 54 G HA3 -0.397 3.559 3.960 -0.005 0.000 0.264 54 G C 0.211 175.250 174.900 0.231 0.000 0.975 54 G CA 0.868 46.012 45.100 0.073 0.000 0.642 54 G HN 0.348 nan 8.290 nan 0.000 0.536 55 K N 0.294 120.848 120.400 0.257 0.000 2.274 55 K HA 0.618 4.935 4.320 -0.005 0.000 0.262 55 K C -0.158 176.485 176.600 0.071 0.000 0.961 55 K CA -1.152 55.252 56.287 0.194 0.000 0.833 55 K CB 1.006 33.580 32.500 0.124 0.000 1.102 55 K HN 0.165 nan 8.250 nan 0.000 0.436 56 L N 4.890 126.015 121.223 -0.162 0.000 2.433 56 L HA 0.145 4.482 4.340 -0.005 0.000 0.275 56 L C -0.508 176.136 176.870 -0.377 0.000 1.128 56 L CA 0.765 55.244 54.840 -0.600 0.000 0.875 56 L CB 0.276 41.937 42.059 -0.664 0.000 1.171 56 L HN 0.585 nan 8.230 nan 0.000 0.463 57 E N 4.635 124.533 120.200 -0.503 0.000 2.227 57 E HA 0.337 4.684 4.350 -0.005 0.000 0.268 57 E C -1.045 175.242 176.600 -0.521 0.000 0.990 57 E CA -0.515 55.578 56.400 -0.512 0.000 0.856 57 E CB 1.771 31.028 29.700 -0.739 0.000 1.159 57 E HN 0.594 nan 8.360 nan 0.000 0.401 58 Q N 1.798 121.407 119.800 -0.318 0.000 2.483 58 Q HA 0.172 4.509 4.340 -0.005 0.000 0.245 58 Q C -1.264 174.684 176.000 -0.087 0.000 0.902 58 Q CA -0.354 55.337 55.803 -0.187 0.000 0.767 58 Q CB 0.961 29.627 28.738 -0.120 0.000 1.341 58 Q HN 0.304 nan 8.270 nan 0.000 0.453 59 E N 1.932 122.113 120.200 -0.032 0.000 2.244 59 E HA 0.169 4.516 4.350 -0.005 0.000 0.266 59 E C -1.288 175.380 176.600 0.113 0.000 0.914 59 E CA -0.717 55.721 56.400 0.063 0.000 0.794 59 E CB 1.526 31.285 29.700 0.097 0.000 1.210 59 E HN 0.521 nan 8.360 nan 0.000 0.414 60 Y N 1.659 121.987 120.300 0.047 0.000 2.377 60 Y HA 0.155 4.702 4.550 -0.005 0.000 0.330 60 Y C -0.072 175.875 175.900 0.078 0.000 1.108 60 Y CA 0.510 58.639 58.100 0.048 0.000 1.308 60 Y CB 0.617 39.097 38.460 0.033 0.000 1.216 60 Y HN 0.322 nan 8.280 nan 0.000 0.518 61 E N 3.899 123.681 120.200 -0.698 0.000 2.408 61 E HA 0.459 4.806 4.350 -0.005 0.000 0.275 61 E C -1.659 174.592 176.600 -0.582 0.000 0.935 61 E CA -1.143 54.985 56.400 -0.454 0.000 0.775 61 E CB 2.541 32.169 29.700 -0.121 0.000 1.277 61 E HN 0.382 nan 8.360 nan 0.000 0.455 62 V N 2.155 121.891 119.914 -0.296 0.000 2.357 62 V HA 0.142 4.258 4.120 -0.005 0.000 0.284 62 V C -0.214 175.826 176.094 -0.090 0.000 1.018 62 V CA -0.666 61.524 62.300 -0.182 0.000 0.841 62 V CB 1.326 33.092 31.823 -0.094 0.000 0.991 62 V HN 0.539 nan 8.190 nan 0.000 0.437 63 Q N 5.236 124.995 119.800 -0.068 0.000 2.304 63 Q HA 0.494 4.831 4.340 -0.005 0.000 0.260 63 Q C -0.697 175.297 176.000 -0.010 0.000 0.965 63 Q CA 0.470 56.257 55.803 -0.027 0.000 0.898 63 Q CB 1.025 29.751 28.738 -0.020 0.000 1.196 63 Q HN 0.704 nan 8.270 nan 0.000 0.402 64 M N 4.563 124.166 119.600 0.005 0.000 2.436 64 M HA 0.511 4.988 4.480 -0.005 0.000 0.331 64 M C -0.760 175.553 176.300 0.021 0.000 1.135 64 M CA -0.569 54.738 55.300 0.012 0.000 0.987 64 M CB 1.622 34.231 32.600 0.015 0.000 1.687 64 M HN 0.526 nan 8.290 nan 0.000 0.445 65 I N 4.286 124.871 120.570 0.026 0.000 2.476 65 I HA 0.357 4.524 4.170 -0.005 0.000 0.281 65 I C -1.389 174.753 176.117 0.042 0.000 1.040 65 I CA -0.619 60.702 61.300 0.034 0.000 1.094 65 I CB 1.328 39.349 38.000 0.035 0.000 1.219 65 I HN 0.481 nan 8.210 nan 0.000 0.450 66 L N 6.458 127.705 121.223 0.041 0.000 2.331 66 L HA 0.533 4.870 4.340 -0.005 0.000 0.275 66 L C -0.202 176.697 176.870 0.049 0.000 1.022 66 L CA -0.406 54.459 54.840 0.041 0.000 0.812 66 L CB 1.301 43.376 42.059 0.027 0.000 1.257 66 L HN 0.390 nan 8.230 nan 0.000 0.435 67 K N 0.761 121.193 120.400 0.053 0.000 2.292 67 K HA 0.800 5.117 4.320 -0.005 0.000 0.257 67 K C -0.507 176.099 176.600 0.010 0.000 0.940 67 K CA -0.516 55.804 56.287 0.056 0.000 0.811 67 K CB 2.147 34.715 32.500 0.113 0.000 1.120 67 K HN 0.670 nan 8.250 nan 0.000 0.428 68 T N -0.108 114.454 114.554 0.013 0.000 2.648 68 T HA 0.387 4.734 4.350 -0.005 0.000 0.304 68 T C -1.267 173.451 174.700 0.030 0.000 1.312 68 T CA -0.580 61.522 62.100 0.003 0.000 1.023 68 T CB 1.182 70.062 68.868 0.021 0.000 1.612 68 T HN 0.673 nan 8.240 nan 0.000 0.487 69 T N -0.265 114.333 114.554 0.073 0.000 2.952 69 T HA 0.511 4.858 4.350 -0.005 0.000 0.286 69 T C 1.822 176.538 174.700 0.027 0.000 1.024 69 T CA -0.021 62.107 62.100 0.046 0.000 1.029 69 T CB 0.966 69.859 68.868 0.042 0.000 1.094 69 T HN 0.943 nan 8.240 nan 0.000 0.515 70 V N -0.332 119.580 119.914 -0.004 0.000 2.568 70 V HA -0.139 3.978 4.120 -0.005 0.000 0.253 70 V C 2.437 178.496 176.094 -0.057 0.000 1.072 70 V CA 1.933 64.223 62.300 -0.017 0.000 1.084 70 V CB -1.935 29.878 31.823 -0.017 0.000 0.676 70 V HN 1.006 nan 8.190 nan 0.000 0.469 71 S N -1.003 114.618 115.700 -0.132 0.000 2.555 71 S HA -0.074 4.393 4.470 -0.005 0.000 0.230 71 S C 1.610 175.994 174.600 -0.359 0.000 0.978 71 S CA 1.023 59.070 58.200 -0.254 0.000 0.934 71 S CB -0.660 62.336 63.200 -0.340 0.000 0.766 71 S HN 0.807 nan 8.310 nan 0.000 0.533 72 H N 1.113 120.171 119.070 -0.020 0.000 2.986 72 H HA 0.195 4.750 4.556 -0.001 0.000 0.267 72 H C 2.163 177.484 175.328 -0.012 0.000 1.072 72 H CA 0.698 56.734 56.048 -0.020 0.000 1.202 72 H CB 0.049 29.792 29.762 -0.032 0.000 1.535 72 H HN 0.762 nan 8.280 nan 0.000 0.522 73 Q N 0.875 120.722 119.800 0.079 0.000 2.061 73 Q HA -0.255 4.082 4.340 -0.005 0.000 0.204 73 Q C 2.007 178.033 176.000 0.043 0.000 0.984 73 Q CA 1.789 57.624 55.803 0.053 0.000 0.846 73 Q CB -0.100 28.657 28.738 0.031 0.000 0.902 73 Q HN 0.144 nan 8.270 nan 0.000 0.421 74 Q N 1.108 120.927 119.800 0.031 0.000 2.061 74 Q HA -0.124 4.213 4.340 -0.005 0.000 0.204 74 Q C 2.121 178.143 176.000 0.037 0.000 0.984 74 Q CA 2.313 58.132 55.803 0.026 0.000 0.846 74 Q CB -0.625 28.122 28.738 0.014 0.000 0.902 74 Q HN 0.533 nan 8.270 nan 0.000 0.421 75 A N -0.105 122.746 122.820 0.053 0.000 1.930 75 A HA -0.099 4.218 4.320 -0.005 0.000 0.217 75 A C 1.973 179.590 177.584 0.055 0.000 1.175 75 A CA 1.336 53.408 52.037 0.059 0.000 0.627 75 A CB -0.772 18.280 19.000 0.086 0.000 0.815 75 A HN 0.477 nan 8.150 nan 0.000 0.443 76 L N -0.719 120.539 121.223 0.058 0.000 2.017 76 L HA -0.099 4.238 4.340 -0.005 0.000 0.208 76 L C 2.128 179.026 176.870 0.046 0.000 1.073 76 L CA 1.745 56.611 54.840 0.044 0.000 0.745 76 L CB -0.709 41.373 42.059 0.040 0.000 0.894 76 L HN 0.245 nan 8.230 nan 0.000 0.432 77 L N -0.047 121.201 121.223 0.042 0.000 2.017 77 L HA -0.205 4.132 4.340 -0.005 0.000 0.208 77 L C 2.569 179.464 176.870 0.042 0.000 1.073 77 L CA 1.832 56.695 54.840 0.039 0.000 0.745 77 L CB -0.990 41.086 42.059 0.028 0.000 0.894 77 L HN 0.392 nan 8.230 nan 0.000 0.432 78 E N -1.807 118.416 120.200 0.039 0.000 2.077 78 E HA -0.273 4.073 4.350 -0.005 0.000 0.193 78 E C 2.386 179.017 176.600 0.052 0.000 0.989 78 E CA 1.498 57.919 56.400 0.035 0.000 0.800 78 E CB -0.480 29.237 29.700 0.029 0.000 0.746 78 E HN 0.571 nan 8.360 nan 0.000 0.452 79 C N 0.823 120.167 119.300 0.074 0.000 2.432 79 C HA -0.103 4.354 4.460 -0.005 0.000 0.277 79 C C 2.572 177.672 174.990 0.183 0.000 1.249 79 C CA 0.600 59.698 59.018 0.133 0.000 1.725 79 C CB -0.991 26.816 27.740 0.111 0.000 2.028 79 C HN 0.380 nan 8.230 nan 0.000 0.477 80 L N 0.660 121.957 121.223 0.125 0.000 2.079 80 L HA -0.173 4.164 4.340 -0.005 0.000 0.210 80 L C 2.788 179.751 176.870 0.154 0.000 1.081 80 L CA 1.996 56.918 54.840 0.138 0.000 0.752 80 L CB -0.694 41.429 42.059 0.105 0.000 0.896 80 L HN 0.419 nan 8.230 nan 0.000 0.433 81 K N -0.412 120.043 120.400 0.092 0.000 2.057 81 K HA -0.149 4.168 4.320 -0.005 0.000 0.207 81 K C 2.270 178.900 176.600 0.049 0.000 1.049 81 K CA 1.572 57.894 56.287 0.059 0.000 0.931 81 K CB 0.065 32.578 32.500 0.023 0.000 0.714 81 K HN 0.168 nan 8.250 nan 0.000 0.440 82 S N 0.086 115.787 115.700 0.001 0.000 2.353 82 S HA -0.136 4.331 4.470 -0.005 0.000 0.222 82 S C 1.561 176.049 174.600 -0.187 0.000 1.035 82 S CA 1.022 59.145 58.200 -0.128 0.000 1.025 82 S CB -0.385 62.663 63.200 -0.253 0.000 0.902 82 S HN 0.432 nan 8.310 nan 0.000 0.440 83 H N -0.493 118.598 119.070 0.035 0.000 2.547 83 H HA 0.148 4.700 4.556 -0.006 0.000 0.266 83 H C 0.419 175.751 175.328 0.007 0.000 0.988 83 H CA 0.306 56.361 56.048 0.011 0.000 1.147 83 H CB -0.214 29.540 29.762 -0.012 0.000 1.365 83 H HN 0.464 nan 8.280 nan 0.000 0.589 84 H N 2.793 121.882 119.070 0.032 0.000 2.690 84 H HA 0.051 4.603 4.556 -0.006 0.000 0.314 84 H C -1.051 174.248 175.328 -0.047 0.000 1.069 84 H CA -1.848 54.180 56.048 -0.033 0.000 1.436 84 H CB 1.489 31.232 29.762 -0.033 0.000 1.462 84 H HN 0.018 nan 8.280 nan 0.000 0.511 85 P HA -0.198 nan 4.420 nan 0.000 0.220 85 P C -0.243 177.198 177.300 0.234 0.000 1.148 85 P CA 1.001 64.139 63.100 0.063 0.000 0.803 85 P CB 0.262 31.912 31.700 -0.085 0.000 0.782 86 Y N 1.551 122.053 120.300 0.336 0.000 2.357 86 Y HA 0.005 4.552 4.550 -0.005 0.000 0.340 86 Y C 2.325 178.206 175.900 -0.031 0.000 1.260 86 Y CA -1.064 57.067 58.100 0.052 0.000 1.425 86 Y CB 0.080 38.471 38.460 -0.116 0.000 1.326 86 Y HN 0.024 nan 8.280 nan 0.000 0.580 87 Q N 0.044 119.906 119.800 0.104 0.000 2.033 87 Q HA -0.018 4.319 4.340 -0.005 0.000 0.196 87 Q C -0.034 175.989 176.000 0.037 0.000 0.970 87 Q CA 1.348 57.191 55.803 0.068 0.000 0.828 87 Q CB -0.732 28.062 28.738 0.093 0.000 0.895 87 Q HN 0.607 nan 8.270 nan 0.000 0.440 88 T N 4.268 118.814 114.554 -0.014 0.000 3.401 88 T HA 0.353 4.700 4.350 -0.005 0.000 0.341 88 T C -2.496 172.131 174.700 -0.122 0.000 1.674 88 T CA -1.113 60.974 62.100 -0.022 0.000 1.600 88 T CB 1.338 70.258 68.868 0.087 0.000 0.974 88 T HN 0.250 nan 8.240 nan 0.000 0.672 89 P HA 0.151 nan 4.420 nan 0.000 0.272 89 P C -0.113 177.089 177.300 -0.163 0.000 1.223 89 P CA -0.370 62.560 63.100 -0.283 0.000 0.784 89 P CB 1.091 32.280 31.700 -0.852 0.000 0.923 90 E N 1.993 122.129 120.200 -0.107 0.000 2.366 90 E HA 0.182 4.529 4.350 -0.005 0.000 0.266 90 E C -1.004 175.575 176.600 -0.035 0.000 1.015 90 E CA -0.145 56.219 56.400 -0.059 0.000 0.906 90 E CB -0.022 29.658 29.700 -0.033 0.000 0.979 90 E HN 0.389 nan 8.360 nan 0.000 0.443 91 L N 6.718 127.927 121.223 -0.023 0.000 2.563 91 L HA 0.351 4.688 4.340 -0.005 0.000 0.259 91 L C -1.111 175.761 176.870 0.004 0.000 1.034 91 L CA -0.298 54.539 54.840 -0.004 0.000 0.899 91 L CB 0.722 42.777 42.059 -0.007 0.000 1.159 91 L HN 0.530 nan 8.230 nan 0.000 0.456 92 L N 2.735 123.964 121.223 0.010 0.000 2.354 92 L HA 0.727 5.064 4.340 -0.005 0.000 0.269 92 L C -0.619 176.263 176.870 0.019 0.000 1.005 92 L CA -1.074 53.774 54.840 0.013 0.000 0.819 92 L CB 2.773 44.839 42.059 0.012 0.000 1.311 92 L HN 0.058 nan 8.230 nan 0.000 0.423 93 V N 3.443 123.369 119.914 0.019 0.000 2.448 93 V HA 0.469 4.586 4.120 -0.005 0.000 0.295 93 V C -0.473 175.635 176.094 0.023 0.000 1.025 93 V CA -0.484 61.829 62.300 0.022 0.000 0.859 93 V CB 1.832 33.668 31.823 0.021 0.000 0.988 93 V HN 0.379 nan 8.190 nan 0.000 0.431 94 L N 7.805 129.044 121.223 0.027 0.000 2.329 94 L HA 0.648 4.985 4.340 -0.005 0.000 0.279 94 L C -2.244 174.645 176.870 0.032 0.000 1.014 94 L CA -1.657 53.199 54.840 0.028 0.000 0.814 94 L CB 2.094 44.171 42.059 0.029 0.000 1.257 94 L HN 0.430 nan 8.230 nan 0.000 0.424 95 P HA 0.182 nan 4.420 nan 0.000 0.279 95 P C -1.015 176.311 177.300 0.044 0.000 1.239 95 P CA -0.307 62.814 63.100 0.035 0.000 0.789 95 P CB 1.535 33.253 31.700 0.030 0.000 0.933 96 V N 3.718 123.664 119.914 0.052 0.000 2.328 96 V HA 0.126 4.243 4.120 -0.005 0.000 0.278 96 V C 1.798 177.937 176.094 0.075 0.000 1.021 96 V CA 0.024 62.363 62.300 0.065 0.000 0.838 96 V CB 0.515 32.382 31.823 0.073 0.000 0.999 96 V HN 0.713 nan 8.190 nan 0.000 0.447 97 T N 0.106 114.712 114.554 0.086 0.000 3.067 97 T HA 0.095 4.442 4.350 -0.005 0.000 0.261 97 T C 0.538 175.347 174.700 0.182 0.000 1.110 97 T CA 0.674 62.834 62.100 0.099 0.000 1.113 97 T CB 0.007 68.919 68.868 0.074 0.000 0.917 97 T HN 0.708 nan 8.240 nan 0.000 0.499 98 H N -1.295 117.798 119.070 0.039 0.000 2.987 98 H HA 0.515 5.066 4.556 -0.008 0.000 0.316 98 H C -1.138 174.225 175.328 0.058 0.000 1.380 98 H CA -0.381 55.693 56.048 0.043 0.000 1.160 98 H CB 1.586 31.368 29.762 0.033 0.000 1.865 98 H HN 0.407 nan 8.280 nan 0.000 0.521 99 G N 1.180 109.692 108.800 -0.480 0.000 2.441 99 G HA2 0.176 4.133 3.960 -0.005 0.000 0.294 99 G HA3 0.176 4.133 3.960 -0.005 0.000 0.294 99 G C -1.679 173.017 174.900 -0.341 0.000 1.393 99 G CA -0.779 44.159 45.100 -0.271 0.000 0.796 99 G HN 0.559 nan 8.290 nan 0.000 0.494 100 D N -0.400 119.935 120.400 -0.109 0.000 2.417 100 D HA 0.402 5.039 4.640 -0.005 0.000 0.250 100 D C 1.752 178.064 176.300 0.020 0.000 1.166 100 D CA 0.648 54.621 54.000 -0.046 0.000 0.881 100 D CB 1.012 41.825 40.800 0.022 0.000 1.164 100 D HN 0.230 nan 8.370 nan 0.000 0.467 101 T N 2.720 117.275 114.554 0.002 0.000 2.635 101 T HA -0.196 4.151 4.350 -0.005 0.000 0.267 101 T C 1.054 175.793 174.700 0.066 0.000 1.040 101 T CA 1.461 63.582 62.100 0.034 0.000 1.156 101 T CB -0.218 68.673 68.868 0.040 0.000 0.863 101 T HN 0.517 nan 8.240 nan 0.000 0.430 102 D N -0.133 120.313 120.400 0.078 0.000 2.149 102 D HA -0.087 4.550 4.640 -0.005 0.000 0.198 102 D C 1.742 178.135 176.300 0.154 0.000 0.990 102 D CA 1.001 55.059 54.000 0.097 0.000 0.839 102 D CB -0.417 40.431 40.800 0.080 0.000 0.948 102 D HN 0.455 nan 8.370 nan 0.000 0.460 103 Y N 1.279 121.615 120.300 0.061 0.000 2.242 103 Y HA -0.058 4.490 4.550 -0.003 0.000 0.291 103 Y C 2.180 178.185 175.900 0.176 0.000 1.137 103 Y CA 0.957 59.128 58.100 0.119 0.000 1.181 103 Y CB -0.303 38.192 38.460 0.059 0.000 0.989 103 Y HN -0.104 nan 8.280 nan 0.000 0.527 104 L N -1.054 120.222 121.223 0.087 0.000 2.131 104 L HA -0.217 4.119 4.340 -0.005 0.000 0.210 104 L C 2.415 179.264 176.870 -0.035 0.000 1.092 104 L CA 1.411 56.250 54.840 -0.001 0.000 0.759 104 L CB -0.620 41.462 42.059 0.038 0.000 0.903 104 L HN 0.124 nan 8.230 nan 0.000 0.435 105 S N -0.984 114.726 115.700 0.016 0.000 2.368 105 S HA -0.210 4.257 4.470 -0.005 0.000 0.224 105 S C 1.510 176.113 174.600 0.006 0.000 1.029 105 S CA 1.137 59.346 58.200 0.015 0.000 0.988 105 S CB -0.416 62.812 63.200 0.047 0.000 0.838 105 S HN 0.571 nan 8.310 nan 0.000 0.462 106 W N 2.630 123.839 121.300 -0.152 0.000 2.358 106 W HA -0.053 4.605 4.660 -0.003 0.000 0.303 106 W C 1.599 177.992 176.519 -0.210 0.000 1.208 106 W CA 1.011 58.253 57.345 -0.171 0.000 1.274 106 W CB -0.541 28.801 29.460 -0.196 0.000 1.138 106 W HN 0.178 nan 8.180 nan 0.000 0.515 107 L N 0.584 121.553 121.223 -0.424 0.000 2.046 107 L HA -0.275 4.062 4.340 -0.005 0.000 0.208 107 L C 2.512 179.143 176.870 -0.399 0.000 1.077 107 L CA 1.645 56.145 54.840 -0.567 0.000 0.747 107 L CB -1.151 40.700 42.059 -0.347 0.000 0.896 107 L HN 0.092 nan 8.230 nan 0.000 0.432 108 N N 0.063 118.622 118.700 -0.234 0.000 2.120 108 N HA -0.159 4.578 4.740 -0.005 0.000 0.188 108 N C 1.873 177.284 175.510 -0.166 0.000 1.024 108 N CA 1.517 54.480 53.050 -0.144 0.000 0.852 108 N CB -0.024 38.417 38.487 -0.077 0.000 1.003 108 N HN 0.316 nan 8.380 nan 0.000 0.424 109 A N 0.731 123.432 122.820 -0.197 0.000 1.930 109 A HA -0.060 4.256 4.320 -0.005 0.000 0.217 109 A C 2.436 179.868 177.584 -0.254 0.000 1.175 109 A CA 1.356 53.289 52.037 -0.173 0.000 0.627 109 A CB -0.520 18.411 19.000 -0.115 0.000 0.815 109 A HN 0.208 nan 8.150 nan 0.000 0.443 110 S N -0.443 114.980 115.700 -0.461 0.000 2.419 110 S HA 0.022 4.489 4.470 -0.005 0.000 0.233 110 S C 0.900 175.309 174.600 -0.318 0.000 1.016 110 S CA 0.600 58.507 58.200 -0.489 0.000 0.974 110 S CB -0.434 62.258 63.200 -0.847 0.000 0.786 110 S HN 0.455 nan 8.310 nan 0.000 0.492 111 L N 0.000 121.062 121.223 -0.268 0.000 2.949 111 L HA 0.000 4.337 4.340 -0.005 0.000 0.249 111 L CA 0.000 54.711 54.840 -0.215 0.000 0.813 111 L CB 0.000 41.958 42.059 -0.168 0.000 0.961 111 L HN 0.000 nan 8.230 nan 0.000 0.502