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 1n5s_1_A DATA FIRST_RESID 2 DATA SEQUENCE AEVNDPRVGF VAVVTFPVDG PATQHKLVEL ATGGVQEWIR EVPGFLSATY DATA SEQUENCE HASTDGTAVV NYAQWESEQA YRVNFGADPR SAELREALSS LPGLMGPPKA DATA SEQUENCE VFMTPRGAIL PS 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.565 177.584 -0.032 0.000 1.274 2 A CA 0.000 51.994 52.037 -0.072 0.000 0.836 2 A CB 0.000 18.950 19.000 -0.083 0.000 0.831 3 E N 0.063 120.249 120.200 -0.023 0.000 2.508 3 E HA 0.147 4.497 4.350 -0.000 0.000 0.266 3 E C 1.254 177.857 176.600 0.004 0.000 1.010 3 E CA 0.849 57.242 56.400 -0.011 0.000 0.955 3 E CB 0.696 30.389 29.700 -0.011 0.000 0.946 3 E HN 1.597 nan 8.360 nan 0.000 0.454 4 V N 1.322 121.241 119.914 0.009 0.000 2.759 4 V HA -0.151 3.969 4.120 -0.000 0.000 0.256 4 V C 1.315 177.431 176.094 0.036 0.000 1.080 4 V CA 1.795 64.116 62.300 0.034 0.000 1.101 4 V CB -0.939 30.879 31.823 -0.008 0.000 0.698 4 V HN 0.763 nan 8.190 nan 0.000 0.477 5 N N 0.083 118.792 118.700 0.015 0.000 2.238 5 N HA 0.033 4.772 4.740 -0.000 0.000 0.222 5 N C 0.053 175.570 175.510 0.012 0.000 1.133 5 N CA -0.119 52.939 53.050 0.014 0.000 0.854 5 N CB -0.203 38.287 38.487 0.005 0.000 1.041 5 N HN 0.557 nan 8.380 nan 0.000 0.510 6 D N 1.944 122.350 120.400 0.010 0.000 2.425 6 D HA 0.127 4.767 4.640 -0.000 0.000 0.247 6 D C -1.461 174.846 176.300 0.012 0.000 1.147 6 D CA -1.687 52.316 54.000 0.005 0.000 0.879 6 D CB 1.606 42.403 40.800 -0.005 0.000 1.179 6 D HN 0.019 nan 8.370 nan 0.000 0.456 7 P HA -0.074 nan 4.420 nan 0.000 0.221 7 P C 1.127 178.441 177.300 0.023 0.000 1.145 7 P CA 0.850 63.962 63.100 0.019 0.000 0.795 7 P CB 0.205 31.914 31.700 0.015 0.000 0.775 8 R N -0.785 119.725 120.500 0.017 0.000 2.237 8 R HA 0.011 4.351 4.340 -0.000 0.000 0.219 8 R C 0.113 176.432 176.300 0.033 0.000 1.080 8 R CA 0.379 56.493 56.100 0.022 0.000 0.995 8 R CB -0.359 29.946 30.300 0.008 0.000 0.875 8 R HN 0.076 nan 8.270 nan 0.000 0.462 9 V N 1.048 120.978 119.914 0.027 0.000 2.381 9 V HA 0.062 4.181 4.120 -0.000 0.000 0.257 9 V C 1.231 177.369 176.094 0.073 0.000 1.057 9 V CA 0.377 62.701 62.300 0.039 0.000 1.013 9 V CB 0.923 32.758 31.823 0.019 0.000 1.069 9 V HN 0.341 nan 8.190 nan 0.000 0.484 10 G N 3.864 112.736 108.800 0.119 0.000 3.020 10 G HA2 0.193 4.153 3.960 -0.000 0.000 0.217 10 G HA3 0.193 4.153 3.960 -0.000 0.000 0.217 10 G C -0.168 174.875 174.900 0.238 0.000 1.144 10 G CA 0.140 45.326 45.100 0.144 0.000 0.760 10 G HN 0.505 nan 8.290 nan 0.000 0.548 11 F N 0.281 120.260 119.950 0.047 0.000 2.635 11 F HA 0.618 5.145 4.527 -0.000 0.000 0.314 11 F C -1.521 174.290 175.800 0.019 0.000 1.119 11 F CA -1.087 56.929 58.000 0.026 0.000 1.000 11 F CB 1.890 40.899 39.000 0.014 0.000 1.278 11 F HN -0.134 nan 8.300 nan 0.000 0.446 12 V N 4.101 123.609 119.914 -0.676 0.000 2.876 12 V HA 0.916 5.036 4.120 -0.000 0.000 0.312 12 V C -0.806 174.850 176.094 -0.730 0.000 1.085 12 V CA -0.615 61.355 62.300 -0.550 0.000 0.945 12 V CB 1.850 33.409 31.823 -0.440 0.000 1.017 12 V HN 1.036 nan 8.190 nan 0.000 0.428 13 A N 3.357 125.915 122.820 -0.437 0.000 2.343 13 A HA 0.864 5.184 4.320 -0.000 0.000 0.316 13 A C -1.111 176.314 177.584 -0.264 0.000 1.104 13 A CA -0.541 51.311 52.037 -0.308 0.000 0.768 13 A CB 1.716 20.670 19.000 -0.076 0.000 1.213 13 A HN 0.698 nan 8.150 nan 0.000 0.456 14 V N 3.501 123.264 119.914 -0.251 0.000 2.350 14 V HA 0.387 4.507 4.120 -0.000 0.000 0.285 14 V C -0.448 175.549 176.094 -0.161 0.000 1.014 14 V CA -0.426 61.792 62.300 -0.137 0.000 0.831 14 V CB 1.206 32.989 31.823 -0.066 0.000 1.000 14 V HN 0.640 nan 8.190 nan 0.000 0.433 15 V N 3.991 123.851 119.914 -0.089 0.000 2.417 15 V HA 0.524 4.644 4.120 -0.000 0.000 0.291 15 V C 0.271 176.330 176.094 -0.059 0.000 1.024 15 V CA -0.277 61.945 62.300 -0.130 0.000 0.861 15 V CB 1.956 33.717 31.823 -0.103 0.000 0.985 15 V HN 0.856 nan 8.190 nan 0.000 0.436 16 T N 5.514 119.975 114.554 -0.155 0.000 2.779 16 T HA 0.655 5.005 4.350 -0.000 0.000 0.280 16 T C -0.801 173.835 174.700 -0.106 0.000 0.987 16 T CA -0.088 62.004 62.100 -0.015 0.000 0.966 16 T CB 0.669 69.522 68.868 -0.024 0.000 0.933 16 T HN 0.312 nan 8.240 nan 0.000 0.442 17 F N 5.146 125.129 119.950 0.055 0.000 2.402 17 F HA 0.398 4.925 4.527 -0.000 0.000 0.355 17 F C -2.089 173.743 175.800 0.054 0.000 1.123 17 F CA -2.693 55.347 58.000 0.066 0.000 1.021 17 F CB 1.736 40.796 39.000 0.100 0.000 1.160 17 F HN 0.257 nan 8.300 nan 0.000 0.451 18 P HA 0.316 nan 4.420 nan 0.000 0.293 18 P C -0.964 176.408 177.300 0.119 0.000 1.300 18 P CA -0.240 62.929 63.100 0.115 0.000 0.792 18 P CB 1.740 33.480 31.700 0.067 0.000 0.925 19 V N 0.334 120.308 119.914 0.101 0.000 3.074 19 V HA 0.500 4.619 4.120 -0.000 0.000 0.314 19 V C 0.769 176.901 176.094 0.062 0.000 1.117 19 V CA -0.875 61.477 62.300 0.086 0.000 1.014 19 V CB 2.061 33.937 31.823 0.088 0.000 1.057 19 V HN 0.442 nan 8.190 nan 0.000 0.438 20 D N 0.000 120.432 120.400 0.053 0.000 2.340 20 D HA 0.455 5.095 4.640 -0.000 0.000 0.220 20 D C 0.599 176.922 176.300 0.039 0.000 1.039 20 D CA 1.013 55.038 54.000 0.042 0.000 0.866 20 D CB 0.528 41.350 40.800 0.037 0.000 0.913 20 D HN 1.535 nan 8.370 nan 0.000 0.523 21 G N -0.398 108.428 108.800 0.043 0.000 2.337 21 G HA2 0.132 4.092 3.960 -0.000 0.000 0.298 21 G HA3 0.132 4.092 3.960 -0.000 0.000 0.298 21 G C -2.565 172.362 174.900 0.046 0.000 1.335 21 G CA -0.552 44.572 45.100 0.039 0.000 0.875 21 G HN -0.218 nan 8.290 nan 0.000 0.579 22 P HA -0.002 nan 4.420 nan 0.000 0.218 22 P C 2.096 179.434 177.300 0.064 0.000 1.148 22 P CA 2.448 65.576 63.100 0.048 0.000 0.822 22 P CB 0.071 31.789 31.700 0.030 0.000 0.784 23 A N -0.765 122.087 122.820 0.054 0.000 1.902 23 A HA -0.171 4.148 4.320 -0.000 0.000 0.217 23 A C 2.250 179.887 177.584 0.089 0.000 1.181 23 A CA 2.386 54.466 52.037 0.072 0.000 0.623 23 A CB -1.865 17.164 19.000 0.048 0.000 0.818 23 A HN 0.165 nan 8.150 nan 0.000 0.443 24 T N -0.082 114.509 114.554 0.061 0.000 2.821 24 T HA -0.135 4.215 4.350 -0.000 0.000 0.267 24 T C 2.018 176.744 174.700 0.043 0.000 1.046 24 T CA 1.510 63.637 62.100 0.046 0.000 1.139 24 T CB -0.247 68.647 68.868 0.043 0.000 0.871 24 T HN 0.604 nan 8.240 nan 0.000 0.454 25 Q N 0.092 119.930 119.800 0.063 0.000 2.077 25 Q HA -0.243 4.096 4.340 -0.000 0.000 0.206 25 Q C 2.204 178.241 176.000 0.061 0.000 0.989 25 Q CA 2.083 57.925 55.803 0.064 0.000 0.853 25 Q CB -0.278 28.509 28.738 0.083 0.000 0.907 25 Q HN 0.640 nan 8.270 nan 0.000 0.418 26 H N 0.698 119.765 119.070 -0.006 0.000 2.357 26 H HA -0.041 4.515 4.556 -0.000 0.000 0.301 26 H C 1.686 176.993 175.328 -0.035 0.000 1.082 26 H CA 1.711 57.748 56.048 -0.017 0.000 1.342 26 H CB 0.208 29.964 29.762 -0.011 0.000 1.389 26 H HN 0.036 nan 8.280 nan 0.000 0.511 27 K N -0.425 119.911 120.400 -0.107 0.000 2.097 27 K HA -0.114 4.206 4.320 -0.000 0.000 0.206 27 K C 2.114 178.604 176.600 -0.185 0.000 1.049 27 K CA 1.244 57.427 56.287 -0.173 0.000 0.933 27 K CB -0.175 32.295 32.500 -0.051 0.000 0.717 27 K HN 0.203 nan 8.250 nan 0.000 0.442 28 L N 0.783 121.920 121.223 -0.143 0.000 2.056 28 L HA -0.135 4.205 4.340 -0.000 0.000 0.207 28 L C 1.969 178.679 176.870 -0.266 0.000 1.078 28 L CA 1.467 56.198 54.840 -0.182 0.000 0.749 28 L CB -0.264 41.704 42.059 -0.151 0.000 0.901 28 L HN -0.108 nan 8.230 nan 0.000 0.433 29 V N -0.083 119.692 119.914 -0.232 0.000 2.358 29 V HA -0.290 3.830 4.120 -0.000 0.000 0.246 29 V C 2.574 178.481 176.094 -0.313 0.000 1.047 29 V CA 1.909 64.042 62.300 -0.278 0.000 1.035 29 V CB -0.703 31.040 31.823 -0.133 0.000 0.658 29 V HN 0.623 nan 8.190 nan 0.000 0.452 30 E N 0.066 120.073 120.200 -0.322 0.000 2.097 30 E HA -0.296 4.054 4.350 -0.000 0.000 0.196 30 E C 2.173 178.635 176.600 -0.229 0.000 1.000 30 E CA 1.850 58.075 56.400 -0.292 0.000 0.804 30 E CB -0.175 29.297 29.700 -0.380 0.000 0.740 30 E HN 0.460 nan 8.360 nan 0.000 0.454 31 L N 0.827 121.914 121.223 -0.225 0.000 2.017 31 L HA -0.060 4.280 4.340 -0.000 0.000 0.208 31 L C 2.285 179.027 176.870 -0.213 0.000 1.073 31 L CA 2.319 57.052 54.840 -0.177 0.000 0.745 31 L CB -0.813 41.158 42.059 -0.146 0.000 0.894 31 L HN 0.168 nan 8.230 nan 0.000 0.432 32 A N -1.374 121.238 122.820 -0.347 0.000 2.019 32 A HA -0.147 4.172 4.320 -0.000 0.000 0.219 32 A C 2.024 179.381 177.584 -0.380 0.000 1.164 32 A CA 1.873 53.629 52.037 -0.469 0.000 0.644 32 A CB -1.118 17.258 19.000 -1.041 0.000 0.805 32 A HN 0.628 nan 8.150 nan 0.000 0.449 33 T N -4.431 109.932 114.554 -0.317 0.000 3.176 33 T HA 0.372 4.722 4.350 -0.000 0.000 0.263 33 T C 1.138 175.760 174.700 -0.129 0.000 1.021 33 T CA 0.613 62.595 62.100 -0.198 0.000 0.905 33 T CB 0.436 69.204 68.868 -0.166 0.000 1.057 33 T HN 0.282 nan 8.240 nan 0.000 0.558 34 G N 0.144 108.869 108.800 -0.125 0.000 3.141 34 G HA2 0.480 4.440 3.960 -0.000 0.000 0.218 34 G HA3 0.480 4.440 3.960 -0.000 0.000 0.218 34 G C 1.135 176.005 174.900 -0.050 0.000 1.170 34 G CA -0.047 45.003 45.100 -0.083 0.000 0.769 34 G HN 1.042 nan 8.290 nan 0.000 0.546 35 G N -1.041 107.732 108.800 -0.045 0.000 2.255 35 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.196 35 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.196 35 G C 1.182 176.094 174.900 0.021 0.000 0.998 35 G CA 0.506 45.599 45.100 -0.013 0.000 0.656 35 G HN 0.627 nan 8.290 nan 0.000 0.490 36 V N 1.531 121.455 119.914 0.016 0.000 2.490 36 V HA 0.012 4.132 4.120 -0.000 0.000 0.250 36 V C 1.937 178.122 176.094 0.151 0.000 1.061 36 V CA 3.027 65.375 62.300 0.080 0.000 1.064 36 V CB -0.019 31.839 31.823 0.059 0.000 0.670 36 V HN 0.774 nan 8.190 nan 0.000 0.461 37 Q N -0.938 118.869 119.800 0.012 0.000 2.182 37 Q HA 0.176 4.516 4.340 -0.000 0.000 0.270 37 Q C 1.245 177.055 176.000 -0.318 0.000 0.861 37 Q CA 0.198 55.883 55.803 -0.197 0.000 1.098 37 Q CB 0.443 29.029 28.738 -0.252 0.000 1.188 37 Q HN 0.571 nan 8.270 nan 0.000 0.464 38 E N 1.979 122.132 120.200 -0.078 0.000 2.118 38 E HA -0.210 4.140 4.350 -0.000 0.000 0.195 38 E C 1.473 178.033 176.600 -0.067 0.000 0.992 38 E CA 2.304 58.671 56.400 -0.055 0.000 0.804 38 E CB -0.385 29.337 29.700 0.037 0.000 0.741 38 E HN 0.740 nan 8.360 nan 0.000 0.458 39 W N 0.415 121.704 121.300 -0.018 0.000 2.364 39 W HA -0.138 4.522 4.660 -0.000 0.000 0.281 39 W C 1.766 178.268 176.519 -0.029 0.000 1.219 39 W CA 0.543 57.882 57.345 -0.010 0.000 1.220 39 W CB -0.899 28.562 29.460 0.003 0.000 1.127 39 W HN 0.129 nan 8.180 nan 0.000 0.556 40 I N 2.067 122.001 120.570 -1.059 0.000 2.546 40 I HA -0.238 3.932 4.170 -0.000 0.000 0.255 40 I C 2.717 178.403 176.117 -0.718 0.000 1.163 40 I CA 0.984 61.611 61.300 -1.121 0.000 1.457 40 I CB -0.104 37.017 38.000 -1.464 0.000 1.092 40 I HN -0.098 nan 8.210 nan 0.000 0.434 41 R N 0.620 120.864 120.500 -0.425 0.000 2.127 41 R HA -0.161 4.179 4.340 -0.000 0.000 0.238 41 R C 1.370 177.707 176.300 0.062 0.000 1.134 41 R CA 1.163 57.201 56.100 -0.103 0.000 0.975 41 R CB -0.292 29.989 30.300 -0.031 0.000 0.865 41 R HN 0.444 nan 8.270 nan 0.000 0.447 42 E N 0.489 120.714 120.200 0.041 0.000 2.474 42 E HA 0.068 4.418 4.350 -0.000 0.000 0.195 42 E C 0.291 176.973 176.600 0.136 0.000 1.039 42 E CA -0.003 56.454 56.400 0.095 0.000 0.881 42 E CB 0.263 30.021 29.700 0.097 0.000 0.970 42 E HN 0.001 nan 8.360 nan 0.000 0.486 43 V N 4.261 124.266 119.914 0.152 0.000 2.540 43 V HA -0.005 4.115 4.120 -0.000 0.000 0.297 43 V C -2.111 174.138 176.094 0.258 0.000 1.024 43 V CA -0.846 61.602 62.300 0.248 0.000 1.105 43 V CB 0.160 32.171 31.823 0.313 0.000 0.938 43 V HN -0.007 nan 8.190 nan 0.000 0.482 44 P HA 0.238 nan 4.420 nan 0.000 0.263 44 P C 0.889 178.355 177.300 0.277 0.000 1.195 44 P CA 1.330 64.549 63.100 0.199 0.000 0.762 44 P CB 0.574 32.370 31.700 0.160 0.000 0.799 45 G N 2.754 111.689 108.800 0.226 0.000 2.241 45 G HA2 -0.279 3.680 3.960 -0.000 0.000 0.244 45 G HA3 -0.279 3.680 3.960 -0.000 0.000 0.244 45 G C 0.019 175.041 174.900 0.202 0.000 0.998 45 G CA -0.440 44.829 45.100 0.282 0.000 0.621 45 G HN 0.546 nan 8.290 nan 0.000 0.519 46 F N 2.366 122.225 119.950 -0.151 0.000 2.502 46 F HA 0.630 5.157 4.527 -0.000 0.000 0.371 46 F C 1.199 176.693 175.800 -0.510 0.000 1.083 46 F CA -0.366 57.129 58.000 -0.841 0.000 1.174 46 F CB 0.388 38.960 39.000 -0.713 0.000 1.096 46 F HN -0.008 nan 8.300 nan 0.000 0.545 47 L N 3.927 124.338 121.223 -1.353 0.000 2.467 47 L HA 0.268 4.608 4.340 -0.000 0.000 0.213 47 L C 0.232 176.418 176.870 -1.140 0.000 1.053 47 L CA 0.544 54.833 54.840 -0.919 0.000 0.847 47 L CB -0.053 41.715 42.059 -0.484 0.000 1.075 47 L HN 0.720 nan 8.230 nan 0.000 0.479 48 S N -0.918 113.868 115.700 -1.523 0.000 2.683 48 S HA 0.662 5.132 4.470 -0.000 0.000 0.278 48 S C -1.403 172.934 174.600 -0.438 0.000 1.059 48 S CA -0.383 57.293 58.200 -0.874 0.000 0.847 48 S CB 1.518 64.495 63.200 -0.372 0.000 1.078 48 S HN 0.102 nan 8.310 nan 0.000 0.456 49 A N 1.523 124.337 122.820 -0.010 0.000 2.411 49 A HA 0.779 5.099 4.320 -0.000 0.000 0.285 49 A C -0.407 177.199 177.584 0.037 0.000 1.129 49 A CA -0.597 51.479 52.037 0.065 0.000 0.736 49 A CB 1.399 20.535 19.000 0.227 0.000 1.186 49 A HN 0.897 nan 8.150 nan 0.000 0.445 50 T N 2.700 117.228 114.554 -0.044 0.000 2.770 50 T HA 0.529 4.879 4.350 -0.000 0.000 0.283 50 T C -1.125 173.451 174.700 -0.206 0.000 0.988 50 T CA 0.161 62.228 62.100 -0.054 0.000 0.957 50 T CB 0.194 69.040 68.868 -0.037 0.000 0.930 50 T HN 0.404 nan 8.240 nan 0.000 0.443 51 Y N 2.489 122.717 120.300 -0.121 0.000 2.330 51 Y HA 0.484 5.034 4.550 -0.000 0.000 0.336 51 Y C 0.585 176.384 175.900 -0.169 0.000 1.036 51 Y CA -0.629 57.448 58.100 -0.039 0.000 1.125 51 Y CB 0.949 39.378 38.460 -0.052 0.000 1.194 51 Y HN 0.679 nan 8.280 nan 0.000 0.469 52 H N 0.509 119.653 119.070 0.122 0.000 2.679 52 H HA 0.758 5.314 4.556 -0.000 0.000 0.367 52 H C -0.872 174.510 175.328 0.090 0.000 1.162 52 H CA -1.096 55.003 56.048 0.084 0.000 1.181 52 H CB 1.573 31.360 29.762 0.042 0.000 1.693 52 H HN 0.712 nan 8.280 nan 0.000 0.538 53 A N 1.467 124.399 122.820 0.187 0.000 2.276 53 A HA 0.471 4.791 4.320 -0.000 0.000 0.316 53 A C 0.117 177.769 177.584 0.113 0.000 1.229 53 A CA -0.673 51.445 52.037 0.135 0.000 0.851 53 A CB 0.046 19.107 19.000 0.101 0.000 1.165 53 A HN 0.792 nan 8.150 nan 0.000 0.513 54 S N 2.065 117.821 115.700 0.094 0.000 2.560 54 S HA 0.141 4.610 4.470 -0.000 0.000 0.284 54 S C 1.320 175.950 174.600 0.049 0.000 1.327 54 S CA 0.352 58.588 58.200 0.060 0.000 1.055 54 S CB 0.511 63.740 63.200 0.048 0.000 0.868 54 S HN 1.328 nan 8.310 nan 0.000 0.506 55 T N -1.031 113.544 114.554 0.034 0.000 2.881 55 T HA -0.162 4.188 4.350 -0.000 0.000 0.270 55 T C 1.021 175.735 174.700 0.023 0.000 1.068 55 T CA 1.228 63.344 62.100 0.027 0.000 1.131 55 T CB -0.761 68.117 68.868 0.017 0.000 0.871 55 T HN 0.826 nan 8.240 nan 0.000 0.479 56 D N 1.101 121.514 120.400 0.023 0.000 2.349 56 D HA 0.205 4.845 4.640 -0.000 0.000 0.224 56 D C 1.675 177.991 176.300 0.026 0.000 1.029 56 D CA 0.544 54.556 54.000 0.020 0.000 0.879 56 D CB -0.914 39.896 40.800 0.016 0.000 0.906 56 D HN 0.607 nan 8.370 nan 0.000 0.528 57 G N 0.044 108.865 108.800 0.035 0.000 2.184 57 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.264 57 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.264 57 G C 1.116 176.044 174.900 0.047 0.000 0.975 57 G CA 1.064 46.188 45.100 0.040 0.000 0.642 57 G HN 0.653 nan 8.290 nan 0.000 0.536 58 T N -3.150 111.432 114.554 0.046 0.000 3.065 58 T HA 0.700 5.050 4.350 -0.000 0.000 0.252 58 T C 0.894 175.636 174.700 0.069 0.000 1.099 58 T CA 1.421 63.552 62.100 0.051 0.000 1.063 58 T CB 0.563 69.454 68.868 0.039 0.000 0.948 58 T HN 1.856 nan 8.240 nan 0.000 0.506 59 A N 0.129 122.998 122.820 0.081 0.000 2.606 59 A HA 0.719 5.038 4.320 -0.000 0.000 0.293 59 A C -1.450 176.217 177.584 0.138 0.000 1.082 59 A CA -0.732 51.374 52.037 0.116 0.000 0.685 59 A CB 1.783 20.843 19.000 0.099 0.000 1.284 59 A HN 0.197 nan 8.150 nan 0.000 0.408 60 V N 0.991 121.027 119.914 0.202 0.000 2.448 60 V HA 0.569 4.689 4.120 -0.000 0.000 0.295 60 V C -0.638 175.645 176.094 0.315 0.000 1.025 60 V CA -0.438 61.993 62.300 0.218 0.000 0.859 60 V CB 1.561 33.467 31.823 0.138 0.000 0.988 60 V HN 0.708 nan 8.190 nan 0.000 0.431 61 V N 4.348 124.419 119.914 0.261 0.000 2.495 61 V HA 0.487 4.606 4.120 -0.000 0.000 0.298 61 V C -0.295 175.932 176.094 0.222 0.000 1.031 61 V CA -0.768 61.663 62.300 0.219 0.000 0.871 61 V CB 2.091 33.958 31.823 0.075 0.000 0.988 61 V HN 0.892 nan 8.190 nan 0.000 0.432 62 N N 3.230 122.000 118.700 0.116 0.000 2.424 62 N HA 0.282 5.021 4.740 -0.000 0.000 0.271 62 N C -1.367 174.155 175.510 0.020 0.000 0.985 62 N CA -0.415 52.548 53.050 -0.145 0.000 0.921 62 N CB 1.080 39.369 38.487 -0.330 0.000 1.149 62 N HN 0.637 nan 8.380 nan 0.000 0.492 63 Y N 3.169 123.449 120.300 -0.034 0.000 2.369 63 Y HA 0.649 5.199 4.550 -0.000 0.000 0.337 63 Y C -0.920 174.949 175.900 -0.051 0.000 0.961 63 Y CA -0.863 57.220 58.100 -0.028 0.000 1.186 63 Y CB 0.639 39.117 38.460 0.030 0.000 1.139 63 Y HN 0.625 nan 8.280 nan 0.000 0.494 64 A N 6.463 129.042 122.820 -0.401 0.000 2.318 64 A HA 0.569 4.888 4.320 -0.000 0.000 0.317 64 A C -1.105 176.253 177.584 -0.376 0.000 1.159 64 A CA -0.825 51.049 52.037 -0.272 0.000 0.799 64 A CB 0.914 19.929 19.000 0.024 0.000 1.194 64 A HN 0.828 nan 8.150 nan 0.000 0.479 65 Q N 0.804 120.354 119.800 -0.417 0.000 2.256 65 Q HA 0.506 4.845 4.340 -0.000 0.000 0.257 65 Q C -1.612 174.169 176.000 -0.364 0.000 0.936 65 Q CA 0.038 55.647 55.803 -0.324 0.000 0.903 65 Q CB 1.953 30.520 28.738 -0.284 0.000 1.263 65 Q HN 0.754 nan 8.270 nan 0.000 0.440 66 W N 0.386 121.660 121.300 -0.045 0.000 2.950 66 W HA 0.281 4.941 4.660 -0.000 0.000 0.340 66 W C 0.811 177.377 176.519 0.078 0.000 1.139 66 W CA -0.430 56.962 57.345 0.077 0.000 1.188 66 W CB 1.515 31.141 29.460 0.276 0.000 1.426 66 W HN 0.675 nan 8.180 nan 0.000 0.531 67 E N 0.638 121.030 120.200 0.318 0.000 2.150 67 E HA -0.067 4.283 4.350 -0.000 0.000 0.193 67 E C 0.492 177.212 176.600 0.201 0.000 0.985 67 E CA 1.169 57.682 56.400 0.190 0.000 0.814 67 E CB 0.294 30.080 29.700 0.144 0.000 0.752 67 E HN 0.309 nan 8.360 nan 0.000 0.466 68 S N -1.729 114.120 115.700 0.248 0.000 2.587 68 S HA 0.156 4.626 4.470 -0.000 0.000 0.269 68 S C 0.337 174.912 174.600 -0.041 0.000 1.154 68 S CA -0.916 57.361 58.200 0.128 0.000 0.824 68 S CB 1.667 64.903 63.200 0.060 0.000 1.118 68 S HN 0.070 nan 8.310 nan 0.000 0.462 69 E N 0.442 120.436 120.200 -0.344 0.000 2.110 69 E HA -0.233 4.117 4.350 -0.000 0.000 0.193 69 E C 1.822 178.177 176.600 -0.407 0.000 0.988 69 E CA 1.454 57.333 56.400 -0.870 0.000 0.804 69 E CB -0.167 29.045 29.700 -0.812 0.000 0.745 69 E HN 0.702 nan 8.360 nan 0.000 0.458 70 Q N -0.146 119.531 119.800 -0.204 0.000 2.124 70 Q HA -0.180 4.160 4.340 -0.000 0.000 0.202 70 Q C 2.006 177.956 176.000 -0.084 0.000 0.977 70 Q CA 1.377 57.104 55.803 -0.127 0.000 0.850 70 Q CB -0.135 28.563 28.738 -0.067 0.000 0.901 70 Q HN 0.337 nan 8.270 nan 0.000 0.429 71 A N 0.042 122.858 122.820 -0.007 0.000 1.898 71 A HA -0.210 4.110 4.320 -0.000 0.000 0.216 71 A C 1.870 179.438 177.584 -0.026 0.000 1.181 71 A CA 1.343 53.438 52.037 0.096 0.000 0.620 71 A CB -1.034 18.126 19.000 0.267 0.000 0.819 71 A HN 0.698 nan 8.150 nan 0.000 0.442 72 Y N 0.558 120.630 120.300 -0.380 0.000 2.128 72 Y HA -0.239 4.311 4.550 0.000 0.000 0.284 72 Y C 2.501 178.114 175.900 -0.477 0.000 1.154 72 Y CA 2.203 59.745 58.100 -0.929 0.000 1.149 72 Y CB -0.272 37.523 38.460 -1.110 0.000 0.976 72 Y HN 0.223 nan 8.280 nan 0.000 0.505 73 R N -0.494 119.764 120.500 -0.403 0.000 2.073 73 R HA -0.130 4.210 4.340 -0.000 0.000 0.234 73 R C 2.184 178.327 176.300 -0.261 0.000 1.134 73 R CA 1.816 57.705 56.100 -0.351 0.000 0.952 73 R CB -0.642 29.538 30.300 -0.199 0.000 0.850 73 R HN 0.302 nan 8.270 nan 0.000 0.433 74 V N 1.256 121.071 119.914 -0.164 0.000 2.346 74 V HA -0.171 3.949 4.120 -0.000 0.000 0.244 74 V C 1.347 177.414 176.094 -0.045 0.000 1.037 74 V CA 1.887 64.134 62.300 -0.088 0.000 1.029 74 V CB -0.487 31.314 31.823 -0.037 0.000 0.663 74 V HN 0.409 nan 8.190 nan 0.000 0.454 75 N N -1.399 117.306 118.700 0.009 0.000 2.415 75 N HA 0.040 4.780 4.740 -0.000 0.000 0.176 75 N C 1.417 177.069 175.510 0.238 0.000 1.042 75 N CA 0.749 53.893 53.050 0.156 0.000 0.902 75 N CB 0.152 38.809 38.487 0.284 0.000 0.986 75 N HN 0.482 nan 8.380 nan 0.000 0.447 76 F N 0.462 120.316 119.950 -0.160 0.000 2.534 76 F HA 0.383 4.910 4.527 -0.000 0.000 0.274 76 F C 2.222 177.906 175.800 -0.194 0.000 0.917 76 F CA 0.411 58.347 58.000 -0.106 0.000 1.145 76 F CB -0.689 38.089 39.000 -0.371 0.000 1.145 76 F HN -0.122 nan 8.300 nan 0.000 0.746 77 G N 0.195 108.713 108.800 -0.470 0.000 2.442 77 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.219 77 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.219 77 G C 1.536 176.259 174.900 -0.294 0.000 1.141 77 G CA 0.800 45.645 45.100 -0.424 0.000 0.763 77 G HN 0.575 nan 8.290 nan 0.000 0.554 78 A N -0.522 122.160 122.820 -0.231 0.000 2.238 78 A HA 0.211 4.531 4.320 -0.000 0.000 0.208 78 A C 0.897 178.383 177.584 -0.164 0.000 1.177 78 A CA 0.315 52.254 52.037 -0.164 0.000 0.804 78 A CB -0.006 18.921 19.000 -0.123 0.000 0.823 78 A HN 0.310 nan 8.150 nan 0.000 0.482 79 D N -0.024 120.255 120.400 -0.202 0.000 2.225 79 D HA 0.233 4.873 4.640 -0.000 0.000 0.248 79 D C -1.770 174.356 176.300 -0.290 0.000 1.096 79 D CA -1.952 51.913 54.000 -0.224 0.000 0.863 79 D CB 1.724 42.408 40.800 -0.194 0.000 1.156 79 D HN 0.006 nan 8.370 nan 0.000 0.450 80 P HA -0.041 nan 4.420 nan 0.000 0.223 80 P C 1.050 178.177 177.300 -0.288 0.000 1.151 80 P CA 0.582 63.541 63.100 -0.235 0.000 0.787 80 P CB 0.393 31.983 31.700 -0.182 0.000 0.788 81 R N 0.492 120.713 120.500 -0.465 0.000 2.193 81 R HA -0.058 4.282 4.340 -0.000 0.000 0.229 81 R C 2.467 178.609 176.300 -0.263 0.000 1.110 81 R CA 1.633 57.368 56.100 -0.609 0.000 0.988 81 R CB -0.588 28.809 30.300 -1.505 0.000 0.871 81 R HN 0.354 nan 8.270 nan 0.000 0.458 82 S N 0.097 115.631 115.700 -0.277 0.000 2.406 82 S HA -0.012 4.458 4.470 -0.000 0.000 0.228 82 S C 2.138 176.674 174.600 -0.105 0.000 1.020 82 S CA 0.706 58.719 58.200 -0.311 0.000 0.965 82 S CB 0.086 62.633 63.200 -1.088 0.000 0.798 82 S HN 0.332 nan 8.310 nan 0.000 0.488 83 A N 1.947 124.693 122.820 -0.124 0.000 1.929 83 A HA 0.024 4.344 4.320 -0.000 0.000 0.216 83 A C 2.132 179.717 177.584 0.003 0.000 1.176 83 A CA 1.138 53.148 52.037 -0.044 0.000 0.628 83 A CB -0.579 18.380 19.000 -0.068 0.000 0.816 83 A HN 0.593 nan 8.150 nan 0.000 0.444 84 E N -0.559 119.627 120.200 -0.023 0.000 2.058 84 E HA -0.228 4.122 4.350 -0.000 0.000 0.194 84 E C 1.949 178.606 176.600 0.095 0.000 0.997 84 E CA 1.374 57.780 56.400 0.010 0.000 0.801 84 E CB -0.310 29.367 29.700 -0.039 0.000 0.746 84 E HN 0.499 nan 8.360 nan 0.000 0.450 85 L N 1.540 122.871 121.223 0.180 0.000 2.012 85 L HA -0.206 4.134 4.340 -0.000 0.000 0.210 85 L C 2.398 179.405 176.870 0.227 0.000 1.073 85 L CA 1.806 56.802 54.840 0.260 0.000 0.748 85 L CB -0.396 41.916 42.059 0.423 0.000 0.891 85 L HN -0.030 nan 8.230 nan 0.000 0.431 86 R N -0.268 120.363 120.500 0.218 0.000 2.083 86 R HA -0.219 4.121 4.340 -0.000 0.000 0.237 86 R C 2.128 178.521 176.300 0.156 0.000 1.137 86 R CA 2.165 58.391 56.100 0.210 0.000 0.951 86 R CB -0.313 30.087 30.300 0.166 0.000 0.851 86 R HN 0.585 nan 8.270 nan 0.000 0.434 87 E N -0.005 120.259 120.200 0.107 0.000 2.058 87 E HA -0.200 4.149 4.350 -0.000 0.000 0.194 87 E C 2.029 178.679 176.600 0.083 0.000 0.997 87 E CA 1.351 57.799 56.400 0.080 0.000 0.801 87 E CB -0.214 29.516 29.700 0.050 0.000 0.746 87 E HN 0.466 nan 8.360 nan 0.000 0.450 88 A N 1.447 124.319 122.820 0.087 0.000 1.873 88 A HA -0.205 4.115 4.320 -0.000 0.000 0.218 88 A C 2.230 179.857 177.584 0.072 0.000 1.193 88 A CA 1.437 53.517 52.037 0.071 0.000 0.629 88 A CB -0.816 18.229 19.000 0.075 0.000 0.826 88 A HN 0.163 nan 8.150 nan 0.000 0.447 89 L N -0.062 121.227 121.223 0.111 0.000 2.291 89 L HA -0.087 4.253 4.340 -0.000 0.000 0.214 89 L C 2.307 179.264 176.870 0.145 0.000 1.120 89 L CA 1.212 56.118 54.840 0.110 0.000 0.799 89 L CB -0.380 41.794 42.059 0.192 0.000 0.925 89 L HN 0.335 nan 8.230 nan 0.000 0.446 90 S N -0.577 115.213 115.700 0.149 0.000 2.527 90 S HA -0.068 4.402 4.470 -0.000 0.000 0.222 90 S C 2.056 176.708 174.600 0.088 0.000 0.985 90 S CA 0.860 59.139 58.200 0.132 0.000 0.921 90 S CB -0.034 63.234 63.200 0.113 0.000 0.772 90 S HN 0.571 nan 8.310 nan 0.000 0.529 91 S N 1.012 116.752 115.700 0.067 0.000 2.489 91 S HA 0.133 4.603 4.470 -0.000 0.000 0.228 91 S C 0.521 175.144 174.600 0.038 0.000 0.995 91 S CA -0.269 57.958 58.200 0.046 0.000 0.934 91 S CB -0.499 62.723 63.200 0.036 0.000 0.771 91 S HN 0.315 nan 8.310 nan 0.000 0.522 92 L N 3.643 124.889 121.223 0.039 0.000 2.462 92 L HA 0.384 4.724 4.340 -0.000 0.000 0.272 92 L C -2.520 174.370 176.870 0.032 0.000 1.166 92 L CA -1.842 53.013 54.840 0.025 0.000 0.880 92 L CB -0.110 41.957 42.059 0.014 0.000 1.142 92 L HN 0.011 nan 8.230 nan 0.000 0.473 93 P HA 0.262 nan 4.420 nan 0.000 0.265 93 P C 0.550 177.869 177.300 0.031 0.000 1.193 93 P CA 0.764 63.880 63.100 0.027 0.000 0.765 93 P CB 0.769 32.482 31.700 0.021 0.000 0.823 94 G N 1.691 110.513 108.800 0.037 0.000 2.238 94 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.217 94 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.217 94 G C -0.286 174.647 174.900 0.055 0.000 0.996 94 G CA -0.469 44.656 45.100 0.041 0.000 0.632 94 G HN 0.570 nan 8.290 nan 0.000 0.503 95 L N 2.468 123.729 121.223 0.065 0.000 2.433 95 L HA 0.620 4.960 4.340 -0.000 0.000 0.275 95 L C 1.476 178.392 176.870 0.077 0.000 1.128 95 L CA 0.025 54.920 54.840 0.091 0.000 0.875 95 L CB 0.627 42.753 42.059 0.112 0.000 1.171 95 L HN 0.186 nan 8.230 nan 0.000 0.463 96 M N 3.749 123.394 119.600 0.075 0.000 2.428 96 M HA 0.437 4.916 4.480 -0.000 0.000 0.239 96 M C 0.682 177.011 176.300 0.049 0.000 1.121 96 M CA 0.063 55.396 55.300 0.056 0.000 1.019 96 M CB -0.627 32.002 32.600 0.049 0.000 1.485 96 M HN 0.608 nan 8.290 nan 0.000 0.484 97 G N 0.279 109.113 108.800 0.057 0.000 2.506 97 G HA2 0.567 4.527 3.960 -0.000 0.000 0.292 97 G HA3 0.567 4.527 3.960 -0.000 0.000 0.292 97 G C -3.244 171.680 174.900 0.040 0.000 1.425 97 G CA -0.784 44.339 45.100 0.039 0.000 0.788 97 G HN -0.104 nan 8.290 nan 0.000 0.490 98 P HA 0.380 nan 4.420 nan 0.000 0.274 98 P C -2.487 174.777 177.300 -0.060 0.000 1.231 98 P CA -1.060 62.041 63.100 0.002 0.000 0.790 98 P CB 0.079 31.778 31.700 -0.002 0.000 0.951 99 P HA 0.144 nan 4.420 nan 0.000 0.268 99 P C -0.598 176.553 177.300 -0.250 0.000 1.205 99 P CA 0.234 63.108 63.100 -0.376 0.000 0.771 99 P CB 0.431 31.727 31.700 -0.674 0.000 0.858 100 K N 1.794 122.045 120.400 -0.249 0.000 2.235 100 K HA 0.720 5.040 4.320 -0.000 0.000 0.266 100 K C -0.535 175.918 176.600 -0.245 0.000 0.980 100 K CA -0.697 55.476 56.287 -0.190 0.000 0.849 100 K CB 1.925 34.346 32.500 -0.132 0.000 1.098 100 K HN 0.424 nan 8.250 nan 0.000 0.445 101 A N 2.362 125.015 122.820 -0.278 0.000 2.340 101 A HA 0.698 5.018 4.320 -0.000 0.000 0.331 101 A C -0.860 176.400 177.584 -0.540 0.000 1.140 101 A CA -0.709 51.062 52.037 -0.442 0.000 0.801 101 A CB 1.237 19.881 19.000 -0.593 0.000 1.234 101 A HN 0.421 nan 8.150 nan 0.000 0.469 102 V N 1.799 121.367 119.914 -0.577 0.000 2.531 102 V HA 0.484 4.603 4.120 -0.000 0.000 0.301 102 V C -1.287 174.461 176.094 -0.577 0.000 1.034 102 V CA -0.334 61.685 62.300 -0.469 0.000 0.865 102 V CB 1.176 32.857 31.823 -0.237 0.000 0.995 102 V HN 0.701 nan 8.190 nan 0.000 0.424 103 F N 5.561 125.414 119.950 -0.162 0.000 2.399 103 F HA 0.872 5.399 4.527 -0.000 0.000 0.334 103 F C 0.303 175.938 175.800 -0.276 0.000 1.097 103 F CA -0.693 57.125 58.000 -0.304 0.000 1.076 103 F CB 1.591 40.516 39.000 -0.126 0.000 1.162 103 F HN 0.557 nan 8.300 nan 0.000 0.495 104 M N 0.550 120.001 119.600 -0.248 0.000 2.732 104 M HA 0.667 5.147 4.480 -0.000 0.000 0.272 104 M C -1.713 174.490 176.300 -0.163 0.000 1.203 104 M CA -0.778 54.434 55.300 -0.146 0.000 0.841 104 M CB 2.531 35.062 32.600 -0.115 0.000 1.685 104 M HN 0.479 nan 8.290 nan 0.000 0.492 105 T N -0.780 113.753 114.554 -0.035 0.000 2.841 105 T HA 0.759 5.109 4.350 -0.000 0.000 0.283 105 T C -2.921 171.786 174.700 0.012 0.000 1.000 105 T CA -1.512 60.593 62.100 0.009 0.000 0.977 105 T CB 1.077 69.985 68.868 0.067 0.000 0.979 105 T HN 0.567 nan 8.240 nan 0.000 0.446 106 P HA 0.360 nan 4.420 nan 0.000 0.267 106 P C 0.332 177.648 177.300 0.027 0.000 1.205 106 P CA -0.538 62.581 63.100 0.031 0.000 0.765 106 P CB 0.537 32.262 31.700 0.042 0.000 0.828 107 R N 1.304 121.817 120.500 0.021 0.000 2.517 107 R HA 0.403 4.743 4.340 -0.000 0.000 0.265 107 R C 0.590 176.897 176.300 0.013 0.000 0.921 107 R CA 0.052 56.162 56.100 0.017 0.000 1.054 107 R CB 0.950 31.259 30.300 0.015 0.000 1.340 107 R HN 0.680 nan 8.270 nan 0.000 0.551 108 G N -0.426 108.380 108.800 0.011 0.000 2.519 108 G HA2 0.621 4.581 3.960 -0.000 0.000 0.292 108 G HA3 0.621 4.581 3.960 -0.000 0.000 0.292 108 G C -1.838 173.064 174.900 0.003 0.000 1.507 108 G CA 0.088 45.192 45.100 0.006 0.000 0.806 108 G HN 0.181 nan 8.290 nan 0.000 0.523 109 A N -0.021 122.799 122.820 -0.001 0.000 2.609 109 A HA 0.875 5.195 4.320 -0.000 0.000 0.291 109 A C -1.391 176.188 177.584 -0.008 0.000 1.096 109 A CA -0.654 51.380 52.037 -0.006 0.000 0.684 109 A CB 1.343 20.340 19.000 -0.004 0.000 1.282 109 A HN 0.987 nan 8.150 nan 0.000 0.412 110 I N 1.238 121.800 120.570 -0.014 0.000 2.439 110 I HA 0.400 4.570 4.170 -0.000 0.000 0.283 110 I C -1.196 174.912 176.117 -0.016 0.000 1.023 110 I CA -0.294 60.998 61.300 -0.014 0.000 1.100 110 I CB 1.477 39.467 38.000 -0.016 0.000 1.238 110 I HN 0.465 nan 8.210 nan 0.000 0.445 111 L N 7.182 128.397 121.223 -0.013 0.000 2.313 111 L HA 0.674 5.014 4.340 -0.000 0.000 0.268 111 L C -1.982 174.880 176.870 -0.013 0.000 1.010 111 L CA -1.365 53.467 54.840 -0.014 0.000 0.814 111 L CB 0.726 42.778 42.059 -0.012 0.000 1.304 111 L HN 0.392 nan 8.230 nan 0.000 0.441 112 P HA 0.295 nan 4.420 nan 0.000 0.272 112 P C -0.900 176.394 177.300 -0.010 0.000 1.223 112 P CA -0.475 62.618 63.100 -0.012 0.000 0.784 112 P CB 1.117 32.809 31.700 -0.013 0.000 0.923 113 S N 0.000 115.695 115.700 -0.009 0.000 2.498 113 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 113 S CA 0.000 58.196 58.200 -0.007 0.000 1.107 113 S CB 0.000 63.196 63.200 -0.007 0.000 0.593 113 S HN 0.000 nan 8.310 nan 0.000 0.517