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 3owc_1_A DATA FIRST_RESID 11 DATA SEQUENCE ELQLVPFQLG HFPILQRWFA TEKELVQWAG PALRHPLSLE QXHEDLAESR DATA SEQUENCE RRPPLRLLWS ACRDDQVIGH CQLLFDRRNG VVRLARIVLA PSARGQGLGL DATA SEQUENCE PXLEALLAEA FADADIERVE LNVYDWNAAA RHLYRRAGFR EEGLRRSATR DATA SEQUENCE VGRERWNVVL XGLLRQEWAA GG 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 11 E HA 0.000 nan 4.350 nan 0.000 0.291 11 E C 0.000 176.614 176.600 0.023 0.000 1.382 11 E CA 0.000 56.411 56.400 0.018 0.000 0.976 11 E CB 0.000 29.708 29.700 0.013 0.000 0.812 12 L N 2.574 123.810 121.223 0.023 0.000 2.326 12 L HA 0.415 4.756 4.340 0.001 0.000 0.278 12 L C -1.129 175.764 176.870 0.038 0.000 1.092 12 L CA -0.262 54.596 54.840 0.029 0.000 0.810 12 L CB 0.963 43.036 42.059 0.023 0.000 1.153 12 L HN 0.353 nan 8.230 nan 0.000 0.439 13 Q N 4.785 124.617 119.800 0.054 0.000 2.365 13 Q HA 0.570 4.910 4.340 0.001 0.000 0.269 13 Q C -1.338 174.717 176.000 0.092 0.000 1.061 13 Q CA -0.401 55.442 55.803 0.068 0.000 0.816 13 Q CB 2.772 31.560 28.738 0.084 0.000 1.325 13 Q HN 0.620 nan 8.270 nan 0.000 0.446 14 L N 2.559 123.831 121.223 0.081 0.000 2.282 14 L HA 0.725 5.066 4.340 0.001 0.000 0.288 14 L C -0.554 176.508 176.870 0.319 0.000 1.033 14 L CA -1.015 53.911 54.840 0.144 0.000 0.807 14 L CB 1.140 43.139 42.059 -0.100 0.000 1.209 14 L HN 0.529 nan 8.230 nan 0.000 0.423 15 V N 1.890 122.078 119.914 0.457 0.000 3.074 15 V HA 0.699 4.820 4.120 0.001 0.000 0.314 15 V C -2.701 173.667 176.094 0.457 0.000 1.117 15 V CA -2.683 59.877 62.300 0.434 0.000 1.014 15 V CB 1.863 33.868 31.823 0.302 0.000 1.057 15 V HN 0.468 nan 8.190 nan 0.000 0.438 16 P HA 0.204 nan 4.420 nan 0.000 0.268 16 P C -0.671 176.704 177.300 0.126 0.000 1.204 16 P CA 0.102 63.185 63.100 -0.030 0.000 0.768 16 P CB 0.052 31.686 31.700 -0.109 0.000 0.842 17 F N 3.926 123.871 119.950 -0.008 0.000 2.553 17 F HA 0.134 4.662 4.527 0.002 0.000 0.356 17 F C 0.603 176.401 175.800 -0.003 0.000 1.142 17 F CA 0.807 58.881 58.000 0.124 0.000 1.322 17 F CB 0.454 39.559 39.000 0.175 0.000 1.126 17 F HN 0.375 nan 8.300 nan 0.000 0.599 18 Q N 4.220 123.435 119.800 -0.976 0.000 2.462 18 Q HA 0.380 4.721 4.340 0.001 0.000 0.285 18 Q C -0.463 174.929 176.000 -1.013 0.000 1.035 18 Q CA -0.943 54.376 55.803 -0.807 0.000 0.799 18 Q CB 1.495 29.878 28.738 -0.591 0.000 1.452 18 Q HN 0.677 nan 8.270 nan 0.000 0.404 19 L N 0.669 121.581 121.223 -0.518 0.000 2.191 19 L HA -0.061 4.279 4.340 0.001 0.000 0.212 19 L C 2.037 178.792 176.870 -0.192 0.000 1.103 19 L CA 1.537 56.207 54.840 -0.283 0.000 0.769 19 L CB -0.675 41.292 42.059 -0.153 0.000 0.908 19 L HN 1.075 nan 8.230 nan 0.000 0.438 20 G N -0.996 107.641 108.800 -0.272 0.000 2.479 20 G HA2 -0.247 3.714 3.960 0.001 0.000 0.220 20 G HA3 -0.247 3.714 3.960 0.001 0.000 0.220 20 G C 1.183 176.057 174.900 -0.045 0.000 1.115 20 G CA 0.642 45.642 45.100 -0.165 0.000 0.757 20 G HN 0.555 nan 8.290 nan 0.000 0.560 21 H N -2.077 116.894 119.070 -0.166 0.000 2.575 21 H HA 0.190 4.746 4.556 0.001 0.000 0.267 21 H C 1.809 177.144 175.328 0.012 0.000 0.966 21 H CA -0.376 55.626 56.048 -0.076 0.000 1.165 21 H CB 0.220 29.952 29.762 -0.049 0.000 1.433 21 H HN 0.348 nan 8.280 nan 0.000 0.544 22 F N 3.044 123.008 119.950 0.022 0.000 2.171 22 F HA -0.057 4.471 4.527 0.001 0.000 0.300 22 F C -1.049 174.748 175.800 -0.006 0.000 1.090 22 F CA 0.392 58.460 58.000 0.115 0.000 1.293 22 F CB -0.645 38.421 39.000 0.110 0.000 1.013 22 F HN 0.039 nan 8.300 nan 0.000 0.486 23 P HA -0.147 nan 4.420 nan 0.000 0.220 23 P C 1.813 178.924 177.300 -0.316 0.000 1.148 23 P CA 1.243 64.223 63.100 -0.199 0.000 0.803 23 P CB -0.093 31.589 31.700 -0.029 0.000 0.782 24 I N -1.029 119.357 120.570 -0.306 0.000 2.193 24 I HA -0.125 4.046 4.170 0.001 0.000 0.240 24 I C 2.264 177.779 176.117 -1.003 0.000 1.084 24 I CA 0.926 61.974 61.300 -0.420 0.000 1.365 24 I CB -1.864 35.994 38.000 -0.237 0.000 1.064 24 I HN -0.041 nan 8.210 nan 0.000 0.410 25 L N 1.216 121.805 121.223 -1.058 0.000 2.013 25 L HA -0.257 4.084 4.340 0.001 0.000 0.212 25 L C 2.644 178.952 176.870 -0.936 0.000 1.073 25 L CA 2.032 56.058 54.840 -1.355 0.000 0.753 25 L CB -1.041 40.630 42.059 -0.647 0.000 0.890 25 L HN 0.366 nan 8.230 nan 0.000 0.432 26 Q N -0.628 118.685 119.800 -0.811 0.000 2.181 26 Q HA -0.252 4.089 4.340 0.001 0.000 0.205 26 Q C 2.251 178.083 176.000 -0.279 0.000 0.980 26 Q CA 1.707 57.174 55.803 -0.559 0.000 0.862 26 Q CB -0.113 28.149 28.738 -0.792 0.000 0.905 26 Q HN 0.545 nan 8.270 nan 0.000 0.429 27 R N -0.879 119.392 120.500 -0.380 0.000 2.280 27 R HA -0.095 4.245 4.340 0.001 0.000 0.207 27 R C 1.213 177.469 176.300 -0.073 0.000 1.043 27 R CA 0.693 56.686 56.100 -0.178 0.000 1.006 27 R CB 0.070 30.281 30.300 -0.148 0.000 0.885 27 R HN 0.426 nan 8.270 nan 0.000 0.467 28 W N -0.238 120.839 121.300 -0.372 0.000 3.047 28 W HA 0.104 4.764 4.660 0.001 0.000 0.250 28 W C -0.275 175.748 176.519 -0.825 0.000 1.314 28 W CA -0.125 56.810 57.345 -0.683 0.000 1.540 28 W CB -0.252 28.602 29.460 -1.009 0.000 1.127 28 W HN -0.132 nan 8.180 nan 0.000 0.679 29 F N -0.461 119.548 119.950 0.098 0.000 2.445 29 F HA 0.531 5.060 4.527 0.002 0.000 0.348 29 F C 0.899 176.832 175.800 0.221 0.000 1.125 29 F CA -0.829 57.247 58.000 0.127 0.000 0.983 29 F CB 0.809 39.878 39.000 0.115 0.000 1.198 29 F HN -0.214 nan 8.300 nan 0.000 0.436 30 A N 1.577 124.532 122.820 0.224 0.000 2.030 30 A HA 0.218 4.539 4.320 0.001 0.000 0.215 30 A C 0.993 178.346 177.584 -0.384 0.000 1.164 30 A CA 1.182 53.244 52.037 0.041 0.000 0.697 30 A CB -0.189 18.815 19.000 0.007 0.000 0.827 30 A HN 0.656 nan 8.150 nan 0.000 0.457 31 T N -4.508 109.923 114.554 -0.204 0.000 2.887 31 T HA 0.448 4.799 4.350 0.001 0.000 0.292 31 T C 0.522 175.231 174.700 0.015 0.000 1.087 31 T CA 0.122 62.063 62.100 -0.264 0.000 1.009 31 T CB 1.729 70.553 68.868 -0.074 0.000 1.203 31 T HN 0.201 nan 8.240 nan 0.000 0.518 32 E N 0.601 120.836 120.200 0.058 0.000 2.085 32 E HA -0.207 4.144 4.350 0.001 0.000 0.194 32 E C 1.910 178.609 176.600 0.166 0.000 0.994 32 E CA 1.293 57.787 56.400 0.157 0.000 0.801 32 E CB -0.067 29.700 29.700 0.113 0.000 0.743 32 E HN 0.678 nan 8.360 nan 0.000 0.453 33 K N 0.360 120.844 120.400 0.141 0.000 2.097 33 K HA -0.203 4.118 4.320 0.001 0.000 0.206 33 K C 1.946 178.711 176.600 0.274 0.000 1.049 33 K CA 1.692 58.094 56.287 0.191 0.000 0.933 33 K CB 0.020 32.602 32.500 0.136 0.000 0.717 33 K HN 0.200 nan 8.250 nan 0.000 0.442 34 E N 0.519 120.880 120.200 0.269 0.000 2.106 34 E HA -0.159 4.191 4.350 0.001 0.000 0.192 34 E C 2.086 178.978 176.600 0.487 0.000 0.984 34 E CA 0.899 57.529 56.400 0.383 0.000 0.806 34 E CB -0.016 29.909 29.700 0.375 0.000 0.750 34 E HN 0.288 nan 8.360 nan 0.000 0.458 35 L N 0.498 121.929 121.223 0.347 0.000 2.083 35 L HA -0.184 4.157 4.340 0.001 0.000 0.209 35 L C 2.386 179.431 176.870 0.291 0.000 1.083 35 L CA 0.728 55.677 54.840 0.182 0.000 0.752 35 L CB -0.234 41.897 42.059 0.120 0.000 0.899 35 L HN 0.066 nan 8.230 nan 0.000 0.433 36 V N -0.607 119.488 119.914 0.302 0.000 2.379 36 V HA -0.296 3.825 4.120 0.001 0.000 0.245 36 V C 2.398 178.790 176.094 0.496 0.000 1.044 36 V CA 1.765 64.250 62.300 0.309 0.000 1.036 36 V CB -0.521 31.448 31.823 0.244 0.000 0.664 36 V HN 0.526 nan 8.190 nan 0.000 0.453 37 Q N -0.976 119.181 119.800 0.595 0.000 2.112 37 Q HA -0.317 4.024 4.340 0.001 0.000 0.206 37 Q C 2.104 178.471 176.000 0.611 0.000 0.987 37 Q CA 2.833 59.045 55.803 0.682 0.000 0.858 37 Q CB -0.300 28.814 28.738 0.627 0.000 0.905 37 Q HN 0.763 nan 8.270 nan 0.000 0.420 38 W N -0.354 121.144 121.300 0.329 0.000 2.441 38 W HA 0.075 4.736 4.660 0.002 0.000 0.302 38 W C 1.406 178.030 176.519 0.176 0.000 1.191 38 W CA 1.937 59.437 57.345 0.259 0.000 1.327 38 W CB -0.153 29.474 29.460 0.278 0.000 1.128 38 W HN 0.172 nan 8.180 nan 0.000 0.522 39 A N -0.453 122.333 122.820 -0.057 0.000 2.551 39 A HA 0.610 4.931 4.320 0.001 0.000 0.252 39 A C 0.694 178.203 177.584 -0.124 0.000 1.199 39 A CA 0.582 52.352 52.037 -0.446 0.000 0.972 39 A CB -0.467 17.973 19.000 -0.933 0.000 1.153 39 A HN 0.864 nan 8.150 nan 0.000 0.559 40 G N 0.141 109.003 108.800 0.103 0.000 2.661 40 G HA2 -0.059 3.902 3.960 0.001 0.000 0.685 40 G HA3 -0.059 3.902 3.960 0.001 0.000 0.685 40 G C -1.959 172.991 174.900 0.084 0.000 1.298 40 G CA -0.194 44.996 45.100 0.150 0.000 0.855 40 G HN 0.094 nan 8.290 nan 0.000 0.560 41 P HA 0.119 nan 4.420 nan 0.000 0.237 41 P C 1.614 178.902 177.300 -0.019 0.000 1.178 41 P CA 1.697 64.777 63.100 -0.032 0.000 0.766 41 P CB 0.051 31.693 31.700 -0.097 0.000 0.876 42 A N -0.098 122.718 122.820 -0.007 0.000 2.014 42 A HA 0.017 4.338 4.320 0.001 0.000 0.218 42 A C 1.327 178.915 177.584 0.007 0.000 1.163 42 A CA 0.547 52.581 52.037 -0.006 0.000 0.652 42 A CB -0.760 18.233 19.000 -0.012 0.000 0.808 42 A HN 0.088 nan 8.150 nan 0.000 0.449 43 L N 0.877 122.111 121.223 0.019 0.000 2.461 43 L HA 0.250 4.591 4.340 0.001 0.000 0.272 43 L C 0.107 177.013 176.870 0.060 0.000 1.197 43 L CA 0.626 55.490 54.840 0.041 0.000 0.836 43 L CB 0.183 42.276 42.059 0.057 0.000 1.105 43 L HN 0.338 nan 8.230 nan 0.000 0.477 44 R N 1.311 121.852 120.500 0.069 0.000 2.686 44 R HA 0.347 4.688 4.340 0.001 0.000 0.283 44 R C -0.579 175.789 176.300 0.113 0.000 0.978 44 R CA -0.764 55.388 56.100 0.086 0.000 0.897 44 R CB 1.916 32.251 30.300 0.058 0.000 1.192 44 R HN 0.569 nan 8.270 nan 0.000 0.457 45 H N 3.863 122.971 119.070 0.063 0.000 2.502 45 H HA 0.376 4.932 4.556 0.001 0.000 0.327 45 H C -1.848 173.520 175.328 0.065 0.000 1.099 45 H CA -1.388 54.704 56.048 0.074 0.000 1.323 45 H CB 1.410 31.220 29.762 0.081 0.000 1.450 45 H HN 0.318 nan 8.280 nan 0.000 0.502 46 P HA 0.067 nan 4.420 nan 0.000 0.277 46 P C -0.355 176.792 177.300 -0.254 0.000 1.240 46 P CA -0.767 61.876 63.100 -0.763 0.000 0.798 46 P CB 1.141 32.584 31.700 -0.429 0.000 0.979 47 L N 1.937 123.050 121.223 -0.183 0.000 2.525 47 L HA 0.204 4.545 4.340 0.001 0.000 0.278 47 L C 0.199 177.204 176.870 0.226 0.000 1.218 47 L CA 1.015 55.884 54.840 0.048 0.000 0.878 47 L CB -0.181 41.898 42.059 0.032 0.000 1.127 47 L HN 0.671 nan 8.230 nan 0.000 0.492 48 S N 4.091 119.969 115.700 0.298 0.000 2.569 48 S HA 0.430 4.901 4.470 0.001 0.000 0.280 48 S C 0.751 175.378 174.600 0.046 0.000 1.111 48 S CA -0.958 57.395 58.200 0.254 0.000 0.887 48 S CB 1.109 64.359 63.200 0.084 0.000 1.095 48 S HN 0.702 nan 8.310 nan 0.000 0.476 49 L N 1.094 122.104 121.223 -0.355 0.000 2.083 49 L HA -0.084 4.257 4.340 0.001 0.000 0.209 49 L C 2.875 179.656 176.870 -0.148 0.000 1.083 49 L CA 1.755 56.292 54.840 -0.505 0.000 0.752 49 L CB -0.403 41.313 42.059 -0.572 0.000 0.899 49 L HN 0.979 nan 8.230 nan 0.000 0.433 50 E N 0.076 120.225 120.200 -0.085 0.000 2.130 50 E HA -0.211 4.139 4.350 0.001 0.000 0.196 50 E C 0.899 177.508 176.600 0.015 0.000 0.998 50 E CA 0.903 57.285 56.400 -0.031 0.000 0.806 50 E CB 0.146 29.822 29.700 -0.041 0.000 0.738 50 E HN 0.562 nan 8.360 nan 0.000 0.459 54 E N 0.638 120.892 120.200 0.089 0.000 2.072 54 E HA -0.170 4.181 4.350 0.001 0.000 0.191 54 E C 0.865 177.441 176.600 -0.041 0.000 0.985 54 E CA 1.715 58.130 56.400 0.024 0.000 0.801 54 E CB 0.122 29.854 29.700 0.054 0.000 0.750 54 E HN 0.495 nan 8.360 nan 0.000 0.452 55 D N 0.517 120.903 120.400 -0.024 0.000 2.097 55 D HA -0.169 4.472 4.640 0.001 0.000 0.195 55 D C 2.101 178.380 176.300 -0.034 0.000 0.989 55 D CA 0.898 54.882 54.000 -0.026 0.000 0.827 55 D CB -0.252 40.537 40.800 -0.017 0.000 0.966 55 D HN 0.251 nan 8.370 nan 0.000 0.456 56 L N 0.600 121.796 121.223 -0.044 0.000 2.056 56 L HA -0.106 4.235 4.340 0.001 0.000 0.207 56 L C 2.522 179.322 176.870 -0.117 0.000 1.078 56 L CA 1.062 55.873 54.840 -0.047 0.000 0.749 56 L CB -0.421 41.618 42.059 -0.033 0.000 0.901 56 L HN -0.031 nan 8.230 nan 0.000 0.433 57 A N -0.093 122.600 122.820 -0.212 0.000 1.933 57 A HA -0.231 4.090 4.320 0.001 0.000 0.218 57 A C 2.161 179.681 177.584 -0.105 0.000 1.175 57 A CA 1.658 53.575 52.037 -0.200 0.000 0.628 57 A CB -0.445 18.392 19.000 -0.272 0.000 0.814 57 A HN 0.459 nan 8.150 nan 0.000 0.444 58 E N 0.135 120.289 120.200 -0.077 0.000 2.160 58 E HA -0.165 4.186 4.350 0.001 0.000 0.195 58 E C 2.205 178.777 176.600 -0.045 0.000 0.991 58 E CA 1.401 57.774 56.400 -0.045 0.000 0.810 58 E CB -0.170 29.516 29.700 -0.023 0.000 0.742 58 E HN 0.811 nan 8.360 nan 0.000 0.466 59 S N 0.336 116.005 115.700 -0.052 0.000 2.522 59 S HA -0.022 4.449 4.470 0.001 0.000 0.227 59 S C 1.654 176.207 174.600 -0.077 0.000 0.986 59 S CA 0.278 58.441 58.200 -0.061 0.000 0.929 59 S CB 0.040 63.208 63.200 -0.053 0.000 0.769 59 S HN 0.136 nan 8.310 nan 0.000 0.529 60 R N 0.647 121.102 120.500 -0.075 0.000 2.317 60 R HA 0.280 4.620 4.340 0.001 0.000 0.208 60 R C 0.432 176.692 176.300 -0.067 0.000 0.914 60 R CA -0.185 55.871 56.100 -0.073 0.000 1.060 60 R CB 0.194 30.449 30.300 -0.075 0.000 1.015 60 R HN 0.297 nan 8.270 nan 0.000 0.498 61 R N 1.485 121.946 120.500 -0.065 0.000 2.679 61 R HA 0.200 4.540 4.340 0.001 0.000 0.269 61 R C 0.017 176.277 176.300 -0.067 0.000 1.076 61 R CA -0.062 56.004 56.100 -0.057 0.000 1.160 61 R CB 0.500 30.771 30.300 -0.048 0.000 1.054 61 R HN -0.115 nan 8.270 nan 0.000 0.507 62 R N 2.196 122.661 120.500 -0.059 0.000 2.473 62 R HA 0.343 4.683 4.340 0.001 0.000 0.303 62 R C -2.002 174.263 176.300 -0.058 0.000 1.002 62 R CA -1.750 54.311 56.100 -0.065 0.000 0.884 62 R CB 1.230 31.497 30.300 -0.054 0.000 1.173 62 R HN 0.597 nan 8.270 nan 0.000 0.464 63 P HA 0.310 nan 4.420 nan 0.000 0.274 63 P C -2.634 174.589 177.300 -0.128 0.000 1.246 63 P CA -1.384 61.647 63.100 -0.114 0.000 0.795 63 P CB 0.038 31.660 31.700 -0.130 0.000 1.006 64 P HA 0.129 nan 4.420 nan 0.000 0.271 64 P C 0.814 178.035 177.300 -0.131 0.000 1.216 64 P CA -0.022 62.984 63.100 -0.157 0.000 0.771 64 P CB 0.892 32.479 31.700 -0.188 0.000 0.864 65 L N 1.508 122.713 121.223 -0.031 0.000 2.209 65 L HA 0.114 4.454 4.340 0.001 0.000 0.207 65 L C 1.586 178.546 176.870 0.149 0.000 1.094 65 L CA 0.982 55.856 54.840 0.056 0.000 0.790 65 L CB -0.219 41.857 42.059 0.028 0.000 0.932 65 L HN 0.422 nan 8.230 nan 0.000 0.447 66 R N 0.353 120.911 120.500 0.097 0.000 2.686 66 R HA 0.608 4.948 4.340 0.001 0.000 0.283 66 R C -1.572 174.781 176.300 0.088 0.000 0.978 66 R CA -0.573 55.602 56.100 0.125 0.000 0.897 66 R CB 1.802 32.129 30.300 0.046 0.000 1.192 66 R HN -0.018 nan 8.270 nan 0.000 0.457 67 L N 4.914 126.223 121.223 0.143 0.000 2.341 67 L HA 0.513 4.853 4.340 0.001 0.000 0.278 67 L C -1.130 175.655 176.870 -0.142 0.000 1.005 67 L CA -1.105 53.710 54.840 -0.042 0.000 0.818 67 L CB 1.800 43.883 42.059 0.041 0.000 1.259 67 L HN 0.438 nan 8.230 nan 0.000 0.418 68 L N 2.081 123.128 121.223 -0.295 0.000 2.334 68 L HA 0.566 4.907 4.340 0.001 0.000 0.276 68 L C -1.107 175.563 176.870 -0.332 0.000 1.014 68 L CA 0.026 54.745 54.840 -0.202 0.000 0.815 68 L CB 1.578 43.627 42.059 -0.016 0.000 1.268 68 L HN 0.386 nan 8.230 nan 0.000 0.428 69 W N 0.586 121.849 121.300 -0.063 0.000 2.936 69 W HA 0.711 5.372 4.660 0.001 0.000 0.338 69 W C -0.466 176.112 176.519 0.097 0.000 1.121 69 W CA -0.523 56.864 57.345 0.070 0.000 1.209 69 W CB 2.141 31.626 29.460 0.042 0.000 1.420 69 W HN 0.236 nan 8.180 nan 0.000 0.516 70 S N 1.403 117.430 115.700 0.546 0.000 2.454 70 S HA 0.777 5.248 4.470 0.001 0.000 0.306 70 S C -0.416 174.397 174.600 0.355 0.000 1.100 70 S CA -0.686 57.813 58.200 0.498 0.000 1.087 70 S CB 1.223 64.744 63.200 0.535 0.000 1.019 70 S HN 0.496 nan 8.310 nan 0.000 0.480 71 A N 2.156 125.146 122.820 0.283 0.000 2.290 71 A HA 0.660 4.981 4.320 0.001 0.000 0.310 71 A C -0.270 177.401 177.584 0.145 0.000 1.202 71 A CA -0.450 51.697 52.037 0.182 0.000 0.837 71 A CB -0.034 19.044 19.000 0.131 0.000 1.139 71 A HN 0.863 nan 8.150 nan 0.000 0.509 72 C N 1.261 120.627 119.300 0.110 0.000 2.707 72 C HA 0.712 5.173 4.460 0.001 0.000 0.313 72 C C 0.165 175.191 174.990 0.059 0.000 1.209 72 C CA -0.807 58.256 59.018 0.075 0.000 1.635 72 C CB 1.693 29.477 27.740 0.075 0.000 2.206 72 C HN 0.916 nan 8.230 nan 0.000 0.485 73 R N 1.886 122.413 120.500 0.045 0.000 2.337 73 R HA 0.394 4.735 4.340 0.001 0.000 0.319 73 R C -0.326 175.996 176.300 0.037 0.000 0.954 73 R CA -0.220 55.901 56.100 0.036 0.000 0.840 73 R CB 1.021 31.334 30.300 0.023 0.000 1.164 73 R HN 0.884 nan 8.270 nan 0.000 0.472 74 D N 1.455 121.879 120.400 0.041 0.000 3.771 74 D HA -0.288 4.353 4.640 0.001 0.000 0.145 74 D C 0.723 177.053 176.300 0.050 0.000 0.892 74 D CA 2.102 56.127 54.000 0.043 0.000 1.080 74 D CB -0.423 40.398 40.800 0.034 0.000 0.498 74 D HN 0.781 nan 8.370 nan 0.000 0.499 75 D N 0.782 121.210 120.400 0.046 0.000 2.349 75 D HA -0.048 4.593 4.640 0.001 0.000 0.215 75 D C 0.651 176.975 176.300 0.039 0.000 1.016 75 D CA 0.375 54.407 54.000 0.053 0.000 0.870 75 D CB -0.001 40.829 40.800 0.050 0.000 0.917 75 D HN 0.205 nan 8.370 nan 0.000 0.524 76 Q N 0.987 120.808 119.800 0.034 0.000 2.294 76 Q HA 0.289 4.630 4.340 0.001 0.000 0.257 76 Q C -0.978 175.040 176.000 0.030 0.000 0.955 76 Q CA -0.434 55.389 55.803 0.033 0.000 0.936 76 Q CB 1.821 30.581 28.738 0.038 0.000 1.188 76 Q HN -0.091 nan 8.270 nan 0.000 0.420 77 V N 7.090 127.014 119.914 0.018 0.000 2.405 77 V HA 0.088 4.208 4.120 0.001 0.000 0.264 77 V C 0.814 177.063 176.094 0.258 0.000 1.048 77 V CA 0.291 62.627 62.300 0.059 0.000 0.966 77 V CB 0.057 31.828 31.823 -0.087 0.000 1.015 77 V HN 0.842 nan 8.190 nan 0.000 0.477 78 I N 2.031 122.717 120.570 0.194 0.000 4.154 78 I HA 0.750 4.920 4.170 0.001 0.000 0.334 78 I C 0.717 176.741 176.117 -0.156 0.000 1.371 78 I CA 0.083 61.405 61.300 0.036 0.000 1.110 78 I CB 0.611 38.588 38.000 -0.038 0.000 1.085 78 I HN 0.569 nan 8.210 nan 0.000 0.398 79 G N -0.243 108.668 108.800 0.185 0.000 2.608 79 G HA2 0.537 4.497 3.960 0.001 0.000 0.291 79 G HA3 0.537 4.497 3.960 0.001 0.000 0.291 79 G C -2.255 172.990 174.900 0.574 0.000 1.425 79 G CA -0.611 44.592 45.100 0.171 0.000 0.787 79 G HN 0.303 nan 8.290 nan 0.000 0.484 80 H N -1.979 117.359 119.070 0.447 0.000 2.961 80 H HA 0.729 5.286 4.556 0.001 0.000 0.371 80 H C -0.272 175.296 175.328 0.399 0.000 1.190 80 H CA -0.155 56.167 56.048 0.456 0.000 1.138 80 H CB 2.076 32.135 29.762 0.496 0.000 1.816 80 H HN 1.161 nan 8.280 nan 0.000 0.551 81 C N 2.096 121.363 119.300 -0.054 0.000 3.307 81 C HA 0.626 5.087 4.460 0.001 0.000 0.333 81 C C -1.570 173.450 174.990 0.050 0.000 1.291 81 C CA -0.950 58.137 59.018 0.115 0.000 1.273 81 C CB 1.329 29.159 27.740 0.150 0.000 1.580 81 C HN 0.888 nan 8.230 nan 0.000 0.481 82 Q N 0.561 120.438 119.800 0.129 0.000 2.433 82 Q HA 0.841 5.182 4.340 0.001 0.000 0.279 82 Q C -1.515 174.559 176.000 0.122 0.000 1.105 82 Q CA -0.715 55.171 55.803 0.137 0.000 0.815 82 Q CB 2.667 31.445 28.738 0.066 0.000 1.403 82 Q HN 0.709 nan 8.270 nan 0.000 0.435 83 L N 1.919 123.236 121.223 0.157 0.000 2.386 83 L HA 0.548 4.889 4.340 0.001 0.000 0.271 83 L C -1.337 175.541 176.870 0.014 0.000 0.993 83 L CA -0.938 53.918 54.840 0.026 0.000 0.819 83 L CB 1.456 43.579 42.059 0.106 0.000 1.294 83 L HN 0.323 nan 8.230 nan 0.000 0.414 84 L N 2.939 124.084 121.223 -0.130 0.000 2.341 84 L HA 0.517 4.858 4.340 0.001 0.000 0.278 84 L C -0.738 176.010 176.870 -0.203 0.000 1.005 84 L CA 0.121 54.929 54.840 -0.054 0.000 0.818 84 L CB 1.488 43.509 42.059 -0.064 0.000 1.259 84 L HN 0.236 nan 8.230 nan 0.000 0.418 85 F N 1.621 121.548 119.950 -0.039 0.000 2.420 85 F HA 0.348 4.875 4.527 0.001 0.000 0.342 85 F C 0.312 176.089 175.800 -0.038 0.000 1.113 85 F CA -0.438 57.537 58.000 -0.041 0.000 1.059 85 F CB 1.492 40.474 39.000 -0.029 0.000 1.128 85 F HN 0.384 nan 8.300 nan 0.000 0.475 86 D N 3.618 124.053 120.400 0.059 0.000 2.458 86 D HA 0.237 4.878 4.640 0.001 0.000 0.258 86 D C 0.920 177.265 176.300 0.075 0.000 1.134 86 D CA -0.226 53.803 54.000 0.049 0.000 0.915 86 D CB 0.425 41.221 40.800 -0.006 0.000 1.028 86 D HN 0.484 nan 8.370 nan 0.000 0.508 87 R N 1.568 122.137 120.500 0.115 0.000 2.090 87 R HA -0.070 4.271 4.340 0.001 0.000 0.228 87 R C 1.862 178.196 176.300 0.056 0.000 1.110 87 R CA 0.616 56.778 56.100 0.105 0.000 0.973 87 R CB 0.120 30.473 30.300 0.088 0.000 0.869 87 R HN 0.231 nan 8.270 nan 0.000 0.440 88 R N 1.404 121.927 120.500 0.039 0.000 2.119 88 R HA -0.132 4.209 4.340 0.001 0.000 0.246 88 R C 1.364 177.678 176.300 0.023 0.000 1.146 88 R CA 1.849 57.964 56.100 0.025 0.000 0.962 88 R CB -0.203 30.108 30.300 0.018 0.000 0.863 88 R HN 0.177 nan 8.270 nan 0.000 0.442 89 N N -0.811 117.902 118.700 0.020 0.000 2.299 89 N HA 0.098 4.839 4.740 0.001 0.000 0.187 89 N C 0.089 175.608 175.510 0.015 0.000 1.099 89 N CA 0.961 54.019 53.050 0.013 0.000 0.867 89 N CB 0.998 39.487 38.487 0.003 0.000 0.974 89 N HN 0.453 nan 8.380 nan 0.000 0.477 90 G N 1.011 109.826 108.800 0.024 0.000 2.298 90 G HA2 -0.220 3.741 3.960 0.001 0.000 0.287 90 G HA3 -0.220 3.741 3.960 0.001 0.000 0.287 90 G C -0.498 174.392 174.900 -0.017 0.000 1.075 90 G CA 0.165 45.280 45.100 0.025 0.000 0.960 90 G HN 0.147 nan 8.290 nan 0.000 0.502 91 V N -0.604 119.276 119.914 -0.055 0.000 2.709 91 V HA 0.716 4.836 4.120 0.001 0.000 0.308 91 V C 0.151 176.108 176.094 -0.228 0.000 1.062 91 V CA -0.976 61.251 62.300 -0.123 0.000 0.901 91 V CB 2.262 34.036 31.823 -0.082 0.000 1.003 91 V HN 0.366 nan 8.190 nan 0.000 0.425 92 V N 4.241 123.939 119.914 -0.359 0.000 2.555 92 V HA 0.576 4.697 4.120 0.001 0.000 0.302 92 V C -0.117 175.758 176.094 -0.366 0.000 1.038 92 V CA -0.819 61.172 62.300 -0.514 0.000 0.887 92 V CB 2.088 33.453 31.823 -0.764 0.000 0.991 92 V HN 0.861 nan 8.190 nan 0.000 0.434 93 R N 3.066 123.378 120.500 -0.313 0.000 2.338 93 R HA 0.591 4.932 4.340 0.001 0.000 0.317 93 R C -1.241 174.919 176.300 -0.232 0.000 0.968 93 R CA -0.734 55.225 56.100 -0.235 0.000 0.849 93 R CB 1.039 31.230 30.300 -0.181 0.000 1.128 93 R HN 0.527 nan 8.270 nan 0.000 0.448 94 L N 3.203 124.284 121.223 -0.237 0.000 2.397 94 L HA 0.511 4.852 4.340 0.001 0.000 0.271 94 L C -0.026 176.722 176.870 -0.203 0.000 1.148 94 L CA 0.615 55.327 54.840 -0.214 0.000 0.825 94 L CB 1.388 43.285 42.059 -0.270 0.000 1.117 94 L HN 0.850 nan 8.230 nan 0.000 0.456 95 A N 2.338 125.089 122.820 -0.114 0.000 2.610 95 A HA 0.785 5.105 4.320 0.001 0.000 0.291 95 A C -0.015 177.567 177.584 -0.004 0.000 1.086 95 A CA -0.807 51.170 52.037 -0.100 0.000 0.677 95 A CB 1.017 19.942 19.000 -0.125 0.000 1.278 95 A HN 0.499 nan 8.150 nan 0.000 0.414 96 R N -0.962 119.515 120.500 -0.038 0.000 3.525 96 R HA -0.156 4.185 4.340 0.001 0.000 0.276 96 R C -0.638 175.986 176.300 0.540 0.000 1.116 96 R CA 0.889 56.996 56.100 0.011 0.000 0.745 96 R CB -2.297 27.917 30.300 -0.142 0.000 1.185 96 R HN 0.610 nan 8.270 nan 0.000 0.454 97 I N -0.325 120.486 120.570 0.402 0.000 2.416 97 I HA 0.312 4.483 4.170 0.001 0.000 0.288 97 I C 0.399 176.793 176.117 0.462 0.000 1.051 97 I CA -0.218 61.316 61.300 0.391 0.000 1.375 97 I CB 1.165 39.333 38.000 0.279 0.000 1.407 97 I HN -0.051 nan 8.210 nan 0.000 0.516 98 V N 7.915 128.058 119.914 0.383 0.000 3.048 98 V HA 0.498 4.618 4.120 0.001 0.000 0.303 98 V C -1.337 174.737 176.094 -0.034 0.000 1.214 98 V CA -0.517 61.892 62.300 0.182 0.000 0.984 98 V CB 2.533 34.443 31.823 0.145 0.000 1.054 98 V HN 0.523 nan 8.190 nan 0.000 0.430 99 L N 4.674 125.747 121.223 -0.249 0.000 2.334 99 L HA 0.797 5.138 4.340 0.001 0.000 0.276 99 L C 0.765 177.079 176.870 -0.928 0.000 1.014 99 L CA -0.611 53.943 54.840 -0.477 0.000 0.815 99 L CB 1.858 43.743 42.059 -0.290 0.000 1.268 99 L HN 0.915 nan 8.230 nan 0.000 0.428 100 A N 4.142 126.016 122.820 -1.576 0.000 2.609 100 A HA 0.068 4.388 4.320 0.001 0.000 0.232 100 A C -1.702 175.398 177.584 -0.807 0.000 1.041 100 A CA -0.503 50.451 52.037 -1.804 0.000 0.753 100 A CB -0.366 17.942 19.000 -1.154 0.000 0.966 100 A HN 0.640 nan 8.150 nan 0.000 0.510 101 P HA -0.181 nan 4.420 nan 0.000 0.216 101 P C 1.569 178.734 177.300 -0.226 0.000 1.150 101 P CA 2.009 64.925 63.100 -0.306 0.000 0.843 101 P CB -0.019 31.563 31.700 -0.197 0.000 0.787 102 S N -1.473 114.101 115.700 -0.210 0.000 2.603 102 S HA 0.094 4.564 4.470 0.001 0.000 0.229 102 S C 1.664 176.179 174.600 -0.141 0.000 0.972 102 S CA 0.756 58.874 58.200 -0.136 0.000 0.935 102 S CB -0.848 62.299 63.200 -0.087 0.000 0.769 102 S HN 0.111 nan 8.310 nan 0.000 0.536 103 A N 0.751 123.449 122.820 -0.203 0.000 2.390 103 A HA 0.403 4.724 4.320 0.001 0.000 0.232 103 A C 0.916 178.410 177.584 -0.149 0.000 1.233 103 A CA -0.623 51.313 52.037 -0.169 0.000 0.907 103 A CB 0.118 18.992 19.000 -0.209 0.000 0.967 103 A HN 0.435 nan 8.150 nan 0.000 0.512 104 R N -0.952 119.455 120.500 -0.155 0.000 2.615 104 R HA 0.423 4.763 4.340 0.001 0.000 0.270 104 R C 1.092 177.342 176.300 -0.082 0.000 1.081 104 R CA 0.599 56.626 56.100 -0.121 0.000 1.154 104 R CB 0.247 30.473 30.300 -0.124 0.000 1.063 104 R HN 0.583 nan 8.270 nan 0.000 0.519 105 G N 1.048 109.811 108.800 -0.063 0.000 2.176 105 G HA2 -0.309 3.651 3.960 0.001 0.000 0.252 105 G HA3 -0.309 3.651 3.960 0.001 0.000 0.252 105 G C 0.260 175.137 174.900 -0.038 0.000 1.024 105 G CA 0.304 45.377 45.100 -0.045 0.000 0.755 105 G HN 0.638 nan 8.290 nan 0.000 0.507 106 Q N -1.054 118.723 119.800 -0.039 0.000 2.110 106 Q HA 0.454 4.795 4.340 0.001 0.000 0.232 106 Q C 1.492 177.479 176.000 -0.022 0.000 0.810 106 Q CA 0.191 55.975 55.803 -0.032 0.000 1.083 106 Q CB 0.731 29.445 28.738 -0.039 0.000 1.193 106 Q HN 1.427 nan 8.270 nan 0.000 0.471 107 G N 1.192 109.983 108.800 -0.016 0.000 2.379 107 G HA2 -0.279 3.682 3.960 0.001 0.000 0.297 107 G HA3 -0.279 3.682 3.960 0.001 0.000 0.297 107 G C 0.444 175.339 174.900 -0.008 0.000 1.004 107 G CA 0.554 45.650 45.100 -0.006 0.000 0.921 107 G HN 0.458 nan 8.290 nan 0.000 0.511 108 L N -0.621 120.590 121.223 -0.019 0.000 2.554 108 L HA 0.216 4.557 4.340 0.001 0.000 0.225 108 L C 2.872 179.736 176.870 -0.009 0.000 1.104 108 L CA 0.723 55.552 54.840 -0.018 0.000 0.866 108 L CB -0.220 41.818 42.059 -0.036 0.000 1.047 108 L HN 0.352 nan 8.230 nan 0.000 0.468 109 G N 0.823 109.617 108.800 -0.011 0.000 2.480 109 G HA2 -0.297 3.663 3.960 0.001 0.000 0.216 109 G HA3 -0.297 3.663 3.960 0.001 0.000 0.216 109 G C 1.484 176.401 174.900 0.029 0.000 1.200 109 G CA 0.786 45.886 45.100 0.001 0.000 0.782 109 G HN 0.179 nan 8.290 nan 0.000 0.554 110 L N 1.758 122.998 121.223 0.028 0.000 2.027 110 L HA 0.187 4.528 4.340 0.001 0.000 0.206 110 L C -0.977 175.921 176.870 0.047 0.000 1.074 110 L CA 0.869 55.736 54.840 0.044 0.000 0.745 110 L CB -0.881 41.197 42.059 0.031 0.000 0.898 110 L HN 0.092 nan 8.230 nan 0.000 0.433 114 E N 0.840 121.105 120.200 0.108 0.000 2.072 114 E HA -0.074 4.277 4.350 0.001 0.000 0.191 114 E C 1.994 178.662 176.600 0.114 0.000 0.985 114 E CA 1.389 57.871 56.400 0.137 0.000 0.801 114 E CB 0.196 29.956 29.700 0.100 0.000 0.750 114 E HN 0.474 nan 8.360 nan 0.000 0.452 115 A N 1.229 124.073 122.820 0.041 0.000 1.902 115 A HA -0.160 4.160 4.320 0.001 0.000 0.217 115 A C 2.153 179.663 177.584 -0.124 0.000 1.181 115 A CA 0.992 53.013 52.037 -0.026 0.000 0.623 115 A CB -0.434 18.537 19.000 -0.049 0.000 0.818 115 A HN 0.202 nan 8.150 nan 0.000 0.443 116 L N -0.292 120.853 121.223 -0.129 0.000 2.072 116 L HA -0.018 4.323 4.340 0.001 0.000 0.205 116 L C 2.278 179.029 176.870 -0.198 0.000 1.079 116 L CA 1.454 56.151 54.840 -0.239 0.000 0.752 116 L CB -0.522 41.448 42.059 -0.148 0.000 0.906 116 L HN 0.395 nan 8.230 nan 0.000 0.436 117 L N -0.577 120.602 121.223 -0.073 0.000 2.012 117 L HA -0.246 4.095 4.340 0.001 0.000 0.210 117 L C 2.693 179.481 176.870 -0.136 0.000 1.073 117 L CA 1.339 56.113 54.840 -0.109 0.000 0.748 117 L CB -1.002 41.113 42.059 0.094 0.000 0.891 117 L HN 0.391 nan 8.230 nan 0.000 0.431 118 A N -0.247 122.625 122.820 0.087 0.000 1.917 118 A HA -0.231 4.090 4.320 0.001 0.000 0.219 118 A C 2.194 179.770 177.584 -0.014 0.000 1.182 118 A CA 1.809 53.946 52.037 0.165 0.000 0.633 118 A CB -0.402 18.705 19.000 0.178 0.000 0.819 118 A HN 0.401 nan 8.150 nan 0.000 0.448 119 E N -0.179 119.932 120.200 -0.147 0.000 2.106 119 E HA -0.086 4.264 4.350 0.001 0.000 0.192 119 E C 2.352 178.899 176.600 -0.088 0.000 0.984 119 E CA 1.198 57.503 56.400 -0.158 0.000 0.806 119 E CB -0.714 28.699 29.700 -0.478 0.000 0.750 119 E HN 0.593 nan 8.360 nan 0.000 0.458 120 A N 0.570 123.241 122.820 -0.247 0.000 1.902 120 A HA -0.129 4.191 4.320 0.001 0.000 0.217 120 A C 1.772 179.072 177.584 -0.472 0.000 1.181 120 A CA 1.100 52.894 52.037 -0.404 0.000 0.623 120 A CB -0.642 17.974 19.000 -0.640 0.000 0.818 120 A HN 0.156 nan 8.150 nan 0.000 0.443 121 F N -0.226 119.474 119.950 -0.418 0.000 2.797 121 F HA 0.290 4.818 4.527 0.001 0.000 0.302 121 F C 2.388 178.069 175.800 -0.198 0.000 1.130 121 F CA -0.170 57.550 58.000 -0.466 0.000 1.387 121 F CB -0.444 37.863 39.000 -1.155 0.000 1.107 121 F HN 0.254 nan 8.300 nan 0.000 0.577 122 A N -0.571 122.286 122.820 0.062 0.000 1.892 122 A HA -0.237 4.084 4.320 0.001 0.000 0.218 122 A C 1.212 178.867 177.584 0.117 0.000 1.188 122 A CA 1.637 53.741 52.037 0.111 0.000 0.631 122 A CB -0.751 18.316 19.000 0.112 0.000 0.822 122 A HN 0.234 nan 8.150 nan 0.000 0.447 123 D N -0.193 120.280 120.400 0.121 0.000 2.358 123 D HA 0.402 5.043 4.640 0.001 0.000 0.258 123 D C 1.113 177.482 176.300 0.116 0.000 1.223 123 D CA 0.545 54.614 54.000 0.115 0.000 0.886 123 D CB 1.089 41.971 40.800 0.135 0.000 1.120 123 D HN 0.218 nan 8.370 nan 0.000 0.482 124 A N 4.218 127.099 122.820 0.101 0.000 2.131 124 A HA -0.190 4.131 4.320 0.001 0.000 0.220 124 A C 1.607 179.246 177.584 0.092 0.000 1.158 124 A CA 1.110 53.206 52.037 0.099 0.000 0.665 124 A CB -0.088 18.958 19.000 0.077 0.000 0.795 124 A HN 0.558 nan 8.150 nan 0.000 0.460 125 D N -0.376 120.075 120.400 0.085 0.000 2.347 125 D HA 0.027 4.668 4.640 0.001 0.000 0.215 125 D C 0.309 176.658 176.300 0.083 0.000 0.976 125 D CA 0.313 54.358 54.000 0.075 0.000 0.884 125 D CB -0.051 40.788 40.800 0.065 0.000 0.915 125 D HN 0.254 nan 8.370 nan 0.000 0.526 126 I N 1.550 122.180 120.570 0.100 0.000 2.396 126 I HA 0.025 4.196 4.170 0.001 0.000 0.289 126 I C 1.310 177.529 176.117 0.171 0.000 1.056 126 I CA 0.096 61.442 61.300 0.076 0.000 1.365 126 I CB 0.913 38.898 38.000 -0.025 0.000 1.407 126 I HN -0.124 nan 8.210 nan 0.000 0.509 127 E N 5.142 125.423 120.200 0.136 0.000 2.490 127 E HA 0.148 4.499 4.350 0.001 0.000 0.209 127 E C 0.536 177.271 176.600 0.224 0.000 0.971 127 E CA 0.051 56.555 56.400 0.173 0.000 0.988 127 E CB 1.208 30.959 29.700 0.085 0.000 1.029 127 E HN 0.526 nan 8.360 nan 0.000 0.496 128 R N 0.341 120.921 120.500 0.133 0.000 2.626 128 R HA 0.456 4.796 4.340 0.001 0.000 0.274 128 R C -1.665 174.553 176.300 -0.136 0.000 1.031 128 R CA -0.361 55.777 56.100 0.064 0.000 0.898 128 R CB 1.817 32.126 30.300 0.016 0.000 1.222 128 R HN -0.189 nan 8.270 nan 0.000 0.455 129 V N 3.426 123.248 119.914 -0.154 0.000 2.769 129 V HA 0.523 4.644 4.120 0.001 0.000 0.312 129 V C -0.659 175.443 176.094 0.014 0.000 1.061 129 V CA -0.489 61.662 62.300 -0.249 0.000 0.931 129 V CB 1.926 33.474 31.823 -0.457 0.000 1.010 129 V HN 0.955 nan 8.190 nan 0.000 0.433 130 E N 4.124 124.334 120.200 0.016 0.000 2.449 130 E HA 0.835 5.186 4.350 0.001 0.000 0.278 130 E C -1.883 174.629 176.600 -0.146 0.000 0.992 130 E CA -1.037 55.389 56.400 0.044 0.000 0.807 130 E CB 2.589 32.271 29.700 -0.030 0.000 1.350 130 E HN 0.504 nan 8.360 nan 0.000 0.462 131 L N -1.471 119.596 121.223 -0.259 0.000 2.622 131 L HA 0.653 4.994 4.340 0.001 0.000 0.258 131 L C -1.774 174.898 176.870 -0.332 0.000 0.996 131 L CA -0.874 53.714 54.840 -0.419 0.000 0.858 131 L CB 1.709 43.278 42.059 -0.816 0.000 1.449 131 L HN 0.511 nan 8.230 nan 0.000 0.411 132 N N 0.334 118.847 118.700 -0.312 0.000 2.361 132 N HA 0.793 5.534 4.740 0.001 0.000 0.302 132 N C -1.456 173.866 175.510 -0.313 0.000 1.074 132 N CA -0.436 52.452 53.050 -0.269 0.000 0.850 132 N CB 2.823 41.160 38.487 -0.251 0.000 1.228 132 N HN 0.681 nan 8.380 nan 0.000 0.491 133 V N 2.713 122.455 119.914 -0.286 0.000 2.733 133 V HA 0.393 4.514 4.120 0.001 0.000 0.306 133 V C -1.323 174.530 176.094 -0.402 0.000 1.084 133 V CA -0.678 61.442 62.300 -0.300 0.000 0.905 133 V CB 0.934 32.752 31.823 -0.007 0.000 1.010 133 V HN 0.511 nan 8.190 nan 0.000 0.424 134 Y N 4.778 124.852 120.300 -0.377 0.000 2.610 134 Y HA 0.136 4.686 4.550 0.000 0.000 0.332 134 Y C 1.758 177.259 175.900 -0.664 0.000 1.201 134 Y CA 0.395 58.125 58.100 -0.615 0.000 1.465 134 Y CB 0.437 38.168 38.460 -1.215 0.000 1.283 134 Y HN 0.870 nan 8.280 nan 0.000 0.563 135 D N 2.334 122.584 120.400 -0.250 0.000 2.149 135 D HA -0.251 4.390 4.640 0.001 0.000 0.198 135 D C 1.606 177.830 176.300 -0.127 0.000 0.990 135 D CA 1.580 55.504 54.000 -0.128 0.000 0.839 135 D CB -0.806 40.003 40.800 0.016 0.000 0.948 135 D HN 0.842 nan 8.370 nan 0.000 0.460 136 W N 0.386 121.656 121.300 -0.049 0.000 2.937 136 W HA 0.152 4.812 4.660 -0.000 0.000 0.245 136 W C 0.410 176.878 176.519 -0.085 0.000 1.306 136 W CA -0.484 56.803 57.345 -0.098 0.000 1.470 136 W CB -0.970 28.371 29.460 -0.199 0.000 1.132 136 W HN -0.188 nan 8.180 nan 0.000 0.675 137 N N 2.170 120.637 118.700 -0.388 0.000 3.124 137 N HA 0.237 4.978 4.740 0.001 0.000 0.284 137 N C 1.121 176.556 175.510 -0.123 0.000 1.209 137 N CA 0.479 53.364 53.050 -0.275 0.000 1.149 137 N CB 0.604 38.770 38.487 -0.536 0.000 1.434 137 N HN 0.093 nan 8.380 nan 0.000 0.529 138 A N 2.277 125.089 122.820 -0.014 0.000 1.902 138 A HA -0.089 4.232 4.320 0.001 0.000 0.217 138 A C 2.180 179.741 177.584 -0.037 0.000 1.181 138 A CA 1.706 53.734 52.037 -0.016 0.000 0.623 138 A CB -0.632 18.374 19.000 0.009 0.000 0.818 138 A HN 0.567 nan 8.150 nan 0.000 0.443 139 A N -0.018 122.775 122.820 -0.045 0.000 1.865 139 A HA 0.102 4.423 4.320 0.001 0.000 0.217 139 A C 2.547 180.045 177.584 -0.143 0.000 1.191 139 A CA 2.400 54.400 52.037 -0.061 0.000 0.623 139 A CB -1.150 17.820 19.000 -0.050 0.000 0.826 139 A HN 1.087 nan 8.150 nan 0.000 0.444 140 A N -0.726 121.948 122.820 -0.243 0.000 1.877 140 A HA -0.159 4.162 4.320 0.001 0.000 0.216 140 A C 2.261 179.419 177.584 -0.711 0.000 1.186 140 A CA 1.756 53.455 52.037 -0.565 0.000 0.620 140 A CB -0.521 18.196 19.000 -0.472 0.000 0.822 140 A HN 0.525 nan 8.150 nan 0.000 0.443 141 R N -1.553 118.759 120.500 -0.313 0.000 2.091 141 R HA -0.232 4.108 4.340 0.001 0.000 0.238 141 R C 2.224 178.493 176.300 -0.051 0.000 1.136 141 R CA 2.063 58.086 56.100 -0.128 0.000 0.959 141 R CB -0.435 29.835 30.300 -0.049 0.000 0.856 141 R HN 0.821 nan 8.270 nan 0.000 0.437 142 H N -0.145 118.852 119.070 -0.123 0.000 2.357 142 H HA -0.118 4.438 4.556 0.001 0.000 0.301 142 H C 1.843 177.136 175.328 -0.058 0.000 1.082 142 H CA 1.672 57.683 56.048 -0.062 0.000 1.342 142 H CB -0.108 29.623 29.762 -0.052 0.000 1.389 142 H HN 0.178 nan 8.280 nan 0.000 0.511 143 L N -0.187 120.958 121.223 -0.130 0.000 2.012 143 L HA -0.207 4.134 4.340 0.001 0.000 0.210 143 L C 1.616 178.466 176.870 -0.033 0.000 1.073 143 L CA 1.660 56.412 54.840 -0.147 0.000 0.748 143 L CB -1.090 40.853 42.059 -0.192 0.000 0.891 143 L HN 0.288 nan 8.230 nan 0.000 0.431 144 Y N 0.376 120.654 120.300 -0.037 0.000 2.165 144 Y HA -0.183 4.368 4.550 0.001 0.000 0.286 144 Y C 2.788 178.759 175.900 0.118 0.000 1.155 144 Y CA 1.473 59.571 58.100 -0.003 0.000 1.164 144 Y CB -0.982 37.367 38.460 -0.185 0.000 0.978 144 Y HN 0.227 nan 8.280 nan 0.000 0.513 145 R N -0.067 120.534 120.500 0.168 0.000 2.073 145 R HA -0.139 4.202 4.340 0.001 0.000 0.234 145 R C 2.344 178.657 176.300 0.020 0.000 1.134 145 R CA 1.419 57.576 56.100 0.094 0.000 0.952 145 R CB -0.340 29.966 30.300 0.010 0.000 0.850 145 R HN 0.315 nan 8.270 nan 0.000 0.433 146 R N 0.286 120.724 120.500 -0.103 0.000 2.127 146 R HA -0.087 4.254 4.340 0.001 0.000 0.238 146 R C 2.089 178.397 176.300 0.014 0.000 1.134 146 R CA 1.358 57.396 56.100 -0.103 0.000 0.975 146 R CB -0.289 29.895 30.300 -0.195 0.000 0.865 146 R HN 0.210 nan 8.270 nan 0.000 0.447 147 A N -0.191 122.693 122.820 0.107 0.000 2.206 147 A HA 0.153 4.474 4.320 0.001 0.000 0.211 147 A C 1.445 179.109 177.584 0.132 0.000 1.158 147 A CA 1.063 53.200 52.037 0.167 0.000 0.761 147 A CB 0.010 19.189 19.000 0.298 0.000 0.801 147 A HN 0.493 nan 8.150 nan 0.000 0.473 148 G N -2.475 106.388 108.800 0.106 0.000 2.192 148 G HA2 -0.183 3.778 3.960 0.001 0.000 0.193 148 G HA3 -0.183 3.778 3.960 0.001 0.000 0.193 148 G C 0.008 174.900 174.900 -0.013 0.000 0.999 148 G CA -0.238 44.874 45.100 0.020 0.000 0.659 148 G HN 0.262 nan 8.290 nan 0.000 0.503 149 F N 2.154 122.135 119.950 0.051 0.000 2.572 149 F HA 0.466 4.993 4.527 0.001 0.000 0.370 149 F C 1.524 177.339 175.800 0.025 0.000 1.103 149 F CA 0.231 58.250 58.000 0.031 0.000 1.286 149 F CB 0.564 39.570 39.000 0.009 0.000 1.105 149 F HN -0.054 nan 8.300 nan 0.000 0.583 150 R N 2.699 123.297 120.500 0.163 0.000 2.474 150 R HA 0.261 4.601 4.340 0.001 0.000 0.295 150 R C -0.493 175.874 176.300 0.111 0.000 0.980 150 R CA -0.904 55.259 56.100 0.105 0.000 0.934 150 R CB 1.250 31.584 30.300 0.057 0.000 1.101 150 R HN 0.630 nan 8.270 nan 0.000 0.469 151 E N 1.976 122.224 120.200 0.080 0.000 2.344 151 E HA -0.015 4.336 4.350 0.001 0.000 0.270 151 E C 0.094 176.720 176.600 0.043 0.000 1.021 151 E CA 0.242 56.677 56.400 0.058 0.000 0.887 151 E CB 1.008 30.735 29.700 0.046 0.000 0.997 151 E HN 0.561 nan 8.360 nan 0.000 0.429 152 E N 1.048 121.269 120.200 0.034 0.000 2.514 152 E HA 0.199 4.550 4.350 0.001 0.000 0.215 152 E C 0.363 176.973 176.600 0.018 0.000 0.946 152 E CA -0.271 56.145 56.400 0.026 0.000 1.038 152 E CB 1.238 30.953 29.700 0.025 0.000 1.069 152 E HN 0.632 nan 8.360 nan 0.000 0.503 153 G N 0.913 109.722 108.800 0.015 0.000 2.316 153 G HA2 0.366 4.327 3.960 0.001 0.000 0.296 153 G HA3 0.366 4.327 3.960 0.001 0.000 0.296 153 G C -2.368 172.541 174.900 0.014 0.000 1.399 153 G CA -0.938 44.171 45.100 0.015 0.000 0.833 153 G HN -0.014 nan 8.290 nan 0.000 0.565 154 L N 0.358 121.593 121.223 0.021 0.000 2.446 154 L HA 0.732 5.073 4.340 0.001 0.000 0.268 154 L C 0.153 177.045 176.870 0.036 0.000 0.975 154 L CA -0.667 54.190 54.840 0.028 0.000 0.848 154 L CB 1.696 43.777 42.059 0.036 0.000 1.225 154 L HN 0.629 nan 8.230 nan 0.000 0.410 155 R N 4.791 125.315 120.500 0.040 0.000 2.220 155 R HA 0.398 4.739 4.340 0.001 0.000 0.340 155 R C -0.477 175.867 176.300 0.072 0.000 1.076 155 R CA -0.442 55.686 56.100 0.047 0.000 0.920 155 R CB 0.336 30.660 30.300 0.040 0.000 1.062 155 R HN 0.637 nan 8.270 nan 0.000 0.469 156 R N 2.209 122.749 120.500 0.067 0.000 2.389 156 R HA 0.012 4.353 4.340 0.001 0.000 0.295 156 R C 0.252 176.605 176.300 0.089 0.000 1.075 156 R CA 0.040 56.188 56.100 0.080 0.000 1.005 156 R CB 1.130 31.468 30.300 0.063 0.000 0.987 156 R HN 0.767 nan 8.270 nan 0.000 0.452 157 S N 1.322 117.092 115.700 0.117 0.000 3.628 157 S HA -0.232 4.239 4.470 0.001 0.000 0.373 157 S C 0.700 175.356 174.600 0.093 0.000 0.968 157 S CA 0.507 58.772 58.200 0.109 0.000 1.215 157 S CB -0.769 62.477 63.200 0.076 0.000 0.912 157 S HN 0.847 nan 8.310 nan 0.000 0.495 158 A N 0.434 123.330 122.820 0.127 0.000 2.014 158 A HA 0.416 4.737 4.320 0.001 0.000 0.210 158 A C 0.950 178.594 177.584 0.100 0.000 1.188 158 A CA 1.053 53.154 52.037 0.107 0.000 0.731 158 A CB 0.325 19.400 19.000 0.126 0.000 0.858 158 A HN 0.676 nan 8.150 nan 0.000 0.464 159 T N 0.623 115.255 114.554 0.129 0.000 2.786 159 T HA 0.438 4.789 4.350 0.001 0.000 0.283 159 T C -0.335 174.285 174.700 -0.134 0.000 0.992 159 T CA -0.489 61.646 62.100 0.058 0.000 0.954 159 T CB 1.478 70.482 68.868 0.227 0.000 0.934 159 T HN 0.381 nan 8.240 nan 0.000 0.440 160 R N 2.843 123.247 120.500 -0.160 0.000 2.234 160 R HA 0.537 4.877 4.340 0.001 0.000 0.324 160 R C -1.360 174.729 176.300 -0.352 0.000 1.054 160 R CA -0.333 55.634 56.100 -0.222 0.000 0.912 160 R CB 0.343 30.568 30.300 -0.125 0.000 1.030 160 R HN 0.439 nan 8.270 nan 0.000 0.455 161 V N 5.685 125.294 119.914 -0.507 0.000 2.385 161 V HA 0.399 4.520 4.120 0.001 0.000 0.277 161 V C 0.867 176.764 176.094 -0.329 0.000 1.012 161 V CA 0.054 62.031 62.300 -0.538 0.000 0.832 161 V CB 0.652 31.828 31.823 -1.078 0.000 1.028 161 V HN 1.176 nan 8.190 nan 0.000 0.436 162 G N 5.269 113.950 108.800 -0.198 0.000 2.561 162 G HA2 -0.260 3.700 3.960 0.001 0.000 0.289 162 G HA3 -0.260 3.700 3.960 0.001 0.000 0.289 162 G C 0.706 175.541 174.900 -0.108 0.000 1.169 162 G CA 0.467 45.494 45.100 -0.121 0.000 0.980 162 G HN 0.567 nan 8.290 nan 0.000 0.550 163 R N 2.041 122.492 120.500 -0.083 0.000 2.317 163 R HA 0.216 4.557 4.340 0.001 0.000 0.208 163 R C 0.716 176.979 176.300 -0.062 0.000 0.914 163 R CA 0.506 56.570 56.100 -0.060 0.000 1.060 163 R CB 0.197 30.476 30.300 -0.035 0.000 1.015 163 R HN 0.683 nan 8.270 nan 0.000 0.498 164 E N 0.757 120.894 120.200 -0.106 0.000 2.227 164 E HA 0.388 4.739 4.350 0.001 0.000 0.268 164 E C -0.391 176.111 176.600 -0.163 0.000 0.990 164 E CA -0.643 55.708 56.400 -0.081 0.000 0.856 164 E CB 1.580 31.270 29.700 -0.016 0.000 1.159 164 E HN -0.143 nan 8.360 nan 0.000 0.401 165 R N 1.315 121.792 120.500 -0.039 0.000 2.513 165 R HA 0.329 4.670 4.340 0.001 0.000 0.301 165 R C -1.230 175.200 176.300 0.216 0.000 0.968 165 R CA -0.827 55.261 56.100 -0.021 0.000 0.872 165 R CB 1.318 31.632 30.300 0.024 0.000 1.177 165 R HN 0.403 nan 8.270 nan 0.000 0.444 166 W N 1.651 123.001 121.300 0.083 0.000 2.496 166 W HA 0.355 5.016 4.660 0.002 0.000 0.327 166 W C 0.129 176.757 176.519 0.181 0.000 1.086 166 W CA -1.126 56.315 57.345 0.160 0.000 1.222 166 W CB 0.734 30.259 29.460 0.108 0.000 1.304 166 W HN 0.355 nan 8.180 nan 0.000 0.547 167 N N 1.073 120.021 118.700 0.413 0.000 2.529 167 N HA 0.307 5.047 4.740 0.001 0.000 0.278 167 N C -0.829 174.843 175.510 0.269 0.000 1.146 167 N CA -0.293 52.917 53.050 0.268 0.000 0.980 167 N CB 1.551 40.150 38.487 0.185 0.000 1.124 167 N HN -0.006 nan 8.380 nan 0.000 0.458 168 V N 2.199 122.216 119.914 0.173 0.000 2.378 168 V HA 0.227 4.348 4.120 0.001 0.000 0.288 168 V C 0.108 176.203 176.094 0.002 0.000 1.016 168 V CA -0.864 61.480 62.300 0.072 0.000 0.840 168 V CB 1.699 33.554 31.823 0.055 0.000 0.994 168 V HN 0.302 nan 8.190 nan 0.000 0.431 169 V N 7.069 126.957 119.914 -0.045 0.000 2.530 169 V HA 0.340 4.461 4.120 0.001 0.000 0.282 169 V C 0.292 176.345 176.094 -0.068 0.000 1.048 169 V CA -0.007 62.269 62.300 -0.040 0.000 0.997 169 V CB 1.018 32.818 31.823 -0.039 0.000 0.987 169 V HN 0.629 nan 8.190 nan 0.000 0.477 173 L N 0.782 121.955 121.223 -0.083 0.000 2.476 173 L HA 0.700 5.041 4.340 0.001 0.000 0.269 173 L C -0.836 176.044 176.870 0.017 0.000 0.965 173 L CA -0.637 54.084 54.840 -0.198 0.000 0.845 173 L CB 1.670 43.350 42.059 -0.632 0.000 1.259 173 L HN 0.562 nan 8.230 nan 0.000 0.403 174 L N 4.442 125.683 121.223 0.031 0.000 2.379 174 L HA 0.500 4.841 4.340 0.001 0.000 0.269 174 L C 1.592 178.469 176.870 0.012 0.000 1.084 174 L CA -0.595 54.285 54.840 0.068 0.000 0.802 174 L CB 1.245 43.319 42.059 0.025 0.000 1.175 174 L HN 0.781 nan 8.230 nan 0.000 0.448 175 R N 1.041 121.509 120.500 -0.053 0.000 2.103 175 R HA -0.193 4.148 4.340 0.001 0.000 0.242 175 R C 1.773 177.977 176.300 -0.161 0.000 1.142 175 R CA 1.935 57.791 56.100 -0.406 0.000 0.960 175 R CB 0.000 30.148 30.300 -0.253 0.000 0.858 175 R HN 0.703 nan 8.270 nan 0.000 0.439 176 Q N -0.134 119.622 119.800 -0.073 0.000 2.167 176 Q HA -0.167 4.174 4.340 0.001 0.000 0.202 176 Q C 1.868 177.829 176.000 -0.066 0.000 0.970 176 Q CA 1.638 57.405 55.803 -0.060 0.000 0.855 176 Q CB 0.083 28.797 28.738 -0.040 0.000 0.911 176 Q HN 0.574 nan 8.270 nan 0.000 0.438 177 E N -0.174 119.997 120.200 -0.047 0.000 2.047 177 E HA -0.198 4.153 4.350 0.001 0.000 0.191 177 E C 1.563 178.139 176.600 -0.040 0.000 0.987 177 E CA 0.990 57.364 56.400 -0.043 0.000 0.799 177 E CB -0.208 29.474 29.700 -0.030 0.000 0.752 177 E HN 0.399 nan 8.360 nan 0.000 0.449 178 W N 1.731 122.881 121.300 -0.250 0.000 2.358 178 W HA -0.178 4.483 4.660 0.002 0.000 0.303 178 W C 2.256 178.631 176.519 -0.239 0.000 1.208 178 W CA 2.030 59.214 57.345 -0.268 0.000 1.274 178 W CB -0.320 28.870 29.460 -0.450 0.000 1.138 178 W HN 0.018 nan 8.180 nan 0.000 0.515 179 A N 0.849 123.471 122.820 -0.330 0.000 1.873 179 A HA -0.002 4.318 4.320 0.001 0.000 0.215 179 A C 2.157 179.526 177.584 -0.359 0.000 1.186 179 A CA 2.505 54.237 52.037 -0.508 0.000 0.616 179 A CB -1.585 17.259 19.000 -0.262 0.000 0.823 179 A HN 0.447 nan 8.150 nan 0.000 0.442 180 A N -0.457 122.232 122.820 -0.219 0.000 1.917 180 A HA 0.031 4.352 4.320 0.001 0.000 0.219 180 A C 2.376 179.856 177.584 -0.174 0.000 1.182 180 A CA 2.125 54.065 52.037 -0.162 0.000 0.633 180 A CB -1.353 17.583 19.000 -0.107 0.000 0.819 180 A HN 0.763 nan 8.150 nan 0.000 0.448 181 G N -1.730 106.954 108.800 -0.193 0.000 2.421 181 G HA2 0.394 4.355 3.960 0.001 0.000 0.217 181 G HA3 0.394 4.355 3.960 0.001 0.000 0.217 181 G C 0.729 175.495 174.900 -0.223 0.000 1.143 181 G CA 1.108 46.107 45.100 -0.167 0.000 0.784 181 G HN 1.508 nan 8.290 nan 0.000 0.541 182 G N 0.000 108.576 108.800 -0.373 0.000 5.446 182 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 182 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 182 G CA 0.000 44.848 45.100 -0.420 0.000 0.502 182 G HN 0.000 nan 8.290 nan 0.000 0.925