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 2hqt_1_H DATA FIRST_RESID 4 DATA SEQUENCE SDLVTKFESL IISKYPVSFX XXXXXXXAQW ESVLKSGQIQ PHLDQLNLVL DATA SEQUENCE RDNTFIVSTL YPTSTDVHVF EVALPLIKDL VASSKDVKST YTTYRHILRW DATA SEQUENCE IDYMQNLLEV SSTDKLEIN 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.640 174.600 0.067 0.000 1.055 4 S CA 0.000 58.245 58.200 0.074 0.000 1.107 4 S CB 0.000 63.232 63.200 0.054 0.000 0.593 5 D N 1.446 121.879 120.400 0.055 0.000 2.178 5 D HA 0.048 4.688 4.640 0.000 0.000 0.202 5 D C 1.683 178.020 176.300 0.062 0.000 0.974 5 D CA 1.507 55.537 54.000 0.050 0.000 0.841 5 D CB -0.268 40.554 40.800 0.037 0.000 0.953 5 D HN 0.525 nan 8.370 nan 0.000 0.478 6 L N -0.043 121.224 121.223 0.074 0.000 2.141 6 L HA -0.056 4.284 4.340 0.000 0.000 0.209 6 L C 2.658 179.584 176.870 0.092 0.000 1.094 6 L CA 0.709 55.602 54.840 0.089 0.000 0.763 6 L CB -0.449 41.683 42.059 0.121 0.000 0.908 6 L HN 0.082 nan 8.230 nan 0.000 0.437 7 V N -0.453 119.513 119.914 0.086 0.000 2.358 7 V HA -0.265 3.855 4.120 0.000 0.000 0.246 7 V C 2.457 178.636 176.094 0.140 0.000 1.047 7 V CA 2.575 64.937 62.300 0.104 0.000 1.035 7 V CB -0.135 31.756 31.823 0.113 0.000 0.658 7 V HN 0.476 nan 8.190 nan 0.000 0.452 8 T N 0.298 114.910 114.554 0.095 0.000 2.684 8 T HA -0.251 4.099 4.350 0.000 0.000 0.267 8 T C 1.866 176.599 174.700 0.054 0.000 1.036 8 T CA 2.236 64.376 62.100 0.066 0.000 1.148 8 T CB -0.323 68.572 68.868 0.046 0.000 0.863 8 T HN 0.524 nan 8.240 nan 0.000 0.436 9 K N 0.852 121.290 120.400 0.064 0.000 2.026 9 K HA -0.048 4.272 4.320 0.000 0.000 0.208 9 K C 1.894 178.527 176.600 0.055 0.000 1.048 9 K CA 1.252 57.564 56.287 0.043 0.000 0.929 9 K CB -0.759 31.767 32.500 0.043 0.000 0.713 9 K HN 0.304 nan 8.250 nan 0.000 0.439 10 F N 1.847 121.766 119.950 -0.051 0.000 2.095 10 F HA -0.166 4.361 4.527 -0.000 0.000 0.298 10 F C 2.338 178.106 175.800 -0.053 0.000 1.104 10 F CA 2.701 60.660 58.000 -0.068 0.000 1.232 10 F CB -0.955 37.992 39.000 -0.088 0.000 0.987 10 F HN 0.313 nan 8.300 nan 0.000 0.475 11 E N -0.071 120.098 120.200 -0.052 0.000 2.204 11 E HA -0.184 4.166 4.350 0.000 0.000 0.195 11 E C 2.068 178.554 176.600 -0.190 0.000 0.990 11 E CA 1.365 57.675 56.400 -0.150 0.000 0.821 11 E CB -1.480 28.228 29.700 0.014 0.000 0.750 11 E HN 0.604 nan 8.360 nan 0.000 0.477 12 S N -0.660 114.959 115.700 -0.135 0.000 2.561 12 S HA 0.213 4.683 4.470 0.000 0.000 0.225 12 S C 0.862 175.368 174.600 -0.156 0.000 0.977 12 S CA -0.225 57.906 58.200 -0.115 0.000 0.926 12 S CB -0.390 62.770 63.200 -0.067 0.000 0.769 12 S HN 0.411 nan 8.310 nan 0.000 0.533 13 L N 1.614 122.690 121.223 -0.244 0.000 2.326 13 L HA 0.430 4.770 4.340 0.000 0.000 0.278 13 L C 1.483 178.181 176.870 -0.288 0.000 1.092 13 L CA -0.388 54.302 54.840 -0.250 0.000 0.810 13 L CB 1.019 42.916 42.059 -0.269 0.000 1.153 13 L HN 0.136 nan 8.230 nan 0.000 0.439 14 I N 2.092 122.540 120.570 -0.203 0.000 2.423 14 I HA -0.261 3.909 4.170 0.000 0.000 0.254 14 I C 2.090 178.084 176.117 -0.205 0.000 1.151 14 I CA 1.195 62.389 61.300 -0.177 0.000 1.421 14 I CB 0.253 38.175 38.000 -0.130 0.000 1.079 14 I HN 0.677 nan 8.210 nan 0.000 0.431 15 I N 0.881 121.300 120.570 -0.252 0.000 2.361 15 I HA -0.278 3.892 4.170 0.000 0.000 0.251 15 I C 2.678 178.657 176.117 -0.230 0.000 1.133 15 I CA 1.827 62.971 61.300 -0.260 0.000 1.413 15 I CB -0.484 37.377 38.000 -0.232 0.000 1.073 15 I HN 0.424 nan 8.210 nan 0.000 0.424 16 S N -0.731 114.663 115.700 -0.511 0.000 2.500 16 S HA -0.151 4.319 4.470 0.000 0.000 0.239 16 S C 1.796 176.296 174.600 -0.167 0.000 0.989 16 S CA 0.886 58.743 58.200 -0.573 0.000 0.951 16 S CB -0.344 62.131 63.200 -1.207 0.000 0.759 16 S HN 0.367 nan 8.310 nan 0.000 0.523 17 K N -0.155 120.169 120.400 -0.127 0.000 2.367 17 K HA 0.309 4.629 4.320 0.000 0.000 0.194 17 K C 0.115 176.720 176.600 0.008 0.000 1.027 17 K CA -0.322 55.933 56.287 -0.053 0.000 1.075 17 K CB -0.085 32.372 32.500 -0.072 0.000 0.845 17 K HN 0.555 nan 8.250 nan 0.000 0.529 18 Y N 2.321 122.570 120.300 -0.085 0.000 2.480 18 Y HA 0.016 4.566 4.550 0.000 0.000 0.338 18 Y C -1.469 174.453 175.900 0.036 0.000 1.220 18 Y CA -1.576 56.504 58.100 -0.033 0.000 1.430 18 Y CB 0.507 38.929 38.460 -0.063 0.000 1.311 18 Y HN 0.029 nan 8.280 nan 0.000 0.575 19 P HA 0.487 nan 4.420 nan 0.000 0.193 19 P C -0.724 176.430 177.300 -0.243 0.000 1.119 19 P CA 1.158 64.041 63.100 -0.363 0.000 0.798 19 P CB 0.035 31.507 31.700 -0.381 0.000 0.698 20 V N -4.399 115.352 119.914 -0.271 0.000 2.526 20 V HA 0.429 4.549 4.120 0.000 0.000 0.298 20 V C -0.778 175.282 176.094 -0.056 0.000 1.839 20 V CA -0.028 62.233 62.300 -0.066 0.000 0.821 20 V CB -0.552 31.260 31.823 -0.018 0.000 1.297 20 V HN 0.916 nan 8.190 nan 0.000 0.325 21 S N -0.173 115.525 115.700 -0.004 0.000 2.681 21 S HA 0.713 5.183 4.470 0.000 0.000 0.857 21 S C 0.396 175.018 174.600 0.036 0.000 0.789 21 S CA 1.031 59.251 58.200 0.034 0.000 1.578 21 S CB -1.451 61.789 63.200 0.066 0.000 1.138 21 S HN 3.360 nan 8.310 nan 0.000 0.226 32 Q N -0.840 118.919 119.800 -0.068 0.000 2.119 32 Q HA -0.139 4.201 4.340 0.000 0.000 0.201 32 Q C 1.832 177.665 176.000 -0.278 0.000 0.972 32 Q CA 2.035 57.707 55.803 -0.219 0.000 0.847 32 Q CB -1.317 27.211 28.738 -0.350 0.000 0.903 32 Q HN 0.884 nan 8.270 nan 0.000 0.433 33 W N 0.869 122.149 121.300 -0.032 0.000 2.350 33 W HA -0.022 4.638 4.660 0.000 0.000 0.289 33 W C 2.851 179.343 176.519 -0.045 0.000 1.215 33 W CA 1.945 59.264 57.345 -0.043 0.000 1.236 33 W CB -0.097 29.359 29.460 -0.007 0.000 1.130 33 W HN 0.653 nan 8.180 nan 0.000 0.541 34 E N 0.516 120.800 120.200 0.140 0.000 2.077 34 E HA -0.260 4.090 4.350 0.000 0.000 0.193 34 E C 1.850 178.442 176.600 -0.013 0.000 0.989 34 E CA 2.225 58.656 56.400 0.051 0.000 0.800 34 E CB -1.238 28.482 29.700 0.033 0.000 0.746 34 E HN 0.390 nan 8.360 nan 0.000 0.452 35 S N 0.047 115.713 115.700 -0.056 0.000 2.355 35 S HA -0.126 4.344 4.470 0.000 0.000 0.222 35 S C 2.263 176.790 174.600 -0.121 0.000 1.031 35 S CA 1.353 59.500 58.200 -0.088 0.000 0.993 35 S CB -0.515 62.619 63.200 -0.111 0.000 0.859 35 S HN 0.386 nan 8.310 nan 0.000 0.453 36 V N 2.694 122.486 119.914 -0.204 0.000 2.332 36 V HA -0.146 3.974 4.120 0.000 0.000 0.248 36 V C 3.245 179.284 176.094 -0.091 0.000 1.055 36 V CA 1.936 64.071 62.300 -0.275 0.000 1.038 36 V CB -1.367 30.154 31.823 -0.504 0.000 0.651 36 V HN 0.700 nan 8.190 nan 0.000 0.450 37 L N 0.215 121.434 121.223 -0.008 0.000 1.989 37 L HA -0.136 4.204 4.340 0.000 0.000 0.211 37 L C 2.836 179.699 176.870 -0.012 0.000 1.071 37 L CA 3.322 58.173 54.840 0.020 0.000 0.749 37 L CB -2.088 39.992 42.059 0.035 0.000 0.890 37 L HN 0.508 nan 8.230 nan 0.000 0.431 38 K N -1.004 119.379 120.400 -0.029 0.000 2.211 38 K HA -0.114 4.206 4.320 0.000 0.000 0.204 38 K C 2.218 178.803 176.600 -0.026 0.000 1.047 38 K CA 1.865 58.133 56.287 -0.030 0.000 0.935 38 K CB -1.111 31.369 32.500 -0.034 0.000 0.728 38 K HN 0.706 nan 8.250 nan 0.000 0.452 39 S N -1.571 114.109 115.700 -0.033 0.000 2.517 39 S HA 0.360 4.830 4.470 0.000 0.000 0.214 39 S C 1.514 176.110 174.600 -0.008 0.000 0.991 39 S CA 0.383 58.569 58.200 -0.024 0.000 0.906 39 S CB 0.448 63.627 63.200 -0.036 0.000 0.789 39 S HN 1.227 nan 8.310 nan 0.000 0.513 40 G N 1.767 110.565 108.800 -0.004 0.000 2.147 40 G HA2 -0.203 3.757 3.960 0.000 0.000 0.244 40 G HA3 -0.203 3.757 3.960 0.000 0.000 0.244 40 G C 0.165 175.083 174.900 0.030 0.000 1.005 40 G CA -0.076 45.032 45.100 0.013 0.000 0.713 40 G HN 0.408 nan 8.290 nan 0.000 0.515 41 Q N -0.732 119.082 119.800 0.025 0.000 2.241 41 Q HA 0.433 4.773 4.340 0.000 0.000 0.296 41 Q C 1.900 177.989 176.000 0.149 0.000 0.889 41 Q CA -0.495 55.362 55.803 0.090 0.000 1.089 41 Q CB 0.182 28.991 28.738 0.119 0.000 1.195 41 Q HN 0.563 nan 8.270 nan 0.000 0.451 42 I N 0.539 121.174 120.570 0.109 0.000 2.315 42 I HA -0.294 3.876 4.170 0.000 0.000 0.248 42 I C 2.422 178.646 176.117 0.178 0.000 1.117 42 I CA 1.480 62.876 61.300 0.161 0.000 1.404 42 I CB 0.241 38.315 38.000 0.124 0.000 1.071 42 I HN 0.321 nan 8.210 nan 0.000 0.419 43 Q N 0.802 120.675 119.800 0.122 0.000 2.020 43 Q HA -0.154 4.186 4.340 0.000 0.000 0.202 43 Q C -0.695 175.375 176.000 0.117 0.000 0.982 43 Q CA 2.079 57.938 55.803 0.093 0.000 0.838 43 Q CB -0.863 27.911 28.738 0.059 0.000 0.899 43 Q HN 0.331 nan 8.270 nan 0.000 0.423 44 P HA -0.138 nan 4.420 nan 0.000 0.225 44 P C -0.086 177.219 177.300 0.007 0.000 1.148 44 P CA 1.391 64.532 63.100 0.067 0.000 0.779 44 P CB -0.055 31.675 31.700 0.050 0.000 0.780 45 H N -1.557 117.562 119.070 0.082 0.000 2.551 45 H HA 0.236 4.792 4.556 -0.000 0.000 0.271 45 H C 1.923 177.371 175.328 0.200 0.000 0.984 45 H CA 0.007 56.123 56.048 0.113 0.000 1.164 45 H CB -0.535 29.283 29.762 0.093 0.000 1.437 45 H HN 0.010 nan 8.280 nan 0.000 0.550 46 L N 0.021 121.387 121.223 0.240 0.000 2.083 46 L HA -0.189 4.151 4.340 0.000 0.000 0.209 46 L C 1.618 178.642 176.870 0.257 0.000 1.083 46 L CA 1.171 56.135 54.840 0.206 0.000 0.752 46 L CB -0.077 42.040 42.059 0.096 0.000 0.899 46 L HN 0.305 nan 8.230 nan 0.000 0.433 47 D N -0.493 120.048 120.400 0.235 0.000 2.117 47 D HA -0.242 4.398 4.640 0.000 0.000 0.197 47 D C 2.099 178.500 176.300 0.168 0.000 0.987 47 D CA 1.120 55.236 54.000 0.194 0.000 0.829 47 D CB -0.094 40.774 40.800 0.112 0.000 0.961 47 D HN 0.379 nan 8.370 nan 0.000 0.460 48 Q N -0.073 119.830 119.800 0.171 0.000 2.084 48 Q HA -0.146 4.194 4.340 0.000 0.000 0.202 48 Q C 2.184 178.363 176.000 0.298 0.000 0.978 48 Q CA 0.748 56.670 55.803 0.198 0.000 0.844 48 Q CB -0.133 28.706 28.738 0.167 0.000 0.898 48 Q HN 0.155 nan 8.270 nan 0.000 0.426 49 L N 1.574 123.024 121.223 0.378 0.000 2.012 49 L HA -0.216 4.124 4.340 0.000 0.000 0.210 49 L C 2.022 178.901 176.870 0.014 0.000 1.073 49 L CA 2.074 56.997 54.840 0.139 0.000 0.748 49 L CB -0.977 41.069 42.059 -0.021 0.000 0.891 49 L HN 0.366 nan 8.230 nan 0.000 0.431 50 N N -0.668 118.105 118.700 0.121 0.000 2.120 50 N HA -0.214 4.526 4.740 0.000 0.000 0.188 50 N C 1.943 177.554 175.510 0.168 0.000 1.024 50 N CA 1.562 54.715 53.050 0.171 0.000 0.852 50 N CB -0.062 38.576 38.487 0.251 0.000 1.003 50 N HN 0.364 nan 8.380 nan 0.000 0.424 51 L N 1.282 122.580 121.223 0.126 0.000 2.056 51 L HA -0.050 4.290 4.340 0.000 0.000 0.207 51 L C 2.230 179.104 176.870 0.006 0.000 1.078 51 L CA 1.167 56.048 54.840 0.067 0.000 0.749 51 L CB -0.710 41.390 42.059 0.067 0.000 0.901 51 L HN -0.060 nan 8.230 nan 0.000 0.433 52 V N -0.222 119.711 119.914 0.032 0.000 2.295 52 V HA -0.298 3.822 4.120 0.000 0.000 0.246 52 V C 2.505 178.538 176.094 -0.102 0.000 1.049 52 V CA 2.079 64.376 62.300 -0.005 0.000 1.024 52 V CB -0.555 31.301 31.823 0.054 0.000 0.648 52 V HN 0.434 nan 8.190 nan 0.000 0.447 53 L N -0.561 120.576 121.223 -0.143 0.000 2.395 53 L HA -0.043 4.297 4.340 0.000 0.000 0.218 53 L C 2.598 179.365 176.870 -0.172 0.000 1.130 53 L CA 0.831 55.559 54.840 -0.186 0.000 0.826 53 L CB -0.536 41.388 42.059 -0.225 0.000 0.941 53 L HN 0.260 nan 8.230 nan 0.000 0.451 54 R N 0.395 120.732 120.500 -0.271 0.000 2.091 54 R HA -0.172 4.168 4.340 0.000 0.000 0.238 54 R C 0.960 177.058 176.300 -0.336 0.000 1.136 54 R CA 1.815 57.540 56.100 -0.625 0.000 0.959 54 R CB 0.101 30.016 30.300 -0.642 0.000 0.856 54 R HN 0.328 nan 8.270 nan 0.000 0.437 55 D N -0.771 119.505 120.400 -0.207 0.000 2.441 55 D HA 0.125 4.765 4.640 0.000 0.000 0.210 55 D C -0.458 175.768 176.300 -0.123 0.000 1.102 55 D CA 0.226 54.140 54.000 -0.143 0.000 0.840 55 D CB 0.429 41.169 40.800 -0.100 0.000 0.990 55 D HN 0.155 nan 8.370 nan 0.000 0.505 56 N N -0.045 118.570 118.700 -0.142 0.000 2.295 56 N HA 0.132 4.872 4.740 0.000 0.000 0.293 56 N C 0.504 175.888 175.510 -0.210 0.000 1.040 56 N CA -0.149 52.816 53.050 -0.141 0.000 0.840 56 N CB 2.475 40.901 38.487 -0.101 0.000 1.468 56 N HN -0.288 nan 8.380 nan 0.000 0.478 57 T N 1.040 115.426 114.554 -0.280 0.000 2.708 57 T HA 0.026 4.376 4.350 0.000 0.000 0.266 57 T C 0.285 174.548 174.700 -0.729 0.000 1.037 57 T CA 1.548 63.326 62.100 -0.536 0.000 1.146 57 T CB -0.058 68.409 68.868 -0.668 0.000 0.865 57 T HN 0.391 nan 8.240 nan 0.000 0.435 58 F N -1.155 118.738 119.950 -0.094 0.000 2.579 58 F HA 0.483 5.010 4.527 -0.000 0.000 0.324 58 F C 1.221 176.941 175.800 -0.134 0.000 1.058 58 F CA -1.195 56.770 58.000 -0.058 0.000 0.944 58 F CB 1.212 40.190 39.000 -0.036 0.000 1.245 58 F HN -0.185 nan 8.300 nan 0.000 0.477 59 I N 0.796 121.372 120.570 0.009 0.000 2.194 59 I HA -0.229 3.941 4.170 0.000 0.000 0.246 59 I C 1.204 177.291 176.117 -0.049 0.000 1.093 59 I CA 1.358 62.532 61.300 -0.209 0.000 1.355 59 I CB -0.355 37.392 38.000 -0.420 0.000 1.046 59 I HN 0.322 nan 8.210 nan 0.000 0.413 60 V N 0.054 119.995 119.914 0.045 0.000 3.249 60 V HA 0.173 4.293 4.120 0.000 0.000 0.338 60 V C 0.730 176.873 176.094 0.082 0.000 1.363 60 V CA 0.098 62.448 62.300 0.082 0.000 1.205 60 V CB -0.378 31.505 31.823 0.099 0.000 1.164 60 V HN 0.494 nan 8.190 nan 0.000 0.458 61 S N 0.658 116.400 115.700 0.071 0.000 3.672 61 S HA -0.163 4.307 4.470 0.000 0.000 0.319 61 S C 0.686 175.328 174.600 0.070 0.000 1.151 61 S CA 1.003 59.231 58.200 0.047 0.000 0.911 61 S CB -1.816 61.403 63.200 0.031 0.000 0.939 61 S HN 0.971 nan 8.310 nan 0.000 0.524 62 T N -1.223 113.407 114.554 0.127 0.000 2.912 62 T HA 0.733 5.083 4.350 0.000 0.000 0.280 62 T C 1.335 176.100 174.700 0.108 0.000 0.989 62 T CA -1.054 61.119 62.100 0.122 0.000 0.995 62 T CB 0.952 69.903 68.868 0.137 0.000 1.077 62 T HN 0.103 nan 8.240 nan 0.000 0.531 63 L N -0.716 120.455 121.223 -0.087 0.000 2.240 63 L HA 0.196 4.536 4.340 0.000 0.000 0.211 63 L C -0.076 176.432 176.870 -0.604 0.000 1.106 63 L CA 0.743 55.321 54.840 -0.437 0.000 0.793 63 L CB -0.292 41.270 42.059 -0.827 0.000 0.927 63 L HN 0.620 nan 8.230 nan 0.000 0.446 64 Y N -1.838 118.438 120.300 -0.040 0.000 2.553 64 Y HA 0.424 4.974 4.550 0.000 0.000 0.347 64 Y C -2.344 173.148 175.900 -0.681 0.000 1.019 64 Y CA -2.976 54.934 58.100 -0.316 0.000 1.032 64 Y CB 0.992 39.321 38.460 -0.217 0.000 1.284 64 Y HN -0.274 nan 8.280 nan 0.000 0.466 65 P HA 0.114 nan 4.420 nan 0.000 0.272 65 P C -0.367 176.834 177.300 -0.165 0.000 1.223 65 P CA -0.124 62.515 63.100 -0.768 0.000 0.784 65 P CB 0.744 32.122 31.700 -0.535 0.000 0.923 66 T N -3.416 111.031 114.554 -0.178 0.000 2.927 66 T HA 0.582 4.932 4.350 0.000 0.000 0.286 66 T C 1.691 176.131 174.700 -0.432 0.000 1.040 66 T CA -0.030 62.014 62.100 -0.093 0.000 1.010 66 T CB 0.410 69.289 68.868 0.018 0.000 1.177 66 T HN 0.254 nan 8.240 nan 0.000 0.546 67 S N 0.484 115.971 115.700 -0.355 0.000 2.392 67 S HA -0.140 4.330 4.470 0.000 0.000 0.232 67 S C 1.997 176.430 174.600 -0.278 0.000 1.041 67 S CA 2.507 60.429 58.200 -0.463 0.000 1.026 67 S CB -1.644 61.519 63.200 -0.063 0.000 0.845 67 S HN 0.842 nan 8.310 nan 0.000 0.465 68 T N 1.564 116.104 114.554 -0.022 0.000 2.759 68 T HA -0.109 4.241 4.350 0.000 0.000 0.269 68 T C 1.403 176.127 174.700 0.041 0.000 1.042 68 T CA 1.284 63.436 62.100 0.087 0.000 1.140 68 T CB -0.425 68.498 68.868 0.092 0.000 0.864 68 T HN 0.538 nan 8.240 nan 0.000 0.455 69 D N 0.714 121.105 120.400 -0.014 0.000 2.097 69 D HA -0.053 4.587 4.640 0.000 0.000 0.197 69 D C 2.318 178.673 176.300 0.092 0.000 0.984 69 D CA 0.905 55.009 54.000 0.173 0.000 0.826 69 D CB -0.151 40.731 40.800 0.137 0.000 0.973 69 D HN 0.224 nan 8.370 nan 0.000 0.460 70 V N 1.025 120.790 119.914 -0.248 0.000 2.295 70 V HA -0.245 3.875 4.120 0.000 0.000 0.246 70 V C 2.071 178.147 176.094 -0.031 0.000 1.049 70 V CA 1.737 63.880 62.300 -0.261 0.000 1.024 70 V CB -0.769 30.685 31.823 -0.614 0.000 0.648 70 V HN 0.251 nan 8.190 nan 0.000 0.447 71 H N -0.917 118.171 119.070 0.030 0.000 2.357 71 H HA -0.094 4.462 4.556 -0.000 0.000 0.301 71 H C 2.261 177.660 175.328 0.118 0.000 1.082 71 H CA 1.466 57.554 56.048 0.067 0.000 1.342 71 H CB -0.018 29.774 29.762 0.051 0.000 1.389 71 H HN 0.232 nan 8.280 nan 0.000 0.511 72 V N 0.585 120.668 119.914 0.282 0.000 2.427 72 V HA -0.235 3.885 4.120 0.000 0.000 0.248 72 V C 2.039 178.342 176.094 0.349 0.000 1.051 72 V CA 1.617 64.069 62.300 0.252 0.000 1.048 72 V CB -0.569 31.312 31.823 0.098 0.000 0.666 72 V HN 0.353 nan 8.190 nan 0.000 0.456 73 F N 1.560 121.683 119.950 0.289 0.000 2.134 73 F HA -0.216 4.311 4.527 -0.000 0.000 0.299 73 F C 2.435 178.253 175.800 0.029 0.000 1.097 73 F CA 2.244 60.295 58.000 0.085 0.000 1.264 73 F CB -0.257 38.576 39.000 -0.278 0.000 1.001 73 F HN 0.261 nan 8.300 nan 0.000 0.479 74 E N -0.358 119.846 120.200 0.007 0.000 2.160 74 E HA -0.172 4.178 4.350 0.000 0.000 0.195 74 E C 1.918 178.449 176.600 -0.115 0.000 0.991 74 E CA 1.632 57.980 56.400 -0.088 0.000 0.810 74 E CB -0.107 29.636 29.700 0.072 0.000 0.742 74 E HN 0.361 nan 8.360 nan 0.000 0.466 75 V N 0.152 120.046 119.914 -0.033 0.000 2.685 75 V HA 0.045 4.165 4.120 0.000 0.000 0.244 75 V C 2.186 178.255 176.094 -0.043 0.000 1.054 75 V CA 1.150 63.440 62.300 -0.018 0.000 1.076 75 V CB 0.093 31.942 31.823 0.043 0.000 0.725 75 V HN 0.411 nan 8.190 nan 0.000 0.467 76 A N 0.293 123.102 122.820 -0.019 0.000 1.898 76 A HA -0.159 4.161 4.320 0.000 0.000 0.216 76 A C 2.119 179.640 177.584 -0.105 0.000 1.181 76 A CA 1.917 53.954 52.037 0.000 0.000 0.620 76 A CB -0.565 18.545 19.000 0.184 0.000 0.819 76 A HN 0.417 nan 8.150 nan 0.000 0.442 77 L N 0.735 121.768 121.223 -0.317 0.000 1.971 77 L HA -0.099 4.241 4.340 0.000 0.000 0.215 77 L C -0.822 175.934 176.870 -0.189 0.000 1.072 77 L CA 2.827 57.450 54.840 -0.361 0.000 0.758 77 L CB -1.416 40.178 42.059 -0.776 0.000 0.889 77 L HN 0.195 nan 8.230 nan 0.000 0.433 78 P HA -0.136 nan 4.420 nan 0.000 0.221 78 P C 2.268 179.529 177.300 -0.065 0.000 1.150 78 P CA 1.162 64.204 63.100 -0.097 0.000 0.800 78 P CB -0.096 31.553 31.700 -0.084 0.000 0.787 79 L N -0.742 120.441 121.223 -0.067 0.000 2.027 79 L HA -0.127 4.213 4.340 0.000 0.000 0.206 79 L C 2.025 178.856 176.870 -0.066 0.000 1.074 79 L CA 1.667 56.474 54.840 -0.054 0.000 0.745 79 L CB -0.565 41.465 42.059 -0.049 0.000 0.898 79 L HN -0.098 nan 8.230 nan 0.000 0.433 80 I N 0.157 120.678 120.570 -0.081 0.000 2.315 80 I HA -0.276 3.894 4.170 0.000 0.000 0.248 80 I C 2.480 178.589 176.117 -0.013 0.000 1.117 80 I CA 1.294 62.547 61.300 -0.077 0.000 1.404 80 I CB -0.947 37.021 38.000 -0.053 0.000 1.071 80 I HN 0.309 nan 8.210 nan 0.000 0.419 81 K N 0.499 120.890 120.400 -0.014 0.000 2.057 81 K HA -0.178 4.142 4.320 0.000 0.000 0.207 81 K C 1.611 178.216 176.600 0.008 0.000 1.049 81 K CA 1.368 57.660 56.287 0.008 0.000 0.931 81 K CB -0.081 32.415 32.500 -0.007 0.000 0.714 81 K HN 0.364 nan 8.250 nan 0.000 0.440 82 D N 0.630 121.027 120.400 -0.006 0.000 2.194 82 D HA -0.079 4.561 4.640 0.000 0.000 0.204 82 D C 1.903 178.206 176.300 0.005 0.000 0.964 82 D CA 0.721 54.720 54.000 -0.002 0.000 0.846 82 D CB 0.070 40.866 40.800 -0.006 0.000 0.962 82 D HN -0.001 nan 8.370 nan 0.000 0.490 83 L N 0.774 121.999 121.223 0.003 0.000 2.046 83 L HA -0.132 4.208 4.340 0.000 0.000 0.208 83 L C 2.569 179.460 176.870 0.035 0.000 1.077 83 L CA 0.955 55.808 54.840 0.022 0.000 0.747 83 L CB -0.919 41.147 42.059 0.012 0.000 0.896 83 L HN -0.083 nan 8.230 nan 0.000 0.432 84 V N -0.354 119.583 119.914 0.039 0.000 2.343 84 V HA -0.293 3.827 4.120 0.000 0.000 0.247 84 V C 2.671 178.766 176.094 0.002 0.000 1.051 84 V CA 1.632 63.947 62.300 0.024 0.000 1.036 84 V CB -1.108 30.756 31.823 0.070 0.000 0.654 84 V HN 0.500 nan 8.190 nan 0.000 0.451 85 A N 0.404 123.230 122.820 0.011 0.000 1.972 85 A HA -0.147 4.173 4.320 0.000 0.000 0.219 85 A C 2.255 179.839 177.584 -0.000 0.000 1.169 85 A CA 1.983 54.023 52.037 0.005 0.000 0.635 85 A CB -0.444 18.561 19.000 0.008 0.000 0.810 85 A HN 0.700 nan 8.150 nan 0.000 0.446 86 S N -1.173 114.528 115.700 0.002 0.000 2.572 86 S HA 0.279 4.749 4.470 0.000 0.000 0.228 86 S C 0.582 175.182 174.600 0.000 0.000 0.963 86 S CA 0.336 58.537 58.200 0.002 0.000 0.939 86 S CB -0.393 62.811 63.200 0.007 0.000 0.804 86 S HN 0.375 nan 8.310 nan 0.000 0.480 87 S N 1.419 117.114 115.700 -0.008 0.000 2.548 87 S HA 0.312 4.782 4.470 0.000 0.000 0.277 87 S C 1.099 175.684 174.600 -0.025 0.000 1.315 87 S CA -0.632 57.559 58.200 -0.015 0.000 1.050 87 S CB 0.541 63.718 63.200 -0.038 0.000 0.918 87 S HN 0.242 nan 8.310 nan 0.000 0.497 88 K N 2.427 122.814 120.400 -0.020 0.000 2.288 88 K HA 0.076 4.396 4.320 0.000 0.000 0.201 88 K C -0.031 176.547 176.600 -0.036 0.000 1.048 88 K CA 0.725 56.998 56.287 -0.023 0.000 0.956 88 K CB -0.440 32.050 32.500 -0.016 0.000 0.746 88 K HN 0.783 nan 8.250 nan 0.000 0.461 89 D N -0.894 119.474 120.400 -0.053 0.000 2.419 89 D HA 0.008 4.648 4.640 0.000 0.000 0.219 89 D C 0.318 176.546 176.300 -0.120 0.000 1.349 89 D CA -0.208 53.750 54.000 -0.070 0.000 0.964 89 D CB 1.222 41.990 40.800 -0.053 0.000 1.463 89 D HN -0.234 nan 8.370 nan 0.000 0.573 90 V N 4.965 124.774 119.914 -0.175 0.000 2.343 90 V HA -0.156 3.964 4.120 0.000 0.000 0.247 90 V C 2.116 177.922 176.094 -0.479 0.000 1.051 90 V CA 2.337 64.423 62.300 -0.356 0.000 1.036 90 V CB -0.265 31.312 31.823 -0.410 0.000 0.654 90 V HN 0.657 nan 8.190 nan 0.000 0.451 91 K N -0.335 119.899 120.400 -0.277 0.000 2.063 91 K HA -0.166 4.154 4.320 0.000 0.000 0.208 91 K C 2.240 178.797 176.600 -0.071 0.000 1.048 91 K CA 1.953 58.160 56.287 -0.132 0.000 0.928 91 K CB -0.305 32.181 32.500 -0.023 0.000 0.713 91 K HN 0.573 nan 8.250 nan 0.000 0.442 92 S N 0.134 115.786 115.700 -0.081 0.000 2.383 92 S HA -0.132 4.338 4.470 0.000 0.000 0.229 92 S C 1.846 176.404 174.600 -0.071 0.000 1.030 92 S CA 1.833 59.995 58.200 -0.063 0.000 1.002 92 S CB -0.378 62.786 63.200 -0.060 0.000 0.829 92 S HN 0.454 nan 8.310 nan 0.000 0.467 93 T N 1.227 115.736 114.554 -0.077 0.000 2.737 93 T HA -0.059 4.291 4.350 0.000 0.000 0.265 93 T C 1.514 176.294 174.700 0.133 0.000 1.038 93 T CA 1.193 63.300 62.100 0.011 0.000 1.144 93 T CB -0.436 68.448 68.868 0.026 0.000 0.866 93 T HN 0.340 nan 8.240 nan 0.000 0.434 94 Y N 2.066 122.400 120.300 0.058 0.000 2.114 94 Y HA -0.143 4.407 4.550 -0.000 0.000 0.282 94 Y C 3.016 178.909 175.900 -0.011 0.000 1.165 94 Y CA 0.659 58.790 58.100 0.051 0.000 1.148 94 Y CB -1.659 36.819 38.460 0.031 0.000 0.972 94 Y HN 0.200 nan 8.280 nan 0.000 0.504 95 T N -1.016 113.608 114.554 0.117 0.000 2.881 95 T HA -0.135 4.215 4.350 0.000 0.000 0.270 95 T C 1.816 176.454 174.700 -0.103 0.000 1.068 95 T CA 1.813 63.913 62.100 -0.001 0.000 1.131 95 T CB -0.421 68.441 68.868 -0.010 0.000 0.871 95 T HN 0.362 nan 8.240 nan 0.000 0.479 96 T N 0.384 114.823 114.554 -0.192 0.000 3.023 96 T HA 0.026 4.376 4.350 0.000 0.000 0.266 96 T C 0.423 174.805 174.700 -0.530 0.000 1.093 96 T CA 0.762 62.603 62.100 -0.432 0.000 1.129 96 T CB -0.178 68.301 68.868 -0.649 0.000 0.899 96 T HN 0.548 nan 8.240 nan 0.000 0.491 97 Y N 0.179 120.481 120.300 0.003 0.000 2.672 97 Y HA 0.411 4.961 4.550 -0.000 0.000 0.272 97 Y C 1.655 177.520 175.900 -0.059 0.000 1.055 97 Y CA -0.918 57.183 58.100 0.002 0.000 1.151 97 Y CB 0.254 38.753 38.460 0.065 0.000 1.190 97 Y HN -0.102 nan 8.280 nan 0.000 0.574 98 R N -0.164 120.251 120.500 -0.141 0.000 2.091 98 R HA -0.154 4.186 4.340 0.000 0.000 0.238 98 R C 1.207 177.385 176.300 -0.204 0.000 1.136 98 R CA 1.641 57.592 56.100 -0.248 0.000 0.959 98 R CB -0.117 29.904 30.300 -0.464 0.000 0.856 98 R HN 0.556 nan 8.270 nan 0.000 0.437 99 H N 0.141 119.269 119.070 0.096 0.000 2.403 99 H HA 0.023 4.579 4.556 0.000 0.000 0.298 99 H C 2.267 177.664 175.328 0.115 0.000 1.059 99 H CA 0.848 56.938 56.048 0.069 0.000 1.363 99 H CB -0.274 29.499 29.762 0.019 0.000 1.410 99 H HN 0.176 nan 8.280 nan 0.000 0.528 100 I N 0.867 121.564 120.570 0.212 0.000 2.208 100 I HA -0.266 3.904 4.170 0.000 0.000 0.245 100 I C 2.368 178.690 176.117 0.342 0.000 1.097 100 I CA 1.061 62.522 61.300 0.269 0.000 1.363 100 I CB -0.301 37.828 38.000 0.214 0.000 1.051 100 I HN 0.091 nan 8.210 nan 0.000 0.413 101 L N 0.171 121.527 121.223 0.222 0.000 2.083 101 L HA -0.207 4.133 4.340 0.000 0.000 0.209 101 L C 2.789 179.752 176.870 0.156 0.000 1.083 101 L CA 1.187 56.125 54.840 0.164 0.000 0.752 101 L CB -0.602 41.500 42.059 0.071 0.000 0.899 101 L HN 0.228 nan 8.230 nan 0.000 0.433 102 R N -0.289 120.308 120.500 0.161 0.000 2.096 102 R HA -0.272 4.068 4.340 0.000 0.000 0.240 102 R C 2.278 178.714 176.300 0.227 0.000 1.139 102 R CA 2.422 58.616 56.100 0.157 0.000 0.952 102 R CB -0.534 29.858 30.300 0.153 0.000 0.854 102 R HN 0.466 nan 8.270 nan 0.000 0.436 103 W N 0.897 122.235 121.300 0.063 0.000 2.418 103 W HA -0.031 4.629 4.660 0.000 0.000 0.292 103 W C 1.653 178.258 176.519 0.144 0.000 1.213 103 W CA 0.954 58.341 57.345 0.070 0.000 1.283 103 W CB -0.133 29.344 29.460 0.028 0.000 1.119 103 W HN 0.035 nan 8.180 nan 0.000 0.542 104 I N 0.634 121.326 120.570 0.203 0.000 2.252 104 I HA -0.278 3.892 4.170 0.000 0.000 0.245 104 I C 2.263 178.403 176.117 0.039 0.000 1.102 104 I CA 1.938 63.302 61.300 0.108 0.000 1.385 104 I CB -0.635 37.514 38.000 0.248 0.000 1.064 104 I HN -0.042 nan 8.210 nan 0.000 0.414 105 D N 0.327 120.767 120.400 0.066 0.000 2.144 105 D HA -0.272 4.368 4.640 0.000 0.000 0.199 105 D C 2.064 178.353 176.300 -0.017 0.000 0.984 105 D CA 1.497 55.514 54.000 0.028 0.000 0.834 105 D CB -0.157 40.666 40.800 0.038 0.000 0.955 105 D HN 0.391 nan 8.370 nan 0.000 0.465 106 Y N 0.124 120.357 120.300 -0.111 0.000 2.109 106 Y HA -0.170 4.380 4.550 0.000 0.000 0.285 106 Y C 2.310 178.045 175.900 -0.275 0.000 1.131 106 Y CA 1.723 59.745 58.100 -0.131 0.000 1.121 106 Y CB -0.155 38.268 38.460 -0.060 0.000 0.987 106 Y HN -0.101 nan 8.280 nan 0.000 0.495 107 M N 0.675 120.095 119.600 -0.299 0.000 2.175 107 M HA -0.216 4.264 4.480 0.000 0.000 0.264 107 M C 2.243 178.060 176.300 -0.804 0.000 1.063 107 M CA 1.959 56.803 55.300 -0.760 0.000 1.119 107 M CB -1.361 30.238 32.600 -1.670 0.000 1.377 107 M HN 0.596 nan 8.290 nan 0.000 0.415 108 Q N -0.383 119.115 119.800 -0.502 0.000 2.224 108 Q HA -0.156 4.184 4.340 0.000 0.000 0.203 108 Q C 1.300 177.217 176.000 -0.137 0.000 0.970 108 Q CA 1.681 57.412 55.803 -0.120 0.000 0.865 108 Q CB -0.399 28.435 28.738 0.159 0.000 0.922 108 Q HN 0.415 nan 8.270 nan 0.000 0.445 109 N N 0.613 119.193 118.700 -0.200 0.000 2.250 109 N HA -0.040 4.700 4.740 0.000 0.000 0.181 109 N C 1.537 176.908 175.510 -0.232 0.000 1.017 109 N CA 0.794 53.729 53.050 -0.191 0.000 0.866 109 N CB -0.046 38.321 38.487 -0.200 0.000 0.985 109 N HN 0.232 nan 8.380 nan 0.000 0.429 110 L N 0.421 121.441 121.223 -0.338 0.000 2.017 110 L HA 0.040 4.380 4.340 0.000 0.000 0.208 110 L C 1.195 177.964 176.870 -0.168 0.000 1.073 110 L CA 1.603 56.268 54.840 -0.291 0.000 0.745 110 L CB -0.245 41.613 42.059 -0.334 0.000 0.894 110 L HN 0.145 nan 8.230 nan 0.000 0.432 111 L N -0.449 120.668 121.223 -0.175 0.000 2.612 111 L HA 0.104 4.444 4.340 0.000 0.000 0.230 111 L C 0.405 177.245 176.870 -0.049 0.000 1.140 111 L CA 0.058 54.845 54.840 -0.088 0.000 0.896 111 L CB -0.599 41.408 42.059 -0.087 0.000 1.065 111 L HN 0.322 nan 8.230 nan 0.000 0.447 112 E N 0.015 120.173 120.200 -0.069 0.000 2.297 112 E HA -0.177 4.173 4.350 0.000 0.000 0.228 112 E C -0.184 176.411 176.600 -0.008 0.000 1.213 112 E CA -0.147 56.227 56.400 -0.042 0.000 0.712 112 E CB -1.204 28.473 29.700 -0.038 0.000 1.202 112 E HN 0.158 nan 8.360 nan 0.000 0.376 113 V N 1.271 121.192 119.914 0.012 0.000 2.673 113 V HA -0.039 4.081 4.120 0.000 0.000 0.303 113 V C 1.163 177.271 176.094 0.023 0.000 1.046 113 V CA 0.532 62.860 62.300 0.047 0.000 1.126 113 V CB 1.637 33.524 31.823 0.106 0.000 0.934 113 V HN 0.374 nan 8.190 nan 0.000 0.487 114 S N 3.719 119.431 115.700 0.020 0.000 2.599 114 S HA -0.079 4.391 4.470 0.000 0.000 0.303 114 S C 1.620 176.226 174.600 0.010 0.000 1.267 114 S CA 0.390 58.597 58.200 0.011 0.000 1.055 114 S CB 0.442 63.648 63.200 0.010 0.000 0.790 114 S HN 0.916 nan 8.310 nan 0.000 0.500 115 S N 2.562 118.265 115.700 0.005 0.000 2.374 115 S HA -0.157 4.313 4.470 0.000 0.000 0.227 115 S C 2.278 176.883 174.600 0.008 0.000 1.037 115 S CA 1.966 60.168 58.200 0.005 0.000 1.024 115 S CB -0.565 62.636 63.200 0.001 0.000 0.861 115 S HN 1.015 nan 8.310 nan 0.000 0.456 116 T N -0.349 114.209 114.554 0.007 0.000 2.951 116 T HA -0.028 4.322 4.350 0.000 0.000 0.268 116 T C 1.043 175.748 174.700 0.008 0.000 1.073 116 T CA 1.156 63.261 62.100 0.007 0.000 1.134 116 T CB -0.244 68.627 68.868 0.006 0.000 0.884 116 T HN 0.221 nan 8.240 nan 0.000 0.479 117 D N 0.978 121.383 120.400 0.008 0.000 2.348 117 D HA 0.135 4.775 4.640 0.000 0.000 0.211 117 D C 0.641 176.946 176.300 0.008 0.000 0.998 117 D CA 0.310 54.312 54.000 0.004 0.000 0.873 117 D CB 0.114 40.916 40.800 0.003 0.000 0.925 117 D HN 0.506 nan 8.370 nan 0.000 0.524 118 K N 0.883 121.295 120.400 0.020 0.000 2.355 118 K HA 0.102 4.422 4.320 0.000 0.000 0.270 118 K C -0.011 176.606 176.600 0.028 0.000 1.003 118 K CA -0.652 55.654 56.287 0.032 0.000 0.957 118 K CB 1.032 33.548 32.500 0.028 0.000 0.939 118 K HN -0.080 nan 8.250 nan 0.000 0.482 119 L N 2.773 124.018 121.223 0.037 0.000 2.360 119 L HA 0.080 4.420 4.340 0.000 0.000 0.276 119 L C 0.054 176.948 176.870 0.040 0.000 1.121 119 L CA 0.631 55.497 54.840 0.044 0.000 0.845 119 L CB 0.033 42.126 42.059 0.056 0.000 1.143 119 L HN 0.742 nan 8.230 nan 0.000 0.452 120 E N 5.267 125.497 120.200 0.050 0.000 2.415 120 E HA 0.154 4.504 4.350 0.000 0.000 0.260 120 E C -0.333 176.273 176.600 0.009 0.000 1.016 120 E CA 0.036 56.460 56.400 0.041 0.000 0.924 120 E CB -0.152 29.590 29.700 0.070 0.000 0.961 120 E HN 0.595 nan 8.360 nan 0.000 0.459 121 I N 3.053 123.598 120.570 -0.042 0.000 2.282 121 I HA 0.366 4.536 4.170 0.000 0.000 0.290 121 I C 0.857 176.888 176.117 -0.144 0.000 1.090 121 I CA 0.593 61.810 61.300 -0.139 0.000 1.231 121 I CB 0.589 38.532 38.000 -0.095 0.000 1.434 121 I HN 0.774 nan 8.210 nan 0.000 0.487 122 N N 0.000 118.575 118.700 -0.209 0.000 1.763 122 N HA 0.000 4.740 4.740 0.000 0.000 0.220 122 N CA 0.000 53.026 53.050 -0.041 0.000 0.885 122 N CB 0.000 38.580 38.487 0.154 0.000 1.341 122 N HN 0.000 nan 8.380 nan 0.000 0.667