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 3dl1_1_A DATA FIRST_RESID 17 DATA SEQUENCE EXPWEQALAI PVLAHLSSTE QHKLTQXAAR FLQQKRLVAL QGLELTPLHQ DATA SEQUENCE ARIAXLFCLP VLELGIEWLD GFHEVLIYPA PFXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXQQG PVVLNWLDIQ DSFDASGFNL VVHEVAHKLD TRXXDRASGV DATA SEQUENCE PLIPLREVAG WEHDLHAAXN NIQDEIDLVG ESAASIDAYA ATDPAECFAV DATA SEQUENCE LSEYFFSAPE LFAPRFPALW QRFCHFYRQD PLARRRE 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 17 E HA 0.000 nan 4.350 nan 0.000 0.291 17 E C 0.000 176.529 176.600 -0.118 0.000 1.382 17 E CA 0.000 56.383 56.400 -0.028 0.000 0.976 17 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 20 W N 1.194 122.472 121.300 -0.037 0.000 2.358 20 W HA -0.090 4.570 4.660 -0.000 0.000 0.303 20 W C 2.253 178.738 176.519 -0.058 0.000 1.208 20 W CA 1.542 58.860 57.345 -0.046 0.000 1.274 20 W CB 0.007 29.434 29.460 -0.054 0.000 1.138 20 W HN 0.420 nan 8.180 nan 0.000 0.515 21 E N 0.459 120.754 120.200 0.158 0.000 2.077 21 E HA -0.306 4.045 4.350 0.001 0.000 0.193 21 E C 2.185 178.803 176.600 0.031 0.000 0.989 21 E CA 1.431 57.872 56.400 0.069 0.000 0.800 21 E CB -0.287 29.437 29.700 0.040 0.000 0.746 21 E HN 0.344 nan 8.360 nan 0.000 0.452 22 Q N -0.262 119.541 119.800 0.005 0.000 2.123 22 Q HA -0.129 4.211 4.340 0.001 0.000 0.199 22 Q C 2.052 178.030 176.000 -0.036 0.000 0.966 22 Q CA 1.062 56.851 55.803 -0.023 0.000 0.845 22 Q CB -0.095 28.618 28.738 -0.041 0.000 0.907 22 Q HN 0.340 nan 8.270 nan 0.000 0.439 23 A N 0.943 123.745 122.820 -0.031 0.000 1.908 23 A HA -0.188 4.133 4.320 0.001 0.000 0.218 23 A C 2.001 179.565 177.584 -0.033 0.000 1.181 23 A CA 1.216 53.228 52.037 -0.041 0.000 0.627 23 A CB -0.759 18.246 19.000 0.009 0.000 0.818 23 A HN 0.448 nan 8.150 nan 0.000 0.445 24 L N -0.717 120.518 121.223 0.019 0.000 2.265 24 L HA -0.115 4.225 4.340 0.001 0.000 0.215 24 L C 1.992 178.845 176.870 -0.029 0.000 1.117 24 L CA 0.562 55.406 54.840 0.007 0.000 0.782 24 L CB -0.397 41.677 42.059 0.025 0.000 0.914 24 L HN 0.395 nan 8.230 nan 0.000 0.441 25 A N 1.423 124.220 122.820 -0.040 0.000 3.051 25 A HA 0.372 4.692 4.320 0.001 0.000 0.257 25 A C 0.282 177.829 177.584 -0.061 0.000 1.785 25 A CA -0.152 51.859 52.037 -0.044 0.000 1.420 25 A CB -1.308 17.674 19.000 -0.031 0.000 1.063 25 A HN 0.403 nan 8.150 nan 0.000 0.630 26 I N -4.117 116.412 120.570 -0.069 0.000 2.689 26 I HA 0.541 4.712 4.170 0.001 0.000 0.299 26 I C -2.466 173.641 176.117 -0.016 0.000 1.059 26 I CA -2.867 58.400 61.300 -0.056 0.000 1.055 26 I CB 1.871 39.788 38.000 -0.138 0.000 1.243 26 I HN -0.071 nan 8.210 nan 0.000 0.425 27 P HA -0.175 nan 4.420 nan 0.000 0.216 27 P C 1.739 179.060 177.300 0.035 0.000 1.153 27 P CA 0.977 64.085 63.100 0.013 0.000 0.858 27 P CB 0.232 31.958 31.700 0.044 0.000 0.789 28 V N -0.901 119.062 119.914 0.082 0.000 2.720 28 V HA -0.133 3.988 4.120 0.001 0.000 0.256 28 V C 1.556 177.705 176.094 0.091 0.000 1.082 28 V CA 1.608 63.974 62.300 0.109 0.000 1.101 28 V CB -0.791 31.114 31.823 0.136 0.000 0.693 28 V HN 0.048 nan 8.190 nan 0.000 0.479 29 L N -0.535 120.713 121.223 0.042 0.000 2.857 29 L HA 0.381 4.721 4.340 0.001 0.000 0.249 29 L C 2.152 179.015 176.870 -0.012 0.000 1.172 29 L CA 0.547 55.404 54.840 0.029 0.000 0.980 29 L CB -0.200 41.867 42.059 0.014 0.000 1.299 29 L HN 0.283 nan 8.230 nan 0.000 0.535 30 A N -0.904 121.863 122.820 -0.088 0.000 2.067 30 A HA -0.098 4.223 4.320 0.001 0.000 0.217 30 A C 1.676 179.076 177.584 -0.307 0.000 1.156 30 A CA 0.951 52.853 52.037 -0.226 0.000 0.683 30 A CB -0.369 18.424 19.000 -0.345 0.000 0.808 30 A HN 0.408 nan 8.150 nan 0.000 0.455 31 H N -0.773 118.314 119.070 0.030 0.000 2.549 31 H HA 0.315 4.872 4.556 0.001 0.000 0.279 31 H C -0.054 175.292 175.328 0.029 0.000 1.018 31 H CA -0.239 55.824 56.048 0.025 0.000 1.175 31 H CB -0.069 29.704 29.762 0.019 0.000 1.485 31 H HN 0.316 nan 8.280 nan 0.000 0.543 32 L N 2.318 123.604 121.223 0.105 0.000 2.416 32 L HA 0.030 4.370 4.340 0.001 0.000 0.272 32 L C 1.129 178.042 176.870 0.071 0.000 1.161 32 L CA -0.235 54.657 54.840 0.085 0.000 0.845 32 L CB 0.663 42.762 42.059 0.066 0.000 1.119 32 L HN 0.178 nan 8.230 nan 0.000 0.464 33 S N 0.814 116.553 115.700 0.065 0.000 2.589 33 S HA 0.038 4.509 4.470 0.001 0.000 0.265 33 S C 1.272 175.908 174.600 0.060 0.000 1.342 33 S CA -0.228 58.005 58.200 0.054 0.000 1.005 33 S CB 1.226 64.451 63.200 0.041 0.000 0.909 33 S HN 0.731 nan 8.310 nan 0.000 0.555 34 S N 0.991 116.724 115.700 0.056 0.000 2.370 34 S HA -0.186 4.285 4.470 0.001 0.000 0.226 34 S C 1.967 176.624 174.600 0.096 0.000 1.033 34 S CA 1.530 59.781 58.200 0.085 0.000 1.011 34 S CB -1.959 61.271 63.200 0.050 0.000 0.852 34 S HN 1.005 nan 8.310 nan 0.000 0.457 35 T N 0.917 115.482 114.554 0.017 0.000 2.821 35 T HA -0.029 4.321 4.350 0.001 0.000 0.267 35 T C 1.651 176.384 174.700 0.055 0.000 1.046 35 T CA 1.287 63.384 62.100 -0.004 0.000 1.139 35 T CB -0.556 68.293 68.868 -0.032 0.000 0.871 35 T HN 0.547 nan 8.240 nan 0.000 0.454 36 E N 1.345 121.578 120.200 0.055 0.000 2.077 36 E HA -0.147 4.204 4.350 0.001 0.000 0.193 36 E C 2.600 179.236 176.600 0.059 0.000 0.989 36 E CA 1.130 57.562 56.400 0.054 0.000 0.800 36 E CB -0.199 29.534 29.700 0.054 0.000 0.746 36 E HN 0.639 nan 8.360 nan 0.000 0.452 37 Q N -0.283 119.565 119.800 0.079 0.000 2.050 37 Q HA -0.195 4.146 4.340 0.001 0.000 0.202 37 Q C 2.007 178.026 176.000 0.032 0.000 0.980 37 Q CA 1.449 57.286 55.803 0.057 0.000 0.840 37 Q CB -0.173 28.607 28.738 0.069 0.000 0.898 37 Q HN 0.386 nan 8.270 nan 0.000 0.424 38 H N 0.351 119.401 119.070 -0.034 0.000 2.353 38 H HA -0.088 4.468 4.556 0.001 0.000 0.300 38 H C 1.944 177.222 175.328 -0.083 0.000 1.090 38 H CA 1.605 57.617 56.048 -0.059 0.000 1.327 38 H CB 0.082 29.820 29.762 -0.041 0.000 1.383 38 H HN 0.083 nan 8.280 nan 0.000 0.508 39 K N 0.110 120.552 120.400 0.071 0.000 2.057 39 K HA -0.117 4.203 4.320 0.001 0.000 0.206 39 K C 2.028 178.608 176.600 -0.035 0.000 1.050 39 K CA 0.945 57.239 56.287 0.012 0.000 0.935 39 K CB -0.159 32.354 32.500 0.021 0.000 0.715 39 K HN 0.140 nan 8.250 nan 0.000 0.439 40 L N 1.311 122.515 121.223 -0.032 0.000 2.017 40 L HA -0.145 4.196 4.340 0.001 0.000 0.208 40 L C 2.003 178.794 176.870 -0.133 0.000 1.073 40 L CA 1.977 56.787 54.840 -0.050 0.000 0.745 40 L CB -0.808 41.240 42.059 -0.019 0.000 0.894 40 L HN 0.182 nan 8.230 nan 0.000 0.432 41 T N -0.430 114.000 114.554 -0.207 0.000 2.699 41 T HA -0.204 4.146 4.350 0.001 0.000 0.268 41 T C 1.070 175.384 174.700 -0.643 0.000 1.036 41 T CA 1.097 62.903 62.100 -0.490 0.000 1.147 41 T CB -0.254 68.322 68.868 -0.486 0.000 0.862 41 T HN 0.458 nan 8.240 nan 0.000 0.446 45 A N 0.740 123.485 122.820 -0.126 0.000 1.902 45 A HA -0.099 4.221 4.320 0.001 0.000 0.217 45 A C 2.045 179.711 177.584 0.136 0.000 1.181 45 A CA 1.898 53.984 52.037 0.082 0.000 0.623 45 A CB -0.512 18.395 19.000 -0.155 0.000 0.818 45 A HN 0.514 nan 8.150 nan 0.000 0.443 46 R N -2.007 118.535 120.500 0.070 0.000 2.081 46 R HA -0.100 4.241 4.340 0.001 0.000 0.235 46 R C 1.987 178.356 176.300 0.116 0.000 1.131 46 R CA 1.536 57.680 56.100 0.073 0.000 0.960 46 R CB -0.518 29.806 30.300 0.041 0.000 0.856 46 R HN 0.585 nan 8.270 nan 0.000 0.436 47 F N 1.527 121.491 119.950 0.023 0.000 2.065 47 F HA -0.236 4.291 4.527 0.000 0.000 0.298 47 F C 1.794 177.615 175.800 0.035 0.000 1.112 47 F CA 1.633 59.644 58.000 0.019 0.000 1.212 47 F CB -0.230 38.808 39.000 0.063 0.000 0.975 47 F HN -0.067 nan 8.300 nan 0.000 0.476 48 L N -0.318 121.129 121.223 0.373 0.000 2.275 48 L HA -0.187 4.154 4.340 0.001 0.000 0.215 48 L C 2.354 179.281 176.870 0.096 0.000 1.119 48 L CA 0.999 55.992 54.840 0.254 0.000 0.790 48 L CB -0.682 41.572 42.059 0.326 0.000 0.919 48 L HN 0.295 nan 8.230 nan 0.000 0.443 49 Q N -0.535 119.308 119.800 0.073 0.000 2.172 49 Q HA -0.173 4.167 4.340 0.001 0.000 0.200 49 Q C 1.945 177.922 176.000 -0.039 0.000 0.964 49 Q CA 1.129 56.947 55.803 0.025 0.000 0.855 49 Q CB 0.129 28.884 28.738 0.029 0.000 0.918 49 Q HN 0.586 nan 8.270 nan 0.000 0.444 50 Q N -0.517 119.219 119.800 -0.107 0.000 2.391 50 Q HA 0.120 4.460 4.340 0.001 0.000 0.211 50 Q C -0.131 175.721 176.000 -0.246 0.000 0.908 50 Q CA 0.434 56.137 55.803 -0.167 0.000 0.920 50 Q CB 0.773 29.393 28.738 -0.196 0.000 1.056 50 Q HN 0.019 nan 8.270 nan 0.000 0.523 51 K N 0.485 120.674 120.400 -0.350 0.000 2.385 51 K HA 0.499 4.819 4.320 0.001 0.000 0.248 51 K C -0.819 175.662 176.600 -0.197 0.000 0.955 51 K CA -0.708 55.341 56.287 -0.397 0.000 0.816 51 K CB 2.361 34.304 32.500 -0.929 0.000 1.250 51 K HN -0.123 nan 8.250 nan 0.000 0.434 52 R N 1.630 122.079 120.500 -0.085 0.000 2.407 52 R HA 0.401 4.741 4.340 0.001 0.000 0.303 52 R C -0.544 175.792 176.300 0.060 0.000 0.981 52 R CA -0.677 55.425 56.100 0.002 0.000 0.905 52 R CB 0.857 31.166 30.300 0.014 0.000 1.099 52 R HN 0.376 nan 8.270 nan 0.000 0.459 53 L N 3.830 125.116 121.223 0.104 0.000 2.260 53 L HA 0.341 4.682 4.340 0.001 0.000 0.289 53 L C -0.460 176.458 176.870 0.080 0.000 1.057 53 L CA -0.779 54.145 54.840 0.139 0.000 0.811 53 L CB 1.370 43.542 42.059 0.189 0.000 1.184 53 L HN 0.279 nan 8.230 nan 0.000 0.429 54 V N 3.330 123.283 119.914 0.066 0.000 2.294 54 V HA 0.414 4.534 4.120 0.001 0.000 0.272 54 V C 0.625 176.711 176.094 -0.014 0.000 1.027 54 V CA -0.586 61.725 62.300 0.018 0.000 0.823 54 V CB 1.162 32.990 31.823 0.009 0.000 1.030 54 V HN 0.829 nan 8.190 nan 0.000 0.457 55 A N 6.862 129.666 122.820 -0.027 0.000 2.362 55 A HA 0.762 5.083 4.320 0.001 0.000 0.276 55 A C -0.337 177.192 177.584 -0.091 0.000 1.153 55 A CA -0.158 51.844 52.037 -0.059 0.000 0.813 55 A CB 0.185 19.146 19.000 -0.065 0.000 1.081 55 A HN 0.806 nan 8.150 nan 0.000 0.507 56 L N 1.485 122.621 121.223 -0.145 0.000 2.313 56 L HA 0.456 4.797 4.340 0.001 0.000 0.268 56 L C 0.505 177.326 176.870 -0.081 0.000 1.010 56 L CA -0.827 53.909 54.840 -0.174 0.000 0.814 56 L CB 1.163 42.961 42.059 -0.435 0.000 1.304 56 L HN 0.933 nan 8.230 nan 0.000 0.441 57 Q N 1.012 120.792 119.800 -0.035 0.000 2.475 57 Q HA -0.244 4.096 4.340 0.001 0.000 0.280 57 Q C 0.887 176.897 176.000 0.017 0.000 1.234 57 Q CA 0.577 56.395 55.803 0.026 0.000 0.873 57 Q CB -1.606 27.188 28.738 0.093 0.000 1.256 57 Q HN 1.165 nan 8.270 nan 0.000 0.475 58 G N -0.660 108.137 108.800 -0.005 0.000 2.179 58 G HA2 -0.335 3.626 3.960 0.001 0.000 0.260 58 G HA3 -0.335 3.626 3.960 0.001 0.000 0.260 58 G C 0.063 174.949 174.900 -0.023 0.000 0.977 58 G CA 0.148 45.243 45.100 -0.008 0.000 0.641 58 G HN 0.468 nan 8.290 nan 0.000 0.533 59 L N 1.460 122.662 121.223 -0.035 0.000 2.540 59 L HA 0.530 4.870 4.340 0.001 0.000 0.276 59 L C 0.279 177.088 176.870 -0.101 0.000 1.212 59 L CA 0.381 55.176 54.840 -0.075 0.000 0.893 59 L CB 0.346 42.356 42.059 -0.082 0.000 1.138 59 L HN 0.315 nan 8.230 nan 0.000 0.491 60 E N 5.687 125.812 120.200 -0.125 0.000 2.145 60 E HA 0.446 4.797 4.350 0.001 0.000 0.270 60 E C -1.187 175.320 176.600 -0.154 0.000 0.906 60 E CA -0.471 55.864 56.400 -0.109 0.000 0.761 60 E CB 1.498 31.159 29.700 -0.066 0.000 1.116 60 E HN 0.553 nan 8.360 nan 0.000 0.408 61 L N 3.130 124.280 121.223 -0.122 0.000 2.296 61 L HA 0.345 4.686 4.340 0.001 0.000 0.286 61 L C 0.661 177.504 176.870 -0.045 0.000 1.023 61 L CA -0.767 54.044 54.840 -0.048 0.000 0.812 61 L CB 1.356 43.358 42.059 -0.095 0.000 1.223 61 L HN 0.608 nan 8.230 nan 0.000 0.421 62 T N -0.362 114.087 114.554 -0.176 0.000 2.766 62 T HA 0.205 4.555 4.350 0.001 0.000 0.295 62 T C -1.854 172.705 174.700 -0.235 0.000 1.024 62 T CA -1.501 60.411 62.100 -0.313 0.000 1.018 62 T CB 0.916 69.459 68.868 -0.541 0.000 1.002 62 T HN 0.317 nan 8.240 nan 0.000 0.532 63 P HA -0.086 nan 4.420 nan 0.000 0.216 63 P C 1.630 178.794 177.300 -0.226 0.000 1.150 63 P CA 0.437 63.419 63.100 -0.195 0.000 0.843 63 P CB -0.071 31.509 31.700 -0.200 0.000 0.787 64 L N -1.264 119.811 121.223 -0.247 0.000 2.056 64 L HA -0.175 4.166 4.340 0.001 0.000 0.207 64 L C 2.234 179.080 176.870 -0.039 0.000 1.078 64 L CA 1.935 56.660 54.840 -0.192 0.000 0.749 64 L CB -1.261 40.688 42.059 -0.183 0.000 0.901 64 L HN 0.085 nan 8.230 nan 0.000 0.433 65 H N -1.317 117.762 119.070 0.015 0.000 2.321 65 H HA -0.151 4.405 4.556 0.001 0.000 0.300 65 H C 2.207 177.621 175.328 0.143 0.000 1.087 65 H CA 1.450 57.586 56.048 0.147 0.000 1.319 65 H CB 0.016 29.762 29.762 -0.027 0.000 1.379 65 H HN 0.478 nan 8.280 nan 0.000 0.501 66 Q N 0.526 120.429 119.800 0.171 0.000 2.061 66 Q HA -0.179 4.161 4.340 0.001 0.000 0.204 66 Q C 2.743 178.814 176.000 0.118 0.000 0.984 66 Q CA 1.144 57.029 55.803 0.137 0.000 0.846 66 Q CB -0.184 28.585 28.738 0.051 0.000 0.902 66 Q HN 0.483 nan 8.270 nan 0.000 0.421 67 A N 1.331 124.128 122.820 -0.038 0.000 1.908 67 A HA -0.236 4.084 4.320 0.001 0.000 0.218 67 A C 2.036 179.701 177.584 0.135 0.000 1.181 67 A CA 1.589 53.574 52.037 -0.087 0.000 0.627 67 A CB -0.464 18.231 19.000 -0.508 0.000 0.818 67 A HN 0.230 nan 8.150 nan 0.000 0.445 68 R N -0.788 119.769 120.500 0.096 0.000 2.075 68 R HA -0.001 4.340 4.340 0.001 0.000 0.232 68 R C 2.035 178.465 176.300 0.217 0.000 1.126 68 R CA 1.430 57.580 56.100 0.083 0.000 0.963 68 R CB -0.468 29.754 30.300 -0.130 0.000 0.858 68 R HN 0.588 nan 8.270 nan 0.000 0.435 69 I N 1.243 122.004 120.570 0.318 0.000 2.127 69 I HA -0.233 3.937 4.170 0.001 0.000 0.241 69 I C 1.589 177.858 176.117 0.253 0.000 1.075 69 I CA 0.786 62.292 61.300 0.344 0.000 1.334 69 I CB -0.567 37.685 38.000 0.421 0.000 1.040 69 I HN 0.151 nan 8.210 nan 0.000 0.405 73 F N -0.081 119.773 119.950 -0.159 0.000 2.186 73 F HA -0.171 4.356 4.527 0.001 0.000 0.299 73 F C 2.372 178.122 175.800 -0.082 0.000 1.090 73 F CA 2.086 60.002 58.000 -0.139 0.000 1.307 73 F CB -0.314 38.452 39.000 -0.390 0.000 1.019 73 F HN 0.163 nan 8.300 nan 0.000 0.489 74 C N -0.975 118.349 119.300 0.040 0.000 2.495 74 C HA 0.024 4.484 4.460 0.001 0.000 0.275 74 C C 2.671 177.642 174.990 -0.032 0.000 1.392 74 C CA -0.275 58.769 59.018 0.044 0.000 1.766 74 C CB -1.096 26.660 27.740 0.027 0.000 1.933 74 C HN 0.438 nan 8.230 nan 0.000 0.519 75 L N 2.812 123.963 121.223 -0.120 0.000 1.990 75 L HA -0.080 4.260 4.340 0.001 0.000 0.213 75 L C -0.748 175.875 176.870 -0.411 0.000 1.072 75 L CA 2.565 57.261 54.840 -0.239 0.000 0.755 75 L CB -1.670 40.208 42.059 -0.302 0.000 0.889 75 L HN 0.136 nan 8.230 nan 0.000 0.432 76 P HA -0.073 nan 4.420 nan 0.000 0.223 76 P C 1.211 178.540 177.300 0.047 0.000 1.151 76 P CA 1.478 64.306 63.100 -0.452 0.000 0.787 76 P CB -0.171 31.378 31.700 -0.252 0.000 0.788 77 V N -4.390 115.537 119.914 0.023 0.000 3.376 77 V HA 0.188 4.309 4.120 0.001 0.000 0.313 77 V C 1.682 177.764 176.094 -0.019 0.000 1.393 77 V CA -0.100 62.202 62.300 0.004 0.000 1.125 77 V CB -1.006 30.880 31.823 0.104 0.000 1.037 77 V HN -0.103 nan 8.190 nan 0.000 0.440 78 L N 1.184 122.404 121.223 -0.005 0.000 2.081 78 L HA -0.054 4.287 4.340 0.001 0.000 0.212 78 L C 2.228 179.093 176.870 -0.007 0.000 1.080 78 L CA 2.108 56.950 54.840 0.004 0.000 0.754 78 L CB -0.445 41.627 42.059 0.021 0.000 0.893 78 L HN 0.409 nan 8.230 nan 0.000 0.433 79 E N -1.485 118.699 120.200 -0.027 0.000 2.498 79 E HA 0.131 4.481 4.350 0.001 0.000 0.203 79 E C 2.087 178.590 176.600 -0.162 0.000 1.013 79 E CA 0.207 56.571 56.400 -0.060 0.000 0.927 79 E CB 0.318 29.999 29.700 -0.031 0.000 1.012 79 E HN 0.488 nan 8.360 nan 0.000 0.482 80 L N -0.392 120.665 121.223 -0.277 0.000 2.253 80 L HA 0.239 4.579 4.340 0.001 0.000 0.205 80 L C 0.978 177.693 176.870 -0.258 0.000 1.078 80 L CA 0.685 55.182 54.840 -0.571 0.000 0.805 80 L CB 0.173 41.504 42.059 -1.213 0.000 0.963 80 L HN 0.113 nan 8.230 nan 0.000 0.459 81 G N -0.429 108.332 108.800 -0.064 0.000 2.592 81 G HA2 -0.151 3.810 3.960 0.001 0.000 0.685 81 G HA3 -0.151 3.810 3.960 0.001 0.000 0.685 81 G C -0.062 174.967 174.900 0.214 0.000 1.278 81 G CA -0.335 44.839 45.100 0.123 0.000 0.822 81 G HN 0.019 nan 8.290 nan 0.000 0.652 82 I N 0.429 121.094 120.570 0.160 0.000 2.567 82 I HA -0.100 4.070 4.170 0.001 0.000 0.257 82 I C 2.308 178.511 176.117 0.144 0.000 1.184 82 I CA 1.979 63.373 61.300 0.157 0.000 1.451 82 I CB 0.050 38.113 38.000 0.106 0.000 1.089 82 I HN 0.723 nan 8.210 nan 0.000 0.441 83 E N -0.054 120.235 120.200 0.149 0.000 2.265 83 E HA -0.245 4.105 4.350 0.001 0.000 0.196 83 E C 1.397 178.034 176.600 0.063 0.000 0.996 83 E CA 1.182 57.617 56.400 0.058 0.000 0.832 83 E CB -0.505 29.204 29.700 0.016 0.000 0.756 83 E HN 0.571 nan 8.360 nan 0.000 0.491 84 W N 0.415 121.726 121.300 0.018 0.000 2.611 84 W HA 0.072 4.732 4.660 0.000 0.000 0.251 84 W C 0.842 177.421 176.519 0.099 0.000 1.265 84 W CA 0.521 57.901 57.345 0.057 0.000 1.295 84 W CB -0.112 29.395 29.460 0.079 0.000 1.129 84 W HN 0.047 nan 8.180 nan 0.000 0.630 85 L N 1.073 122.435 121.223 0.232 0.000 2.741 85 L HA 0.079 4.419 4.340 0.001 0.000 0.237 85 L C 1.565 178.280 176.870 -0.259 0.000 1.178 85 L CA 0.104 55.010 54.840 0.109 0.000 0.973 85 L CB -0.464 41.667 42.059 0.120 0.000 1.255 85 L HN -0.052 nan 8.230 nan 0.000 0.498 86 D N -0.214 120.090 120.400 -0.160 0.000 2.363 86 D HA -0.095 4.545 4.640 0.001 0.000 0.226 86 D C 1.661 177.825 176.300 -0.228 0.000 1.020 86 D CA 0.509 54.352 54.000 -0.261 0.000 0.892 86 D CB -0.034 40.650 40.800 -0.192 0.000 0.900 86 D HN 0.150 nan 8.370 nan 0.000 0.531 87 G N -0.335 108.431 108.800 -0.057 0.000 3.155 87 G HA2 0.296 4.257 3.960 0.001 0.000 0.213 87 G HA3 0.296 4.257 3.960 0.001 0.000 0.213 87 G C -0.161 174.882 174.900 0.238 0.000 1.196 87 G CA -0.087 45.061 45.100 0.080 0.000 0.846 87 G HN 0.397 nan 8.290 nan 0.000 0.516 88 F N -4.034 115.868 119.950 -0.079 0.000 2.678 88 F HA 0.606 5.133 4.527 0.001 0.000 0.308 88 F C -0.118 175.573 175.800 -0.180 0.000 1.118 88 F CA -1.606 56.381 58.000 -0.022 0.000 0.959 88 F CB 0.815 39.862 39.000 0.079 0.000 1.305 88 F HN -0.052 nan 8.300 nan 0.000 0.443 89 H N -0.692 118.397 119.070 0.031 0.000 2.729 89 H HA 0.436 4.992 4.556 0.000 0.000 0.263 89 H C -0.764 174.533 175.328 -0.050 0.000 0.961 89 H CA 0.271 56.261 56.048 -0.096 0.000 1.217 89 H CB 0.493 30.227 29.762 -0.047 0.000 1.447 89 H HN 0.643 nan 8.280 nan 0.000 0.496 90 E N -0.150 120.204 120.200 0.255 0.000 2.393 90 E HA 0.545 4.896 4.350 0.001 0.000 0.273 90 E C -1.303 175.450 176.600 0.254 0.000 0.918 90 E CA -0.896 55.613 56.400 0.181 0.000 0.773 90 E CB 3.251 33.029 29.700 0.131 0.000 1.275 90 E HN -0.156 nan 8.360 nan 0.000 0.451 91 V N 2.077 122.103 119.914 0.187 0.000 2.444 91 V HA 0.388 4.509 4.120 0.001 0.000 0.294 91 V C -0.692 175.506 176.094 0.172 0.000 1.022 91 V CA -0.774 61.648 62.300 0.203 0.000 0.850 91 V CB 0.969 32.944 31.823 0.252 0.000 0.992 91 V HN 0.490 nan 8.190 nan 0.000 0.426 92 L N 6.070 127.397 121.223 0.173 0.000 2.275 92 L HA 0.603 4.944 4.340 0.001 0.000 0.288 92 L C -0.610 176.349 176.870 0.148 0.000 1.046 92 L CA -0.279 54.630 54.840 0.114 0.000 0.805 92 L CB 1.268 43.414 42.059 0.145 0.000 1.193 92 L HN 0.513 nan 8.230 nan 0.000 0.426 93 I N 3.348 123.946 120.570 0.046 0.000 2.420 93 I HA 0.282 4.453 4.170 0.001 0.000 0.282 93 I C -0.665 175.455 176.117 0.005 0.000 1.019 93 I CA -0.557 60.811 61.300 0.113 0.000 1.130 93 I CB 0.899 38.992 38.000 0.155 0.000 1.262 93 I HN 0.388 nan 8.210 nan 0.000 0.454 94 Y N 7.076 127.426 120.300 0.083 0.000 2.300 94 Y HA 0.225 4.776 4.550 0.001 0.000 0.328 94 Y C -1.369 174.559 175.900 0.047 0.000 1.270 94 Y CA -1.627 56.502 58.100 0.047 0.000 1.352 94 Y CB 0.195 38.636 38.460 -0.032 0.000 1.286 94 Y HN 0.395 nan 8.280 nan 0.000 0.536 95 P HA -0.056 nan 4.420 nan 0.000 0.217 95 P C -0.509 176.875 177.300 0.140 0.000 1.150 95 P CA 1.723 64.929 63.100 0.176 0.000 0.832 95 P CB 0.389 32.166 31.700 0.128 0.000 0.787 96 A N -2.322 120.526 122.820 0.046 0.000 2.594 96 A HA 0.667 4.988 4.320 0.001 0.000 0.291 96 A C -2.931 174.506 177.584 -0.245 0.000 1.105 96 A CA -1.778 50.222 52.037 -0.061 0.000 0.694 96 A CB 0.334 19.314 19.000 -0.033 0.000 1.291 96 A HN -0.221 nan 8.150 nan 0.000 0.410 97 P HA 0.446 nan 4.420 nan 0.000 0.272 97 P C -0.658 176.403 177.300 -0.398 0.000 1.230 97 P CA 0.034 62.902 63.100 -0.385 0.000 0.788 97 P CB 0.135 31.723 31.700 -0.187 0.000 0.949 125 Q N 0.492 120.373 119.800 0.136 0.000 2.282 125 Q HA 0.548 4.888 4.340 0.001 0.000 0.205 125 Q C 1.122 177.263 176.000 0.236 0.000 0.915 125 Q CA 0.816 56.733 55.803 0.191 0.000 0.949 125 Q CB -0.254 28.599 28.738 0.192 0.000 1.035 125 Q HN 1.714 nan 8.270 nan 0.000 0.484 126 G N 1.925 110.841 108.800 0.194 0.000 2.527 126 G HA2 0.464 4.424 3.960 0.001 0.000 0.248 126 G HA3 0.464 4.424 3.960 0.001 0.000 0.248 126 G C -2.377 172.649 174.900 0.211 0.000 1.231 126 G CA -0.887 44.319 45.100 0.175 0.000 0.838 126 G HN 0.302 nan 8.290 nan 0.000 0.570 127 P HA 0.111 nan 4.420 nan 0.000 0.269 127 P C 0.042 177.408 177.300 0.111 0.000 1.215 127 P CA -0.360 62.857 63.100 0.194 0.000 0.780 127 P CB 0.800 32.602 31.700 0.171 0.000 0.898 128 V N 2.944 122.856 119.914 -0.004 0.000 2.583 128 V HA 0.105 4.225 4.120 0.001 0.000 0.287 128 V C 0.554 176.738 176.094 0.151 0.000 1.051 128 V CA -0.158 62.131 62.300 -0.018 0.000 1.010 128 V CB 1.238 32.950 31.823 -0.186 0.000 0.988 128 V HN 0.228 nan 8.190 nan 0.000 0.478 129 V N 6.964 126.990 119.914 0.185 0.000 2.417 129 V HA 0.565 4.685 4.120 0.001 0.000 0.291 129 V C -0.079 176.158 176.094 0.239 0.000 1.024 129 V CA -0.325 62.137 62.300 0.270 0.000 0.861 129 V CB 1.435 33.454 31.823 0.327 0.000 0.985 129 V HN 0.642 nan 8.190 nan 0.000 0.436 130 L N 4.020 125.401 121.223 0.263 0.000 2.277 130 L HA 0.692 5.032 4.340 0.001 0.000 0.254 130 L C -0.718 176.263 176.870 0.186 0.000 1.044 130 L CA -0.888 54.065 54.840 0.187 0.000 0.842 130 L CB 2.667 44.849 42.059 0.205 0.000 1.422 130 L HN 0.850 nan 8.230 nan 0.000 0.422 131 N N -2.301 116.461 118.700 0.103 0.000 2.262 131 N HA 0.198 4.938 4.740 0.001 0.000 0.295 131 N C 0.049 175.643 175.510 0.139 0.000 1.161 131 N CA -1.027 52.087 53.050 0.106 0.000 0.767 131 N CB 1.217 39.673 38.487 -0.052 0.000 1.499 131 N HN 0.827 nan 8.380 nan 0.000 0.476 132 W N 1.857 123.138 121.300 -0.032 0.000 2.388 132 W HA -0.126 4.535 4.660 0.001 0.000 0.294 132 W C 0.938 177.390 176.519 -0.111 0.000 1.212 132 W CA 0.515 57.816 57.345 -0.072 0.000 1.271 132 W CB 0.016 29.434 29.460 -0.069 0.000 1.126 132 W HN 0.661 nan 8.180 nan 0.000 0.535 133 L N 1.720 122.816 121.223 -0.212 0.000 1.989 133 L HA -0.268 4.073 4.340 0.001 0.000 0.211 133 L C 1.991 178.648 176.870 -0.355 0.000 1.071 133 L CA 2.548 57.192 54.840 -0.327 0.000 0.749 133 L CB -1.072 40.880 42.059 -0.178 0.000 0.890 133 L HN -0.204 nan 8.230 nan 0.000 0.431 134 D N -0.630 119.652 120.400 -0.197 0.000 2.183 134 D HA -0.118 4.522 4.640 0.001 0.000 0.203 134 D C 2.342 178.575 176.300 -0.113 0.000 0.969 134 D CA 1.414 55.390 54.000 -0.040 0.000 0.842 134 D CB -0.078 40.819 40.800 0.162 0.000 0.957 134 D HN 0.437 nan 8.370 nan 0.000 0.484 135 I N 0.917 121.313 120.570 -0.291 0.000 2.226 135 I HA -0.292 3.879 4.170 0.001 0.000 0.245 135 I C 2.422 177.918 176.117 -1.035 0.000 1.100 135 I CA 1.094 62.123 61.300 -0.452 0.000 1.374 135 I CB -0.180 37.683 38.000 -0.229 0.000 1.057 135 I HN -0.039 nan 8.210 nan 0.000 0.413 136 Q N 0.413 119.461 119.800 -1.254 0.000 2.096 136 Q HA -0.259 4.081 4.340 0.001 0.000 0.204 136 Q C 1.791 177.323 176.000 -0.779 0.000 0.982 136 Q CA 1.844 56.854 55.803 -1.322 0.000 0.850 136 Q CB -0.205 27.920 28.738 -1.021 0.000 0.901 136 Q HN 0.445 nan 8.270 nan 0.000 0.422 137 D N 0.002 120.129 120.400 -0.455 0.000 2.182 137 D HA -0.094 4.546 4.640 0.001 0.000 0.201 137 D C 1.616 177.890 176.300 -0.043 0.000 0.986 137 D CA 0.964 54.854 54.000 -0.183 0.000 0.847 137 D CB -0.118 40.597 40.800 -0.142 0.000 0.942 137 D HN 0.043 nan 8.370 nan 0.000 0.467 138 S N -0.133 115.486 115.700 -0.135 0.000 2.595 138 S HA -0.062 4.408 4.470 0.001 0.000 0.235 138 S C 1.126 175.777 174.600 0.086 0.000 0.974 138 S CA 0.172 58.343 58.200 -0.049 0.000 0.942 138 S CB -0.159 62.952 63.200 -0.148 0.000 0.766 138 S HN 0.209 nan 8.310 nan 0.000 0.536 139 F N 1.629 121.581 119.950 0.003 0.000 2.473 139 F HA 0.215 4.743 4.527 0.001 0.000 0.294 139 F C 1.074 176.887 175.800 0.021 0.000 1.103 139 F CA -0.926 57.078 58.000 0.007 0.000 1.442 139 F CB -0.803 38.193 39.000 -0.006 0.000 1.097 139 F HN 0.056 nan 8.300 nan 0.000 0.547 140 D N 0.060 120.578 120.400 0.197 0.000 2.361 140 D HA 0.254 4.894 4.640 0.001 0.000 0.239 140 D C 0.585 176.959 176.300 0.124 0.000 1.200 140 D CA 0.183 54.259 54.000 0.127 0.000 0.915 140 D CB 0.774 41.625 40.800 0.084 0.000 1.170 140 D HN 0.050 nan 8.370 nan 0.000 0.444 141 A N 0.484 123.363 122.820 0.099 0.000 3.293 141 A HA 0.259 4.580 4.320 0.001 0.000 0.282 141 A C 0.927 178.557 177.584 0.076 0.000 1.394 141 A CA -0.369 51.729 52.037 0.100 0.000 1.118 141 A CB -0.435 18.626 19.000 0.102 0.000 1.133 141 A HN 0.364 nan 8.150 nan 0.000 0.627 142 S N -1.316 114.438 115.700 0.091 0.000 2.511 142 S HA 0.423 4.894 4.470 0.001 0.000 0.214 142 S C 1.393 176.040 174.600 0.080 0.000 0.997 142 S CA 0.755 58.998 58.200 0.072 0.000 0.908 142 S CB 0.208 63.457 63.200 0.080 0.000 0.803 142 S HN 1.850 nan 8.310 nan 0.000 0.504 143 G N 0.911 109.790 108.800 0.131 0.000 2.195 143 G HA2 -0.220 3.741 3.960 0.001 0.000 0.224 143 G HA3 -0.220 3.741 3.960 0.001 0.000 0.224 143 G C -0.203 174.918 174.900 0.368 0.000 0.990 143 G CA -0.050 45.163 45.100 0.188 0.000 0.639 143 G HN 0.625 nan 8.290 nan 0.000 0.514 144 F N 2.053 122.086 119.950 0.138 0.000 2.427 144 F HA 0.760 5.288 4.527 0.001 0.000 0.346 144 F C -0.448 175.392 175.800 0.066 0.000 1.120 144 F CA -1.277 56.783 58.000 0.100 0.000 1.033 144 F CB 1.445 40.463 39.000 0.029 0.000 1.126 144 F HN -0.012 nan 8.300 nan 0.000 0.462 145 N N 6.977 125.309 118.700 -0.612 0.000 2.629 145 N HA 0.072 4.812 4.740 0.001 0.000 0.277 145 N C -0.008 175.156 175.510 -0.577 0.000 1.188 145 N CA -0.290 52.475 53.050 -0.475 0.000 0.835 145 N CB 1.405 39.822 38.487 -0.117 0.000 1.420 145 N HN 0.807 nan 8.380 nan 0.000 0.542 146 L N 4.196 124.978 121.223 -0.734 0.000 2.046 146 L HA -0.033 4.307 4.340 0.001 0.000 0.208 146 L C 1.731 178.462 176.870 -0.233 0.000 1.077 146 L CA 1.833 56.398 54.840 -0.459 0.000 0.747 146 L CB -0.215 41.680 42.059 -0.273 0.000 0.896 146 L HN 0.425 nan 8.230 nan 0.000 0.432 147 V N -1.324 118.424 119.914 -0.277 0.000 2.261 147 V HA -0.293 3.828 4.120 0.001 0.000 0.246 147 V C 2.486 178.394 176.094 -0.310 0.000 1.047 147 V CA 1.777 63.834 62.300 -0.405 0.000 1.015 147 V CB -0.704 30.795 31.823 -0.540 0.000 0.642 147 V HN 0.320 nan 8.190 nan 0.000 0.446 148 V N -0.189 119.599 119.914 -0.211 0.000 2.332 148 V HA -0.342 3.778 4.120 0.001 0.000 0.248 148 V C 2.390 178.469 176.094 -0.025 0.000 1.055 148 V CA 2.595 64.830 62.300 -0.109 0.000 1.038 148 V CB -0.957 30.841 31.823 -0.042 0.000 0.651 148 V HN 0.710 nan 8.190 nan 0.000 0.450 149 H N 0.394 119.386 119.070 -0.130 0.000 2.289 149 H HA -0.184 4.373 4.556 0.001 0.000 0.296 149 H C 2.367 177.688 175.328 -0.012 0.000 1.091 149 H CA 2.198 58.192 56.048 -0.090 0.000 1.274 149 H CB 0.139 29.809 29.762 -0.154 0.000 1.364 149 H HN 0.341 nan 8.280 nan 0.000 0.490 150 E N -0.169 120.092 120.200 0.100 0.000 2.106 150 E HA -0.096 4.254 4.350 0.001 0.000 0.192 150 E C 2.626 179.306 176.600 0.134 0.000 0.984 150 E CA 0.911 57.377 56.400 0.111 0.000 0.806 150 E CB -0.385 29.360 29.700 0.075 0.000 0.750 150 E HN 0.369 nan 8.360 nan 0.000 0.458 151 V N 1.815 121.793 119.914 0.106 0.000 2.343 151 V HA -0.262 3.859 4.120 0.001 0.000 0.247 151 V C 2.477 178.725 176.094 0.257 0.000 1.051 151 V CA 1.785 64.221 62.300 0.227 0.000 1.036 151 V CB -0.934 31.018 31.823 0.215 0.000 0.654 151 V HN 0.238 nan 8.190 nan 0.000 0.451 152 A N -0.391 122.528 122.820 0.165 0.000 1.917 152 A HA -0.349 3.971 4.320 0.001 0.000 0.219 152 A C 2.107 179.870 177.584 0.298 0.000 1.182 152 A CA 2.555 54.691 52.037 0.165 0.000 0.633 152 A CB -0.928 17.937 19.000 -0.225 0.000 0.819 152 A HN 0.751 nan 8.150 nan 0.000 0.448 153 H N -0.160 118.970 119.070 0.100 0.000 2.352 153 H HA -0.075 4.482 4.556 0.001 0.000 0.299 153 H C 1.949 177.372 175.328 0.159 0.000 1.097 153 H CA 2.060 58.179 56.048 0.118 0.000 1.311 153 H CB 0.096 29.897 29.762 0.064 0.000 1.377 153 H HN 0.262 nan 8.280 nan 0.000 0.504 154 K N 0.268 120.795 120.400 0.212 0.000 2.057 154 K HA -0.072 4.249 4.320 0.001 0.000 0.206 154 K C 2.410 179.125 176.600 0.193 0.000 1.050 154 K CA 0.993 57.398 56.287 0.196 0.000 0.935 154 K CB -0.373 32.327 32.500 0.333 0.000 0.715 154 K HN 0.390 nan 8.250 nan 0.000 0.439 155 L N 1.112 122.510 121.223 0.292 0.000 2.083 155 L HA -0.192 4.148 4.340 0.001 0.000 0.209 155 L C 2.360 179.294 176.870 0.108 0.000 1.083 155 L CA 1.149 56.189 54.840 0.334 0.000 0.752 155 L CB -0.496 41.876 42.059 0.520 0.000 0.899 155 L HN 0.161 nan 8.230 nan 0.000 0.433 156 D N 0.258 120.680 120.400 0.038 0.000 2.097 156 D HA -0.176 4.464 4.640 0.001 0.000 0.195 156 D C 2.031 178.211 176.300 -0.200 0.000 0.989 156 D CA 1.994 55.883 54.000 -0.185 0.000 0.827 156 D CB 0.098 40.848 40.800 -0.084 0.000 0.966 156 D HN 0.323 nan 8.370 nan 0.000 0.456 157 T N -2.248 112.194 114.554 -0.187 0.000 3.129 157 T HA 0.134 4.485 4.350 0.001 0.000 0.251 157 T C 1.278 175.919 174.700 -0.099 0.000 1.117 157 T CA -0.345 61.653 62.100 -0.170 0.000 1.034 157 T CB 0.437 69.169 68.868 -0.227 0.000 0.968 157 T HN -0.004 nan 8.240 nan 0.000 0.526 162 R N -0.455 120.000 120.500 -0.075 0.000 2.539 162 R HA 0.872 5.212 4.340 0.001 0.000 0.275 162 R C 0.873 177.123 176.300 -0.083 0.000 1.077 162 R CA 0.229 56.296 56.100 -0.056 0.000 1.097 162 R CB 0.207 30.486 30.300 -0.035 0.000 1.018 162 R HN 2.159 nan 8.270 nan 0.000 0.483 163 A N 1.589 124.372 122.820 -0.061 0.000 2.473 163 A HA 0.401 4.722 4.320 0.001 0.000 0.282 163 A C 1.015 178.587 177.584 -0.020 0.000 1.163 163 A CA 0.537 52.535 52.037 -0.064 0.000 0.827 163 A CB -0.285 18.731 19.000 0.026 0.000 1.098 163 A HN 1.716 nan 8.150 nan 0.000 0.515 164 S N 1.494 117.156 115.700 -0.063 0.000 2.893 164 S HA 0.433 4.903 4.470 0.001 0.000 0.258 164 S C 1.148 175.730 174.600 -0.030 0.000 1.034 164 S CA 0.794 58.970 58.200 -0.039 0.000 1.167 164 S CB -0.151 63.005 63.200 -0.074 0.000 1.137 164 S HN 2.410 nan 8.310 nan 0.000 0.650 165 G N 0.860 109.627 108.800 -0.054 0.000 2.162 165 G HA2 -0.229 3.732 3.960 0.001 0.000 0.260 165 G HA3 -0.229 3.732 3.960 0.001 0.000 0.260 165 G C -0.048 174.671 174.900 -0.301 0.000 0.976 165 G CA 0.216 45.302 45.100 -0.023 0.000 0.655 165 G HN 1.200 nan 8.290 nan 0.000 0.533 166 V N 1.851 121.439 119.914 -0.543 0.000 2.409 166 V HA 0.537 4.657 4.120 0.001 0.000 0.290 166 V C -1.337 174.146 176.094 -1.018 0.000 1.017 166 V CA -1.296 60.428 62.300 -0.960 0.000 0.841 166 V CB 1.982 33.389 31.823 -0.693 0.000 1.003 166 V HN 0.192 nan 8.190 nan 0.000 0.426 167 P HA 0.242 nan 4.420 nan 0.000 0.297 167 P C -0.347 176.512 177.300 -0.736 0.000 1.303 167 P CA -0.657 61.825 63.100 -1.030 0.000 0.753 167 P CB 1.043 31.837 31.700 -1.510 0.000 1.281 168 L N 1.047 122.096 121.223 -0.291 0.000 2.536 168 L HA 0.220 4.561 4.340 0.001 0.000 0.282 168 L C 0.165 177.007 176.870 -0.048 0.000 1.147 168 L CA 0.129 54.903 54.840 -0.110 0.000 0.936 168 L CB -1.841 40.236 42.059 0.030 0.000 1.279 168 L HN 0.188 nan 8.230 nan 0.000 0.461 169 I N 2.290 122.721 120.570 -0.232 0.000 3.002 169 I HA 0.719 4.889 4.170 0.001 0.000 0.310 169 I C -2.320 173.732 176.117 -0.109 0.000 1.087 169 I CA -2.637 58.567 61.300 -0.161 0.000 1.017 169 I CB 1.251 39.047 38.000 -0.340 0.000 1.226 169 I HN 0.280 nan 8.210 nan 0.000 0.443 170 P HA 0.156 nan 4.420 nan 0.000 0.265 170 P C 0.739 178.003 177.300 -0.059 0.000 1.187 170 P CA -0.110 62.966 63.100 -0.041 0.000 0.766 170 P CB 0.622 32.312 31.700 -0.016 0.000 0.820 171 L N 2.267 123.457 121.223 -0.054 0.000 2.127 171 L HA -0.209 4.131 4.340 0.001 0.000 0.211 171 L C 2.382 179.229 176.870 -0.038 0.000 1.089 171 L CA 1.551 56.358 54.840 -0.055 0.000 0.757 171 L CB -0.580 41.452 42.059 -0.046 0.000 0.899 171 L HN 0.508 nan 8.230 nan 0.000 0.434 172 R N 0.224 120.709 120.500 -0.024 0.000 2.280 172 R HA -0.099 4.242 4.340 0.001 0.000 0.207 172 R C 1.268 177.570 176.300 0.003 0.000 1.043 172 R CA 0.999 57.092 56.100 -0.011 0.000 1.006 172 R CB -0.204 30.091 30.300 -0.008 0.000 0.885 172 R HN 0.428 nan 8.270 nan 0.000 0.467 173 E N 0.676 120.879 120.200 0.006 0.000 2.476 173 E HA 0.035 4.386 4.350 0.001 0.000 0.199 173 E C 1.634 178.274 176.600 0.066 0.000 1.021 173 E CA 0.030 56.459 56.400 0.048 0.000 0.907 173 E CB 0.613 30.353 29.700 0.067 0.000 0.974 173 E HN 0.079 nan 8.360 nan 0.000 0.489 174 V N 1.644 121.557 119.914 -0.002 0.000 2.295 174 V HA -0.308 3.812 4.120 0.001 0.000 0.246 174 V C 2.440 178.558 176.094 0.040 0.000 1.049 174 V CA 2.127 64.410 62.300 -0.027 0.000 1.024 174 V CB -0.702 31.069 31.823 -0.088 0.000 0.648 174 V HN 0.331 nan 8.190 nan 0.000 0.447 175 A N 0.567 123.406 122.820 0.031 0.000 1.883 175 A HA -0.148 4.173 4.320 0.001 0.000 0.217 175 A C 2.408 180.039 177.584 0.078 0.000 1.186 175 A CA 2.180 54.240 52.037 0.040 0.000 0.624 175 A CB -1.264 17.747 19.000 0.020 0.000 0.822 175 A HN 0.551 nan 8.150 nan 0.000 0.444 176 G N -1.975 106.881 108.800 0.093 0.000 2.421 176 G HA2 -0.220 3.741 3.960 0.001 0.000 0.217 176 G HA3 -0.220 3.741 3.960 0.001 0.000 0.217 176 G C 1.455 176.458 174.900 0.172 0.000 1.143 176 G CA 0.824 45.997 45.100 0.121 0.000 0.784 176 G HN 0.641 nan 8.290 nan 0.000 0.541 177 W N 1.588 122.879 121.300 -0.014 0.000 2.378 177 W HA -0.009 4.651 4.660 0.001 0.000 0.313 177 W C 2.029 178.485 176.519 -0.105 0.000 1.197 177 W CA 1.500 58.821 57.345 -0.040 0.000 1.304 177 W CB -0.276 29.124 29.460 -0.100 0.000 1.148 177 W HN 0.368 nan 8.180 nan 0.000 0.494 178 E N -0.929 119.370 120.200 0.164 0.000 2.110 178 E HA -0.305 4.045 4.350 0.001 0.000 0.193 178 E C 1.931 178.303 176.600 -0.379 0.000 0.988 178 E CA 1.764 58.044 56.400 -0.199 0.000 0.804 178 E CB -0.531 29.046 29.700 -0.206 0.000 0.745 178 E HN 0.357 nan 8.360 nan 0.000 0.458 179 H N 1.275 120.242 119.070 -0.171 0.000 2.293 179 H HA -0.121 4.435 4.556 0.001 0.000 0.300 179 H C 1.567 176.845 175.328 -0.082 0.000 1.082 179 H CA 2.061 58.053 56.048 -0.093 0.000 1.308 179 H CB 0.066 29.816 29.762 -0.020 0.000 1.375 179 H HN 0.035 nan 8.280 nan 0.000 0.495 180 D N -0.030 120.300 120.400 -0.117 0.000 2.144 180 D HA -0.123 4.518 4.640 0.001 0.000 0.200 180 D C 2.285 178.440 176.300 -0.242 0.000 0.978 180 D CA 0.821 54.720 54.000 -0.169 0.000 0.833 180 D CB -0.365 40.379 40.800 -0.094 0.000 0.961 180 D HN 0.324 nan 8.370 nan 0.000 0.470 181 L N 0.561 121.624 121.223 -0.267 0.000 2.027 181 L HA -0.142 4.199 4.340 0.001 0.000 0.206 181 L C 2.037 178.859 176.870 -0.080 0.000 1.074 181 L CA 1.887 56.606 54.840 -0.201 0.000 0.745 181 L CB -0.581 41.417 42.059 -0.102 0.000 0.898 181 L HN 0.141 nan 8.230 nan 0.000 0.433 182 H N -1.323 117.669 119.070 -0.130 0.000 2.423 182 H HA -0.017 4.539 4.556 0.001 0.000 0.297 182 H C 2.132 177.367 175.328 -0.155 0.000 1.075 182 H CA 0.564 56.541 56.048 -0.117 0.000 1.342 182 H CB 0.026 29.744 29.762 -0.073 0.000 1.395 182 H HN 0.533 nan 8.280 nan 0.000 0.530 183 A N 1.750 124.502 122.820 -0.114 0.000 1.902 183 A HA 0.031 4.351 4.320 0.001 0.000 0.217 183 A C 1.770 179.299 177.584 -0.093 0.000 1.181 183 A CA 0.791 52.752 52.037 -0.128 0.000 0.623 183 A CB -0.637 18.239 19.000 -0.207 0.000 0.818 183 A HN 0.402 nan 8.150 nan 0.000 0.443 187 N N 1.920 120.665 118.700 0.075 0.000 2.188 187 N HA 0.059 4.799 4.740 0.001 0.000 0.184 187 N C 1.484 177.081 175.510 0.144 0.000 1.018 187 N CA 0.831 53.966 53.050 0.142 0.000 0.858 187 N CB 0.199 38.863 38.487 0.295 0.000 0.989 187 N HN 0.289 nan 8.380 nan 0.000 0.426 188 I N 0.621 121.274 120.570 0.138 0.000 2.353 188 I HA -0.196 3.974 4.170 0.001 0.000 0.248 188 I C 2.517 178.676 176.117 0.069 0.000 1.119 188 I CA 0.722 62.092 61.300 0.117 0.000 1.417 188 I CB -0.169 37.883 38.000 0.086 0.000 1.078 188 I HN 0.151 nan 8.210 nan 0.000 0.421 189 Q N 1.139 120.968 119.800 0.048 0.000 2.079 189 Q HA -0.205 4.136 4.340 0.001 0.000 0.200 189 Q C 1.667 177.689 176.000 0.037 0.000 0.974 189 Q CA 1.728 57.553 55.803 0.037 0.000 0.840 189 Q CB -0.127 28.625 28.738 0.024 0.000 0.898 189 Q HN 0.366 nan 8.270 nan 0.000 0.430 190 D N 0.161 120.585 120.400 0.040 0.000 2.123 190 D HA -0.204 4.436 4.640 0.001 0.000 0.196 190 D C 1.590 177.909 176.300 0.033 0.000 0.992 190 D CA 1.421 55.441 54.000 0.034 0.000 0.833 190 D CB -0.182 40.640 40.800 0.037 0.000 0.954 190 D HN 0.537 nan 8.370 nan 0.000 0.455 191 E N 0.283 120.508 120.200 0.042 0.000 2.031 191 E HA -0.160 4.191 4.350 0.001 0.000 0.193 191 E C 2.332 178.951 176.600 0.032 0.000 0.994 191 E CA 0.715 57.136 56.400 0.036 0.000 0.800 191 E CB -0.138 29.589 29.700 0.046 0.000 0.752 191 E HN 0.215 nan 8.360 nan 0.000 0.447 192 I N 1.604 122.197 120.570 0.038 0.000 2.208 192 I HA -0.293 3.877 4.170 0.001 0.000 0.245 192 I C 1.959 178.091 176.117 0.026 0.000 1.097 192 I CA 1.351 62.672 61.300 0.034 0.000 1.363 192 I CB -0.277 37.746 38.000 0.039 0.000 1.051 192 I HN 0.125 nan 8.210 nan 0.000 0.413 193 D N 0.324 120.739 120.400 0.025 0.000 2.178 193 D HA -0.156 4.484 4.640 0.001 0.000 0.201 193 D C 1.959 178.269 176.300 0.016 0.000 0.980 193 D CA 1.149 55.161 54.000 0.019 0.000 0.842 193 D CB -0.093 40.718 40.800 0.019 0.000 0.948 193 D HN 0.180 nan 8.370 nan 0.000 0.472 194 L N 0.108 121.340 121.223 0.016 0.000 2.145 194 L HA -0.022 4.319 4.340 0.001 0.000 0.201 194 L C 2.107 178.982 176.870 0.009 0.000 1.075 194 L CA 1.071 55.918 54.840 0.011 0.000 0.773 194 L CB -0.211 41.855 42.059 0.011 0.000 0.936 194 L HN 0.046 nan 8.230 nan 0.000 0.451 195 V N -3.578 116.343 119.914 0.011 0.000 3.621 195 V HA 0.677 4.798 4.120 0.001 0.000 0.263 195 V C 0.836 176.936 176.094 0.010 0.000 1.272 195 V CA 0.287 62.592 62.300 0.008 0.000 1.080 195 V CB -0.516 31.311 31.823 0.007 0.000 0.816 195 V HN 0.529 nan 8.190 nan 0.000 0.451 196 G N 0.424 109.233 108.800 0.015 0.000 2.619 196 G HA2 -0.126 3.834 3.960 0.001 0.000 0.686 196 G HA3 -0.126 3.834 3.960 0.001 0.000 0.686 196 G C -0.033 174.879 174.900 0.021 0.000 1.256 196 G CA 0.091 45.200 45.100 0.016 0.000 0.826 196 G HN 0.241 nan 8.290 nan 0.000 0.619 197 E N -0.225 119.988 120.200 0.023 0.000 2.077 197 E HA -0.161 4.189 4.350 0.001 0.000 0.193 197 E C 2.700 179.317 176.600 0.028 0.000 0.989 197 E CA 1.505 57.922 56.400 0.029 0.000 0.800 197 E CB -0.098 29.619 29.700 0.028 0.000 0.746 197 E HN 0.470 nan 8.360 nan 0.000 0.452 198 S N 0.425 116.135 115.700 0.018 0.000 2.348 198 S HA -0.144 4.327 4.470 0.001 0.000 0.221 198 S C 2.099 176.707 174.600 0.014 0.000 1.033 198 S CA 1.297 59.505 58.200 0.013 0.000 1.010 198 S CB -0.091 63.112 63.200 0.005 0.000 0.891 198 S HN 0.319 nan 8.310 nan 0.000 0.442 199 A N 1.206 124.033 122.820 0.012 0.000 2.066 199 A HA 0.539 4.859 4.320 0.001 0.000 0.218 199 A C 1.186 178.780 177.584 0.017 0.000 1.157 199 A CA 0.892 52.934 52.037 0.009 0.000 0.670 199 A CB -0.996 18.006 19.000 0.004 0.000 0.804 199 A HN 0.742 nan 8.150 nan 0.000 0.453 200 A N -0.697 122.139 122.820 0.028 0.000 2.425 200 A HA 0.418 4.739 4.320 0.001 0.000 0.242 200 A C 1.542 179.162 177.584 0.060 0.000 1.077 200 A CA 0.483 52.545 52.037 0.042 0.000 0.781 200 A CB 0.117 19.146 19.000 0.050 0.000 1.020 200 A HN 0.370 nan 8.150 nan 0.000 0.494 201 S N 0.848 116.595 115.700 0.078 0.000 2.378 201 S HA -0.111 4.360 4.470 0.001 0.000 0.221 201 S C 0.750 175.453 174.600 0.172 0.000 1.037 201 S CA 1.427 59.704 58.200 0.128 0.000 1.069 201 S CB -0.491 62.812 63.200 0.171 0.000 1.006 201 S HN 0.541 nan 8.310 nan 0.000 0.423 202 I N 2.512 123.177 120.570 0.159 0.000 2.412 202 I HA 0.224 4.395 4.170 0.001 0.000 0.296 202 I C -0.322 175.851 176.117 0.092 0.000 0.987 202 I CA -0.931 60.446 61.300 0.128 0.000 1.180 202 I CB 1.381 39.430 38.000 0.082 0.000 1.340 202 I HN 0.384 nan 8.210 nan 0.000 0.455 203 D N 5.430 125.885 120.400 0.092 0.000 2.449 203 D HA -0.056 4.585 4.640 0.001 0.000 0.236 203 D C 0.908 177.268 176.300 0.100 0.000 1.149 203 D CA -0.245 53.813 54.000 0.096 0.000 0.878 203 D CB 1.184 42.054 40.800 0.118 0.000 1.198 203 D HN 0.645 nan 8.370 nan 0.000 0.446 204 A N 1.943 124.824 122.820 0.102 0.000 2.225 204 A HA -0.210 4.111 4.320 0.001 0.000 0.215 204 A C 1.634 179.315 177.584 0.162 0.000 1.164 204 A CA 0.640 52.738 52.037 0.102 0.000 0.710 204 A CB -0.857 18.192 19.000 0.082 0.000 0.780 204 A HN 0.677 nan 8.150 nan 0.000 0.473 205 Y N 0.411 120.726 120.300 0.026 0.000 2.220 205 Y HA 0.048 4.598 4.550 0.001 0.000 0.291 205 Y C 2.541 178.461 175.900 0.033 0.000 1.129 205 Y CA 0.619 58.737 58.100 0.031 0.000 1.161 205 Y CB -0.757 37.726 38.460 0.038 0.000 0.997 205 Y HN 0.299 nan 8.280 nan 0.000 0.522 206 A N 0.192 122.994 122.820 -0.029 0.000 2.019 206 A HA -0.042 4.278 4.320 0.001 0.000 0.219 206 A C 2.333 179.868 177.584 -0.082 0.000 1.164 206 A CA 1.601 53.574 52.037 -0.108 0.000 0.644 206 A CB -1.230 17.727 19.000 -0.071 0.000 0.805 206 A HN 0.496 nan 8.150 nan 0.000 0.449 207 A N -1.841 120.965 122.820 -0.024 0.000 2.167 207 A HA 0.122 4.443 4.320 0.001 0.000 0.214 207 A C 2.043 179.613 177.584 -0.024 0.000 1.151 207 A CA 1.853 53.880 52.037 -0.016 0.000 0.735 207 A CB -0.398 18.613 19.000 0.018 0.000 0.802 207 A HN 0.386 nan 8.150 nan 0.000 0.467 208 T N -1.215 113.325 114.554 -0.024 0.000 3.056 208 T HA 0.093 4.443 4.350 0.001 0.000 0.241 208 T C 0.002 174.667 174.700 -0.059 0.000 1.006 208 T CA 0.497 62.593 62.100 -0.006 0.000 1.115 208 T CB 0.005 68.936 68.868 0.104 0.000 0.939 208 T HN 0.460 nan 8.240 nan 0.000 0.462 209 D N 1.927 122.219 120.400 -0.179 0.000 2.329 209 D HA 0.280 4.921 4.640 0.001 0.000 0.232 209 D C -1.670 174.545 176.300 -0.141 0.000 1.088 209 D CA -2.541 51.338 54.000 -0.201 0.000 0.835 209 D CB 1.845 42.364 40.800 -0.468 0.000 1.078 209 D HN -0.032 nan 8.370 nan 0.000 0.495 210 P HA -0.145 nan 4.420 nan 0.000 0.218 210 P C 0.998 178.347 177.300 0.081 0.000 1.148 210 P CA 0.918 64.052 63.100 0.058 0.000 0.822 210 P CB 0.167 31.956 31.700 0.149 0.000 0.784 211 A N 0.341 123.192 122.820 0.052 0.000 1.902 211 A HA -0.213 4.107 4.320 0.001 0.000 0.217 211 A C 2.402 180.035 177.584 0.082 0.000 1.181 211 A CA 2.018 54.121 52.037 0.110 0.000 0.623 211 A CB -1.320 17.753 19.000 0.123 0.000 0.818 211 A HN 0.150 nan 8.150 nan 0.000 0.443 212 E N -0.486 119.664 120.200 -0.082 0.000 2.077 212 E HA -0.174 4.176 4.350 0.001 0.000 0.193 212 E C 1.947 178.500 176.600 -0.079 0.000 0.989 212 E CA 1.336 57.648 56.400 -0.147 0.000 0.800 212 E CB -0.784 28.606 29.700 -0.516 0.000 0.746 212 E HN 0.514 nan 8.360 nan 0.000 0.452 213 C N -0.237 119.025 119.300 -0.063 0.000 2.413 213 C HA -0.131 4.330 4.460 0.001 0.000 0.276 213 C C 2.495 177.515 174.990 0.051 0.000 1.248 213 C CA 1.074 60.065 59.018 -0.045 0.000 1.742 213 C CB -1.567 26.149 27.740 -0.041 0.000 2.017 213 C HN 0.633 nan 8.230 nan 0.000 0.481 214 F N 2.155 122.129 119.950 0.040 0.000 2.126 214 F HA -0.010 4.517 4.527 0.001 0.000 0.299 214 F C 2.193 178.082 175.800 0.148 0.000 1.096 214 F CA 1.799 59.903 58.000 0.173 0.000 1.255 214 F CB -0.778 38.293 39.000 0.119 0.000 0.997 214 F HN 0.236 nan 8.300 nan 0.000 0.479 215 A N -0.341 122.373 122.820 -0.177 0.000 1.897 215 A HA -0.044 4.276 4.320 0.001 0.000 0.215 215 A C 2.311 179.746 177.584 -0.248 0.000 1.181 215 A CA 1.706 53.501 52.037 -0.403 0.000 0.620 215 A CB -1.271 17.319 19.000 -0.683 0.000 0.821 215 A HN 0.259 nan 8.150 nan 0.000 0.443 216 V N 0.193 120.027 119.914 -0.133 0.000 2.307 216 V HA -0.216 3.905 4.120 0.001 0.000 0.245 216 V C 2.520 178.405 176.094 -0.349 0.000 1.045 216 V CA 1.787 63.992 62.300 -0.158 0.000 1.024 216 V CB -0.762 30.948 31.823 -0.188 0.000 0.651 216 V HN 0.555 nan 8.190 nan 0.000 0.449 217 L N -0.123 120.904 121.223 -0.326 0.000 2.131 217 L HA -0.145 4.195 4.340 0.001 0.000 0.210 217 L C 2.587 179.540 176.870 0.137 0.000 1.092 217 L CA 1.363 55.972 54.840 -0.385 0.000 0.759 217 L CB -0.570 41.071 42.059 -0.697 0.000 0.903 217 L HN 0.323 nan 8.230 nan 0.000 0.435 218 S N -0.309 115.535 115.700 0.240 0.000 2.368 218 S HA -0.180 4.291 4.470 0.001 0.000 0.225 218 S C 1.777 176.596 174.600 0.365 0.000 1.030 218 S CA 1.190 59.591 58.200 0.336 0.000 0.999 218 S CB -0.153 63.056 63.200 0.015 0.000 0.844 218 S HN 0.472 nan 8.310 nan 0.000 0.459 219 E N 0.214 120.542 120.200 0.213 0.000 2.058 219 E HA -0.182 4.169 4.350 0.001 0.000 0.194 219 E C 1.822 178.680 176.600 0.428 0.000 0.997 219 E CA 1.362 57.914 56.400 0.254 0.000 0.801 219 E CB -0.273 29.510 29.700 0.139 0.000 0.746 219 E HN 0.481 nan 8.360 nan 0.000 0.450 220 Y N -0.163 120.275 120.300 0.229 0.000 2.181 220 Y HA -0.204 4.346 4.550 0.001 0.000 0.288 220 Y C 2.134 178.255 175.900 0.369 0.000 1.146 220 Y CA 0.577 58.833 58.100 0.261 0.000 1.164 220 Y CB -1.006 37.587 38.460 0.222 0.000 0.982 220 Y HN 0.084 nan 8.280 nan 0.000 0.515 221 F N -0.470 119.774 119.950 0.490 0.000 2.091 221 F HA -0.289 4.238 4.527 0.001 0.000 0.299 221 F C 1.886 177.619 175.800 -0.112 0.000 1.103 221 F CA 1.739 59.874 58.000 0.225 0.000 1.228 221 F CB -0.608 38.393 39.000 0.003 0.000 0.984 221 F HN -0.073 nan 8.300 nan 0.000 0.477 222 F N -1.585 118.527 119.950 0.270 0.000 2.387 222 F HA 0.053 4.581 4.527 0.001 0.000 0.294 222 F C 2.696 178.551 175.800 0.091 0.000 1.093 222 F CA 1.142 59.203 58.000 0.102 0.000 1.420 222 F CB -0.808 38.245 39.000 0.089 0.000 1.086 222 F HN -0.028 nan 8.300 nan 0.000 0.531 223 S N -1.175 114.694 115.700 0.281 0.000 2.502 223 S HA 0.493 4.963 4.470 0.001 0.000 0.228 223 S C 0.792 175.468 174.600 0.126 0.000 1.061 223 S CA 0.441 58.763 58.200 0.203 0.000 0.935 223 S CB 0.061 63.387 63.200 0.210 0.000 0.809 223 S HN 0.090 nan 8.310 nan 0.000 0.510 224 A N 1.724 124.609 122.820 0.107 0.000 3.409 224 A HA 0.508 4.828 4.320 0.001 0.000 0.282 224 A C -2.194 175.378 177.584 -0.020 0.000 1.064 224 A CA -0.760 51.267 52.037 -0.016 0.000 0.889 224 A CB 0.626 19.544 19.000 -0.136 0.000 1.251 224 A HN 0.308 nan 8.150 nan 0.000 0.538 225 P HA -0.180 nan 4.420 nan 0.000 0.225 225 P C 1.176 178.324 177.300 -0.255 0.000 1.148 225 P CA 1.250 64.319 63.100 -0.051 0.000 0.779 225 P CB 0.242 31.880 31.700 -0.104 0.000 0.780 226 E N 0.927 120.994 120.200 -0.221 0.000 2.265 226 E HA -0.137 4.214 4.350 0.001 0.000 0.196 226 E C 1.790 178.267 176.600 -0.205 0.000 0.996 226 E CA 0.852 57.108 56.400 -0.240 0.000 0.832 226 E CB -1.226 28.362 29.700 -0.187 0.000 0.756 226 E HN 0.328 nan 8.360 nan 0.000 0.491 227 L N -0.534 120.580 121.223 -0.181 0.000 2.554 227 L HA 0.070 4.410 4.340 0.001 0.000 0.226 227 L C 1.857 178.734 176.870 0.011 0.000 1.137 227 L CA 0.245 54.974 54.840 -0.185 0.000 0.863 227 L CB -0.213 41.563 42.059 -0.471 0.000 0.985 227 L HN 0.045 nan 8.230 nan 0.000 0.451 228 F N -0.057 119.816 119.950 -0.128 0.000 2.463 228 F HA 0.312 4.840 4.527 0.001 0.000 0.271 228 F C 2.297 177.989 175.800 -0.181 0.000 0.888 228 F CA 0.396 58.423 58.000 0.046 0.000 1.149 228 F CB -0.664 38.508 39.000 0.287 0.000 1.071 228 F HN -0.107 nan 8.300 nan 0.000 0.802 229 A N 1.877 124.370 122.820 -0.545 0.000 1.873 229 A HA -0.131 4.190 4.320 0.001 0.000 0.218 229 A C -0.472 176.814 177.584 -0.497 0.000 1.193 229 A CA 2.379 53.750 52.037 -1.109 0.000 0.629 229 A CB -2.372 15.470 19.000 -1.930 0.000 0.826 229 A HN 0.381 nan 8.150 nan 0.000 0.447 230 P HA -0.056 nan 4.420 nan 0.000 0.223 230 P C 1.535 178.706 177.300 -0.215 0.000 1.151 230 P CA 1.157 64.103 63.100 -0.257 0.000 0.787 230 P CB -0.035 31.526 31.700 -0.231 0.000 0.788 231 R N -1.230 119.109 120.500 -0.269 0.000 2.128 231 R HA 0.115 4.455 4.340 0.001 0.000 0.211 231 R C 0.051 176.049 176.300 -0.502 0.000 1.067 231 R CA 0.713 56.525 56.100 -0.480 0.000 1.010 231 R CB 0.129 29.968 30.300 -0.767 0.000 0.922 231 R HN 0.026 nan 8.270 nan 0.000 0.457 232 F N 0.563 120.591 119.950 0.130 0.000 2.449 232 F HA 0.413 4.940 4.527 0.001 0.000 0.329 232 F C -2.027 173.886 175.800 0.189 0.000 1.245 232 F CA -2.940 55.162 58.000 0.171 0.000 1.193 232 F CB 1.662 40.810 39.000 0.247 0.000 1.425 232 F HN -0.058 nan 8.300 nan 0.000 0.544 233 P HA -0.168 nan 4.420 nan 0.000 0.217 233 P C 1.582 179.022 177.300 0.234 0.000 1.150 233 P CA 1.580 64.784 63.100 0.174 0.000 0.832 233 P CB 0.406 32.158 31.700 0.087 0.000 0.787 234 A N -0.714 122.229 122.820 0.206 0.000 1.872 234 A HA -0.114 4.206 4.320 0.001 0.000 0.214 234 A C 2.116 179.791 177.584 0.151 0.000 1.187 234 A CA 1.153 53.290 52.037 0.166 0.000 0.614 234 A CB -1.619 17.463 19.000 0.138 0.000 0.826 234 A HN 0.113 nan 8.150 nan 0.000 0.442 235 L N -0.588 120.727 121.223 0.153 0.000 2.046 235 L HA -0.153 4.188 4.340 0.001 0.000 0.208 235 L C 2.299 179.259 176.870 0.150 0.000 1.077 235 L CA 1.921 56.812 54.840 0.084 0.000 0.747 235 L CB -0.729 41.353 42.059 0.038 0.000 0.896 235 L HN 0.724 nan 8.230 nan 0.000 0.432 236 W N -0.086 121.198 121.300 -0.026 0.000 2.342 236 W HA -0.312 4.349 4.660 0.001 0.000 0.297 236 W C 2.165 178.635 176.519 -0.081 0.000 1.213 236 W CA 1.790 58.912 57.345 -0.371 0.000 1.251 236 W CB -0.148 29.058 29.460 -0.423 0.000 1.136 236 W HN 0.301 nan 8.180 nan 0.000 0.526 237 Q N 0.472 120.306 119.800 0.056 0.000 2.079 237 Q HA -0.130 4.210 4.340 0.001 0.000 0.200 237 Q C 2.450 178.460 176.000 0.018 0.000 0.974 237 Q CA 2.021 57.810 55.803 -0.023 0.000 0.840 237 Q CB -0.480 28.342 28.738 0.140 0.000 0.898 237 Q HN 0.231 nan 8.270 nan 0.000 0.430 238 R N -1.146 119.437 120.500 0.138 0.000 2.096 238 R HA -0.119 4.222 4.340 0.001 0.000 0.235 238 R C 1.994 178.463 176.300 0.281 0.000 1.127 238 R CA 1.277 57.517 56.100 0.233 0.000 0.968 238 R CB -0.322 29.991 30.300 0.021 0.000 0.861 238 R HN 0.237 nan 8.270 nan 0.000 0.440 239 F N 0.350 120.220 119.950 -0.133 0.000 2.146 239 F HA -0.198 4.329 4.527 0.001 0.000 0.298 239 F C 2.546 178.189 175.800 -0.262 0.000 1.096 239 F CA 0.692 58.597 58.000 -0.159 0.000 1.275 239 F CB -0.706 38.026 39.000 -0.447 0.000 1.008 239 F HN 0.029 nan 8.300 nan 0.000 0.480 240 C N -0.840 118.361 119.300 -0.164 0.000 2.413 240 C HA -0.231 4.229 4.460 0.001 0.000 0.276 240 C C 2.669 177.597 174.990 -0.104 0.000 1.248 240 C CA 1.385 60.304 59.018 -0.164 0.000 1.742 240 C CB -1.604 25.873 27.740 -0.437 0.000 2.017 240 C HN 0.505 nan 8.230 nan 0.000 0.481 241 H N -1.432 117.672 119.070 0.057 0.000 2.363 241 H HA -0.076 4.481 4.556 0.001 0.000 0.301 241 H C 2.013 177.370 175.328 0.049 0.000 1.074 241 H CA 1.786 57.873 56.048 0.065 0.000 1.354 241 H CB -0.223 29.597 29.762 0.097 0.000 1.397 241 H HN 0.484 nan 8.280 nan 0.000 0.516 242 F N 0.466 120.460 119.950 0.074 0.000 2.084 242 F HA -0.229 4.299 4.527 0.001 0.000 0.296 242 F C 1.474 177.117 175.800 -0.262 0.000 1.111 242 F CA 1.292 59.214 58.000 -0.130 0.000 1.224 242 F CB -0.566 38.306 39.000 -0.213 0.000 0.991 242 F HN 0.062 nan 8.300 nan 0.000 0.471 243 Y N 0.622 120.729 120.300 -0.322 0.000 2.509 243 Y HA 0.063 4.613 4.550 0.001 0.000 0.293 243 Y C 1.005 176.780 175.900 -0.208 0.000 1.133 243 Y CA 1.106 59.002 58.100 -0.340 0.000 1.283 243 Y CB -0.380 38.041 38.460 -0.064 0.000 1.001 243 Y HN 0.075 nan 8.280 nan 0.000 0.555 244 R N 0.335 120.825 120.500 -0.017 0.000 3.641 244 R HA -0.226 4.114 4.340 0.001 0.000 0.286 244 R C -0.750 175.586 176.300 0.061 0.000 1.153 244 R CA 0.596 56.695 56.100 -0.002 0.000 0.775 244 R CB -2.501 27.755 30.300 -0.072 0.000 1.215 244 R HN 0.422 nan 8.270 nan 0.000 0.474 245 Q N -0.054 119.824 119.800 0.130 0.000 2.416 245 Q HA 0.337 4.677 4.340 0.001 0.000 0.281 245 Q C -1.263 174.768 176.000 0.052 0.000 1.067 245 Q CA -0.977 54.903 55.803 0.129 0.000 0.809 245 Q CB 2.502 31.389 28.738 0.247 0.000 1.418 245 Q HN 0.014 nan 8.270 nan 0.000 0.411 246 D N 1.787 122.163 120.400 -0.041 0.000 2.408 246 D HA 0.274 4.914 4.640 0.001 0.000 0.261 246 D C -2.123 174.105 176.300 -0.120 0.000 1.190 246 D CA -1.963 51.964 54.000 -0.121 0.000 0.910 246 D CB 1.625 42.407 40.800 -0.030 0.000 1.097 246 D HN 0.139 nan 8.370 nan 0.000 0.522 247 P HA 0.002 nan 4.420 nan 0.000 0.222 247 P C 1.667 178.920 177.300 -0.079 0.000 1.147 247 P CA 0.424 63.408 63.100 -0.194 0.000 0.790 247 P CB 0.689 32.137 31.700 -0.420 0.000 0.780 248 L N -1.108 120.123 121.223 0.014 0.000 2.068 248 L HA -0.037 4.303 4.340 0.001 0.000 0.204 248 L C 2.378 179.214 176.870 -0.056 0.000 1.076 248 L CA 1.277 56.085 54.840 -0.054 0.000 0.753 248 L CB -0.980 41.028 42.059 -0.084 0.000 0.910 248 L HN -0.045 nan 8.230 nan 0.000 0.439 249 A N -0.017 122.801 122.820 -0.003 0.000 1.917 249 A HA -0.283 4.038 4.320 0.001 0.000 0.219 249 A C 2.339 179.906 177.584 -0.028 0.000 1.182 249 A CA 1.790 53.820 52.037 -0.012 0.000 0.633 249 A CB -0.619 18.387 19.000 0.010 0.000 0.819 249 A HN 0.315 nan 8.150 nan 0.000 0.448 250 R N -0.682 119.802 120.500 -0.028 0.000 2.096 250 R HA -0.164 4.176 4.340 0.001 0.000 0.240 250 R C 2.484 178.752 176.300 -0.054 0.000 1.139 250 R CA 1.833 57.925 56.100 -0.014 0.000 0.952 250 R CB -0.254 30.053 30.300 0.012 0.000 0.854 250 R HN 0.552 nan 8.270 nan 0.000 0.436 251 R N -0.296 120.100 120.500 -0.173 0.000 2.105 251 R HA -0.128 4.212 4.340 0.001 0.000 0.239 251 R C 2.393 178.590 176.300 -0.171 0.000 1.135 251 R CA 1.435 57.324 56.100 -0.353 0.000 0.967 251 R CB -0.195 29.838 30.300 -0.445 0.000 0.861 251 R HN 0.271 nan 8.270 nan 0.000 0.442 252 R N 0.893 121.331 120.500 -0.103 0.000 2.070 252 R HA -0.082 4.259 4.340 0.001 0.000 0.232 252 R C 0.889 177.175 176.300 -0.024 0.000 1.138 252 R CA 1.129 57.194 56.100 -0.058 0.000 0.936 252 R CB -0.242 30.031 30.300 -0.045 0.000 0.839 252 R HN 0.336 nan 8.270 nan 0.000 0.429 253 E N 0.000 120.194 120.200 -0.011 0.000 2.725 253 E HA 0.000 4.350 4.350 0.001 0.000 0.291 253 E CA 0.000 56.406 56.400 0.010 0.000 0.976 253 E CB 0.000 29.708 29.700 0.013 0.000 0.812 253 E HN 0.000 nan 8.360 nan 0.000 0.440