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 2ocy_1_B DATA FIRST_RESID 14 DATA SEQUENCE SXALSTQLIE SVDKQSHLEE QLNKSLKTIA SQKAAIENYN QLKEDYNTLK DATA SEQUENCE RELSDRDDEV KRLREDIAKE NELRTKAEEE ADKLNKEVED LTASLFDEAN DATA SEQUENCE NXVADARKEK YAIEILNKRL TEQLREKDTL LDTLTLQLKN LKKVXHSLD 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 14 S HA 0.000 nan 4.470 nan 0.000 0.327 14 S C 0.000 174.600 174.600 0.000 0.000 1.055 14 S CA 0.000 58.200 58.200 0.000 0.000 1.107 14 S CB 0.000 63.200 63.200 0.000 0.000 0.593 17 L N -0.862 120.362 121.223 0.001 0.000 1.994 17 L HA -0.007 4.333 4.340 -0.000 0.000 0.208 17 L C 2.292 179.163 176.870 0.001 0.000 1.071 17 L CA 2.726 57.567 54.840 0.001 0.000 0.745 17 L CB -1.178 40.881 42.059 0.001 0.000 0.892 17 L HN 0.526 nan 8.230 nan 0.000 0.431 18 S N 0.787 116.487 115.700 0.000 0.000 2.406 18 S HA -0.310 4.160 4.470 -0.000 0.000 0.242 18 S C 1.965 176.565 174.600 0.000 0.000 1.079 18 S CA 3.137 61.337 58.200 -0.000 0.000 1.133 18 S CB -1.015 62.184 63.200 -0.000 0.000 1.005 18 S HN 0.793 nan 8.310 nan 0.000 0.443 19 T N 0.175 114.730 114.554 0.001 0.000 2.652 19 T HA -0.159 4.191 4.350 -0.000 0.000 0.267 19 T C 1.894 176.596 174.700 0.003 0.000 1.039 19 T CA 1.601 63.702 62.100 0.002 0.000 1.153 19 T CB -0.849 68.021 68.868 0.003 0.000 0.863 19 T HN 0.370 nan 8.240 nan 0.000 0.428 20 Q N 0.881 120.683 119.800 0.003 0.000 1.998 20 Q HA -0.119 4.221 4.340 -0.000 0.000 0.209 20 Q C 2.252 178.254 176.000 0.004 0.000 1.002 20 Q CA 1.615 57.421 55.803 0.004 0.000 0.858 20 Q CB -1.067 27.674 28.738 0.004 0.000 0.932 20 Q HN 0.498 nan 8.270 nan 0.000 0.416 21 L N -0.018 121.206 121.223 0.002 0.000 1.997 21 L HA -0.204 4.136 4.340 -0.000 0.000 0.216 21 L C 2.092 178.961 176.870 -0.000 0.000 1.074 21 L CA 1.836 56.676 54.840 0.001 0.000 0.763 21 L CB -0.695 41.364 42.059 -0.001 0.000 0.890 21 L HN 0.417 nan 8.230 nan 0.000 0.434 22 I N -0.469 120.101 120.570 -0.001 0.000 2.194 22 I HA -0.354 3.816 4.170 -0.000 0.000 0.246 22 I C 2.606 178.722 176.117 -0.002 0.000 1.093 22 I CA 2.037 63.335 61.300 -0.003 0.000 1.355 22 I CB -0.338 37.661 38.000 -0.002 0.000 1.046 22 I HN 0.545 nan 8.210 nan 0.000 0.413 23 E N 0.197 120.400 120.200 0.005 0.000 2.072 23 E HA -0.220 4.130 4.350 -0.000 0.000 0.190 23 E C 2.013 178.622 176.600 0.015 0.000 0.982 23 E CA 1.171 57.579 56.400 0.012 0.000 0.803 23 E CB 0.003 29.712 29.700 0.015 0.000 0.755 23 E HN 0.233 nan 8.360 nan 0.000 0.453 24 S N -0.479 115.227 115.700 0.010 0.000 2.727 24 S HA 0.015 4.485 4.470 -0.000 0.000 0.226 24 S C 1.072 175.676 174.600 0.006 0.000 0.963 24 S CA 0.281 58.487 58.200 0.011 0.000 0.950 24 S CB 0.243 63.447 63.200 0.007 0.000 0.779 24 S HN 0.212 nan 8.310 nan 0.000 0.532 25 V N 0.175 120.089 119.914 -0.001 0.000 3.497 25 V HA 0.166 4.286 4.120 -0.000 0.000 0.272 25 V C 1.582 177.659 176.094 -0.028 0.000 1.474 25 V CA 0.645 62.938 62.300 -0.012 0.000 1.025 25 V CB 0.709 32.523 31.823 -0.015 0.000 0.820 25 V HN 0.448 nan 8.190 nan 0.000 0.437 26 D N 0.742 121.128 120.400 -0.022 0.000 2.144 26 D HA -0.092 4.548 4.640 -0.000 0.000 0.207 26 D C 2.066 178.347 176.300 -0.031 0.000 0.970 26 D CA 1.245 55.209 54.000 -0.060 0.000 0.853 26 D CB 0.175 40.963 40.800 -0.020 0.000 1.007 26 D HN 0.230 nan 8.370 nan 0.000 0.469 27 K N 0.097 120.543 120.400 0.076 0.000 2.063 27 K HA -0.223 4.097 4.320 -0.000 0.000 0.208 27 K C 2.218 178.876 176.600 0.097 0.000 1.048 27 K CA 1.286 57.661 56.287 0.147 0.000 0.928 27 K CB -0.198 32.356 32.500 0.091 0.000 0.713 27 K HN 0.285 nan 8.250 nan 0.000 0.442 28 Q N 0.889 120.713 119.800 0.040 0.000 1.956 28 Q HA -0.251 4.089 4.340 -0.000 0.000 0.208 28 Q C 2.226 178.236 176.000 0.017 0.000 0.998 28 Q CA 2.438 58.254 55.803 0.023 0.000 0.855 28 Q CB -0.371 28.370 28.738 0.005 0.000 0.928 28 Q HN 0.189 nan 8.270 nan 0.000 0.418 29 S N -0.544 115.140 115.700 -0.025 0.000 2.380 29 S HA -0.270 4.200 4.470 -0.000 0.000 0.229 29 S C 1.898 176.478 174.600 -0.033 0.000 1.043 29 S CA 1.580 59.745 58.200 -0.057 0.000 1.038 29 S CB -0.542 62.585 63.200 -0.123 0.000 0.872 29 S HN 0.546 nan 8.310 nan 0.000 0.456 30 H N 1.192 120.261 119.070 -0.002 0.000 2.319 30 H HA -0.041 4.515 4.556 -0.000 0.000 0.299 30 H C 2.208 177.534 175.328 -0.003 0.000 1.092 30 H CA 1.752 57.798 56.048 -0.002 0.000 1.302 30 H CB -0.717 29.044 29.762 -0.002 0.000 1.373 30 H HN 0.388 nan 8.280 nan 0.000 0.497 31 L N 0.655 121.956 121.223 0.130 0.000 1.956 31 L HA -0.210 4.130 4.340 -0.000 0.000 0.216 31 L C 2.553 179.451 176.870 0.046 0.000 1.073 31 L CA 1.444 56.324 54.840 0.067 0.000 0.762 31 L CB -0.592 41.494 42.059 0.045 0.000 0.889 31 L HN 0.254 nan 8.230 nan 0.000 0.433 32 E N -0.094 120.126 120.200 0.032 0.000 2.197 32 E HA -0.336 4.014 4.350 -0.000 0.000 0.205 32 E C 1.939 178.553 176.600 0.023 0.000 1.029 32 E CA 1.935 58.346 56.400 0.019 0.000 0.828 32 E CB -0.196 29.508 29.700 0.007 0.000 0.737 32 E HN 0.559 nan 8.360 nan 0.000 0.464 33 E N 0.763 120.986 120.200 0.037 0.000 2.006 33 E HA -0.212 4.138 4.350 -0.000 0.000 0.192 33 E C 2.187 178.808 176.600 0.035 0.000 0.993 33 E CA 1.103 57.528 56.400 0.041 0.000 0.808 33 E CB 0.053 29.798 29.700 0.075 0.000 0.764 33 E HN 0.249 nan 8.360 nan 0.000 0.449 34 Q N 0.639 120.463 119.800 0.041 0.000 2.002 34 Q HA -0.197 4.143 4.340 -0.000 0.000 0.204 34 Q C 2.552 178.561 176.000 0.014 0.000 0.988 34 Q CA 1.766 57.583 55.803 0.023 0.000 0.843 34 Q CB -0.367 28.381 28.738 0.017 0.000 0.908 34 Q HN 0.381 nan 8.270 nan 0.000 0.420 35 L N 1.011 122.243 121.223 0.015 0.000 1.997 35 L HA -0.328 4.012 4.340 -0.000 0.000 0.216 35 L C 1.832 178.707 176.870 0.008 0.000 1.074 35 L CA 1.898 56.744 54.840 0.010 0.000 0.763 35 L CB -0.420 41.646 42.059 0.011 0.000 0.890 35 L HN 0.305 nan 8.230 nan 0.000 0.434 36 N N -0.998 117.708 118.700 0.010 0.000 2.184 36 N HA -0.246 4.494 4.740 -0.000 0.000 0.190 36 N C 1.666 177.180 175.510 0.005 0.000 1.011 36 N CA 1.549 54.603 53.050 0.007 0.000 0.867 36 N CB 0.009 38.501 38.487 0.008 0.000 0.993 36 N HN 0.457 nan 8.380 nan 0.000 0.433 37 K N 0.155 120.559 120.400 0.006 0.000 2.029 37 K HA -0.028 4.292 4.320 -0.000 0.000 0.205 37 K C 2.444 179.044 176.600 0.000 0.000 1.042 37 K CA 1.167 57.456 56.287 0.003 0.000 0.949 37 K CB -0.201 32.302 32.500 0.005 0.000 0.740 37 K HN 0.130 nan 8.250 nan 0.000 0.442 38 S N 2.074 117.774 115.700 -0.001 0.000 2.374 38 S HA -0.197 4.273 4.470 -0.000 0.000 0.227 38 S C 2.067 176.664 174.600 -0.004 0.000 1.037 38 S CA 1.283 59.481 58.200 -0.004 0.000 1.024 38 S CB -0.646 62.551 63.200 -0.005 0.000 0.861 38 S HN 0.355 nan 8.310 nan 0.000 0.456 39 L N 0.544 121.766 121.223 -0.002 0.000 2.362 39 L HA 0.077 4.417 4.340 -0.000 0.000 0.219 39 L C 2.294 179.163 176.870 -0.002 0.000 1.134 39 L CA 1.525 56.364 54.840 -0.002 0.000 0.807 39 L CB -0.262 41.797 42.059 -0.000 0.000 0.927 39 L HN 0.285 nan 8.230 nan 0.000 0.447 40 K N -0.913 119.486 120.400 -0.002 0.000 2.305 40 K HA -0.025 4.295 4.320 -0.000 0.000 0.199 40 K C 1.685 178.282 176.600 -0.004 0.000 1.047 40 K CA 1.511 57.797 56.287 -0.002 0.000 0.976 40 K CB -0.147 32.352 32.500 -0.000 0.000 0.765 40 K HN 0.186 nan 8.250 nan 0.000 0.474 41 T N 1.305 115.855 114.554 -0.006 0.000 2.896 41 T HA -0.002 4.348 4.350 -0.000 0.000 0.263 41 T C 1.650 176.344 174.700 -0.011 0.000 1.050 41 T CA 1.208 63.303 62.100 -0.009 0.000 1.140 41 T CB -0.275 68.586 68.868 -0.011 0.000 0.877 41 T HN 0.450 nan 8.240 nan 0.000 0.457 42 I N 0.540 121.103 120.570 -0.011 0.000 2.286 42 I HA -0.009 4.161 4.170 -0.000 0.000 0.248 42 I C 2.598 178.710 176.117 -0.008 0.000 1.115 42 I CA 1.340 62.632 61.300 -0.012 0.000 1.392 42 I CB -0.626 37.368 38.000 -0.011 0.000 1.065 42 I HN 0.083 nan 8.210 nan 0.000 0.418 43 A N 1.469 124.286 122.820 -0.005 0.000 2.125 43 A HA -0.146 4.174 4.320 -0.000 0.000 0.219 43 A C 2.513 180.096 177.584 -0.003 0.000 1.156 43 A CA 1.868 53.903 52.037 -0.003 0.000 0.671 43 A CB -0.767 18.233 19.000 -0.001 0.000 0.794 43 A HN 0.720 nan 8.150 nan 0.000 0.459 44 S N -0.565 115.132 115.700 -0.005 0.000 2.404 44 S HA -0.121 4.349 4.470 -0.000 0.000 0.223 44 S C 1.773 176.370 174.600 -0.006 0.000 1.040 44 S CA 0.836 59.033 58.200 -0.005 0.000 0.957 44 S CB -0.497 62.700 63.200 -0.006 0.000 0.826 44 S HN 0.660 nan 8.310 nan 0.000 0.491 45 Q N 0.714 120.507 119.800 -0.011 0.000 2.435 45 Q HA 0.096 4.436 4.340 -0.000 0.000 0.207 45 Q C 1.667 177.662 176.000 -0.008 0.000 0.956 45 Q CA 0.556 56.350 55.803 -0.015 0.000 0.917 45 Q CB -0.174 28.547 28.738 -0.028 0.000 0.997 45 Q HN 0.374 nan 8.270 nan 0.000 0.497 46 K N 2.119 122.517 120.400 -0.003 0.000 1.977 46 K HA -0.278 4.042 4.320 -0.000 0.000 0.231 46 K C 1.917 178.525 176.600 0.012 0.000 1.040 46 K CA 2.154 58.443 56.287 0.003 0.000 1.029 46 K CB -0.972 31.531 32.500 0.005 0.000 0.737 46 K HN 0.181 nan 8.250 nan 0.000 0.446 47 A N 0.284 123.112 122.820 0.013 0.000 1.869 47 A HA -0.239 4.081 4.320 -0.000 0.000 0.218 47 A C 2.386 179.987 177.584 0.028 0.000 1.203 47 A CA 3.484 55.533 52.037 0.020 0.000 0.638 47 A CB -1.557 17.453 19.000 0.016 0.000 0.831 47 A HN 0.600 nan 8.150 nan 0.000 0.450 48 A N -1.110 121.724 122.820 0.022 0.000 1.971 48 A HA -0.198 4.122 4.320 -0.000 0.000 0.222 48 A C 2.122 179.734 177.584 0.047 0.000 1.182 48 A CA 2.185 54.239 52.037 0.028 0.000 0.649 48 A CB -0.530 18.476 19.000 0.010 0.000 0.818 48 A HN 0.696 nan 8.150 nan 0.000 0.458 49 I N -0.655 119.934 120.570 0.032 0.000 2.494 49 I HA -0.032 4.138 4.170 -0.000 0.000 0.250 49 I C 2.056 178.237 176.117 0.105 0.000 1.112 49 I CA 1.142 62.470 61.300 0.047 0.000 1.438 49 I CB -0.391 37.602 38.000 -0.011 0.000 1.111 49 I HN 0.406 nan 8.210 nan 0.000 0.431 50 E N 0.479 120.719 120.200 0.067 0.000 2.147 50 E HA -0.233 4.117 4.350 -0.000 0.000 0.199 50 E C 0.782 177.428 176.600 0.076 0.000 1.005 50 E CA 1.225 57.663 56.400 0.064 0.000 0.810 50 E CB -0.254 29.470 29.700 0.040 0.000 0.736 50 E HN 0.483 nan 8.360 nan 0.000 0.460 51 N N -0.569 118.179 118.700 0.080 0.000 2.322 51 N HA -0.019 4.721 4.740 -0.000 0.000 0.216 51 N C 0.363 175.937 175.510 0.105 0.000 1.144 51 N CA 0.239 53.331 53.050 0.070 0.000 0.830 51 N CB 0.413 38.930 38.487 0.051 0.000 1.034 51 N HN 0.337 nan 8.380 nan 0.000 0.484 52 Y N 0.055 120.354 120.300 -0.002 0.000 2.638 52 Y HA 0.250 4.800 4.550 -0.000 0.000 0.275 52 Y C 1.541 177.438 175.900 -0.006 0.000 1.122 52 Y CA 0.207 58.303 58.100 -0.008 0.000 1.266 52 Y CB 0.110 38.561 38.460 -0.015 0.000 1.317 52 Y HN -0.124 nan 8.280 nan 0.000 0.501 53 N N 0.962 119.776 118.700 0.190 0.000 2.084 53 N HA -0.194 4.546 4.740 -0.000 0.000 0.190 53 N C 1.637 177.130 175.510 -0.028 0.000 1.030 53 N CA 1.611 54.715 53.050 0.090 0.000 0.849 53 N CB -0.512 38.051 38.487 0.127 0.000 1.012 53 N HN 0.405 nan 8.380 nan 0.000 0.423 54 Q N 1.159 120.956 119.800 -0.004 0.000 1.998 54 Q HA -0.128 4.212 4.340 -0.000 0.000 0.209 54 Q C 2.089 178.060 176.000 -0.049 0.000 1.002 54 Q CA 1.298 57.093 55.803 -0.013 0.000 0.858 54 Q CB -0.766 27.972 28.738 0.000 0.000 0.932 54 Q HN 0.254 nan 8.270 nan 0.000 0.416 55 L N 1.012 122.180 121.223 -0.091 0.000 1.978 55 L HA -0.289 4.051 4.340 -0.000 0.000 0.218 55 L C 2.384 179.178 176.870 -0.126 0.000 1.075 55 L CA 2.659 57.430 54.840 -0.116 0.000 0.767 55 L CB -0.847 41.096 42.059 -0.193 0.000 0.890 55 L HN 0.400 nan 8.230 nan 0.000 0.434 56 K N -0.503 119.723 120.400 -0.289 0.000 2.059 56 K HA -0.327 3.993 4.320 -0.000 0.000 0.212 56 K C 2.080 178.669 176.600 -0.018 0.000 1.050 56 K CA 2.320 58.471 56.287 -0.227 0.000 0.927 56 K CB -0.392 31.931 32.500 -0.295 0.000 0.714 56 K HN 0.576 nan 8.250 nan 0.000 0.447 57 E N 0.476 120.664 120.200 -0.019 0.000 2.038 57 E HA -0.231 4.119 4.350 -0.000 0.000 0.195 57 E C 1.557 178.174 176.600 0.028 0.000 1.000 57 E CA 1.966 58.375 56.400 0.016 0.000 0.803 57 E CB -0.059 29.646 29.700 0.008 0.000 0.750 57 E HN 0.386 nan 8.360 nan 0.000 0.448 58 D N 0.031 120.441 120.400 0.018 0.000 2.088 58 D HA -0.243 4.397 4.640 -0.000 0.000 0.191 58 D C 1.834 178.152 176.300 0.031 0.000 0.992 58 D CA 1.567 55.577 54.000 0.015 0.000 0.831 58 D CB -1.080 39.725 40.800 0.008 0.000 0.973 58 D HN 0.341 nan 8.370 nan 0.000 0.447 59 Y N 2.178 122.437 120.300 -0.067 0.000 2.133 59 Y HA -0.350 4.200 4.550 -0.000 0.000 0.279 59 Y C 1.947 177.820 175.900 -0.045 0.000 1.209 59 Y CA 2.093 60.156 58.100 -0.061 0.000 1.152 59 Y CB -0.228 38.180 38.460 -0.086 0.000 0.961 59 Y HN -0.056 nan 8.280 nan 0.000 0.512 60 N N -0.359 118.431 118.700 0.150 0.000 2.080 60 N HA -0.174 4.566 4.740 -0.000 0.000 0.189 60 N C 2.040 177.516 175.510 -0.055 0.000 1.036 60 N CA 2.417 55.501 53.050 0.057 0.000 0.846 60 N CB -1.046 37.504 38.487 0.106 0.000 1.015 60 N HN 0.646 nan 8.380 nan 0.000 0.423 61 T N 0.643 115.179 114.554 -0.031 0.000 2.624 61 T HA -0.192 4.158 4.350 -0.000 0.000 0.268 61 T C 2.124 176.777 174.700 -0.079 0.000 1.041 61 T CA 1.131 63.206 62.100 -0.041 0.000 1.159 61 T CB -0.795 68.058 68.868 -0.026 0.000 0.863 61 T HN 0.019 nan 8.240 nan 0.000 0.434 62 L N 1.467 122.622 121.223 -0.112 0.000 1.990 62 L HA -0.026 4.314 4.340 -0.000 0.000 0.213 62 L C 2.742 179.505 176.870 -0.178 0.000 1.072 62 L CA 2.088 56.843 54.840 -0.142 0.000 0.755 62 L CB -0.908 41.045 42.059 -0.176 0.000 0.889 62 L HN 0.246 nan 8.230 nan 0.000 0.432 63 K N -0.622 119.615 120.400 -0.272 0.000 2.173 63 K HA -0.206 4.114 4.320 -0.000 0.000 0.207 63 K C 2.163 178.687 176.600 -0.127 0.000 1.046 63 K CA 1.575 57.713 56.287 -0.249 0.000 0.929 63 K CB -0.079 32.252 32.500 -0.283 0.000 0.720 63 K HN 0.297 nan 8.250 nan 0.000 0.453 64 R N -0.343 120.101 120.500 -0.093 0.000 2.055 64 R HA 0.000 4.340 4.340 -0.000 0.000 0.226 64 R C 2.096 178.365 176.300 -0.051 0.000 1.135 64 R CA 1.052 57.118 56.100 -0.056 0.000 0.959 64 R CB -0.234 30.043 30.300 -0.039 0.000 0.854 64 R HN 0.125 nan 8.270 nan 0.000 0.431 65 E N 1.219 121.387 120.200 -0.054 0.000 2.114 65 E HA -0.242 4.108 4.350 -0.000 0.000 0.199 65 E C 1.977 178.550 176.600 -0.045 0.000 1.008 65 E CA 1.106 57.480 56.400 -0.044 0.000 0.810 65 E CB -0.251 29.423 29.700 -0.044 0.000 0.739 65 E HN 0.279 nan 8.360 nan 0.000 0.456 66 L N 1.107 122.294 121.223 -0.060 0.000 2.056 66 L HA -0.159 4.181 4.340 -0.000 0.000 0.207 66 L C 2.331 179.175 176.870 -0.044 0.000 1.078 66 L CA 1.688 56.495 54.840 -0.055 0.000 0.749 66 L CB -0.298 41.717 42.059 -0.074 0.000 0.901 66 L HN 0.108 nan 8.230 nan 0.000 0.433 67 S N -1.504 114.168 115.700 -0.046 0.000 2.500 67 S HA -0.163 4.307 4.470 -0.000 0.000 0.239 67 S C 1.316 175.901 174.600 -0.025 0.000 0.989 67 S CA 1.237 59.417 58.200 -0.033 0.000 0.951 67 S CB -0.441 62.739 63.200 -0.032 0.000 0.759 67 S HN 0.538 nan 8.310 nan 0.000 0.523 68 D N 1.182 121.566 120.400 -0.026 0.000 2.414 68 D HA 0.120 4.760 4.640 -0.000 0.000 0.237 68 D C 2.085 178.374 176.300 -0.019 0.000 0.975 68 D CA 0.446 54.434 54.000 -0.021 0.000 0.917 68 D CB -0.327 40.461 40.800 -0.020 0.000 1.061 68 D HN 0.240 nan 8.370 nan 0.000 0.480 69 R N 1.556 122.042 120.500 -0.022 0.000 2.117 69 R HA -0.138 4.202 4.340 -0.000 0.000 0.243 69 R C 1.596 177.886 176.300 -0.017 0.000 1.143 69 R CA 1.367 57.456 56.100 -0.019 0.000 0.968 69 R CB -0.338 29.949 30.300 -0.022 0.000 0.863 69 R HN 0.095 nan 8.270 nan 0.000 0.444 70 D N -0.295 120.094 120.400 -0.018 0.000 2.097 70 D HA -0.155 4.485 4.640 -0.000 0.000 0.195 70 D C 1.342 177.635 176.300 -0.012 0.000 0.989 70 D CA 1.469 55.459 54.000 -0.015 0.000 0.827 70 D CB -0.291 40.499 40.800 -0.017 0.000 0.966 70 D HN 0.235 nan 8.370 nan 0.000 0.456 71 D N 0.744 121.136 120.400 -0.012 0.000 2.104 71 D HA -0.148 4.492 4.640 -0.000 0.000 0.194 71 D C 1.889 178.184 176.300 -0.009 0.000 0.994 71 D CA 1.087 55.081 54.000 -0.010 0.000 0.830 71 D CB 0.067 40.861 40.800 -0.010 0.000 0.959 71 D HN 0.287 nan 8.370 nan 0.000 0.452 72 E N -0.378 119.817 120.200 -0.010 0.000 2.038 72 E HA -0.149 4.201 4.350 -0.000 0.000 0.195 72 E C 2.353 178.948 176.600 -0.008 0.000 1.000 72 E CA 1.021 57.416 56.400 -0.009 0.000 0.803 72 E CB -0.083 29.611 29.700 -0.010 0.000 0.750 72 E HN 0.146 nan 8.360 nan 0.000 0.448 73 V N 1.689 121.598 119.914 -0.009 0.000 2.392 73 V HA -0.292 3.828 4.120 -0.000 0.000 0.249 73 V C 2.097 178.187 176.094 -0.007 0.000 1.059 73 V CA 1.876 64.171 62.300 -0.008 0.000 1.051 73 V CB -0.422 31.395 31.823 -0.009 0.000 0.658 73 V HN 0.220 nan 8.190 nan 0.000 0.455 74 K N -0.317 120.079 120.400 -0.007 0.000 2.057 74 K HA -0.176 4.144 4.320 -0.000 0.000 0.206 74 K C 2.397 178.995 176.600 -0.005 0.000 1.050 74 K CA 1.435 57.718 56.287 -0.005 0.000 0.935 74 K CB -0.254 32.243 32.500 -0.005 0.000 0.715 74 K HN 0.284 nan 8.250 nan 0.000 0.439 75 R N 1.089 121.586 120.500 -0.005 0.000 2.096 75 R HA -0.091 4.249 4.340 -0.000 0.000 0.235 75 R C 2.153 178.450 176.300 -0.004 0.000 1.127 75 R CA 1.147 57.244 56.100 -0.005 0.000 0.968 75 R CB -0.133 30.164 30.300 -0.005 0.000 0.861 75 R HN 0.142 nan 8.270 nan 0.000 0.440 76 L N -0.235 120.985 121.223 -0.005 0.000 2.072 76 L HA -0.086 4.254 4.340 -0.000 0.000 0.205 76 L C 2.581 179.449 176.870 -0.004 0.000 1.079 76 L CA 1.127 55.964 54.840 -0.004 0.000 0.752 76 L CB -0.291 41.765 42.059 -0.005 0.000 0.906 76 L HN 0.175 nan 8.230 nan 0.000 0.436 77 R N -0.064 120.434 120.500 -0.004 0.000 2.103 77 R HA -0.249 4.091 4.340 -0.000 0.000 0.242 77 R C 2.150 178.448 176.300 -0.003 0.000 1.142 77 R CA 1.867 57.965 56.100 -0.003 0.000 0.960 77 R CB -0.394 29.904 30.300 -0.003 0.000 0.858 77 R HN 0.447 nan 8.270 nan 0.000 0.439 78 E N 1.135 121.333 120.200 -0.003 0.000 2.005 78 E HA -0.249 4.101 4.350 -0.000 0.000 0.198 78 E C 1.333 177.932 176.600 -0.002 0.000 1.010 78 E CA 1.825 58.224 56.400 -0.003 0.000 0.825 78 E CB -0.090 29.608 29.700 -0.003 0.000 0.769 78 E HN 0.230 nan 8.360 nan 0.000 0.456 79 D N 0.715 121.113 120.400 -0.003 0.000 2.158 79 D HA -0.197 4.443 4.640 -0.000 0.000 0.197 79 D C 2.066 178.365 176.300 -0.002 0.000 0.995 79 D CA 1.203 55.202 54.000 -0.002 0.000 0.846 79 D CB -0.316 40.482 40.800 -0.003 0.000 0.941 79 D HN 0.350 nan 8.370 nan 0.000 0.456 80 I N 0.236 120.804 120.570 -0.002 0.000 2.830 80 I HA -0.129 4.041 4.170 -0.000 0.000 0.263 80 I C 1.962 178.077 176.117 -0.002 0.000 1.230 80 I CA 0.418 61.716 61.300 -0.002 0.000 1.480 80 I CB 0.148 38.147 38.000 -0.002 0.000 1.095 80 I HN -0.154 nan 8.210 nan 0.000 0.455 81 A N 0.770 123.589 122.820 -0.002 0.000 1.975 81 A HA -0.086 4.234 4.320 -0.000 0.000 0.215 81 A C 2.220 179.804 177.584 -0.001 0.000 1.170 81 A CA 0.789 52.825 52.037 -0.002 0.000 0.656 81 A CB -0.166 18.833 19.000 -0.002 0.000 0.821 81 A HN 0.349 nan 8.150 nan 0.000 0.449 82 K N -0.260 120.139 120.400 -0.001 0.000 1.980 82 K HA -0.141 4.179 4.320 -0.000 0.000 0.208 82 K C 2.006 178.606 176.600 -0.001 0.000 1.043 82 K CA 1.366 57.652 56.287 -0.001 0.000 0.938 82 K CB -0.240 32.259 32.500 -0.001 0.000 0.724 82 K HN 0.350 nan 8.250 nan 0.000 0.438 83 E N 1.636 121.835 120.200 -0.001 0.000 2.164 83 E HA -0.278 4.072 4.350 -0.000 0.000 0.206 83 E C 1.821 178.420 176.600 -0.001 0.000 1.032 83 E CA 1.634 58.033 56.400 -0.001 0.000 0.832 83 E CB -0.246 29.454 29.700 -0.001 0.000 0.742 83 E HN 0.226 nan 8.360 nan 0.000 0.460 84 N N -0.002 118.697 118.700 -0.001 0.000 2.171 84 N HA -0.141 4.599 4.740 -0.000 0.000 0.184 84 N C 0.976 176.486 175.510 -0.001 0.000 1.021 84 N CA 1.155 54.205 53.050 -0.001 0.000 0.854 84 N CB -0.081 38.406 38.487 -0.001 0.000 0.994 84 N HN 0.065 nan 8.380 nan 0.000 0.426 85 E N 0.059 120.258 120.200 -0.001 0.000 2.533 85 E HA 0.007 4.357 4.350 -0.000 0.000 0.201 85 E C 0.809 177.409 176.600 -0.000 0.000 1.097 85 E CA 0.163 56.563 56.400 -0.001 0.000 0.887 85 E CB 0.081 29.781 29.700 -0.001 0.000 0.855 85 E HN 0.335 nan 8.360 nan 0.000 0.540 86 L N -1.248 119.975 121.223 -0.000 0.000 2.663 86 L HA 0.209 4.549 4.340 -0.000 0.000 0.218 86 L C 2.057 178.926 176.870 -0.000 0.000 1.043 86 L CA 0.312 55.152 54.840 -0.000 0.000 0.876 86 L CB -0.201 41.858 42.059 -0.000 0.000 1.263 86 L HN -0.048 nan 8.230 nan 0.000 0.486 87 R N -0.706 119.794 120.500 -0.000 0.000 2.120 87 R HA -0.174 4.166 4.340 -0.000 0.000 0.234 87 R C 2.050 178.350 176.300 -0.000 0.000 1.123 87 R CA 1.962 58.062 56.100 -0.000 0.000 0.975 87 R CB -0.241 30.059 30.300 -0.000 0.000 0.866 87 R HN 0.314 nan 8.270 nan 0.000 0.446 88 T N 0.543 115.097 114.554 -0.000 0.000 2.737 88 T HA -0.058 4.292 4.350 -0.000 0.000 0.265 88 T C 1.654 176.354 174.700 0.000 0.000 1.038 88 T CA 1.159 63.259 62.100 -0.000 0.000 1.144 88 T CB 0.048 68.916 68.868 -0.000 0.000 0.866 88 T HN 0.185 nan 8.240 nan 0.000 0.434 89 K N 1.288 121.689 120.400 0.000 0.000 2.057 89 K HA 0.120 4.440 4.320 -0.000 0.000 0.207 89 K C 2.506 179.106 176.600 0.001 0.000 1.049 89 K CA 1.233 57.520 56.287 0.000 0.000 0.931 89 K CB -1.006 31.494 32.500 0.000 0.000 0.714 89 K HN 0.448 nan 8.250 nan 0.000 0.440 90 A N 1.963 124.784 122.820 0.001 0.000 1.841 90 A HA -0.212 4.108 4.320 -0.000 0.000 0.216 90 A C 2.058 179.643 177.584 0.001 0.000 1.199 90 A CA 1.771 53.808 52.037 0.001 0.000 0.621 90 A CB -0.664 18.337 19.000 0.001 0.000 0.835 90 A HN 0.397 nan 8.150 nan 0.000 0.445 91 E N -0.837 119.364 120.200 0.001 0.000 2.233 91 E HA -0.273 4.077 4.350 -0.000 0.000 0.199 91 E C 1.966 178.566 176.600 0.001 0.000 1.004 91 E CA 1.460 57.860 56.400 0.001 0.000 0.819 91 E CB -0.092 29.608 29.700 0.000 0.000 0.738 91 E HN 0.705 nan 8.360 nan 0.000 0.478 92 E N 1.011 121.211 120.200 0.001 0.000 2.008 92 E HA -0.150 4.200 4.350 -0.000 0.000 0.191 92 E C 1.792 178.393 176.600 0.001 0.000 0.986 92 E CA 1.210 57.611 56.400 0.001 0.000 0.807 92 E CB 0.054 29.754 29.700 0.001 0.000 0.766 92 E HN 0.213 nan 8.360 nan 0.000 0.450 93 E N 0.107 120.308 120.200 0.002 0.000 2.070 93 E HA -0.263 4.087 4.350 -0.000 0.000 0.197 93 E C 2.054 178.656 176.600 0.003 0.000 1.004 93 E CA 0.978 57.379 56.400 0.002 0.000 0.805 93 E CB -0.309 29.392 29.700 0.002 0.000 0.744 93 E HN 0.336 nan 8.360 nan 0.000 0.451 94 A N 1.282 124.104 122.820 0.002 0.000 2.042 94 A HA -0.300 4.020 4.320 -0.000 0.000 0.222 94 A C 1.829 179.415 177.584 0.003 0.000 1.167 94 A CA 2.272 54.310 52.037 0.003 0.000 0.649 94 A CB -0.417 18.584 19.000 0.002 0.000 0.809 94 A HN 0.271 nan 8.150 nan 0.000 0.457 95 D N -1.564 118.838 120.400 0.002 0.000 2.369 95 D HA -0.035 4.605 4.640 -0.000 0.000 0.231 95 D C 1.933 178.234 176.300 0.003 0.000 0.967 95 D CA 1.072 55.073 54.000 0.002 0.000 0.905 95 D CB -0.173 40.628 40.800 0.001 0.000 1.044 95 D HN 0.341 nan 8.370 nan 0.000 0.487 96 K N 0.258 120.659 120.400 0.002 0.000 2.113 96 K HA -0.161 4.159 4.320 -0.000 0.000 0.208 96 K C 1.827 178.429 176.600 0.004 0.000 1.047 96 K CA 1.126 57.415 56.287 0.003 0.000 0.928 96 K CB -0.258 32.243 32.500 0.002 0.000 0.716 96 K HN 0.303 nan 8.250 nan 0.000 0.446 97 L N 0.736 121.961 121.223 0.004 0.000 2.611 97 L HA 0.087 4.427 4.340 -0.000 0.000 0.229 97 L C 1.264 178.138 176.870 0.007 0.000 1.137 97 L CA 0.155 54.998 54.840 0.005 0.000 0.901 97 L CB -0.061 42.001 42.059 0.005 0.000 1.098 97 L HN 0.199 nan 8.230 nan 0.000 0.456 98 N N -0.077 118.626 118.700 0.006 0.000 2.220 98 N HA -0.081 4.659 4.740 -0.000 0.000 0.195 98 N C 1.415 176.928 175.510 0.006 0.000 1.123 98 N CA 0.177 53.231 53.050 0.006 0.000 0.874 98 N CB 0.420 38.910 38.487 0.004 0.000 0.995 98 N HN 0.430 nan 8.380 nan 0.000 0.498 99 K N 1.123 121.526 120.400 0.005 0.000 2.078 99 K HA 0.050 4.370 4.320 -0.000 0.000 0.203 99 K C 1.306 177.910 176.600 0.007 0.000 1.043 99 K CA 0.642 56.932 56.287 0.005 0.000 0.960 99 K CB 0.056 32.558 32.500 0.004 0.000 0.761 99 K HN 0.061 nan 8.250 nan 0.000 0.448 100 E N 0.734 120.939 120.200 0.008 0.000 2.233 100 E HA -0.200 4.150 4.350 -0.000 0.000 0.199 100 E C 1.913 178.522 176.600 0.014 0.000 1.004 100 E CA 1.265 57.671 56.400 0.010 0.000 0.819 100 E CB -0.111 29.594 29.700 0.009 0.000 0.738 100 E HN 0.131 nan 8.360 nan 0.000 0.478 101 V N 1.401 121.324 119.914 0.015 0.000 2.233 101 V HA -0.320 3.800 4.120 -0.000 0.000 0.247 101 V C 2.424 178.532 176.094 0.023 0.000 1.050 101 V CA 2.262 64.574 62.300 0.021 0.000 1.010 101 V CB -0.612 31.222 31.823 0.019 0.000 0.637 101 V HN 0.322 nan 8.190 nan 0.000 0.444 102 E N 0.005 120.213 120.200 0.014 0.000 2.164 102 E HA -0.319 4.031 4.350 -0.000 0.000 0.206 102 E C 1.696 178.306 176.600 0.016 0.000 1.032 102 E CA 2.193 58.599 56.400 0.010 0.000 0.832 102 E CB -0.115 29.587 29.700 0.003 0.000 0.742 102 E HN 0.732 nan 8.360 nan 0.000 0.460 103 D N 0.133 120.545 120.400 0.019 0.000 2.128 103 D HA -0.142 4.498 4.640 -0.000 0.000 0.213 103 D C 2.117 178.440 176.300 0.039 0.000 0.983 103 D CA 0.845 54.860 54.000 0.024 0.000 0.889 103 D CB -0.899 39.912 40.800 0.018 0.000 1.018 103 D HN 0.163 nan 8.370 nan 0.000 0.448 104 L N 1.131 122.375 121.223 0.036 0.000 2.167 104 L HA -0.364 3.976 4.340 -0.000 0.000 0.241 104 L C 2.504 179.417 176.870 0.071 0.000 1.123 104 L CA 3.708 58.573 54.840 0.043 0.000 0.849 104 L CB -1.568 40.513 42.059 0.036 0.000 0.947 104 L HN 0.308 nan 8.230 nan 0.000 0.449 105 T N -2.813 111.799 114.554 0.097 0.000 2.822 105 T HA -0.221 4.129 4.350 -0.000 0.000 0.270 105 T C 1.751 176.602 174.700 0.251 0.000 1.064 105 T CA 1.627 63.841 62.100 0.190 0.000 1.131 105 T CB -1.107 67.870 68.868 0.181 0.000 0.858 105 T HN 0.598 nan 8.240 nan 0.000 0.483 106 A N 1.814 124.714 122.820 0.133 0.000 1.845 106 A HA -0.011 4.309 4.320 -0.000 0.000 0.215 106 A C 2.764 180.430 177.584 0.138 0.000 1.195 106 A CA 1.975 54.080 52.037 0.114 0.000 0.616 106 A CB -1.237 17.795 19.000 0.052 0.000 0.832 106 A HN 0.535 nan 8.150 nan 0.000 0.443 107 S N -0.327 115.427 115.700 0.090 0.000 2.359 107 S HA -0.208 4.262 4.470 -0.000 0.000 0.222 107 S C 1.890 176.529 174.600 0.065 0.000 1.038 107 S CA 1.586 59.825 58.200 0.064 0.000 1.051 107 S CB -0.700 62.523 63.200 0.038 0.000 0.944 107 S HN 0.484 nan 8.310 nan 0.000 0.433 108 L N 0.834 122.090 121.223 0.056 0.000 2.030 108 L HA -0.194 4.146 4.340 -0.000 0.000 0.222 108 L C 1.962 178.787 176.870 -0.075 0.000 1.082 108 L CA 1.952 56.779 54.840 -0.021 0.000 0.785 108 L CB -0.858 41.187 42.059 -0.025 0.000 0.895 108 L HN 0.277 nan 8.230 nan 0.000 0.439 109 F N -0.648 119.301 119.950 -0.003 0.000 2.259 109 F HA -0.118 4.409 4.527 0.000 0.000 0.298 109 F C 2.291 178.088 175.800 -0.004 0.000 1.088 109 F CA 1.494 59.492 58.000 -0.003 0.000 1.358 109 F CB -0.474 38.524 39.000 -0.003 0.000 1.040 109 F HN 0.296 nan 8.300 nan 0.000 0.505 110 D N -0.006 120.494 120.400 0.166 0.000 2.077 110 D HA -0.177 4.463 4.640 -0.000 0.000 0.193 110 D C 2.141 178.470 176.300 0.048 0.000 0.989 110 D CA 1.568 55.625 54.000 0.094 0.000 0.831 110 D CB -0.062 40.777 40.800 0.065 0.000 0.979 110 D HN -0.009 nan 8.370 nan 0.000 0.449 111 E N 0.488 120.703 120.200 0.025 0.000 2.048 111 E HA -0.277 4.073 4.350 -0.000 0.000 0.202 111 E C 2.088 178.682 176.600 -0.011 0.000 1.021 111 E CA 1.230 57.632 56.400 0.003 0.000 0.825 111 E CB -0.871 28.824 29.700 -0.008 0.000 0.756 111 E HN 0.402 nan 8.360 nan 0.000 0.454 112 A N 2.407 125.204 122.820 -0.039 0.000 1.862 112 A HA -0.322 3.998 4.320 -0.000 0.000 0.217 112 A C 1.905 179.477 177.584 -0.021 0.000 1.251 112 A CA 2.253 54.253 52.037 -0.062 0.000 0.673 112 A CB -1.100 17.811 19.000 -0.150 0.000 0.843 112 A HN 0.265 nan 8.150 nan 0.000 0.458 113 N N 0.656 119.363 118.700 0.011 0.000 2.150 113 N HA -0.214 4.526 4.740 -0.000 0.000 0.196 113 N C 0.948 176.469 175.510 0.018 0.000 0.982 113 N CA 1.648 54.720 53.050 0.037 0.000 0.896 113 N CB -1.381 37.150 38.487 0.074 0.000 1.077 113 N HN 0.634 nan 8.380 nan 0.000 0.621 117 A N 0.764 123.585 122.820 0.002 0.000 1.916 117 A HA -0.424 3.895 4.320 -0.000 0.000 0.224 117 A C 1.578 179.163 177.584 0.001 0.000 1.366 117 A CA 3.369 55.404 52.037 -0.002 0.000 0.692 117 A CB -1.117 17.881 19.000 -0.003 0.000 0.841 117 A HN 0.716 nan 8.150 nan 0.000 0.480 118 D N -0.610 119.793 120.400 0.004 0.000 2.137 118 D HA -0.102 4.538 4.640 -0.000 0.000 0.189 118 D C 2.332 178.642 176.300 0.015 0.000 0.998 118 D CA 2.161 56.167 54.000 0.009 0.000 0.839 118 D CB -0.613 40.192 40.800 0.008 0.000 0.962 118 D HN 0.525 nan 8.370 nan 0.000 0.446 119 A N 1.056 123.884 122.820 0.013 0.000 1.884 119 A HA -0.282 4.038 4.320 -0.000 0.000 0.219 119 A C 2.094 179.695 177.584 0.028 0.000 1.197 119 A CA 2.097 54.144 52.037 0.018 0.000 0.637 119 A CB -0.606 18.401 19.000 0.012 0.000 0.827 119 A HN 0.170 nan 8.150 nan 0.000 0.450 120 R N -0.235 120.280 120.500 0.025 0.000 2.139 120 R HA -0.156 4.184 4.340 -0.000 0.000 0.243 120 R C 2.038 178.375 176.300 0.062 0.000 1.145 120 R CA 1.619 57.741 56.100 0.036 0.000 0.976 120 R CB -0.422 29.888 30.300 0.016 0.000 0.866 120 R HN 0.604 nan 8.270 nan 0.000 0.449 121 K N 0.965 121.395 120.400 0.049 0.000 2.044 121 K HA -0.076 4.244 4.320 -0.000 0.000 0.204 121 K C 1.898 178.570 176.600 0.120 0.000 1.049 121 K CA 0.872 57.209 56.287 0.083 0.000 0.945 121 K CB -0.001 32.524 32.500 0.042 0.000 0.724 121 K HN 0.223 nan 8.250 nan 0.000 0.440 122 E N 0.818 121.061 120.200 0.071 0.000 2.331 122 E HA -0.225 4.125 4.350 -0.000 0.000 0.199 122 E C 1.804 178.440 176.600 0.059 0.000 1.008 122 E CA 1.021 57.455 56.400 0.057 0.000 0.843 122 E CB 0.101 29.822 29.700 0.035 0.000 0.761 122 E HN 0.203 nan 8.360 nan 0.000 0.507 123 K N -0.199 120.247 120.400 0.078 0.000 2.099 123 K HA -0.109 4.211 4.320 -0.000 0.000 0.203 123 K C 2.001 178.652 176.600 0.085 0.000 1.047 123 K CA 0.286 56.613 56.287 0.066 0.000 0.963 123 K CB -0.120 32.419 32.500 0.065 0.000 0.759 123 K HN -0.010 nan 8.250 nan 0.000 0.451 124 Y N 1.554 121.856 120.300 0.002 0.000 2.069 124 Y HA -0.342 4.208 4.550 -0.000 0.000 0.278 124 Y C 2.002 177.903 175.900 0.002 0.000 1.175 124 Y CA 1.970 60.072 58.100 0.002 0.000 1.134 124 Y CB -0.746 37.715 38.460 0.003 0.000 0.965 124 Y HN 0.210 nan 8.280 nan 0.000 0.498 125 A N 0.609 123.475 122.820 0.077 0.000 1.870 125 A HA -0.294 4.026 4.320 -0.000 0.000 0.219 125 A C 2.382 179.914 177.584 -0.087 0.000 1.224 125 A CA 2.545 54.576 52.037 -0.010 0.000 0.650 125 A CB -1.417 17.609 19.000 0.042 0.000 0.836 125 A HN 0.595 nan 8.150 nan 0.000 0.454 126 I N -0.657 119.886 120.570 -0.046 0.000 2.091 126 I HA -0.346 3.824 4.170 -0.000 0.000 0.239 126 I C 2.557 178.616 176.117 -0.097 0.000 1.061 126 I CA 2.064 63.333 61.300 -0.053 0.000 1.317 126 I CB -0.707 37.278 38.000 -0.025 0.000 1.031 126 I HN 0.496 nan 8.210 nan 0.000 0.401 127 E N 0.603 120.732 120.200 -0.118 0.000 2.200 127 E HA -0.297 4.053 4.350 -0.000 0.000 0.211 127 E C 2.147 178.623 176.600 -0.208 0.000 1.048 127 E CA 1.903 58.210 56.400 -0.155 0.000 0.851 127 E CB -0.283 29.307 29.700 -0.183 0.000 0.747 127 E HN 0.543 nan 8.360 nan 0.000 0.462 128 I N 0.761 121.151 120.570 -0.300 0.000 2.110 128 I HA -0.301 3.869 4.170 -0.000 0.000 0.236 128 I C 2.446 178.482 176.117 -0.135 0.000 1.068 128 I CA 1.020 62.167 61.300 -0.255 0.000 1.333 128 I CB -0.328 37.505 38.000 -0.280 0.000 1.054 128 I HN 0.123 nan 8.210 nan 0.000 0.402 129 L N 0.704 121.864 121.223 -0.105 0.000 2.089 129 L HA -0.313 4.027 4.340 -0.000 0.000 0.213 129 L C 2.446 179.284 176.870 -0.054 0.000 1.079 129 L CA 1.490 56.292 54.840 -0.064 0.000 0.758 129 L CB -1.148 40.882 42.059 -0.048 0.000 0.891 129 L HN 0.512 nan 8.230 nan 0.000 0.433 130 N N 1.223 119.886 118.700 -0.061 0.000 2.028 130 N HA -0.213 4.527 4.740 -0.000 0.000 0.194 130 N C 1.760 177.244 175.510 -0.045 0.000 1.050 130 N CA 1.703 54.725 53.050 -0.047 0.000 0.848 130 N CB -0.035 38.424 38.487 -0.047 0.000 1.038 130 N HN 0.304 nan 8.380 nan 0.000 0.423 131 K N 0.469 120.835 120.400 -0.057 0.000 2.127 131 K HA -0.173 4.147 4.320 -0.000 0.000 0.208 131 K C 2.333 178.910 176.600 -0.038 0.000 1.047 131 K CA 1.369 57.628 56.287 -0.047 0.000 0.927 131 K CB -0.091 32.372 32.500 -0.060 0.000 0.716 131 K HN 0.299 nan 8.250 nan 0.000 0.450 132 R N 0.776 121.251 120.500 -0.042 0.000 2.092 132 R HA -0.090 4.250 4.340 -0.000 0.000 0.226 132 R C 2.463 178.748 176.300 -0.024 0.000 1.140 132 R CA 1.536 57.617 56.100 -0.032 0.000 0.910 132 R CB -0.801 29.479 30.300 -0.033 0.000 0.822 132 R HN 0.128 nan 8.270 nan 0.000 0.433 133 L N 0.675 121.884 121.223 -0.024 0.000 2.051 133 L HA -0.245 4.095 4.340 -0.000 0.000 0.214 133 L C 2.486 179.346 176.870 -0.016 0.000 1.076 133 L CA 1.742 56.571 54.840 -0.018 0.000 0.758 133 L CB -1.302 40.746 42.059 -0.018 0.000 0.890 133 L HN 0.363 nan 8.230 nan 0.000 0.433 134 T N -0.621 113.921 114.554 -0.019 0.000 2.778 134 T HA -0.224 4.126 4.350 -0.000 0.000 0.269 134 T C 1.680 176.373 174.700 -0.013 0.000 1.050 134 T CA 1.832 63.923 62.100 -0.016 0.000 1.137 134 T CB -0.172 68.686 68.868 -0.018 0.000 0.860 134 T HN 0.524 nan 8.240 nan 0.000 0.468 135 E N 0.192 120.383 120.200 -0.014 0.000 2.290 135 E HA 0.062 4.412 4.350 -0.000 0.000 0.197 135 E C 2.154 178.748 176.600 -0.010 0.000 0.948 135 E CA 0.005 56.398 56.400 -0.011 0.000 0.895 135 E CB -0.072 29.621 29.700 -0.011 0.000 0.865 135 E HN 0.416 nan 8.360 nan 0.000 0.486 136 Q N 0.824 120.617 119.800 -0.011 0.000 2.443 136 Q HA -0.163 4.177 4.340 -0.000 0.000 0.213 136 Q C 1.795 177.790 176.000 -0.008 0.000 0.982 136 Q CA 0.632 56.429 55.803 -0.009 0.000 0.894 136 Q CB 0.179 28.911 28.738 -0.011 0.000 0.947 136 Q HN 0.190 nan 8.270 nan 0.000 0.480 137 L N -0.343 120.875 121.223 -0.008 0.000 2.187 137 L HA 0.061 4.401 4.340 -0.000 0.000 0.197 137 L C 2.315 179.181 176.870 -0.006 0.000 1.090 137 L CA 1.329 56.165 54.840 -0.007 0.000 0.781 137 L CB -0.615 41.439 42.059 -0.008 0.000 0.956 137 L HN 0.034 nan 8.230 nan 0.000 0.463 138 R N -0.110 120.386 120.500 -0.006 0.000 2.190 138 R HA -0.271 4.069 4.340 -0.000 0.000 0.255 138 R C 2.028 178.325 176.300 -0.004 0.000 1.143 138 R CA 2.441 58.538 56.100 -0.005 0.000 0.965 138 R CB -0.369 29.928 30.300 -0.005 0.000 0.889 138 R HN 0.582 nan 8.270 nan 0.000 0.448 139 E N 0.184 120.381 120.200 -0.004 0.000 2.005 139 E HA -0.229 4.121 4.350 -0.000 0.000 0.198 139 E C 1.992 178.590 176.600 -0.003 0.000 1.010 139 E CA 1.369 57.766 56.400 -0.004 0.000 0.825 139 E CB -0.176 29.522 29.700 -0.004 0.000 0.769 139 E HN 0.267 nan 8.360 nan 0.000 0.456 140 K N 1.071 121.469 120.400 -0.003 0.000 2.077 140 K HA -0.199 4.121 4.320 -0.000 0.000 0.213 140 K C 1.670 178.269 176.600 -0.002 0.000 1.051 140 K CA 1.252 57.538 56.287 -0.003 0.000 0.929 140 K CB -0.699 31.799 32.500 -0.003 0.000 0.715 140 K HN 0.201 nan 8.250 nan 0.000 0.451 141 D N 0.158 120.556 120.400 -0.003 0.000 2.311 141 D HA -0.085 4.555 4.640 -0.000 0.000 0.212 141 D C 1.520 177.819 176.300 -0.002 0.000 0.972 141 D CA 0.973 54.972 54.000 -0.002 0.000 0.887 141 D CB 0.124 40.923 40.800 -0.003 0.000 0.915 141 D HN 0.265 nan 8.370 nan 0.000 0.497 142 T N 0.642 115.195 114.554 -0.002 0.000 2.852 142 T HA 0.028 4.378 4.350 -0.000 0.000 0.256 142 T C 2.258 176.958 174.700 -0.001 0.000 1.038 142 T CA 0.131 62.230 62.100 -0.001 0.000 1.141 142 T CB 0.017 68.884 68.868 -0.001 0.000 0.869 142 T HN 0.102 nan 8.240 nan 0.000 0.439 143 L N 0.994 122.216 121.223 -0.001 0.000 2.021 143 L HA -0.143 4.197 4.340 -0.000 0.000 0.215 143 L C 2.530 179.399 176.870 -0.001 0.000 1.074 143 L CA 1.465 56.305 54.840 -0.001 0.000 0.760 143 L CB -0.816 41.243 42.059 -0.001 0.000 0.889 143 L HN 0.251 nan 8.230 nan 0.000 0.433 144 L N -0.407 120.816 121.223 -0.001 0.000 2.046 144 L HA -0.207 4.133 4.340 -0.000 0.000 0.208 144 L C 1.896 178.766 176.870 0.000 0.000 1.077 144 L CA 1.595 56.435 54.840 -0.000 0.000 0.747 144 L CB -0.321 41.738 42.059 -0.001 0.000 0.896 144 L HN 0.248 nan 8.230 nan 0.000 0.432 145 D N -1.042 119.358 120.400 0.000 0.000 2.352 145 D HA -0.049 4.591 4.640 -0.000 0.000 0.232 145 D C 1.297 177.597 176.300 0.001 0.000 1.055 145 D CA 0.601 54.601 54.000 0.001 0.000 0.891 145 D CB 0.541 41.341 40.800 0.000 0.000 0.897 145 D HN 0.431 nan 8.370 nan 0.000 0.529 146 T N -0.380 114.175 114.554 0.001 0.000 3.114 146 T HA 0.036 4.386 4.350 -0.000 0.000 0.240 146 T C 1.872 176.573 174.700 0.001 0.000 0.983 146 T CA -0.207 61.894 62.100 0.001 0.000 1.151 146 T CB 0.414 69.282 68.868 0.000 0.000 0.974 146 T HN -0.040 nan 8.240 nan 0.000 0.442 147 L N 1.722 122.945 121.223 0.001 0.000 2.012 147 L HA -0.104 4.236 4.340 -0.000 0.000 0.210 147 L C 2.738 179.609 176.870 0.002 0.000 1.073 147 L CA 1.791 56.631 54.840 0.001 0.000 0.748 147 L CB -1.319 40.740 42.059 0.000 0.000 0.891 147 L HN 0.280 nan 8.230 nan 0.000 0.431 148 T N -0.630 113.926 114.554 0.002 0.000 2.778 148 T HA -0.224 4.126 4.350 -0.000 0.000 0.269 148 T C 1.924 176.627 174.700 0.004 0.000 1.050 148 T CA 1.269 63.371 62.100 0.003 0.000 1.137 148 T CB -0.225 68.645 68.868 0.003 0.000 0.860 148 T HN 0.217 nan 8.240 nan 0.000 0.468 149 L N 0.025 121.250 121.223 0.004 0.000 2.249 149 L HA 0.010 4.350 4.340 -0.000 0.000 0.207 149 L C 2.690 179.563 176.870 0.004 0.000 1.090 149 L CA 0.898 55.741 54.840 0.004 0.000 0.802 149 L CB -0.249 41.812 42.059 0.003 0.000 0.947 149 L HN 0.300 nan 8.230 nan 0.000 0.453 150 Q N -0.191 119.611 119.800 0.003 0.000 2.030 150 Q HA -0.249 4.091 4.340 -0.000 0.000 0.204 150 Q C 2.194 178.196 176.000 0.002 0.000 0.986 150 Q CA 1.674 57.478 55.803 0.002 0.000 0.843 150 Q CB -0.114 28.625 28.738 0.000 0.000 0.904 150 Q HN 0.486 nan 8.270 nan 0.000 0.420 151 L N 0.693 121.918 121.223 0.003 0.000 1.937 151 L HA -0.253 4.087 4.340 -0.000 0.000 0.213 151 L C 2.561 179.436 176.870 0.008 0.000 1.077 151 L CA 1.595 56.437 54.840 0.003 0.000 0.758 151 L CB -0.766 41.295 42.059 0.004 0.000 0.888 151 L HN 0.264 nan 8.230 nan 0.000 0.433 152 K N 0.062 120.468 120.400 0.011 0.000 2.192 152 K HA -0.320 4.000 4.320 -0.000 0.000 0.214 152 K C 1.765 178.375 176.600 0.017 0.000 1.046 152 K CA 2.377 58.673 56.287 0.016 0.000 0.937 152 K CB -0.228 32.279 32.500 0.013 0.000 0.734 152 K HN 0.361 nan 8.250 nan 0.000 0.473 153 N N 0.265 118.972 118.700 0.011 0.000 2.270 153 N HA -0.067 4.673 4.740 -0.000 0.000 0.181 153 N C 1.805 177.321 175.510 0.009 0.000 1.016 153 N CA 1.136 54.192 53.050 0.010 0.000 0.870 153 N CB -0.028 38.463 38.487 0.007 0.000 0.979 153 N HN 0.307 nan 8.380 nan 0.000 0.431 154 L N 0.615 121.841 121.223 0.004 0.000 2.127 154 L HA 0.046 4.386 4.340 -0.000 0.000 0.203 154 L C 2.023 178.889 176.870 -0.007 0.000 1.080 154 L CA 0.583 55.420 54.840 -0.004 0.000 0.768 154 L CB -0.355 41.697 42.059 -0.010 0.000 0.924 154 L HN 0.017 nan 8.230 nan 0.000 0.444 155 K N 0.935 121.336 120.400 0.002 0.000 2.640 155 K HA -0.183 4.137 4.320 -0.000 0.000 0.193 155 K C 1.785 178.421 176.600 0.060 0.000 1.036 155 K CA 0.852 57.145 56.287 0.011 0.000 0.962 155 K CB 0.147 32.669 32.500 0.036 0.000 0.791 155 K HN 0.185 nan 8.250 nan 0.000 0.491 156 K N -0.661 119.765 120.400 0.044 0.000 2.403 156 K HA 0.080 4.400 4.320 -0.000 0.000 0.199 156 K C 0.350 176.977 176.600 0.046 0.000 1.199 156 K CA -0.043 56.284 56.287 0.067 0.000 0.924 156 K CB 0.605 33.132 32.500 0.045 0.000 1.137 156 K HN -0.097 nan 8.250 nan 0.000 0.510 160 S N -1.244 114.502 115.700 0.077 0.000 3.730 160 S HA 0.182 4.652 4.470 -0.000 0.000 0.218 160 S C 1.680 176.298 174.600 0.029 0.000 1.053 160 S CA -0.107 58.123 58.200 0.050 0.000 0.878 160 S CB 0.470 63.691 63.200 0.035 0.000 1.064 160 S HN 0.046 nan 8.310 nan 0.000 0.583 161 L N 2.199 123.429 121.223 0.012 0.000 1.899 161 L HA 0.027 4.367 4.340 -0.000 0.000 0.223 161 L C 0.994 177.867 176.870 0.004 0.000 1.088 161 L CA 1.526 56.368 54.840 0.003 0.000 0.788 161 L CB -0.807 41.248 42.059 -0.007 0.000 0.889 161 L HN 0.415 nan 8.230 nan 0.000 0.431 162 D N 0.000 120.396 120.400 -0.007 0.000 6.856 162 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 162 D CA 0.000 53.996 54.000 -0.006 0.000 0.868 162 D CB 0.000 40.789 40.800 -0.019 0.000 0.688 162 D HN 0.000 nan 8.370 nan 0.000 0.683