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 2f7n_1_A DATA FIRST_RESID 32 DATA SEQUENCE ADHADAAHLG TVNNALVNHH YLEEKEFQTV AETLQRNLAT TISLYLKFKK DATA SEQUENCE YHWDIRGRFF RDLHLAYDEF IAEIFPSIDE QAERLVALGG SPLAAPADLA DATA SEQUENCE RYSTVQVPQE TVRDARTQVA DLVQDLSRVG KGYRDDSQAC DEANDPVTAD DATA SEQUENCE MYNGYAATID KIRWMLQAIM DDERLD 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 32 A HA 0.000 nan 4.320 nan 0.000 0.244 32 A C 0.000 177.525 177.584 -0.098 0.000 1.274 32 A CA 0.000 52.003 52.037 -0.056 0.000 0.836 32 A CB 0.000 18.981 19.000 -0.032 0.000 0.831 33 D N -1.127 119.173 120.400 -0.167 0.000 2.407 33 D HA 0.111 4.751 4.640 0.000 0.000 0.208 33 D C 1.082 177.334 176.300 -0.080 0.000 1.083 33 D CA 0.260 54.195 54.000 -0.109 0.000 0.844 33 D CB 0.065 40.776 40.800 -0.147 0.000 0.967 33 D HN 0.470 nan 8.370 nan 0.000 0.506 34 H N -0.562 118.545 119.070 0.061 0.000 2.556 34 H HA 0.283 4.839 4.556 0.000 0.000 0.268 34 H C 1.464 176.805 175.328 0.021 0.000 0.996 34 H CA 0.946 57.029 56.048 0.058 0.000 1.157 34 H CB 0.427 30.244 29.762 0.092 0.000 1.355 34 H HN 0.238 nan 8.280 nan 0.000 0.597 35 A N 0.115 122.986 122.820 0.086 0.000 2.252 35 A HA -0.002 4.318 4.320 0.000 0.000 0.213 35 A C 0.730 178.442 177.584 0.212 0.000 1.188 35 A CA -0.173 51.903 52.037 0.066 0.000 0.863 35 A CB 0.368 19.334 19.000 -0.057 0.000 0.893 35 A HN 0.069 nan 8.150 nan 0.000 0.495 36 D N 0.670 121.243 120.400 0.289 0.000 2.343 36 D HA 0.456 5.096 4.640 0.000 0.000 0.255 36 D C 0.408 176.823 176.300 0.191 0.000 1.187 36 D CA 0.644 54.883 54.000 0.398 0.000 0.875 36 D CB 1.189 42.260 40.800 0.451 0.000 1.136 36 D HN 0.134 nan 8.370 nan 0.000 0.469 37 A N 3.143 126.010 122.820 0.079 0.000 2.589 37 A HA 0.468 4.788 4.320 0.000 0.000 0.283 37 A C 1.150 178.625 177.584 -0.181 0.000 1.187 37 A CA 0.225 52.252 52.037 -0.016 0.000 0.957 37 A CB 0.321 19.325 19.000 0.007 0.000 1.175 37 A HN 0.499 nan 8.150 nan 0.000 0.532 38 A N -0.528 122.039 122.820 -0.421 0.000 2.218 38 A HA 0.162 4.482 4.320 0.000 0.000 0.209 38 A C 0.993 178.106 177.584 -0.786 0.000 1.168 38 A CA 0.566 52.158 52.037 -0.741 0.000 0.804 38 A CB -0.350 17.908 19.000 -1.236 0.000 0.834 38 A HN 0.555 nan 8.150 nan 0.000 0.482 39 H N -0.897 118.126 119.070 -0.079 0.000 2.575 39 H HA 0.289 4.845 4.556 0.000 0.000 0.256 39 H C 0.951 176.266 175.328 -0.021 0.000 1.162 39 H CA -0.281 55.738 56.048 -0.048 0.000 0.969 39 H CB -0.120 29.628 29.762 -0.024 0.000 1.796 39 H HN 0.338 nan 8.280 nan 0.000 0.607 40 L N 0.178 121.418 121.223 0.028 0.000 2.201 40 L HA -0.018 4.322 4.340 0.000 0.000 0.212 40 L C 1.956 178.840 176.870 0.023 0.000 1.105 40 L CA 1.205 56.064 54.840 0.032 0.000 0.775 40 L CB -0.244 41.820 42.059 0.008 0.000 0.913 40 L HN 0.500 nan 8.230 nan 0.000 0.440 41 G N -0.088 108.717 108.800 0.008 0.000 2.175 41 G HA2 -0.330 3.630 3.960 0.000 0.000 0.265 41 G HA3 -0.330 3.630 3.960 0.000 0.000 0.265 41 G C 0.488 175.387 174.900 -0.001 0.000 0.979 41 G CA 0.758 45.861 45.100 0.005 0.000 0.663 41 G HN 0.352 nan 8.290 nan 0.000 0.533 42 T N -1.146 113.405 114.554 -0.004 0.000 2.824 42 T HA 0.532 4.882 4.350 0.000 0.000 0.277 42 T C 0.965 175.658 174.700 -0.012 0.000 0.975 42 T CA 0.280 62.378 62.100 -0.004 0.000 0.966 42 T CB 1.360 70.227 68.868 -0.001 0.000 1.054 42 T HN 0.980 nan 8.240 nan 0.000 0.533 43 V N 3.174 123.082 119.914 -0.010 0.000 2.788 43 V HA 0.129 4.249 4.120 0.000 0.000 0.307 43 V C 0.508 176.591 176.094 -0.018 0.000 1.069 43 V CA 0.966 63.258 62.300 -0.013 0.000 1.173 43 V CB -0.434 31.384 31.823 -0.009 0.000 0.925 43 V HN 1.185 nan 8.190 nan 0.000 0.492 44 N N 3.040 121.727 118.700 -0.022 0.000 2.741 44 N HA -0.211 4.529 4.740 0.000 0.000 0.251 44 N C 0.463 175.950 175.510 -0.038 0.000 1.112 44 N CA 1.196 54.229 53.050 -0.027 0.000 0.750 44 N CB -1.363 37.110 38.487 -0.022 0.000 1.119 44 N HN 0.827 nan 8.380 nan 0.000 0.561 45 N N -0.924 117.750 118.700 -0.043 0.000 2.159 45 N HA 0.433 5.173 4.740 0.000 0.000 0.217 45 N C 1.376 176.840 175.510 -0.077 0.000 1.223 45 N CA 0.475 53.488 53.050 -0.061 0.000 0.896 45 N CB 0.315 38.770 38.487 -0.054 0.000 1.064 45 N HN 0.352 nan 8.380 nan 0.000 0.518 46 A N 0.331 123.114 122.820 -0.061 0.000 1.948 46 A HA -0.089 4.231 4.320 0.000 0.000 0.220 46 A C 1.687 179.222 177.584 -0.081 0.000 1.177 46 A CA 1.114 53.113 52.037 -0.063 0.000 0.636 46 A CB -0.534 18.439 19.000 -0.045 0.000 0.815 46 A HN 0.350 nan 8.150 nan 0.000 0.449 47 L N -0.160 121.012 121.223 -0.086 0.000 2.509 47 L HA 0.063 4.403 4.340 0.000 0.000 0.222 47 L C 0.207 176.993 176.870 -0.139 0.000 1.123 47 L CA -0.385 54.395 54.840 -0.099 0.000 0.856 47 L CB -0.315 41.695 42.059 -0.083 0.000 0.985 47 L HN 0.053 nan 8.230 nan 0.000 0.456 48 V N 2.982 122.799 119.914 -0.160 0.000 2.617 48 V HA -0.019 4.101 4.120 0.000 0.000 0.304 48 V C 0.242 176.140 176.094 -0.326 0.000 1.040 48 V CA 0.355 62.522 62.300 -0.221 0.000 1.149 48 V CB -0.161 31.532 31.823 -0.218 0.000 0.914 48 V HN 0.616 nan 8.190 nan 0.000 0.487 49 N N 2.414 120.890 118.700 -0.373 0.000 3.106 49 N HA 0.306 5.046 4.740 0.000 0.000 0.253 49 N C -0.672 174.519 175.510 -0.530 0.000 1.506 49 N CA -0.964 51.780 53.050 -0.511 0.000 0.876 49 N CB 1.444 39.758 38.487 -0.288 0.000 1.452 49 N HN 0.495 nan 8.380 nan 0.000 0.542 50 H N -0.385 118.540 119.070 -0.241 0.000 2.605 50 H HA 0.206 4.762 4.556 0.000 0.000 0.308 50 H C 0.771 176.049 175.328 -0.083 0.000 1.080 50 H CA 0.164 56.081 56.048 -0.219 0.000 1.119 50 H CB -1.412 28.200 29.762 -0.250 0.000 1.479 50 H HN 0.744 nan 8.280 nan 0.000 0.537 51 H N 0.799 119.775 119.070 -0.157 0.000 1.452 51 H HA -0.374 4.182 4.556 0.000 0.000 0.090 51 H C 0.720 175.966 175.328 -0.135 0.000 0.964 51 H CA 1.916 57.831 56.048 -0.221 0.000 1.901 51 H CB -0.766 28.721 29.762 -0.459 0.000 2.257 51 H HN 0.460 nan 8.280 nan 0.000 0.961 52 Y N 0.793 121.029 120.300 -0.108 0.000 2.471 52 Y HA 0.456 5.007 4.550 0.000 0.000 0.286 52 Y C 0.455 176.340 175.900 -0.025 0.000 1.188 52 Y CA -0.191 57.833 58.100 -0.128 0.000 1.286 52 Y CB -0.302 37.979 38.460 -0.298 0.000 1.072 52 Y HN 0.141 nan 8.280 nan 0.000 0.517 53 L N 1.329 122.630 121.223 0.130 0.000 2.325 53 L HA 0.342 4.682 4.340 0.000 0.000 0.279 53 L C 0.378 177.346 176.870 0.164 0.000 1.054 53 L CA -0.932 54.018 54.840 0.182 0.000 0.804 53 L CB 1.090 43.254 42.059 0.176 0.000 1.200 53 L HN 0.052 nan 8.230 nan 0.000 0.436 54 E N 1.072 121.356 120.200 0.139 0.000 2.369 54 E HA -0.028 4.322 4.350 0.000 0.000 0.255 54 E C 0.568 177.258 176.600 0.150 0.000 1.172 54 E CA -0.146 56.330 56.400 0.126 0.000 0.932 54 E CB 0.881 30.636 29.700 0.090 0.000 1.040 54 E HN 0.494 nan 8.360 nan 0.000 0.454 55 E N 1.511 121.804 120.200 0.155 0.000 2.058 55 E HA -0.226 4.124 4.350 0.000 0.000 0.194 55 E C 1.642 178.320 176.600 0.130 0.000 0.997 55 E CA 1.937 58.443 56.400 0.175 0.000 0.801 55 E CB 0.021 29.812 29.700 0.153 0.000 0.746 55 E HN 0.393 nan 8.360 nan 0.000 0.450 56 K N 0.828 121.282 120.400 0.089 0.000 2.148 56 K HA -0.142 4.178 4.320 0.000 0.000 0.204 56 K C 1.782 178.410 176.600 0.046 0.000 1.050 56 K CA 1.614 57.936 56.287 0.059 0.000 0.942 56 K CB -0.360 32.164 32.500 0.039 0.000 0.724 56 K HN 0.271 nan 8.250 nan 0.000 0.446 57 E N 0.273 120.511 120.200 0.064 0.000 2.077 57 E HA -0.143 4.207 4.350 0.000 0.000 0.193 57 E C 1.901 178.520 176.600 0.031 0.000 0.989 57 E CA 1.218 57.649 56.400 0.051 0.000 0.800 57 E CB -0.373 29.373 29.700 0.078 0.000 0.746 57 E HN 0.342 nan 8.360 nan 0.000 0.452 58 F N 2.222 122.106 119.950 -0.111 0.000 2.134 58 F HA -0.219 4.308 4.527 -0.000 0.000 0.299 58 F C 2.235 177.931 175.800 -0.173 0.000 1.097 58 F CA 1.315 59.183 58.000 -0.220 0.000 1.264 58 F CB 0.039 38.677 39.000 -0.602 0.000 1.001 58 F HN -0.107 nan 8.300 nan 0.000 0.479 59 Q N 0.135 119.865 119.800 -0.116 0.000 2.096 59 Q HA -0.161 4.179 4.340 0.000 0.000 0.204 59 Q C 2.267 178.143 176.000 -0.207 0.000 0.982 59 Q CA 2.246 57.952 55.803 -0.163 0.000 0.850 59 Q CB -1.315 27.415 28.738 -0.014 0.000 0.901 59 Q HN 0.412 nan 8.270 nan 0.000 0.422 60 T N 1.091 115.567 114.554 -0.130 0.000 2.674 60 T HA -0.084 4.266 4.350 0.000 0.000 0.265 60 T C 2.146 176.775 174.700 -0.120 0.000 1.039 60 T CA 1.491 63.536 62.100 -0.091 0.000 1.150 60 T CB -0.297 68.548 68.868 -0.038 0.000 0.864 60 T HN 0.042 nan 8.240 nan 0.000 0.427 61 V N 1.790 121.606 119.914 -0.163 0.000 2.307 61 V HA -0.141 3.979 4.120 0.000 0.000 0.245 61 V C 2.923 178.877 176.094 -0.232 0.000 1.045 61 V CA 1.669 63.881 62.300 -0.146 0.000 1.024 61 V CB -1.261 30.480 31.823 -0.136 0.000 0.651 61 V HN 0.528 nan 8.190 nan 0.000 0.449 62 A N -0.460 122.040 122.820 -0.533 0.000 1.978 62 A HA -0.260 4.060 4.320 0.000 0.000 0.220 62 A C 2.311 179.720 177.584 -0.292 0.000 1.170 62 A CA 1.894 53.594 52.037 -0.561 0.000 0.636 62 A CB -0.476 17.853 19.000 -1.119 0.000 0.810 62 A HN 0.537 nan 8.150 nan 0.000 0.448 63 E N 0.305 120.365 120.200 -0.234 0.000 2.051 63 E HA -0.193 4.157 4.350 0.000 0.000 0.192 63 E C 2.281 178.831 176.600 -0.084 0.000 0.991 63 E CA 2.256 58.575 56.400 -0.135 0.000 0.799 63 E CB -0.521 29.125 29.700 -0.091 0.000 0.748 63 E HN 0.699 nan 8.360 nan 0.000 0.449 64 T N -0.574 113.956 114.554 -0.040 0.000 2.746 64 T HA -0.106 4.244 4.350 0.000 0.000 0.267 64 T C 2.383 177.128 174.700 0.076 0.000 1.039 64 T CA 1.339 63.449 62.100 0.015 0.000 1.142 64 T CB -0.573 68.375 68.868 0.135 0.000 0.866 64 T HN 0.131 nan 8.240 nan 0.000 0.444 65 L N 0.673 121.961 121.223 0.110 0.000 1.994 65 L HA -0.095 4.245 4.340 0.000 0.000 0.208 65 L C 3.199 180.084 176.870 0.026 0.000 1.071 65 L CA 1.796 56.717 54.840 0.134 0.000 0.745 65 L CB -0.638 41.455 42.059 0.055 0.000 0.892 65 L HN 0.325 nan 8.230 nan 0.000 0.431 66 Q N 0.477 120.235 119.800 -0.070 0.000 2.084 66 Q HA -0.240 4.100 4.340 0.000 0.000 0.202 66 Q C 2.182 178.122 176.000 -0.100 0.000 0.978 66 Q CA 1.764 57.486 55.803 -0.134 0.000 0.844 66 Q CB -0.193 28.371 28.738 -0.290 0.000 0.898 66 Q HN 0.276 nan 8.270 nan 0.000 0.426 67 R N -0.372 120.085 120.500 -0.073 0.000 2.073 67 R HA -0.112 4.229 4.340 0.000 0.000 0.234 67 R C 1.740 178.004 176.300 -0.059 0.000 1.134 67 R CA 1.759 57.846 56.100 -0.020 0.000 0.952 67 R CB -0.289 29.992 30.300 -0.032 0.000 0.850 67 R HN 0.316 nan 8.270 nan 0.000 0.433 68 N N 0.775 119.420 118.700 -0.091 0.000 2.244 68 N HA -0.159 4.581 4.740 0.000 0.000 0.183 68 N C 1.692 177.186 175.510 -0.026 0.000 1.016 68 N CA 0.947 53.923 53.050 -0.123 0.000 0.866 68 N CB -0.243 38.179 38.487 -0.108 0.000 0.980 68 N HN 0.199 nan 8.380 nan 0.000 0.430 69 L N 1.419 122.643 121.223 0.003 0.000 1.994 69 L HA -0.038 4.302 4.340 0.000 0.000 0.208 69 L C 2.178 179.038 176.870 -0.017 0.000 1.071 69 L CA 1.676 56.511 54.840 -0.008 0.000 0.745 69 L CB -1.065 40.988 42.059 -0.010 0.000 0.892 69 L HN 0.102 nan 8.230 nan 0.000 0.431 70 A N -1.572 121.249 122.820 0.001 0.000 1.908 70 A HA -0.222 4.098 4.320 0.000 0.000 0.218 70 A C 2.251 179.834 177.584 -0.001 0.000 1.181 70 A CA 2.410 54.462 52.037 0.025 0.000 0.627 70 A CB -1.274 17.779 19.000 0.089 0.000 0.818 70 A HN 0.551 nan 8.150 nan 0.000 0.445 71 T N -0.236 114.302 114.554 -0.027 0.000 2.708 71 T HA -0.122 4.228 4.350 0.000 0.000 0.266 71 T C 2.042 176.720 174.700 -0.036 0.000 1.037 71 T CA 1.946 64.013 62.100 -0.055 0.000 1.146 71 T CB -0.615 68.188 68.868 -0.109 0.000 0.865 71 T HN 0.573 nan 8.240 nan 0.000 0.435 72 T N 2.404 116.944 114.554 -0.022 0.000 2.652 72 T HA -0.015 4.335 4.350 0.000 0.000 0.267 72 T C 2.012 176.724 174.700 0.020 0.000 1.039 72 T CA 1.121 63.219 62.100 -0.004 0.000 1.153 72 T CB -0.523 68.312 68.868 -0.055 0.000 0.863 72 T HN 0.314 nan 8.240 nan 0.000 0.428 73 I N 1.229 121.798 120.570 -0.001 0.000 2.194 73 I HA -0.205 3.966 4.170 0.000 0.000 0.246 73 I C 2.681 178.870 176.117 0.120 0.000 1.093 73 I CA 1.082 62.421 61.300 0.064 0.000 1.355 73 I CB -0.430 37.589 38.000 0.033 0.000 1.046 73 I HN 0.190 nan 8.210 nan 0.000 0.413 74 S N 0.690 116.408 115.700 0.030 0.000 2.402 74 S HA -0.077 4.393 4.470 0.000 0.000 0.229 74 S C 1.989 176.534 174.600 -0.091 0.000 1.021 74 S CA 1.073 59.255 58.200 -0.030 0.000 0.974 74 S CB -0.250 62.916 63.200 -0.058 0.000 0.800 74 S HN 0.340 nan 8.310 nan 0.000 0.484 75 L N 0.050 121.235 121.223 -0.064 0.000 2.093 75 L HA -0.116 4.224 4.340 0.000 0.000 0.208 75 L C 2.366 179.233 176.870 -0.006 0.000 1.085 75 L CA 1.421 56.168 54.840 -0.155 0.000 0.755 75 L CB -0.540 41.496 42.059 -0.040 0.000 0.904 75 L HN 0.381 nan 8.230 nan 0.000 0.435 76 Y N 0.809 121.149 120.300 0.066 0.000 2.097 76 Y HA -0.272 4.278 4.550 0.000 0.000 0.282 76 Y C 2.238 178.152 175.900 0.023 0.000 1.152 76 Y CA 1.598 59.786 58.100 0.148 0.000 1.136 76 Y CB -0.526 38.037 38.460 0.172 0.000 0.975 76 Y HN -0.012 nan 8.280 nan 0.000 0.498 77 L N 0.452 121.432 121.223 -0.404 0.000 2.046 77 L HA -0.226 4.114 4.340 0.000 0.000 0.208 77 L C 2.708 179.310 176.870 -0.447 0.000 1.077 77 L CA 2.067 56.606 54.840 -0.502 0.000 0.747 77 L CB -0.614 41.329 42.059 -0.193 0.000 0.896 77 L HN 0.203 nan 8.230 nan 0.000 0.432 78 K N 0.127 120.282 120.400 -0.408 0.000 2.025 78 K HA -0.158 4.163 4.320 0.000 0.000 0.207 78 K C 2.161 178.397 176.600 -0.607 0.000 1.049 78 K CA 1.440 57.393 56.287 -0.556 0.000 0.933 78 K CB -0.212 31.937 32.500 -0.585 0.000 0.714 78 K HN 0.070 nan 8.250 nan 0.000 0.438 79 F N 1.311 120.995 119.950 -0.444 0.000 2.126 79 F HA -0.231 4.296 4.527 0.000 0.000 0.299 79 F C 2.441 177.927 175.800 -0.523 0.000 1.096 79 F CA 0.773 58.497 58.000 -0.460 0.000 1.255 79 F CB 0.071 38.931 39.000 -0.233 0.000 0.997 79 F HN -0.025 nan 8.300 nan 0.000 0.479 80 K N 0.546 120.647 120.400 -0.497 0.000 2.026 80 K HA -0.186 4.134 4.320 0.000 0.000 0.208 80 K C 1.946 177.971 176.600 -0.959 0.000 1.048 80 K CA 1.220 56.919 56.287 -0.980 0.000 0.929 80 K CB -0.561 31.126 32.500 -1.356 0.000 0.713 80 K HN 0.048 nan 8.250 nan 0.000 0.439 81 K N 0.540 120.607 120.400 -0.555 0.000 2.020 81 K HA -0.147 4.173 4.320 0.000 0.000 0.212 81 K C 2.114 178.762 176.600 0.080 0.000 1.050 81 K CA 1.655 57.872 56.287 -0.117 0.000 0.929 81 K CB -0.605 31.772 32.500 -0.204 0.000 0.714 81 K HN 0.297 nan 8.250 nan 0.000 0.443 82 Y N -1.196 119.042 120.300 -0.102 0.000 2.293 82 Y HA -0.228 4.322 4.550 0.000 0.000 0.291 82 Y C 2.473 178.498 175.900 0.208 0.000 1.137 82 Y CA 0.835 58.935 58.100 0.000 0.000 1.202 82 Y CB -0.184 38.136 38.460 -0.233 0.000 0.990 82 Y HN 0.396 nan 8.280 nan 0.000 0.537 83 H N -0.565 118.606 119.070 0.168 0.000 2.319 83 H HA -0.235 4.321 4.556 0.000 0.000 0.299 83 H C 1.749 177.258 175.328 0.302 0.000 1.092 83 H CA 2.341 58.489 56.048 0.166 0.000 1.302 83 H CB -0.405 29.186 29.762 -0.285 0.000 1.373 83 H HN 0.211 nan 8.280 nan 0.000 0.497 84 W N 0.580 122.050 121.300 0.282 0.000 2.436 84 W HA -0.008 4.652 4.660 -0.000 0.000 0.284 84 W C 1.302 177.950 176.519 0.216 0.000 1.225 84 W CA 0.717 58.188 57.345 0.209 0.000 1.271 84 W CB -0.412 29.159 29.460 0.184 0.000 1.114 84 W HN 0.363 nan 8.180 nan 0.000 0.559 85 D N -0.144 120.524 120.400 0.447 0.000 2.346 85 D HA 0.016 4.656 4.640 0.000 0.000 0.206 85 D C 0.722 177.201 176.300 0.297 0.000 1.001 85 D CA 0.089 54.291 54.000 0.337 0.000 0.871 85 D CB 0.036 41.023 40.800 0.313 0.000 0.943 85 D HN -0.047 nan 8.370 nan 0.000 0.518 86 I N 1.365 122.131 120.570 0.327 0.000 2.752 86 I HA -0.003 4.167 4.170 0.000 0.000 0.287 86 I C 0.211 176.559 176.117 0.385 0.000 1.188 86 I CA 0.394 61.866 61.300 0.288 0.000 1.427 86 I CB 0.194 38.333 38.000 0.232 0.000 1.365 86 I HN -0.193 nan 8.210 nan 0.000 0.585 87 R N 3.983 124.648 120.500 0.275 0.000 2.817 87 R HA 0.807 5.147 4.340 0.000 0.000 0.268 87 R C -0.450 175.954 176.300 0.174 0.000 1.027 87 R CA -0.644 55.587 56.100 0.217 0.000 0.928 87 R CB 1.801 32.159 30.300 0.098 0.000 1.228 87 R HN 1.009 nan 8.270 nan 0.000 0.469 88 G N 0.417 109.276 108.800 0.098 0.000 2.525 88 G HA2 -0.196 3.764 3.960 0.000 0.000 0.685 88 G HA3 -0.196 3.764 3.960 0.000 0.000 0.685 88 G C 0.125 175.039 174.900 0.024 0.000 1.290 88 G CA -0.174 44.965 45.100 0.065 0.000 0.915 88 G HN 0.719 nan 8.290 nan 0.000 0.548 89 R N -0.720 119.713 120.500 -0.111 0.000 2.293 89 R HA 0.097 4.437 4.340 0.000 0.000 0.219 89 R C 1.083 177.110 176.300 -0.455 0.000 1.091 89 R CA 1.781 57.691 56.100 -0.317 0.000 1.004 89 R CB -0.209 29.800 30.300 -0.485 0.000 0.865 89 R HN 0.398 nan 8.270 nan 0.000 0.469 90 F N -0.074 119.909 119.950 0.055 0.000 2.684 90 F HA 0.222 4.749 4.527 0.000 0.000 0.298 90 F C 1.250 177.066 175.800 0.026 0.000 1.120 90 F CA -1.031 56.983 58.000 0.023 0.000 1.332 90 F CB 0.120 39.115 39.000 -0.008 0.000 0.986 90 F HN -0.110 nan 8.300 nan 0.000 0.524 91 F N 1.372 121.345 119.950 0.039 0.000 2.069 91 F HA -0.220 4.307 4.527 0.000 0.000 0.298 91 F C 2.437 178.238 175.800 0.002 0.000 1.113 91 F CA 1.813 59.818 58.000 0.008 0.000 1.214 91 F CB -0.010 38.958 39.000 -0.053 0.000 0.978 91 F HN -0.192 nan 8.300 nan 0.000 0.474 92 R N 1.122 121.677 120.500 0.091 0.000 2.073 92 R HA -0.156 4.184 4.340 0.000 0.000 0.234 92 R C 2.005 178.234 176.300 -0.118 0.000 1.134 92 R CA 1.699 57.784 56.100 -0.025 0.000 0.952 92 R CB -1.441 28.911 30.300 0.085 0.000 0.850 92 R HN 0.479 nan 8.270 nan 0.000 0.433 93 D N 0.844 121.211 120.400 -0.055 0.000 2.103 93 D HA -0.180 4.461 4.640 0.000 0.000 0.190 93 D C 2.132 178.267 176.300 -0.274 0.000 0.997 93 D CA 1.331 55.273 54.000 -0.097 0.000 0.833 93 D CB -0.158 40.658 40.800 0.027 0.000 0.961 93 D HN 0.194 nan 8.370 nan 0.000 0.447 94 L N 0.121 121.139 121.223 -0.341 0.000 2.072 94 L HA -0.116 4.224 4.340 0.000 0.000 0.205 94 L C 2.682 179.007 176.870 -0.909 0.000 1.079 94 L CA 0.748 55.145 54.840 -0.738 0.000 0.752 94 L CB -0.691 41.014 42.059 -0.591 0.000 0.906 94 L HN 0.199 nan 8.230 nan 0.000 0.436 95 H N 0.937 119.596 119.070 -0.684 0.000 2.352 95 H HA -0.164 4.392 4.556 0.000 0.000 0.299 95 H C 2.230 177.421 175.328 -0.228 0.000 1.097 95 H CA 1.796 57.528 56.048 -0.527 0.000 1.311 95 H CB 0.202 29.306 29.762 -1.095 0.000 1.377 95 H HN 0.278 nan 8.280 nan 0.000 0.504 96 L N -0.052 121.015 121.223 -0.261 0.000 2.095 96 L HA -0.054 4.286 4.340 0.000 0.000 0.204 96 L C 3.141 179.763 176.870 -0.412 0.000 1.080 96 L CA 0.766 55.462 54.840 -0.241 0.000 0.759 96 L CB -0.568 41.400 42.059 -0.150 0.000 0.914 96 L HN 0.256 nan 8.230 nan 0.000 0.439 97 A N -0.311 122.170 122.820 -0.566 0.000 1.908 97 A HA -0.242 4.078 4.320 0.000 0.000 0.218 97 A C 2.092 178.967 177.584 -1.183 0.000 1.181 97 A CA 1.425 52.904 52.037 -0.930 0.000 0.627 97 A CB -0.940 17.549 19.000 -0.852 0.000 0.818 97 A HN 0.423 nan 8.150 nan 0.000 0.445 98 Y N -0.410 119.504 120.300 -0.644 0.000 2.165 98 Y HA -0.242 4.308 4.550 0.000 0.000 0.286 98 Y C 2.368 177.906 175.900 -0.603 0.000 1.155 98 Y CA 0.675 58.472 58.100 -0.504 0.000 1.164 98 Y CB -0.162 38.232 38.460 -0.110 0.000 0.978 98 Y HN 0.280 nan 8.280 nan 0.000 0.513 99 D N 0.038 120.191 120.400 -0.411 0.000 2.144 99 D HA -0.129 4.512 4.640 0.000 0.000 0.200 99 D C 1.835 177.941 176.300 -0.324 0.000 0.978 99 D CA 1.006 54.760 54.000 -0.410 0.000 0.833 99 D CB -0.152 40.411 40.800 -0.395 0.000 0.961 99 D HN 0.416 nan 8.370 nan 0.000 0.470 100 E N -0.516 119.443 120.200 -0.401 0.000 2.051 100 E HA -0.131 4.219 4.350 0.000 0.000 0.192 100 E C 2.133 178.633 176.600 -0.167 0.000 0.991 100 E CA 0.609 56.830 56.400 -0.299 0.000 0.799 100 E CB -0.163 29.310 29.700 -0.379 0.000 0.748 100 E HN 0.394 nan 8.360 nan 0.000 0.449 101 F N 0.642 120.408 119.950 -0.308 0.000 2.171 101 F HA -0.185 4.342 4.527 0.000 0.000 0.300 101 F C 2.353 177.938 175.800 -0.357 0.000 1.090 101 F CA 0.228 57.979 58.000 -0.416 0.000 1.293 101 F CB -0.176 38.321 39.000 -0.839 0.000 1.013 101 F HN 0.009 nan 8.300 nan 0.000 0.486 102 I N 0.356 120.816 120.570 -0.183 0.000 2.179 102 I HA -0.307 3.863 4.170 0.000 0.000 0.242 102 I C 2.754 178.920 176.117 0.082 0.000 1.088 102 I CA 1.154 62.462 61.300 0.015 0.000 1.357 102 I CB -0.661 37.353 38.000 0.025 0.000 1.051 102 I HN 0.082 nan 8.210 nan 0.000 0.409 103 A N 0.268 123.085 122.820 -0.006 0.000 1.978 103 A HA -0.209 4.111 4.320 0.000 0.000 0.220 103 A C 2.200 179.824 177.584 0.066 0.000 1.170 103 A CA 1.569 53.612 52.037 0.010 0.000 0.636 103 A CB -0.393 18.584 19.000 -0.040 0.000 0.810 103 A HN 0.357 nan 8.150 nan 0.000 0.448 104 E N -0.033 120.207 120.200 0.066 0.000 2.072 104 E HA -0.136 4.214 4.350 0.000 0.000 0.190 104 E C 2.011 178.660 176.600 0.082 0.000 0.982 104 E CA 1.555 58.003 56.400 0.080 0.000 0.803 104 E CB -0.402 29.353 29.700 0.092 0.000 0.755 104 E HN 0.924 nan 8.360 nan 0.000 0.453 105 I N -2.903 117.724 120.570 0.095 0.000 3.427 105 I HA 0.074 4.244 4.170 0.000 0.000 0.288 105 I C 2.193 178.326 176.117 0.025 0.000 1.249 105 I CA 0.116 61.447 61.300 0.053 0.000 1.421 105 I CB -0.253 37.807 38.000 0.100 0.000 1.086 105 I HN -0.205 nan 8.210 nan 0.000 0.448 106 F N 3.429 123.358 119.950 -0.034 0.000 2.091 106 F HA -0.070 4.457 4.527 0.000 0.000 0.299 106 F C -0.472 175.276 175.800 -0.087 0.000 1.103 106 F CA 2.330 60.281 58.000 -0.083 0.000 1.228 106 F CB -1.452 37.482 39.000 -0.109 0.000 0.984 106 F HN 0.101 nan 8.300 nan 0.000 0.477 107 P HA -0.198 nan 4.420 nan 0.000 0.217 107 P C 1.789 179.037 177.300 -0.087 0.000 1.148 107 P CA 2.175 65.288 63.100 0.023 0.000 0.828 107 P CB -0.375 31.372 31.700 0.078 0.000 0.783 108 S N -1.619 113.970 115.700 -0.184 0.000 2.507 108 S HA -0.094 4.376 4.470 0.000 0.000 0.235 108 S C 1.847 176.277 174.600 -0.284 0.000 0.988 108 S CA 0.639 58.627 58.200 -0.353 0.000 0.944 108 S CB -1.415 61.261 63.200 -0.873 0.000 0.762 108 S HN 0.081 nan 8.310 nan 0.000 0.526 109 I N 1.766 122.144 120.570 -0.319 0.000 2.163 109 I HA -0.146 4.024 4.170 0.000 0.000 0.240 109 I C 2.608 178.610 176.117 -0.192 0.000 1.081 109 I CA 1.950 63.064 61.300 -0.310 0.000 1.353 109 I CB -0.514 37.153 38.000 -0.556 0.000 1.054 109 I HN 0.321 nan 8.210 nan 0.000 0.407 110 D N 0.653 120.947 120.400 -0.178 0.000 2.117 110 D HA -0.175 4.465 4.640 0.000 0.000 0.198 110 D C 2.088 178.374 176.300 -0.023 0.000 0.982 110 D CA 1.198 55.150 54.000 -0.081 0.000 0.828 110 D CB 0.135 40.904 40.800 -0.051 0.000 0.967 110 D HN 0.265 nan 8.370 nan 0.000 0.464 111 E N -0.187 120.013 120.200 -0.000 0.000 2.058 111 E HA -0.234 4.116 4.350 0.000 0.000 0.194 111 E C 2.271 178.930 176.600 0.098 0.000 0.997 111 E CA 0.987 57.430 56.400 0.072 0.000 0.801 111 E CB -0.073 29.721 29.700 0.157 0.000 0.746 111 E HN 0.450 nan 8.360 nan 0.000 0.450 112 Q N 0.105 119.962 119.800 0.096 0.000 2.079 112 Q HA -0.087 4.253 4.340 0.000 0.000 0.200 112 Q C 2.236 178.279 176.000 0.072 0.000 0.974 112 Q CA 1.143 57.028 55.803 0.136 0.000 0.840 112 Q CB -0.110 28.724 28.738 0.159 0.000 0.898 112 Q HN 0.235 nan 8.270 nan 0.000 0.430 113 A N 1.542 124.378 122.820 0.026 0.000 1.877 113 A HA -0.224 4.096 4.320 0.000 0.000 0.216 113 A C 1.799 179.398 177.584 0.024 0.000 1.186 113 A CA 1.504 53.549 52.037 0.013 0.000 0.620 113 A CB -0.361 18.632 19.000 -0.012 0.000 0.822 113 A HN 0.321 nan 8.150 nan 0.000 0.443 114 E N -1.073 119.142 120.200 0.024 0.000 2.285 114 E HA -0.140 4.210 4.350 0.000 0.000 0.194 114 E C 2.155 178.777 176.600 0.036 0.000 0.997 114 E CA 0.770 57.186 56.400 0.025 0.000 0.845 114 E CB -0.084 29.628 29.700 0.020 0.000 0.782 114 E HN 0.450 nan 8.360 nan 0.000 0.491 115 R N 1.748 122.276 120.500 0.045 0.000 2.075 115 R HA -0.057 4.283 4.340 0.000 0.000 0.232 115 R C 2.096 178.429 176.300 0.054 0.000 1.126 115 R CA 0.985 57.112 56.100 0.044 0.000 0.963 115 R CB -0.793 29.529 30.300 0.036 0.000 0.858 115 R HN 0.195 nan 8.270 nan 0.000 0.435 116 L N -0.042 121.216 121.223 0.058 0.000 2.012 116 L HA -0.168 4.172 4.340 0.000 0.000 0.210 116 L C 1.949 178.892 176.870 0.122 0.000 1.073 116 L CA 1.692 56.580 54.840 0.079 0.000 0.748 116 L CB -0.357 41.732 42.059 0.050 0.000 0.891 116 L HN 0.130 nan 8.230 nan 0.000 0.431 117 V N 0.326 120.284 119.914 0.074 0.000 2.287 117 V HA -0.296 3.824 4.120 0.000 0.000 0.248 117 V C 2.769 178.887 176.094 0.040 0.000 1.053 117 V CA 1.730 64.062 62.300 0.054 0.000 1.027 117 V CB -1.062 30.776 31.823 0.024 0.000 0.646 117 V HN 0.589 nan 8.190 nan 0.000 0.447 118 A N -0.742 122.098 122.820 0.033 0.000 2.125 118 A HA -0.051 4.269 4.320 0.000 0.000 0.219 118 A C 1.942 179.536 177.584 0.017 0.000 1.156 118 A CA 1.290 53.330 52.037 0.005 0.000 0.671 118 A CB -0.445 18.565 19.000 0.017 0.000 0.794 118 A HN 0.562 nan 8.150 nan 0.000 0.459 119 L N -1.338 119.944 121.223 0.099 0.000 2.700 119 L HA 0.287 4.627 4.340 0.000 0.000 0.234 119 L C 1.321 178.316 176.870 0.208 0.000 1.156 119 L CA 0.391 55.340 54.840 0.183 0.000 0.946 119 L CB 0.007 42.255 42.059 0.314 0.000 1.216 119 L HN 0.512 nan 8.230 nan 0.000 0.493 120 G N 0.305 109.146 108.800 0.067 0.000 2.149 120 G HA2 -0.185 3.775 3.960 0.000 0.000 0.235 120 G HA3 -0.185 3.775 3.960 0.000 0.000 0.235 120 G C 0.285 175.192 174.900 0.013 0.000 1.018 120 G CA -0.069 44.984 45.100 -0.078 0.000 0.728 120 G HN 0.519 nan 8.290 nan 0.000 0.508 121 G N -1.285 107.643 108.800 0.213 0.000 2.644 121 G HA2 0.768 4.728 3.960 0.000 0.000 0.307 121 G HA3 0.768 4.728 3.960 0.000 0.000 0.307 121 G C -0.399 174.583 174.900 0.137 0.000 1.250 121 G CA 0.320 45.603 45.100 0.306 0.000 0.996 121 G HN 1.233 nan 8.290 nan 0.000 0.489 122 S N 0.958 116.726 115.700 0.114 0.000 2.659 122 S HA 0.651 5.121 4.470 0.000 0.000 0.312 122 S C -2.688 171.935 174.600 0.038 0.000 1.114 122 S CA -1.306 56.929 58.200 0.059 0.000 1.063 122 S CB 1.920 65.150 63.200 0.050 0.000 0.996 122 S HN 0.438 nan 8.310 nan 0.000 0.478 123 P HA 0.299 nan 4.420 nan 0.000 0.280 123 P C -0.756 176.543 177.300 -0.001 0.000 1.244 123 P CA -0.474 62.626 63.100 -0.000 0.000 0.784 123 P CB 0.711 32.412 31.700 0.001 0.000 0.913 124 L N 2.105 123.319 121.223 -0.015 0.000 2.399 124 L HA 0.608 4.948 4.340 0.000 0.000 0.265 124 L C 1.246 178.128 176.870 0.019 0.000 1.089 124 L CA -0.357 54.489 54.840 0.011 0.000 0.802 124 L CB 1.025 43.096 42.059 0.020 0.000 1.180 124 L HN 0.456 nan 8.230 nan 0.000 0.454 125 A N 0.880 123.720 122.820 0.033 0.000 2.736 125 A HA 0.512 4.832 4.320 0.000 0.000 0.222 125 A C 0.437 178.046 177.584 0.043 0.000 1.267 125 A CA 0.335 52.391 52.037 0.032 0.000 1.026 125 A CB 0.072 19.085 19.000 0.021 0.000 1.281 125 A HN 0.652 nan 8.150 nan 0.000 0.577 126 A N 1.172 124.020 122.820 0.045 0.000 2.425 126 A HA 0.563 4.883 4.320 0.000 0.000 0.249 126 A C -0.992 176.618 177.584 0.045 0.000 1.084 126 A CA -0.728 51.334 52.037 0.043 0.000 0.781 126 A CB -0.010 19.012 19.000 0.037 0.000 1.019 126 A HN 0.092 nan 8.150 nan 0.000 0.490 127 P HA -0.283 nan 4.420 nan 0.000 0.217 127 P C 1.634 178.946 177.300 0.021 0.000 1.158 127 P CA 2.755 65.874 63.100 0.031 0.000 0.887 127 P CB 0.136 31.852 31.700 0.026 0.000 0.792 128 A N -0.671 122.159 122.820 0.016 0.000 1.972 128 A HA -0.203 4.117 4.320 0.000 0.000 0.219 128 A C 1.944 179.533 177.584 0.008 0.000 1.169 128 A CA 1.974 54.011 52.037 0.000 0.000 0.635 128 A CB -1.200 17.797 19.000 -0.005 0.000 0.810 128 A HN 0.120 nan 8.150 nan 0.000 0.446 129 D N 0.050 120.485 120.400 0.058 0.000 2.149 129 D HA -0.050 4.591 4.640 0.000 0.000 0.201 129 D C 1.986 178.387 176.300 0.169 0.000 0.972 129 D CA 0.788 54.881 54.000 0.154 0.000 0.835 129 D CB -0.307 40.599 40.800 0.177 0.000 0.966 129 D HN 0.446 nan 8.370 nan 0.000 0.476 130 L N 0.942 122.221 121.223 0.094 0.000 2.012 130 L HA -0.171 4.169 4.340 0.000 0.000 0.210 130 L C 2.595 179.482 176.870 0.028 0.000 1.073 130 L CA 1.306 56.187 54.840 0.069 0.000 0.748 130 L CB -0.492 41.592 42.059 0.042 0.000 0.891 130 L HN -0.022 nan 8.230 nan 0.000 0.431 131 A N 0.008 122.825 122.820 -0.005 0.000 1.902 131 A HA -0.253 4.067 4.320 0.000 0.000 0.217 131 A C 2.432 179.963 177.584 -0.089 0.000 1.181 131 A CA 1.945 53.957 52.037 -0.043 0.000 0.623 131 A CB -0.573 18.400 19.000 -0.044 0.000 0.818 131 A HN 0.379 nan 8.150 nan 0.000 0.443 132 R N -1.922 118.490 120.500 -0.146 0.000 2.062 132 R HA -0.108 4.232 4.340 0.000 0.000 0.229 132 R C 1.686 177.739 176.300 -0.411 0.000 1.128 132 R CA 1.805 57.703 56.100 -0.338 0.000 0.960 132 R CB -0.335 29.631 30.300 -0.558 0.000 0.855 132 R HN 0.592 nan 8.270 nan 0.000 0.432 133 Y N -0.147 120.141 120.300 -0.020 0.000 2.510 133 Y HA 0.192 4.742 4.550 0.000 0.000 0.273 133 Y C 1.104 176.976 175.900 -0.046 0.000 1.119 133 Y CA 0.053 58.138 58.100 -0.025 0.000 1.286 133 Y CB 0.300 38.751 38.460 -0.014 0.000 1.061 133 Y HN -0.004 nan 8.280 nan 0.000 0.542 134 S N 0.539 116.274 115.700 0.058 0.000 2.562 134 S HA 0.012 4.482 4.470 0.000 0.000 0.281 134 S C 1.360 175.937 174.600 -0.038 0.000 1.333 134 S CA 0.167 58.366 58.200 -0.001 0.000 1.052 134 S CB 0.584 63.772 63.200 -0.020 0.000 0.884 134 S HN 0.456 nan 8.310 nan 0.000 0.506 135 T N 1.458 115.974 114.554 -0.063 0.000 3.086 135 T HA 0.298 4.648 4.350 0.000 0.000 0.250 135 T C 0.070 174.720 174.700 -0.084 0.000 1.074 135 T CA -0.251 61.804 62.100 -0.075 0.000 0.988 135 T CB -0.185 68.625 68.868 -0.096 0.000 0.988 135 T HN 0.292 nan 8.240 nan 0.000 0.530 136 V N 2.377 122.238 119.914 -0.089 0.000 2.540 136 V HA 0.464 4.584 4.120 0.000 0.000 0.302 136 V C -0.954 175.076 176.094 -0.106 0.000 1.035 136 V CA -1.008 61.227 62.300 -0.109 0.000 0.873 136 V CB 1.981 33.720 31.823 -0.140 0.000 0.992 136 V HN 0.313 nan 8.190 nan 0.000 0.428 137 Q N 3.240 122.974 119.800 -0.109 0.000 2.271 137 Q HA 0.526 4.866 4.340 0.000 0.000 0.258 137 Q C -0.577 175.338 176.000 -0.141 0.000 0.936 137 Q CA -0.558 55.184 55.803 -0.102 0.000 0.909 137 Q CB 2.226 30.918 28.738 -0.077 0.000 1.253 137 Q HN 0.513 nan 8.270 nan 0.000 0.440 138 V N 5.200 125.030 119.914 -0.140 0.000 2.498 138 V HA 0.223 4.343 4.120 0.000 0.000 0.279 138 V C -1.640 174.362 176.094 -0.153 0.000 1.048 138 V CA -1.290 60.896 62.300 -0.189 0.000 0.967 138 V CB 0.797 32.527 31.823 -0.155 0.000 0.988 138 V HN 0.673 nan 8.190 nan 0.000 0.473 139 P HA 0.144 nan 4.420 nan 0.000 0.269 139 P C -0.299 176.972 177.300 -0.047 0.000 1.209 139 P CA -0.093 62.947 63.100 -0.100 0.000 0.776 139 P CB 1.040 32.681 31.700 -0.099 0.000 0.876 140 Q N -0.180 119.616 119.800 -0.007 0.000 2.281 140 Q HA 0.108 4.448 4.340 0.000 0.000 0.215 140 Q C 0.306 176.327 176.000 0.035 0.000 0.867 140 Q CA 0.106 55.916 55.803 0.011 0.000 0.940 140 Q CB 0.787 29.529 28.738 0.005 0.000 1.111 140 Q HN 0.537 nan 8.270 nan 0.000 0.513 141 E N 0.939 121.169 120.200 0.050 0.000 2.232 141 E HA 0.244 4.594 4.350 0.000 0.000 0.265 141 E C -0.611 176.052 176.600 0.105 0.000 1.001 141 E CA -0.297 56.144 56.400 0.068 0.000 0.870 141 E CB 1.621 31.359 29.700 0.064 0.000 1.175 141 E HN -0.147 nan 8.360 nan 0.000 0.407 142 T N 1.201 115.817 114.554 0.103 0.000 2.782 142 T HA 0.231 4.581 4.350 0.000 0.000 0.298 142 T C 0.005 174.785 174.700 0.134 0.000 0.944 142 T CA -0.371 61.807 62.100 0.130 0.000 1.001 142 T CB -0.001 68.930 68.868 0.104 0.000 0.932 142 T HN 0.062 nan 8.240 nan 0.000 0.524 143 V N 5.379 125.404 119.914 0.185 0.000 2.368 143 V HA 0.290 4.410 4.120 0.000 0.000 0.266 143 V C 1.241 177.386 176.094 0.085 0.000 1.045 143 V CA -0.526 61.845 62.300 0.119 0.000 0.899 143 V CB 1.022 32.909 31.823 0.108 0.000 1.006 143 V HN 0.657 nan 8.190 nan 0.000 0.470 144 R N 2.149 122.689 120.500 0.067 0.000 2.090 144 R HA 0.080 4.420 4.340 0.000 0.000 0.219 144 R C 0.694 177.027 176.300 0.055 0.000 1.100 144 R CA 0.343 56.489 56.100 0.077 0.000 0.991 144 R CB -0.098 30.243 30.300 0.069 0.000 0.893 144 R HN 0.822 nan 8.270 nan 0.000 0.443 145 D N -0.348 120.067 120.400 0.024 0.000 2.450 145 D HA 0.055 4.695 4.640 0.000 0.000 0.247 145 D C 0.781 177.071 176.300 -0.018 0.000 1.162 145 D CA 0.476 54.485 54.000 0.015 0.000 0.879 145 D CB 1.357 42.160 40.800 0.004 0.000 1.163 145 D HN 0.259 nan 8.370 nan 0.000 0.472 146 A N 4.983 127.816 122.820 0.022 0.000 1.855 146 A HA -0.158 4.163 4.320 0.000 0.000 0.215 146 A C 2.102 179.658 177.584 -0.046 0.000 1.191 146 A CA 1.421 53.458 52.037 0.001 0.000 0.613 146 A CB -0.418 18.609 19.000 0.046 0.000 0.829 146 A HN 0.735 nan 8.150 nan 0.000 0.442 147 R N -0.660 119.814 120.500 -0.043 0.000 2.091 147 R HA -0.148 4.192 4.340 0.000 0.000 0.238 147 R C 2.094 178.364 176.300 -0.049 0.000 1.136 147 R CA 2.179 58.249 56.100 -0.049 0.000 0.959 147 R CB -0.717 29.562 30.300 -0.034 0.000 0.856 147 R HN 0.483 nan 8.270 nan 0.000 0.437 148 T N 1.104 115.623 114.554 -0.058 0.000 2.684 148 T HA -0.190 4.160 4.350 0.000 0.000 0.267 148 T C 1.795 176.413 174.700 -0.136 0.000 1.036 148 T CA 1.757 63.814 62.100 -0.072 0.000 1.148 148 T CB -0.190 68.640 68.868 -0.063 0.000 0.863 148 T HN 0.455 nan 8.240 nan 0.000 0.436 149 Q N 0.231 119.859 119.800 -0.286 0.000 2.050 149 Q HA -0.082 4.258 4.340 0.000 0.000 0.202 149 Q C 2.632 178.555 176.000 -0.129 0.000 0.980 149 Q CA 1.305 56.769 55.803 -0.565 0.000 0.840 149 Q CB -0.549 27.712 28.738 -0.795 0.000 0.898 149 Q HN 0.358 nan 8.270 nan 0.000 0.424 150 V N 1.330 121.229 119.914 -0.024 0.000 2.233 150 V HA -0.314 3.806 4.120 0.000 0.000 0.247 150 V C 2.371 178.487 176.094 0.036 0.000 1.050 150 V CA 1.995 64.332 62.300 0.061 0.000 1.010 150 V CB -1.184 30.659 31.823 0.032 0.000 0.637 150 V HN 0.431 nan 8.190 nan 0.000 0.444 151 A N 0.002 122.825 122.820 0.005 0.000 1.940 151 A HA -0.321 3.999 4.320 0.000 0.000 0.219 151 A C 2.074 179.667 177.584 0.015 0.000 1.176 151 A CA 2.232 54.273 52.037 0.007 0.000 0.631 151 A CB -0.747 18.252 19.000 -0.003 0.000 0.814 151 A HN 0.619 nan 8.150 nan 0.000 0.446 152 D N 0.051 120.465 120.400 0.023 0.000 2.084 152 D HA -0.137 4.504 4.640 0.000 0.000 0.194 152 D C 1.862 178.179 176.300 0.028 0.000 0.990 152 D CA 1.466 55.492 54.000 0.044 0.000 0.826 152 D CB -0.312 40.559 40.800 0.118 0.000 0.971 152 D HN 0.424 nan 8.370 nan 0.000 0.453 153 L N -0.264 120.987 121.223 0.047 0.000 2.046 153 L HA -0.134 4.206 4.340 0.000 0.000 0.208 153 L C 2.726 179.595 176.870 -0.002 0.000 1.077 153 L CA 0.556 55.394 54.840 -0.003 0.000 0.747 153 L CB -0.385 41.711 42.059 0.061 0.000 0.896 153 L HN 0.005 nan 8.230 nan 0.000 0.432 154 V N -0.078 119.850 119.914 0.024 0.000 2.332 154 V HA -0.358 3.762 4.120 0.000 0.000 0.248 154 V C 2.518 178.615 176.094 0.005 0.000 1.055 154 V CA 2.174 64.485 62.300 0.018 0.000 1.038 154 V CB -0.553 31.284 31.823 0.024 0.000 0.651 154 V HN 0.574 nan 8.190 nan 0.000 0.450 155 Q N -0.398 119.401 119.800 -0.002 0.000 2.124 155 Q HA -0.249 4.091 4.340 0.000 0.000 0.202 155 Q C 1.899 177.885 176.000 -0.025 0.000 0.977 155 Q CA 2.024 57.821 55.803 -0.010 0.000 0.850 155 Q CB -0.140 28.592 28.738 -0.010 0.000 0.901 155 Q HN 0.624 nan 8.270 nan 0.000 0.429 156 D N 0.684 121.059 120.400 -0.040 0.000 2.084 156 D HA -0.157 4.483 4.640 0.000 0.000 0.194 156 D C 2.035 178.305 176.300 -0.051 0.000 0.990 156 D CA 1.210 55.170 54.000 -0.066 0.000 0.826 156 D CB -0.246 40.486 40.800 -0.115 0.000 0.971 156 D HN 0.325 nan 8.370 nan 0.000 0.453 157 L N 0.643 121.847 121.223 -0.032 0.000 2.131 157 L HA -0.133 4.207 4.340 0.000 0.000 0.210 157 L C 2.487 179.363 176.870 0.011 0.000 1.092 157 L CA 0.756 55.595 54.840 -0.001 0.000 0.759 157 L CB -0.378 41.688 42.059 0.011 0.000 0.903 157 L HN -0.063 nan 8.230 nan 0.000 0.435 158 S N -0.355 115.348 115.700 0.005 0.000 2.368 158 S HA -0.206 4.264 4.470 0.000 0.000 0.225 158 S C 2.071 176.668 174.600 -0.004 0.000 1.030 158 S CA 1.303 59.509 58.200 0.010 0.000 0.999 158 S CB -0.254 62.950 63.200 0.007 0.000 0.844 158 S HN 0.346 nan 8.310 nan 0.000 0.459 159 R N 0.766 121.253 120.500 -0.022 0.000 2.073 159 R HA -0.066 4.274 4.340 0.000 0.000 0.234 159 R C 2.098 178.358 176.300 -0.066 0.000 1.134 159 R CA 1.397 57.471 56.100 -0.043 0.000 0.952 159 R CB -0.388 29.880 30.300 -0.053 0.000 0.850 159 R HN 0.254 nan 8.270 nan 0.000 0.433 160 V N 0.098 119.974 119.914 -0.064 0.000 2.358 160 V HA -0.117 4.003 4.120 0.000 0.000 0.246 160 V C 2.367 178.448 176.094 -0.022 0.000 1.047 160 V CA 1.984 64.223 62.300 -0.102 0.000 1.035 160 V CB -0.905 30.886 31.823 -0.054 0.000 0.658 160 V HN 0.659 nan 8.190 nan 0.000 0.452 161 G N -0.111 108.728 108.800 0.065 0.000 2.459 161 G HA2 -0.347 3.613 3.960 0.000 0.000 0.217 161 G HA3 -0.347 3.613 3.960 0.000 0.000 0.217 161 G C 1.638 176.591 174.900 0.090 0.000 1.183 161 G CA 1.225 46.402 45.100 0.128 0.000 0.776 161 G HN 0.503 nan 8.290 nan 0.000 0.552 162 K N 0.516 120.934 120.400 0.029 0.000 2.147 162 K HA 0.006 4.326 4.320 0.000 0.000 0.205 162 K C 2.585 179.173 176.600 -0.020 0.000 1.049 162 K CA 1.316 57.609 56.287 0.011 0.000 0.936 162 K CB -0.589 31.908 32.500 -0.005 0.000 0.722 162 K HN 0.235 nan 8.250 nan 0.000 0.446 163 G N 0.209 108.961 108.800 -0.080 0.000 2.446 163 G HA2 -0.272 3.688 3.960 0.000 0.000 0.217 163 G HA3 -0.272 3.688 3.960 0.000 0.000 0.217 163 G C 1.236 176.015 174.900 -0.202 0.000 1.168 163 G CA 1.028 46.019 45.100 -0.181 0.000 0.771 163 G HN 0.383 nan 8.290 nan 0.000 0.551 164 Y N 0.123 120.341 120.300 -0.137 0.000 2.242 164 Y HA -0.045 4.505 4.550 0.000 0.000 0.291 164 Y C 3.048 178.908 175.900 -0.068 0.000 1.137 164 Y CA 1.084 59.072 58.100 -0.186 0.000 1.181 164 Y CB -0.002 38.410 38.460 -0.081 0.000 0.989 164 Y HN 0.014 nan 8.280 nan 0.000 0.527 165 R N 1.087 121.665 120.500 0.130 0.000 2.073 165 R HA -0.172 4.168 4.340 0.000 0.000 0.234 165 R C 1.253 177.592 176.300 0.065 0.000 1.134 165 R CA 2.129 58.283 56.100 0.090 0.000 0.952 165 R CB -0.670 29.666 30.300 0.060 0.000 0.850 165 R HN 0.334 nan 8.270 nan 0.000 0.433 166 D N 0.645 121.062 120.400 0.028 0.000 2.144 166 D HA -0.121 4.519 4.640 0.000 0.000 0.200 166 D C 1.454 177.772 176.300 0.031 0.000 0.978 166 D CA 1.058 55.067 54.000 0.015 0.000 0.833 166 D CB -0.307 40.485 40.800 -0.014 0.000 0.961 166 D HN 0.261 nan 8.370 nan 0.000 0.470 167 D N -0.217 120.193 120.400 0.015 0.000 2.183 167 D HA -0.086 4.554 4.640 0.000 0.000 0.203 167 D C 1.954 178.416 176.300 0.270 0.000 0.969 167 D CA 0.534 54.577 54.000 0.073 0.000 0.842 167 D CB -0.151 40.559 40.800 -0.149 0.000 0.957 167 D HN 0.033 nan 8.370 nan 0.000 0.484 168 S N 0.290 116.157 115.700 0.279 0.000 2.356 168 S HA -0.182 4.288 4.470 0.000 0.000 0.223 168 S C 1.850 176.529 174.600 0.133 0.000 1.032 168 S CA 1.185 59.545 58.200 0.267 0.000 1.005 168 S CB -0.008 63.311 63.200 0.198 0.000 0.867 168 S HN 0.229 nan 8.310 nan 0.000 0.449 169 Q N 0.402 120.258 119.800 0.093 0.000 2.084 169 Q HA -0.012 4.329 4.340 0.000 0.000 0.202 169 Q C 2.576 178.606 176.000 0.050 0.000 0.978 169 Q CA 1.405 57.241 55.803 0.055 0.000 0.844 169 Q CB -0.421 28.340 28.738 0.038 0.000 0.898 169 Q HN 0.700 nan 8.270 nan 0.000 0.426 170 A N 0.510 123.367 122.820 0.061 0.000 1.877 170 A HA -0.206 4.114 4.320 0.000 0.000 0.216 170 A C 2.355 179.969 177.584 0.050 0.000 1.186 170 A CA 1.404 53.470 52.037 0.048 0.000 0.620 170 A CB -1.034 17.994 19.000 0.047 0.000 0.822 170 A HN 0.496 nan 8.150 nan 0.000 0.443 171 C N -0.919 118.428 119.300 0.078 0.000 2.429 171 C HA -0.097 4.363 4.460 0.000 0.000 0.277 171 C C 2.479 177.484 174.990 0.025 0.000 1.262 171 C CA 1.319 60.367 59.018 0.050 0.000 1.733 171 C CB -1.302 26.463 27.740 0.043 0.000 2.010 171 C HN 0.771 nan 8.230 nan 0.000 0.483 172 D N 0.387 120.802 120.400 0.025 0.000 2.123 172 D HA -0.160 4.480 4.640 0.000 0.000 0.196 172 D C 2.112 178.416 176.300 0.006 0.000 0.992 172 D CA 1.357 55.361 54.000 0.007 0.000 0.833 172 D CB -0.146 40.658 40.800 0.007 0.000 0.954 172 D HN 0.366 nan 8.370 nan 0.000 0.455 173 E N -0.237 119.971 120.200 0.013 0.000 2.106 173 E HA 0.020 4.370 4.350 0.000 0.000 0.192 173 E C 1.515 178.123 176.600 0.012 0.000 0.984 173 E CA 1.078 57.484 56.400 0.010 0.000 0.806 173 E CB -0.403 29.305 29.700 0.013 0.000 0.750 173 E HN 0.280 nan 8.360 nan 0.000 0.458 174 A N 0.266 123.097 122.820 0.018 0.000 2.261 174 A HA 0.006 4.326 4.320 0.000 0.000 0.208 174 A C 0.231 177.834 177.584 0.032 0.000 1.223 174 A CA 0.542 52.593 52.037 0.023 0.000 0.833 174 A CB -0.431 18.581 19.000 0.021 0.000 0.830 174 A HN 0.328 nan 8.150 nan 0.000 0.483 175 N N -0.303 118.408 118.700 0.018 0.000 2.776 175 N HA -0.151 4.589 4.740 0.000 0.000 0.249 175 N C -0.707 174.813 175.510 0.017 0.000 1.111 175 N CA 1.336 54.390 53.050 0.007 0.000 0.711 175 N CB -0.986 37.510 38.487 0.014 0.000 1.065 175 N HN 0.663 nan 8.380 nan 0.000 0.556 176 D N -0.077 120.336 120.400 0.021 0.000 2.502 176 D HA 0.243 4.884 4.640 0.000 0.000 0.301 176 D C -1.412 174.879 176.300 -0.014 0.000 1.202 176 D CA -1.682 52.342 54.000 0.040 0.000 0.878 176 D CB 0.871 41.710 40.800 0.065 0.000 1.062 176 D HN 0.068 nan 8.370 nan 0.000 0.499 177 P HA -0.112 nan 4.420 nan 0.000 0.223 177 P C 1.475 178.735 177.300 -0.067 0.000 1.151 177 P CA 0.332 63.399 63.100 -0.055 0.000 0.787 177 P CB 0.727 32.386 31.700 -0.067 0.000 0.788 178 V N 0.680 120.562 119.914 -0.052 0.000 2.244 178 V HA -0.193 3.927 4.120 0.000 0.000 0.244 178 V C 2.657 178.683 176.094 -0.113 0.000 1.042 178 V CA 2.692 64.963 62.300 -0.049 0.000 1.006 178 V CB -1.948 29.895 31.823 0.034 0.000 0.641 178 V HN 0.157 nan 8.190 nan 0.000 0.446 179 T N 0.510 114.981 114.554 -0.139 0.000 2.746 179 T HA -0.149 4.202 4.350 0.000 0.000 0.267 179 T C 2.098 176.519 174.700 -0.464 0.000 1.039 179 T CA 1.571 63.475 62.100 -0.328 0.000 1.142 179 T CB -0.535 68.134 68.868 -0.332 0.000 0.866 179 T HN 0.552 nan 8.240 nan 0.000 0.444 180 A N 1.672 124.341 122.820 -0.250 0.000 1.927 180 A HA -0.260 4.061 4.320 0.000 0.000 0.220 180 A C 2.074 179.590 177.584 -0.114 0.000 1.185 180 A CA 2.410 54.377 52.037 -0.116 0.000 0.639 180 A CB -1.033 17.948 19.000 -0.032 0.000 0.820 180 A HN 0.562 nan 8.150 nan 0.000 0.451 181 D N -1.038 119.277 120.400 -0.143 0.000 2.117 181 D HA -0.156 4.484 4.640 0.000 0.000 0.197 181 D C 2.043 178.205 176.300 -0.231 0.000 0.987 181 D CA 1.777 55.694 54.000 -0.140 0.000 0.829 181 D CB -0.179 40.551 40.800 -0.117 0.000 0.961 181 D HN 0.502 nan 8.370 nan 0.000 0.460 182 M N -0.958 118.441 119.600 -0.334 0.000 2.108 182 M HA -0.182 4.298 4.480 0.000 0.000 0.261 182 M C 1.928 177.768 176.300 -0.766 0.000 1.066 182 M CA 1.381 56.337 55.300 -0.573 0.000 1.107 182 M CB -0.502 31.797 32.600 -0.503 0.000 1.356 182 M HN 0.239 nan 8.290 nan 0.000 0.406 183 Y N 0.298 120.348 120.300 -0.416 0.000 2.242 183 Y HA -0.213 4.337 4.550 0.000 0.000 0.291 183 Y C 2.378 178.118 175.900 -0.267 0.000 1.137 183 Y CA 0.112 58.052 58.100 -0.267 0.000 1.181 183 Y CB -0.395 38.114 38.460 0.082 0.000 0.989 183 Y HN 0.354 nan 8.280 nan 0.000 0.527 184 N N 0.210 118.885 118.700 -0.041 0.000 2.104 184 N HA -0.146 4.594 4.740 0.000 0.000 0.190 184 N C 2.042 177.491 175.510 -0.101 0.000 1.024 184 N CA 1.358 54.382 53.050 -0.044 0.000 0.853 184 N CB -0.919 37.542 38.487 -0.042 0.000 1.008 184 N HN 0.419 nan 8.380 nan 0.000 0.424 185 G N 0.101 108.781 108.800 -0.200 0.000 2.421 185 G HA2 -0.213 3.747 3.960 0.000 0.000 0.216 185 G HA3 -0.213 3.747 3.960 0.000 0.000 0.216 185 G C 1.432 176.280 174.900 -0.087 0.000 1.171 185 G CA 0.432 45.437 45.100 -0.159 0.000 0.775 185 G HN 0.391 nan 8.290 nan 0.000 0.543 186 Y N 1.160 121.325 120.300 -0.224 0.000 2.128 186 Y HA -0.133 4.417 4.550 0.000 0.000 0.284 186 Y C 3.342 179.011 175.900 -0.385 0.000 1.154 186 Y CA 0.363 58.210 58.100 -0.422 0.000 1.149 186 Y CB -0.223 37.671 38.460 -0.942 0.000 0.976 186 Y HN 0.292 nan 8.280 nan 0.000 0.505 187 A N 0.777 123.483 122.820 -0.190 0.000 1.873 187 A HA -0.283 4.037 4.320 0.000 0.000 0.218 187 A C 2.443 180.052 177.584 0.041 0.000 1.193 187 A CA 2.163 54.204 52.037 0.007 0.000 0.629 187 A CB -1.334 17.706 19.000 0.067 0.000 0.826 187 A HN 0.468 nan 8.150 nan 0.000 0.447 188 A N -1.349 121.483 122.820 0.021 0.000 1.948 188 A HA -0.138 4.182 4.320 0.000 0.000 0.220 188 A C 2.298 179.917 177.584 0.059 0.000 1.177 188 A CA 2.488 54.548 52.037 0.038 0.000 0.636 188 A CB -1.270 17.744 19.000 0.024 0.000 0.815 188 A HN 0.478 nan 8.150 nan 0.000 0.449 189 T N 0.152 114.741 114.554 0.058 0.000 2.812 189 T HA -0.042 4.308 4.350 0.000 0.000 0.264 189 T C 1.807 176.542 174.700 0.058 0.000 1.042 189 T CA 1.233 63.374 62.100 0.067 0.000 1.140 189 T CB -0.222 68.690 68.868 0.074 0.000 0.870 189 T HN 0.317 nan 8.240 nan 0.000 0.445 190 I N 2.042 122.656 120.570 0.074 0.000 2.179 190 I HA -0.126 4.044 4.170 0.000 0.000 0.242 190 I C 2.103 178.261 176.117 0.068 0.000 1.088 190 I CA 1.450 62.803 61.300 0.088 0.000 1.357 190 I CB -1.146 36.955 38.000 0.169 0.000 1.051 190 I HN 0.193 nan 8.210 nan 0.000 0.409 191 D N 0.790 121.242 120.400 0.086 0.000 2.149 191 D HA -0.217 4.423 4.640 0.000 0.000 0.198 191 D C 2.160 178.542 176.300 0.137 0.000 0.990 191 D CA 1.150 55.206 54.000 0.095 0.000 0.839 191 D CB -0.185 40.664 40.800 0.082 0.000 0.948 191 D HN 0.340 nan 8.370 nan 0.000 0.460 192 K N 0.399 120.884 120.400 0.142 0.000 2.025 192 K HA -0.053 4.267 4.320 0.000 0.000 0.207 192 K C 2.197 178.870 176.600 0.122 0.000 1.049 192 K CA 0.677 57.115 56.287 0.252 0.000 0.933 192 K CB -0.068 32.557 32.500 0.208 0.000 0.714 192 K HN 0.082 nan 8.250 nan 0.000 0.438 193 I N 0.733 121.249 120.570 -0.090 0.000 2.315 193 I HA -0.258 3.912 4.170 0.000 0.000 0.248 193 I C 2.701 178.634 176.117 -0.307 0.000 1.117 193 I CA 0.991 62.019 61.300 -0.452 0.000 1.404 193 I CB -0.320 37.322 38.000 -0.597 0.000 1.071 193 I HN 0.248 nan 8.210 nan 0.000 0.419 194 R N 0.862 121.312 120.500 -0.083 0.000 2.080 194 R HA -0.274 4.067 4.340 0.000 0.000 0.236 194 R C 2.384 178.717 176.300 0.056 0.000 1.137 194 R CA 2.378 58.478 56.100 -0.001 0.000 0.943 194 R CB -0.659 29.674 30.300 0.055 0.000 0.846 194 R HN 0.491 nan 8.270 nan 0.000 0.431 195 W N 1.447 122.725 121.300 -0.037 0.000 2.317 195 W HA -0.221 4.439 4.660 0.000 0.000 0.318 195 W C 1.821 178.340 176.519 0.001 0.000 1.227 195 W CA 1.799 59.136 57.345 -0.013 0.000 1.269 195 W CB -0.665 28.792 29.460 -0.006 0.000 1.155 195 W HN 0.079 nan 8.180 nan 0.000 0.484 196 M N 0.197 119.381 119.600 -0.693 0.000 2.080 196 M HA -0.245 4.235 4.480 0.000 0.000 0.260 196 M C 2.316 178.446 176.300 -0.283 0.000 1.068 196 M CA 2.099 56.933 55.300 -0.776 0.000 1.109 196 M CB -0.975 31.285 32.600 -0.568 0.000 1.342 196 M HN 0.105 nan 8.290 nan 0.000 0.405 197 L N -0.466 120.676 121.223 -0.135 0.000 2.056 197 L HA -0.221 4.119 4.340 0.000 0.000 0.207 197 L C 2.712 179.575 176.870 -0.012 0.000 1.078 197 L CA 1.316 56.154 54.840 -0.002 0.000 0.749 197 L CB -0.703 41.397 42.059 0.069 0.000 0.901 197 L HN 0.434 nan 8.230 nan 0.000 0.433 198 Q N 0.065 119.864 119.800 -0.001 0.000 2.084 198 Q HA -0.233 4.107 4.340 0.000 0.000 0.202 198 Q C 2.282 178.298 176.000 0.028 0.000 0.978 198 Q CA 1.725 57.547 55.803 0.031 0.000 0.844 198 Q CB -0.028 28.755 28.738 0.076 0.000 0.898 198 Q HN 0.535 nan 8.270 nan 0.000 0.426 199 A N 0.885 123.719 122.820 0.023 0.000 1.902 199 A HA -0.180 4.140 4.320 0.000 0.000 0.217 199 A C 1.986 179.558 177.584 -0.021 0.000 1.181 199 A CA 1.309 53.367 52.037 0.036 0.000 0.623 199 A CB -0.692 18.328 19.000 0.033 0.000 0.818 199 A HN 0.464 nan 8.150 nan 0.000 0.443 200 I N 0.064 120.594 120.570 -0.067 0.000 2.208 200 I HA -0.315 3.856 4.170 0.000 0.000 0.245 200 I C 2.698 178.744 176.117 -0.119 0.000 1.097 200 I CA 2.052 63.290 61.300 -0.104 0.000 1.363 200 I CB -0.286 37.645 38.000 -0.115 0.000 1.051 200 I HN 0.603 nan 8.210 nan 0.000 0.413 201 M N -1.357 118.198 119.600 -0.076 0.000 2.556 201 M HA 0.090 4.570 4.480 0.000 0.000 0.245 201 M C 0.509 176.782 176.300 -0.045 0.000 1.128 201 M CA 0.997 56.253 55.300 -0.073 0.000 1.069 201 M CB -0.183 32.392 32.600 -0.043 0.000 1.469 201 M HN -0.098 nan 8.290 nan 0.000 0.494 202 D N 2.914 123.300 120.400 -0.024 0.000 2.671 202 D HA 0.095 4.735 4.640 0.000 0.000 0.228 202 D C -1.153 175.140 176.300 -0.012 0.000 1.102 202 D CA 0.473 54.471 54.000 -0.004 0.000 1.044 202 D CB -0.122 40.690 40.800 0.020 0.000 1.113 202 D HN 0.364 nan 8.370 nan 0.000 0.480 203 D N 0.892 121.277 120.400 -0.025 0.000 2.861 203 D HA 0.044 4.684 4.640 0.000 0.000 0.216 203 D C 0.575 176.866 176.300 -0.015 0.000 1.323 203 D CA -0.368 53.620 54.000 -0.021 0.000 0.917 203 D CB 1.384 42.156 40.800 -0.046 0.000 1.582 203 D HN -0.128 nan 8.370 nan 0.000 0.576 204 E N 1.156 121.356 120.200 0.001 0.000 2.274 204 E HA 0.019 4.369 4.350 0.000 0.000 0.194 204 E C 1.413 178.021 176.600 0.015 0.000 0.996 204 E CA 0.761 57.165 56.400 0.007 0.000 0.840 204 E CB 0.269 29.976 29.700 0.011 0.000 0.772 204 E HN 0.258 nan 8.360 nan 0.000 0.491 205 R N -0.084 120.429 120.500 0.021 0.000 2.313 205 R HA 0.124 4.464 4.340 0.000 0.000 0.199 205 R C 0.359 176.694 176.300 0.059 0.000 0.958 205 R CA -0.020 56.108 56.100 0.045 0.000 1.047 205 R CB -0.290 30.046 30.300 0.060 0.000 0.955 205 R HN 0.223 nan 8.270 nan 0.000 0.481 206 L N 2.285 123.514 121.223 0.010 0.000 2.313 206 L HA 0.111 4.451 4.340 0.000 0.000 0.282 206 L C -0.987 175.893 176.870 0.017 0.000 1.092 206 L CA 0.615 55.442 54.840 -0.021 0.000 0.831 206 L CB 0.439 42.420 42.059 -0.130 0.000 1.159 206 L HN 0.110 nan 8.230 nan 0.000 0.442 207 D N 0.000 120.441 120.400 0.069 0.000 6.856 207 D HA 0.000 4.640 4.640 0.000 0.000 0.175 207 D CA 0.000 54.038 54.000 0.063 0.000 0.868 207 D CB 0.000 40.821 40.800 0.036 0.000 0.688 207 D HN 0.000 nan 8.370 nan 0.000 0.683