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 2r8u_1_B DATA FIRST_RESID 1 DATA SEQUENCE MAVNVYSTSV TSDNLSRHDM LAWINESLQL NLTKIEQLCS GAAYCQFMDM DATA SEQUENCE LFPGSIALKK VKFQAKLEHE YIQNFKILQA GFKRMGVDKI IPVDKLVKGK DATA SEQUENCE FQDNFEFVQW FKKFFDANYD GKDYDPVAAR QGXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXGNGD 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.228 176.300 -0.121 0.000 1.140 1 M CA 0.000 55.232 55.300 -0.114 0.000 0.988 1 M CB 0.000 32.559 32.600 -0.068 0.000 1.302 2 A N 1.031 123.739 122.820 -0.187 0.000 2.466 2 A HA 0.490 4.810 4.320 -0.001 0.000 0.238 2 A C -0.024 177.575 177.584 0.026 0.000 1.074 2 A CA -0.299 51.699 52.037 -0.065 0.000 0.774 2 A CB 0.084 19.105 19.000 0.035 0.000 1.015 2 A HN 0.525 nan 8.150 nan 0.000 0.498 3 V N 4.180 124.104 119.914 0.017 0.000 2.470 3 V HA 0.051 4.170 4.120 -0.001 0.000 0.276 3 V C 0.480 176.599 176.094 0.041 0.000 1.040 3 V CA -0.431 61.865 62.300 -0.006 0.000 1.008 3 V CB 0.094 31.871 31.823 -0.078 0.000 0.990 3 V HN 0.843 nan 8.190 nan 0.000 0.477 4 N N 3.288 122.016 118.700 0.046 0.000 2.513 4 N HA 0.444 5.183 4.740 -0.001 0.000 0.274 4 N C -0.686 174.711 175.510 -0.188 0.000 1.189 4 N CA -0.228 52.790 53.050 -0.053 0.000 0.975 4 N CB 2.124 40.502 38.487 -0.181 0.000 1.157 4 N HN 0.385 nan 8.380 nan 0.000 0.465 5 V N 2.683 122.460 119.914 -0.228 0.000 2.487 5 V HA 0.406 4.525 4.120 -0.001 0.000 0.298 5 V C -0.991 174.983 176.094 -0.199 0.000 1.028 5 V CA -0.600 61.611 62.300 -0.148 0.000 0.860 5 V CB 0.767 32.529 31.823 -0.103 0.000 0.991 5 V HN 0.505 nan 8.190 nan 0.000 0.427 6 Y N 1.351 121.757 120.300 0.177 0.000 2.621 6 Y HA 0.353 4.902 4.550 -0.001 0.000 0.334 6 Y C 1.653 177.616 175.900 0.105 0.000 1.074 6 Y CA -0.664 57.513 58.100 0.128 0.000 1.149 6 Y CB 1.774 40.272 38.460 0.063 0.000 1.302 6 Y HN 0.485 nan 8.280 nan 0.000 0.501 7 S N -0.399 115.442 115.700 0.236 0.000 2.419 7 S HA -0.165 4.305 4.470 -0.001 0.000 0.235 7 S C 1.674 176.343 174.600 0.115 0.000 1.019 7 S CA 1.899 60.183 58.200 0.140 0.000 0.982 7 S CB -0.514 62.741 63.200 0.092 0.000 0.789 7 S HN 0.881 nan 8.310 nan 0.000 0.490 8 T N -0.822 113.813 114.554 0.136 0.000 3.100 8 T HA 0.198 4.547 4.350 -0.001 0.000 0.253 8 T C 0.730 175.484 174.700 0.090 0.000 1.118 8 T CA -0.130 62.020 62.100 0.083 0.000 1.058 8 T CB -0.082 68.812 68.868 0.043 0.000 0.953 8 T HN 0.068 nan 8.240 nan 0.000 0.515 9 S N 1.564 117.347 115.700 0.138 0.000 2.572 9 S HA 0.334 4.804 4.470 -0.001 0.000 0.279 9 S C 0.211 174.836 174.600 0.042 0.000 1.341 9 S CA -0.669 57.592 58.200 0.101 0.000 1.043 9 S CB 0.916 64.181 63.200 0.108 0.000 0.887 9 S HN 0.287 nan 8.310 nan 0.000 0.516 10 V N 4.100 124.025 119.914 0.018 0.000 2.427 10 V HA 0.375 4.495 4.120 -0.001 0.000 0.268 10 V C 0.794 176.871 176.094 -0.028 0.000 1.046 10 V CA -0.145 62.152 62.300 -0.005 0.000 0.970 10 V CB 0.246 32.064 31.823 -0.009 0.000 1.001 10 V HN 1.079 nan 8.190 nan 0.000 0.476 11 T N 1.355 115.886 114.554 -0.040 0.000 2.887 11 T HA 0.560 4.910 4.350 -0.001 0.000 0.292 11 T C 0.034 174.689 174.700 -0.075 0.000 1.087 11 T CA -0.731 61.325 62.100 -0.072 0.000 1.009 11 T CB 1.650 70.464 68.868 -0.090 0.000 1.203 11 T HN 0.421 nan 8.240 nan 0.000 0.518 12 S N 1.075 116.714 115.700 -0.101 0.000 2.587 12 S HA 0.206 4.676 4.470 -0.001 0.000 0.260 12 S C -0.013 174.535 174.600 -0.088 0.000 1.353 12 S CA -0.489 57.654 58.200 -0.095 0.000 0.995 12 S CB -0.179 62.947 63.200 -0.122 0.000 0.912 12 S HN 0.762 nan 8.310 nan 0.000 0.568 13 D N 1.902 122.260 120.400 -0.070 0.000 2.400 13 D HA 0.096 4.735 4.640 -0.001 0.000 0.238 13 D C 0.286 176.541 176.300 -0.075 0.000 1.157 13 D CA 0.174 54.141 54.000 -0.055 0.000 0.889 13 D CB 0.120 40.900 40.800 -0.033 0.000 1.199 13 D HN 0.294 nan 8.370 nan 0.000 0.436 14 N N 0.614 119.277 118.700 -0.062 0.000 2.416 14 N HA 0.109 4.849 4.740 -0.001 0.000 0.246 14 N C -0.374 175.113 175.510 -0.039 0.000 1.260 14 N CA -0.120 52.883 53.050 -0.078 0.000 0.897 14 N CB 0.300 38.744 38.487 -0.071 0.000 1.110 14 N HN 0.194 nan 8.380 nan 0.000 0.439 15 L N 0.169 121.369 121.223 -0.039 0.000 2.331 15 L HA 0.364 4.704 4.340 -0.001 0.000 0.275 15 L C 0.923 177.906 176.870 0.188 0.000 1.022 15 L CA -0.599 54.265 54.840 0.040 0.000 0.812 15 L CB 1.123 43.189 42.059 0.012 0.000 1.257 15 L HN 0.594 nan 8.230 nan 0.000 0.435 16 S N 1.449 117.279 115.700 0.218 0.000 2.596 16 S HA 0.162 4.632 4.470 -0.001 0.000 0.260 16 S C 1.266 176.104 174.600 0.397 0.000 1.336 16 S CA -0.058 58.336 58.200 0.323 0.000 0.993 16 S CB 0.415 63.752 63.200 0.228 0.000 0.923 16 S HN 0.718 nan 8.310 nan 0.000 0.567 17 R N 0.384 121.072 120.500 0.312 0.000 2.105 17 R HA -0.212 4.128 4.340 -0.001 0.000 0.239 17 R C 2.242 178.688 176.300 0.243 0.000 1.135 17 R CA 1.851 58.065 56.100 0.190 0.000 0.967 17 R CB -1.195 29.079 30.300 -0.043 0.000 0.861 17 R HN 0.927 nan 8.270 nan 0.000 0.442 18 H N 0.788 119.930 119.070 0.120 0.000 2.326 18 H HA -0.098 4.459 4.556 0.001 0.000 0.301 18 H C 0.912 176.313 175.328 0.121 0.000 1.081 18 H CA 1.680 57.786 56.048 0.097 0.000 1.334 18 H CB 0.072 29.874 29.762 0.067 0.000 1.385 18 H HN 0.262 nan 8.280 nan 0.000 0.504 19 D N 0.467 120.814 120.400 -0.088 0.000 2.219 19 D HA -0.119 4.521 4.640 -0.001 0.000 0.205 19 D C 2.244 178.567 176.300 0.039 0.000 0.970 19 D CA 0.666 54.580 54.000 -0.143 0.000 0.851 19 D CB -0.204 40.570 40.800 -0.043 0.000 0.943 19 D HN 0.372 nan 8.370 nan 0.000 0.488 20 M N 0.236 119.929 119.600 0.154 0.000 2.132 20 M HA -0.033 4.447 4.480 -0.001 0.000 0.263 20 M C 1.859 178.319 176.300 0.267 0.000 1.065 20 M CA 1.167 56.622 55.300 0.258 0.000 1.122 20 M CB -0.308 32.494 32.600 0.336 0.000 1.365 20 M HN -0.080 nan 8.290 nan 0.000 0.411 21 L N -0.474 120.860 121.223 0.185 0.000 2.083 21 L HA -0.162 4.177 4.340 -0.001 0.000 0.209 21 L C 2.513 179.430 176.870 0.078 0.000 1.083 21 L CA 1.110 56.028 54.840 0.130 0.000 0.752 21 L CB -1.073 41.059 42.059 0.122 0.000 0.899 21 L HN 0.433 nan 8.230 nan 0.000 0.433 22 A N -0.366 122.480 122.820 0.042 0.000 1.908 22 A HA -0.293 4.027 4.320 -0.001 0.000 0.218 22 A C 1.984 179.615 177.584 0.077 0.000 1.181 22 A CA 1.842 53.889 52.037 0.016 0.000 0.627 22 A CB -1.088 17.870 19.000 -0.070 0.000 0.818 22 A HN 0.652 nan 8.150 nan 0.000 0.445 23 W N 0.965 122.240 121.300 -0.042 0.000 2.355 23 W HA -0.188 4.472 4.660 -0.001 0.000 0.309 23 W C 1.747 178.278 176.519 0.021 0.000 1.206 23 W CA 1.819 59.140 57.345 -0.040 0.000 1.284 23 W CB -0.300 29.111 29.460 -0.082 0.000 1.145 23 W HN 0.251 nan 8.180 nan 0.000 0.502 24 I N 1.281 121.759 120.570 -0.153 0.000 2.179 24 I HA -0.332 3.838 4.170 -0.001 0.000 0.242 24 I C 2.007 177.964 176.117 -0.266 0.000 1.088 24 I CA 1.731 62.840 61.300 -0.318 0.000 1.357 24 I CB -1.609 36.332 38.000 -0.098 0.000 1.051 24 I HN 0.109 nan 8.210 nan 0.000 0.409 25 N N 0.975 119.594 118.700 -0.136 0.000 2.142 25 N HA -0.164 4.576 4.740 -0.001 0.000 0.186 25 N C 1.786 177.220 175.510 -0.126 0.000 1.023 25 N CA 1.210 54.190 53.050 -0.118 0.000 0.852 25 N CB -0.185 38.270 38.487 -0.053 0.000 0.998 25 N HN 0.474 nan 8.380 nan 0.000 0.424 26 E N 0.036 120.175 120.200 -0.102 0.000 2.107 26 E HA 0.039 4.388 4.350 -0.001 0.000 0.191 26 E C 1.829 178.362 176.600 -0.111 0.000 0.982 26 E CA 0.714 57.069 56.400 -0.076 0.000 0.809 26 E CB 0.045 29.733 29.700 -0.021 0.000 0.756 26 E HN 0.184 nan 8.360 nan 0.000 0.459 27 S N 0.706 116.284 115.700 -0.203 0.000 2.383 27 S HA -0.020 4.449 4.470 -0.001 0.000 0.227 27 S C 1.723 176.185 174.600 -0.230 0.000 1.026 27 S CA 0.794 58.865 58.200 -0.215 0.000 0.981 27 S CB 0.089 63.056 63.200 -0.388 0.000 0.818 27 S HN 0.189 nan 8.310 nan 0.000 0.472 28 L N 0.459 121.484 121.223 -0.330 0.000 2.693 28 L HA 0.274 4.613 4.340 -0.001 0.000 0.235 28 L C -0.096 176.637 176.870 -0.228 0.000 1.127 28 L CA 0.067 54.701 54.840 -0.344 0.000 0.914 28 L CB -0.059 41.667 42.059 -0.555 0.000 1.193 28 L HN 0.203 nan 8.230 nan 0.000 0.502 29 Q N 1.055 120.749 119.800 -0.176 0.000 2.460 29 Q HA -0.167 4.173 4.340 -0.001 0.000 0.311 29 Q C -0.706 175.211 176.000 -0.139 0.000 1.396 29 Q CA 0.469 56.192 55.803 -0.134 0.000 0.838 29 Q CB -1.398 27.267 28.738 -0.122 0.000 1.140 29 Q HN 0.460 nan 8.270 nan 0.000 0.415 30 L N -0.521 120.619 121.223 -0.139 0.000 2.260 30 L HA 0.542 4.882 4.340 -0.001 0.000 0.265 30 L C 0.899 177.720 176.870 -0.081 0.000 1.015 30 L CA -0.893 53.875 54.840 -0.120 0.000 0.826 30 L CB 1.187 43.158 42.059 -0.147 0.000 1.373 30 L HN 0.120 nan 8.230 nan 0.000 0.450 31 N N 1.043 119.706 118.700 -0.062 0.000 2.622 31 N HA 0.301 5.041 4.740 -0.001 0.000 0.304 31 N C -0.947 174.548 175.510 -0.025 0.000 1.844 31 N CA -0.109 52.919 53.050 -0.036 0.000 0.886 31 N CB 0.696 39.166 38.487 -0.029 0.000 1.366 31 N HN 0.392 nan 8.380 nan 0.000 0.491 32 L N 0.718 121.924 121.223 -0.030 0.000 2.461 32 L HA 0.125 4.465 4.340 -0.001 0.000 0.272 32 L C 1.767 178.645 176.870 0.013 0.000 1.197 32 L CA 0.513 55.345 54.840 -0.013 0.000 0.836 32 L CB 0.751 42.799 42.059 -0.019 0.000 1.105 32 L HN 0.226 nan 8.230 nan 0.000 0.477 33 T N -2.083 112.484 114.554 0.022 0.000 3.040 33 T HA 0.250 4.600 4.350 -0.001 0.000 0.266 33 T C 0.322 175.051 174.700 0.049 0.000 1.005 33 T CA -0.291 61.831 62.100 0.036 0.000 0.906 33 T CB 0.308 69.190 68.868 0.023 0.000 1.082 33 T HN 0.492 nan 8.240 nan 0.000 0.531 34 K N 0.470 120.903 120.400 0.056 0.000 2.501 34 K HA 0.516 4.836 4.320 -0.001 0.000 0.252 34 K C 0.174 176.844 176.600 0.116 0.000 0.934 34 K CA -0.959 55.378 56.287 0.084 0.000 0.797 34 K CB 2.038 34.579 32.500 0.068 0.000 1.270 34 K HN -0.239 nan 8.250 nan 0.000 0.431 35 I N 1.922 122.604 120.570 0.187 0.000 2.335 35 I HA -0.226 3.944 4.170 -0.001 0.000 0.251 35 I C 1.357 177.572 176.117 0.163 0.000 1.129 35 I CA 1.693 63.111 61.300 0.197 0.000 1.402 35 I CB -0.544 37.595 38.000 0.231 0.000 1.069 35 I HN 0.739 nan 8.210 nan 0.000 0.424 36 E N 0.576 120.891 120.200 0.191 0.000 2.209 36 E HA -0.231 4.119 4.350 -0.001 0.000 0.196 36 E C 2.019 178.656 176.600 0.062 0.000 0.993 36 E CA 0.810 57.295 56.400 0.143 0.000 0.819 36 E CB -0.268 29.523 29.700 0.151 0.000 0.745 36 E HN 0.551 nan 8.360 nan 0.000 0.477 37 Q N -0.255 119.566 119.800 0.035 0.000 2.488 37 Q HA 0.005 4.345 4.340 -0.001 0.000 0.211 37 Q C 1.397 177.344 176.000 -0.090 0.000 0.967 37 Q CA 0.340 56.120 55.803 -0.037 0.000 0.926 37 Q CB 0.059 28.782 28.738 -0.026 0.000 0.992 37 Q HN 0.332 nan 8.270 nan 0.000 0.506 38 L N 0.347 121.549 121.223 -0.035 0.000 2.622 38 L HA -0.108 4.232 4.340 -0.001 0.000 0.233 38 L C 2.336 179.213 176.870 0.012 0.000 1.156 38 L CA 0.032 54.829 54.840 -0.072 0.000 0.866 38 L CB -0.606 41.471 42.059 0.029 0.000 0.980 38 L HN 0.511 nan 8.230 nan 0.000 0.448 39 C N -1.996 117.287 119.300 -0.029 0.000 2.401 39 C HA -0.141 4.319 4.460 -0.001 0.000 0.286 39 C C 3.031 177.885 174.990 -0.227 0.000 1.332 39 C CA 0.577 59.572 59.018 -0.037 0.000 1.795 39 C CB -1.445 26.224 27.740 -0.119 0.000 1.922 39 C HN 0.659 nan 8.230 nan 0.000 0.520 40 S N 0.436 115.823 115.700 -0.522 0.000 2.461 40 S HA 0.317 4.787 4.470 -0.001 0.000 0.228 40 S C 1.887 176.262 174.600 -0.376 0.000 1.005 40 S CA 1.584 59.370 58.200 -0.691 0.000 0.942 40 S CB -0.854 62.029 63.200 -0.530 0.000 0.776 40 S HN 1.845 nan 8.310 nan 0.000 0.514 41 G N 0.795 109.303 108.800 -0.486 0.000 2.234 41 G HA2 -0.315 3.645 3.960 -0.001 0.000 0.260 41 G HA3 -0.315 3.645 3.960 -0.001 0.000 0.260 41 G C 1.128 175.688 174.900 -0.566 0.000 0.987 41 G CA 0.447 44.956 45.100 -0.986 0.000 0.625 41 G HN 1.308 nan 8.290 nan 0.000 0.532 42 A N 0.404 122.980 122.820 -0.406 0.000 1.930 42 A HA 0.488 4.808 4.320 -0.001 0.000 0.217 42 A C 2.816 180.265 177.584 -0.224 0.000 1.175 42 A CA 2.506 54.337 52.037 -0.344 0.000 0.627 42 A CB -0.782 18.044 19.000 -0.289 0.000 0.815 42 A HN 1.764 nan 8.150 nan 0.000 0.443 43 A N -0.996 121.639 122.820 -0.308 0.000 1.902 43 A HA -0.058 4.262 4.320 -0.001 0.000 0.217 43 A C 2.051 179.473 177.584 -0.271 0.000 1.181 43 A CA 1.567 53.390 52.037 -0.357 0.000 0.623 43 A CB -0.820 17.903 19.000 -0.461 0.000 0.818 43 A HN 0.550 nan 8.150 nan 0.000 0.443 44 Y N -0.395 119.813 120.300 -0.153 0.000 2.181 44 Y HA -0.239 4.310 4.550 -0.001 0.000 0.288 44 Y C 2.885 178.817 175.900 0.053 0.000 1.146 44 Y CA 0.574 58.569 58.100 -0.176 0.000 1.164 44 Y CB -1.425 36.846 38.460 -0.315 0.000 0.982 44 Y HN 0.371 nan 8.280 nan 0.000 0.515 45 C N -0.472 118.875 119.300 0.079 0.000 2.413 45 C HA -0.259 4.201 4.460 -0.001 0.000 0.276 45 C C 2.822 177.923 174.990 0.186 0.000 1.236 45 C CA 1.607 60.682 59.018 0.096 0.000 1.735 45 C CB -1.100 26.593 27.740 -0.079 0.000 2.031 45 C HN 0.590 nan 8.230 nan 0.000 0.474 46 Q N -0.836 119.039 119.800 0.125 0.000 2.167 46 Q HA -0.122 4.218 4.340 -0.001 0.000 0.202 46 Q C 1.932 177.986 176.000 0.089 0.000 0.970 46 Q CA 1.514 57.395 55.803 0.131 0.000 0.855 46 Q CB -0.218 28.565 28.738 0.075 0.000 0.911 46 Q HN 0.743 nan 8.270 nan 0.000 0.438 47 F N -0.580 119.476 119.950 0.176 0.000 2.216 47 F HA -0.226 4.300 4.527 -0.001 0.000 0.300 47 F C 2.278 178.326 175.800 0.414 0.000 1.085 47 F CA 0.422 58.602 58.000 0.301 0.000 1.326 47 F CB 0.038 39.372 39.000 0.556 0.000 1.027 47 F HN 0.193 nan 8.300 nan 0.000 0.497 48 M N -0.166 119.843 119.600 0.682 0.000 2.175 48 M HA -0.214 4.265 4.480 -0.001 0.000 0.264 48 M C 1.761 178.293 176.300 0.386 0.000 1.063 48 M CA 1.529 57.193 55.300 0.606 0.000 1.119 48 M CB -1.064 31.926 32.600 0.649 0.000 1.377 48 M HN 0.113 nan 8.290 nan 0.000 0.415 49 D N 0.049 120.621 120.400 0.286 0.000 2.123 49 D HA -0.205 4.434 4.640 -0.001 0.000 0.196 49 D C 2.074 178.422 176.300 0.081 0.000 0.992 49 D CA 1.372 55.504 54.000 0.219 0.000 0.833 49 D CB -0.018 40.935 40.800 0.255 0.000 0.954 49 D HN 0.288 nan 8.370 nan 0.000 0.455 50 M N -0.517 118.982 119.600 -0.168 0.000 2.132 50 M HA -0.108 4.372 4.480 -0.001 0.000 0.263 50 M C 1.863 178.063 176.300 -0.166 0.000 1.065 50 M CA 1.234 56.239 55.300 -0.492 0.000 1.122 50 M CB -0.001 32.234 32.600 -0.608 0.000 1.365 50 M HN 0.120 nan 8.290 nan 0.000 0.411 51 L N -0.996 120.129 121.223 -0.163 0.000 2.027 51 L HA -0.059 4.281 4.340 -0.001 0.000 0.206 51 L C 0.187 176.607 176.870 -0.749 0.000 1.074 51 L CA 0.948 55.420 54.840 -0.615 0.000 0.745 51 L CB -0.144 41.349 42.059 -0.943 0.000 0.898 51 L HN 0.221 nan 8.230 nan 0.000 0.433 52 F N -0.804 119.202 119.950 0.094 0.000 2.660 52 F HA 0.341 4.867 4.527 -0.001 0.000 0.352 52 F C -2.338 173.534 175.800 0.120 0.000 1.257 52 F CA -2.183 55.874 58.000 0.094 0.000 1.200 52 F CB 0.350 39.418 39.000 0.113 0.000 1.473 52 F HN -0.270 nan 8.300 nan 0.000 0.561 53 P HA 0.100 nan 4.420 nan 0.000 0.261 53 P C 0.968 178.385 177.300 0.195 0.000 1.183 53 P CA 1.365 64.589 63.100 0.206 0.000 0.761 53 P CB 0.679 32.484 31.700 0.175 0.000 0.785 54 G N 2.701 111.613 108.800 0.187 0.000 2.194 54 G HA2 -0.301 3.659 3.960 -0.001 0.000 0.236 54 G HA3 -0.301 3.659 3.960 -0.001 0.000 0.236 54 G C 1.210 176.206 174.900 0.161 0.000 0.987 54 G CA 0.440 45.632 45.100 0.154 0.000 0.635 54 G HN 0.568 nan 8.290 nan 0.000 0.520 55 S N -0.970 114.856 115.700 0.211 0.000 2.481 55 S HA 0.441 4.911 4.470 -0.001 0.000 0.231 55 S C 0.745 175.461 174.600 0.193 0.000 0.996 55 S CA 0.985 59.311 58.200 0.209 0.000 0.942 55 S CB 0.419 63.797 63.200 0.297 0.000 0.768 55 S HN 0.446 nan 8.310 nan 0.000 0.520 56 I N 1.497 122.182 120.570 0.192 0.000 2.545 56 I HA 0.562 4.731 4.170 -0.001 0.000 0.292 56 I C -0.045 176.148 176.117 0.127 0.000 1.040 56 I CA -2.113 59.284 61.300 0.162 0.000 1.068 56 I CB 1.361 39.476 38.000 0.192 0.000 1.251 56 I HN 0.148 nan 8.210 nan 0.000 0.424 57 A N 6.887 129.761 122.820 0.091 0.000 2.990 57 A HA 0.191 4.510 4.320 -0.001 0.000 0.282 57 A C 1.442 179.067 177.584 0.069 0.000 1.688 57 A CA -0.084 51.998 52.037 0.075 0.000 1.391 57 A CB -0.582 18.449 19.000 0.053 0.000 1.112 57 A HN 0.855 nan 8.150 nan 0.000 0.588 58 L N 0.326 121.612 121.223 0.106 0.000 2.081 58 L HA -0.194 4.145 4.340 -0.001 0.000 0.212 58 L C 2.517 179.460 176.870 0.122 0.000 1.080 58 L CA 2.105 57.028 54.840 0.138 0.000 0.754 58 L CB -0.200 41.978 42.059 0.198 0.000 0.893 58 L HN 0.704 nan 8.230 nan 0.000 0.433 59 K N 0.388 120.848 120.400 0.100 0.000 2.209 59 K HA -0.169 4.150 4.320 -0.001 0.000 0.204 59 K C 1.825 178.454 176.600 0.048 0.000 1.048 59 K CA 1.335 57.673 56.287 0.085 0.000 0.940 59 K CB -0.015 32.524 32.500 0.066 0.000 0.729 59 K HN 0.097 nan 8.250 nan 0.000 0.451 60 K N 0.058 120.469 120.400 0.019 0.000 2.400 60 K HA 0.106 4.425 4.320 -0.001 0.000 0.194 60 K C -0.121 176.435 176.600 -0.073 0.000 1.033 60 K CA 0.089 56.369 56.287 -0.011 0.000 1.021 60 K CB 0.179 32.677 32.500 -0.004 0.000 0.808 60 K HN -0.045 nan 8.250 nan 0.000 0.505 61 V N 2.887 122.717 119.914 -0.141 0.000 2.637 61 V HA 0.010 4.129 4.120 -0.001 0.000 0.296 61 V C 0.609 176.443 176.094 -0.433 0.000 1.046 61 V CA -0.000 62.079 62.300 -0.367 0.000 1.066 61 V CB 0.617 32.045 31.823 -0.658 0.000 0.968 61 V HN 0.058 nan 8.190 nan 0.000 0.483 62 K N 4.827 125.007 120.400 -0.366 0.000 2.206 62 K HA 0.281 4.600 4.320 -0.001 0.000 0.268 62 K C 0.038 176.480 176.600 -0.264 0.000 1.111 62 K CA -0.102 56.054 56.287 -0.217 0.000 0.955 62 K CB 0.288 32.729 32.500 -0.099 0.000 1.406 62 K HN 0.527 nan 8.250 nan 0.000 0.427 63 F N 0.980 120.912 119.950 -0.030 0.000 2.502 63 F HA -0.055 4.472 4.527 -0.001 0.000 0.298 63 F C 1.339 177.117 175.800 -0.037 0.000 1.111 63 F CA 0.748 58.719 58.000 -0.049 0.000 1.445 63 F CB 0.226 39.193 39.000 -0.055 0.000 1.081 63 F HN 0.400 nan 8.300 nan 0.000 0.558 64 Q N 0.048 119.922 119.800 0.124 0.000 2.182 64 Q HA 0.405 4.745 4.340 -0.001 0.000 0.270 64 Q C 0.195 176.231 176.000 0.060 0.000 0.861 64 Q CA -0.256 55.595 55.803 0.081 0.000 1.098 64 Q CB 0.541 29.319 28.738 0.067 0.000 1.188 64 Q HN 0.172 nan 8.270 nan 0.000 0.464 65 A N 0.923 123.782 122.820 0.066 0.000 2.531 65 A HA 0.098 4.417 4.320 -0.001 0.000 0.236 65 A C 0.627 178.316 177.584 0.176 0.000 1.062 65 A CA 0.482 52.575 52.037 0.093 0.000 0.760 65 A CB 0.351 19.455 19.000 0.173 0.000 0.995 65 A HN 0.275 nan 8.150 nan 0.000 0.501 66 K N 1.414 121.841 120.400 0.043 0.000 2.554 66 K HA 0.271 4.590 4.320 -0.001 0.000 0.211 66 K C -0.713 175.780 176.600 -0.178 0.000 1.226 66 K CA 0.145 56.467 56.287 0.059 0.000 1.025 66 K CB 0.411 32.929 32.500 0.029 0.000 1.021 66 K HN 0.667 nan 8.250 nan 0.000 0.600 67 L N 0.973 121.893 121.223 -0.506 0.000 2.362 67 L HA 0.332 4.672 4.340 -0.001 0.000 0.271 67 L C 1.549 177.730 176.870 -1.149 0.000 1.002 67 L CA -0.489 53.945 54.840 -0.677 0.000 0.818 67 L CB 2.225 43.932 42.059 -0.586 0.000 1.298 67 L HN 0.027 nan 8.230 nan 0.000 0.420 68 E N 1.471 121.183 120.200 -0.813 0.000 2.160 68 E HA -0.238 4.111 4.350 -0.001 0.000 0.195 68 E C 1.635 178.014 176.600 -0.369 0.000 0.991 68 E CA 1.579 57.594 56.400 -0.643 0.000 0.810 68 E CB 0.134 29.726 29.700 -0.179 0.000 0.742 68 E HN 0.781 nan 8.360 nan 0.000 0.466 69 H N -0.722 118.226 119.070 -0.203 0.000 2.495 69 H HA 0.012 4.568 4.556 -0.001 0.000 0.287 69 H C 1.345 176.633 175.328 -0.067 0.000 1.033 69 H CA 1.073 57.065 56.048 -0.093 0.000 1.307 69 H CB -0.119 29.600 29.762 -0.072 0.000 1.401 69 H HN 0.307 nan 8.280 nan 0.000 0.555 70 E N 0.583 120.543 120.200 -0.400 0.000 2.107 70 E HA -0.099 4.250 4.350 -0.001 0.000 0.191 70 E C 1.683 178.304 176.600 0.035 0.000 0.982 70 E CA 0.609 56.905 56.400 -0.172 0.000 0.809 70 E CB -0.050 29.508 29.700 -0.236 0.000 0.756 70 E HN 0.406 nan 8.360 nan 0.000 0.459 71 Y N 0.649 120.916 120.300 -0.055 0.000 2.181 71 Y HA -0.156 4.393 4.550 -0.001 0.000 0.288 71 Y C 2.113 178.092 175.900 0.131 0.000 1.146 71 Y CA 0.440 58.560 58.100 0.032 0.000 1.164 71 Y CB -0.715 37.798 38.460 0.088 0.000 0.982 71 Y HN 0.064 nan 8.280 nan 0.000 0.515 72 I N -0.193 120.527 120.570 0.249 0.000 2.315 72 I HA -0.310 3.859 4.170 -0.001 0.000 0.248 72 I C 2.269 178.474 176.117 0.147 0.000 1.117 72 I CA 1.227 62.649 61.300 0.203 0.000 1.404 72 I CB -0.429 37.642 38.000 0.120 0.000 1.071 72 I HN 0.260 nan 8.210 nan 0.000 0.419 73 Q N 0.476 120.332 119.800 0.093 0.000 2.084 73 Q HA -0.195 4.144 4.340 -0.001 0.000 0.202 73 Q C 1.996 178.002 176.000 0.010 0.000 0.978 73 Q CA 1.396 57.227 55.803 0.047 0.000 0.844 73 Q CB -0.155 28.600 28.738 0.029 0.000 0.898 73 Q HN 0.492 nan 8.270 nan 0.000 0.426 74 N N 0.160 118.847 118.700 -0.023 0.000 2.120 74 N HA -0.132 4.608 4.740 -0.001 0.000 0.188 74 N C 1.407 176.818 175.510 -0.166 0.000 1.024 74 N CA 1.139 54.101 53.050 -0.148 0.000 0.852 74 N CB -0.307 38.029 38.487 -0.251 0.000 1.003 74 N HN 0.165 nan 8.380 nan 0.000 0.424 75 F N 1.539 121.464 119.950 -0.040 0.000 2.234 75 F HA 0.002 4.529 4.527 -0.001 0.000 0.299 75 F C 2.119 177.862 175.800 -0.095 0.000 1.087 75 F CA 0.924 58.874 58.000 -0.084 0.000 1.340 75 F CB -0.013 38.927 39.000 -0.100 0.000 1.031 75 F HN -0.016 nan 8.300 nan 0.000 0.500 76 K N -0.196 120.263 120.400 0.098 0.000 2.148 76 K HA -0.122 4.198 4.320 -0.001 0.000 0.204 76 K C 2.016 178.626 176.600 0.017 0.000 1.050 76 K CA 0.930 57.243 56.287 0.044 0.000 0.942 76 K CB -0.144 32.379 32.500 0.039 0.000 0.724 76 K HN 0.170 nan 8.250 nan 0.000 0.446 77 I N 1.123 121.692 120.570 -0.002 0.000 2.226 77 I HA -0.247 3.922 4.170 -0.001 0.000 0.245 77 I C 2.341 178.455 176.117 -0.005 0.000 1.100 77 I CA 1.038 62.335 61.300 -0.005 0.000 1.374 77 I CB -0.734 37.248 38.000 -0.032 0.000 1.057 77 I HN 0.164 nan 8.210 nan 0.000 0.413 78 L N 0.999 122.187 121.223 -0.057 0.000 2.012 78 L HA -0.238 4.102 4.340 -0.001 0.000 0.210 78 L C 2.595 179.342 176.870 -0.205 0.000 1.073 78 L CA 1.846 56.613 54.840 -0.122 0.000 0.748 78 L CB -0.729 41.203 42.059 -0.211 0.000 0.891 78 L HN 0.255 nan 8.230 nan 0.000 0.431 79 Q N -0.925 118.791 119.800 -0.141 0.000 2.096 79 Q HA -0.206 4.134 4.340 -0.001 0.000 0.204 79 Q C 2.218 178.252 176.000 0.056 0.000 0.982 79 Q CA 1.697 57.458 55.803 -0.071 0.000 0.850 79 Q CB -0.394 28.333 28.738 -0.019 0.000 0.901 79 Q HN 0.697 nan 8.270 nan 0.000 0.422 80 A N 0.698 123.550 122.820 0.054 0.000 1.969 80 A HA -0.066 4.253 4.320 -0.001 0.000 0.218 80 A C 2.247 179.912 177.584 0.134 0.000 1.169 80 A CA 1.454 53.542 52.037 0.085 0.000 0.635 80 A CB -0.947 18.091 19.000 0.064 0.000 0.810 80 A HN 0.476 nan 8.150 nan 0.000 0.445 81 G N -1.202 107.699 108.800 0.167 0.000 2.402 81 G HA2 -0.167 3.793 3.960 -0.001 0.000 0.216 81 G HA3 -0.167 3.793 3.960 -0.001 0.000 0.216 81 G C 1.490 176.616 174.900 0.377 0.000 1.162 81 G CA 0.892 46.149 45.100 0.261 0.000 0.777 81 G HN 0.508 nan 8.290 nan 0.000 0.539 82 F N 0.846 120.880 119.950 0.139 0.000 2.095 82 F HA -0.086 4.440 4.527 -0.001 0.000 0.298 82 F C 2.805 178.637 175.800 0.054 0.000 1.104 82 F CA 1.390 59.452 58.000 0.103 0.000 1.232 82 F CB 0.010 39.067 39.000 0.095 0.000 0.987 82 F HN 0.106 nan 8.300 nan 0.000 0.475 83 K N 0.845 121.395 120.400 0.251 0.000 2.026 83 K HA -0.236 4.084 4.320 -0.001 0.000 0.208 83 K C 2.245 178.898 176.600 0.088 0.000 1.048 83 K CA 1.396 57.763 56.287 0.134 0.000 0.929 83 K CB -0.217 32.345 32.500 0.102 0.000 0.713 83 K HN 0.070 nan 8.250 nan 0.000 0.439 84 R N -0.229 120.329 120.500 0.096 0.000 2.096 84 R HA -0.079 4.260 4.340 -0.001 0.000 0.235 84 R C 1.329 177.632 176.300 0.005 0.000 1.127 84 R CA 1.440 57.574 56.100 0.055 0.000 0.968 84 R CB 0.054 30.398 30.300 0.074 0.000 0.861 84 R HN 0.206 nan 8.270 nan 0.000 0.440 85 M N -0.404 119.188 119.600 -0.014 0.000 2.431 85 M HA 0.237 4.716 4.480 -0.001 0.000 0.237 85 M C 0.774 177.002 176.300 -0.120 0.000 1.130 85 M CA 0.644 55.848 55.300 -0.159 0.000 1.002 85 M CB 0.553 32.931 32.600 -0.370 0.000 1.524 85 M HN 0.430 nan 8.290 nan 0.000 0.482 86 G N 1.310 110.089 108.800 -0.035 0.000 2.160 86 G HA2 -0.184 3.776 3.960 -0.001 0.000 0.244 86 G HA3 -0.184 3.776 3.960 -0.001 0.000 0.244 86 G C -0.015 174.869 174.900 -0.027 0.000 1.022 86 G CA -0.041 45.047 45.100 -0.019 0.000 0.741 86 G HN 0.345 nan 8.290 nan 0.000 0.508 87 V N 1.503 121.378 119.914 -0.065 0.000 2.508 87 V HA 0.356 4.475 4.120 -0.001 0.000 0.281 87 V C 1.080 177.096 176.094 -0.129 0.000 1.041 87 V CA 0.494 62.678 62.300 -0.194 0.000 1.016 87 V CB 1.439 32.878 31.823 -0.639 0.000 0.984 87 V HN 0.514 nan 8.190 nan 0.000 0.478 88 D N 2.485 122.825 120.400 -0.101 0.000 2.388 88 D HA 0.065 4.704 4.640 -0.001 0.000 0.221 88 D C 0.464 176.718 176.300 -0.077 0.000 1.133 88 D CA -0.525 53.457 54.000 -0.029 0.000 0.831 88 D CB 0.156 40.990 40.800 0.057 0.000 0.962 88 D HN 0.375 nan 8.370 nan 0.000 0.502 89 K N 1.243 121.524 120.400 -0.198 0.000 2.379 89 K HA 0.229 4.548 4.320 -0.001 0.000 0.284 89 K C -0.182 176.364 176.600 -0.089 0.000 1.044 89 K CA -0.336 55.765 56.287 -0.310 0.000 0.974 89 K CB 0.350 32.371 32.500 -0.798 0.000 0.962 89 K HN 0.073 nan 8.250 nan 0.000 0.474 90 I N 6.138 126.644 120.570 -0.105 0.000 2.441 90 I HA 0.180 4.349 4.170 -0.001 0.000 0.287 90 I C 0.205 176.284 176.117 -0.063 0.000 1.049 90 I CA -0.544 60.728 61.300 -0.047 0.000 1.381 90 I CB 0.704 38.669 38.000 -0.060 0.000 1.409 90 I HN 0.469 nan 8.210 nan 0.000 0.523 91 I N 8.034 128.561 120.570 -0.072 0.000 2.325 91 I HA 0.217 4.386 4.170 -0.001 0.000 0.291 91 I C -1.816 174.108 176.117 -0.321 0.000 1.019 91 I CA -1.700 59.453 61.300 -0.244 0.000 1.302 91 I CB 0.849 38.656 38.000 -0.321 0.000 1.401 91 I HN 0.381 nan 8.210 nan 0.000 0.485 92 P HA 0.086 nan 4.420 nan 0.000 0.230 92 P C 1.043 178.090 177.300 -0.423 0.000 1.791 92 P CA -0.081 62.836 63.100 -0.304 0.000 1.020 92 P CB 0.258 31.825 31.700 -0.221 0.000 1.977 93 V N 1.760 121.402 119.914 -0.454 0.000 2.282 93 V HA -0.294 3.825 4.120 -0.001 0.000 0.249 93 V C 2.462 178.318 176.094 -0.396 0.000 1.057 93 V CA 2.543 64.488 62.300 -0.592 0.000 1.032 93 V CB -0.988 30.605 31.823 -0.384 0.000 0.645 93 V HN 0.387 nan 8.190 nan 0.000 0.447 94 D N 0.407 120.670 120.400 -0.230 0.000 2.123 94 D HA -0.240 4.399 4.640 -0.001 0.000 0.196 94 D C 1.845 178.068 176.300 -0.127 0.000 0.992 94 D CA 1.442 55.359 54.000 -0.137 0.000 0.833 94 D CB -0.448 40.298 40.800 -0.090 0.000 0.954 94 D HN 0.355 nan 8.370 nan 0.000 0.455 95 K N 0.220 120.527 120.400 -0.154 0.000 2.155 95 K HA 0.079 4.398 4.320 -0.001 0.000 0.203 95 K C 2.537 179.067 176.600 -0.116 0.000 1.052 95 K CA 0.190 56.413 56.287 -0.107 0.000 0.948 95 K CB -0.126 32.317 32.500 -0.095 0.000 0.728 95 K HN 0.322 nan 8.250 nan 0.000 0.448 96 L N 1.115 122.195 121.223 -0.239 0.000 2.044 96 L HA -0.113 4.227 4.340 -0.001 0.000 0.205 96 L C 2.437 179.250 176.870 -0.095 0.000 1.075 96 L CA 0.911 55.612 54.840 -0.230 0.000 0.747 96 L CB -0.752 40.956 42.059 -0.585 0.000 0.903 96 L HN -0.041 nan 8.230 nan 0.000 0.435 97 V N -3.409 116.443 119.914 -0.103 0.000 2.970 97 V HA -0.088 4.032 4.120 -0.001 0.000 0.260 97 V C 2.135 178.327 176.094 0.163 0.000 1.100 97 V CA 1.022 63.395 62.300 0.121 0.000 1.122 97 V CB -0.679 31.254 31.823 0.183 0.000 0.721 97 V HN 0.291 nan 8.190 nan 0.000 0.483 98 K N 1.438 121.881 120.400 0.073 0.000 2.439 98 K HA 0.191 4.510 4.320 -0.001 0.000 0.197 98 K C 1.694 178.346 176.600 0.088 0.000 1.041 98 K CA 0.769 57.103 56.287 0.079 0.000 0.970 98 K CB -0.620 31.905 32.500 0.041 0.000 0.773 98 K HN 0.970 nan 8.250 nan 0.000 0.479 99 G N 2.135 110.982 108.800 0.078 0.000 2.147 99 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.244 99 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.244 99 G C -0.276 174.685 174.900 0.100 0.000 1.005 99 G CA -0.116 45.034 45.100 0.083 0.000 0.713 99 G HN 0.148 nan 8.290 nan 0.000 0.515 100 K N -0.222 120.229 120.400 0.085 0.000 2.416 100 K HA 0.225 4.544 4.320 -0.001 0.000 0.283 100 K C 1.062 177.749 176.600 0.146 0.000 1.037 100 K CA -0.420 55.932 56.287 0.109 0.000 0.995 100 K CB 0.668 33.212 32.500 0.073 0.000 0.938 100 K HN 0.215 nan 8.250 nan 0.000 0.475 101 F N 3.040 123.029 119.950 0.065 0.000 2.075 101 F HA -0.311 4.216 4.527 0.001 0.000 0.297 101 F C 2.500 178.386 175.800 0.144 0.000 1.113 101 F CA 1.812 59.860 58.000 0.080 0.000 1.218 101 F CB 0.084 39.100 39.000 0.027 0.000 0.984 101 F HN 0.543 nan 8.300 nan 0.000 0.472 102 Q N 0.884 120.774 119.800 0.150 0.000 2.084 102 Q HA -0.200 4.139 4.340 -0.001 0.000 0.202 102 Q C 1.791 177.810 176.000 0.031 0.000 0.978 102 Q CA 2.324 58.180 55.803 0.089 0.000 0.844 102 Q CB -0.649 28.202 28.738 0.187 0.000 0.898 102 Q HN 0.529 nan 8.270 nan 0.000 0.426 103 D N -0.540 119.885 120.400 0.042 0.000 2.117 103 D HA -0.124 4.516 4.640 -0.001 0.000 0.198 103 D C 1.441 177.786 176.300 0.074 0.000 0.982 103 D CA 0.865 54.890 54.000 0.043 0.000 0.828 103 D CB -0.142 40.664 40.800 0.010 0.000 0.967 103 D HN 0.368 nan 8.370 nan 0.000 0.464 104 N N 0.468 119.200 118.700 0.054 0.000 2.188 104 N HA -0.114 4.626 4.740 -0.001 0.000 0.184 104 N C 1.778 177.400 175.510 0.187 0.000 1.018 104 N CA 0.432 53.569 53.050 0.145 0.000 0.858 104 N CB -0.285 38.274 38.487 0.120 0.000 0.989 104 N HN 0.223 nan 8.380 nan 0.000 0.426 105 F N 2.139 121.942 119.950 -0.246 0.000 2.146 105 F HA -0.161 4.366 4.527 -0.000 0.000 0.298 105 F C 2.703 178.484 175.800 -0.031 0.000 1.096 105 F CA 1.047 58.890 58.000 -0.261 0.000 1.275 105 F CB 0.100 38.691 39.000 -0.681 0.000 1.008 105 F HN 0.075 nan 8.300 nan 0.000 0.480 106 E N -0.023 120.183 120.200 0.010 0.000 2.077 106 E HA -0.318 4.031 4.350 -0.001 0.000 0.193 106 E C 2.145 178.808 176.600 0.105 0.000 0.989 106 E CA 1.628 58.022 56.400 -0.009 0.000 0.800 106 E CB -0.691 29.038 29.700 0.047 0.000 0.746 106 E HN 0.477 nan 8.360 nan 0.000 0.452 107 F N 0.918 120.910 119.950 0.070 0.000 2.146 107 F HA -0.130 4.396 4.527 -0.001 0.000 0.298 107 F C 2.217 178.200 175.800 0.304 0.000 1.096 107 F CA 1.362 59.460 58.000 0.162 0.000 1.275 107 F CB -0.330 38.722 39.000 0.087 0.000 1.008 107 F HN -0.011 nan 8.300 nan 0.000 0.480 108 V N 0.391 120.498 119.914 0.322 0.000 2.515 108 V HA -0.216 3.903 4.120 -0.001 0.000 0.250 108 V C 2.279 178.446 176.094 0.122 0.000 1.058 108 V CA 1.720 64.224 62.300 0.339 0.000 1.064 108 V CB -0.342 31.757 31.823 0.461 0.000 0.675 108 V HN 0.365 nan 8.190 nan 0.000 0.461 109 Q N -1.066 118.709 119.800 -0.041 0.000 2.084 109 Q HA -0.270 4.069 4.340 -0.001 0.000 0.202 109 Q C 1.857 177.797 176.000 -0.100 0.000 0.978 109 Q CA 2.504 58.215 55.803 -0.152 0.000 0.844 109 Q CB -0.536 28.038 28.738 -0.272 0.000 0.898 109 Q HN 0.911 nan 8.270 nan 0.000 0.426 110 W N 0.506 121.688 121.300 -0.197 0.000 2.355 110 W HA -0.239 4.420 4.660 -0.001 0.000 0.309 110 W C 2.021 178.426 176.519 -0.192 0.000 1.206 110 W CA 1.478 58.696 57.345 -0.211 0.000 1.284 110 W CB -0.742 28.567 29.460 -0.251 0.000 1.145 110 W HN 0.115 nan 8.180 nan 0.000 0.502 111 F N 2.063 121.737 119.950 -0.460 0.000 2.171 111 F HA -0.194 4.333 4.527 -0.001 0.000 0.300 111 F C 2.438 178.000 175.800 -0.397 0.000 1.090 111 F CA 2.487 60.125 58.000 -0.603 0.000 1.293 111 F CB -0.616 38.258 39.000 -0.210 0.000 1.013 111 F HN -0.129 nan 8.300 nan 0.000 0.486 112 K N 0.946 121.213 120.400 -0.223 0.000 2.057 112 K HA -0.179 4.141 4.320 -0.001 0.000 0.207 112 K C 1.857 178.131 176.600 -0.542 0.000 1.049 112 K CA 1.775 57.719 56.287 -0.571 0.000 0.931 112 K CB -0.287 31.760 32.500 -0.755 0.000 0.714 112 K HN 0.228 nan 8.250 nan 0.000 0.440 113 K N -0.680 119.416 120.400 -0.506 0.000 2.097 113 K HA -0.114 4.205 4.320 -0.001 0.000 0.206 113 K C 2.054 178.344 176.600 -0.517 0.000 1.049 113 K CA 1.542 57.559 56.287 -0.450 0.000 0.933 113 K CB -0.358 31.920 32.500 -0.371 0.000 0.717 113 K HN 0.179 nan 8.250 nan 0.000 0.442 114 F N 0.989 120.357 119.950 -0.971 0.000 2.102 114 F HA -0.247 4.279 4.527 -0.001 0.000 0.298 114 F C 2.037 177.441 175.800 -0.661 0.000 1.105 114 F CA 1.280 58.701 58.000 -0.964 0.000 1.239 114 F CB -0.291 37.738 39.000 -1.618 0.000 0.991 114 F HN -0.043 nan 8.300 nan 0.000 0.474 115 F N 1.621 121.050 119.950 -0.869 0.000 2.065 115 F HA -0.270 4.256 4.527 -0.000 0.000 0.298 115 F C 2.193 177.679 175.800 -0.524 0.000 1.112 115 F CA 2.303 59.883 58.000 -0.699 0.000 1.212 115 F CB -0.726 37.992 39.000 -0.471 0.000 0.975 115 F HN -0.042 nan 8.300 nan 0.000 0.476 116 D N 0.241 120.476 120.400 -0.275 0.000 2.218 116 D HA -0.105 4.535 4.640 -0.001 0.000 0.204 116 D C 2.207 178.330 176.300 -0.295 0.000 0.976 116 D CA 1.247 55.117 54.000 -0.215 0.000 0.853 116 D CB -0.500 40.175 40.800 -0.209 0.000 0.939 116 D HN 0.401 nan 8.370 nan 0.000 0.481 117 A N 0.032 122.619 122.820 -0.389 0.000 2.119 117 A HA -0.052 4.268 4.320 -0.001 0.000 0.216 117 A C 1.662 179.017 177.584 -0.382 0.000 1.152 117 A CA 0.991 52.825 52.037 -0.339 0.000 0.708 117 A CB -0.188 18.618 19.000 -0.325 0.000 0.805 117 A HN 0.168 nan 8.150 nan 0.000 0.460 118 N N -2.997 115.372 118.700 -0.552 0.000 2.257 118 N HA 0.164 4.903 4.740 -0.001 0.000 0.200 118 N C -0.020 175.155 175.510 -0.558 0.000 1.163 118 N CA -0.340 52.384 53.050 -0.543 0.000 0.891 118 N CB 0.204 38.236 38.487 -0.759 0.000 1.067 118 N HN 0.540 nan 8.380 nan 0.000 0.497 119 Y N 2.351 122.182 120.300 -0.781 0.000 2.526 119 Y HA -0.037 4.513 4.550 -0.001 0.000 0.330 119 Y C 0.584 176.246 175.900 -0.396 0.000 1.156 119 Y CA -0.167 57.493 58.100 -0.734 0.000 1.419 119 Y CB 0.656 38.602 38.460 -0.856 0.000 1.250 119 Y HN 0.199 nan 8.280 nan 0.000 0.540 120 D N 2.847 122.797 120.400 -0.750 0.000 2.369 120 D HA 0.130 4.770 4.640 -0.001 0.000 0.211 120 D C 1.406 177.275 176.300 -0.718 0.000 1.077 120 D CA 0.526 54.176 54.000 -0.582 0.000 0.842 120 D CB 0.312 40.913 40.800 -0.331 0.000 0.947 120 D HN 0.904 nan 8.370 nan 0.000 0.509 121 G N 1.342 109.282 108.800 -1.433 0.000 2.176 121 G HA2 -0.330 3.630 3.960 -0.001 0.000 0.253 121 G HA3 -0.330 3.630 3.960 -0.001 0.000 0.253 121 G C 0.191 174.904 174.900 -0.312 0.000 0.979 121 G CA 0.179 44.765 45.100 -0.857 0.000 0.641 121 G HN 0.733 nan 8.290 nan 0.000 0.530 122 K N 0.772 121.029 120.400 -0.238 0.000 2.469 122 K HA 0.341 4.660 4.320 -0.001 0.000 0.274 122 K C -0.411 176.296 176.600 0.179 0.000 0.983 122 K CA -0.125 56.170 56.287 0.014 0.000 0.974 122 K CB 0.735 33.266 32.500 0.051 0.000 0.913 122 K HN 0.017 nan 8.250 nan 0.000 0.493 123 D N 1.225 121.711 120.400 0.145 0.000 2.443 123 D HA 0.039 4.678 4.640 -0.001 0.000 0.239 123 D C -1.168 175.288 176.300 0.261 0.000 1.136 123 D CA 0.624 54.728 54.000 0.174 0.000 0.879 123 D CB 0.226 41.083 40.800 0.096 0.000 1.195 123 D HN 0.525 nan 8.370 nan 0.000 0.443 124 Y N 1.238 121.592 120.300 0.091 0.000 2.358 124 Y HA 0.146 4.696 4.550 -0.001 0.000 0.324 124 Y C -1.584 174.331 175.900 0.025 0.000 1.123 124 Y CA -0.931 57.211 58.100 0.070 0.000 1.067 124 Y CB 1.515 40.041 38.460 0.110 0.000 1.230 124 Y HN 0.138 nan 8.280 nan 0.000 0.429 125 D N 8.564 128.666 120.400 -0.497 0.000 2.454 125 D HA 0.328 4.968 4.640 -0.001 0.000 0.225 125 D C -2.023 173.931 176.300 -0.577 0.000 1.081 125 D CA -2.475 51.304 54.000 -0.368 0.000 0.864 125 D CB 2.039 42.699 40.800 -0.234 0.000 1.040 125 D HN 0.347 nan 8.370 nan 0.000 0.517 126 P HA -0.101 nan 4.420 nan 0.000 0.219 126 P C 1.491 178.630 177.300 -0.269 0.000 1.150 126 P CA 0.290 63.246 63.100 -0.241 0.000 0.814 126 P CB 0.697 32.368 31.700 -0.049 0.000 0.787 127 V N 1.115 120.889 119.914 -0.233 0.000 2.323 127 V HA -0.176 3.944 4.120 -0.001 0.000 0.244 127 V C 2.904 178.865 176.094 -0.222 0.000 1.041 127 V CA 2.068 64.236 62.300 -0.221 0.000 1.025 127 V CB -1.715 30.010 31.823 -0.164 0.000 0.656 127 V HN 0.083 nan 8.190 nan 0.000 0.451 128 A N 0.352 123.044 122.820 -0.212 0.000 1.892 128 A HA -0.215 4.105 4.320 -0.001 0.000 0.218 128 A C 2.443 179.912 177.584 -0.191 0.000 1.188 128 A CA 2.391 54.319 52.037 -0.183 0.000 0.631 128 A CB -0.929 17.967 19.000 -0.174 0.000 0.822 128 A HN 0.599 nan 8.150 nan 0.000 0.447 129 A N -0.245 122.419 122.820 -0.260 0.000 1.940 129 A HA -0.192 4.127 4.320 -0.001 0.000 0.219 129 A C 2.146 179.645 177.584 -0.142 0.000 1.176 129 A CA 1.540 53.465 52.037 -0.188 0.000 0.631 129 A CB -0.469 18.412 19.000 -0.198 0.000 0.814 129 A HN 0.577 nan 8.150 nan 0.000 0.446 130 R N -0.911 119.426 120.500 -0.271 0.000 2.323 130 R HA 0.009 4.349 4.340 -0.001 0.000 0.198 130 R C -0.018 176.166 176.300 -0.194 0.000 0.988 130 R CA 0.698 56.566 56.100 -0.387 0.000 1.041 130 R CB -0.115 29.735 30.300 -0.749 0.000 0.926 130 R HN 0.688 nan 8.270 nan 0.000 0.476 131 Q N -1.748 117.968 119.800 -0.139 0.000 2.493 131 Q HA -0.133 4.206 4.340 -0.001 0.000 0.260 131 Q C 0.198 176.144 176.000 -0.090 0.000 0.905 131 Q CA 0.730 56.481 55.803 -0.086 0.000 1.140 131 Q CB -1.827 26.887 28.738 -0.039 0.000 1.435 131 Q HN 0.544 nan 8.270 nan 0.000 0.581 188 N N 0.719 119.416 118.700 -0.005 0.000 2.510 188 N HA 0.325 5.064 4.740 -0.001 0.000 0.186 188 N C 0.453 175.961 175.510 -0.004 0.000 1.051 188 N CA 1.432 54.479 53.050 -0.005 0.000 0.877 188 N CB 1.347 39.829 38.487 -0.008 0.000 1.183 188 N HN 1.176 nan 8.380 nan 0.000 0.443 189 G N 1.645 110.443 108.800 -0.004 0.000 1.788 189 G HA2 0.043 4.002 3.960 -0.001 0.000 0.267 189 G HA3 0.043 4.002 3.960 -0.001 0.000 0.267 189 G C -1.634 173.265 174.900 -0.003 0.000 1.786 189 G CA -0.628 44.470 45.100 -0.003 0.000 0.915 189 G HN 0.082 nan 8.290 nan 0.000 0.625 190 D N 0.000 120.399 120.400 -0.002 0.000 6.856 190 D HA 0.000 4.640 4.640 -0.001 0.000 0.175 190 D CA 0.000 53.999 54.000 -0.002 0.000 0.868 190 D CB 0.000 40.799 40.800 -0.002 0.000 0.688 190 D HN 0.000 nan 8.370 nan 0.000 0.683