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 2enw_1_A DATA FIRST_RESID 1 DATA SEQUENCE MELWLVRHGE TLWNREGRLL GWTDLPLTAE GEAQARRLKG ALPSLPAFSS DATA SEQUENCE DLLRARRTAE LAGFSPRLYP ELREIHFGAL EGALWETLDP RHKEALLRFQ DATA SEQUENCE GFHPPGGESL SAFQERVFRF LEGLKAPAVL FTHGGVVRAV LRALGEDGLV DATA SEQUENCE PPGSAVAVDW PRRVLVRLAL D 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 0.000 176.361 176.300 0.102 0.000 1.140 1 M CA 0.000 55.348 55.300 0.080 0.000 0.988 1 M CB 0.000 32.660 32.600 0.100 0.000 1.302 2 E N 4.790 125.047 120.200 0.095 0.000 2.265 2 E HA 0.477 4.824 4.350 -0.005 0.000 0.272 2 E C -1.528 175.162 176.600 0.150 0.000 1.067 2 E CA 0.114 56.580 56.400 0.109 0.000 0.900 2 E CB 0.497 30.292 29.700 0.157 0.000 1.017 2 E HN 0.742 nan 8.360 nan 0.000 0.431 3 L N 5.126 126.404 121.223 0.091 0.000 2.410 3 L HA 0.419 4.756 4.340 -0.005 0.000 0.270 3 L C -1.212 175.677 176.870 0.032 0.000 0.983 3 L CA -0.985 53.919 54.840 0.106 0.000 0.822 3 L CB 1.404 43.479 42.059 0.026 0.000 1.285 3 L HN 0.595 nan 8.230 nan 0.000 0.409 4 W N 4.453 125.711 121.300 -0.069 0.000 2.294 4 W HA 0.560 5.219 4.660 -0.002 0.000 0.314 4 W C -0.895 175.513 176.519 -0.184 0.000 1.044 4 W CA -0.322 56.955 57.345 -0.114 0.000 1.284 4 W CB 1.127 30.508 29.460 -0.133 0.000 1.231 4 W HN 0.139 nan 8.180 nan 0.000 0.419 5 L N 4.366 125.573 121.223 -0.027 0.000 2.275 5 L HA 0.525 4.862 4.340 -0.005 0.000 0.288 5 L C -0.065 176.745 176.870 -0.099 0.000 1.046 5 L CA -0.654 54.135 54.840 -0.084 0.000 0.805 5 L CB 0.957 42.969 42.059 -0.078 0.000 1.193 5 L HN 0.050 nan 8.230 nan 0.000 0.426 6 V N 3.616 123.422 119.914 -0.180 0.000 2.417 6 V HA 0.465 4.582 4.120 -0.005 0.000 0.291 6 V C 0.155 176.206 176.094 -0.071 0.000 1.024 6 V CA -0.836 61.379 62.300 -0.143 0.000 0.861 6 V CB 1.664 33.306 31.823 -0.302 0.000 0.985 6 V HN 0.682 nan 8.190 nan 0.000 0.436 7 R N 3.476 123.940 120.500 -0.060 0.000 2.234 7 R HA 0.325 4.662 4.340 -0.005 0.000 0.324 7 R C 0.239 176.468 176.300 -0.119 0.000 1.054 7 R CA -0.587 55.433 56.100 -0.134 0.000 0.912 7 R CB 0.449 30.662 30.300 -0.145 0.000 1.030 7 R HN 0.997 nan 8.270 nan 0.000 0.455 8 H N 1.910 120.973 119.070 -0.012 0.000 2.895 8 H HA 0.178 4.731 4.556 -0.005 0.000 0.371 8 H C 0.587 175.934 175.328 0.031 0.000 1.219 8 H CA 0.029 56.082 56.048 0.008 0.000 1.431 8 H CB 0.209 29.926 29.762 -0.075 0.000 1.414 8 H HN 0.735 nan 8.280 nan 0.000 0.617 9 G N 0.445 109.390 108.800 0.242 0.000 2.664 9 G HA2 0.156 4.113 3.960 -0.005 0.000 0.242 9 G HA3 0.156 4.113 3.960 -0.005 0.000 0.242 9 G C -0.492 174.559 174.900 0.253 0.000 1.225 9 G CA -0.315 44.888 45.100 0.172 0.000 0.849 9 G HN 0.977 nan 8.290 nan 0.000 0.581 10 E N -1.028 119.262 120.200 0.149 0.000 2.398 10 E HA 0.410 4.757 4.350 -0.005 0.000 0.263 10 E C 0.424 177.105 176.600 0.134 0.000 1.046 10 E CA -0.224 56.267 56.400 0.150 0.000 0.908 10 E CB 0.617 30.375 29.700 0.096 0.000 0.963 10 E HN 0.490 nan 8.360 nan 0.000 0.431 11 T N -0.398 114.241 114.554 0.142 0.000 2.905 11 T HA 0.286 4.633 4.350 -0.005 0.000 0.283 11 T C 1.118 175.878 174.700 0.099 0.000 1.031 11 T CA -0.963 61.181 62.100 0.074 0.000 1.002 11 T CB 0.570 69.455 68.868 0.028 0.000 1.200 11 T HN 0.498 nan 8.240 nan 0.000 0.560 12 L N -1.036 120.225 121.223 0.065 0.000 2.083 12 L HA 0.007 4.344 4.340 -0.005 0.000 0.209 12 L C 2.114 179.172 176.870 0.314 0.000 1.083 12 L CA 1.186 56.113 54.840 0.144 0.000 0.752 12 L CB -0.387 41.742 42.059 0.116 0.000 0.899 12 L HN 0.666 nan 8.230 nan 0.000 0.433 13 W N 0.247 121.581 121.300 0.058 0.000 2.848 13 W HA -0.090 4.567 4.660 -0.005 0.000 0.241 13 W C 2.241 178.792 176.519 0.054 0.000 1.289 13 W CA 0.518 57.896 57.345 0.056 0.000 1.396 13 W CB -1.184 28.315 29.460 0.066 0.000 1.138 13 W HN 0.306 nan 8.180 nan 0.000 0.677 14 N N 1.309 120.165 118.700 0.261 0.000 2.173 14 N HA -0.153 4.584 4.740 -0.005 0.000 0.184 14 N C 2.042 177.614 175.510 0.103 0.000 1.025 14 N CA 1.994 55.138 53.050 0.157 0.000 0.852 14 N CB -0.232 38.332 38.487 0.129 0.000 0.998 14 N HN 0.207 nan 8.380 nan 0.000 0.427 15 R N 0.163 120.728 120.500 0.109 0.000 2.115 15 R HA 0.068 4.405 4.340 -0.005 0.000 0.226 15 R C 1.407 177.748 176.300 0.067 0.000 1.100 15 R CA 1.264 57.408 56.100 0.075 0.000 0.980 15 R CB -0.470 29.875 30.300 0.074 0.000 0.875 15 R HN 0.308 nan 8.270 nan 0.000 0.445 16 E N 0.644 120.901 120.200 0.095 0.000 2.358 16 E HA 0.019 4.366 4.350 -0.005 0.000 0.195 16 E C 0.422 177.015 176.600 -0.012 0.000 1.010 16 E CA 0.450 56.876 56.400 0.044 0.000 0.856 16 E CB 0.135 29.868 29.700 0.056 0.000 0.795 16 E HN 0.665 nan 8.360 nan 0.000 0.504 17 G N 2.234 111.039 108.800 0.010 0.000 2.298 17 G HA2 -0.311 3.645 3.960 -0.005 0.000 0.287 17 G HA3 -0.311 3.645 3.960 -0.005 0.000 0.287 17 G C -0.263 174.603 174.900 -0.057 0.000 1.075 17 G CA 0.244 45.340 45.100 -0.006 0.000 0.960 17 G HN 0.105 nan 8.290 nan 0.000 0.502 18 R N -0.851 119.563 120.500 -0.145 0.000 2.589 18 R HA 0.551 4.888 4.340 -0.005 0.000 0.293 18 R C 0.782 176.967 176.300 -0.192 0.000 0.963 18 R CA -1.063 54.826 56.100 -0.352 0.000 0.905 18 R CB 1.334 31.023 30.300 -1.018 0.000 1.144 18 R HN 0.227 nan 8.270 nan 0.000 0.459 19 L N 3.798 124.856 121.223 -0.276 0.000 2.584 19 L HA 0.012 4.349 4.340 -0.005 0.000 0.272 19 L C -0.332 176.543 176.870 0.009 0.000 1.195 19 L CA 0.069 54.676 54.840 -0.387 0.000 0.920 19 L CB 0.059 41.540 42.059 -0.964 0.000 1.173 19 L HN 0.301 nan 8.230 nan 0.000 0.489 20 L N 4.388 125.810 121.223 0.331 0.000 2.318 20 L HA 0.568 4.905 4.340 -0.005 0.000 0.277 20 L C 0.292 177.544 176.870 0.636 0.000 1.008 20 L CA 0.319 55.516 54.840 0.595 0.000 0.846 20 L CB 1.118 43.507 42.059 0.549 0.000 1.220 20 L HN 0.534 nan 8.230 nan 0.000 0.423 21 G N 2.998 112.188 108.800 0.651 0.000 2.583 21 G HA2 0.032 3.989 3.960 -0.005 0.000 0.214 21 G HA3 0.032 3.989 3.960 -0.005 0.000 0.214 21 G C -0.081 175.064 174.900 0.407 0.000 2.072 21 G CA 0.047 45.405 45.100 0.430 0.000 0.745 21 G HN 0.576 nan 8.290 nan 0.000 0.762 22 W N 2.205 123.543 121.300 0.063 0.000 3.290 22 W HA 0.376 5.033 4.660 -0.005 0.000 0.287 22 W C 0.553 177.061 176.519 -0.019 0.000 1.288 22 W CA -0.708 56.599 57.345 -0.063 0.000 1.725 22 W CB -0.860 28.456 29.460 -0.240 0.000 1.103 22 W HN -0.048 nan 8.180 nan 0.000 0.670 23 T N 1.431 116.141 114.554 0.260 0.000 2.784 23 T HA -0.079 4.268 4.350 -0.005 0.000 0.291 23 T C 0.031 174.722 174.700 -0.014 0.000 0.942 23 T CA 0.185 62.351 62.100 0.110 0.000 1.161 23 T CB 0.430 69.352 68.868 0.090 0.000 0.885 23 T HN -0.158 nan 8.240 nan 0.000 0.534 24 D N 4.420 124.792 120.400 -0.046 0.000 2.767 24 D HA 0.127 4.764 4.640 -0.005 0.000 0.231 24 D C 0.171 176.386 176.300 -0.143 0.000 1.105 24 D CA -0.052 53.896 54.000 -0.086 0.000 1.024 24 D CB -0.462 40.294 40.800 -0.075 0.000 1.123 24 D HN 0.461 nan 8.370 nan 0.000 0.470 25 L N 2.231 123.331 121.223 -0.205 0.000 2.436 25 L HA 0.365 4.701 4.340 -0.005 0.000 0.265 25 L C -1.645 175.119 176.870 -0.177 0.000 1.168 25 L CA -1.540 53.146 54.840 -0.256 0.000 0.815 25 L CB 0.740 42.560 42.059 -0.398 0.000 1.109 25 L HN 0.173 nan 8.230 nan 0.000 0.462 26 P HA 0.279 nan 4.420 nan 0.000 0.280 26 P C -0.843 176.405 177.300 -0.086 0.000 1.272 26 P CA -0.676 62.360 63.100 -0.106 0.000 0.819 26 P CB 1.226 32.875 31.700 -0.084 0.000 1.122 27 L N 0.529 121.716 121.223 -0.059 0.000 2.453 27 L HA 0.251 4.588 4.340 -0.005 0.000 0.261 27 L C 1.561 178.425 176.870 -0.010 0.000 1.179 27 L CA -0.163 54.664 54.840 -0.021 0.000 0.813 27 L CB 0.267 42.322 42.059 -0.006 0.000 1.110 27 L HN 0.503 nan 8.230 nan 0.000 0.466 28 T N -1.495 113.067 114.554 0.013 0.000 2.847 28 T HA 0.403 4.750 4.350 -0.005 0.000 0.279 28 T C 1.110 175.819 174.700 0.016 0.000 0.984 28 T CA -0.207 61.902 62.100 0.015 0.000 0.988 28 T CB 1.493 70.380 68.868 0.031 0.000 1.040 28 T HN 0.628 nan 8.240 nan 0.000 0.528 29 A N 0.415 123.243 122.820 0.014 0.000 1.892 29 A HA -0.135 4.182 4.320 -0.005 0.000 0.218 29 A C 2.244 179.839 177.584 0.019 0.000 1.188 29 A CA 2.221 54.266 52.037 0.013 0.000 0.631 29 A CB -1.299 17.708 19.000 0.012 0.000 0.822 29 A HN 0.967 nan 8.150 nan 0.000 0.447 30 E N 0.042 120.257 120.200 0.025 0.000 2.150 30 E HA -0.030 4.317 4.350 -0.005 0.000 0.193 30 E C 1.943 178.565 176.600 0.037 0.000 0.985 30 E CA 1.426 57.844 56.400 0.030 0.000 0.814 30 E CB -0.832 28.888 29.700 0.032 0.000 0.752 30 E HN 0.418 nan 8.360 nan 0.000 0.466 31 G N 0.427 109.252 108.800 0.042 0.000 2.422 31 G HA2 -0.261 3.696 3.960 -0.005 0.000 0.218 31 G HA3 -0.261 3.696 3.960 -0.005 0.000 0.218 31 G C 1.391 176.319 174.900 0.047 0.000 1.146 31 G CA 0.772 45.905 45.100 0.056 0.000 0.769 31 G HN 0.351 nan 8.290 nan 0.000 0.547 32 E N 0.559 120.776 120.200 0.029 0.000 2.107 32 E HA 0.016 4.363 4.350 -0.005 0.000 0.191 32 E C 2.918 179.533 176.600 0.026 0.000 0.982 32 E CA 0.600 57.012 56.400 0.020 0.000 0.809 32 E CB -0.128 29.576 29.700 0.007 0.000 0.756 32 E HN 0.413 nan 8.360 nan 0.000 0.459 33 A N 1.576 124.412 122.820 0.027 0.000 1.902 33 A HA -0.252 4.065 4.320 -0.005 0.000 0.217 33 A C 2.083 179.690 177.584 0.038 0.000 1.181 33 A CA 1.370 53.424 52.037 0.028 0.000 0.623 33 A CB -0.458 18.557 19.000 0.025 0.000 0.818 33 A HN 0.167 nan 8.150 nan 0.000 0.443 34 Q N -0.532 119.295 119.800 0.045 0.000 2.135 34 Q HA -0.122 4.214 4.340 -0.005 0.000 0.204 34 Q C 2.386 178.428 176.000 0.070 0.000 0.981 34 Q CA 1.427 57.263 55.803 0.055 0.000 0.856 34 Q CB -0.417 28.356 28.738 0.058 0.000 0.902 34 Q HN 0.692 nan 8.270 nan 0.000 0.425 35 A N 1.376 124.237 122.820 0.069 0.000 1.898 35 A HA -0.178 4.139 4.320 -0.005 0.000 0.216 35 A C 2.013 179.643 177.584 0.077 0.000 1.181 35 A CA 1.181 53.267 52.037 0.082 0.000 0.620 35 A CB -0.355 18.676 19.000 0.053 0.000 0.819 35 A HN 0.202 nan 8.150 nan 0.000 0.442 36 R N -0.658 119.872 120.500 0.051 0.000 2.096 36 R HA -0.076 4.260 4.340 -0.005 0.000 0.235 36 R C 2.316 178.647 176.300 0.052 0.000 1.127 36 R CA 1.349 57.474 56.100 0.041 0.000 0.968 36 R CB -0.320 29.994 30.300 0.024 0.000 0.861 36 R HN 0.467 nan 8.270 nan 0.000 0.440 37 R N 0.632 121.165 120.500 0.055 0.000 2.152 37 R HA -0.057 4.280 4.340 -0.005 0.000 0.232 37 R C 2.207 178.553 176.300 0.076 0.000 1.117 37 R CA 0.881 57.015 56.100 0.056 0.000 0.981 37 R CB -0.243 30.088 30.300 0.052 0.000 0.870 37 R HN 0.245 nan 8.270 nan 0.000 0.451 38 L N 0.812 122.098 121.223 0.105 0.000 2.201 38 L HA -0.072 4.265 4.340 -0.005 0.000 0.212 38 L C 1.196 178.162 176.870 0.160 0.000 1.105 38 L CA 0.701 55.628 54.840 0.145 0.000 0.775 38 L CB -0.242 41.940 42.059 0.204 0.000 0.913 38 L HN 0.056 nan 8.230 nan 0.000 0.440 39 K N 0.369 120.846 120.400 0.129 0.000 2.416 39 K HA 0.164 4.481 4.320 -0.005 0.000 0.283 39 K C 1.008 177.638 176.600 0.050 0.000 1.037 39 K CA 0.833 57.176 56.287 0.095 0.000 0.995 39 K CB 0.397 32.921 32.500 0.041 0.000 0.938 39 K HN 0.207 nan 8.250 nan 0.000 0.475 40 G N 2.552 111.369 108.800 0.028 0.000 2.241 40 G HA2 -0.327 3.630 3.960 -0.005 0.000 0.244 40 G HA3 -0.327 3.630 3.960 -0.005 0.000 0.244 40 G C 0.642 175.550 174.900 0.013 0.000 0.998 40 G CA 0.325 45.427 45.100 0.003 0.000 0.621 40 G HN 0.761 nan 8.290 nan 0.000 0.519 41 A N -0.374 122.471 122.820 0.042 0.000 2.252 41 A HA 0.756 5.073 4.320 -0.005 0.000 0.213 41 A C 0.939 178.517 177.584 -0.011 0.000 1.188 41 A CA 0.502 52.562 52.037 0.039 0.000 0.863 41 A CB 0.207 19.252 19.000 0.075 0.000 0.893 41 A HN 0.559 nan 8.150 nan 0.000 0.495 42 L N 1.584 122.803 121.223 -0.007 0.000 2.331 42 L HA 0.392 4.729 4.340 -0.005 0.000 0.275 42 L C -2.107 174.636 176.870 -0.211 0.000 1.022 42 L CA -2.277 52.467 54.840 -0.159 0.000 0.812 42 L CB 1.498 43.596 42.059 0.064 0.000 1.257 42 L HN 0.103 nan 8.230 nan 0.000 0.435 43 P HA -0.009 nan 4.420 nan 0.000 0.272 43 P C -0.503 176.752 177.300 -0.074 0.000 1.223 43 P CA -0.342 62.532 63.100 -0.376 0.000 0.784 43 P CB 1.088 32.401 31.700 -0.647 0.000 0.923 44 S N 2.148 117.820 115.700 -0.047 0.000 3.072 44 S HA 0.337 4.804 4.470 -0.005 0.000 0.306 44 S C -0.100 174.531 174.600 0.052 0.000 1.207 44 S CA -0.463 57.740 58.200 0.005 0.000 1.008 44 S CB -1.584 61.581 63.200 -0.058 0.000 1.390 44 S HN 0.264 nan 8.310 nan 0.000 0.523 45 L N 3.918 125.234 121.223 0.155 0.000 2.327 45 L HA 0.594 4.931 4.340 -0.005 0.000 0.258 45 L C -2.263 174.713 176.870 0.177 0.000 1.024 45 L CA -2.836 52.076 54.840 0.121 0.000 0.825 45 L CB 1.727 43.830 42.059 0.073 0.000 1.386 45 L HN 0.279 nan 8.230 nan 0.000 0.417 46 P HA 0.131 nan 4.420 nan 0.000 0.266 46 P C -1.260 176.071 177.300 0.051 0.000 1.193 46 P CA 0.017 63.156 63.100 0.064 0.000 0.770 46 P CB 0.609 32.353 31.700 0.073 0.000 0.836 47 A N 2.563 125.342 122.820 -0.068 0.000 2.365 47 A HA 0.788 5.105 4.320 -0.005 0.000 0.318 47 A C -1.210 176.197 177.584 -0.296 0.000 1.091 47 A CA -0.399 51.624 52.037 -0.024 0.000 0.763 47 A CB 0.685 19.814 19.000 0.215 0.000 1.248 47 A HN 0.378 nan 8.150 nan 0.000 0.442 48 F N 0.439 120.516 119.950 0.212 0.000 2.577 48 F HA 0.772 5.297 4.527 -0.004 0.000 0.318 48 F C 0.552 176.499 175.800 0.246 0.000 1.065 48 F CA -0.277 57.880 58.000 0.261 0.000 0.929 48 F CB 2.667 41.850 39.000 0.305 0.000 1.237 48 F HN 0.585 nan 8.300 nan 0.000 0.468 49 S N 0.566 116.494 115.700 0.380 0.000 2.550 49 S HA 0.495 4.962 4.470 -0.005 0.000 0.270 49 S C -0.919 173.775 174.600 0.156 0.000 1.145 49 S CA -0.657 57.699 58.200 0.259 0.000 0.852 49 S CB 1.571 64.892 63.200 0.202 0.000 1.119 49 S HN 0.783 nan 8.310 nan 0.000 0.465 50 S N 1.238 117.008 115.700 0.118 0.000 2.568 50 S HA 0.115 4.582 4.470 -0.005 0.000 0.282 50 S C 0.983 175.613 174.600 0.049 0.000 1.338 50 S CA 0.435 58.694 58.200 0.098 0.000 1.045 50 S CB 0.245 63.608 63.200 0.271 0.000 0.873 50 S HN 0.780 nan 8.310 nan 0.000 0.516 51 D N 3.455 123.843 120.400 -0.020 0.000 2.349 51 D HA -0.008 4.629 4.640 -0.005 0.000 0.224 51 D C 0.562 176.817 176.300 -0.075 0.000 1.029 51 D CA 0.097 54.060 54.000 -0.062 0.000 0.879 51 D CB -0.372 40.361 40.800 -0.111 0.000 0.906 51 D HN 0.457 nan 8.370 nan 0.000 0.528 52 L N 0.879 122.074 121.223 -0.047 0.000 2.426 52 L HA 0.005 4.342 4.340 -0.005 0.000 0.271 52 L C 1.784 178.621 176.870 -0.055 0.000 1.169 52 L CA -0.757 54.051 54.840 -0.053 0.000 0.836 52 L CB 0.869 42.934 42.059 0.011 0.000 1.112 52 L HN -0.090 nan 8.230 nan 0.000 0.465 53 L N 3.935 125.110 121.223 -0.080 0.000 1.991 53 L HA -0.277 4.060 4.340 -0.005 0.000 0.221 53 L C 2.844 179.648 176.870 -0.111 0.000 1.079 53 L CA 2.179 56.965 54.840 -0.090 0.000 0.778 53 L CB -0.592 41.412 42.059 -0.092 0.000 0.893 53 L HN 0.778 nan 8.230 nan 0.000 0.437 54 R N -0.512 119.892 120.500 -0.159 0.000 2.127 54 R HA -0.134 4.203 4.340 -0.005 0.000 0.238 54 R C 1.984 178.164 176.300 -0.201 0.000 1.134 54 R CA 1.506 57.464 56.100 -0.237 0.000 0.975 54 R CB -1.067 28.948 30.300 -0.474 0.000 0.865 54 R HN 0.464 nan 8.270 nan 0.000 0.447 55 A N 1.704 124.419 122.820 -0.174 0.000 1.874 55 A HA 0.000 4.317 4.320 -0.005 0.000 0.214 55 A C 2.250 179.792 177.584 -0.070 0.000 1.189 55 A CA 0.758 52.748 52.037 -0.077 0.000 0.615 55 A CB -0.310 18.645 19.000 -0.074 0.000 0.830 55 A HN 0.278 nan 8.150 nan 0.000 0.443 56 R N -0.880 119.573 120.500 -0.079 0.000 2.083 56 R HA -0.176 4.161 4.340 -0.005 0.000 0.237 56 R C 2.426 178.640 176.300 -0.144 0.000 1.137 56 R CA 1.771 57.808 56.100 -0.105 0.000 0.951 56 R CB -0.298 29.955 30.300 -0.079 0.000 0.851 56 R HN 0.408 nan 8.270 nan 0.000 0.434 57 R N 0.548 120.980 120.500 -0.113 0.000 2.120 57 R HA -0.067 4.270 4.340 -0.005 0.000 0.234 57 R C 1.920 178.152 176.300 -0.113 0.000 1.123 57 R CA 1.932 57.972 56.100 -0.101 0.000 0.975 57 R CB -0.683 29.572 30.300 -0.075 0.000 0.866 57 R HN 0.111 nan 8.270 nan 0.000 0.446 58 T N 0.108 114.596 114.554 -0.111 0.000 2.737 58 T HA -0.055 4.292 4.350 -0.005 0.000 0.265 58 T C 1.752 176.264 174.700 -0.313 0.000 1.038 58 T CA 1.427 63.477 62.100 -0.084 0.000 1.144 58 T CB -0.459 68.450 68.868 0.068 0.000 0.866 58 T HN 0.419 nan 8.240 nan 0.000 0.434 59 A N 1.366 123.773 122.820 -0.688 0.000 1.908 59 A HA -0.168 4.149 4.320 -0.005 0.000 0.218 59 A C 2.206 179.497 177.584 -0.488 0.000 1.181 59 A CA 2.038 53.272 52.037 -1.339 0.000 0.627 59 A CB -0.619 17.677 19.000 -1.174 0.000 0.818 59 A HN 0.649 nan 8.150 nan 0.000 0.445 60 E N -0.056 119.981 120.200 -0.271 0.000 2.031 60 E HA -0.153 4.194 4.350 -0.005 0.000 0.193 60 E C 1.880 178.429 176.600 -0.085 0.000 0.994 60 E CA 1.174 57.494 56.400 -0.133 0.000 0.800 60 E CB -0.252 29.385 29.700 -0.105 0.000 0.752 60 E HN 0.599 nan 8.360 nan 0.000 0.447 61 L N 0.389 121.567 121.223 -0.075 0.000 2.265 61 L HA -0.085 4.252 4.340 -0.005 0.000 0.215 61 L C 2.394 179.269 176.870 0.008 0.000 1.117 61 L CA 0.738 55.560 54.840 -0.030 0.000 0.782 61 L CB -0.274 41.775 42.059 -0.018 0.000 0.914 61 L HN 0.224 nan 8.230 nan 0.000 0.441 62 A N -0.458 122.383 122.820 0.035 0.000 2.208 62 A HA 0.288 4.605 4.320 -0.005 0.000 0.209 62 A C 1.707 179.398 177.584 0.180 0.000 1.161 62 A CA 0.758 52.908 52.037 0.189 0.000 0.782 62 A CB -0.280 18.936 19.000 0.361 0.000 0.816 62 A HN 0.498 nan 8.150 nan 0.000 0.477 63 G N -2.241 106.574 108.800 0.026 0.000 2.131 63 G HA2 -0.210 3.747 3.960 -0.005 0.000 0.223 63 G HA3 -0.210 3.747 3.960 -0.005 0.000 0.223 63 G C -0.139 174.568 174.900 -0.322 0.000 0.990 63 G CA 0.141 45.148 45.100 -0.156 0.000 0.671 63 G HN 0.308 nan 8.290 nan 0.000 0.521 64 F N 0.430 120.319 119.950 -0.101 0.000 2.541 64 F HA 0.744 5.270 4.527 -0.002 0.000 0.331 64 F C 0.787 176.518 175.800 -0.114 0.000 1.057 64 F CA -0.883 57.073 58.000 -0.074 0.000 0.975 64 F CB 2.345 41.349 39.000 0.007 0.000 1.246 64 F HN -0.055 nan 8.300 nan 0.000 0.484 65 S N 2.409 118.179 115.700 0.117 0.000 2.158 65 S HA 0.301 4.768 4.470 -0.005 0.000 0.160 65 S C -2.553 172.067 174.600 0.033 0.000 1.693 65 S CA -0.962 57.253 58.200 0.025 0.000 1.251 65 S CB 0.094 63.288 63.200 -0.011 0.000 1.153 65 S HN 0.315 nan 8.310 nan 0.000 0.439 66 P HA 0.267 nan 4.420 nan 0.000 0.274 66 P C -0.530 176.766 177.300 -0.007 0.000 1.246 66 P CA -0.640 62.471 63.100 0.018 0.000 0.795 66 P CB 0.906 32.664 31.700 0.097 0.000 1.006 67 R N 1.481 121.963 120.500 -0.029 0.000 2.297 67 R HA 0.389 4.726 4.340 -0.005 0.000 0.308 67 R C -0.215 176.218 176.300 0.221 0.000 1.029 67 R CA -0.651 55.493 56.100 0.074 0.000 0.929 67 R CB 0.211 30.604 30.300 0.154 0.000 1.046 67 R HN 0.466 nan 8.270 nan 0.000 0.461 68 L N 5.051 126.312 121.223 0.063 0.000 2.331 68 L HA 0.306 4.643 4.340 -0.005 0.000 0.278 68 L C -0.916 175.902 176.870 -0.087 0.000 1.106 68 L CA -0.293 54.571 54.840 0.039 0.000 0.824 68 L CB 0.542 42.575 42.059 -0.045 0.000 1.142 68 L HN 0.615 nan 8.230 nan 0.000 0.443 69 Y N 2.940 123.241 120.300 0.002 0.000 2.332 69 Y HA 0.265 4.812 4.550 -0.006 0.000 0.325 69 Y C -1.873 173.925 175.900 -0.169 0.000 1.054 69 Y CA -1.436 56.620 58.100 -0.073 0.000 1.119 69 Y CB 1.929 40.296 38.460 -0.156 0.000 1.168 69 Y HN 0.397 nan 8.280 nan 0.000 0.439 70 P HA -0.110 nan 4.420 nan 0.000 0.222 70 P C 0.683 177.920 177.300 -0.105 0.000 1.147 70 P CA 1.286 64.305 63.100 -0.136 0.000 0.790 70 P CB 0.447 32.045 31.700 -0.170 0.000 0.780 71 E N -0.746 119.408 120.200 -0.076 0.000 2.333 71 E HA -0.096 4.251 4.350 -0.005 0.000 0.198 71 E C 1.410 177.865 176.600 -0.243 0.000 1.007 71 E CA 0.747 57.072 56.400 -0.124 0.000 0.845 71 E CB -0.748 28.887 29.700 -0.109 0.000 0.766 71 E HN 0.289 nan 8.360 nan 0.000 0.507 72 L N 0.413 121.455 121.223 -0.302 0.000 2.611 72 L HA 0.131 4.468 4.340 -0.005 0.000 0.229 72 L C 0.606 177.525 176.870 0.081 0.000 1.137 72 L CA -0.175 54.541 54.840 -0.206 0.000 0.901 72 L CB 0.110 42.013 42.059 -0.259 0.000 1.098 72 L HN -0.042 nan 8.230 nan 0.000 0.456 73 R N 0.759 121.289 120.500 0.049 0.000 2.694 73 R HA 0.061 4.398 4.340 -0.005 0.000 0.268 73 R C 0.418 176.789 176.300 0.118 0.000 1.061 73 R CA -0.341 55.768 56.100 0.016 0.000 1.133 73 R CB 0.610 30.797 30.300 -0.189 0.000 1.020 73 R HN -0.052 nan 8.270 nan 0.000 0.475 74 E N 1.659 121.678 120.200 -0.302 0.000 2.428 74 E HA -0.025 4.322 4.350 -0.005 0.000 0.257 74 E C -0.296 176.282 176.600 -0.037 0.000 1.197 74 E CA -0.086 56.244 56.400 -0.117 0.000 0.974 74 E CB 0.439 29.973 29.700 -0.278 0.000 0.976 74 E HN 0.438 nan 8.360 nan 0.000 0.463 75 I N 1.897 122.060 120.570 -0.678 0.000 2.754 75 I HA -0.010 4.157 4.170 -0.005 0.000 0.285 75 I C 0.130 175.804 176.117 -0.737 0.000 1.166 75 I CA -0.080 60.633 61.300 -0.979 0.000 1.417 75 I CB 0.394 37.405 38.000 -1.649 0.000 1.382 75 I HN 0.593 nan 8.210 nan 0.000 0.588 76 H N 7.232 125.779 119.070 -0.871 0.000 2.934 76 H HA 0.109 4.662 4.556 -0.005 0.000 0.273 76 H C -0.069 174.849 175.328 -0.683 0.000 1.121 76 H CA -0.452 54.885 56.048 -1.184 0.000 1.451 76 H CB 0.492 29.194 29.762 -1.767 0.000 1.469 76 H HN 0.628 nan 8.280 nan 0.000 0.476 77 F N 3.833 123.678 119.950 -0.175 0.000 2.748 77 F HA 0.042 4.566 4.527 -0.005 0.000 0.299 77 F C 2.054 177.665 175.800 -0.316 0.000 1.154 77 F CA 0.865 58.779 58.000 -0.143 0.000 1.446 77 F CB -0.355 38.654 39.000 0.016 0.000 1.112 77 F HN 0.968 nan 8.300 nan 0.000 0.584 78 G N 1.094 109.593 108.800 -0.501 0.000 2.651 78 G HA2 -0.402 3.555 3.960 -0.005 0.000 0.315 78 G HA3 -0.402 3.555 3.960 -0.005 0.000 0.315 78 G C 1.440 176.263 174.900 -0.128 0.000 1.258 78 G CA 0.692 45.480 45.100 -0.520 0.000 1.002 78 G HN 0.569 nan 8.290 nan 0.000 0.551 79 A N -0.549 122.195 122.820 -0.126 0.000 2.178 79 A HA 0.325 4.642 4.320 -0.005 0.000 0.218 79 A C 2.393 179.949 177.584 -0.047 0.000 1.157 79 A CA 1.932 53.933 52.037 -0.060 0.000 0.689 79 A CB -0.310 18.647 19.000 -0.071 0.000 0.787 79 A HN 0.817 nan 8.150 nan 0.000 0.465 80 L N -0.219 120.974 121.223 -0.051 0.000 2.591 80 L HA 0.066 4.403 4.340 -0.005 0.000 0.228 80 L C 0.148 176.993 176.870 -0.041 0.000 1.133 80 L CA -0.279 54.519 54.840 -0.069 0.000 0.880 80 L CB -0.213 41.790 42.059 -0.093 0.000 1.033 80 L HN 0.242 nan 8.230 nan 0.000 0.450 81 E N 1.116 121.370 120.200 0.091 0.000 2.465 81 E HA 0.036 4.383 4.350 -0.005 0.000 0.260 81 E C 1.175 177.821 176.600 0.077 0.000 0.980 81 E CA 1.032 57.547 56.400 0.192 0.000 0.927 81 E CB 0.723 30.605 29.700 0.304 0.000 0.934 81 E HN 0.365 nan 8.360 nan 0.000 0.459 82 G N 2.338 111.107 108.800 -0.051 0.000 2.205 82 G HA2 -0.336 3.621 3.960 -0.005 0.000 0.261 82 G HA3 -0.336 3.621 3.960 -0.005 0.000 0.261 82 G C 0.531 175.115 174.900 -0.527 0.000 0.980 82 G CA 0.261 45.002 45.100 -0.597 0.000 0.632 82 G HN 0.821 nan 8.290 nan 0.000 0.533 83 A N 0.436 123.065 122.820 -0.318 0.000 2.477 83 A HA 0.615 4.932 4.320 -0.005 0.000 0.246 83 A C 0.789 178.212 177.584 -0.267 0.000 1.078 83 A CA 0.017 51.900 52.037 -0.256 0.000 0.770 83 A CB 0.262 19.141 19.000 -0.200 0.000 1.011 83 A HN 0.906 nan 8.150 nan 0.000 0.494 84 L N 3.342 124.440 121.223 -0.208 0.000 2.455 84 L HA -0.044 4.293 4.340 -0.005 0.000 0.272 84 L C 1.482 178.311 176.870 -0.069 0.000 1.174 84 L CA -0.204 54.552 54.840 -0.141 0.000 0.869 84 L CB 0.628 42.621 42.059 -0.109 0.000 1.130 84 L HN 1.059 nan 8.230 nan 0.000 0.474 85 W N 4.288 125.486 121.300 -0.171 0.000 2.335 85 W HA -0.240 4.417 4.660 -0.005 0.000 0.311 85 W C 1.804 178.271 176.519 -0.086 0.000 1.213 85 W CA 2.098 59.364 57.345 -0.132 0.000 1.274 85 W CB 0.082 29.476 29.460 -0.110 0.000 1.148 85 W HN 0.889 nan 8.180 nan 0.000 0.498 86 E N 0.009 120.245 120.200 0.061 0.000 2.086 86 E HA -0.307 4.040 4.350 -0.005 0.000 0.200 86 E C 1.751 178.268 176.600 -0.137 0.000 1.012 86 E CA 2.972 59.362 56.400 -0.016 0.000 0.812 86 E CB -0.549 29.173 29.700 0.035 0.000 0.743 86 E HN 0.229 nan 8.360 nan 0.000 0.453 87 T N -0.993 113.482 114.554 -0.132 0.000 3.163 87 T HA 0.180 4.527 4.350 -0.005 0.000 0.252 87 T C 0.499 175.102 174.700 -0.162 0.000 1.056 87 T CA -0.512 61.511 62.100 -0.129 0.000 0.947 87 T CB 0.032 68.846 68.868 -0.090 0.000 1.016 87 T HN 0.032 nan 8.240 nan 0.000 0.554 88 L N 3.033 124.102 121.223 -0.257 0.000 2.456 88 L HA 0.276 4.613 4.340 -0.005 0.000 0.272 88 L C 0.356 177.112 176.870 -0.190 0.000 1.189 88 L CA -0.110 54.581 54.840 -0.248 0.000 0.846 88 L CB 0.305 42.101 42.059 -0.438 0.000 1.111 88 L HN 0.224 nan 8.230 nan 0.000 0.475 89 D N 6.060 126.425 120.400 -0.059 0.000 2.493 89 D HA -0.021 4.616 4.640 -0.005 0.000 0.240 89 D C -1.730 174.501 176.300 -0.116 0.000 1.142 89 D CA -1.100 52.860 54.000 -0.067 0.000 0.872 89 D CB 1.520 42.299 40.800 -0.036 0.000 1.173 89 D HN 0.409 nan 8.370 nan 0.000 0.467 90 P HA -0.228 nan 4.420 nan 0.000 0.218 90 P C 1.256 178.497 177.300 -0.099 0.000 1.154 90 P CA 2.019 65.049 63.100 -0.117 0.000 0.872 90 P CB 0.006 31.654 31.700 -0.086 0.000 0.790 91 R N -1.660 118.764 120.500 -0.126 0.000 2.081 91 R HA -0.168 4.169 4.340 -0.005 0.000 0.235 91 R C 2.069 178.330 176.300 -0.065 0.000 1.131 91 R CA 1.508 57.531 56.100 -0.128 0.000 0.960 91 R CB -1.545 28.623 30.300 -0.220 0.000 0.856 91 R HN 0.283 nan 8.270 nan 0.000 0.436 92 H N 1.039 120.122 119.070 0.021 0.000 2.363 92 H HA 0.075 4.628 4.556 -0.005 0.000 0.301 92 H C 1.839 177.145 175.328 -0.037 0.000 1.074 92 H CA 1.224 57.341 56.048 0.115 0.000 1.354 92 H CB -0.029 29.809 29.762 0.126 0.000 1.397 92 H HN 0.272 nan 8.280 nan 0.000 0.516 93 K N 0.707 121.051 120.400 -0.094 0.000 2.032 93 K HA -0.185 4.132 4.320 -0.005 0.000 0.209 93 K C 2.182 178.764 176.600 -0.031 0.000 1.048 93 K CA 1.410 57.505 56.287 -0.319 0.000 0.927 93 K CB -0.029 32.203 32.500 -0.447 0.000 0.712 93 K HN 0.369 nan 8.250 nan 0.000 0.441 94 E N 0.472 120.678 120.200 0.010 0.000 2.072 94 E HA -0.171 4.176 4.350 -0.005 0.000 0.191 94 E C 1.912 178.579 176.600 0.112 0.000 0.985 94 E CA 0.965 57.407 56.400 0.070 0.000 0.801 94 E CB -0.031 29.694 29.700 0.043 0.000 0.750 94 E HN 0.297 nan 8.360 nan 0.000 0.452 95 A N 1.022 123.918 122.820 0.126 0.000 1.940 95 A HA -0.163 4.154 4.320 -0.005 0.000 0.219 95 A C 2.182 179.835 177.584 0.114 0.000 1.176 95 A CA 1.230 53.368 52.037 0.169 0.000 0.631 95 A CB -0.595 18.596 19.000 0.320 0.000 0.814 95 A HN 0.321 nan 8.150 nan 0.000 0.446 96 L N -0.931 120.317 121.223 0.042 0.000 2.072 96 L HA -0.101 4.236 4.340 -0.005 0.000 0.205 96 L C 2.555 179.580 176.870 0.258 0.000 1.079 96 L CA 0.732 55.588 54.840 0.027 0.000 0.752 96 L CB -0.467 41.607 42.059 0.026 0.000 0.906 96 L HN 0.361 nan 8.230 nan 0.000 0.436 97 L N -0.485 120.907 121.223 0.281 0.000 1.994 97 L HA -0.195 4.142 4.340 -0.005 0.000 0.208 97 L C 2.645 179.645 176.870 0.218 0.000 1.071 97 L CA 1.433 56.426 54.840 0.255 0.000 0.745 97 L CB -0.436 41.768 42.059 0.241 0.000 0.892 97 L HN 0.182 nan 8.230 nan 0.000 0.431 98 R N -0.998 119.623 120.500 0.202 0.000 2.276 98 R HA -0.050 4.287 4.340 -0.005 0.000 0.203 98 R C -0.022 176.459 176.300 0.302 0.000 1.017 98 R CA -0.043 56.174 56.100 0.196 0.000 1.010 98 R CB 0.001 30.388 30.300 0.145 0.000 0.900 98 R HN 0.080 nan 8.270 nan 0.000 0.469 99 F N 1.992 121.997 119.950 0.092 0.000 2.807 99 F HA -0.306 4.218 4.527 -0.005 0.000 0.297 99 F C -0.472 175.405 175.800 0.128 0.000 1.024 99 F CA 1.095 59.157 58.000 0.103 0.000 1.008 99 F CB -1.029 38.036 39.000 0.108 0.000 1.142 99 F HN 0.269 nan 8.300 nan 0.000 0.829 100 Q N 0.363 120.214 119.800 0.085 0.000 2.666 100 Q HA 0.521 4.858 4.340 -0.005 0.000 0.276 100 Q C 0.299 176.364 176.000 0.109 0.000 0.952 100 Q CA -0.658 55.194 55.803 0.082 0.000 0.850 100 Q CB 1.394 30.204 28.738 0.120 0.000 1.512 100 Q HN 1.303 nan 8.270 nan 0.000 0.395 101 G N 1.173 110.029 108.800 0.093 0.000 2.283 101 G HA2 -0.315 3.642 3.960 -0.005 0.000 0.280 101 G HA3 -0.315 3.642 3.960 -0.005 0.000 0.280 101 G C -0.780 174.226 174.900 0.177 0.000 1.029 101 G CA 0.608 45.772 45.100 0.107 0.000 0.840 101 G HN 0.603 nan 8.290 nan 0.000 0.505 102 F N 1.513 121.460 119.950 -0.005 0.000 2.405 102 F HA 0.685 5.209 4.527 -0.005 0.000 0.355 102 F C 0.003 175.819 175.800 0.027 0.000 1.121 102 F CA -1.854 56.164 58.000 0.030 0.000 1.112 102 F CB 1.199 40.179 39.000 -0.032 0.000 1.126 102 F HN 0.176 nan 8.300 nan 0.000 0.481 103 H N 7.397 126.130 119.070 -0.560 0.000 3.021 103 H HA 0.325 4.878 4.556 -0.005 0.000 0.293 103 H C -2.798 172.174 175.328 -0.594 0.000 1.244 103 H CA -2.155 53.576 56.048 -0.528 0.000 1.596 103 H CB 1.213 30.838 29.762 -0.229 0.000 1.720 103 H HN 0.412 nan 8.280 nan 0.000 0.537 104 P HA 0.235 nan 4.420 nan 0.000 0.276 104 P C -2.858 174.286 177.300 -0.259 0.000 1.230 104 P CA -1.573 61.226 63.100 -0.502 0.000 0.776 104 P CB 0.971 32.354 31.700 -0.527 0.000 0.888 105 P HA 0.061 nan 4.420 nan 0.000 0.264 105 P C 1.113 178.297 177.300 -0.194 0.000 1.193 105 P CA 1.103 64.097 63.100 -0.176 0.000 0.763 105 P CB -0.039 31.589 31.700 -0.120 0.000 0.810 106 G N 1.829 110.520 108.800 -0.182 0.000 2.175 106 G HA2 -0.152 3.805 3.960 -0.005 0.000 0.265 106 G HA3 -0.152 3.805 3.960 -0.005 0.000 0.265 106 G C 0.547 175.210 174.900 -0.394 0.000 0.979 106 G CA 0.110 45.092 45.100 -0.198 0.000 0.663 106 G HN 0.902 nan 8.290 nan 0.000 0.533 107 G N -1.266 107.270 108.800 -0.440 0.000 3.251 107 G HA2 0.659 4.616 3.960 -0.005 0.000 0.248 107 G HA3 0.659 4.616 3.960 -0.005 0.000 0.248 107 G C -0.729 173.923 174.900 -0.414 0.000 1.320 107 G CA -0.479 44.181 45.100 -0.733 0.000 0.982 107 G HN 0.312 nan 8.290 nan 0.000 0.575 108 E N 0.273 120.208 120.200 -0.440 0.000 2.249 108 E HA 0.410 4.757 4.350 -0.005 0.000 0.280 108 E C 0.153 176.518 176.600 -0.392 0.000 1.016 108 E CA -0.316 55.897 56.400 -0.311 0.000 0.830 108 E CB 1.515 31.077 29.700 -0.230 0.000 1.081 108 E HN 0.509 nan 8.360 nan 0.000 0.395 109 S N 2.307 117.692 115.700 -0.526 0.000 2.603 109 S HA 0.039 4.506 4.470 -0.005 0.000 0.268 109 S C 0.959 175.414 174.600 -0.242 0.000 1.317 109 S CA -0.699 57.108 58.200 -0.656 0.000 1.012 109 S CB 0.984 63.616 63.200 -0.947 0.000 0.926 109 S HN 0.553 nan 8.310 nan 0.000 0.539 110 L N 2.161 123.317 121.223 -0.111 0.000 2.083 110 L HA -0.042 4.295 4.340 -0.005 0.000 0.209 110 L C 2.392 179.252 176.870 -0.018 0.000 1.083 110 L CA 1.986 56.802 54.840 -0.040 0.000 0.752 110 L CB -1.372 40.608 42.059 -0.132 0.000 0.899 110 L HN 0.847 nan 8.230 nan 0.000 0.433 111 S N -0.119 115.548 115.700 -0.054 0.000 2.370 111 S HA -0.173 4.294 4.470 -0.005 0.000 0.226 111 S C 2.080 176.669 174.600 -0.018 0.000 1.033 111 S CA 1.232 59.421 58.200 -0.019 0.000 1.011 111 S CB -0.637 62.549 63.200 -0.023 0.000 0.852 111 S HN 0.701 nan 8.310 nan 0.000 0.457 112 A N 0.762 123.556 122.820 -0.044 0.000 1.930 112 A HA -0.010 4.307 4.320 -0.005 0.000 0.217 112 A C 1.874 179.471 177.584 0.023 0.000 1.175 112 A CA 1.167 53.194 52.037 -0.017 0.000 0.627 112 A CB -0.752 18.222 19.000 -0.043 0.000 0.815 112 A HN 0.485 nan 8.150 nan 0.000 0.443 113 F N 0.939 120.807 119.950 -0.136 0.000 2.075 113 F HA -0.206 4.318 4.527 -0.005 0.000 0.297 113 F C 2.401 178.077 175.800 -0.207 0.000 1.113 113 F CA 2.215 60.131 58.000 -0.140 0.000 1.218 113 F CB -0.710 38.196 39.000 -0.157 0.000 0.984 113 F HN 0.329 nan 8.300 nan 0.000 0.472 114 Q N -0.117 119.468 119.800 -0.358 0.000 2.050 114 Q HA -0.272 4.065 4.340 -0.005 0.000 0.202 114 Q C 2.265 177.911 176.000 -0.590 0.000 0.980 114 Q CA 2.009 57.382 55.803 -0.716 0.000 0.840 114 Q CB -0.465 28.117 28.738 -0.260 0.000 0.898 114 Q HN 0.646 nan 8.270 nan 0.000 0.424 115 E N 1.043 121.136 120.200 -0.177 0.000 2.085 115 E HA -0.275 4.072 4.350 -0.005 0.000 0.194 115 E C 2.072 178.636 176.600 -0.060 0.000 0.994 115 E CA 1.266 57.652 56.400 -0.024 0.000 0.801 115 E CB -0.009 29.707 29.700 0.027 0.000 0.743 115 E HN 0.198 nan 8.360 nan 0.000 0.453 116 R N 0.094 120.524 120.500 -0.116 0.000 2.073 116 R HA -0.126 4.211 4.340 -0.005 0.000 0.234 116 R C 2.233 178.450 176.300 -0.138 0.000 1.134 116 R CA 1.684 57.739 56.100 -0.074 0.000 0.952 116 R CB -0.346 29.938 30.300 -0.027 0.000 0.850 116 R HN 0.122 nan 8.270 nan 0.000 0.433 117 V N 0.775 120.454 119.914 -0.392 0.000 2.261 117 V HA -0.220 3.897 4.120 -0.005 0.000 0.246 117 V C 2.185 178.170 176.094 -0.181 0.000 1.047 117 V CA 1.824 63.869 62.300 -0.425 0.000 1.015 117 V CB -0.637 30.678 31.823 -0.847 0.000 0.642 117 V HN 0.247 nan 8.190 nan 0.000 0.446 118 F N 0.383 120.271 119.950 -0.103 0.000 2.216 118 F HA -0.074 4.450 4.527 -0.005 0.000 0.300 118 F C 2.502 178.315 175.800 0.023 0.000 1.085 118 F CA 1.404 59.394 58.000 -0.016 0.000 1.326 118 F CB -0.942 38.127 39.000 0.116 0.000 1.027 118 F HN 0.050 nan 8.300 nan 0.000 0.497 119 R N -0.450 120.160 120.500 0.183 0.000 2.092 119 R HA -0.187 4.150 4.340 -0.005 0.000 0.231 119 R C 2.307 178.644 176.300 0.062 0.000 1.119 119 R CA 1.193 57.365 56.100 0.119 0.000 0.970 119 R CB -0.612 29.746 30.300 0.096 0.000 0.864 119 R HN 0.254 nan 8.270 nan 0.000 0.440 120 F N 1.224 121.120 119.950 -0.090 0.000 2.102 120 F HA -0.143 4.381 4.527 -0.006 0.000 0.298 120 F C 1.716 177.375 175.800 -0.234 0.000 1.105 120 F CA 1.459 59.347 58.000 -0.188 0.000 1.239 120 F CB -0.279 38.583 39.000 -0.229 0.000 0.991 120 F HN -0.042 nan 8.300 nan 0.000 0.474 121 L N 0.117 121.204 121.223 -0.227 0.000 2.042 121 L HA -0.211 4.125 4.340 -0.005 0.000 0.210 121 L C 2.575 179.303 176.870 -0.237 0.000 1.076 121 L CA 1.766 56.371 54.840 -0.393 0.000 0.749 121 L CB -0.991 40.708 42.059 -0.601 0.000 0.893 121 L HN 0.197 nan 8.230 nan 0.000 0.432 122 E N 0.832 121.016 120.200 -0.026 0.000 2.204 122 E HA -0.179 4.167 4.350 -0.005 0.000 0.195 122 E C 1.986 178.535 176.600 -0.085 0.000 0.990 122 E CA 1.294 57.726 56.400 0.054 0.000 0.821 122 E CB -0.017 29.747 29.700 0.107 0.000 0.750 122 E HN 0.480 nan 8.360 nan 0.000 0.477 123 G N 0.546 109.211 108.800 -0.224 0.000 2.650 123 G HA2 -0.008 3.949 3.960 -0.005 0.000 0.214 123 G HA3 -0.008 3.949 3.960 -0.005 0.000 0.214 123 G C 0.844 175.537 174.900 -0.346 0.000 1.136 123 G CA -0.289 44.652 45.100 -0.265 0.000 0.789 123 G HN 0.120 nan 8.290 nan 0.000 0.536 124 L N 1.199 122.151 121.223 -0.451 0.000 2.418 124 L HA 0.195 4.532 4.340 -0.005 0.000 0.274 124 L C 1.100 177.863 176.870 -0.179 0.000 1.135 124 L CA -0.478 54.112 54.840 -0.416 0.000 0.870 124 L CB 1.100 42.868 42.059 -0.485 0.000 1.154 124 L HN -0.042 nan 8.230 nan 0.000 0.462 125 K N 2.662 122.995 120.400 -0.113 0.000 2.393 125 K HA 0.370 4.687 4.320 -0.005 0.000 0.193 125 K C 0.181 176.781 176.600 -0.001 0.000 1.026 125 K CA 0.162 56.426 56.287 -0.039 0.000 1.064 125 K CB 0.772 33.260 32.500 -0.020 0.000 0.833 125 K HN 0.643 nan 8.250 nan 0.000 0.521 126 A N 1.417 124.244 122.820 0.012 0.000 2.609 126 A HA 0.572 4.889 4.320 -0.005 0.000 0.291 126 A C -2.899 174.730 177.584 0.075 0.000 1.096 126 A CA -1.402 50.665 52.037 0.050 0.000 0.684 126 A CB 0.949 19.990 19.000 0.068 0.000 1.282 126 A HN -0.175 nan 8.150 nan 0.000 0.412 127 P HA 0.372 nan 4.420 nan 0.000 0.264 127 P C -0.244 177.151 177.300 0.158 0.000 1.179 127 P CA 0.967 64.145 63.100 0.130 0.000 0.763 127 P CB 0.683 32.464 31.700 0.135 0.000 0.806 128 A N 2.061 124.992 122.820 0.185 0.000 2.586 128 A HA 0.591 4.908 4.320 -0.005 0.000 0.290 128 A C -1.460 176.228 177.584 0.174 0.000 1.086 128 A CA -0.512 51.656 52.037 0.218 0.000 0.665 128 A CB 1.026 20.245 19.000 0.366 0.000 1.279 128 A HN 0.253 nan 8.150 nan 0.000 0.423 129 V N 1.107 121.069 119.914 0.081 0.000 2.398 129 V HA 0.513 4.630 4.120 -0.005 0.000 0.286 129 V C -0.634 175.373 176.094 -0.144 0.000 1.026 129 V CA -0.231 61.985 62.300 -0.141 0.000 0.868 129 V CB 1.080 32.601 31.823 -0.503 0.000 0.982 129 V HN 0.626 nan 8.190 nan 0.000 0.443 130 L N 5.251 126.356 121.223 -0.196 0.000 2.316 130 L HA 0.551 4.888 4.340 -0.005 0.000 0.280 130 L C -0.953 175.742 176.870 -0.292 0.000 1.006 130 L CA -0.281 54.509 54.840 -0.083 0.000 0.836 130 L CB 1.185 43.268 42.059 0.040 0.000 1.221 130 L HN 0.440 nan 8.230 nan 0.000 0.418 131 F N 2.063 122.008 119.950 -0.008 0.000 2.413 131 F HA 0.440 4.963 4.527 -0.006 0.000 0.359 131 F C 0.860 176.637 175.800 -0.038 0.000 1.122 131 F CA 0.206 58.181 58.000 -0.042 0.000 1.160 131 F CB 1.340 40.306 39.000 -0.057 0.000 1.146 131 F HN 0.478 nan 8.300 nan 0.000 0.514 132 T N 2.029 116.603 114.554 0.033 0.000 2.565 132 T HA 0.436 4.782 4.350 -0.005 0.000 0.253 132 T C -0.903 173.705 174.700 -0.152 0.000 0.868 132 T CA -0.474 61.625 62.100 -0.002 0.000 1.213 132 T CB 0.733 69.642 68.868 0.069 0.000 1.518 132 T HN 0.499 nan 8.240 nan 0.000 0.474 133 H N -1.225 117.940 119.070 0.157 0.000 2.797 133 H HA 0.400 4.954 4.556 -0.005 0.000 0.362 133 H C 1.292 176.662 175.328 0.071 0.000 1.183 133 H CA -0.212 55.925 56.048 0.149 0.000 1.197 133 H CB 1.536 31.456 29.762 0.264 0.000 1.835 133 H HN 0.821 nan 8.280 nan 0.000 0.567 134 G N 0.310 109.196 108.800 0.144 0.000 2.469 134 G HA2 -0.276 3.681 3.960 -0.005 0.000 0.219 134 G HA3 -0.276 3.681 3.960 -0.005 0.000 0.219 134 G C 1.602 176.597 174.900 0.159 0.000 1.150 134 G CA 0.914 46.067 45.100 0.089 0.000 0.763 134 G HN 0.668 nan 8.290 nan 0.000 0.561 135 G N 0.083 109.032 108.800 0.247 0.000 2.432 135 G HA2 -0.085 3.872 3.960 -0.005 0.000 0.219 135 G HA3 -0.085 3.872 3.960 -0.005 0.000 0.219 135 G C 1.746 176.958 174.900 0.519 0.000 1.135 135 G CA 1.140 46.441 45.100 0.334 0.000 0.767 135 G HN 0.345 nan 8.290 nan 0.000 0.550 136 V N 0.461 120.653 119.914 0.464 0.000 2.323 136 V HA -0.135 3.982 4.120 -0.005 0.000 0.244 136 V C 2.998 179.156 176.094 0.106 0.000 1.041 136 V CA 1.342 63.799 62.300 0.261 0.000 1.025 136 V CB -0.240 31.695 31.823 0.186 0.000 0.656 136 V HN 0.242 nan 8.190 nan 0.000 0.451 137 V N 0.087 120.055 119.914 0.090 0.000 2.343 137 V HA -0.261 3.856 4.120 -0.005 0.000 0.247 137 V C 2.551 178.652 176.094 0.010 0.000 1.051 137 V CA 2.360 64.673 62.300 0.021 0.000 1.036 137 V CB -0.801 31.021 31.823 -0.003 0.000 0.654 137 V HN 0.487 nan 8.190 nan 0.000 0.451 138 R N 0.210 120.719 120.500 0.015 0.000 2.081 138 R HA -0.160 4.177 4.340 -0.005 0.000 0.235 138 R C 2.346 178.544 176.300 -0.169 0.000 1.131 138 R CA 1.639 57.675 56.100 -0.107 0.000 0.960 138 R CB -0.460 29.747 30.300 -0.154 0.000 0.856 138 R HN 0.480 nan 8.270 nan 0.000 0.436 139 A N 0.282 123.120 122.820 0.029 0.000 1.883 139 A HA -0.137 4.180 4.320 -0.005 0.000 0.217 139 A C 2.271 180.022 177.584 0.278 0.000 1.186 139 A CA 1.777 53.935 52.037 0.202 0.000 0.624 139 A CB -0.651 18.484 19.000 0.225 0.000 0.822 139 A HN 0.239 nan 8.150 nan 0.000 0.444 140 V N 0.038 120.070 119.914 0.198 0.000 2.295 140 V HA -0.251 3.866 4.120 -0.005 0.000 0.246 140 V C 2.586 178.796 176.094 0.193 0.000 1.049 140 V CA 1.956 64.393 62.300 0.229 0.000 1.024 140 V CB -0.752 31.083 31.823 0.021 0.000 0.648 140 V HN 0.571 nan 8.190 nan 0.000 0.447 141 L N -0.648 120.616 121.223 0.069 0.000 2.046 141 L HA -0.197 4.140 4.340 -0.005 0.000 0.208 141 L C 2.818 179.696 176.870 0.014 0.000 1.077 141 L CA 1.737 56.592 54.840 0.024 0.000 0.747 141 L CB -0.585 41.455 42.059 -0.032 0.000 0.896 141 L HN 0.251 nan 8.230 nan 0.000 0.432 142 R N -0.208 120.277 120.500 -0.025 0.000 2.081 142 R HA -0.123 4.214 4.340 -0.005 0.000 0.235 142 R C 2.357 178.693 176.300 0.060 0.000 1.131 142 R CA 1.285 57.367 56.100 -0.029 0.000 0.960 142 R CB -0.448 29.762 30.300 -0.149 0.000 0.856 142 R HN 0.342 nan 8.270 nan 0.000 0.436 143 A N 0.877 123.784 122.820 0.145 0.000 2.070 143 A HA -0.070 4.247 4.320 -0.005 0.000 0.220 143 A C 1.770 179.368 177.584 0.023 0.000 1.159 143 A CA 1.007 53.115 52.037 0.118 0.000 0.656 143 A CB -0.228 18.866 19.000 0.157 0.000 0.800 143 A HN 0.196 nan 8.150 nan 0.000 0.453 144 L N -1.021 120.232 121.223 0.049 0.000 2.685 144 L HA 0.262 4.599 4.340 -0.005 0.000 0.233 144 L C 1.413 178.272 176.870 -0.018 0.000 1.173 144 L CA 0.339 55.175 54.840 -0.007 0.000 0.961 144 L CB -0.262 41.816 42.059 0.032 0.000 1.217 144 L HN 0.516 nan 8.230 nan 0.000 0.478 145 G N 0.405 109.200 108.800 -0.008 0.000 2.160 145 G HA2 -0.248 3.709 3.960 -0.005 0.000 0.251 145 G HA3 -0.248 3.709 3.960 -0.005 0.000 0.251 145 G C 0.033 174.923 174.900 -0.016 0.000 1.008 145 G CA 0.190 45.283 45.100 -0.012 0.000 0.724 145 G HN 0.496 nan 8.290 nan 0.000 0.514 146 E N -0.711 119.478 120.200 -0.018 0.000 2.378 146 E HA 0.417 4.764 4.350 -0.005 0.000 0.265 146 E C -0.828 175.746 176.600 -0.042 0.000 0.932 146 E CA -1.035 55.348 56.400 -0.028 0.000 0.795 146 E CB 1.318 31.001 29.700 -0.029 0.000 1.296 146 E HN 0.156 nan 8.360 nan 0.000 0.438 147 D N -0.248 120.126 120.400 -0.043 0.000 2.417 147 D HA 0.092 4.729 4.640 -0.005 0.000 0.250 147 D C 0.585 176.842 176.300 -0.071 0.000 1.166 147 D CA 0.265 54.231 54.000 -0.057 0.000 0.881 147 D CB 0.739 41.512 40.800 -0.045 0.000 1.164 147 D HN 0.535 nan 8.370 nan 0.000 0.467 148 G N 3.636 112.373 108.800 -0.105 0.000 3.314 148 G HA2 0.138 4.095 3.960 -0.005 0.000 0.238 148 G HA3 0.138 4.095 3.960 -0.005 0.000 0.238 148 G C 0.332 175.178 174.900 -0.090 0.000 1.184 148 G CA -0.308 44.725 45.100 -0.111 0.000 0.806 148 G HN 0.465 nan 8.290 nan 0.000 0.536 149 L N 1.653 122.828 121.223 -0.079 0.000 2.281 149 L HA 0.542 4.879 4.340 -0.005 0.000 0.285 149 L C -0.082 176.754 176.870 -0.056 0.000 1.074 149 L CA -0.813 53.985 54.840 -0.070 0.000 0.817 149 L CB 1.488 43.502 42.059 -0.076 0.000 1.168 149 L HN -0.014 nan 8.230 nan 0.000 0.434 150 V N 1.853 121.736 119.914 -0.051 0.000 2.841 150 V HA 0.658 4.775 4.120 -0.005 0.000 0.310 150 V C -2.648 173.421 176.094 -0.042 0.000 1.090 150 V CA -2.362 59.912 62.300 -0.043 0.000 0.930 150 V CB 1.777 33.575 31.823 -0.042 0.000 1.014 150 V HN 0.469 nan 8.190 nan 0.000 0.425 151 P HA 0.345 nan 4.420 nan 0.000 0.269 151 P C -2.773 174.509 177.300 -0.030 0.000 1.215 151 P CA -0.961 62.125 63.100 -0.024 0.000 0.780 151 P CB -0.280 31.414 31.700 -0.010 0.000 0.898 152 P HA 0.093 nan 4.420 nan 0.000 0.268 152 P C 0.758 178.056 177.300 -0.003 0.000 1.204 152 P CA 1.042 64.119 63.100 -0.037 0.000 0.768 152 P CB 0.176 31.877 31.700 0.002 0.000 0.842 153 G N 1.505 110.304 108.800 -0.002 0.000 2.160 153 G HA2 -0.200 3.757 3.960 -0.005 0.000 0.251 153 G HA3 -0.200 3.757 3.960 -0.005 0.000 0.251 153 G C 0.264 175.191 174.900 0.046 0.000 1.008 153 G CA 0.353 45.481 45.100 0.047 0.000 0.724 153 G HN 0.784 nan 8.290 nan 0.000 0.514 154 S N -1.069 114.643 115.700 0.020 0.000 2.739 154 S HA 0.981 5.448 4.470 -0.005 0.000 0.306 154 S C 0.018 174.631 174.600 0.022 0.000 1.115 154 S CA 0.346 58.562 58.200 0.027 0.000 0.985 154 S CB 2.721 65.925 63.200 0.008 0.000 1.133 154 S HN 1.964 nan 8.310 nan 0.000 0.541 155 A N 0.086 122.929 122.820 0.039 0.000 2.527 155 A HA 0.857 5.174 4.320 -0.005 0.000 0.293 155 A C -0.677 176.899 177.584 -0.014 0.000 1.117 155 A CA -0.530 51.529 52.037 0.037 0.000 0.723 155 A CB 1.511 20.597 19.000 0.144 0.000 1.313 155 A HN 2.008 nan 8.150 nan 0.000 0.411 156 V N -1.946 117.922 119.914 -0.078 0.000 2.686 156 V HA 0.902 5.019 4.120 -0.005 0.000 0.306 156 V C -0.149 175.736 176.094 -0.350 0.000 1.065 156 V CA -0.326 61.865 62.300 -0.183 0.000 0.894 156 V CB 0.981 32.729 31.823 -0.125 0.000 1.004 156 V HN 1.962 nan 8.190 nan 0.000 0.424 157 A N 4.359 126.806 122.820 -0.621 0.000 2.305 157 A HA 0.976 5.293 4.320 -0.005 0.000 0.322 157 A C -0.125 177.187 177.584 -0.453 0.000 1.187 157 A CA -0.153 51.331 52.037 -0.923 0.000 0.825 157 A CB 1.447 19.404 19.000 -1.739 0.000 1.164 157 A HN 2.330 nan 8.150 nan 0.000 0.498 158 V N -0.468 119.274 119.914 -0.287 0.000 3.040 158 V HA 0.744 4.861 4.120 -0.005 0.000 0.312 158 V C -1.061 175.015 176.094 -0.031 0.000 1.115 158 V CA -0.858 61.380 62.300 -0.102 0.000 0.998 158 V CB 2.146 33.989 31.823 0.033 0.000 1.042 158 V HN 0.757 nan 8.190 nan 0.000 0.433 159 D N 3.226 123.628 120.400 0.002 0.000 2.485 159 D HA 0.183 4.820 4.640 -0.005 0.000 0.229 159 D C -0.494 175.839 176.300 0.056 0.000 1.101 159 D CA -0.420 53.592 54.000 0.020 0.000 0.906 159 D CB 0.511 41.298 40.800 -0.022 0.000 1.019 159 D HN 0.776 nan 8.370 nan 0.000 0.516 160 W N 5.993 127.249 121.300 -0.074 0.000 2.266 160 W HA 0.273 4.930 4.660 -0.006 0.000 0.317 160 W C -2.202 174.270 176.519 -0.079 0.000 1.310 160 W CA -1.807 55.491 57.345 -0.078 0.000 1.207 160 W CB 1.582 31.001 29.460 -0.069 0.000 1.199 160 W HN 0.348 nan 8.180 nan 0.000 0.544 161 P HA 0.275 nan 4.420 nan 0.000 0.239 161 P C 0.038 176.915 177.300 -0.704 0.000 1.880 161 P CA -0.034 62.174 63.100 -1.487 0.000 1.088 161 P CB 0.444 31.015 31.700 -1.883 0.000 1.721 162 R N 0.778 121.058 120.500 -0.368 0.000 2.144 162 R HA 0.241 4.578 4.340 -0.005 0.000 0.195 162 R C 0.856 177.067 176.300 -0.149 0.000 1.077 162 R CA 0.461 56.422 56.100 -0.232 0.000 1.120 162 R CB 0.377 30.579 30.300 -0.164 0.000 1.060 162 R HN 0.271 nan 8.270 nan 0.000 0.520 163 R N -0.748 119.695 120.500 -0.094 0.000 2.728 163 R HA 0.386 4.723 4.340 -0.005 0.000 0.274 163 R C -1.340 174.935 176.300 -0.041 0.000 1.030 163 R CA -0.861 55.202 56.100 -0.062 0.000 0.876 163 R CB 1.138 31.400 30.300 -0.064 0.000 1.259 163 R HN -0.209 nan 8.270 nan 0.000 0.468 164 V N 2.524 122.410 119.914 -0.046 0.000 2.546 164 V HA 0.196 4.313 4.120 -0.005 0.000 0.284 164 V C 0.978 177.017 176.094 -0.091 0.000 1.050 164 V CA -0.394 61.866 62.300 -0.066 0.000 0.981 164 V CB 1.193 32.980 31.823 -0.060 0.000 0.990 164 V HN 0.664 nan 8.190 nan 0.000 0.474 165 L N 4.466 125.604 121.223 -0.141 0.000 2.269 165 L HA 0.403 4.739 4.340 -0.005 0.000 0.200 165 L C 0.344 177.120 176.870 -0.157 0.000 1.069 165 L CA 0.738 55.489 54.840 -0.147 0.000 0.804 165 L CB 0.583 42.529 42.059 -0.189 0.000 0.987 165 L HN 0.493 nan 8.230 nan 0.000 0.468 166 V N -0.302 119.478 119.914 -0.224 0.000 3.167 166 V HA 0.406 4.523 4.120 -0.005 0.000 0.293 166 V C -1.591 174.387 176.094 -0.193 0.000 1.379 166 V CA -0.658 61.533 62.300 -0.182 0.000 1.019 166 V CB 2.606 34.327 31.823 -0.171 0.000 1.115 166 V HN 0.148 nan 8.190 nan 0.000 0.442 167 R N 3.819 124.254 120.500 -0.108 0.000 2.437 167 R HA 0.704 5.041 4.340 -0.005 0.000 0.310 167 R C -1.570 174.712 176.300 -0.030 0.000 0.955 167 R CA -0.762 55.292 56.100 -0.078 0.000 0.851 167 R CB 2.084 32.351 30.300 -0.056 0.000 1.161 167 R HN 0.489 nan 8.270 nan 0.000 0.446 168 L N 2.246 123.470 121.223 0.001 0.000 2.343 168 L HA 0.657 4.994 4.340 -0.005 0.000 0.278 168 L C -1.234 175.665 176.870 0.049 0.000 0.996 168 L CA -0.248 54.624 54.840 0.053 0.000 0.831 168 L CB 1.736 43.877 42.059 0.136 0.000 1.232 168 L HN 0.793 nan 8.230 nan 0.000 0.413 169 A N 6.136 128.979 122.820 0.038 0.000 2.343 169 A HA 0.834 5.151 4.320 -0.005 0.000 0.316 169 A C -1.390 176.217 177.584 0.038 0.000 1.104 169 A CA -0.537 51.520 52.037 0.032 0.000 0.768 169 A CB 0.997 20.007 19.000 0.016 0.000 1.213 169 A HN 0.695 nan 8.150 nan 0.000 0.456 170 L N 1.983 123.232 121.223 0.042 0.000 2.334 170 L HA 0.497 4.834 4.340 -0.005 0.000 0.276 170 L C -0.662 176.227 176.870 0.033 0.000 1.014 170 L CA -1.008 53.857 54.840 0.041 0.000 0.815 170 L CB 1.892 43.981 42.059 0.050 0.000 1.268 170 L HN 0.629 nan 8.230 nan 0.000 0.428 171 D N 0.000 120.417 120.400 0.028 0.000 6.856 171 D HA 0.000 4.637 4.640 -0.005 0.000 0.175 171 D CA 0.000 54.014 54.000 0.024 0.000 0.868 171 D CB 0.000 40.812 40.800 0.020 0.000 0.688 171 D HN 0.000 nan 8.370 nan 0.000 0.683