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 3nkw_1_A DATA FIRST_RESID 1 DATA SEQUENCE EDPPAcGSIV PRREWRALAS EcRERLTRPV RYVVVSHTAG SHcDTPAScA DATA SEQUENCE QQAQNVQSYH VRNLGWcDVG YNFLIGEDGL VYEGRGWNIK GAHAGPTWNP DATA SEQUENCE ISIGISFMGN YMNRVPPPRA LRAAQNLLAc GVALGALRSN YEVKGHRDVQ DATA SEQUENCE PTLSPGDRLY EIIQTWSHYR A 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.586 176.600 -0.023 0.000 1.382 1 E CA 0.000 56.390 56.400 -0.017 0.000 0.976 1 E CB 0.000 29.692 29.700 -0.013 0.000 0.812 2 D N 1.908 122.290 120.400 -0.031 0.000 2.736 2 D HA 0.239 4.879 4.640 0.001 0.000 0.293 2 D C -2.530 173.738 176.300 -0.053 0.000 1.241 2 D CA -1.575 52.401 54.000 -0.040 0.000 0.965 2 D CB 0.913 41.687 40.800 -0.043 0.000 0.992 2 D HN -0.035 nan 8.370 nan 0.000 0.510 3 P HA 0.420 nan 4.420 nan 0.000 0.199 3 P C -2.822 174.452 177.300 -0.044 0.000 1.855 3 P CA -1.542 61.527 63.100 -0.052 0.000 1.268 3 P CB 0.855 32.532 31.700 -0.039 0.000 1.630 4 P HA 0.433 nan 4.420 nan 0.000 0.274 4 P C 0.003 177.278 177.300 -0.042 0.000 1.504 4 P CA -0.473 62.603 63.100 -0.040 0.000 1.011 4 P CB 0.306 31.983 31.700 -0.038 0.000 1.366 5 A N 1.991 124.791 122.820 -0.033 0.000 2.475 5 A HA -0.246 4.074 4.320 0.001 0.000 0.295 5 A C 1.386 178.948 177.584 -0.036 0.000 1.457 5 A CA 0.541 52.560 52.037 -0.029 0.000 0.734 5 A CB -2.045 16.939 19.000 -0.026 0.000 1.118 5 A HN 0.714 nan 8.150 nan 0.000 0.400 6 c N 0.765 119.344 118.600 -0.035 0.000 3.954 6 c HA 0.526 5.096 4.570 0.001 0.000 0.296 6 c C 1.685 175.759 174.090 -0.027 0.000 1.240 6 c CA 1.618 57.924 56.329 -0.038 0.000 1.821 6 c CB -0.618 41.878 42.510 -0.024 0.000 2.078 6 c HN 2.732 nan 8.230 nan 0.000 0.434 7 G N -0.285 108.508 108.800 -0.011 0.000 2.358 7 G HA2 0.428 4.388 3.960 0.001 0.000 0.301 7 G HA3 0.428 4.388 3.960 0.001 0.000 0.301 7 G C -1.033 173.862 174.900 -0.007 0.000 1.539 7 G CA 0.183 45.272 45.100 -0.019 0.000 0.893 7 G HN 1.429 nan 8.290 nan 0.000 0.636 8 S N -0.541 115.144 115.700 -0.026 0.000 2.462 8 S HA 0.830 5.300 4.470 0.001 0.000 0.294 8 S C -0.488 174.082 174.600 -0.050 0.000 1.144 8 S CA -0.624 57.561 58.200 -0.025 0.000 1.088 8 S CB 1.574 64.757 63.200 -0.030 0.000 1.009 8 S HN 0.710 nan 8.310 nan 0.000 0.484 9 I N 2.441 122.992 120.570 -0.031 0.000 2.582 9 I HA 0.300 4.471 4.170 0.001 0.000 0.292 9 I C -0.649 175.440 176.117 -0.045 0.000 1.066 9 I CA -0.815 60.459 61.300 -0.042 0.000 1.053 9 I CB 2.362 40.393 38.000 0.051 0.000 1.241 9 I HN 0.517 nan 8.210 nan 0.000 0.421 10 V N 8.458 128.284 119.914 -0.147 0.000 2.446 10 V HA 0.176 4.296 4.120 0.001 0.000 0.276 10 V C -2.016 174.151 176.094 0.122 0.000 1.030 10 V CA -1.137 61.106 62.300 -0.094 0.000 1.033 10 V CB 0.093 31.680 31.823 -0.393 0.000 0.993 10 V HN 0.555 nan 8.190 nan 0.000 0.477 11 P HA 0.274 nan 4.420 nan 0.000 0.274 11 P C 0.846 178.197 177.300 0.085 0.000 1.246 11 P CA -0.476 62.694 63.100 0.117 0.000 0.795 11 P CB 0.732 32.462 31.700 0.049 0.000 1.006 12 R N 0.627 121.108 120.500 -0.032 0.000 2.112 12 R HA -0.236 4.104 4.340 0.001 0.000 0.242 12 R C 2.243 178.233 176.300 -0.517 0.000 1.137 12 R CA 1.901 57.773 56.100 -0.381 0.000 0.944 12 R CB -0.485 29.671 30.300 -0.239 0.000 0.857 12 R HN 0.436 nan 8.270 nan 0.000 0.435 13 R N 0.737 121.093 120.500 -0.240 0.000 2.091 13 R HA -0.186 4.154 4.340 0.001 0.000 0.238 13 R C 2.194 178.412 176.300 -0.137 0.000 1.136 13 R CA 1.823 57.816 56.100 -0.177 0.000 0.959 13 R CB -0.115 30.133 30.300 -0.087 0.000 0.856 13 R HN 0.300 nan 8.270 nan 0.000 0.437 14 E N -0.381 119.784 120.200 -0.058 0.000 2.106 14 E HA -0.177 4.173 4.350 0.001 0.000 0.192 14 E C 1.348 178.041 176.600 0.154 0.000 0.984 14 E CA 1.282 57.713 56.400 0.052 0.000 0.806 14 E CB -0.072 29.685 29.700 0.094 0.000 0.750 14 E HN 0.613 nan 8.360 nan 0.000 0.458 15 W N -0.227 121.135 121.300 0.103 0.000 3.290 15 W HA 0.274 4.934 4.660 0.001 0.000 0.287 15 W C -0.386 176.176 176.519 0.072 0.000 1.288 15 W CA -0.163 57.258 57.345 0.126 0.000 1.725 15 W CB -0.006 29.591 29.460 0.229 0.000 1.103 15 W HN -0.091 nan 8.180 nan 0.000 0.670 16 R N 0.533 120.929 120.500 -0.174 0.000 3.305 16 R HA -0.134 4.207 4.340 0.001 0.000 0.268 16 R C 0.236 176.351 176.300 -0.308 0.000 1.087 16 R CA 0.641 56.633 56.100 -0.179 0.000 0.725 16 R CB -2.037 28.255 30.300 -0.013 0.000 1.233 16 R HN 0.238 nan 8.270 nan 0.000 0.416 17 A N 1.078 123.450 122.820 -0.747 0.000 2.371 17 A HA 0.479 4.799 4.320 0.001 0.000 0.257 17 A C 0.866 178.255 177.584 -0.325 0.000 1.089 17 A CA -0.476 51.105 52.037 -0.761 0.000 0.794 17 A CB 0.414 18.593 19.000 -1.368 0.000 1.029 17 A HN 0.201 nan 8.150 nan 0.000 0.488 18 L N 1.078 122.212 121.223 -0.149 0.000 2.482 18 L HA 0.244 4.584 4.340 0.001 0.000 0.273 18 L C 1.302 178.122 176.870 -0.083 0.000 1.228 18 L CA 0.516 55.310 54.840 -0.076 0.000 0.827 18 L CB -0.442 41.611 42.059 -0.010 0.000 1.099 18 L HN 0.864 nan 8.230 nan 0.000 0.494 19 A N 1.810 124.597 122.820 -0.055 0.000 2.445 19 A HA 0.248 4.568 4.320 0.001 0.000 0.242 19 A C 0.555 178.132 177.584 -0.012 0.000 1.075 19 A CA -0.044 51.968 52.037 -0.043 0.000 0.777 19 A CB 0.129 19.110 19.000 -0.031 0.000 1.013 19 A HN 0.715 nan 8.150 nan 0.000 0.493 20 S N -0.006 115.690 115.700 -0.007 0.000 2.545 20 S HA 0.219 4.690 4.470 0.001 0.000 0.275 20 S C 0.603 175.213 174.600 0.016 0.000 1.299 20 S CA -0.433 57.776 58.200 0.016 0.000 1.048 20 S CB 0.303 63.511 63.200 0.013 0.000 0.938 20 S HN 0.613 nan 8.310 nan 0.000 0.496 21 E N 2.187 122.404 120.200 0.028 0.000 2.481 21 E HA 0.111 4.461 4.350 0.001 0.000 0.198 21 E C 0.138 176.749 176.600 0.020 0.000 1.027 21 E CA 0.002 56.417 56.400 0.023 0.000 0.900 21 E CB -0.024 29.695 29.700 0.032 0.000 0.993 21 E HN 0.580 nan 8.360 nan 0.000 0.482 22 c N 0.960 119.572 118.600 0.019 0.000 2.652 22 c HA 0.331 4.902 4.570 0.001 0.000 0.412 22 c C 1.549 175.641 174.090 0.004 0.000 1.294 22 c CA -0.236 56.098 56.329 0.008 0.000 2.127 22 c CB 0.261 42.773 42.510 0.003 0.000 2.691 22 c HN 0.373 nan 8.230 nan 0.000 0.615 23 R N -0.362 120.138 120.500 0.000 0.000 2.504 23 R HA 0.122 4.462 4.340 0.001 0.000 0.341 23 R C 0.073 176.374 176.300 0.001 0.000 0.905 23 R CA -0.068 56.033 56.100 0.003 0.000 1.133 23 R CB 0.204 30.506 30.300 0.004 0.000 1.704 23 R HN 0.798 nan 8.270 nan 0.000 0.503 24 E N 1.451 121.648 120.200 -0.005 0.000 2.354 24 E HA 0.156 4.507 4.350 0.001 0.000 0.269 24 E C -0.380 176.223 176.600 0.005 0.000 1.036 24 E CA -0.114 56.283 56.400 -0.005 0.000 0.876 24 E CB 0.797 30.487 29.700 -0.017 0.000 1.009 24 E HN 0.043 nan 8.360 nan 0.000 0.416 25 R N 2.020 122.527 120.500 0.013 0.000 2.758 25 R HA 0.461 4.802 4.340 0.001 0.000 0.265 25 R C -0.657 175.666 176.300 0.037 0.000 1.016 25 R CA -1.151 54.965 56.100 0.027 0.000 1.040 25 R CB 0.584 30.901 30.300 0.029 0.000 1.152 25 R HN 0.271 nan 8.270 nan 0.000 0.503 26 L N 0.818 122.075 121.223 0.057 0.000 2.287 26 L HA 0.207 4.547 4.340 0.001 0.000 0.287 26 L C 0.302 177.216 176.870 0.074 0.000 1.022 26 L CA -0.045 54.842 54.840 0.078 0.000 0.814 26 L CB 1.617 43.742 42.059 0.111 0.000 1.217 26 L HN 0.666 nan 8.230 nan 0.000 0.420 27 T N 2.992 117.584 114.554 0.064 0.000 2.933 27 T HA -0.009 4.342 4.350 0.001 0.000 0.306 27 T C 1.535 176.270 174.700 0.058 0.000 1.045 27 T CA 0.079 62.210 62.100 0.052 0.000 1.143 27 T CB 0.408 69.301 68.868 0.042 0.000 1.003 27 T HN 0.698 nan 8.240 nan 0.000 0.540 28 R N 4.206 124.732 120.500 0.043 0.000 2.154 28 R HA -0.034 4.306 4.340 0.001 0.000 0.236 28 R C -1.477 174.842 176.300 0.032 0.000 1.121 28 R CA 1.729 57.851 56.100 0.037 0.000 0.915 28 R CB -1.453 28.858 30.300 0.017 0.000 0.856 28 R HN 0.581 nan 8.270 nan 0.000 0.431 29 P HA 0.146 nan 4.420 nan 0.000 0.287 29 P C -1.044 176.278 177.300 0.036 0.000 1.307 29 P CA -0.010 63.096 63.100 0.011 0.000 0.777 29 P CB 1.404 33.104 31.700 -0.001 0.000 0.883 30 V N 5.285 125.232 119.914 0.055 0.000 2.567 30 V HA 0.283 4.403 4.120 0.001 0.000 0.289 30 V C 1.955 178.088 176.094 0.065 0.000 1.049 30 V CA -0.181 62.177 62.300 0.097 0.000 0.969 30 V CB 1.614 33.541 31.823 0.173 0.000 0.995 30 V HN 0.549 nan 8.190 nan 0.000 0.471 31 R N 2.380 122.888 120.500 0.014 0.000 2.146 31 R HA 0.153 4.493 4.340 0.001 0.000 0.206 31 R C -0.429 175.758 176.300 -0.188 0.000 1.049 31 R CA 0.445 56.430 56.100 -0.192 0.000 1.029 31 R CB 0.297 30.286 30.300 -0.519 0.000 0.949 31 R HN 0.648 nan 8.270 nan 0.000 0.471 32 Y N -0.503 119.968 120.300 0.284 0.000 2.468 32 Y HA 0.492 5.042 4.550 0.000 0.000 0.342 32 Y C -0.568 175.519 175.900 0.310 0.000 1.021 32 Y CA -1.070 57.229 58.100 0.331 0.000 1.079 32 Y CB 2.219 40.937 38.460 0.430 0.000 1.226 32 Y HN -0.343 nan 8.280 nan 0.000 0.460 33 V N 3.311 123.509 119.914 0.473 0.000 2.531 33 V HA 0.460 4.580 4.120 0.001 0.000 0.301 33 V C -0.873 175.405 176.094 0.308 0.000 1.034 33 V CA -0.915 61.598 62.300 0.355 0.000 0.865 33 V CB 1.761 33.779 31.823 0.324 0.000 0.995 33 V HN 0.539 nan 8.190 nan 0.000 0.424 34 V N 5.599 125.663 119.914 0.250 0.000 2.370 34 V HA 0.440 4.560 4.120 0.001 0.000 0.283 34 V C -0.091 176.108 176.094 0.176 0.000 1.023 34 V CA -0.600 61.816 62.300 0.192 0.000 0.857 34 V CB 1.868 33.805 31.823 0.191 0.000 0.985 34 V HN 0.613 nan 8.190 nan 0.000 0.443 35 V N 5.199 125.233 119.914 0.200 0.000 2.383 35 V HA 0.620 4.741 4.120 0.001 0.000 0.275 35 V C 0.367 176.592 176.094 0.219 0.000 1.036 35 V CA -0.074 62.356 62.300 0.216 0.000 0.889 35 V CB 1.451 33.401 31.823 0.212 0.000 0.985 35 V HN 1.048 nan 8.190 nan 0.000 0.459 36 S N 3.381 119.220 115.700 0.232 0.000 2.709 36 S HA 0.812 5.282 4.470 0.001 0.000 0.302 36 S C -0.894 173.919 174.600 0.356 0.000 1.127 36 S CA -0.840 57.538 58.200 0.297 0.000 0.905 36 S CB 2.218 65.595 63.200 0.295 0.000 1.151 36 S HN 0.931 nan 8.310 nan 0.000 0.510 37 H N -1.502 117.727 119.070 0.264 0.000 2.670 37 H HA 0.609 5.165 4.556 0.001 0.000 0.361 37 H C 0.839 176.274 175.328 0.178 0.000 1.169 37 H CA -0.380 55.819 56.048 0.252 0.000 1.198 37 H CB 0.428 30.389 29.762 0.332 0.000 1.700 37 H HN 0.717 nan 8.280 nan 0.000 0.542 38 T N -2.226 112.386 114.554 0.097 0.000 3.023 38 T HA 0.203 4.554 4.350 0.001 0.000 0.266 38 T C 1.409 176.018 174.700 -0.151 0.000 1.093 38 T CA 0.981 63.093 62.100 0.021 0.000 1.129 38 T CB -0.600 68.246 68.868 -0.037 0.000 0.899 38 T HN 1.391 nan 8.240 nan 0.000 0.491 39 A N 0.222 122.756 122.820 -0.476 0.000 2.899 39 A HA 0.042 4.363 4.320 0.001 0.000 0.257 39 A C 0.953 178.362 177.584 -0.291 0.000 1.335 39 A CA 1.138 52.846 52.037 -0.548 0.000 0.924 39 A CB -2.177 16.573 19.000 -0.417 0.000 1.105 39 A HN 1.201 nan 8.150 nan 0.000 0.765 40 G N -1.096 107.564 108.800 -0.234 0.000 2.857 40 G HA2 0.604 4.564 3.960 0.001 0.000 0.217 40 G HA3 0.604 4.564 3.960 0.001 0.000 0.217 40 G C 0.166 174.946 174.900 -0.199 0.000 1.357 40 G CA 0.326 45.308 45.100 -0.197 0.000 1.033 40 G HN 0.882 nan 8.290 nan 0.000 0.571 41 S N -0.013 115.571 115.700 -0.194 0.000 2.576 41 S HA 0.344 4.814 4.470 0.001 0.000 0.276 41 S C 0.250 174.742 174.600 -0.180 0.000 1.339 41 S CA -0.346 57.712 58.200 -0.237 0.000 1.039 41 S CB 0.594 63.657 63.200 -0.228 0.000 0.902 41 S HN 0.774 nan 8.310 nan 0.000 0.516 42 H N -0.811 118.196 119.070 -0.105 0.000 2.423 42 H HA 0.783 5.339 4.556 0.001 0.000 0.309 42 H C -0.179 175.126 175.328 -0.038 0.000 1.584 42 H CA -1.193 54.820 56.048 -0.059 0.000 1.504 42 H CB 0.117 29.856 29.762 -0.039 0.000 1.740 42 H HN 0.578 nan 8.280 nan 0.000 0.744 43 c N 0.873 119.660 118.600 0.311 0.000 3.218 43 c HA 0.267 4.838 4.570 0.001 0.000 0.420 43 c C -1.308 172.861 174.090 0.132 0.000 0.987 43 c CA 0.069 56.481 56.329 0.139 0.000 1.196 43 c CB 0.443 42.969 42.510 0.027 0.000 1.576 43 c HN 1.115 nan 8.230 nan 0.000 0.594 44 D N 1.791 122.251 120.400 0.101 0.000 2.563 44 D HA 0.249 4.889 4.640 0.001 0.000 0.256 44 D C 0.022 176.364 176.300 0.070 0.000 1.400 44 D CA 0.339 54.388 54.000 0.082 0.000 0.800 44 D CB 0.185 41.027 40.800 0.070 0.000 1.145 44 D HN 0.792 nan 8.370 nan 0.000 0.501 45 T N -3.875 110.720 114.554 0.068 0.000 2.900 45 T HA 0.510 4.860 4.350 0.001 0.000 0.303 45 T C -2.440 172.315 174.700 0.090 0.000 1.142 45 T CA -1.810 60.331 62.100 0.069 0.000 1.007 45 T CB 2.579 71.479 68.868 0.054 0.000 1.156 45 T HN -0.417 nan 8.240 nan 0.000 0.490 46 P HA -0.059 nan 4.420 nan 0.000 0.216 46 P C 1.613 178.999 177.300 0.145 0.000 1.150 46 P CA 1.702 64.900 63.100 0.163 0.000 0.843 46 P CB -0.161 31.612 31.700 0.121 0.000 0.787 47 A N -0.026 122.849 122.820 0.092 0.000 1.855 47 A HA -0.187 4.133 4.320 0.001 0.000 0.215 47 A C 2.383 179.994 177.584 0.044 0.000 1.191 47 A CA 2.534 54.614 52.037 0.071 0.000 0.613 47 A CB -1.563 17.468 19.000 0.052 0.000 0.829 47 A HN 0.330 nan 8.150 nan 0.000 0.442 48 S N -0.989 114.727 115.700 0.026 0.000 2.371 48 S HA -0.173 4.297 4.470 0.001 0.000 0.224 48 S C 1.966 176.531 174.600 -0.058 0.000 1.029 48 S CA 1.156 59.352 58.200 -0.007 0.000 0.978 48 S CB -1.289 61.911 63.200 -0.001 0.000 0.833 48 S HN 0.558 nan 8.310 nan 0.000 0.466 49 c N 2.400 120.960 118.600 -0.065 0.000 2.393 49 c HA -0.007 4.564 4.570 0.001 0.000 0.276 49 c C 3.341 177.158 174.090 -0.456 0.000 1.215 49 c CA 0.925 57.110 56.329 -0.240 0.000 1.743 49 c CB -1.718 40.700 42.510 -0.153 0.000 2.044 49 c HN 0.746 nan 8.230 nan 0.000 0.464 50 A N -0.655 122.046 122.820 -0.197 0.000 1.940 50 A HA -0.281 4.039 4.320 0.001 0.000 0.219 50 A C 2.005 179.565 177.584 -0.041 0.000 1.176 50 A CA 2.301 54.309 52.037 -0.050 0.000 0.631 50 A CB -0.662 18.480 19.000 0.237 0.000 0.814 50 A HN 0.652 nan 8.150 nan 0.000 0.446 51 Q N -0.786 118.989 119.800 -0.042 0.000 2.050 51 Q HA -0.175 4.165 4.340 0.001 0.000 0.202 51 Q C 2.237 178.188 176.000 -0.081 0.000 0.980 51 Q CA 1.913 57.703 55.803 -0.022 0.000 0.840 51 Q CB -0.291 28.436 28.738 -0.018 0.000 0.898 51 Q HN 0.603 nan 8.270 nan 0.000 0.424 52 Q N -0.289 119.413 119.800 -0.163 0.000 2.084 52 Q HA -0.100 4.241 4.340 0.001 0.000 0.202 52 Q C 2.029 177.865 176.000 -0.274 0.000 0.978 52 Q CA 1.578 57.260 55.803 -0.201 0.000 0.844 52 Q CB -0.811 27.792 28.738 -0.225 0.000 0.898 52 Q HN 0.487 nan 8.270 nan 0.000 0.426 53 A N 1.037 123.580 122.820 -0.462 0.000 1.903 53 A HA -0.301 4.020 4.320 0.001 0.000 0.219 53 A C 2.127 179.486 177.584 -0.376 0.000 1.191 53 A CA 2.054 53.659 52.037 -0.720 0.000 0.638 53 A CB -0.646 17.534 19.000 -1.367 0.000 0.823 53 A HN 0.465 nan 8.150 nan 0.000 0.451 54 Q N -0.577 119.222 119.800 -0.002 0.000 2.046 54 Q HA -0.181 4.159 4.340 0.001 0.000 0.200 54 Q C 1.986 178.046 176.000 0.100 0.000 0.975 54 Q CA 1.639 57.593 55.803 0.251 0.000 0.836 54 Q CB -0.312 28.576 28.738 0.251 0.000 0.896 54 Q HN 0.840 nan 8.270 nan 0.000 0.428 55 N N -0.199 118.508 118.700 0.011 0.000 2.060 55 N HA -0.197 4.543 4.740 0.001 0.000 0.195 55 N C 1.768 177.272 175.510 -0.010 0.000 1.028 55 N CA 1.511 54.558 53.050 -0.006 0.000 0.861 55 N CB -0.117 38.338 38.487 -0.054 0.000 1.029 55 N HN -0.005 nan 8.380 nan 0.000 0.428 56 V N 1.109 120.974 119.914 -0.082 0.000 2.307 56 V HA -0.250 3.870 4.120 0.001 0.000 0.245 56 V C 2.475 178.454 176.094 -0.192 0.000 1.045 56 V CA 1.666 63.875 62.300 -0.152 0.000 1.024 56 V CB -0.717 30.992 31.823 -0.189 0.000 0.651 56 V HN 0.389 nan 8.190 nan 0.000 0.449 57 Q N -0.018 119.756 119.800 -0.043 0.000 2.084 57 Q HA -0.247 4.093 4.340 0.001 0.000 0.202 57 Q C 2.474 178.554 176.000 0.133 0.000 0.978 57 Q CA 2.229 58.096 55.803 0.107 0.000 0.844 57 Q CB -0.288 28.660 28.738 0.351 0.000 0.898 57 Q HN 0.596 nan 8.270 nan 0.000 0.426 58 S N -0.649 115.126 115.700 0.125 0.000 2.359 58 S HA -0.236 4.234 4.470 0.001 0.000 0.224 58 S C 1.807 176.476 174.600 0.115 0.000 1.035 58 S CA 1.428 59.694 58.200 0.111 0.000 1.018 58 S CB -0.609 62.651 63.200 0.100 0.000 0.876 58 S HN 0.669 nan 8.310 nan 0.000 0.448 59 Y N 1.370 121.666 120.300 -0.007 0.000 2.224 59 Y HA -0.087 4.463 4.550 0.001 0.000 0.289 59 Y C 2.209 178.123 175.900 0.023 0.000 1.146 59 Y CA 2.129 60.226 58.100 -0.004 0.000 1.182 59 Y CB -0.601 37.856 38.460 -0.004 0.000 0.983 59 Y HN 0.547 nan 8.280 nan 0.000 0.524 60 H N -2.378 116.648 119.070 -0.072 0.000 2.395 60 H HA -0.094 4.462 4.556 0.000 0.000 0.299 60 H C 2.153 177.348 175.328 -0.221 0.000 1.070 60 H CA 1.227 57.132 56.048 -0.238 0.000 1.356 60 H CB 0.217 30.037 29.762 0.097 0.000 1.401 60 H HN 0.216 nan 8.280 nan 0.000 0.524 61 V N 0.594 120.549 119.914 0.069 0.000 2.426 61 V HA -0.105 4.015 4.120 0.001 0.000 0.242 61 V C 2.291 178.362 176.094 -0.037 0.000 1.036 61 V CA 1.064 63.397 62.300 0.054 0.000 1.044 61 V CB -0.006 31.876 31.823 0.098 0.000 0.688 61 V HN 0.294 nan 8.190 nan 0.000 0.462 62 R N 0.623 121.089 120.500 -0.057 0.000 2.075 62 R HA 0.040 4.380 4.340 0.001 0.000 0.226 62 R C 1.855 178.066 176.300 -0.149 0.000 1.114 62 R CA 1.054 57.111 56.100 -0.072 0.000 0.972 62 R CB -0.771 29.508 30.300 -0.036 0.000 0.869 62 R HN 0.483 nan 8.270 nan 0.000 0.437 63 N N 0.256 118.787 118.700 -0.282 0.000 2.368 63 N HA 0.071 4.812 4.740 0.001 0.000 0.178 63 N C 1.700 176.936 175.510 -0.456 0.000 1.021 63 N CA 0.640 53.449 53.050 -0.403 0.000 0.875 63 N CB 0.176 38.268 38.487 -0.659 0.000 1.020 63 N HN 0.118 nan 8.380 nan 0.000 0.433 64 L N -0.049 120.808 121.223 -0.610 0.000 2.607 64 L HA 0.314 4.654 4.340 0.001 0.000 0.228 64 L C 0.776 177.374 176.870 -0.454 0.000 1.123 64 L CA -0.083 54.359 54.840 -0.665 0.000 0.890 64 L CB -0.231 41.087 42.059 -1.235 0.000 1.103 64 L HN 0.109 nan 8.230 nan 0.000 0.468 65 G N -0.105 108.533 108.800 -0.270 0.000 2.379 65 G HA2 -0.258 3.702 3.960 0.001 0.000 0.297 65 G HA3 -0.258 3.702 3.960 0.001 0.000 0.297 65 G C -0.072 174.882 174.900 0.089 0.000 1.004 65 G CA -0.138 44.918 45.100 -0.073 0.000 0.921 65 G HN 0.193 nan 8.290 nan 0.000 0.511 66 W N -1.289 119.982 121.300 -0.049 0.000 2.093 66 W HA 0.424 5.085 4.660 0.000 0.000 0.352 66 W C 2.022 178.535 176.519 -0.009 0.000 1.294 66 W CA -1.052 56.270 57.345 -0.040 0.000 1.290 66 W CB -0.347 29.074 29.460 -0.066 0.000 1.149 66 W HN 0.538 nan 8.180 nan 0.000 0.606 67 c N -1.465 117.266 118.600 0.218 0.000 2.432 67 c HA 0.021 4.591 4.570 0.001 0.000 0.282 67 c C 0.428 174.595 174.090 0.128 0.000 1.388 67 c CA 0.913 57.314 56.329 0.120 0.000 1.777 67 c CB -1.150 41.394 42.510 0.057 0.000 1.882 67 c HN 0.608 nan 8.230 nan 0.000 0.520 68 D N -2.081 118.431 120.400 0.187 0.000 2.738 68 D HA 0.257 4.897 4.640 0.001 0.000 0.308 68 D C -0.917 175.573 176.300 0.317 0.000 1.311 68 D CA -0.324 53.794 54.000 0.197 0.000 0.799 68 D CB 1.283 42.158 40.800 0.124 0.000 1.332 68 D HN 0.120 nan 8.370 nan 0.000 0.441 69 V N 1.370 121.484 119.914 0.333 0.000 2.790 69 V HA 0.268 4.389 4.120 0.001 0.000 0.304 69 V C 1.565 177.903 176.094 0.407 0.000 1.142 69 V CA 1.758 64.320 62.300 0.436 0.000 1.282 69 V CB 0.807 32.827 31.823 0.328 0.000 0.877 69 V HN 0.719 nan 8.190 nan 0.000 0.504 70 G N 5.416 114.572 108.800 0.593 0.000 2.443 70 G HA2 -0.109 3.851 3.960 0.001 0.000 0.219 70 G HA3 -0.109 3.851 3.960 0.001 0.000 0.219 70 G C 0.277 175.047 174.900 -0.215 0.000 1.131 70 G CA 0.471 45.554 45.100 -0.028 0.000 0.775 70 G HN 0.728 nan 8.290 nan 0.000 0.547 71 Y N -0.231 120.181 120.300 0.188 0.000 2.354 71 Y HA 0.336 4.887 4.550 0.000 0.000 0.322 71 Y C 1.448 177.278 175.900 -0.117 0.000 1.253 71 Y CA -1.057 57.044 58.100 0.003 0.000 1.272 71 Y CB 0.757 39.224 38.460 0.010 0.000 1.255 71 Y HN -0.162 nan 8.280 nan 0.000 0.500 72 N N 0.547 119.198 118.700 -0.082 0.000 2.250 72 N HA 0.002 4.743 4.740 0.001 0.000 0.181 72 N C -0.862 174.178 175.510 -0.783 0.000 1.017 72 N CA 1.176 53.982 53.050 -0.407 0.000 0.866 72 N CB 0.183 38.454 38.487 -0.359 0.000 0.985 72 N HN 0.391 nan 8.380 nan 0.000 0.429 73 F N -0.188 119.693 119.950 -0.114 0.000 2.619 73 F HA 0.447 4.974 4.527 0.001 0.000 0.308 73 F C -0.799 174.911 175.800 -0.149 0.000 1.097 73 F CA -0.863 57.045 58.000 -0.152 0.000 0.953 73 F CB 1.380 40.215 39.000 -0.275 0.000 1.287 73 F HN -0.325 nan 8.300 nan 0.000 0.446 74 L N 3.290 124.542 121.223 0.048 0.000 2.342 74 L HA 0.711 5.051 4.340 0.001 0.000 0.271 74 L C -0.960 175.864 176.870 -0.077 0.000 1.008 74 L CA -0.456 54.316 54.840 -0.114 0.000 0.818 74 L CB 1.851 43.794 42.059 -0.194 0.000 1.296 74 L HN 0.385 nan 8.230 nan 0.000 0.427 75 I N 0.981 121.423 120.570 -0.212 0.000 2.509 75 I HA 0.698 4.868 4.170 0.001 0.000 0.293 75 I C 0.453 176.527 176.117 -0.073 0.000 1.020 75 I CA -0.071 61.097 61.300 -0.220 0.000 1.088 75 I CB 1.977 39.564 38.000 -0.688 0.000 1.267 75 I HN 0.605 nan 8.210 nan 0.000 0.430 76 G N 2.977 111.818 108.800 0.068 0.000 2.471 76 G HA2 0.441 4.401 3.960 0.001 0.000 0.332 76 G HA3 0.441 4.401 3.960 0.001 0.000 0.332 76 G C 0.101 175.084 174.900 0.138 0.000 1.176 76 G CA -0.375 44.786 45.100 0.102 0.000 0.949 76 G HN 0.689 nan 8.290 nan 0.000 0.488 77 E N -0.040 120.248 120.200 0.147 0.000 2.502 77 E HA -0.055 4.295 4.350 0.001 0.000 0.194 77 E C 0.749 177.410 176.600 0.101 0.000 1.062 77 E CA 0.304 56.785 56.400 0.135 0.000 0.867 77 E CB 0.364 30.143 29.700 0.132 0.000 0.888 77 E HN 0.643 nan 8.360 nan 0.000 0.510 78 D N -0.101 120.365 120.400 0.110 0.000 2.336 78 D HA -0.014 4.626 4.640 0.001 0.000 0.229 78 D C 1.309 177.662 176.300 0.088 0.000 1.061 78 D CA 0.600 54.661 54.000 0.101 0.000 0.875 78 D CB 0.015 40.893 40.800 0.129 0.000 0.904 78 D HN 0.165 nan 8.370 nan 0.000 0.525 79 G N 0.252 109.104 108.800 0.086 0.000 2.155 79 G HA2 -0.274 3.687 3.960 0.001 0.000 0.257 79 G HA3 -0.274 3.687 3.960 0.001 0.000 0.257 79 G C 0.053 174.971 174.900 0.029 0.000 0.983 79 G CA 0.563 45.697 45.100 0.056 0.000 0.676 79 G HN 0.431 nan 8.290 nan 0.000 0.528 80 L N -0.254 121.003 121.223 0.057 0.000 2.334 80 L HA 0.739 5.080 4.340 0.001 0.000 0.270 80 L C 0.464 177.295 176.870 -0.064 0.000 1.018 80 L CA -1.404 53.405 54.840 -0.051 0.000 0.811 80 L CB 1.965 43.929 42.059 -0.159 0.000 1.271 80 L HN -0.089 nan 8.230 nan 0.000 0.443 81 V N 1.236 121.030 119.914 -0.200 0.000 2.435 81 V HA 0.325 4.445 4.120 0.001 0.000 0.290 81 V C -0.968 174.959 176.094 -0.278 0.000 1.030 81 V CA -0.497 61.713 62.300 -0.150 0.000 0.881 81 V CB 1.309 33.028 31.823 -0.172 0.000 0.983 81 V HN 0.387 nan 8.190 nan 0.000 0.445 82 Y N 2.069 122.344 120.300 -0.042 0.000 2.335 82 Y HA 0.355 4.905 4.550 0.000 0.000 0.338 82 Y C 0.574 176.534 175.900 0.100 0.000 0.977 82 Y CA -0.515 57.553 58.100 -0.054 0.000 1.114 82 Y CB 1.385 39.616 38.460 -0.382 0.000 1.182 82 Y HN 0.649 nan 8.280 nan 0.000 0.463 83 E N 2.321 122.735 120.200 0.357 0.000 2.366 83 E HA 0.247 4.597 4.350 0.001 0.000 0.266 83 E C 0.163 176.965 176.600 0.336 0.000 1.015 83 E CA 0.175 56.763 56.400 0.314 0.000 0.906 83 E CB 0.545 30.410 29.700 0.276 0.000 0.979 83 E HN 0.940 nan 8.360 nan 0.000 0.443 84 G N 3.903 112.697 108.800 -0.010 0.000 3.434 84 G HA2 0.044 4.004 3.960 0.001 0.000 0.197 84 G HA3 0.044 4.004 3.960 0.001 0.000 0.197 84 G C 0.668 175.519 174.900 -0.081 0.000 1.559 84 G CA -0.346 44.784 45.100 0.051 0.000 0.852 84 G HN 0.555 nan 8.290 nan 0.000 0.682 85 R N 0.129 120.539 120.500 -0.150 0.000 2.148 85 R HA 0.190 4.531 4.340 0.001 0.000 0.227 85 R C 1.448 177.578 176.300 -0.283 0.000 1.103 85 R CA 0.811 56.821 56.100 -0.151 0.000 0.983 85 R CB -0.457 29.784 30.300 -0.099 0.000 0.874 85 R HN 0.831 nan 8.270 nan 0.000 0.451 86 G N -0.397 108.007 108.800 -0.659 0.000 2.615 86 G HA2 -0.287 3.673 3.960 0.001 0.000 0.218 86 G HA3 -0.287 3.673 3.960 0.001 0.000 0.218 86 G C 0.018 174.591 174.900 -0.544 0.000 1.339 86 G CA -0.086 44.523 45.100 -0.818 0.000 0.884 86 G HN 0.372 nan 8.290 nan 0.000 0.559 87 W N 0.213 121.503 121.300 -0.016 0.000 2.476 87 W HA 0.109 4.769 4.660 0.000 0.000 0.281 87 W C 2.576 179.120 176.519 0.043 0.000 1.230 87 W CA 0.837 58.240 57.345 0.098 0.000 1.287 87 W CB -0.044 29.504 29.460 0.147 0.000 1.108 87 W HN 0.454 nan 8.180 nan 0.000 0.567 88 N N 0.170 118.999 118.700 0.215 0.000 2.409 88 N HA 0.056 4.797 4.740 0.001 0.000 0.174 88 N C 0.040 175.598 175.510 0.080 0.000 1.037 88 N CA 0.677 53.811 53.050 0.139 0.000 0.898 88 N CB -0.034 38.520 38.487 0.111 0.000 1.010 88 N HN 0.036 nan 8.380 nan 0.000 0.445 89 I N 1.423 122.016 120.570 0.038 0.000 2.365 89 I HA 0.092 4.262 4.170 0.001 0.000 0.291 89 I C 0.753 176.877 176.117 0.013 0.000 1.004 89 I CA -0.574 60.734 61.300 0.015 0.000 1.311 89 I CB 1.215 39.210 38.000 -0.008 0.000 1.401 89 I HN -0.178 nan 8.210 nan 0.000 0.491 90 K N 4.565 124.976 120.400 0.018 0.000 2.416 90 K HA 0.301 4.622 4.320 0.001 0.000 0.283 90 K C 0.423 177.019 176.600 -0.006 0.000 1.037 90 K CA -0.060 56.241 56.287 0.024 0.000 0.995 90 K CB 0.346 32.850 32.500 0.007 0.000 0.938 90 K HN 0.869 nan 8.250 nan 0.000 0.475 91 G N 1.966 110.793 108.800 0.045 0.000 2.535 91 G HA2 0.508 4.468 3.960 0.001 0.000 0.282 91 G HA3 0.508 4.468 3.960 0.001 0.000 0.282 91 G C -1.043 173.790 174.900 -0.110 0.000 1.350 91 G CA -0.461 44.658 45.100 0.031 0.000 1.039 91 G HN 0.696 nan 8.290 nan 0.000 0.509 92 A N -0.236 122.430 122.820 -0.257 0.000 2.815 92 A HA 0.600 4.920 4.320 0.001 0.000 0.318 92 A C 0.030 177.307 177.584 -0.512 0.000 1.186 92 A CA -0.292 51.375 52.037 -0.617 0.000 0.754 92 A CB 0.025 18.231 19.000 -1.323 0.000 1.151 92 A HN 1.017 nan 8.150 nan 0.000 0.452 93 H N -0.834 118.056 119.070 -0.301 0.000 3.935 93 H HA 0.447 5.003 4.556 0.000 0.000 0.264 93 H C 0.237 175.488 175.328 -0.129 0.000 1.148 93 H CA 0.705 56.628 56.048 -0.209 0.000 1.177 93 H CB 0.473 30.157 29.762 -0.130 0.000 1.511 93 H HN 0.885 nan 8.280 nan 0.000 0.745 94 A N 0.957 123.495 122.820 -0.470 0.000 2.515 94 A HA 0.581 4.901 4.320 0.001 0.000 0.253 94 A C 0.828 178.405 177.584 -0.013 0.000 0.863 94 A CA 0.333 52.268 52.037 -0.169 0.000 1.124 94 A CB -0.089 18.807 19.000 -0.174 0.000 1.214 94 A HN 0.987 nan 8.150 nan 0.000 0.470 95 G N 0.574 109.348 108.800 -0.043 0.000 2.712 95 G HA2 -0.056 3.905 3.960 0.001 0.000 0.686 95 G HA3 -0.056 3.905 3.960 0.001 0.000 0.686 95 G C -1.551 173.339 174.900 -0.016 0.000 1.321 95 G CA -0.200 44.912 45.100 0.019 0.000 0.813 95 G HN 0.208 nan 8.290 nan 0.000 0.599 96 P HA -0.044 nan 4.420 nan 0.000 0.230 96 P C 1.405 178.671 177.300 -0.056 0.000 1.158 96 P CA 2.001 65.071 63.100 -0.051 0.000 0.769 96 P CB 0.304 31.981 31.700 -0.038 0.000 0.807 97 T N -3.427 111.101 114.554 -0.043 0.000 3.039 97 T HA 0.065 4.415 4.350 0.001 0.000 0.250 97 T C 1.039 175.573 174.700 -0.276 0.000 1.052 97 T CA 0.368 62.379 62.100 -0.149 0.000 1.125 97 T CB -0.383 68.408 68.868 -0.130 0.000 0.908 97 T HN 0.010 nan 8.240 nan 0.000 0.473 98 W N 1.089 122.338 121.300 -0.086 0.000 3.013 98 W HA 0.416 5.077 4.660 0.000 0.000 0.280 98 W C 1.947 178.407 176.519 -0.098 0.000 1.249 98 W CA -0.609 56.684 57.345 -0.087 0.000 1.577 98 W CB 0.200 29.608 29.460 -0.087 0.000 1.057 98 W HN 0.142 nan 8.180 nan 0.000 0.613 99 N N 0.859 119.563 118.700 0.006 0.000 2.166 99 N HA -0.106 4.634 4.740 0.001 0.000 0.186 99 N C -1.221 174.308 175.510 0.032 0.000 1.019 99 N CA 1.227 54.228 53.050 -0.081 0.000 0.856 99 N CB -1.771 36.614 38.487 -0.170 0.000 0.993 99 N HN 0.101 nan 8.380 nan 0.000 0.426 100 P HA 0.046 nan 4.420 nan 0.000 0.237 100 P C 0.621 177.974 177.300 0.089 0.000 1.178 100 P CA 0.744 63.864 63.100 0.034 0.000 0.766 100 P CB 0.018 31.714 31.700 -0.006 0.000 0.876 101 I N -5.621 115.037 120.570 0.147 0.000 4.310 101 I HA 0.322 4.493 4.170 0.001 0.000 0.328 101 I C 0.145 176.493 176.117 0.386 0.000 1.406 101 I CA -0.684 60.752 61.300 0.227 0.000 1.174 101 I CB -0.100 38.011 38.000 0.184 0.000 1.279 101 I HN -0.243 nan 8.210 nan 0.000 0.471 102 S N 0.056 115.987 115.700 0.385 0.000 2.661 102 S HA 0.791 5.261 4.470 0.001 0.000 0.285 102 S C -0.791 174.031 174.600 0.369 0.000 1.138 102 S CA -0.735 57.735 58.200 0.450 0.000 0.855 102 S CB 1.720 65.258 63.200 0.564 0.000 1.136 102 S HN 0.136 nan 8.310 nan 0.000 0.484 103 I N 1.245 121.999 120.570 0.307 0.000 2.354 103 I HA 0.526 4.697 4.170 0.001 0.000 0.292 103 I C 0.564 176.684 176.117 0.005 0.000 0.989 103 I CA -0.531 60.870 61.300 0.169 0.000 1.188 103 I CB 1.605 39.745 38.000 0.232 0.000 1.342 103 I HN 0.928 nan 8.210 nan 0.000 0.457 104 G N 7.754 116.280 108.800 -0.456 0.000 2.347 104 G HA2 0.607 4.567 3.960 0.001 0.000 0.314 104 G HA3 0.607 4.567 3.960 0.001 0.000 0.314 104 G C -0.504 174.307 174.900 -0.148 0.000 1.126 104 G CA -0.421 44.297 45.100 -0.637 0.000 0.929 104 G HN 0.647 nan 8.290 nan 0.000 0.441 105 I N 0.143 120.706 120.570 -0.011 0.000 2.412 105 I HA 0.806 4.976 4.170 0.001 0.000 0.296 105 I C -0.365 175.711 176.117 -0.069 0.000 0.987 105 I CA -0.768 60.526 61.300 -0.010 0.000 1.180 105 I CB 2.470 40.463 38.000 -0.013 0.000 1.340 105 I HN 0.299 nan 8.210 nan 0.000 0.455 106 S N 5.166 120.714 115.700 -0.254 0.000 2.532 106 S HA 0.626 5.097 4.470 0.001 0.000 0.299 106 S C -0.862 173.602 174.600 -0.227 0.000 1.105 106 S CA -0.521 57.492 58.200 -0.312 0.000 1.018 106 S CB 0.796 63.352 63.200 -1.073 0.000 1.021 106 S HN 0.482 nan 8.310 nan 0.000 0.483 107 F N 3.716 123.649 119.950 -0.028 0.000 2.427 107 F HA 0.365 4.893 4.527 0.001 0.000 0.352 107 F C 0.957 176.840 175.800 0.137 0.000 1.100 107 F CA -0.362 57.679 58.000 0.067 0.000 1.191 107 F CB 0.808 39.845 39.000 0.062 0.000 1.128 107 F HN 0.326 nan 8.300 nan 0.000 0.533 108 M N 3.930 123.657 119.600 0.212 0.000 2.266 108 M HA 0.429 4.909 4.480 0.001 0.000 0.340 108 M C 0.434 176.844 176.300 0.183 0.000 1.486 108 M CA 0.239 55.594 55.300 0.092 0.000 1.209 108 M CB -0.157 32.406 32.600 -0.062 0.000 1.714 108 M HN 0.863 nan 8.290 nan 0.000 0.459 109 G N 2.377 111.202 108.800 0.042 0.000 2.362 109 G HA2 -0.020 3.940 3.960 0.001 0.000 0.288 109 G HA3 -0.020 3.940 3.960 0.001 0.000 0.288 109 G C -2.096 172.515 174.900 -0.482 0.000 1.305 109 G CA -0.932 44.036 45.100 -0.219 0.000 0.910 109 G HN 0.564 nan 8.290 nan 0.000 0.518 110 N N -0.473 117.810 118.700 -0.694 0.000 2.531 110 N HA 0.499 5.239 4.740 0.001 0.000 0.268 110 N C -0.931 174.306 175.510 -0.455 0.000 1.023 110 N CA -0.745 52.021 53.050 -0.475 0.000 0.896 110 N CB 0.885 39.191 38.487 -0.301 0.000 1.233 110 N HN 0.445 nan 8.380 nan 0.000 0.512 111 Y N 2.588 123.104 120.300 0.359 0.000 2.746 111 Y HA 0.201 4.752 4.550 0.000 0.000 0.312 111 Y C 1.549 177.484 175.900 0.059 0.000 1.117 111 Y CA -0.425 57.747 58.100 0.120 0.000 1.324 111 Y CB 0.202 38.662 38.460 0.000 0.000 1.173 111 Y HN 0.487 nan 8.280 nan 0.000 0.529 112 M N 1.510 121.195 119.600 0.141 0.000 2.067 112 M HA -0.170 4.310 4.480 0.001 0.000 0.260 112 M C 0.199 176.527 176.300 0.047 0.000 1.069 112 M CA 1.940 57.289 55.300 0.081 0.000 1.117 112 M CB -0.375 32.272 32.600 0.077 0.000 1.334 112 M HN 0.428 nan 8.290 nan 0.000 0.407 113 N N -0.886 117.836 118.700 0.037 0.000 2.646 113 N HA 0.381 5.122 4.740 0.001 0.000 0.303 113 N C -0.784 174.745 175.510 0.031 0.000 1.921 113 N CA -0.415 52.652 53.050 0.027 0.000 0.872 113 N CB 0.626 39.121 38.487 0.013 0.000 1.327 113 N HN 0.166 nan 8.380 nan 0.000 0.492 114 R N -0.004 120.535 120.500 0.065 0.000 2.594 114 R HA 0.523 4.864 4.340 0.001 0.000 0.265 114 R C -2.065 174.350 176.300 0.192 0.000 1.070 114 R CA -0.789 55.363 56.100 0.087 0.000 0.909 114 R CB 2.193 32.521 30.300 0.046 0.000 1.243 114 R HN 0.088 nan 8.270 nan 0.000 0.455 115 V N 4.620 124.610 119.914 0.127 0.000 2.547 115 V HA 0.626 4.746 4.120 0.001 0.000 0.299 115 V C -2.273 173.838 176.094 0.028 0.000 1.040 115 V CA -2.356 59.976 62.300 0.053 0.000 0.913 115 V CB 2.051 33.863 31.823 -0.019 0.000 0.992 115 V HN 0.701 nan 8.190 nan 0.000 0.449 116 P HA 0.362 nan 4.420 nan 0.000 0.274 116 P C -2.766 174.487 177.300 -0.078 0.000 1.231 116 P CA -1.426 61.539 63.100 -0.226 0.000 0.790 116 P CB 0.009 31.351 31.700 -0.597 0.000 0.951 117 P HA 0.178 nan 4.420 nan 0.000 0.274 117 P C -2.093 175.224 177.300 0.028 0.000 1.231 117 P CA -1.648 61.460 63.100 0.012 0.000 0.790 117 P CB -0.136 31.580 31.700 0.027 0.000 0.951 118 P HA -0.193 nan 4.420 nan 0.000 0.216 118 P C 1.609 178.939 177.300 0.050 0.000 1.154 118 P CA 1.891 65.013 63.100 0.037 0.000 0.865 118 P CB -0.229 31.485 31.700 0.023 0.000 0.789 119 R N -0.394 120.133 120.500 0.045 0.000 2.152 119 R HA 0.006 4.346 4.340 0.001 0.000 0.232 119 R C 2.041 178.382 176.300 0.069 0.000 1.117 119 R CA 1.556 57.683 56.100 0.045 0.000 0.981 119 R CB -1.331 28.990 30.300 0.035 0.000 0.870 119 R HN 0.059 nan 8.270 nan 0.000 0.451 120 A N 1.903 124.787 122.820 0.106 0.000 1.898 120 A HA 0.001 4.322 4.320 0.001 0.000 0.216 120 A C 2.269 180.013 177.584 0.267 0.000 1.181 120 A CA 0.895 53.038 52.037 0.176 0.000 0.620 120 A CB -0.379 18.770 19.000 0.248 0.000 0.819 120 A HN 0.279 nan 8.150 nan 0.000 0.442 121 L N -1.242 120.134 121.223 0.255 0.000 2.093 121 L HA -0.120 4.220 4.340 0.001 0.000 0.208 121 L C 2.756 179.725 176.870 0.165 0.000 1.085 121 L CA 1.570 56.605 54.840 0.325 0.000 0.755 121 L CB -0.353 41.861 42.059 0.259 0.000 0.904 121 L HN 0.389 nan 8.230 nan 0.000 0.435 122 R N -0.072 120.473 120.500 0.075 0.000 2.092 122 R HA -0.141 4.199 4.340 0.001 0.000 0.231 122 R C 2.315 178.599 176.300 -0.027 0.000 1.119 122 R CA 1.236 57.335 56.100 -0.003 0.000 0.970 122 R CB -0.176 30.124 30.300 0.001 0.000 0.864 122 R HN 0.356 nan 8.270 nan 0.000 0.440 123 A N 0.458 123.275 122.820 -0.006 0.000 1.898 123 A HA -0.070 4.250 4.320 0.001 0.000 0.216 123 A C 2.290 179.819 177.584 -0.092 0.000 1.181 123 A CA 1.536 53.543 52.037 -0.051 0.000 0.620 123 A CB -0.691 18.281 19.000 -0.046 0.000 0.819 123 A HN 0.487 nan 8.150 nan 0.000 0.442 124 A N -0.750 122.037 122.820 -0.056 0.000 1.877 124 A HA -0.205 4.115 4.320 0.001 0.000 0.216 124 A C 2.144 179.663 177.584 -0.108 0.000 1.186 124 A CA 1.720 53.720 52.037 -0.062 0.000 0.620 124 A CB -0.608 18.489 19.000 0.163 0.000 0.822 124 A HN 0.616 nan 8.150 nan 0.000 0.443 125 Q N -0.851 118.836 119.800 -0.189 0.000 2.084 125 Q HA -0.207 4.134 4.340 0.001 0.000 0.202 125 Q C 2.148 178.039 176.000 -0.182 0.000 0.978 125 Q CA 1.567 57.184 55.803 -0.309 0.000 0.844 125 Q CB -0.231 28.250 28.738 -0.429 0.000 0.898 125 Q HN 0.757 nan 8.270 nan 0.000 0.426 126 N N 0.744 119.362 118.700 -0.137 0.000 2.120 126 N HA -0.189 4.551 4.740 0.001 0.000 0.188 126 N C 1.610 177.056 175.510 -0.107 0.000 1.024 126 N CA 0.887 53.873 53.050 -0.106 0.000 0.852 126 N CB -0.227 38.210 38.487 -0.084 0.000 1.003 126 N HN 0.209 nan 8.380 nan 0.000 0.424 127 L N 0.264 121.408 121.223 -0.132 0.000 2.079 127 L HA -0.052 4.289 4.340 0.001 0.000 0.210 127 L C 1.977 178.812 176.870 -0.058 0.000 1.081 127 L CA 1.474 56.222 54.840 -0.153 0.000 0.752 127 L CB -0.383 41.490 42.059 -0.310 0.000 0.896 127 L HN 0.274 nan 8.230 nan 0.000 0.433 128 L N -0.816 120.342 121.223 -0.109 0.000 2.072 128 L HA -0.086 4.254 4.340 0.001 0.000 0.205 128 L C 2.760 179.501 176.870 -0.214 0.000 1.079 128 L CA 0.954 55.691 54.840 -0.173 0.000 0.752 128 L CB -1.095 40.801 42.059 -0.270 0.000 0.906 128 L HN 0.351 nan 8.230 nan 0.000 0.436 129 A N -0.294 122.442 122.820 -0.141 0.000 1.940 129 A HA -0.309 4.011 4.320 0.001 0.000 0.219 129 A C 2.524 180.033 177.584 -0.125 0.000 1.176 129 A CA 1.978 53.952 52.037 -0.106 0.000 0.631 129 A CB -1.288 17.667 19.000 -0.074 0.000 0.814 129 A HN 0.645 nan 8.150 nan 0.000 0.446 130 c N -0.412 118.121 118.600 -0.111 0.000 2.435 130 c HA 0.097 4.668 4.570 0.001 0.000 0.279 130 c C 2.834 176.757 174.090 -0.277 0.000 1.321 130 c CA 1.012 57.268 56.329 -0.120 0.000 1.752 130 c CB -1.671 40.818 42.510 -0.034 0.000 1.959 130 c HN 0.585 nan 8.230 nan 0.000 0.500 131 G N 0.560 109.136 108.800 -0.374 0.000 2.440 131 G HA2 -0.185 3.775 3.960 0.001 0.000 0.218 131 G HA3 -0.185 3.775 3.960 0.001 0.000 0.218 131 G C 1.801 176.335 174.900 -0.610 0.000 1.154 131 G CA 1.685 46.245 45.100 -0.900 0.000 0.767 131 G HN 1.002 nan 8.290 nan 0.000 0.552 132 V N -1.117 118.585 119.914 -0.354 0.000 2.719 132 V HA 0.341 4.461 4.120 0.001 0.000 0.252 132 V C 2.801 178.785 176.094 -0.182 0.000 1.065 132 V CA 1.593 63.763 62.300 -0.217 0.000 1.086 132 V CB -0.437 31.336 31.823 -0.084 0.000 0.700 132 V HN 0.381 nan 8.190 nan 0.000 0.467 133 A N 0.798 123.505 122.820 -0.188 0.000 1.902 133 A HA -0.028 4.292 4.320 0.001 0.000 0.217 133 A C 2.201 179.683 177.584 -0.170 0.000 1.181 133 A CA 2.170 54.120 52.037 -0.144 0.000 0.623 133 A CB -0.694 18.233 19.000 -0.122 0.000 0.818 133 A HN 0.592 nan 8.150 nan 0.000 0.443 134 L N -1.542 119.523 121.223 -0.263 0.000 2.291 134 L HA 0.073 4.413 4.340 0.001 0.000 0.214 134 L C 1.820 178.549 176.870 -0.235 0.000 1.120 134 L CA 0.738 55.414 54.840 -0.273 0.000 0.799 134 L CB -0.272 41.517 42.059 -0.450 0.000 0.925 134 L HN 0.633 nan 8.230 nan 0.000 0.446 135 G N -1.092 107.566 108.800 -0.237 0.000 2.141 135 G HA2 -0.307 3.653 3.960 0.001 0.000 0.242 135 G HA3 -0.307 3.653 3.960 0.001 0.000 0.242 135 G C 0.914 175.704 174.900 -0.183 0.000 0.982 135 G CA 0.426 45.427 45.100 -0.166 0.000 0.662 135 G HN 0.424 nan 8.290 nan 0.000 0.527 136 A N -0.891 121.735 122.820 -0.324 0.000 1.970 136 A HA 0.639 4.960 4.320 0.001 0.000 0.216 136 A C 1.207 178.695 177.584 -0.160 0.000 1.170 136 A CA 1.149 53.018 52.037 -0.280 0.000 0.645 136 A CB 0.114 18.744 19.000 -0.616 0.000 0.816 136 A HN 0.713 nan 8.150 nan 0.000 0.447 137 L N -0.079 121.004 121.223 -0.232 0.000 2.334 137 L HA 0.401 4.742 4.340 0.001 0.000 0.273 137 L C 0.002 176.843 176.870 -0.050 0.000 1.013 137 L CA -1.020 53.749 54.840 -0.118 0.000 0.816 137 L CB 1.581 43.491 42.059 -0.248 0.000 1.278 137 L HN 0.204 nan 8.230 nan 0.000 0.431 138 R N 0.404 120.926 120.500 0.036 0.000 2.590 138 R HA 0.032 4.372 4.340 0.001 0.000 0.274 138 R C 1.258 177.649 176.300 0.153 0.000 1.061 138 R CA 0.220 56.361 56.100 0.069 0.000 1.081 138 R CB 0.791 31.129 30.300 0.064 0.000 0.984 138 R HN 0.834 nan 8.270 nan 0.000 0.448 139 S N 1.549 117.315 115.700 0.109 0.000 2.400 139 S HA -0.173 4.297 4.470 0.001 0.000 0.232 139 S C 1.043 175.766 174.600 0.206 0.000 1.025 139 S CA 1.277 59.563 58.200 0.143 0.000 0.993 139 S CB -0.221 63.025 63.200 0.076 0.000 0.808 139 S HN 0.776 nan 8.310 nan 0.000 0.478 140 N N 1.476 120.262 118.700 0.142 0.000 2.558 140 N HA 0.108 4.848 4.740 0.001 0.000 0.281 140 N C -0.162 175.409 175.510 0.101 0.000 1.219 140 N CA -0.887 52.224 53.050 0.102 0.000 0.942 140 N CB -1.148 37.359 38.487 0.032 0.000 1.241 140 N HN 0.707 nan 8.380 nan 0.000 0.511 141 Y N -0.329 120.043 120.300 0.120 0.000 2.385 141 Y HA 0.402 4.953 4.550 0.001 0.000 0.346 141 Y C -0.195 175.816 175.900 0.185 0.000 1.270 141 Y CA -0.786 57.354 58.100 0.066 0.000 1.472 141 Y CB 0.511 38.973 38.460 0.005 0.000 1.354 141 Y HN 0.036 nan 8.280 nan 0.000 0.611 142 E N 1.338 121.705 120.200 0.279 0.000 2.218 142 E HA 0.438 4.789 4.350 0.001 0.000 0.263 142 E C -1.437 175.409 176.600 0.409 0.000 0.879 142 E CA -1.001 55.558 56.400 0.265 0.000 0.762 142 E CB 2.337 32.199 29.700 0.270 0.000 1.166 142 E HN 0.533 nan 8.360 nan 0.000 0.415 143 V N 3.817 123.965 119.914 0.390 0.000 2.583 143 V HA 0.225 4.345 4.120 0.001 0.000 0.287 143 V C 0.175 176.420 176.094 0.251 0.000 1.051 143 V CA -0.092 62.461 62.300 0.421 0.000 1.010 143 V CB 0.646 32.809 31.823 0.566 0.000 0.988 143 V HN 0.565 nan 8.190 nan 0.000 0.478 144 K N 2.551 123.086 120.400 0.225 0.000 2.395 144 K HA 0.621 4.941 4.320 0.001 0.000 0.247 144 K C 0.091 176.837 176.600 0.242 0.000 0.973 144 K CA -0.686 55.674 56.287 0.123 0.000 0.828 144 K CB 2.453 34.895 32.500 -0.096 0.000 1.272 144 K HN 0.807 nan 8.250 nan 0.000 0.439 145 G N -0.323 108.690 108.800 0.355 0.000 2.476 145 G HA2 0.031 3.991 3.960 0.001 0.000 0.269 145 G HA3 0.031 3.991 3.960 0.001 0.000 0.269 145 G C 0.492 175.515 174.900 0.205 0.000 1.195 145 G CA -0.119 45.191 45.100 0.350 0.000 0.843 145 G HN 0.876 nan 8.290 nan 0.000 0.545 146 H N 1.039 120.150 119.070 0.068 0.000 2.387 146 H HA -0.162 4.394 4.556 0.001 0.000 0.299 146 H C 2.625 177.919 175.328 -0.055 0.000 1.099 146 H CA 1.522 57.583 56.048 0.022 0.000 1.315 146 H CB 0.296 30.110 29.762 0.087 0.000 1.380 146 H HN 0.625 nan 8.280 nan 0.000 0.513 147 R N 0.258 120.715 120.500 -0.072 0.000 2.193 147 R HA -0.093 4.247 4.340 0.001 0.000 0.229 147 R C 1.045 177.263 176.300 -0.137 0.000 1.110 147 R CA 1.590 57.563 56.100 -0.213 0.000 0.988 147 R CB -0.085 29.980 30.300 -0.392 0.000 0.871 147 R HN 0.322 nan 8.270 nan 0.000 0.458 148 D N 0.468 120.837 120.400 -0.051 0.000 2.312 148 D HA -0.034 4.606 4.640 0.001 0.000 0.211 148 D C 1.591 177.818 176.300 -0.123 0.000 0.964 148 D CA 0.780 54.760 54.000 -0.032 0.000 0.877 148 D CB 0.400 41.227 40.800 0.046 0.000 0.924 148 D HN 0.148 nan 8.370 nan 0.000 0.515 149 V N -0.454 119.345 119.914 -0.191 0.000 3.455 149 V HA 0.080 4.200 4.120 0.001 0.000 0.250 149 V C 0.317 176.349 176.094 -0.102 0.000 1.230 149 V CA 0.317 62.407 62.300 -0.350 0.000 1.105 149 V CB 0.674 32.019 31.823 -0.797 0.000 0.850 149 V HN 0.203 nan 8.190 nan 0.000 0.461 150 Q N 0.652 120.423 119.800 -0.048 0.000 2.435 150 Q HA 0.400 4.740 4.340 0.001 0.000 0.282 150 Q C -3.114 172.826 176.000 -0.100 0.000 1.020 150 Q CA -1.906 53.887 55.803 -0.017 0.000 0.820 150 Q CB 2.467 31.241 28.738 0.061 0.000 1.436 150 Q HN 0.041 nan 8.270 nan 0.000 0.395 151 P HA 0.065 nan 4.420 nan 0.000 0.271 151 P C -0.894 176.329 177.300 -0.128 0.000 1.380 151 P CA 0.520 63.567 63.100 -0.089 0.000 0.992 151 P CB 0.466 32.140 31.700 -0.044 0.000 1.230 152 T N 2.011 116.448 114.554 -0.195 0.000 2.802 152 T HA 0.321 4.671 4.350 0.001 0.000 0.311 152 T C 0.772 175.348 174.700 -0.205 0.000 1.405 152 T CA -0.565 61.408 62.100 -0.212 0.000 1.016 152 T CB 0.770 69.397 68.868 -0.403 0.000 1.352 152 T HN 0.023 nan 8.240 nan 0.000 0.498 153 L N 1.652 122.796 121.223 -0.132 0.000 2.446 153 L HA 0.300 4.641 4.340 0.001 0.000 0.219 153 L C 1.583 178.339 176.870 -0.190 0.000 1.116 153 L CA 0.119 54.876 54.840 -0.137 0.000 0.844 153 L CB -0.004 42.026 42.059 -0.049 0.000 0.970 153 L HN 0.578 nan 8.230 nan 0.000 0.457 154 S N 1.670 117.296 115.700 -0.124 0.000 2.563 154 S HA 0.038 4.508 4.470 0.001 0.000 0.294 154 S C -1.585 172.929 174.600 -0.143 0.000 1.279 154 S CA -0.919 57.202 58.200 -0.132 0.000 1.069 154 S CB 0.529 63.893 63.200 0.274 0.000 0.828 154 S HN 0.040 nan 8.310 nan 0.000 0.497 155 P HA 0.281 nan 4.420 nan 0.000 0.258 155 P C 0.351 177.205 177.300 -0.743 0.000 1.416 155 P CA 0.221 63.102 63.100 -0.365 0.000 0.927 155 P CB -0.555 31.114 31.700 -0.051 0.000 1.444 156 G N 1.042 109.475 108.800 -0.611 0.000 2.785 156 G HA2 -0.170 3.790 3.960 0.001 0.000 0.686 156 G HA3 -0.170 3.790 3.960 0.001 0.000 0.686 156 G C 0.107 174.958 174.900 -0.081 0.000 1.155 156 G CA -0.457 44.475 45.100 -0.280 0.000 0.760 156 G HN -0.001 nan 8.290 nan 0.000 0.624 157 D N 0.813 121.197 120.400 -0.027 0.000 2.104 157 D HA -0.109 4.532 4.640 0.001 0.000 0.194 157 D C 2.584 178.893 176.300 0.015 0.000 0.994 157 D CA 1.206 55.211 54.000 0.009 0.000 0.830 157 D CB 0.062 40.864 40.800 0.003 0.000 0.959 157 D HN 0.389 nan 8.370 nan 0.000 0.452 158 R N 0.320 120.823 120.500 0.006 0.000 2.081 158 R HA -0.078 4.263 4.340 0.001 0.000 0.235 158 R C 2.307 178.541 176.300 -0.111 0.000 1.131 158 R CA 0.351 56.435 56.100 -0.027 0.000 0.960 158 R CB -1.107 29.200 30.300 0.012 0.000 0.856 158 R HN 0.255 nan 8.270 nan 0.000 0.436 159 L N -0.221 120.921 121.223 -0.135 0.000 2.072 159 L HA -0.099 4.241 4.340 0.001 0.000 0.205 159 L C 2.190 178.867 176.870 -0.321 0.000 1.079 159 L CA 1.517 56.161 54.840 -0.325 0.000 0.752 159 L CB -0.828 40.967 42.059 -0.440 0.000 0.906 159 L HN 0.099 nan 8.230 nan 0.000 0.436 160 Y N 0.684 120.800 120.300 -0.307 0.000 2.165 160 Y HA -0.274 4.277 4.550 0.000 0.000 0.286 160 Y C 2.555 178.249 175.900 -0.342 0.000 1.155 160 Y CA 2.252 60.168 58.100 -0.307 0.000 1.164 160 Y CB -0.220 38.113 38.460 -0.212 0.000 0.978 160 Y HN 0.388 nan 8.280 nan 0.000 0.513 161 E N -0.143 119.895 120.200 -0.270 0.000 2.160 161 E HA -0.225 4.126 4.350 0.001 0.000 0.195 161 E C 2.117 178.482 176.600 -0.392 0.000 0.991 161 E CA 1.613 57.829 56.400 -0.306 0.000 0.810 161 E CB -0.257 29.356 29.700 -0.144 0.000 0.742 161 E HN 0.596 nan 8.360 nan 0.000 0.466 162 I N 0.712 121.037 120.570 -0.408 0.000 2.400 162 I HA -0.194 3.976 4.170 0.001 0.000 0.248 162 I C 2.355 178.080 176.117 -0.653 0.000 1.109 162 I CA 0.521 61.582 61.300 -0.398 0.000 1.425 162 I CB -0.094 37.710 38.000 -0.327 0.000 1.094 162 I HN 0.166 nan 8.210 nan 0.000 0.425 163 I N -1.646 118.341 120.570 -0.973 0.000 3.001 163 I HA -0.165 4.006 4.170 0.001 0.000 0.268 163 I C 2.039 177.543 176.117 -1.022 0.000 1.267 163 I CA 1.092 61.529 61.300 -1.437 0.000 1.472 163 I CB -0.537 36.717 38.000 -1.244 0.000 1.089 163 I HN 0.244 nan 8.210 nan 0.000 0.468 164 Q N 1.474 120.645 119.800 -1.048 0.000 2.224 164 Q HA -0.116 4.225 4.340 0.001 0.000 0.203 164 Q C 2.142 177.896 176.000 -0.410 0.000 0.970 164 Q CA 1.963 57.108 55.803 -1.098 0.000 0.865 164 Q CB -0.133 28.052 28.738 -0.922 0.000 0.922 164 Q HN 0.773 nan 8.270 nan 0.000 0.445 165 T N -2.715 111.684 114.554 -0.259 0.000 3.160 165 T HA -0.052 4.299 4.350 0.001 0.000 0.257 165 T C 0.030 174.853 174.700 0.206 0.000 1.147 165 T CA -0.317 61.774 62.100 -0.015 0.000 1.064 165 T CB -0.038 68.835 68.868 0.008 0.000 0.949 165 T HN 0.077 nan 8.240 nan 0.000 0.526 166 W N 2.274 123.549 121.300 -0.041 0.000 2.238 166 W HA 0.548 5.209 4.660 0.000 0.000 0.321 166 W C 1.812 178.385 176.519 0.089 0.000 1.293 166 W CA -1.690 55.684 57.345 0.049 0.000 1.204 166 W CB 0.911 30.430 29.460 0.099 0.000 1.167 166 W HN 0.144 nan 8.180 nan 0.000 0.553 167 S N 1.915 117.766 115.700 0.252 0.000 2.423 167 S HA -0.287 4.183 4.470 0.001 0.000 0.238 167 S C 1.167 175.770 174.600 0.005 0.000 1.028 167 S CA 1.927 60.184 58.200 0.096 0.000 1.000 167 S CB -0.239 62.984 63.200 0.038 0.000 0.797 167 S HN 0.533 nan 8.310 nan 0.000 0.487 168 H N -1.570 117.553 119.070 0.087 0.000 2.594 168 H HA 0.314 4.870 4.556 0.001 0.000 0.279 168 H C -0.487 174.901 175.328 0.100 0.000 1.042 168 H CA -0.378 55.642 56.048 -0.047 0.000 1.177 168 H CB 0.065 29.594 29.762 -0.387 0.000 1.524 168 H HN 0.462 nan 8.280 nan 0.000 0.537 169 Y N 2.254 122.668 120.300 0.189 0.000 2.544 169 Y HA 0.198 4.748 4.550 0.000 0.000 0.330 169 Y C -0.267 175.683 175.900 0.083 0.000 1.136 169 Y CA -0.326 57.857 58.100 0.139 0.000 1.417 169 Y CB 0.301 38.806 38.460 0.075 0.000 1.229 169 Y HN -0.035 nan 8.280 nan 0.000 0.532 170 R N 5.412 125.565 120.500 -0.580 0.000 2.476 170 R HA 0.539 4.880 4.340 0.001 0.000 0.305 170 R C 0.064 176.043 176.300 -0.534 0.000 0.965 170 R CA -0.289 55.585 56.100 -0.377 0.000 0.867 170 R CB 1.199 31.443 30.300 -0.094 0.000 1.176 170 R HN 1.000 nan 8.270 nan 0.000 0.447 171 A N 0.000 122.627 122.820 -0.322 0.000 2.254 171 A HA 0.000 4.320 4.320 0.001 0.000 0.244 171 A CA 0.000 51.962 52.037 -0.125 0.000 0.836 171 A CB 0.000 18.989 19.000 -0.019 0.000 0.831 171 A HN 0.000 nan 8.150 nan 0.000 0.486