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 2wjg_1_A DATA FIRST_RESID -3 DATA SEQUENCE GGSHMKSYEI ALIGNPNVGK STIFNALTGE NVYIGNWPGV TVEKKEGEFE DATA SEQUENCE YNGEKFKVVD LPGVYSLTAN SIDEIIARDY IINEKPDLVV NIVDATALER DATA SEQUENCE NLYLTLQLME MGANLLLALN KMDLAKSLGI EIDVDKLEKI LGVKVVPLSA DATA SEQUENCE AKKMGIEELK KAISIAVKDK 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 -3 G HA2 0.000 nan 3.960 nan 0.000 0.244 -3 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 -3 G C 0.000 174.902 174.900 0.004 0.000 0.946 -3 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 -2 G N -1.258 107.548 108.800 0.010 0.000 2.352 -2 G HA2 0.491 4.451 3.960 0.001 0.000 0.324 -2 G HA3 0.491 4.451 3.960 0.001 0.000 0.324 -2 G C -0.036 174.880 174.900 0.026 0.000 1.249 -2 G CA 0.571 45.679 45.100 0.012 0.000 1.053 -2 G HN 2.254 nan 8.290 nan 0.000 0.492 -1 S N -0.769 114.943 115.700 0.021 0.000 2.565 -1 S HA 0.695 5.166 4.470 0.001 0.000 0.290 -1 S C -0.380 174.251 174.600 0.052 0.000 1.150 -1 S CA 0.152 58.364 58.200 0.021 0.000 1.058 -1 S CB 1.565 64.754 63.200 -0.018 0.000 1.032 -1 S HN 1.985 nan 8.310 nan 0.000 0.510 0 H N 0.839 119.885 119.070 -0.039 0.000 2.792 0 H HA 0.604 5.161 4.556 0.000 0.000 0.298 0 H C -0.715 174.574 175.328 -0.064 0.000 1.042 0 H CA -0.802 55.214 56.048 -0.053 0.000 1.300 0 H CB 0.487 30.216 29.762 -0.055 0.000 1.431 0 H HN 0.661 nan 8.280 nan 0.000 0.496 1 M N 4.233 123.702 119.600 -0.219 0.000 2.188 1 M HA 0.175 4.655 4.480 0.001 0.000 0.354 1 M C 0.142 176.296 176.300 -0.244 0.000 1.342 1 M CA -0.380 54.763 55.300 -0.262 0.000 1.117 1 M CB 0.351 32.861 32.600 -0.149 0.000 1.670 1 M HN 0.750 nan 8.290 nan 0.000 0.466 2 K N 2.796 123.020 120.400 -0.294 0.000 2.436 2 K HA 0.135 4.456 4.320 0.001 0.000 0.275 2 K C -0.905 175.442 176.600 -0.421 0.000 0.999 2 K CA 0.137 56.255 56.287 -0.282 0.000 0.980 2 K CB 0.650 32.996 32.500 -0.256 0.000 0.919 2 K HN 0.688 nan 8.250 nan 0.000 0.484 3 S N 2.087 117.456 115.700 -0.551 0.000 2.542 3 S HA 0.597 5.067 4.470 0.001 0.000 0.293 3 S C -1.795 172.337 174.600 -0.779 0.000 1.089 3 S CA -0.637 57.243 58.200 -0.533 0.000 0.961 3 S CB 0.454 63.486 63.200 -0.280 0.000 1.062 3 S HN 0.496 nan 8.310 nan 0.000 0.483 4 Y N 0.568 120.653 120.300 -0.358 0.000 2.609 4 Y HA 0.552 5.103 4.550 0.001 0.000 0.342 4 Y C -0.031 175.808 175.900 -0.103 0.000 1.058 4 Y CA -0.910 57.045 58.100 -0.241 0.000 1.055 4 Y CB 1.449 39.708 38.460 -0.335 0.000 1.292 4 Y HN 0.414 nan 8.280 nan 0.000 0.476 5 E N 3.005 123.321 120.200 0.193 0.000 2.185 5 E HA 0.429 4.780 4.350 0.001 0.000 0.261 5 E C -1.300 175.443 176.600 0.238 0.000 0.879 5 E CA -0.431 56.082 56.400 0.188 0.000 0.756 5 E CB 1.993 31.790 29.700 0.162 0.000 1.152 5 E HN 0.679 nan 8.360 nan 0.000 0.416 6 I N -0.627 120.096 120.570 0.255 0.000 2.785 6 I HA 0.885 5.056 4.170 0.001 0.000 0.302 6 I C -0.908 175.352 176.117 0.238 0.000 1.069 6 I CA -0.963 60.486 61.300 0.248 0.000 1.045 6 I CB 2.287 40.438 38.000 0.252 0.000 1.236 6 I HN 0.380 nan 8.210 nan 0.000 0.429 7 A N 6.218 129.164 122.820 0.210 0.000 2.365 7 A HA 0.827 5.147 4.320 0.001 0.000 0.318 7 A C -0.954 176.698 177.584 0.114 0.000 1.091 7 A CA -0.756 51.367 52.037 0.144 0.000 0.763 7 A CB 1.396 20.492 19.000 0.161 0.000 1.248 7 A HN 0.758 nan 8.150 nan 0.000 0.442 8 L N 2.525 123.801 121.223 0.088 0.000 2.307 8 L HA 0.689 5.029 4.340 0.001 0.000 0.284 8 L C -0.451 176.438 176.870 0.033 0.000 1.023 8 L CA -0.334 54.551 54.840 0.075 0.000 0.810 8 L CB 1.403 43.525 42.059 0.105 0.000 1.231 8 L HN 0.720 nan 8.230 nan 0.000 0.423 9 I N 1.442 122.027 120.570 0.024 0.000 2.722 9 I HA 0.853 5.023 4.170 0.001 0.000 0.295 9 I C -0.487 175.624 176.117 -0.010 0.000 1.161 9 I CA -0.077 61.224 61.300 0.001 0.000 1.032 9 I CB 2.317 40.323 38.000 0.010 0.000 1.244 9 I HN 0.697 nan 8.210 nan 0.000 0.421 10 G N 4.483 113.259 108.800 -0.039 0.000 2.488 10 G HA2 0.211 4.172 3.960 0.001 0.000 0.301 10 G HA3 0.211 4.172 3.960 0.001 0.000 0.301 10 G C -1.698 173.125 174.900 -0.130 0.000 1.339 10 G CA -0.978 44.088 45.100 -0.056 0.000 0.803 10 G HN 0.683 nan 8.290 nan 0.000 0.482 11 N N 0.855 119.452 118.700 -0.172 0.000 2.305 11 N HA 0.221 4.961 4.740 0.001 0.000 0.232 11 N C -2.440 172.888 175.510 -0.305 0.000 1.274 11 N CA -0.586 52.236 53.050 -0.380 0.000 0.870 11 N CB 0.535 38.843 38.487 -0.298 0.000 1.105 11 N HN 0.144 nan 8.380 nan 0.000 0.436 12 P HA 0.044 nan 4.420 nan 0.000 0.272 12 P C -0.142 177.097 177.300 -0.101 0.000 1.223 12 P CA 0.313 63.295 63.100 -0.196 0.000 0.784 12 P CB 0.365 31.966 31.700 -0.165 0.000 0.923 13 N N 0.022 118.689 118.700 -0.054 0.000 2.776 13 N HA -0.147 4.593 4.740 0.001 0.000 0.250 13 N C 0.318 175.818 175.510 -0.018 0.000 1.112 13 N CA 1.010 54.047 53.050 -0.022 0.000 0.733 13 N CB -1.449 37.039 38.487 0.001 0.000 1.097 13 N HN 0.187 nan 8.380 nan 0.000 0.558 14 V N -4.373 115.523 119.914 -0.029 0.000 3.660 14 V HA 0.655 4.775 4.120 0.001 0.000 0.276 14 V C 1.585 177.672 176.094 -0.012 0.000 1.317 14 V CA 1.039 63.328 62.300 -0.018 0.000 1.097 14 V CB 0.469 32.278 31.823 -0.025 0.000 0.863 14 V HN 0.662 nan 8.190 nan 0.000 0.438 15 G N 0.675 109.469 108.800 -0.011 0.000 2.143 15 G HA2 -0.244 3.717 3.960 0.001 0.000 0.175 15 G HA3 -0.244 3.717 3.960 0.001 0.000 0.175 15 G C 0.621 175.525 174.900 0.007 0.000 1.004 15 G CA 0.351 45.449 45.100 -0.003 0.000 0.671 15 G HN 0.486 nan 8.290 nan 0.000 0.512 16 K N 0.521 120.922 120.400 0.003 0.000 2.026 16 K HA 0.040 4.360 4.320 0.001 0.000 0.208 16 K C 2.714 179.347 176.600 0.055 0.000 1.048 16 K CA 2.026 58.325 56.287 0.020 0.000 0.929 16 K CB -0.284 32.210 32.500 -0.009 0.000 0.713 16 K HN 0.264 nan 8.250 nan 0.000 0.439 17 S N -0.525 115.192 115.700 0.028 0.000 2.368 17 S HA -0.119 4.351 4.470 0.001 0.000 0.225 17 S C 1.729 176.392 174.600 0.105 0.000 1.030 17 S CA 1.807 60.038 58.200 0.051 0.000 0.999 17 S CB -0.337 62.865 63.200 0.003 0.000 0.844 17 S HN 0.442 nan 8.310 nan 0.000 0.459 18 T N 2.281 116.868 114.554 0.055 0.000 2.720 18 T HA -0.033 4.317 4.350 0.001 0.000 0.268 18 T C 1.697 176.419 174.700 0.035 0.000 1.037 18 T CA 1.438 63.560 62.100 0.038 0.000 1.144 18 T CB -0.350 68.525 68.868 0.012 0.000 0.864 18 T HN 0.359 nan 8.240 nan 0.000 0.444 19 I N 0.080 120.673 120.570 0.037 0.000 2.315 19 I HA -0.078 4.092 4.170 0.001 0.000 0.248 19 I C 2.106 178.242 176.117 0.031 0.000 1.117 19 I CA 1.093 62.398 61.300 0.008 0.000 1.404 19 I CB -0.345 37.656 38.000 0.001 0.000 1.071 19 I HN 0.156 nan 8.210 nan 0.000 0.419 20 F N 2.392 122.321 119.950 -0.035 0.000 2.069 20 F HA -0.278 4.250 4.527 0.001 0.000 0.298 20 F C 2.375 178.164 175.800 -0.018 0.000 1.113 20 F CA 1.842 59.833 58.000 -0.015 0.000 1.214 20 F CB -0.368 38.632 39.000 -0.001 0.000 0.978 20 F HN 0.078 nan 8.300 nan 0.000 0.474 21 N N 0.977 119.774 118.700 0.161 0.000 2.104 21 N HA -0.192 4.549 4.740 0.001 0.000 0.190 21 N C 2.004 177.460 175.510 -0.090 0.000 1.024 21 N CA 1.574 54.645 53.050 0.035 0.000 0.853 21 N CB -0.990 37.553 38.487 0.094 0.000 1.008 21 N HN 0.457 nan 8.380 nan 0.000 0.424 22 A N 1.123 123.891 122.820 -0.086 0.000 1.933 22 A HA -0.044 4.277 4.320 0.001 0.000 0.218 22 A C 2.386 179.842 177.584 -0.214 0.000 1.175 22 A CA 0.937 52.899 52.037 -0.124 0.000 0.628 22 A CB -0.639 18.295 19.000 -0.110 0.000 0.814 22 A HN 0.215 nan 8.150 nan 0.000 0.444 23 L N -0.680 120.366 121.223 -0.295 0.000 2.109 23 L HA -0.085 4.255 4.340 0.001 0.000 0.207 23 L C 2.730 179.396 176.870 -0.341 0.000 1.086 23 L CA 1.749 56.304 54.840 -0.474 0.000 0.760 23 L CB -0.371 41.365 42.059 -0.538 0.000 0.910 23 L HN 0.659 nan 8.230 nan 0.000 0.437 24 T N -4.940 109.428 114.554 -0.310 0.000 2.969 24 T HA 0.320 4.671 4.350 0.001 0.000 0.250 24 T C 1.482 176.110 174.700 -0.121 0.000 1.021 24 T CA 0.446 62.422 62.100 -0.207 0.000 1.003 24 T CB 0.576 69.147 68.868 -0.495 0.000 1.040 24 T HN 0.383 nan 8.240 nan 0.000 0.492 25 G N 2.212 110.937 108.800 -0.124 0.000 2.698 25 G HA2 -0.463 3.497 3.960 0.001 0.000 0.337 25 G HA3 -0.463 3.497 3.960 0.001 0.000 0.337 25 G C 0.732 175.626 174.900 -0.009 0.000 1.196 25 G CA 0.974 46.045 45.100 -0.048 0.000 0.965 25 G HN 0.593 nan 8.290 nan 0.000 0.550 26 E N 1.438 121.644 120.200 0.010 0.000 2.400 26 E HA 0.108 4.458 4.350 0.001 0.000 0.195 26 E C 0.741 177.368 176.600 0.046 0.000 1.012 26 E CA 0.287 56.705 56.400 0.030 0.000 0.875 26 E CB -0.008 29.708 29.700 0.027 0.000 0.859 26 E HN 0.607 nan 8.360 nan 0.000 0.498 27 N N 0.774 119.499 118.700 0.041 0.000 2.508 27 N HA 0.138 4.878 4.740 0.001 0.000 0.253 27 N C -1.324 174.238 175.510 0.087 0.000 1.145 27 N CA -0.182 52.904 53.050 0.060 0.000 0.973 27 N CB 1.621 40.141 38.487 0.055 0.000 1.305 27 N HN -0.126 nan 8.380 nan 0.000 0.506 28 V N 2.804 122.798 119.914 0.133 0.000 2.752 28 V HA 0.341 4.461 4.120 0.001 0.000 0.302 28 V C -1.864 174.364 176.094 0.224 0.000 1.133 28 V CA -0.831 61.599 62.300 0.216 0.000 0.919 28 V CB 1.414 33.389 31.823 0.253 0.000 1.026 28 V HN 0.536 nan 8.190 nan 0.000 0.429 29 Y N 7.082 127.446 120.300 0.107 0.000 2.341 29 Y HA 0.742 5.293 4.550 0.001 0.000 0.337 29 Y C -0.416 175.484 175.900 -0.001 0.000 1.014 29 Y CA -1.089 57.033 58.100 0.037 0.000 1.111 29 Y CB 1.503 39.969 38.460 0.010 0.000 1.194 29 Y HN 0.592 nan 8.280 nan 0.000 0.462 30 I N 6.777 126.863 120.570 -0.807 0.000 2.389 30 I HA 0.623 4.793 4.170 0.001 0.000 0.288 30 I C 0.253 175.802 176.117 -0.947 0.000 0.999 30 I CA -0.425 60.477 61.300 -0.664 0.000 1.129 30 I CB 1.231 39.026 38.000 -0.343 0.000 1.288 30 I HN 0.831 nan 8.210 nan 0.000 0.444 31 G N 5.666 114.071 108.800 -0.658 0.000 2.911 31 G HA2 0.404 4.365 3.960 0.001 0.000 0.299 31 G HA3 0.404 4.365 3.960 0.001 0.000 0.299 31 G C -1.296 173.464 174.900 -0.232 0.000 1.283 31 G CA -0.534 44.329 45.100 -0.394 0.000 0.805 31 G HN 0.461 nan 8.290 nan 0.000 0.548 32 N N -0.828 117.795 118.700 -0.129 0.000 2.404 32 N HA 0.372 5.113 4.740 0.001 0.000 0.297 32 N C -0.928 174.527 175.510 -0.091 0.000 1.163 32 N CA -0.398 52.609 53.050 -0.071 0.000 0.864 32 N CB 1.764 40.259 38.487 0.014 0.000 1.247 32 N HN 0.467 nan 8.380 nan 0.000 0.510 33 W N 1.108 122.412 121.300 0.007 0.000 2.137 33 W HA 0.218 4.880 4.660 0.002 0.000 0.344 33 W C -1.642 174.894 176.519 0.030 0.000 1.286 33 W CA -0.806 56.554 57.345 0.025 0.000 1.240 33 W CB -0.361 29.108 29.460 0.015 0.000 1.141 33 W HN 0.322 nan 8.180 nan 0.000 0.579 34 P HA 0.073 nan 4.420 nan 0.000 0.264 34 P C 0.565 177.950 177.300 0.142 0.000 1.193 34 P CA 1.118 64.323 63.100 0.174 0.000 0.763 34 P CB 0.378 32.178 31.700 0.166 0.000 0.810 35 G N 1.000 109.859 108.800 0.098 0.000 2.203 35 G HA2 -0.187 3.774 3.960 0.001 0.000 0.263 35 G HA3 -0.187 3.774 3.960 0.001 0.000 0.263 35 G C 0.010 174.954 174.900 0.074 0.000 1.012 35 G CA 0.243 45.387 45.100 0.074 0.000 0.749 35 G HN 0.623 nan 8.290 nan 0.000 0.512 36 V N -1.108 118.863 119.914 0.094 0.000 3.188 36 V HA 0.765 4.885 4.120 0.001 0.000 0.305 36 V C 1.103 177.249 176.094 0.087 0.000 1.232 36 V CA 0.355 62.708 62.300 0.088 0.000 1.043 36 V CB 2.235 34.121 31.823 0.106 0.000 1.068 36 V HN 0.800 nan 8.190 nan 0.000 0.439 37 T N -0.375 114.219 114.554 0.067 0.000 3.186 37 T HA 0.258 4.609 4.350 0.001 0.000 0.257 37 T C 0.055 174.795 174.700 0.067 0.000 1.029 37 T CA -0.098 62.034 62.100 0.053 0.000 0.916 37 T CB -0.256 68.630 68.868 0.031 0.000 1.041 37 T HN 0.329 nan 8.240 nan 0.000 0.562 38 V N 2.270 122.253 119.914 0.115 0.000 2.508 38 V HA 0.232 4.352 4.120 0.001 0.000 0.281 38 V C 0.675 176.898 176.094 0.215 0.000 1.041 38 V CA -0.955 61.440 62.300 0.158 0.000 1.016 38 V CB 0.761 32.688 31.823 0.173 0.000 0.984 38 V HN 0.567 nan 8.190 nan 0.000 0.478 39 E N 4.533 124.800 120.200 0.111 0.000 2.392 39 E HA 0.161 4.511 4.350 0.001 0.000 0.264 39 E C -0.237 176.353 176.600 -0.018 0.000 1.024 39 E CA -0.398 56.004 56.400 0.004 0.000 0.903 39 E CB 0.635 30.302 29.700 -0.054 0.000 0.963 39 E HN 0.628 nan 8.360 nan 0.000 0.432 40 K N 4.439 124.675 120.400 -0.273 0.000 2.507 40 K HA 0.227 4.547 4.320 0.001 0.000 0.253 40 K C -1.073 175.297 176.600 -0.383 0.000 0.969 40 K CA -0.578 55.405 56.287 -0.505 0.000 0.908 40 K CB 0.796 32.616 32.500 -1.134 0.000 1.127 40 K HN 0.357 nan 8.250 nan 0.000 0.437 41 K N 3.435 123.621 120.400 -0.358 0.000 2.211 41 K HA 0.231 4.551 4.320 0.001 0.000 0.275 41 K C -0.744 175.701 176.600 -0.258 0.000 1.024 41 K CA -0.394 55.639 56.287 -0.424 0.000 0.887 41 K CB 1.523 33.521 32.500 -0.837 0.000 1.084 41 K HN 0.577 nan 8.250 nan 0.000 0.463 42 E N 0.612 120.843 120.200 0.051 0.000 2.317 42 E HA 0.628 4.979 4.350 0.001 0.000 0.270 42 E C -0.376 176.509 176.600 0.474 0.000 0.885 42 E CA -1.014 55.553 56.400 0.279 0.000 0.760 42 E CB 2.286 32.090 29.700 0.173 0.000 1.227 42 E HN 0.706 nan 8.360 nan 0.000 0.434 43 G N 0.971 110.013 108.800 0.403 0.000 2.634 43 G HA2 0.567 4.527 3.960 0.001 0.000 0.309 43 G HA3 0.567 4.527 3.960 0.001 0.000 0.309 43 G C -1.668 173.300 174.900 0.115 0.000 1.299 43 G CA -0.747 44.473 45.100 0.200 0.000 0.798 43 G HN 0.580 nan 8.290 nan 0.000 0.490 44 E N -1.529 118.713 120.200 0.070 0.000 2.407 44 E HA 0.672 5.022 4.350 0.001 0.000 0.279 44 E C -1.542 175.147 176.600 0.149 0.000 1.012 44 E CA -1.079 55.365 56.400 0.074 0.000 0.800 44 E CB 2.331 32.048 29.700 0.027 0.000 1.276 44 E HN 0.888 nan 8.360 nan 0.000 0.452 45 F N -1.153 118.845 119.950 0.079 0.000 2.650 45 F HA 0.717 5.244 4.527 0.000 0.000 0.320 45 F C -0.826 175.092 175.800 0.196 0.000 1.091 45 F CA -1.125 56.923 58.000 0.081 0.000 0.962 45 F CB 1.930 40.939 39.000 0.014 0.000 1.363 45 F HN 0.495 nan 8.300 nan 0.000 0.482 46 E N 0.797 121.193 120.200 0.326 0.000 2.199 46 E HA 0.405 4.756 4.350 0.001 0.000 0.269 46 E C -2.327 174.554 176.600 0.469 0.000 0.899 46 E CA -0.951 55.610 56.400 0.269 0.000 0.772 46 E CB 2.329 32.123 29.700 0.156 0.000 1.155 46 E HN 0.739 nan 8.360 nan 0.000 0.408 47 Y N 4.770 125.264 120.300 0.324 0.000 2.362 47 Y HA 0.184 4.735 4.550 0.001 0.000 0.326 47 Y C -0.140 175.905 175.900 0.243 0.000 1.083 47 Y CA -0.745 57.522 58.100 0.278 0.000 1.073 47 Y CB 0.990 39.613 38.460 0.272 0.000 1.211 47 Y HN 0.822 nan 8.280 nan 0.000 0.433 48 N N 4.234 122.702 118.700 -0.387 0.000 2.735 48 N HA -0.223 4.518 4.740 0.001 0.000 0.248 48 N C 0.701 176.185 175.510 -0.043 0.000 1.083 48 N CA 1.382 54.250 53.050 -0.304 0.000 0.703 48 N CB -1.071 37.186 38.487 -0.382 0.000 1.005 48 N HN 1.736 nan 8.380 nan 0.000 0.550 49 G N -0.847 107.949 108.800 -0.006 0.000 2.159 49 G HA2 -0.287 3.673 3.960 0.001 0.000 0.256 49 G HA3 -0.287 3.673 3.960 0.001 0.000 0.256 49 G C -0.222 174.687 174.900 0.016 0.000 0.977 49 G CA 0.876 45.976 45.100 0.000 0.000 0.652 49 G HN 0.673 nan 8.290 nan 0.000 0.531 50 E N -0.491 119.773 120.200 0.107 0.000 2.299 50 E HA 0.600 4.951 4.350 0.001 0.000 0.265 50 E C -0.400 176.199 176.600 -0.001 0.000 0.911 50 E CA -0.945 55.474 56.400 0.032 0.000 0.789 50 E CB 1.779 31.542 29.700 0.104 0.000 1.246 50 E HN 0.091 nan 8.360 nan 0.000 0.427 51 K N 1.824 122.090 120.400 -0.223 0.000 2.185 51 K HA 0.386 4.706 4.320 0.001 0.000 0.269 51 K C -1.429 174.887 176.600 -0.473 0.000 0.987 51 K CA -0.447 55.710 56.287 -0.217 0.000 0.865 51 K CB 0.623 33.026 32.500 -0.162 0.000 1.090 51 K HN 0.342 nan 8.250 nan 0.000 0.450 52 F N 3.695 123.424 119.950 -0.368 0.000 2.403 52 F HA 0.337 4.864 4.527 0.000 0.000 0.355 52 F C 0.206 175.828 175.800 -0.297 0.000 1.119 52 F CA -0.850 56.895 58.000 -0.424 0.000 1.007 52 F CB 1.449 39.834 39.000 -1.025 0.000 1.194 52 F HN 0.120 nan 8.300 nan 0.000 0.443 53 K N 3.656 124.073 120.400 0.027 0.000 2.227 53 K HA 0.605 4.925 4.320 0.001 0.000 0.280 53 K C -0.825 175.879 176.600 0.173 0.000 1.041 53 K CA -0.642 55.695 56.287 0.084 0.000 0.905 53 K CB 2.123 34.667 32.500 0.073 0.000 1.068 53 K HN 0.308 nan 8.250 nan 0.000 0.470 54 V N 3.104 123.143 119.914 0.208 0.000 2.495 54 V HA 0.346 4.467 4.120 0.001 0.000 0.298 54 V C -0.243 176.036 176.094 0.309 0.000 1.031 54 V CA -0.989 61.477 62.300 0.277 0.000 0.871 54 V CB 1.844 33.843 31.823 0.294 0.000 0.988 54 V HN 0.441 nan 8.190 nan 0.000 0.432 55 V N 2.759 122.809 119.914 0.227 0.000 2.487 55 V HA 0.407 4.527 4.120 0.001 0.000 0.298 55 V C -0.653 175.478 176.094 0.062 0.000 1.028 55 V CA -0.562 61.803 62.300 0.108 0.000 0.860 55 V CB 2.054 33.848 31.823 -0.048 0.000 0.991 55 V HN 0.919 nan 8.190 nan 0.000 0.427 56 D N 4.053 124.436 120.400 -0.027 0.000 2.316 56 D HA 0.373 5.013 4.640 0.001 0.000 0.245 56 D C -0.447 175.843 176.300 -0.017 0.000 1.171 56 D CA -0.181 53.773 54.000 -0.078 0.000 0.856 56 D CB 1.101 41.703 40.800 -0.329 0.000 1.090 56 D HN 0.136 nan 8.370 nan 0.000 0.476 57 L N 5.443 126.664 121.223 -0.004 0.000 2.418 57 L HA 0.417 4.757 4.340 0.001 0.000 0.265 57 L C -1.801 175.079 176.870 0.016 0.000 1.143 57 L CA -2.109 52.747 54.840 0.026 0.000 0.809 57 L CB 0.276 42.304 42.059 -0.052 0.000 1.124 57 L HN 0.368 nan 8.230 nan 0.000 0.456 58 P HA 0.086 nan 4.420 nan 0.000 0.266 58 P C -0.194 177.066 177.300 -0.067 0.000 1.195 58 P CA -0.202 62.880 63.100 -0.029 0.000 0.768 58 P CB 0.347 31.994 31.700 -0.089 0.000 0.838 59 G N 2.071 110.823 108.800 -0.079 0.000 2.340 59 G HA2 0.443 4.403 3.960 0.001 0.000 0.245 59 G HA3 0.443 4.403 3.960 0.001 0.000 0.245 59 G C -0.326 174.475 174.900 -0.166 0.000 1.294 59 G CA -0.134 44.887 45.100 -0.132 0.000 0.896 59 G HN 0.478 nan 8.290 nan 0.000 0.522 60 V N 0.431 120.226 119.914 -0.199 0.000 3.049 60 V HA 0.536 4.657 4.120 0.001 0.000 0.309 60 V C -0.161 175.798 176.094 -0.224 0.000 1.148 60 V CA -1.173 61.028 62.300 -0.164 0.000 0.990 60 V CB 1.436 33.227 31.823 -0.054 0.000 1.039 60 V HN 0.623 nan 8.190 nan 0.000 0.430 61 Y N 1.471 121.776 120.300 0.007 0.000 2.509 61 Y HA 0.568 5.120 4.550 0.004 0.000 0.270 61 Y C 1.437 177.380 175.900 0.071 0.000 1.103 61 Y CA 1.017 59.124 58.100 0.012 0.000 1.278 61 Y CB 0.841 39.275 38.460 -0.043 0.000 1.087 61 Y HN 0.878 nan 8.280 nan 0.000 0.542 62 S N -1.005 114.822 115.700 0.212 0.000 2.596 62 S HA 0.492 4.963 4.470 0.001 0.000 0.270 62 S C -1.208 173.472 174.600 0.133 0.000 1.155 62 S CA -0.699 57.644 58.200 0.237 0.000 0.827 62 S CB 0.686 64.037 63.200 0.252 0.000 1.130 62 S HN 0.077 nan 8.310 nan 0.000 0.467 63 L N 3.342 124.635 121.223 0.116 0.000 3.100 63 L HA 0.286 4.626 4.340 0.001 0.000 0.259 63 L C 1.164 178.065 176.870 0.052 0.000 1.316 63 L CA -0.304 54.572 54.840 0.059 0.000 0.992 63 L CB -0.063 42.019 42.059 0.039 0.000 1.390 63 L HN 0.922 nan 8.230 nan 0.000 0.550 64 T N -2.503 112.091 114.554 0.067 0.000 4.326 64 T HA 0.359 4.710 4.350 0.001 0.000 0.368 64 T C 0.787 175.502 174.700 0.026 0.000 1.189 64 T CA 0.266 62.396 62.100 0.049 0.000 0.907 64 T CB 0.755 69.659 68.868 0.060 0.000 1.887 64 T HN 0.168 nan 8.240 nan 0.000 0.509 65 A N 0.167 122.998 122.820 0.019 0.000 2.806 65 A HA 0.394 4.714 4.320 0.001 0.000 0.266 65 A C 1.002 178.589 177.584 0.005 0.000 0.926 65 A CA -0.670 51.371 52.037 0.006 0.000 1.068 65 A CB -0.512 18.489 19.000 0.001 0.000 1.189 65 A HN 0.682 nan 8.150 nan 0.000 0.481 66 N N 0.948 119.654 118.700 0.011 0.000 2.398 66 N HA 0.015 4.755 4.740 0.001 0.000 0.188 66 N C 0.296 175.809 175.510 0.005 0.000 1.122 66 N CA 1.027 54.083 53.050 0.009 0.000 0.866 66 N CB 0.459 38.954 38.487 0.014 0.000 0.970 66 N HN 0.693 nan 8.380 nan 0.000 0.462 67 S N -1.119 114.580 115.700 -0.001 0.000 2.565 67 S HA 0.281 4.752 4.470 0.001 0.000 0.269 67 S C 0.495 175.079 174.600 -0.027 0.000 1.153 67 S CA -0.744 57.451 58.200 -0.008 0.000 0.835 67 S CB 0.984 64.184 63.200 -0.001 0.000 1.122 67 S HN -0.123 nan 8.310 nan 0.000 0.462 68 I N 1.661 122.211 120.570 -0.033 0.000 2.454 68 I HA -0.077 4.094 4.170 0.001 0.000 0.254 68 I C 1.645 177.700 176.117 -0.103 0.000 1.156 68 I CA 1.645 62.910 61.300 -0.057 0.000 1.433 68 I CB -0.476 37.498 38.000 -0.043 0.000 1.082 68 I HN 0.772 nan 8.210 nan 0.000 0.432 69 D N 0.693 121.039 120.400 -0.089 0.000 2.103 69 D HA -0.233 4.407 4.640 0.001 0.000 0.190 69 D C 2.025 178.248 176.300 -0.129 0.000 0.997 69 D CA 1.764 55.691 54.000 -0.122 0.000 0.833 69 D CB -0.356 40.402 40.800 -0.070 0.000 0.961 69 D HN 0.510 nan 8.370 nan 0.000 0.447 70 E N 0.268 120.425 120.200 -0.071 0.000 2.118 70 E HA -0.136 4.215 4.350 0.001 0.000 0.195 70 E C 2.447 179.006 176.600 -0.068 0.000 0.992 70 E CA 0.488 56.858 56.400 -0.050 0.000 0.804 70 E CB -0.045 29.649 29.700 -0.009 0.000 0.741 70 E HN 0.357 nan 8.360 nan 0.000 0.458 71 I N 0.906 121.428 120.570 -0.079 0.000 2.233 71 I HA -0.242 3.929 4.170 0.001 0.000 0.243 71 I C 2.442 178.482 176.117 -0.128 0.000 1.093 71 I CA 0.880 62.133 61.300 -0.078 0.000 1.380 71 I CB -0.168 37.795 38.000 -0.063 0.000 1.067 71 I HN 0.076 nan 8.210 nan 0.000 0.413 72 I N 0.873 121.311 120.570 -0.221 0.000 2.151 72 I HA -0.346 3.825 4.170 0.001 0.000 0.243 72 I C 2.797 178.703 176.117 -0.352 0.000 1.080 72 I CA 1.641 62.700 61.300 -0.403 0.000 1.339 72 I CB -0.442 37.130 38.000 -0.714 0.000 1.039 72 I HN 0.208 nan 8.210 nan 0.000 0.409 73 A N 0.528 123.192 122.820 -0.261 0.000 1.877 73 A HA -0.250 4.070 4.320 0.001 0.000 0.216 73 A C 2.419 179.991 177.584 -0.019 0.000 1.186 73 A CA 1.874 53.829 52.037 -0.136 0.000 0.620 73 A CB -0.680 18.259 19.000 -0.101 0.000 0.822 73 A HN 0.355 nan 8.150 nan 0.000 0.443 74 R N -0.233 120.250 120.500 -0.029 0.000 2.083 74 R HA -0.230 4.111 4.340 0.001 0.000 0.237 74 R C 1.963 178.271 176.300 0.014 0.000 1.137 74 R CA 2.188 58.290 56.100 0.003 0.000 0.951 74 R CB -0.513 29.783 30.300 -0.006 0.000 0.851 74 R HN 0.566 nan 8.270 nan 0.000 0.434 75 D N -0.878 119.515 120.400 -0.011 0.000 2.149 75 D HA -0.247 4.394 4.640 0.001 0.000 0.198 75 D C 1.782 178.100 176.300 0.030 0.000 0.990 75 D CA 1.382 55.380 54.000 -0.003 0.000 0.839 75 D CB -0.192 40.595 40.800 -0.022 0.000 0.948 75 D HN 0.415 nan 8.370 nan 0.000 0.460 76 Y N 0.409 120.678 120.300 -0.053 0.000 2.114 76 Y HA -0.107 4.443 4.550 -0.000 0.000 0.284 76 Y C 2.123 178.045 175.900 0.036 0.000 1.143 76 Y CA 1.598 59.709 58.100 0.018 0.000 1.135 76 Y CB -0.221 38.265 38.460 0.043 0.000 0.980 76 Y HN 0.012 nan 8.280 nan 0.000 0.499 77 I N -0.262 120.449 120.570 0.235 0.000 2.127 77 I HA -0.352 3.818 4.170 0.001 0.000 0.241 77 I C 2.089 178.223 176.117 0.028 0.000 1.075 77 I CA 1.124 62.520 61.300 0.160 0.000 1.334 77 I CB -0.380 37.704 38.000 0.140 0.000 1.040 77 I HN 0.282 nan 8.210 nan 0.000 0.405 78 I N 0.661 121.238 120.570 0.013 0.000 2.202 78 I HA -0.243 3.927 4.170 0.001 0.000 0.242 78 I C 1.737 177.831 176.117 -0.038 0.000 1.091 78 I CA 2.022 63.317 61.300 -0.008 0.000 1.368 78 I CB -1.410 36.588 38.000 -0.003 0.000 1.058 78 I HN 0.355 nan 8.210 nan 0.000 0.410 79 N N -0.211 118.452 118.700 -0.062 0.000 2.356 79 N HA -0.028 4.712 4.740 0.001 0.000 0.178 79 N C 1.345 176.775 175.510 -0.133 0.000 1.075 79 N CA 0.082 53.088 53.050 -0.074 0.000 0.889 79 N CB 0.425 38.886 38.487 -0.044 0.000 0.999 79 N HN 0.241 nan 8.380 nan 0.000 0.464 80 E N 1.054 121.093 120.200 -0.269 0.000 2.415 80 E HA 0.069 4.419 4.350 0.001 0.000 0.197 80 E C -0.411 176.016 176.600 -0.288 0.000 1.007 80 E CA 0.232 56.398 56.400 -0.391 0.000 0.890 80 E CB 0.293 29.448 29.700 -0.909 0.000 0.891 80 E HN 0.189 nan 8.360 nan 0.000 0.496 81 K N 1.423 121.703 120.400 -0.199 0.000 3.974 81 K HA -0.140 4.180 4.320 0.001 0.000 0.280 81 K C -2.574 174.009 176.600 -0.028 0.000 0.949 81 K CA 0.034 56.276 56.287 -0.075 0.000 0.817 81 K CB -1.361 31.112 32.500 -0.044 0.000 1.535 81 K HN 0.153 nan 8.250 nan 0.000 0.444 82 P HA 0.025 nan 4.420 nan 0.000 0.271 82 P C 0.376 177.750 177.300 0.124 0.000 1.218 82 P CA -0.304 62.879 63.100 0.138 0.000 0.780 82 P CB 0.610 32.482 31.700 0.286 0.000 0.901 83 D N 0.221 120.710 120.400 0.147 0.000 2.182 83 D HA -0.094 4.547 4.640 0.001 0.000 0.201 83 D C 0.549 176.921 176.300 0.121 0.000 0.986 83 D CA 1.691 55.781 54.000 0.149 0.000 0.847 83 D CB 0.086 41.026 40.800 0.232 0.000 0.942 83 D HN 0.158 nan 8.370 nan 0.000 0.467 84 L N -0.158 121.148 121.223 0.137 0.000 2.482 84 L HA 0.285 4.625 4.340 0.001 0.000 0.263 84 L C -1.505 175.443 176.870 0.130 0.000 0.957 84 L CA -0.706 54.200 54.840 0.112 0.000 0.836 84 L CB 2.525 44.641 42.059 0.096 0.000 1.324 84 L HN -0.360 nan 8.230 nan 0.000 0.406 85 V N 5.240 125.216 119.914 0.103 0.000 2.350 85 V HA 0.412 4.533 4.120 0.001 0.000 0.276 85 V C -0.287 175.851 176.094 0.073 0.000 1.028 85 V CA -0.681 61.680 62.300 0.102 0.000 0.860 85 V CB 1.518 33.398 31.823 0.094 0.000 0.990 85 V HN 0.506 nan 8.190 nan 0.000 0.453 86 V N 4.896 124.854 119.914 0.074 0.000 2.353 86 V HA 0.228 4.348 4.120 0.001 0.000 0.264 86 V C 0.424 176.541 176.094 0.038 0.000 1.049 86 V CA -0.437 61.892 62.300 0.048 0.000 0.896 86 V CB 0.957 32.807 31.823 0.047 0.000 1.025 86 V HN 0.883 nan 8.190 nan 0.000 0.475 87 N N 5.796 124.512 118.700 0.027 0.000 2.406 87 N HA 0.302 5.043 4.740 0.001 0.000 0.251 87 N C -0.592 174.925 175.510 0.011 0.000 1.069 87 N CA -0.194 52.869 53.050 0.021 0.000 0.947 87 N CB 0.527 39.026 38.487 0.020 0.000 1.111 87 N HN 0.608 nan 8.380 nan 0.000 0.497 88 I N 3.277 123.851 120.570 0.007 0.000 2.325 88 I HA 0.231 4.402 4.170 0.001 0.000 0.291 88 I C -0.283 175.833 176.117 -0.003 0.000 1.019 88 I CA -0.746 60.555 61.300 0.000 0.000 1.302 88 I CB 1.103 39.103 38.000 -0.000 0.000 1.401 88 I HN 0.118 nan 8.210 nan 0.000 0.485 89 V N 5.280 125.194 119.914 0.000 0.000 2.604 89 V HA 0.247 4.367 4.120 0.001 0.000 0.305 89 V C -0.448 175.649 176.094 0.005 0.000 1.043 89 V CA -0.634 61.670 62.300 0.006 0.000 0.888 89 V CB 2.256 34.087 31.823 0.013 0.000 0.995 89 V HN 0.630 nan 8.190 nan 0.000 0.429 90 D N 3.627 124.033 120.400 0.011 0.000 2.347 90 D HA 0.405 5.046 4.640 0.001 0.000 0.235 90 D C 0.916 177.225 176.300 0.015 0.000 1.149 90 D CA 0.051 54.058 54.000 0.011 0.000 0.850 90 D CB 1.937 42.745 40.800 0.014 0.000 1.061 90 D HN 0.592 nan 8.370 nan 0.000 0.487 91 A N 2.999 125.825 122.820 0.009 0.000 2.131 91 A HA -0.142 4.179 4.320 0.001 0.000 0.220 91 A C 1.854 179.445 177.584 0.012 0.000 1.158 91 A CA 1.866 53.909 52.037 0.010 0.000 0.665 91 A CB -0.642 18.361 19.000 0.004 0.000 0.795 91 A HN 0.661 nan 8.150 nan 0.000 0.460 92 T N -4.271 110.290 114.554 0.013 0.000 3.148 92 T HA 0.491 4.841 4.350 0.001 0.000 0.253 92 T C 0.551 175.263 174.700 0.019 0.000 1.134 92 T CA 0.749 62.857 62.100 0.014 0.000 1.051 92 T CB 0.047 68.922 68.868 0.012 0.000 0.959 92 T HN 0.938 nan 8.240 nan 0.000 0.525 93 A N 0.639 123.475 122.820 0.026 0.000 3.453 93 A HA 0.576 4.896 4.320 0.001 0.000 0.262 93 A C 0.991 178.600 177.584 0.041 0.000 1.026 93 A CA -0.564 51.493 52.037 0.034 0.000 0.938 93 A CB -0.195 18.831 19.000 0.044 0.000 1.246 93 A HN 0.345 nan 8.150 nan 0.000 0.546 94 L N -0.071 121.172 121.223 0.033 0.000 1.994 94 L HA -0.160 4.180 4.340 0.001 0.000 0.208 94 L C 2.603 179.502 176.870 0.049 0.000 1.071 94 L CA 2.441 57.303 54.840 0.036 0.000 0.745 94 L CB -0.096 41.979 42.059 0.026 0.000 0.892 94 L HN 0.950 nan 8.230 nan 0.000 0.431 95 E N -0.055 120.172 120.200 0.047 0.000 2.038 95 E HA -0.312 4.039 4.350 0.001 0.000 0.195 95 E C 2.355 179.006 176.600 0.086 0.000 1.000 95 E CA 1.279 57.713 56.400 0.058 0.000 0.803 95 E CB -0.187 29.540 29.700 0.045 0.000 0.750 95 E HN 0.265 nan 8.360 nan 0.000 0.448 96 R N 0.633 121.179 120.500 0.077 0.000 2.092 96 R HA -0.098 4.242 4.340 0.001 0.000 0.231 96 R C 1.842 178.230 176.300 0.146 0.000 1.119 96 R CA 1.379 57.536 56.100 0.096 0.000 0.970 96 R CB -0.466 29.872 30.300 0.063 0.000 0.864 96 R HN 0.342 nan 8.270 nan 0.000 0.440 97 N N 0.685 119.455 118.700 0.116 0.000 2.166 97 N HA -0.135 4.605 4.740 0.001 0.000 0.186 97 N C 1.890 177.468 175.510 0.113 0.000 1.019 97 N CA 1.078 54.192 53.050 0.107 0.000 0.856 97 N CB -0.062 38.463 38.487 0.064 0.000 0.993 97 N HN 0.259 nan 8.380 nan 0.000 0.426 98 L N -0.047 121.239 121.223 0.105 0.000 2.275 98 L HA -0.147 4.194 4.340 0.001 0.000 0.215 98 L C 2.230 179.163 176.870 0.104 0.000 1.119 98 L CA 0.523 55.413 54.840 0.084 0.000 0.790 98 L CB -0.512 41.581 42.059 0.057 0.000 0.919 98 L HN 0.165 nan 8.230 nan 0.000 0.443 99 Y N 0.992 121.314 120.300 0.037 0.000 2.069 99 Y HA -0.373 4.174 4.550 -0.005 0.000 0.278 99 Y C 2.452 178.374 175.900 0.036 0.000 1.175 99 Y CA 2.218 60.340 58.100 0.037 0.000 1.134 99 Y CB -0.190 38.299 38.460 0.049 0.000 0.965 99 Y HN 0.106 nan 8.280 nan 0.000 0.498 100 L N -0.384 120.989 121.223 0.251 0.000 2.046 100 L HA -0.176 4.164 4.340 0.001 0.000 0.208 100 L C 2.207 179.103 176.870 0.044 0.000 1.077 100 L CA 2.638 57.564 54.840 0.143 0.000 0.747 100 L CB -1.288 40.846 42.059 0.126 0.000 0.896 100 L HN 0.278 nan 8.230 nan 0.000 0.432 101 T N 0.346 114.924 114.554 0.040 0.000 2.665 101 T HA -0.226 4.125 4.350 0.001 0.000 0.268 101 T C 1.970 176.663 174.700 -0.012 0.000 1.035 101 T CA 2.074 64.183 62.100 0.016 0.000 1.151 101 T CB -0.464 68.416 68.868 0.019 0.000 0.862 101 T HN 0.344 nan 8.240 nan 0.000 0.438 102 L N 0.738 121.936 121.223 -0.042 0.000 2.012 102 L HA -0.197 4.143 4.340 0.001 0.000 0.210 102 L C 2.949 179.770 176.870 -0.082 0.000 1.073 102 L CA 1.549 56.343 54.840 -0.076 0.000 0.748 102 L CB -0.713 41.267 42.059 -0.131 0.000 0.891 102 L HN 0.359 nan 8.230 nan 0.000 0.431 103 Q N -0.122 119.617 119.800 -0.102 0.000 2.084 103 Q HA -0.192 4.148 4.340 0.001 0.000 0.202 103 Q C 2.395 178.377 176.000 -0.029 0.000 0.978 103 Q CA 1.243 57.002 55.803 -0.074 0.000 0.844 103 Q CB -0.220 28.481 28.738 -0.060 0.000 0.898 103 Q HN 0.517 nan 8.270 nan 0.000 0.426 104 L N 0.005 121.221 121.223 -0.012 0.000 2.012 104 L HA -0.231 4.109 4.340 0.001 0.000 0.210 104 L C 2.502 179.374 176.870 0.004 0.000 1.073 104 L CA 1.252 56.096 54.840 0.007 0.000 0.748 104 L CB -0.328 41.742 42.059 0.017 0.000 0.891 104 L HN 0.339 nan 8.230 nan 0.000 0.431 105 M N -0.651 118.946 119.600 -0.005 0.000 2.117 105 M HA -0.239 4.241 4.480 0.001 0.000 0.262 105 M C 2.146 178.441 176.300 -0.008 0.000 1.065 105 M CA 1.770 57.068 55.300 -0.004 0.000 1.114 105 M CB -0.416 32.178 32.600 -0.010 0.000 1.361 105 M HN 0.214 nan 8.290 nan 0.000 0.408 106 E N 0.623 120.812 120.200 -0.018 0.000 2.472 106 E HA -0.153 4.197 4.350 0.001 0.000 0.200 106 E C 1.369 177.962 176.600 -0.011 0.000 1.046 106 E CA 0.740 57.128 56.400 -0.020 0.000 0.871 106 E CB -0.023 29.655 29.700 -0.036 0.000 0.806 106 E HN 0.557 nan 8.360 nan 0.000 0.533 107 M N -0.641 118.956 119.600 -0.004 0.000 2.371 107 M HA 0.235 4.715 4.480 0.001 0.000 0.246 107 M C 1.046 177.350 176.300 0.007 0.000 1.103 107 M CA 0.516 55.818 55.300 0.003 0.000 1.010 107 M CB 1.126 33.731 32.600 0.009 0.000 1.457 107 M HN 0.223 nan 8.290 nan 0.000 0.486 108 G N 1.821 110.625 108.800 0.007 0.000 2.221 108 G HA2 -0.210 3.751 3.960 0.001 0.000 0.265 108 G HA3 -0.210 3.751 3.960 0.001 0.000 0.265 108 G C 0.134 175.045 174.900 0.019 0.000 1.041 108 G CA 0.150 45.257 45.100 0.011 0.000 0.807 108 G HN 0.703 nan 8.290 nan 0.000 0.502 109 A N -0.332 122.502 122.820 0.023 0.000 2.462 109 A HA 0.549 4.870 4.320 0.001 0.000 0.243 109 A C 0.683 178.288 177.584 0.035 0.000 1.076 109 A CA 0.242 52.300 52.037 0.036 0.000 0.773 109 A CB 0.325 19.351 19.000 0.043 0.000 1.010 109 A HN 0.769 nan 8.150 nan 0.000 0.493 110 N N 2.017 120.743 118.700 0.043 0.000 2.402 110 N HA 0.246 4.986 4.740 0.001 0.000 0.259 110 N C -0.856 174.679 175.510 0.043 0.000 1.167 110 N CA 0.369 53.444 53.050 0.041 0.000 0.949 110 N CB -0.408 38.108 38.487 0.047 0.000 1.212 110 N HN 0.552 nan 8.380 nan 0.000 0.493 111 L N 2.755 123.997 121.223 0.032 0.000 2.322 111 L HA 0.544 4.884 4.340 0.001 0.000 0.279 111 L C -0.543 176.339 176.870 0.021 0.000 1.036 111 L CA -1.115 53.742 54.840 0.029 0.000 0.807 111 L CB 1.425 43.497 42.059 0.022 0.000 1.226 111 L HN 0.382 nan 8.230 nan 0.000 0.433 112 L N 3.821 125.056 121.223 0.021 0.000 2.408 112 L HA 0.540 4.880 4.340 0.001 0.000 0.268 112 L C -1.451 175.423 176.870 0.006 0.000 0.986 112 L CA -0.468 54.377 54.840 0.008 0.000 0.820 112 L CB 1.899 43.959 42.059 0.001 0.000 1.303 112 L HN 0.355 nan 8.230 nan 0.000 0.411 113 L N 4.970 126.193 121.223 -0.000 0.000 2.280 113 L HA 0.789 5.130 4.340 0.001 0.000 0.287 113 L C -0.353 176.511 176.870 -0.009 0.000 1.023 113 L CA -0.499 54.341 54.840 -0.000 0.000 0.819 113 L CB 0.861 42.921 42.059 0.002 0.000 1.212 113 L HN 0.786 nan 8.230 nan 0.000 0.420 114 A N 5.705 128.519 122.820 -0.010 0.000 2.294 114 A HA 0.483 4.803 4.320 0.001 0.000 0.316 114 A C -0.660 176.915 177.584 -0.014 0.000 1.359 114 A CA -0.475 51.550 52.037 -0.019 0.000 0.956 114 A CB -0.035 18.950 19.000 -0.024 0.000 1.155 114 A HN 0.680 nan 8.150 nan 0.000 0.544 115 L N 3.941 125.155 121.223 -0.014 0.000 2.302 115 L HA 0.241 4.582 4.340 0.001 0.000 0.285 115 L C 0.279 177.142 176.870 -0.012 0.000 1.090 115 L CA 0.136 54.970 54.840 -0.009 0.000 0.866 115 L CB -0.255 41.800 42.059 -0.007 0.000 1.244 115 L HN 0.805 nan 8.230 nan 0.000 0.435 116 N N 2.881 121.574 118.700 -0.010 0.000 2.458 116 N HA 0.223 4.963 4.740 0.001 0.000 0.271 116 N C -0.292 175.213 175.510 -0.008 0.000 1.210 116 N CA -0.460 52.583 53.050 -0.013 0.000 0.978 116 N CB 0.662 39.141 38.487 -0.013 0.000 1.206 116 N HN 0.499 nan 8.380 nan 0.000 0.536 117 K N 0.518 120.913 120.400 -0.009 0.000 3.230 117 K HA -0.153 4.168 4.320 0.001 0.000 0.285 117 K C 0.959 177.556 176.600 -0.005 0.000 1.196 117 K CA 0.213 56.497 56.287 -0.006 0.000 0.838 117 K CB -1.040 31.459 32.500 -0.002 0.000 1.262 117 K HN 0.630 nan 8.250 nan 0.000 0.492 118 M N 0.790 120.385 119.600 -0.008 0.000 2.149 118 M HA -0.182 4.298 4.480 0.001 0.000 0.261 118 M C 2.110 178.407 176.300 -0.006 0.000 1.064 118 M CA 2.284 57.580 55.300 -0.007 0.000 1.102 118 M CB -0.904 31.690 32.600 -0.010 0.000 1.369 118 M HN 0.396 nan 8.290 nan 0.000 0.408 119 D N 0.052 120.448 120.400 -0.007 0.000 2.117 119 D HA -0.191 4.449 4.640 0.001 0.000 0.197 119 D C 2.138 178.436 176.300 -0.004 0.000 0.987 119 D CA 1.077 55.074 54.000 -0.006 0.000 0.829 119 D CB -0.832 39.963 40.800 -0.008 0.000 0.961 119 D HN 0.349 nan 8.370 nan 0.000 0.460 120 L N 0.430 121.651 121.223 -0.003 0.000 2.046 120 L HA -0.117 4.223 4.340 0.001 0.000 0.208 120 L C 2.686 179.556 176.870 0.000 0.000 1.077 120 L CA 1.437 56.276 54.840 -0.001 0.000 0.747 120 L CB -0.442 41.617 42.059 0.000 0.000 0.896 120 L HN 0.094 nan 8.230 nan 0.000 0.432 121 A N 0.260 123.080 122.820 0.000 0.000 1.877 121 A HA -0.294 4.027 4.320 0.001 0.000 0.216 121 A C 2.222 179.807 177.584 0.001 0.000 1.186 121 A CA 2.048 54.086 52.037 0.002 0.000 0.620 121 A CB -0.471 18.530 19.000 0.002 0.000 0.822 121 A HN 0.377 nan 8.150 nan 0.000 0.443 122 K N 0.981 121.380 120.400 -0.001 0.000 2.020 122 K HA -0.186 4.135 4.320 0.001 0.000 0.212 122 K C 2.158 178.757 176.600 -0.001 0.000 1.050 122 K CA 2.509 58.795 56.287 -0.001 0.000 0.929 122 K CB -0.526 31.972 32.500 -0.003 0.000 0.714 122 K HN 0.532 nan 8.250 nan 0.000 0.443 123 S N -0.251 115.448 115.700 -0.001 0.000 2.474 123 S HA -0.030 4.441 4.470 0.001 0.000 0.235 123 S C 1.565 176.165 174.600 -0.000 0.000 0.997 123 S CA 0.804 59.004 58.200 -0.001 0.000 0.949 123 S CB -0.269 62.930 63.200 -0.001 0.000 0.766 123 S HN 0.362 nan 8.310 nan 0.000 0.517 124 L N 0.680 121.903 121.223 0.001 0.000 2.667 124 L HA 0.371 4.711 4.340 0.001 0.000 0.232 124 L C 1.620 178.491 176.870 0.001 0.000 1.138 124 L CA 0.232 55.072 54.840 0.001 0.000 0.921 124 L CB -0.454 41.606 42.059 0.002 0.000 1.180 124 L HN 0.551 nan 8.230 nan 0.000 0.487 125 G N 1.465 110.266 108.800 0.001 0.000 2.160 125 G HA2 -0.288 3.673 3.960 0.001 0.000 0.251 125 G HA3 -0.288 3.673 3.960 0.001 0.000 0.251 125 G C 0.167 175.068 174.900 0.002 0.000 1.008 125 G CA -0.080 45.021 45.100 0.001 0.000 0.724 125 G HN 0.335 nan 8.290 nan 0.000 0.514 126 I N 0.835 121.407 120.570 0.002 0.000 2.325 126 I HA 0.258 4.429 4.170 0.001 0.000 0.291 126 I C 0.049 176.168 176.117 0.003 0.000 1.019 126 I CA -0.527 60.775 61.300 0.004 0.000 1.302 126 I CB 1.036 39.039 38.000 0.005 0.000 1.401 126 I HN -0.047 nan 8.210 nan 0.000 0.485 127 E N 7.098 127.300 120.200 0.003 0.000 2.115 127 E HA 0.428 4.778 4.350 0.001 0.000 0.282 127 E C -0.813 175.789 176.600 0.004 0.000 0.987 127 E CA -0.608 55.794 56.400 0.003 0.000 0.797 127 E CB 1.766 31.468 29.700 0.003 0.000 1.086 127 E HN 0.340 nan 8.360 nan 0.000 0.397 128 I N 2.352 122.924 120.570 0.003 0.000 2.389 128 I HA 0.078 4.248 4.170 0.001 0.000 0.288 128 I C 0.234 176.352 176.117 0.002 0.000 0.999 128 I CA -0.601 60.701 61.300 0.003 0.000 1.129 128 I CB 1.392 39.394 38.000 0.004 0.000 1.288 128 I HN 0.140 nan 8.210 nan 0.000 0.444 129 D N 6.235 126.636 120.400 0.003 0.000 2.483 129 D HA 0.121 4.761 4.640 0.001 0.000 0.220 129 D C 1.109 177.410 176.300 0.001 0.000 1.173 129 D CA 0.089 54.090 54.000 0.002 0.000 0.964 129 D CB 0.972 41.773 40.800 0.002 0.000 1.046 129 D HN 0.307 nan 8.370 nan 0.000 0.517 130 V N 3.546 123.460 119.914 -0.000 0.000 2.324 130 V HA -0.267 3.854 4.120 0.001 0.000 0.250 130 V C 1.835 177.929 176.094 -0.001 0.000 1.060 130 V CA 1.824 64.123 62.300 -0.001 0.000 1.042 130 V CB -0.223 31.598 31.823 -0.003 0.000 0.650 130 V HN 0.534 nan 8.190 nan 0.000 0.450 131 D N -0.218 120.181 120.400 -0.001 0.000 2.097 131 D HA -0.191 4.449 4.640 0.001 0.000 0.195 131 D C 2.175 178.476 176.300 0.001 0.000 0.989 131 D CA 1.391 55.391 54.000 -0.000 0.000 0.827 131 D CB -0.173 40.627 40.800 -0.000 0.000 0.966 131 D HN 0.304 nan 8.370 nan 0.000 0.456 132 K N 0.806 121.207 120.400 0.001 0.000 2.063 132 K HA -0.142 4.179 4.320 0.001 0.000 0.208 132 K C 2.030 178.632 176.600 0.002 0.000 1.048 132 K CA 0.484 56.773 56.287 0.002 0.000 0.928 132 K CB -0.571 31.931 32.500 0.003 0.000 0.713 132 K HN 0.004 nan 8.250 nan 0.000 0.442 133 L N 1.436 122.661 121.223 0.003 0.000 1.989 133 L HA -0.173 4.167 4.340 0.001 0.000 0.211 133 L C 1.839 178.710 176.870 0.002 0.000 1.071 133 L CA 1.910 56.752 54.840 0.003 0.000 0.749 133 L CB -0.680 41.382 42.059 0.004 0.000 0.890 133 L HN 0.300 nan 8.230 nan 0.000 0.431 134 E N -0.353 119.848 120.200 0.001 0.000 2.049 134 E HA -0.331 4.020 4.350 0.001 0.000 0.198 134 E C 2.176 178.777 176.600 0.001 0.000 1.007 134 E CA 1.831 58.231 56.400 0.001 0.000 0.809 134 E CB -0.260 29.439 29.700 -0.000 0.000 0.749 134 E HN 0.509 nan 8.360 nan 0.000 0.450 135 K N 1.072 121.473 120.400 0.001 0.000 2.020 135 K HA -0.206 4.115 4.320 0.001 0.000 0.212 135 K C 2.174 178.774 176.600 0.001 0.000 1.050 135 K CA 1.619 57.907 56.287 0.001 0.000 0.929 135 K CB -0.250 32.251 32.500 0.002 0.000 0.714 135 K HN 0.068 nan 8.250 nan 0.000 0.443 136 I N 0.835 121.406 120.570 0.002 0.000 2.179 136 I HA -0.281 3.890 4.170 0.001 0.000 0.242 136 I C 2.281 178.398 176.117 0.000 0.000 1.088 136 I CA 0.768 62.069 61.300 0.001 0.000 1.357 136 I CB -0.244 37.757 38.000 0.002 0.000 1.051 136 I HN 0.207 nan 8.210 nan 0.000 0.409 137 L N 0.708 121.931 121.223 0.001 0.000 2.141 137 L HA -0.019 4.321 4.340 0.001 0.000 0.209 137 L C 1.822 178.692 176.870 0.000 0.000 1.094 137 L CA 1.716 56.556 54.840 0.000 0.000 0.763 137 L CB -1.472 40.588 42.059 0.002 0.000 0.908 137 L HN 0.496 nan 8.230 nan 0.000 0.437 138 G N -0.521 108.280 108.800 0.001 0.000 2.179 138 G HA2 -0.203 3.758 3.960 0.001 0.000 0.257 138 G HA3 -0.203 3.758 3.960 0.001 0.000 0.257 138 G C 0.310 175.212 174.900 0.003 0.000 1.010 138 G CA 0.562 45.663 45.100 0.002 0.000 0.736 138 G HN 0.632 nan 8.290 nan 0.000 0.513 139 V N -2.789 117.127 119.914 0.003 0.000 2.823 139 V HA 0.867 4.988 4.120 0.001 0.000 0.312 139 V C 0.241 176.336 176.094 0.001 0.000 1.072 139 V CA -1.121 61.181 62.300 0.003 0.000 0.937 139 V CB 1.856 33.682 31.823 0.005 0.000 1.013 139 V HN 0.501 nan 8.190 nan 0.000 0.430 140 K N 2.975 123.375 120.400 0.000 0.000 2.401 140 K HA 0.507 4.828 4.320 0.001 0.000 0.278 140 K C -0.529 176.068 176.600 -0.006 0.000 1.018 140 K CA 0.216 56.501 56.287 -0.004 0.000 0.981 140 K CB 1.172 33.668 32.500 -0.006 0.000 0.933 140 K HN 1.223 nan 8.250 nan 0.000 0.477 141 V N 3.909 123.818 119.914 -0.008 0.000 2.555 141 V HA 0.616 4.737 4.120 0.001 0.000 0.302 141 V C -1.322 174.762 176.094 -0.016 0.000 1.038 141 V CA -0.660 61.634 62.300 -0.010 0.000 0.887 141 V CB 1.952 33.772 31.823 -0.006 0.000 0.991 141 V HN 0.510 nan 8.190 nan 0.000 0.434 142 V N 7.756 127.657 119.914 -0.022 0.000 2.350 142 V HA 0.503 4.623 4.120 0.001 0.000 0.285 142 V C -2.406 173.671 176.094 -0.029 0.000 1.014 142 V CA -1.636 60.645 62.300 -0.031 0.000 0.831 142 V CB 1.592 33.387 31.823 -0.047 0.000 1.000 142 V HN 0.912 nan 8.190 nan 0.000 0.433 143 P HA 0.587 nan 4.420 nan 0.000 0.279 143 P C -0.840 176.442 177.300 -0.029 0.000 1.239 143 P CA -0.270 62.816 63.100 -0.022 0.000 0.789 143 P CB 1.106 32.796 31.700 -0.017 0.000 0.933 144 L N -1.441 119.765 121.223 -0.028 0.000 2.838 144 L HA 0.743 5.083 4.340 0.001 0.000 0.266 144 L C -1.203 175.651 176.870 -0.027 0.000 1.040 144 L CA -0.736 54.084 54.840 -0.034 0.000 0.906 144 L CB 1.703 43.734 42.059 -0.047 0.000 1.501 144 L HN 0.020 nan 8.230 nan 0.000 0.407 145 S N 0.518 116.201 115.700 -0.028 0.000 2.395 145 S HA 0.567 5.037 4.470 0.001 0.000 0.207 145 S C 0.682 175.265 174.600 -0.028 0.000 1.454 145 S CA 0.014 58.200 58.200 -0.023 0.000 1.211 145 S CB 1.431 64.620 63.200 -0.018 0.000 1.093 145 S HN 0.896 nan 8.310 nan 0.000 0.472 146 A N 2.470 125.272 122.820 -0.029 0.000 1.972 146 A HA 0.040 4.360 4.320 0.001 0.000 0.219 146 A C 2.159 179.727 177.584 -0.027 0.000 1.169 146 A CA 1.742 53.758 52.037 -0.035 0.000 0.635 146 A CB -0.569 18.411 19.000 -0.033 0.000 0.810 146 A HN 0.833 nan 8.150 nan 0.000 0.446 147 A N -0.320 122.489 122.820 -0.019 0.000 2.066 147 A HA -0.055 4.265 4.320 0.001 0.000 0.218 147 A C 1.985 179.559 177.584 -0.015 0.000 1.157 147 A CA 1.624 53.652 52.037 -0.014 0.000 0.670 147 A CB -0.271 18.723 19.000 -0.009 0.000 0.804 147 A HN 0.557 nan 8.150 nan 0.000 0.453 148 K N -0.381 120.008 120.400 -0.018 0.000 2.372 148 K HA 0.146 4.466 4.320 0.001 0.000 0.200 148 K C -0.264 176.322 176.600 -0.022 0.000 1.022 148 K CA 0.065 56.342 56.287 -0.017 0.000 1.125 148 K CB -0.056 32.435 32.500 -0.015 0.000 0.855 148 K HN 0.127 nan 8.250 nan 0.000 0.524 149 K N 1.293 121.676 120.400 -0.029 0.000 3.148 149 K HA -0.178 4.143 4.320 0.001 0.000 0.267 149 K C -0.697 175.881 176.600 -0.037 0.000 0.996 149 K CA 0.957 57.222 56.287 -0.037 0.000 0.737 149 K CB -1.214 31.266 32.500 -0.033 0.000 1.308 149 K HN 0.476 nan 8.250 nan 0.000 0.470 150 M N -0.682 118.895 119.600 -0.038 0.000 2.259 150 M HA 0.468 4.948 4.480 0.001 0.000 0.304 150 M C 0.900 177.173 176.300 -0.045 0.000 1.019 150 M CA 0.674 55.952 55.300 -0.036 0.000 0.922 150 M CB 1.789 34.373 32.600 -0.027 0.000 1.600 150 M HN 0.359 nan 8.290 nan 0.000 0.433 151 G N 3.703 112.471 108.800 -0.052 0.000 2.194 151 G HA2 -0.216 3.744 3.960 0.001 0.000 0.236 151 G HA3 -0.216 3.744 3.960 0.001 0.000 0.236 151 G C 0.498 175.344 174.900 -0.090 0.000 0.987 151 G CA 0.272 45.335 45.100 -0.061 0.000 0.635 151 G HN 0.650 nan 8.290 nan 0.000 0.520 152 I N 1.446 121.957 120.570 -0.099 0.000 2.208 152 I HA -0.093 4.077 4.170 0.001 0.000 0.245 152 I C 2.535 178.542 176.117 -0.184 0.000 1.097 152 I CA 2.048 63.261 61.300 -0.144 0.000 1.363 152 I CB -0.834 37.082 38.000 -0.140 0.000 1.051 152 I HN 0.258 nan 8.210 nan 0.000 0.413 153 E N 0.625 120.741 120.200 -0.139 0.000 2.106 153 E HA -0.209 4.141 4.350 0.001 0.000 0.192 153 E C 2.033 178.541 176.600 -0.155 0.000 0.984 153 E CA 0.800 57.114 56.400 -0.142 0.000 0.806 153 E CB -0.173 29.492 29.700 -0.058 0.000 0.750 153 E HN 0.466 nan 8.360 nan 0.000 0.458 154 E N 0.864 120.996 120.200 -0.114 0.000 2.049 154 E HA -0.190 4.160 4.350 0.001 0.000 0.198 154 E C 1.992 178.499 176.600 -0.156 0.000 1.007 154 E CA 0.782 57.119 56.400 -0.104 0.000 0.809 154 E CB -0.306 29.349 29.700 -0.075 0.000 0.749 154 E HN 0.070 nan 8.360 nan 0.000 0.450 155 L N 1.285 122.404 121.223 -0.175 0.000 2.012 155 L HA -0.234 4.107 4.340 0.001 0.000 0.210 155 L C 1.753 178.441 176.870 -0.304 0.000 1.073 155 L CA 1.945 56.666 54.840 -0.198 0.000 0.748 155 L CB -0.367 41.581 42.059 -0.185 0.000 0.891 155 L HN 0.009 nan 8.230 nan 0.000 0.431 156 K N -0.549 119.587 120.400 -0.440 0.000 2.044 156 K HA -0.289 4.032 4.320 0.001 0.000 0.210 156 K C 2.204 178.332 176.600 -0.786 0.000 1.049 156 K CA 2.073 57.928 56.287 -0.720 0.000 0.927 156 K CB -0.250 31.701 32.500 -0.914 0.000 0.713 156 K HN 0.215 nan 8.250 nan 0.000 0.443 157 K N 1.015 121.066 120.400 -0.581 0.000 2.002 157 K HA -0.124 4.197 4.320 0.001 0.000 0.209 157 K C 1.971 178.477 176.600 -0.158 0.000 1.048 157 K CA 1.559 57.678 56.287 -0.281 0.000 0.930 157 K CB -0.357 32.114 32.500 -0.048 0.000 0.714 157 K HN 0.137 nan 8.250 nan 0.000 0.438 158 A N 0.736 123.469 122.820 -0.145 0.000 1.978 158 A HA -0.145 4.176 4.320 0.001 0.000 0.220 158 A C 2.218 179.743 177.584 -0.099 0.000 1.170 158 A CA 1.772 53.754 52.037 -0.091 0.000 0.636 158 A CB -0.723 18.229 19.000 -0.080 0.000 0.810 158 A HN 0.417 nan 8.150 nan 0.000 0.448 159 I N 0.361 120.831 120.570 -0.166 0.000 2.202 159 I HA -0.241 3.930 4.170 0.001 0.000 0.242 159 I C 2.902 178.948 176.117 -0.119 0.000 1.091 159 I CA 1.562 62.775 61.300 -0.145 0.000 1.368 159 I CB -0.282 37.597 38.000 -0.201 0.000 1.058 159 I HN 0.530 nan 8.210 nan 0.000 0.410 160 S N 0.865 116.461 115.700 -0.174 0.000 2.419 160 S HA -0.144 4.326 4.470 0.001 0.000 0.235 160 S C 1.878 176.519 174.600 0.068 0.000 1.019 160 S CA 1.058 59.295 58.200 0.063 0.000 0.982 160 S CB -0.644 62.703 63.200 0.245 0.000 0.789 160 S HN 0.427 nan 8.310 nan 0.000 0.490 161 I N 1.517 122.098 120.570 0.019 0.000 2.429 161 I HA 0.116 4.286 4.170 0.001 0.000 0.247 161 I C 2.907 179.020 176.117 -0.006 0.000 1.099 161 I CA 0.809 62.120 61.300 0.018 0.000 1.422 161 I CB -0.461 37.551 38.000 0.019 0.000 1.112 161 I HN 0.388 nan 8.210 nan 0.000 0.430 162 A N -0.076 122.733 122.820 -0.017 0.000 2.121 162 A HA -0.105 4.216 4.320 0.001 0.000 0.218 162 A C 2.353 179.925 177.584 -0.020 0.000 1.154 162 A CA 1.158 53.188 52.037 -0.012 0.000 0.679 162 A CB -0.619 18.376 19.000 -0.009 0.000 0.795 162 A HN 0.278 nan 8.150 nan 0.000 0.458 163 V N -0.268 119.606 119.914 -0.066 0.000 2.535 163 V HA -0.106 4.014 4.120 0.001 0.000 0.246 163 V C 1.905 177.924 176.094 -0.124 0.000 1.045 163 V CA 1.776 63.984 62.300 -0.153 0.000 1.058 163 V CB -0.327 31.252 31.823 -0.406 0.000 0.689 163 V HN 0.557 nan 8.190 nan 0.000 0.461 164 K N 0.089 120.437 120.400 -0.087 0.000 2.643 164 K HA -0.087 4.233 4.320 0.001 0.000 0.193 164 K C 0.589 177.211 176.600 0.037 0.000 1.027 164 K CA 0.677 56.976 56.287 0.020 0.000 1.033 164 K CB -0.090 32.437 32.500 0.044 0.000 0.827 164 K HN 0.274 nan 8.250 nan 0.000 0.500 165 D N 0.586 120.999 120.400 0.022 0.000 2.559 165 D HA 0.063 4.704 4.640 0.001 0.000 0.234 165 D C -0.204 176.117 176.300 0.035 0.000 1.226 165 D CA 0.075 54.092 54.000 0.027 0.000 0.830 165 D CB 0.295 41.106 40.800 0.018 0.000 1.028 165 D HN -0.158 nan 8.370 nan 0.000 0.492 166 K N 0.000 120.430 120.400 0.050 0.000 2.780 166 K HA 0.000 4.320 4.320 0.001 0.000 0.191 166 K CA 0.000 56.319 56.287 0.053 0.000 0.838 166 K CB 0.000 32.545 32.500 0.074 0.000 1.064 166 K HN 0.000 nan 8.250 nan 0.000 0.543