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 169l_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNCNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRCALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDAAA AALAAAAWAA ATPNRAKRVI DATA SEQUENCE TTFRTGTWDA YK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.869 176.300 -0.718 0.000 1.140 1 M CA 0.000 54.835 55.300 -0.775 0.000 0.988 1 M CB 0.000 31.677 32.600 -1.539 0.000 1.302 2 N N -0.358 117.790 118.700 -0.920 0.000 4.455 2 N HA 0.149 4.890 4.740 0.003 0.000 0.204 2 N C -0.239 174.970 175.510 -0.502 0.000 1.182 2 N CA -0.427 52.304 53.050 -0.530 0.000 0.916 2 N CB -0.081 38.272 38.487 -0.224 0.000 1.543 2 N HN 0.810 nan 8.380 nan 0.000 0.536 3 I N -0.023 120.437 120.570 -0.184 0.000 2.367 3 I HA -0.296 3.876 4.170 0.003 0.000 0.256 3 I C 1.406 177.438 176.117 -0.142 0.000 1.132 3 I CA 1.641 62.925 61.300 -0.026 0.000 1.397 3 I CB -0.097 38.027 38.000 0.207 0.000 1.074 3 I HN 0.532 nan 8.210 nan 0.000 0.435 4 F N 1.651 121.335 119.950 -0.443 0.000 2.128 4 F HA -0.164 4.365 4.527 0.003 0.000 0.295 4 F C 2.389 177.768 175.800 -0.701 0.000 1.100 4 F CA 1.527 58.957 58.000 -0.949 0.000 1.260 4 F CB -0.335 38.244 39.000 -0.702 0.000 1.009 4 F HN -0.006 nan 8.300 nan 0.000 0.476 5 E N 0.449 120.361 120.200 -0.480 0.000 2.077 5 E HA -0.275 4.077 4.350 0.003 0.000 0.193 5 E C 2.304 178.572 176.600 -0.552 0.000 0.989 5 E CA 1.594 57.687 56.400 -0.511 0.000 0.800 5 E CB -0.775 28.704 29.700 -0.367 0.000 0.746 5 E HN 0.555 nan 8.360 nan 0.000 0.452 6 M N -0.179 119.049 119.600 -0.620 0.000 2.446 6 M HA -0.123 4.359 4.480 0.003 0.000 0.263 6 M C 1.400 177.400 176.300 -0.499 0.000 1.066 6 M CA 1.115 55.989 55.300 -0.710 0.000 1.087 6 M CB 0.117 32.286 32.600 -0.718 0.000 1.406 6 M HN 0.044 nan 8.290 nan 0.000 0.459 7 L N -1.024 119.915 121.223 -0.474 0.000 2.470 7 L HA 0.041 4.383 4.340 0.003 0.000 0.219 7 L C 2.647 179.304 176.870 -0.354 0.000 1.071 7 L CA -0.024 54.604 54.840 -0.353 0.000 0.850 7 L CB -0.557 41.315 42.059 -0.311 0.000 1.040 7 L HN 0.268 nan 8.230 nan 0.000 0.475 8 R N 1.425 121.584 120.500 -0.568 0.000 2.097 8 R HA -0.198 4.144 4.340 0.003 0.000 0.236 8 R C 2.107 178.252 176.300 -0.259 0.000 1.135 8 R CA 2.058 57.855 56.100 -0.504 0.000 0.934 8 R CB -0.613 29.307 30.300 -0.632 0.000 0.846 8 R HN 0.293 nan 8.270 nan 0.000 0.431 9 I N 0.896 121.343 120.570 -0.206 0.000 2.286 9 I HA -0.253 3.918 4.170 0.003 0.000 0.248 9 I C 1.411 177.532 176.117 0.008 0.000 1.115 9 I CA 1.699 62.967 61.300 -0.055 0.000 1.392 9 I CB -0.215 37.823 38.000 0.063 0.000 1.065 9 I HN 0.179 nan 8.210 nan 0.000 0.418 10 D N -0.450 119.951 120.400 0.001 0.000 2.277 10 D HA -0.063 4.579 4.640 0.003 0.000 0.209 10 D C 2.110 178.442 176.300 0.052 0.000 0.970 10 D CA 0.643 54.684 54.000 0.068 0.000 0.874 10 D CB 0.089 40.957 40.800 0.113 0.000 0.982 10 D HN 0.209 nan 8.370 nan 0.000 0.504 11 E N -0.017 120.195 120.200 0.019 0.000 2.175 11 E HA 0.318 4.669 4.350 0.003 0.000 0.195 11 E C 1.178 177.790 176.600 0.021 0.000 0.934 11 E CA 0.807 57.243 56.400 0.060 0.000 0.870 11 E CB 0.570 30.337 29.700 0.113 0.000 0.838 11 E HN 0.167 nan 8.360 nan 0.000 0.474 12 G N 1.133 109.908 108.800 -0.042 0.000 2.555 12 G HA2 -0.073 3.889 3.960 0.003 0.000 0.686 12 G HA3 -0.073 3.889 3.960 0.003 0.000 0.686 12 G C -1.434 173.414 174.900 -0.086 0.000 1.275 12 G CA -0.324 44.729 45.100 -0.078 0.000 0.871 12 G HN 0.166 nan 8.290 nan 0.000 0.603 13 L N 0.155 121.316 121.223 -0.104 0.000 2.406 13 L HA 0.870 5.212 4.340 0.003 0.000 0.272 13 L C -0.064 176.771 176.870 -0.060 0.000 0.980 13 L CA -0.995 53.806 54.840 -0.064 0.000 0.831 13 L CB 1.448 43.451 42.059 -0.093 0.000 1.253 13 L HN 0.666 nan 8.230 nan 0.000 0.406 14 R N 6.066 126.547 120.500 -0.033 0.000 2.338 14 R HA 0.424 4.766 4.340 0.003 0.000 0.317 14 R C -0.143 176.219 176.300 0.104 0.000 0.968 14 R CA -0.504 55.559 56.100 -0.061 0.000 0.849 14 R CB 1.579 31.654 30.300 -0.375 0.000 1.128 14 R HN 0.824 nan 8.270 nan 0.000 0.448 15 L N 1.268 122.538 121.223 0.079 0.000 2.728 15 L HA 0.306 4.647 4.340 0.003 0.000 0.238 15 L C 0.557 177.496 176.870 0.114 0.000 1.143 15 L CA 0.157 55.058 54.840 0.103 0.000 0.937 15 L CB 0.082 42.181 42.059 0.067 0.000 1.225 15 L HN 0.371 nan 8.230 nan 0.000 0.507 16 K N 1.197 121.683 120.400 0.144 0.000 2.482 16 K HA 0.331 4.652 4.320 0.003 0.000 0.251 16 K C -0.242 176.505 176.600 0.246 0.000 0.936 16 K CA -0.749 55.627 56.287 0.148 0.000 0.791 16 K CB 2.196 34.756 32.500 0.100 0.000 1.213 16 K HN -0.133 nan 8.250 nan 0.000 0.428 17 I N 5.839 126.530 120.570 0.202 0.000 3.148 17 I HA -0.211 3.961 4.170 0.003 0.000 0.317 17 I C -0.424 175.885 176.117 0.320 0.000 1.237 17 I CA 1.263 62.692 61.300 0.216 0.000 1.423 17 I CB -0.656 37.403 38.000 0.098 0.000 1.352 17 I HN 0.582 nan 8.210 nan 0.000 0.526 18 Y N 6.145 126.561 120.300 0.194 0.000 2.609 18 Y HA 0.652 5.204 4.550 0.003 0.000 0.342 18 Y C -0.834 175.147 175.900 0.135 0.000 1.058 18 Y CA -1.558 56.636 58.100 0.157 0.000 1.055 18 Y CB 0.935 39.452 38.460 0.096 0.000 1.292 18 Y HN 0.304 nan 8.280 nan 0.000 0.476 19 K N 1.307 121.711 120.400 0.007 0.000 2.109 19 K HA 0.319 4.641 4.320 0.003 0.000 0.243 19 K C -0.925 175.640 176.600 -0.058 0.000 1.006 19 K CA -0.638 55.529 56.287 -0.200 0.000 0.917 19 K CB 0.713 33.063 32.500 -0.250 0.000 1.081 19 K HN 0.887 nan 8.250 nan 0.000 0.468 20 D N -1.762 118.573 120.400 -0.109 0.000 2.627 20 D HA 0.060 4.702 4.640 0.003 0.000 0.259 20 D C 0.803 177.089 176.300 -0.023 0.000 1.164 20 D CA -0.534 53.475 54.000 0.014 0.000 1.087 20 D CB -0.172 40.648 40.800 0.033 0.000 1.217 20 D HN 0.511 nan 8.370 nan 0.000 0.630 21 T N -2.929 111.631 114.554 0.011 0.000 2.962 21 T HA -0.055 4.297 4.350 0.003 0.000 0.270 21 T C 1.144 175.802 174.700 -0.070 0.000 1.088 21 T CA 0.924 63.018 62.100 -0.010 0.000 1.127 21 T CB -0.246 68.636 68.868 0.023 0.000 0.883 21 T HN 0.463 nan 8.240 nan 0.000 0.493 22 E N 0.660 120.790 120.200 -0.116 0.000 2.460 22 E HA 0.267 4.619 4.350 0.003 0.000 0.200 22 E C 1.355 177.619 176.600 -0.560 0.000 1.011 22 E CA 0.239 56.482 56.400 -0.261 0.000 0.912 22 E CB 0.268 29.910 29.700 -0.096 0.000 0.953 22 E HN 0.646 nan 8.360 nan 0.000 0.494 23 G N 1.700 110.258 108.800 -0.402 0.000 2.160 23 G HA2 -0.266 3.695 3.960 0.003 0.000 0.244 23 G HA3 -0.266 3.695 3.960 0.003 0.000 0.244 23 G C -0.429 174.125 174.900 -0.576 0.000 1.022 23 G CA 0.102 44.943 45.100 -0.432 0.000 0.741 23 G HN 0.133 nan 8.290 nan 0.000 0.508 24 Y N -0.491 119.662 120.300 -0.245 0.000 2.308 24 Y HA 0.575 5.127 4.550 0.003 0.000 0.329 24 Y C 0.947 176.647 175.900 -0.334 0.000 1.111 24 Y CA -1.637 56.309 58.100 -0.256 0.000 1.179 24 Y CB 0.512 38.887 38.460 -0.142 0.000 1.201 24 Y HN 0.216 nan 8.280 nan 0.000 0.483 25 Y N 1.601 121.922 120.300 0.035 0.000 2.717 25 Y HA 0.155 4.706 4.550 0.003 0.000 0.330 25 Y C 0.878 176.668 175.900 -0.184 0.000 1.217 25 Y CA 0.573 58.617 58.100 -0.094 0.000 1.506 25 Y CB 0.248 38.678 38.460 -0.049 0.000 1.268 25 Y HN 0.533 nan 8.280 nan 0.000 0.561 26 T N 4.290 118.693 114.554 -0.252 0.000 2.864 26 T HA 0.759 5.110 4.350 0.003 0.000 0.289 26 T C -1.320 173.230 174.700 -0.249 0.000 1.082 26 T CA -0.736 61.148 62.100 -0.361 0.000 1.009 26 T CB 1.829 70.372 68.868 -0.542 0.000 1.234 26 T HN 0.519 nan 8.240 nan 0.000 0.526 27 I N -0.121 120.494 120.570 0.074 0.000 2.800 27 I HA 0.501 4.673 4.170 0.003 0.000 0.294 27 I C 0.258 176.605 176.117 0.385 0.000 1.538 27 I CA 0.369 61.855 61.300 0.310 0.000 1.010 27 I CB 1.389 39.528 38.000 0.231 0.000 1.381 27 I HN 0.931 nan 8.210 nan 0.000 0.462 28 G N 6.103 115.126 108.800 0.371 0.000 2.509 28 G HA2 -0.242 3.720 3.960 0.003 0.000 0.259 28 G HA3 -0.242 3.720 3.960 0.003 0.000 0.259 28 G C 0.088 175.181 174.900 0.321 0.000 1.169 28 G CA 0.109 45.393 45.100 0.306 0.000 0.953 28 G HN 0.750 nan 8.290 nan 0.000 0.563 29 I N 2.892 123.664 120.570 0.336 0.000 2.664 29 I HA 0.408 4.580 4.170 0.003 0.000 0.291 29 I C 1.544 177.913 176.117 0.421 0.000 1.120 29 I CA 0.874 62.363 61.300 0.316 0.000 1.503 29 I CB -0.815 37.344 38.000 0.265 0.000 1.506 29 I HN 1.913 nan 8.210 nan 0.000 0.621 30 G N 2.002 111.044 108.800 0.402 0.000 2.203 30 G HA2 -0.299 3.663 3.960 0.003 0.000 0.231 30 G HA3 -0.299 3.663 3.960 0.003 0.000 0.231 30 G C 0.014 175.079 174.900 0.274 0.000 1.058 30 G CA -0.324 44.977 45.100 0.336 0.000 0.781 30 G HN 0.694 nan 8.290 nan 0.000 0.496 31 H N 0.099 119.280 119.070 0.186 0.000 2.908 31 H HA 0.521 5.078 4.556 0.003 0.000 0.269 31 H C 0.827 176.187 175.328 0.054 0.000 1.303 31 H CA -0.714 55.404 56.048 0.117 0.000 1.341 31 H CB 0.185 30.031 29.762 0.139 0.000 1.519 31 H HN 0.465 nan 8.280 nan 0.000 0.505 32 L N 6.232 127.279 121.223 -0.293 0.000 2.597 32 L HA 0.008 4.350 4.340 0.003 0.000 0.271 32 L C 0.356 177.016 176.870 -0.350 0.000 1.157 32 L CA -0.046 54.642 54.840 -0.255 0.000 0.928 32 L CB 0.226 42.161 42.059 -0.207 0.000 1.216 32 L HN 0.787 nan 8.230 nan 0.000 0.481 33 L N 3.794 124.911 121.223 -0.178 0.000 1.988 33 L HA -0.003 4.339 4.340 0.003 0.000 0.207 33 L C 1.105 177.928 176.870 -0.077 0.000 1.071 33 L CA 1.695 56.468 54.840 -0.111 0.000 0.744 33 L CB -0.336 41.724 42.059 0.002 0.000 0.893 33 L HN 0.873 nan 8.230 nan 0.000 0.433 34 T N -2.242 112.307 114.554 -0.010 0.000 2.775 34 T HA 0.258 4.610 4.350 0.003 0.000 0.320 34 T C -1.155 173.571 174.700 0.043 0.000 1.597 34 T CA -0.904 61.192 62.100 -0.008 0.000 1.022 34 T CB 1.532 70.421 68.868 0.035 0.000 1.485 34 T HN 0.201 nan 8.240 nan 0.000 0.494 35 K N 1.667 122.058 120.400 -0.016 0.000 2.861 35 K HA 0.466 4.787 4.320 0.003 0.000 0.210 35 K C 0.054 176.770 176.600 0.194 0.000 1.112 35 K CA -0.663 55.664 56.287 0.067 0.000 1.076 35 K CB 0.658 32.856 32.500 -0.502 0.000 0.853 35 K HN 0.531 nan 8.250 nan 0.000 0.463 36 S N 0.711 116.515 115.700 0.174 0.000 2.478 36 S HA 0.357 4.829 4.470 0.003 0.000 0.312 36 S C -2.087 172.627 174.600 0.190 0.000 1.094 36 S CA -1.489 56.795 58.200 0.140 0.000 1.081 36 S CB 1.081 64.332 63.200 0.085 0.000 1.007 36 S HN 0.003 nan 8.310 nan 0.000 0.475 37 P HA 0.021 nan 4.420 nan 0.000 0.280 37 P C -0.047 177.373 177.300 0.201 0.000 1.359 37 P CA 0.457 63.646 63.100 0.149 0.000 0.744 37 P CB -0.512 31.233 31.700 0.074 0.000 1.236 38 S N -0.181 115.642 115.700 0.204 0.000 2.454 38 S HA 0.311 4.783 4.470 0.003 0.000 0.306 38 S C 0.789 175.383 174.600 -0.011 0.000 1.100 38 S CA -0.797 57.468 58.200 0.107 0.000 1.087 38 S CB 0.690 63.914 63.200 0.040 0.000 1.019 38 S HN -0.144 nan 8.310 nan 0.000 0.480 39 L N 5.612 126.779 121.223 -0.093 0.000 1.988 39 L HA 0.001 4.343 4.340 0.003 0.000 0.207 39 L C 2.394 179.100 176.870 -0.274 0.000 1.071 39 L CA 1.960 56.584 54.840 -0.360 0.000 0.744 39 L CB -1.451 40.505 42.059 -0.172 0.000 0.893 39 L HN 0.930 nan 8.230 nan 0.000 0.433 40 N N 0.019 118.642 118.700 -0.129 0.000 2.069 40 N HA -0.305 4.437 4.740 0.003 0.000 0.196 40 N C 1.706 177.163 175.510 -0.088 0.000 1.024 40 N CA 2.227 55.225 53.050 -0.086 0.000 0.869 40 N CB -0.074 38.387 38.487 -0.043 0.000 1.035 40 N HN 0.506 nan 8.380 nan 0.000 0.434 41 A N 0.830 123.603 122.820 -0.079 0.000 1.873 41 A HA -0.067 4.254 4.320 0.003 0.000 0.218 41 A C 2.522 180.058 177.584 -0.079 0.000 1.193 41 A CA 2.694 54.698 52.037 -0.055 0.000 0.629 41 A CB -1.253 17.735 19.000 -0.020 0.000 0.826 41 A HN 0.558 nan 8.150 nan 0.000 0.447 42 A N -0.868 121.859 122.820 -0.156 0.000 1.930 42 A HA -0.118 4.203 4.320 0.003 0.000 0.217 42 A C 2.108 179.609 177.584 -0.138 0.000 1.175 42 A CA 1.845 53.780 52.037 -0.171 0.000 0.627 42 A CB -0.402 18.358 19.000 -0.399 0.000 0.815 42 A HN 0.539 nan 8.150 nan 0.000 0.443 43 K N -0.209 120.091 120.400 -0.166 0.000 2.147 43 K HA -0.112 4.209 4.320 0.003 0.000 0.205 43 K C 2.440 179.008 176.600 -0.053 0.000 1.049 43 K CA 1.359 57.585 56.287 -0.101 0.000 0.936 43 K CB -0.110 32.330 32.500 -0.100 0.000 0.722 43 K HN 0.551 nan 8.250 nan 0.000 0.446 44 S N 0.763 116.432 115.700 -0.051 0.000 2.345 44 S HA -0.117 4.354 4.470 0.003 0.000 0.219 44 S C 1.757 176.349 174.600 -0.013 0.000 1.031 44 S CA 0.905 59.089 58.200 -0.027 0.000 0.984 44 S CB -0.120 63.065 63.200 -0.024 0.000 0.874 44 S HN 0.144 nan 8.310 nan 0.000 0.451 45 E N 1.302 121.494 120.200 -0.015 0.000 2.097 45 E HA -0.130 4.222 4.350 0.003 0.000 0.196 45 E C 1.946 178.561 176.600 0.026 0.000 1.000 45 E CA 1.036 57.438 56.400 0.003 0.000 0.804 45 E CB -0.933 28.765 29.700 -0.003 0.000 0.740 45 E HN 0.522 nan 8.360 nan 0.000 0.454 46 L N 1.805 123.041 121.223 0.022 0.000 1.924 46 L HA -0.247 4.095 4.340 0.003 0.000 0.222 46 L C 1.775 178.667 176.870 0.038 0.000 1.081 46 L CA 2.252 57.120 54.840 0.046 0.000 0.780 46 L CB -0.775 41.301 42.059 0.029 0.000 0.891 46 L HN -0.003 nan 8.230 nan 0.000 0.434 47 D N -0.331 120.080 120.400 0.019 0.000 2.191 47 D HA -0.274 4.367 4.640 0.003 0.000 0.190 47 D C 2.176 178.484 176.300 0.014 0.000 1.007 47 D CA 1.622 55.630 54.000 0.013 0.000 0.865 47 D CB -0.215 40.587 40.800 0.004 0.000 0.929 47 D HN 0.363 nan 8.370 nan 0.000 0.447 48 K N 0.310 120.718 120.400 0.015 0.000 2.032 48 K HA -0.121 4.201 4.320 0.003 0.000 0.209 48 K C 2.107 178.721 176.600 0.022 0.000 1.048 48 K CA 1.171 57.467 56.287 0.015 0.000 0.927 48 K CB -0.248 32.261 32.500 0.014 0.000 0.712 48 K HN 0.086 nan 8.250 nan 0.000 0.441 49 A N 1.434 124.277 122.820 0.038 0.000 1.858 49 A HA -0.177 4.145 4.320 0.003 0.000 0.216 49 A C 2.142 179.740 177.584 0.023 0.000 1.190 49 A CA 2.012 54.079 52.037 0.051 0.000 0.617 49 A CB -0.513 18.553 19.000 0.109 0.000 0.827 49 A HN 0.484 nan 8.150 nan 0.000 0.443 50 I N -4.255 116.328 120.570 0.022 0.000 2.731 50 I HA 0.487 4.658 4.170 0.003 0.000 0.260 50 I C 1.056 177.176 176.117 0.005 0.000 1.138 50 I CA 0.902 62.207 61.300 0.008 0.000 1.461 50 I CB -0.039 37.968 38.000 0.011 0.000 1.128 50 I HN 0.627 nan 8.210 nan 0.000 0.438 51 G N 2.515 111.320 108.800 0.009 0.000 2.858 51 G HA2 0.017 3.978 3.960 0.003 0.000 0.272 51 G HA3 0.017 3.978 3.960 0.003 0.000 0.272 51 G C -0.187 174.715 174.900 0.004 0.000 1.003 51 G CA -0.123 44.980 45.100 0.005 0.000 1.241 51 G HN 1.058 nan 8.290 nan 0.000 0.569 52 R N -1.056 119.446 120.500 0.004 0.000 3.585 52 R HA 0.076 4.417 4.340 0.003 0.000 0.254 52 R C -0.482 175.820 176.300 0.004 0.000 0.845 52 R CA -0.256 55.846 56.100 0.003 0.000 0.762 52 R CB -0.742 29.560 30.300 0.003 0.000 1.536 52 R HN 0.755 nan 8.270 nan 0.000 0.473 53 N N 0.089 118.791 118.700 0.003 0.000 2.802 53 N HA 0.201 4.943 4.740 0.003 0.000 0.288 53 N C 0.618 176.132 175.510 0.006 0.000 1.268 53 N CA -0.122 52.930 53.050 0.003 0.000 1.035 53 N CB 0.276 38.764 38.487 0.002 0.000 1.353 53 N HN 0.621 nan 8.380 nan 0.000 0.522 54 C N -1.206 118.099 119.300 0.009 0.000 2.413 54 C HA -0.043 4.419 4.460 0.003 0.000 0.277 54 C C 1.182 176.180 174.990 0.013 0.000 1.265 54 C CA -0.117 58.910 59.018 0.014 0.000 1.752 54 C CB -1.735 26.018 27.740 0.022 0.000 1.998 54 C HN 0.814 nan 8.230 nan 0.000 0.489 55 N N 0.193 118.897 118.700 0.007 0.000 2.738 55 N HA -0.040 4.701 4.740 0.003 0.000 0.249 55 N C 0.694 176.209 175.510 0.008 0.000 1.047 55 N CA 1.368 54.419 53.050 0.003 0.000 0.707 55 N CB -1.197 37.293 38.487 0.004 0.000 0.937 55 N HN 1.290 nan 8.380 nan 0.000 0.545 56 G N -2.751 106.056 108.800 0.010 0.000 2.199 56 G HA2 -0.210 3.752 3.960 0.003 0.000 0.254 56 G HA3 -0.210 3.752 3.960 0.003 0.000 0.254 56 G C -0.072 174.858 174.900 0.052 0.000 0.982 56 G CA 0.265 45.379 45.100 0.023 0.000 0.632 56 G HN 0.939 nan 8.290 nan 0.000 0.529 57 V N 1.208 121.151 119.914 0.047 0.000 2.808 57 V HA 0.749 4.871 4.120 0.003 0.000 0.308 57 V C 0.016 176.141 176.094 0.051 0.000 1.099 57 V CA -0.318 62.016 62.300 0.057 0.000 0.920 57 V CB 1.859 33.711 31.823 0.047 0.000 1.014 57 V HN 0.822 nan 8.190 nan 0.000 0.425 58 I N 0.827 121.435 120.570 0.063 0.000 3.108 58 I HA 0.844 5.016 4.170 0.003 0.000 0.312 58 I C 0.287 176.433 176.117 0.049 0.000 1.095 58 I CA -0.665 60.667 61.300 0.053 0.000 1.000 58 I CB 2.099 40.135 38.000 0.061 0.000 1.229 58 I HN 0.630 nan 8.210 nan 0.000 0.454 59 T N -0.065 114.510 114.554 0.035 0.000 2.868 59 T HA 0.217 4.568 4.350 0.003 0.000 0.292 59 T C 0.973 175.696 174.700 0.038 0.000 1.028 59 T CA -0.322 61.795 62.100 0.028 0.000 1.059 59 T CB 0.902 69.777 68.868 0.011 0.000 0.991 59 T HN 0.766 nan 8.240 nan 0.000 0.531 60 K N 0.791 121.214 120.400 0.038 0.000 2.152 60 K HA -0.115 4.207 4.320 0.003 0.000 0.206 60 K C 1.333 177.948 176.600 0.025 0.000 1.048 60 K CA 1.597 57.922 56.287 0.063 0.000 0.933 60 K CB -0.471 32.063 32.500 0.057 0.000 0.721 60 K HN 0.668 nan 8.250 nan 0.000 0.447 61 D N 0.289 120.673 120.400 -0.027 0.000 2.213 61 D HA -0.056 4.586 4.640 0.003 0.000 0.205 61 D C 1.635 177.885 176.300 -0.083 0.000 0.961 61 D CA 0.635 54.580 54.000 -0.091 0.000 0.853 61 D CB 0.163 40.920 40.800 -0.071 0.000 0.967 61 D HN 0.311 nan 8.370 nan 0.000 0.496 62 E N 0.166 120.349 120.200 -0.028 0.000 2.150 62 E HA -0.077 4.275 4.350 0.003 0.000 0.193 62 E C 1.837 178.439 176.600 0.004 0.000 0.985 62 E CA 0.744 57.136 56.400 -0.012 0.000 0.814 62 E CB 0.141 29.847 29.700 0.010 0.000 0.752 62 E HN 0.166 nan 8.360 nan 0.000 0.466 63 A N 1.030 123.875 122.820 0.041 0.000 1.935 63 A HA -0.152 4.170 4.320 0.003 0.000 0.214 63 A C 1.985 179.654 177.584 0.142 0.000 1.178 63 A CA 1.068 53.178 52.037 0.122 0.000 0.640 63 A CB -0.264 18.856 19.000 0.199 0.000 0.825 63 A HN 0.246 nan 8.150 nan 0.000 0.447 64 E N 0.635 120.790 120.200 -0.076 0.000 2.049 64 E HA -0.332 4.019 4.350 0.003 0.000 0.198 64 E C 1.975 178.524 176.600 -0.084 0.000 1.007 64 E CA 1.957 58.074 56.400 -0.471 0.000 0.809 64 E CB -0.189 28.896 29.700 -1.024 0.000 0.749 64 E HN 0.512 nan 8.360 nan 0.000 0.450 65 K N 0.761 121.109 120.400 -0.087 0.000 2.001 65 K HA -0.204 4.118 4.320 0.003 0.000 0.214 65 K C 2.181 178.775 176.600 -0.011 0.000 1.050 65 K CA 2.100 58.363 56.287 -0.041 0.000 0.934 65 K CB -0.585 31.883 32.500 -0.054 0.000 0.718 65 K HN 0.267 nan 8.250 nan 0.000 0.443 66 L N -0.144 121.057 121.223 -0.037 0.000 1.990 66 L HA -0.172 4.170 4.340 0.003 0.000 0.213 66 L C 2.505 179.364 176.870 -0.018 0.000 1.072 66 L CA 1.824 56.572 54.840 -0.153 0.000 0.755 66 L CB -0.796 41.056 42.059 -0.345 0.000 0.889 66 L HN 0.256 nan 8.230 nan 0.000 0.432 67 F N 1.199 121.173 119.950 0.040 0.000 2.087 67 F HA -0.329 4.200 4.527 0.003 0.000 0.299 67 F C 2.256 178.144 175.800 0.147 0.000 1.100 67 F CA 2.207 60.317 58.000 0.183 0.000 1.226 67 F CB -0.553 38.642 39.000 0.325 0.000 0.983 67 F HN 0.130 nan 8.300 nan 0.000 0.479 68 N N -0.229 118.559 118.700 0.147 0.000 2.043 68 N HA -0.264 4.477 4.740 0.003 0.000 0.193 68 N C 1.768 177.227 175.510 -0.085 0.000 1.037 68 N CA 1.562 54.617 53.050 0.008 0.000 0.851 68 N CB -0.354 38.169 38.487 0.061 0.000 1.027 68 N HN 0.513 nan 8.380 nan 0.000 0.422 69 Q N 0.206 119.974 119.800 -0.053 0.000 2.308 69 Q HA -0.158 4.184 4.340 0.003 0.000 0.209 69 Q C 0.616 176.585 176.000 -0.051 0.000 0.985 69 Q CA 1.096 56.870 55.803 -0.048 0.000 0.881 69 Q CB 0.109 28.819 28.738 -0.048 0.000 0.917 69 Q HN 0.405 nan 8.270 nan 0.000 0.443 70 D N -0.985 119.368 120.400 -0.077 0.000 2.301 70 D HA -0.031 4.611 4.640 0.003 0.000 0.206 70 D C 1.715 177.984 176.300 -0.050 0.000 0.979 70 D CA 0.240 54.209 54.000 -0.053 0.000 0.874 70 D CB 0.091 40.899 40.800 0.014 0.000 0.968 70 D HN -0.005 nan 8.370 nan 0.000 0.510 71 V N 1.288 121.120 119.914 -0.137 0.000 2.270 71 V HA -0.221 3.901 4.120 0.003 0.000 0.245 71 V C 1.630 177.716 176.094 -0.013 0.000 1.043 71 V CA 1.800 64.069 62.300 -0.053 0.000 1.014 71 V CB -0.232 31.482 31.823 -0.182 0.000 0.645 71 V HN 0.025 nan 8.190 nan 0.000 0.447 72 D N 0.588 120.967 120.400 -0.036 0.000 2.127 72 D HA -0.221 4.421 4.640 0.003 0.000 0.190 72 D C 2.173 178.456 176.300 -0.029 0.000 1.000 72 D CA 1.969 55.958 54.000 -0.018 0.000 0.839 72 D CB -0.582 40.209 40.800 -0.015 0.000 0.955 72 D HN 0.457 nan 8.370 nan 0.000 0.446 73 A N 0.440 123.237 122.820 -0.038 0.000 1.986 73 A HA -0.098 4.223 4.320 0.003 0.000 0.220 73 A C 2.224 179.768 177.584 -0.067 0.000 1.171 73 A CA 2.514 54.522 52.037 -0.049 0.000 0.640 73 A CB -0.686 18.281 19.000 -0.054 0.000 0.811 73 A HN 0.276 nan 8.150 nan 0.000 0.451 74 A N -1.092 121.688 122.820 -0.066 0.000 1.975 74 A HA 0.222 4.544 4.320 0.003 0.000 0.215 74 A C 2.110 179.645 177.584 -0.081 0.000 1.170 74 A CA 1.304 53.298 52.037 -0.072 0.000 0.656 74 A CB -0.425 18.548 19.000 -0.045 0.000 0.821 74 A HN 0.341 nan 8.150 nan 0.000 0.449 75 V N -0.340 119.522 119.914 -0.086 0.000 2.407 75 V HA -0.138 3.984 4.120 0.003 0.000 0.245 75 V C 2.469 178.453 176.094 -0.183 0.000 1.041 75 V CA 1.740 63.924 62.300 -0.194 0.000 1.040 75 V CB -0.765 30.979 31.823 -0.131 0.000 0.671 75 V HN 0.493 nan 8.190 nan 0.000 0.455 76 R N 0.393 120.834 120.500 -0.098 0.000 2.103 76 R HA -0.178 4.164 4.340 0.003 0.000 0.242 76 R C 2.384 178.637 176.300 -0.079 0.000 1.142 76 R CA 1.772 57.830 56.100 -0.070 0.000 0.960 76 R CB -0.759 29.514 30.300 -0.045 0.000 0.858 76 R HN 0.602 nan 8.270 nan 0.000 0.439 77 G N 0.376 109.123 108.800 -0.087 0.000 2.402 77 G HA2 -0.211 3.751 3.960 0.003 0.000 0.216 77 G HA3 -0.211 3.751 3.960 0.003 0.000 0.216 77 G C 1.386 176.227 174.900 -0.098 0.000 1.162 77 G CA 0.596 45.648 45.100 -0.081 0.000 0.777 77 G HN 0.208 nan 8.290 nan 0.000 0.539 78 I N 0.487 120.964 120.570 -0.155 0.000 2.286 78 I HA -0.111 4.061 4.170 0.003 0.000 0.248 78 I C 2.642 178.662 176.117 -0.163 0.000 1.115 78 I CA 0.604 61.787 61.300 -0.195 0.000 1.392 78 I CB -0.155 37.624 38.000 -0.368 0.000 1.065 78 I HN 0.128 nan 8.210 nan 0.000 0.418 79 L N 0.081 121.206 121.223 -0.163 0.000 2.005 79 L HA -0.146 4.195 4.340 0.003 0.000 0.207 79 L C 2.433 179.283 176.870 -0.035 0.000 1.072 79 L CA 1.312 56.111 54.840 -0.068 0.000 0.744 79 L CB -0.637 41.401 42.059 -0.036 0.000 0.895 79 L HN 0.106 nan 8.230 nan 0.000 0.433 80 R N 0.355 120.830 120.500 -0.042 0.000 2.377 80 R HA -0.077 4.264 4.340 0.003 0.000 0.207 80 R C 0.518 176.803 176.300 -0.024 0.000 1.075 80 R CA 0.105 56.189 56.100 -0.027 0.000 1.035 80 R CB -0.518 29.765 30.300 -0.030 0.000 0.857 80 R HN 0.281 nan 8.270 nan 0.000 0.475 81 N N -0.110 118.573 118.700 -0.028 0.000 2.430 81 N HA 0.153 4.895 4.740 0.003 0.000 0.292 81 N C 0.336 175.843 175.510 -0.004 0.000 1.051 81 N CA -0.033 53.006 53.050 -0.018 0.000 0.917 81 N CB 1.696 40.169 38.487 -0.023 0.000 1.164 81 N HN -0.035 nan 8.380 nan 0.000 0.484 82 A N 4.486 127.306 122.820 -0.000 0.000 1.898 82 A HA -0.092 4.229 4.320 0.003 0.000 0.216 82 A C 1.731 179.322 177.584 0.011 0.000 1.181 82 A CA 1.222 53.263 52.037 0.005 0.000 0.620 82 A CB -0.200 18.801 19.000 0.002 0.000 0.819 82 A HN 0.817 nan 8.150 nan 0.000 0.442 83 K N -0.532 119.874 120.400 0.011 0.000 2.137 83 K HA 0.141 4.462 4.320 0.003 0.000 0.202 83 K C 1.785 178.402 176.600 0.028 0.000 1.052 83 K CA 0.933 57.230 56.287 0.017 0.000 0.961 83 K CB -0.292 32.217 32.500 0.015 0.000 0.741 83 K HN 0.391 nan 8.250 nan 0.000 0.452 84 L N 1.533 122.773 121.223 0.027 0.000 2.095 84 L HA -0.038 4.304 4.340 0.003 0.000 0.204 84 L C 2.640 179.553 176.870 0.071 0.000 1.080 84 L CA 0.950 55.815 54.840 0.042 0.000 0.759 84 L CB -0.272 41.794 42.059 0.013 0.000 0.914 84 L HN 0.104 nan 8.230 nan 0.000 0.439 85 K N 0.114 120.544 120.400 0.050 0.000 2.020 85 K HA -0.206 4.115 4.320 0.003 0.000 0.212 85 K C -0.432 176.239 176.600 0.118 0.000 1.050 85 K CA 2.057 58.392 56.287 0.079 0.000 0.929 85 K CB -1.009 31.518 32.500 0.045 0.000 0.714 85 K HN 0.207 nan 8.250 nan 0.000 0.443 86 P HA -0.145 nan 4.420 nan 0.000 0.213 86 P C 1.669 179.016 177.300 0.079 0.000 1.170 86 P CA 1.176 64.315 63.100 0.066 0.000 0.898 86 P CB -0.145 31.577 31.700 0.037 0.000 0.787 87 V N -0.977 118.984 119.914 0.079 0.000 2.287 87 V HA -0.283 3.839 4.120 0.003 0.000 0.248 87 V C 2.559 178.729 176.094 0.127 0.000 1.053 87 V CA 1.983 64.329 62.300 0.077 0.000 1.027 87 V CB -1.565 30.294 31.823 0.060 0.000 0.646 87 V HN -0.011 nan 8.190 nan 0.000 0.447 88 Y N 1.080 121.408 120.300 0.047 0.000 2.241 88 Y HA -0.281 4.270 4.550 0.001 0.000 0.286 88 Y C 2.350 178.289 175.900 0.065 0.000 1.166 88 Y CA 2.128 60.266 58.100 0.064 0.000 1.203 88 Y CB -0.220 38.275 38.460 0.058 0.000 0.977 88 Y HN 0.358 nan 8.280 nan 0.000 0.529 89 D N -1.301 119.158 120.400 0.099 0.000 2.289 89 D HA -0.088 4.553 4.640 0.003 0.000 0.207 89 D C 2.128 178.421 176.300 -0.011 0.000 0.966 89 D CA 1.290 55.300 54.000 0.018 0.000 0.868 89 D CB -0.053 40.788 40.800 0.069 0.000 0.943 89 D HN 0.495 nan 8.370 nan 0.000 0.514 90 S N -0.235 115.474 115.700 0.015 0.000 2.562 90 S HA 0.070 4.541 4.470 0.003 0.000 0.221 90 S C 1.134 175.770 174.600 0.059 0.000 0.975 90 S CA -0.172 58.045 58.200 0.028 0.000 0.918 90 S CB 0.004 63.218 63.200 0.023 0.000 0.772 90 S HN 0.075 nan 8.310 nan 0.000 0.531 91 L N 2.950 124.181 121.223 0.014 0.000 2.439 91 L HA 0.381 4.723 4.340 0.003 0.000 0.261 91 L C -0.125 176.727 176.870 -0.030 0.000 1.153 91 L CA -0.684 54.176 54.840 0.033 0.000 0.808 91 L CB 0.430 42.487 42.059 -0.004 0.000 1.126 91 L HN 0.361 nan 8.230 nan 0.000 0.460 92 D N 1.281 121.676 120.400 -0.009 0.000 2.185 92 D HA 0.317 4.958 4.640 0.003 0.000 0.247 92 D C 0.695 176.952 176.300 -0.071 0.000 1.027 92 D CA -0.168 53.808 54.000 -0.041 0.000 0.861 92 D CB 1.811 42.592 40.800 -0.032 0.000 1.202 92 D HN 0.595 nan 8.370 nan 0.000 0.453 93 A N 2.250 125.039 122.820 -0.052 0.000 1.670 93 A HA -0.343 3.979 4.320 0.003 0.000 0.312 93 A C 2.094 179.681 177.584 0.004 0.000 3.495 93 A CA 3.110 55.140 52.037 -0.012 0.000 0.917 93 A CB -1.390 17.627 19.000 0.027 0.000 0.783 93 A HN 0.509 nan 8.150 nan 0.000 0.530 94 V N 0.813 120.695 119.914 -0.054 0.000 2.237 94 V HA -0.264 3.857 4.120 0.003 0.000 0.245 94 V C 2.455 178.411 176.094 -0.229 0.000 1.046 94 V CA 2.616 64.800 62.300 -0.194 0.000 1.007 94 V CB -0.812 30.702 31.823 -0.516 0.000 0.638 94 V HN 0.773 nan 8.190 nan 0.000 0.445 95 R N -0.031 120.357 120.500 -0.186 0.000 2.357 95 R HA -0.001 4.341 4.340 0.003 0.000 0.202 95 R C 1.989 178.356 176.300 0.112 0.000 1.047 95 R CA 0.429 56.510 56.100 -0.033 0.000 1.034 95 R CB -0.355 30.024 30.300 0.130 0.000 0.875 95 R HN 0.376 nan 8.270 nan 0.000 0.473 96 R N 0.358 120.876 120.500 0.029 0.000 2.100 96 R HA 0.032 4.373 4.340 0.003 0.000 0.220 96 R C 1.918 178.346 176.300 0.213 0.000 1.091 96 R CA 0.929 57.071 56.100 0.069 0.000 0.986 96 R CB -0.386 29.862 30.300 -0.086 0.000 0.888 96 R HN 0.248 nan 8.270 nan 0.000 0.444 97 C N 0.392 119.774 119.300 0.137 0.000 2.435 97 C HA 0.007 4.469 4.460 0.003 0.000 0.279 97 C C 2.839 177.875 174.990 0.076 0.000 1.321 97 C CA 0.732 59.848 59.018 0.164 0.000 1.752 97 C CB -0.874 27.054 27.740 0.313 0.000 1.959 97 C HN 0.520 nan 8.230 nan 0.000 0.500 98 A N -0.096 122.685 122.820 -0.066 0.000 1.930 98 A HA -0.079 4.243 4.320 0.003 0.000 0.217 98 A C 1.989 179.550 177.584 -0.038 0.000 1.175 98 A CA 1.224 53.107 52.037 -0.256 0.000 0.627 98 A CB -0.552 17.882 19.000 -0.943 0.000 0.815 98 A HN 0.432 nan 8.150 nan 0.000 0.443 99 L N -0.271 121.073 121.223 0.202 0.000 2.093 99 L HA -0.063 4.279 4.340 0.003 0.000 0.208 99 L C 2.160 179.151 176.870 0.201 0.000 1.085 99 L CA 1.454 56.469 54.840 0.292 0.000 0.755 99 L CB -0.726 41.556 42.059 0.372 0.000 0.904 99 L HN 0.396 nan 8.230 nan 0.000 0.435 100 I N -0.526 120.167 120.570 0.205 0.000 2.252 100 I HA -0.262 3.910 4.170 0.003 0.000 0.245 100 I C 2.298 178.553 176.117 0.229 0.000 1.102 100 I CA 1.058 62.488 61.300 0.216 0.000 1.385 100 I CB -0.537 37.583 38.000 0.200 0.000 1.064 100 I HN 0.343 nan 8.210 nan 0.000 0.414 101 N N 0.599 119.372 118.700 0.122 0.000 2.364 101 N HA -0.156 4.586 4.740 0.003 0.000 0.183 101 N C 1.794 177.403 175.510 0.166 0.000 1.022 101 N CA 1.350 54.461 53.050 0.102 0.000 0.883 101 N CB 0.056 38.573 38.487 0.050 0.000 0.965 101 N HN 0.358 nan 8.380 nan 0.000 0.438 102 M N -0.762 118.907 119.600 0.115 0.000 2.325 102 M HA -0.031 4.451 4.480 0.003 0.000 0.265 102 M C 2.052 178.376 176.300 0.040 0.000 1.094 102 M CA 0.464 55.772 55.300 0.014 0.000 1.161 102 M CB 0.201 32.731 32.600 -0.117 0.000 1.358 102 M HN -0.097 nan 8.290 nan 0.000 0.446 103 V N -0.080 119.894 119.914 0.101 0.000 2.307 103 V HA -0.254 3.868 4.120 0.003 0.000 0.245 103 V C 2.018 178.185 176.094 0.121 0.000 1.045 103 V CA 1.778 64.127 62.300 0.081 0.000 1.024 103 V CB -0.532 31.332 31.823 0.068 0.000 0.651 103 V HN 0.307 nan 8.190 nan 0.000 0.449 104 F N 0.455 120.425 119.950 0.032 0.000 2.115 104 F HA -0.315 4.213 4.527 0.002 0.000 0.300 104 F C 2.595 178.436 175.800 0.069 0.000 1.092 104 F CA 2.533 60.565 58.000 0.053 0.000 1.245 104 F CB -0.135 38.914 39.000 0.082 0.000 0.995 104 F HN 0.225 nan 8.300 nan 0.000 0.481 105 Q N 0.118 120.079 119.800 0.269 0.000 2.302 105 Q HA -0.064 4.278 4.340 0.003 0.000 0.202 105 Q C 0.906 176.990 176.000 0.140 0.000 0.936 105 Q CA 1.211 57.141 55.803 0.211 0.000 0.886 105 Q CB 0.173 29.058 28.738 0.244 0.000 0.986 105 Q HN 0.559 nan 8.270 nan 0.000 0.487 106 M N -1.917 117.738 119.600 0.091 0.000 3.262 106 M HA 0.505 4.986 4.480 0.003 0.000 0.450 106 M C 0.344 176.668 176.300 0.041 0.000 1.524 106 M CA -0.180 55.160 55.300 0.067 0.000 0.770 106 M CB 1.135 33.773 32.600 0.063 0.000 1.459 106 M HN 0.041 nan 8.290 nan 0.000 0.517 107 G N 1.232 110.046 108.800 0.024 0.000 2.995 107 G HA2 -0.232 3.730 3.960 0.003 0.000 0.625 107 G HA3 -0.232 3.730 3.960 0.003 0.000 0.625 107 G C 0.430 175.335 174.900 0.008 0.000 1.472 107 G CA 0.488 45.587 45.100 -0.001 0.000 0.998 107 G HN 0.687 nan 8.290 nan 0.000 0.556 108 E N -0.256 119.940 120.200 -0.007 0.000 2.055 108 E HA -0.238 4.114 4.350 0.003 0.000 0.209 108 E C 2.814 179.423 176.600 0.014 0.000 1.036 108 E CA 2.228 58.627 56.400 -0.003 0.000 0.849 108 E CB -0.534 29.154 29.700 -0.020 0.000 0.767 108 E HN 0.655 nan 8.360 nan 0.000 0.461 109 T N 0.299 114.859 114.554 0.009 0.000 2.721 109 T HA -0.196 4.156 4.350 0.003 0.000 0.268 109 T C 1.830 176.550 174.700 0.033 0.000 1.038 109 T CA 1.388 63.497 62.100 0.014 0.000 1.145 109 T CB -0.609 68.263 68.868 0.006 0.000 0.858 109 T HN 0.430 nan 8.240 nan 0.000 0.459 110 G N 0.908 109.738 108.800 0.050 0.000 2.394 110 G HA2 -0.100 3.862 3.960 0.003 0.000 0.214 110 G HA3 -0.100 3.862 3.960 0.003 0.000 0.214 110 G C 1.706 176.715 174.900 0.183 0.000 1.176 110 G CA 0.773 45.931 45.100 0.097 0.000 0.786 110 G HN 0.472 nan 8.290 nan 0.000 0.533 111 V N 1.814 121.799 119.914 0.118 0.000 2.407 111 V HA -0.131 3.990 4.120 0.003 0.000 0.248 111 V C 3.307 179.516 176.094 0.191 0.000 1.055 111 V CA 1.832 64.208 62.300 0.127 0.000 1.049 111 V CB -1.115 30.723 31.823 0.025 0.000 0.662 111 V HN 0.441 nan 8.190 nan 0.000 0.455 112 A N 1.137 124.022 122.820 0.107 0.000 1.940 112 A HA -0.137 4.185 4.320 0.003 0.000 0.219 112 A C 2.403 180.021 177.584 0.057 0.000 1.176 112 A CA 1.999 54.077 52.037 0.068 0.000 0.631 112 A CB -1.274 17.746 19.000 0.033 0.000 0.814 112 A HN 0.569 nan 8.150 nan 0.000 0.446 113 G N -1.594 107.229 108.800 0.037 0.000 2.498 113 G HA2 -0.085 3.877 3.960 0.003 0.000 0.219 113 G HA3 -0.085 3.877 3.960 0.003 0.000 0.219 113 G C 0.662 175.458 174.900 -0.173 0.000 1.119 113 G CA 0.389 45.437 45.100 -0.087 0.000 0.766 113 G HN 0.432 nan 8.290 nan 0.000 0.552 114 F N 2.365 122.292 119.950 -0.038 0.000 2.818 114 F HA 0.162 4.691 4.527 0.002 0.000 0.303 114 F C 2.134 177.914 175.800 -0.034 0.000 1.250 114 F CA -0.081 57.896 58.000 -0.038 0.000 1.409 114 F CB -0.960 38.000 39.000 -0.067 0.000 1.183 114 F HN -0.066 nan 8.300 nan 0.000 0.534 115 T N 0.105 114.678 114.554 0.032 0.000 2.294 115 T HA -0.386 3.966 4.350 0.003 0.000 0.221 115 T C 1.929 176.643 174.700 0.023 0.000 1.526 115 T CA 2.236 64.345 62.100 0.016 0.000 1.180 115 T CB -0.514 68.345 68.868 -0.015 0.000 0.859 115 T HN 0.496 nan 8.240 nan 0.000 0.400 116 N N 0.276 118.985 118.700 0.014 0.000 2.247 116 N HA -0.144 4.598 4.740 0.003 0.000 0.189 116 N C 2.105 177.630 175.510 0.025 0.000 1.009 116 N CA 1.029 54.088 53.050 0.014 0.000 0.872 116 N CB -0.166 38.329 38.487 0.013 0.000 0.980 116 N HN 0.239 nan 8.380 nan 0.000 0.436 117 S N 0.621 116.361 115.700 0.067 0.000 2.371 117 S HA 0.042 4.514 4.470 0.003 0.000 0.224 117 S C 1.865 176.458 174.600 -0.013 0.000 1.029 117 S CA 0.581 58.821 58.200 0.066 0.000 0.978 117 S CB 0.008 63.318 63.200 0.184 0.000 0.833 117 S HN 0.169 nan 8.310 nan 0.000 0.466 118 L N 0.982 122.209 121.223 0.006 0.000 2.093 118 L HA -0.002 4.340 4.340 0.003 0.000 0.208 118 L C 2.648 179.489 176.870 -0.049 0.000 1.085 118 L CA 1.091 55.911 54.840 -0.032 0.000 0.755 118 L CB -0.513 41.550 42.059 0.006 0.000 0.904 118 L HN 0.161 nan 8.230 nan 0.000 0.435 119 R N 0.093 120.572 120.500 -0.035 0.000 2.103 119 R HA -0.189 4.152 4.340 0.003 0.000 0.234 119 R C 2.303 178.551 176.300 -0.087 0.000 1.132 119 R CA 1.888 57.959 56.100 -0.049 0.000 0.925 119 R CB -0.635 29.643 30.300 -0.036 0.000 0.842 119 R HN 0.236 nan 8.270 nan 0.000 0.430 120 M N 0.430 119.977 119.600 -0.090 0.000 2.149 120 M HA -0.194 4.287 4.480 0.003 0.000 0.261 120 M C 2.287 178.452 176.300 -0.225 0.000 1.064 120 M CA 1.588 56.807 55.300 -0.136 0.000 1.102 120 M CB -0.449 32.095 32.600 -0.093 0.000 1.369 120 M HN 0.142 nan 8.290 nan 0.000 0.408 121 L N -0.186 120.925 121.223 -0.187 0.000 1.970 121 L HA -0.294 4.048 4.340 0.003 0.000 0.212 121 L C 2.726 179.431 176.870 -0.274 0.000 1.071 121 L CA 1.673 56.389 54.840 -0.206 0.000 0.751 121 L CB -0.641 41.320 42.059 -0.163 0.000 0.889 121 L HN 0.384 nan 8.230 nan 0.000 0.432 122 Q N -0.495 119.211 119.800 -0.157 0.000 2.045 122 Q HA -0.268 4.074 4.340 0.003 0.000 0.206 122 Q C 1.973 177.861 176.000 -0.187 0.000 0.991 122 Q CA 1.682 57.414 55.803 -0.119 0.000 0.851 122 Q CB -0.065 28.632 28.738 -0.068 0.000 0.911 122 Q HN 0.540 nan 8.270 nan 0.000 0.418 123 Q N 0.276 119.947 119.800 -0.215 0.000 2.515 123 Q HA -0.057 4.285 4.340 0.003 0.000 0.214 123 Q C -0.228 175.542 176.000 -0.383 0.000 0.971 123 Q CA 0.458 56.123 55.803 -0.231 0.000 0.952 123 Q CB 0.122 28.755 28.738 -0.175 0.000 0.999 123 Q HN 0.313 nan 8.270 nan 0.000 0.524 124 K N 0.299 120.315 120.400 -0.640 0.000 3.069 124 K HA -0.198 4.124 4.320 0.003 0.000 0.267 124 K C -0.138 175.684 176.600 -1.295 0.000 1.082 124 K CA 0.529 56.038 56.287 -1.296 0.000 0.782 124 K CB -1.254 30.787 32.500 -0.766 0.000 1.230 124 K HN 0.201 nan 8.250 nan 0.000 0.488 125 R N 0.252 120.287 120.500 -0.774 0.000 4.518 125 R HA 0.087 4.429 4.340 0.003 0.000 0.243 125 R C 0.679 176.846 176.300 -0.222 0.000 1.720 125 R CA -0.228 55.623 56.100 -0.416 0.000 1.526 125 R CB -0.397 29.769 30.300 -0.223 0.000 1.425 125 R HN 0.299 nan 8.270 nan 0.000 0.787 126 W N -0.190 121.108 121.300 -0.004 0.000 2.285 126 W HA -0.320 4.341 4.660 0.002 0.000 0.290 126 W C 1.227 177.762 176.519 0.028 0.000 1.217 126 W CA 0.480 57.833 57.345 0.015 0.000 1.207 126 W CB 0.029 29.503 29.460 0.023 0.000 1.136 126 W HN 0.379 nan 8.180 nan 0.000 0.546 127 D N -1.000 119.519 120.400 0.199 0.000 2.324 127 D HA 0.051 4.693 4.640 0.003 0.000 0.212 127 D C 2.198 178.557 176.300 0.099 0.000 0.984 127 D CA 1.046 55.132 54.000 0.144 0.000 0.885 127 D CB -0.272 40.595 40.800 0.111 0.000 0.996 127 D HN 0.096 nan 8.370 nan 0.000 0.505 128 A N 1.243 124.098 122.820 0.059 0.000 1.969 128 A HA 0.019 4.341 4.320 0.003 0.000 0.218 128 A C 2.234 179.853 177.584 0.058 0.000 1.169 128 A CA 1.767 53.829 52.037 0.042 0.000 0.635 128 A CB -0.315 18.690 19.000 0.008 0.000 0.810 128 A HN 0.210 nan 8.150 nan 0.000 0.445 129 A N -0.006 122.853 122.820 0.065 0.000 1.872 129 A HA 0.233 4.555 4.320 0.003 0.000 0.214 129 A C 2.514 180.181 177.584 0.137 0.000 1.187 129 A CA 1.836 53.919 52.037 0.076 0.000 0.614 129 A CB -1.086 17.934 19.000 0.033 0.000 0.826 129 A HN 1.007 nan 8.150 nan 0.000 0.442 130 A N 0.231 123.157 122.820 0.177 0.000 1.873 130 A HA 0.036 4.357 4.320 0.003 0.000 0.218 130 A C 2.524 180.204 177.584 0.160 0.000 1.193 130 A CA 2.700 54.856 52.037 0.197 0.000 0.629 130 A CB -1.336 17.766 19.000 0.170 0.000 0.826 130 A HN 1.159 nan 8.150 nan 0.000 0.447 131 A N -0.090 122.803 122.820 0.122 0.000 1.849 131 A HA 0.017 4.339 4.320 0.003 0.000 0.216 131 A C 2.538 180.194 177.584 0.120 0.000 1.225 131 A CA 3.037 55.134 52.037 0.099 0.000 0.653 131 A CB -1.547 17.499 19.000 0.076 0.000 0.844 131 A HN 1.532 nan 8.150 nan 0.000 0.453 132 A N -1.288 121.602 122.820 0.116 0.000 2.214 132 A HA -0.105 4.216 4.320 0.003 0.000 0.221 132 A C 2.006 179.715 177.584 0.209 0.000 1.167 132 A CA 1.908 54.026 52.037 0.134 0.000 0.670 132 A CB -0.630 18.432 19.000 0.104 0.000 0.797 132 A HN 0.534 nan 8.150 nan 0.000 0.477 133 L N -2.083 119.285 121.223 0.243 0.000 2.316 133 L HA 0.143 4.485 4.340 0.003 0.000 0.207 133 L C 2.366 179.432 176.870 0.327 0.000 1.070 133 L CA 0.600 55.663 54.840 0.371 0.000 0.820 133 L CB -0.244 42.091 42.059 0.460 0.000 0.992 133 L HN 0.272 nan 8.230 nan 0.000 0.466 134 A N 0.138 123.079 122.820 0.202 0.000 2.176 134 A HA 0.289 4.611 4.320 0.003 0.000 0.214 134 A C 1.527 179.173 177.584 0.104 0.000 1.327 134 A CA 1.113 53.215 52.037 0.108 0.000 1.015 134 A CB -0.680 18.356 19.000 0.061 0.000 0.818 134 A HN 0.399 nan 8.150 nan 0.000 0.500 135 A N -1.602 121.311 122.820 0.155 0.000 2.474 135 A HA 0.676 4.998 4.320 0.003 0.000 0.221 135 A C 1.080 178.754 177.584 0.151 0.000 1.298 135 A CA 0.687 52.798 52.037 0.124 0.000 1.008 135 A CB -0.179 18.884 19.000 0.105 0.000 1.217 135 A HN 1.033 nan 8.150 nan 0.000 0.553 136 A N -0.128 122.842 122.820 0.249 0.000 2.354 136 A HA 0.621 4.942 4.320 0.003 0.000 0.269 136 A C 1.609 179.379 177.584 0.310 0.000 1.109 136 A CA 0.324 52.552 52.037 0.318 0.000 0.800 136 A CB 0.206 19.572 19.000 0.609 0.000 1.045 136 A HN 1.452 nan 8.150 nan 0.000 0.489 137 A N 1.559 124.527 122.820 0.246 0.000 1.935 137 A HA -0.312 4.010 4.320 0.003 0.000 0.224 137 A C 1.859 179.606 177.584 0.273 0.000 1.324 137 A CA 2.719 54.885 52.037 0.215 0.000 0.686 137 A CB -1.570 17.546 19.000 0.194 0.000 0.837 137 A HN 1.558 nan 8.150 nan 0.000 0.481 138 W N 0.357 121.771 121.300 0.190 0.000 2.289 138 W HA -0.256 4.406 4.660 0.004 0.000 0.331 138 W C 2.504 179.090 176.519 0.111 0.000 1.283 138 W CA 2.889 60.338 57.345 0.174 0.000 1.252 138 W CB -0.882 28.727 29.460 0.247 0.000 1.153 138 W HN 0.437 nan 8.180 nan 0.000 0.467 139 A N 0.399 123.115 122.820 -0.172 0.000 2.070 139 A HA 0.028 4.349 4.320 0.003 0.000 0.220 139 A C 2.095 179.579 177.584 -0.166 0.000 1.159 139 A CA 2.566 54.382 52.037 -0.369 0.000 0.656 139 A CB -1.438 17.392 19.000 -0.283 0.000 0.800 139 A HN 0.539 nan 8.150 nan 0.000 0.453 140 A N 0.176 122.973 122.820 -0.038 0.000 1.845 140 A HA 0.145 4.467 4.320 0.003 0.000 0.215 140 A C 2.563 180.132 177.584 -0.025 0.000 1.195 140 A CA 2.237 54.267 52.037 -0.013 0.000 0.616 140 A CB -1.322 17.700 19.000 0.035 0.000 0.832 140 A HN 1.129 nan 8.150 nan 0.000 0.443 141 A N -0.662 122.164 122.820 0.010 0.000 1.859 141 A HA -0.105 4.216 4.320 0.003 0.000 0.218 141 A C 1.698 179.277 177.584 -0.009 0.000 1.209 141 A CA 2.565 54.623 52.037 0.035 0.000 0.639 141 A CB -1.286 17.789 19.000 0.124 0.000 0.835 141 A HN 1.039 nan 8.150 nan 0.000 0.450 142 T N -4.274 110.226 114.554 -0.090 0.000 3.514 142 T HA 0.490 4.841 4.350 0.003 0.000 0.259 142 T C -1.971 172.600 174.700 -0.216 0.000 1.466 142 T CA -1.105 60.932 62.100 -0.106 0.000 1.562 142 T CB 1.135 69.994 68.868 -0.014 0.000 0.924 142 T HN 0.156 nan 8.240 nan 0.000 0.678 143 P HA -0.221 nan 4.420 nan 0.000 0.220 143 P C 1.461 178.652 177.300 -0.181 0.000 1.155 143 P CA 1.356 64.345 63.100 -0.184 0.000 0.880 143 P CB 0.155 31.787 31.700 -0.113 0.000 0.790 144 N N -1.049 117.572 118.700 -0.132 0.000 2.081 144 N HA -0.092 4.650 4.740 0.003 0.000 0.191 144 N C 1.920 177.351 175.510 -0.131 0.000 1.053 144 N CA 0.901 53.881 53.050 -0.117 0.000 0.846 144 N CB -0.739 37.701 38.487 -0.079 0.000 1.032 144 N HN 0.030 nan 8.380 nan 0.000 0.431 145 R N 1.021 121.472 120.500 -0.081 0.000 2.136 145 R HA -0.213 4.128 4.340 0.003 0.000 0.242 145 R C 2.256 178.508 176.300 -0.079 0.000 1.131 145 R CA 1.944 58.036 56.100 -0.012 0.000 0.937 145 R CB -0.539 29.810 30.300 0.082 0.000 0.863 145 R HN 0.264 nan 8.270 nan 0.000 0.435 146 A N 1.018 123.663 122.820 -0.292 0.000 1.906 146 A HA -0.354 3.968 4.320 0.003 0.000 0.222 146 A C 2.004 179.324 177.584 -0.441 0.000 1.282 146 A CA 2.462 54.045 52.037 -0.756 0.000 0.675 146 A CB -0.669 17.746 19.000 -0.975 0.000 0.838 146 A HN 0.430 nan 8.150 nan 0.000 0.469 147 K N -1.212 119.017 120.400 -0.286 0.000 1.978 147 K HA -0.152 4.169 4.320 0.003 0.000 0.214 147 K C 2.384 178.897 176.600 -0.145 0.000 1.049 147 K CA 1.608 57.786 56.287 -0.182 0.000 0.939 147 K CB -0.298 32.107 32.500 -0.157 0.000 0.721 147 K HN 0.400 nan 8.250 nan 0.000 0.441 148 R N 0.612 120.996 120.500 -0.193 0.000 2.134 148 R HA -0.193 4.149 4.340 0.003 0.000 0.248 148 R C 2.346 178.566 176.300 -0.134 0.000 1.143 148 R CA 1.827 57.740 56.100 -0.311 0.000 0.957 148 R CB -0.726 29.243 30.300 -0.551 0.000 0.867 148 R HN 0.065 nan 8.270 nan 0.000 0.441 149 V N 1.269 121.199 119.914 0.026 0.000 2.343 149 V HA -0.223 3.899 4.120 0.003 0.000 0.247 149 V C 2.197 178.263 176.094 -0.046 0.000 1.051 149 V CA 1.697 64.032 62.300 0.057 0.000 1.036 149 V CB -0.314 31.652 31.823 0.238 0.000 0.654 149 V HN 0.322 nan 8.190 nan 0.000 0.451 150 I N 0.230 120.848 120.570 0.080 0.000 2.493 150 I HA -0.188 3.984 4.170 0.003 0.000 0.254 150 I C 2.362 178.521 176.117 0.070 0.000 1.160 150 I CA 1.638 63.034 61.300 0.160 0.000 1.445 150 I CB -0.783 37.321 38.000 0.173 0.000 1.086 150 I HN 0.389 nan 8.210 nan 0.000 0.433 151 T N -0.354 114.183 114.554 -0.029 0.000 2.812 151 T HA -0.120 4.231 4.350 0.003 0.000 0.264 151 T C 1.896 176.538 174.700 -0.097 0.000 1.042 151 T CA 1.764 63.832 62.100 -0.054 0.000 1.140 151 T CB -0.628 68.183 68.868 -0.096 0.000 0.870 151 T HN 0.327 nan 8.240 nan 0.000 0.445 152 T N 1.906 116.366 114.554 -0.157 0.000 2.778 152 T HA -0.071 4.281 4.350 0.003 0.000 0.269 152 T C 1.426 175.952 174.700 -0.291 0.000 1.050 152 T CA 1.080 63.007 62.100 -0.289 0.000 1.137 152 T CB -0.481 68.174 68.868 -0.356 0.000 0.860 152 T HN 0.280 nan 8.240 nan 0.000 0.468 153 F N 0.833 120.728 119.950 -0.091 0.000 2.335 153 F HA 0.291 4.820 4.527 0.003 0.000 0.296 153 F C 2.426 178.143 175.800 -0.140 0.000 1.091 153 F CA -0.247 57.693 58.000 -0.100 0.000 1.399 153 F CB -0.482 38.556 39.000 0.064 0.000 1.067 153 F HN -0.034 nan 8.300 nan 0.000 0.520 154 R N 0.160 120.718 120.500 0.097 0.000 2.089 154 R HA -0.143 4.198 4.340 0.003 0.000 0.222 154 R C 2.571 178.794 176.300 -0.129 0.000 1.151 154 R CA 2.418 58.546 56.100 0.047 0.000 0.908 154 R CB -0.940 29.389 30.300 0.047 0.000 0.813 154 R HN 0.335 nan 8.270 nan 0.000 0.440 155 T N -2.241 112.228 114.554 -0.142 0.000 2.502 155 T HA -0.083 4.268 4.350 0.003 0.000 0.258 155 T C 1.350 175.845 174.700 -0.342 0.000 1.146 155 T CA 1.933 63.913 62.100 -0.201 0.000 1.208 155 T CB -0.643 68.130 68.868 -0.158 0.000 0.864 155 T HN 0.602 nan 8.240 nan 0.000 0.402 156 G N 0.595 109.170 108.800 -0.375 0.000 2.145 156 G HA2 0.030 3.992 3.960 0.003 0.000 0.145 156 G HA3 0.030 3.992 3.960 0.003 0.000 0.145 156 G C 0.239 174.890 174.900 -0.415 0.000 1.017 156 G CA 0.618 45.453 45.100 -0.442 0.000 0.682 156 G HN 1.515 nan 8.290 nan 0.000 0.504 157 T N -3.610 110.702 114.554 -0.404 0.000 2.909 157 T HA 0.518 4.869 4.350 0.003 0.000 0.299 157 T C 0.437 174.928 174.700 -0.348 0.000 1.073 157 T CA -0.616 61.274 62.100 -0.350 0.000 0.999 157 T CB 1.293 70.065 68.868 -0.160 0.000 1.098 157 T HN 0.355 nan 8.240 nan 0.000 0.477 158 W N 1.248 122.551 121.300 0.004 0.000 3.316 158 W HA 0.161 4.822 4.660 0.002 0.000 0.258 158 W C 0.941 177.493 176.519 0.055 0.000 1.330 158 W CA -0.414 56.962 57.345 0.053 0.000 1.595 158 W CB -0.472 29.009 29.460 0.035 0.000 1.088 158 W HN 0.777 nan 8.180 nan 0.000 0.734 159 D N 1.103 121.575 120.400 0.120 0.000 2.108 159 D HA -0.256 4.386 4.640 0.003 0.000 0.190 159 D C 2.313 178.637 176.300 0.040 0.000 0.995 159 D CA 2.202 56.239 54.000 0.062 0.000 0.834 159 D CB -0.935 39.863 40.800 -0.004 0.000 0.967 159 D HN 0.119 nan 8.370 nan 0.000 0.446 160 A N -0.613 122.188 122.820 -0.032 0.000 2.139 160 A HA -0.206 4.116 4.320 0.003 0.000 0.221 160 A C 1.144 178.542 177.584 -0.310 0.000 1.159 160 A CA 1.333 53.245 52.037 -0.208 0.000 0.662 160 A CB -0.710 18.096 19.000 -0.323 0.000 0.796 160 A HN 0.414 nan 8.150 nan 0.000 0.463 161 Y N -0.640 119.714 120.300 0.090 0.000 2.641 161 Y HA 0.222 4.774 4.550 0.003 0.000 0.248 161 Y C 0.757 176.680 175.900 0.039 0.000 1.170 161 Y CA -0.283 57.858 58.100 0.069 0.000 1.201 161 Y CB 0.294 38.820 38.460 0.110 0.000 1.232 161 Y HN 0.374 nan 8.280 nan 0.000 0.537 162 K N 0.000 120.499 120.400 0.165 0.000 2.780 162 K HA 0.000 4.322 4.320 0.003 0.000 0.191 162 K CA 0.000 56.348 56.287 0.101 0.000 0.838 162 K CB 0.000 32.569 32.500 0.114 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543