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 3htg_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPDLN AAKSELDKAI DATA SEQUENCE GRNCNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRCAAI DATA SEQUENCE NQVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPDRAKRVI 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 0.000 175.809 176.300 -0.818 0.000 1.140 1 M CA 0.000 54.757 55.300 -0.904 0.000 0.988 1 M CB 0.000 31.507 32.600 -1.822 0.000 1.302 2 N N 0.068 118.378 118.700 -0.651 0.000 3.039 2 N HA 0.555 5.294 4.740 -0.001 0.000 0.257 2 N C 0.082 175.459 175.510 -0.222 0.000 1.497 2 N CA -0.864 52.028 53.050 -0.263 0.000 0.861 2 N CB 0.778 39.239 38.487 -0.042 0.000 1.479 2 N HN 0.453 nan 8.380 nan 0.000 0.547 3 I N -0.388 120.143 120.570 -0.064 0.000 2.264 3 I HA 0.025 4.194 4.170 -0.001 0.000 0.248 3 I C 1.046 176.994 176.117 -0.282 0.000 1.111 3 I CA 1.371 62.565 61.300 -0.177 0.000 1.382 3 I CB -0.489 37.362 38.000 -0.248 0.000 1.060 3 I HN 0.596 nan 8.210 nan 0.000 0.418 4 F N 0.899 120.774 119.950 -0.125 0.000 2.113 4 F HA -0.141 4.384 4.527 -0.003 0.000 0.297 4 F C 2.522 178.365 175.800 0.071 0.000 1.103 4 F CA 1.742 59.721 58.000 -0.035 0.000 1.248 4 F CB -0.701 38.255 39.000 -0.073 0.000 0.999 4 F HN 0.088 nan 8.300 nan 0.000 0.475 5 E N -0.170 120.087 120.200 0.095 0.000 2.106 5 E HA -0.243 4.106 4.350 -0.001 0.000 0.192 5 E C 2.215 178.752 176.600 -0.106 0.000 0.984 5 E CA 1.139 57.524 56.400 -0.024 0.000 0.806 5 E CB -0.241 29.376 29.700 -0.138 0.000 0.750 5 E HN 0.420 nan 8.360 nan 0.000 0.458 6 M N 0.616 120.069 119.600 -0.244 0.000 2.067 6 M HA -0.174 4.306 4.480 -0.001 0.000 0.260 6 M C 2.131 178.346 176.300 -0.143 0.000 1.069 6 M CA 1.488 56.566 55.300 -0.371 0.000 1.117 6 M CB 0.005 32.322 32.600 -0.472 0.000 1.334 6 M HN 0.124 nan 8.290 nan 0.000 0.407 7 L N -0.267 120.899 121.223 -0.096 0.000 2.141 7 L HA -0.187 4.153 4.340 -0.001 0.000 0.209 7 L C 2.602 179.421 176.870 -0.085 0.000 1.094 7 L CA 0.838 55.622 54.840 -0.093 0.000 0.763 7 L CB -0.563 41.371 42.059 -0.208 0.000 0.908 7 L HN 0.321 nan 8.230 nan 0.000 0.437 8 R N 0.944 121.428 120.500 -0.026 0.000 2.081 8 R HA -0.150 4.189 4.340 -0.001 0.000 0.235 8 R C 1.986 178.252 176.300 -0.057 0.000 1.131 8 R CA 1.699 57.724 56.100 -0.124 0.000 0.960 8 R CB -0.607 29.677 30.300 -0.026 0.000 0.856 8 R HN 0.271 nan 8.270 nan 0.000 0.436 9 I N 0.501 121.078 120.570 0.013 0.000 2.179 9 I HA -0.256 3.914 4.170 -0.001 0.000 0.242 9 I C 1.453 177.614 176.117 0.073 0.000 1.088 9 I CA 1.685 63.024 61.300 0.065 0.000 1.357 9 I CB -0.312 37.794 38.000 0.175 0.000 1.051 9 I HN 0.185 nan 8.210 nan 0.000 0.409 10 D N 0.261 120.726 120.400 0.107 0.000 2.183 10 D HA -0.117 4.522 4.640 -0.001 0.000 0.203 10 D C 2.036 178.379 176.300 0.071 0.000 0.969 10 D CA 0.997 55.066 54.000 0.115 0.000 0.842 10 D CB -0.044 40.858 40.800 0.170 0.000 0.957 10 D HN 0.348 nan 8.370 nan 0.000 0.484 11 E N -0.046 120.168 120.200 0.023 0.000 2.389 11 E HA 0.226 4.575 4.350 -0.001 0.000 0.199 11 E C 1.341 177.946 176.600 0.008 0.000 0.978 11 E CA 0.414 56.843 56.400 0.049 0.000 0.912 11 E CB 0.824 30.548 29.700 0.041 0.000 0.907 11 E HN 0.175 nan 8.360 nan 0.000 0.494 12 G N 1.654 110.424 108.800 -0.050 0.000 2.750 12 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.228 12 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.228 12 G C -0.929 173.908 174.900 -0.104 0.000 1.367 12 G CA -0.107 44.944 45.100 -0.081 0.000 0.871 12 G HN 0.182 nan 8.290 nan 0.000 0.560 13 L N -0.062 121.097 121.223 -0.106 0.000 2.482 13 L HA 0.848 5.187 4.340 -0.001 0.000 0.269 13 L C -0.173 176.644 176.870 -0.089 0.000 0.967 13 L CA -0.632 54.160 54.840 -0.081 0.000 0.851 13 L CB 1.632 43.648 42.059 -0.071 0.000 1.242 13 L HN 0.819 nan 8.230 nan 0.000 0.404 14 R N 5.285 125.751 120.500 -0.056 0.000 2.575 14 R HA 0.514 4.853 4.340 -0.001 0.000 0.293 14 R C -0.019 176.325 176.300 0.073 0.000 0.983 14 R CA -0.730 55.333 56.100 -0.062 0.000 0.887 14 R CB 2.009 32.130 30.300 -0.299 0.000 1.184 14 R HN 0.700 nan 8.270 nan 0.000 0.445 15 L N 1.343 122.599 121.223 0.054 0.000 2.585 15 L HA 0.221 4.561 4.340 -0.001 0.000 0.226 15 L C 0.200 177.123 176.870 0.088 0.000 1.113 15 L CA 0.699 55.580 54.840 0.068 0.000 0.876 15 L CB -0.012 42.069 42.059 0.036 0.000 1.072 15 L HN 0.338 nan 8.230 nan 0.000 0.468 16 K N 0.515 120.984 120.400 0.116 0.000 2.267 16 K HA 0.487 4.806 4.320 -0.001 0.000 0.246 16 K C -0.356 176.369 176.600 0.208 0.000 0.954 16 K CA -0.926 55.435 56.287 0.122 0.000 0.824 16 K CB 2.685 35.240 32.500 0.091 0.000 1.167 16 K HN -0.112 nan 8.250 nan 0.000 0.431 17 I N 3.354 124.013 120.570 0.149 0.000 2.752 17 I HA -0.110 4.059 4.170 -0.001 0.000 0.289 17 I C -0.179 176.094 176.117 0.262 0.000 1.197 17 I CA 0.512 61.902 61.300 0.150 0.000 1.432 17 I CB -0.300 37.723 38.000 0.038 0.000 1.359 17 I HN 0.555 nan 8.210 nan 0.000 0.571 18 Y N 4.249 124.648 120.300 0.165 0.000 2.638 18 Y HA 0.646 5.196 4.550 0.000 0.000 0.339 18 Y C -1.118 174.887 175.900 0.175 0.000 1.084 18 Y CA -1.586 56.605 58.100 0.152 0.000 1.068 18 Y CB 0.943 39.456 38.460 0.089 0.000 1.294 18 Y HN 0.253 nan 8.280 nan 0.000 0.480 19 K N 2.348 122.854 120.400 0.178 0.000 2.183 19 K HA 0.196 4.515 4.320 -0.001 0.000 0.274 19 K C -0.813 175.835 176.600 0.081 0.000 1.009 19 K CA -0.822 55.454 56.287 -0.019 0.000 0.888 19 K CB 0.958 33.406 32.500 -0.087 0.000 1.078 19 K HN 0.815 nan 8.250 nan 0.000 0.459 20 D N 1.014 121.390 120.400 -0.041 0.000 2.356 20 D HA -0.028 4.611 4.640 -0.001 0.000 0.258 20 D C 0.608 176.925 176.300 0.028 0.000 1.279 20 D CA -0.165 53.880 54.000 0.074 0.000 1.016 20 D CB 0.135 40.963 40.800 0.047 0.000 1.107 20 D HN 0.378 nan 8.370 nan 0.000 0.544 21 T N -0.737 113.844 114.554 0.044 0.000 2.962 21 T HA -0.082 4.267 4.350 -0.001 0.000 0.270 21 T C 0.986 175.635 174.700 -0.085 0.000 1.088 21 T CA 0.919 63.019 62.100 -0.000 0.000 1.127 21 T CB -0.086 68.799 68.868 0.028 0.000 0.883 21 T HN 0.411 nan 8.240 nan 0.000 0.493 22 E N 0.243 120.343 120.200 -0.166 0.000 2.479 22 E HA 0.228 4.577 4.350 -0.001 0.000 0.193 22 E C 1.572 177.780 176.600 -0.655 0.000 1.049 22 E CA 0.275 56.444 56.400 -0.384 0.000 0.870 22 E CB 0.201 29.642 29.700 -0.432 0.000 0.944 22 E HN 0.568 nan 8.360 nan 0.000 0.492 23 G N 1.101 109.645 108.800 -0.426 0.000 2.141 23 G HA2 -0.289 3.671 3.960 -0.001 0.000 0.242 23 G HA3 -0.289 3.671 3.960 -0.001 0.000 0.242 23 G C -0.081 174.575 174.900 -0.406 0.000 0.982 23 G CA -0.014 44.852 45.100 -0.390 0.000 0.662 23 G HN 0.315 nan 8.290 nan 0.000 0.527 24 Y N -0.440 119.739 120.300 -0.201 0.000 2.323 24 Y HA 0.554 5.103 4.550 -0.001 0.000 0.331 24 Y C 0.960 176.703 175.900 -0.261 0.000 1.092 24 Y CA -1.486 56.467 58.100 -0.245 0.000 1.150 24 Y CB 0.850 39.231 38.460 -0.131 0.000 1.200 24 Y HN 0.170 nan 8.280 nan 0.000 0.472 25 Y N 2.026 122.369 120.300 0.071 0.000 2.632 25 Y HA 0.105 4.654 4.550 -0.002 0.000 0.329 25 Y C 0.525 176.342 175.900 -0.139 0.000 1.174 25 Y CA 0.437 58.504 58.100 -0.055 0.000 1.469 25 Y CB 0.381 38.828 38.460 -0.021 0.000 1.242 25 Y HN 0.529 nan 8.280 nan 0.000 0.540 26 T N 4.661 119.123 114.554 -0.154 0.000 2.843 26 T HA 0.656 5.005 4.350 -0.001 0.000 0.302 26 T C -1.271 173.220 174.700 -0.348 0.000 1.232 26 T CA -0.720 61.181 62.100 -0.333 0.000 1.009 26 T CB 2.050 70.552 68.868 -0.610 0.000 1.254 26 T HN 0.544 nan 8.240 nan 0.000 0.504 27 I N -0.327 120.218 120.570 -0.041 0.000 3.195 27 I HA 0.600 4.769 4.170 -0.001 0.000 0.313 27 I C 0.574 176.873 176.117 0.303 0.000 1.237 27 I CA 0.330 61.743 61.300 0.189 0.000 0.963 27 I CB 1.693 39.784 38.000 0.152 0.000 1.278 27 I HN 0.922 nan 8.210 nan 0.000 0.460 28 G N 4.219 113.194 108.800 0.292 0.000 2.531 28 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.274 28 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.274 28 G C -0.163 174.838 174.900 0.168 0.000 1.159 28 G CA 0.264 45.475 45.100 0.186 0.000 0.969 28 G HN 0.723 nan 8.290 nan 0.000 0.554 29 I N 2.691 123.315 120.570 0.090 0.000 2.448 29 I HA 0.473 4.642 4.170 -0.001 0.000 0.284 29 I C 1.391 177.610 176.117 0.170 0.000 1.135 29 I CA 0.658 61.910 61.300 -0.079 0.000 1.207 29 I CB 0.226 37.829 38.000 -0.662 0.000 1.548 29 I HN 1.817 nan 8.210 nan 0.000 0.543 30 G N 2.825 111.806 108.800 0.302 0.000 2.249 30 G HA2 -0.346 3.614 3.960 -0.001 0.000 0.273 30 G HA3 -0.346 3.614 3.960 -0.001 0.000 0.273 30 G C 0.158 175.229 174.900 0.285 0.000 1.036 30 G CA 0.072 45.397 45.100 0.374 0.000 0.824 30 G HN 0.767 nan 8.290 nan 0.000 0.504 31 H N -0.350 118.820 119.070 0.167 0.000 3.004 31 H HA 0.499 5.054 4.556 -0.002 0.000 0.267 31 H C 0.723 176.050 175.328 -0.002 0.000 1.165 31 H CA -0.781 55.312 56.048 0.074 0.000 1.450 31 H CB 0.312 30.133 29.762 0.098 0.000 1.488 31 H HN 0.369 nan 8.280 nan 0.000 0.478 32 L N 5.582 126.558 121.223 -0.412 0.000 2.455 32 L HA 0.056 4.395 4.340 -0.001 0.000 0.272 32 L C -0.109 176.558 176.870 -0.338 0.000 1.174 32 L CA 0.491 55.156 54.840 -0.291 0.000 0.869 32 L CB 0.290 42.204 42.059 -0.242 0.000 1.130 32 L HN 0.853 nan 8.230 nan 0.000 0.474 33 L N 3.069 124.229 121.223 -0.106 0.000 2.200 33 L HA 0.258 4.597 4.340 -0.001 0.000 0.200 33 L C 0.819 177.669 176.870 -0.033 0.000 1.072 33 L CA 0.771 55.604 54.840 -0.012 0.000 0.787 33 L CB -0.038 42.062 42.059 0.070 0.000 0.957 33 L HN 0.810 nan 8.230 nan 0.000 0.459 34 T N -1.990 112.546 114.554 -0.029 0.000 2.827 34 T HA 0.184 4.533 4.350 -0.001 0.000 0.328 34 T C -0.527 174.089 174.700 -0.141 0.000 1.598 34 T CA -0.651 61.411 62.100 -0.062 0.000 1.043 34 T CB 1.432 70.307 68.868 0.012 0.000 1.447 34 T HN -0.020 nan 8.240 nan 0.000 0.491 35 K N 1.009 121.238 120.400 -0.285 0.000 2.404 35 K HA 0.206 4.525 4.320 -0.001 0.000 0.194 35 K C 0.850 177.362 176.600 -0.147 0.000 1.023 35 K CA -0.093 55.868 56.287 -0.542 0.000 1.094 35 K CB 0.349 32.373 32.500 -0.793 0.000 0.841 35 K HN 0.445 nan 8.250 nan 0.000 0.523 36 S N 2.358 118.045 115.700 -0.021 0.000 2.549 36 S HA 0.067 4.536 4.470 -0.001 0.000 0.286 36 S C -1.495 173.203 174.600 0.163 0.000 1.314 36 S CA -1.325 56.914 58.200 0.065 0.000 1.062 36 S CB 0.686 63.926 63.200 0.067 0.000 0.865 36 S HN 0.054 nan 8.310 nan 0.000 0.498 37 P HA 0.070 nan 4.420 nan 0.000 0.245 37 P C -0.207 177.275 177.300 0.303 0.000 1.212 37 P CA 0.204 63.408 63.100 0.174 0.000 0.774 37 P CB -0.111 31.648 31.700 0.097 0.000 0.999 38 D N 0.609 121.147 120.400 0.230 0.000 2.339 38 D HA 0.029 4.668 4.640 -0.001 0.000 0.241 38 D C 1.136 177.477 176.300 0.068 0.000 1.183 38 D CA -0.418 53.667 54.000 0.142 0.000 0.859 38 D CB 0.701 41.541 40.800 0.067 0.000 1.067 38 D HN -0.208 nan 8.370 nan 0.000 0.484 39 L N 5.288 126.471 121.223 -0.067 0.000 2.127 39 L HA -0.153 4.186 4.340 -0.001 0.000 0.211 39 L C 1.477 178.184 176.870 -0.273 0.000 1.089 39 L CA 1.621 56.179 54.840 -0.469 0.000 0.757 39 L CB -0.530 41.302 42.059 -0.379 0.000 0.899 39 L HN 0.386 nan 8.230 nan 0.000 0.434 40 N N 0.185 118.811 118.700 -0.123 0.000 2.166 40 N HA -0.140 4.599 4.740 -0.001 0.000 0.186 40 N C 1.846 177.317 175.510 -0.066 0.000 1.019 40 N CA 1.500 54.501 53.050 -0.081 0.000 0.856 40 N CB -0.421 38.041 38.487 -0.041 0.000 0.993 40 N HN 0.541 nan 8.380 nan 0.000 0.426 41 A N 0.999 123.792 122.820 -0.046 0.000 1.902 41 A HA 0.030 4.350 4.320 -0.001 0.000 0.217 41 A C 2.381 179.945 177.584 -0.032 0.000 1.181 41 A CA 1.844 53.868 52.037 -0.022 0.000 0.623 41 A CB -0.745 18.261 19.000 0.010 0.000 0.818 41 A HN 0.313 nan 8.150 nan 0.000 0.443 42 A N -0.140 122.636 122.820 -0.074 0.000 1.902 42 A HA -0.158 4.161 4.320 -0.001 0.000 0.217 42 A C 2.105 179.641 177.584 -0.081 0.000 1.181 42 A CA 1.812 53.800 52.037 -0.082 0.000 0.623 42 A CB -0.424 18.437 19.000 -0.232 0.000 0.818 42 A HN 0.542 nan 8.150 nan 0.000 0.443 43 K N -0.067 120.264 120.400 -0.113 0.000 2.097 43 K HA -0.078 4.241 4.320 -0.001 0.000 0.206 43 K C 2.366 178.944 176.600 -0.038 0.000 1.049 43 K CA 1.467 57.710 56.287 -0.073 0.000 0.933 43 K CB -0.187 32.265 32.500 -0.081 0.000 0.717 43 K HN 0.428 nan 8.250 nan 0.000 0.442 44 S N 1.142 116.822 115.700 -0.033 0.000 2.356 44 S HA -0.129 4.341 4.470 -0.001 0.000 0.223 44 S C 1.717 176.314 174.600 -0.005 0.000 1.032 44 S CA 1.138 59.328 58.200 -0.017 0.000 1.005 44 S CB -0.150 63.041 63.200 -0.015 0.000 0.867 44 S HN 0.264 nan 8.310 nan 0.000 0.449 45 E N 1.015 121.215 120.200 0.000 0.000 2.118 45 E HA -0.121 4.228 4.350 -0.001 0.000 0.195 45 E C 2.107 178.728 176.600 0.035 0.000 0.992 45 E CA 0.631 57.044 56.400 0.022 0.000 0.804 45 E CB -0.547 29.170 29.700 0.029 0.000 0.741 45 E HN 0.345 nan 8.360 nan 0.000 0.458 46 L N 1.895 123.133 121.223 0.025 0.000 2.017 46 L HA -0.174 4.166 4.340 -0.001 0.000 0.208 46 L C 1.529 178.401 176.870 0.003 0.000 1.073 46 L CA 1.967 56.820 54.840 0.022 0.000 0.745 46 L CB -0.576 41.490 42.059 0.013 0.000 0.894 46 L HN -0.093 nan 8.230 nan 0.000 0.432 47 D N -0.336 120.063 120.400 -0.002 0.000 2.123 47 D HA -0.236 4.404 4.640 -0.001 0.000 0.196 47 D C 2.138 178.436 176.300 -0.003 0.000 0.992 47 D CA 1.479 55.476 54.000 -0.005 0.000 0.833 47 D CB -0.112 40.684 40.800 -0.007 0.000 0.954 47 D HN 0.417 nan 8.370 nan 0.000 0.455 48 K N 0.614 121.015 120.400 0.002 0.000 2.057 48 K HA -0.080 4.239 4.320 -0.001 0.000 0.207 48 K C 1.983 178.585 176.600 0.004 0.000 1.049 48 K CA 1.321 57.611 56.287 0.004 0.000 0.931 48 K CB -0.047 32.458 32.500 0.009 0.000 0.714 48 K HN 0.034 nan 8.250 nan 0.000 0.440 49 A N 0.989 123.812 122.820 0.005 0.000 1.930 49 A HA -0.087 4.232 4.320 -0.001 0.000 0.217 49 A C 1.937 179.499 177.584 -0.036 0.000 1.175 49 A CA 1.219 53.247 52.037 -0.015 0.000 0.627 49 A CB -0.305 18.674 19.000 -0.036 0.000 0.815 49 A HN 0.320 nan 8.150 nan 0.000 0.443 50 I N -1.648 118.904 120.570 -0.029 0.000 3.035 50 I HA 0.122 4.291 4.170 -0.001 0.000 0.271 50 I C 1.777 177.886 176.117 -0.014 0.000 1.190 50 I CA 1.312 62.597 61.300 -0.026 0.000 1.472 50 I CB -1.403 36.584 38.000 -0.022 0.000 1.116 50 I HN 0.507 nan 8.210 nan 0.000 0.443 51 G N 2.959 111.754 108.800 -0.009 0.000 2.137 51 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.237 51 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.237 51 G C 0.328 175.225 174.900 -0.005 0.000 1.002 51 G CA 0.515 45.611 45.100 -0.006 0.000 0.702 51 G HN 0.614 nan 8.290 nan 0.000 0.515 52 R N -1.742 118.755 120.500 -0.005 0.000 2.752 52 R HA 0.566 4.905 4.340 -0.001 0.000 0.271 52 R C -0.973 175.324 176.300 -0.005 0.000 1.026 52 R CA -1.093 55.004 56.100 -0.005 0.000 0.901 52 R CB 0.456 30.754 30.300 -0.004 0.000 1.243 52 R HN 0.020 nan 8.270 nan 0.000 0.463 53 N N 0.908 119.605 118.700 -0.005 0.000 2.402 53 N HA 0.100 4.839 4.740 -0.001 0.000 0.252 53 N C -0.194 175.313 175.510 -0.005 0.000 1.118 53 N CA -0.190 52.856 53.050 -0.006 0.000 0.945 53 N CB 0.744 39.227 38.487 -0.006 0.000 1.147 53 N HN 0.589 nan 8.380 nan 0.000 0.495 54 C N 2.113 121.409 119.300 -0.006 0.000 2.634 54 C HA 0.143 4.602 4.460 -0.001 0.000 0.268 54 C C 1.258 176.246 174.990 -0.004 0.000 1.322 54 C CA -0.474 58.542 59.018 -0.003 0.000 1.737 54 C CB -1.559 26.180 27.740 -0.001 0.000 1.976 54 C HN 0.858 nan 8.230 nan 0.000 0.547 55 N N 0.586 119.280 118.700 -0.009 0.000 2.702 55 N HA -0.147 4.592 4.740 -0.001 0.000 0.255 55 N C 0.820 176.322 175.510 -0.012 0.000 0.983 55 N CA 1.307 54.349 53.050 -0.013 0.000 0.768 55 N CB -1.173 37.308 38.487 -0.010 0.000 0.918 55 N HN 0.873 nan 8.380 nan 0.000 0.540 56 G N -2.630 106.163 108.800 -0.013 0.000 2.143 56 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.249 56 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.249 56 G C -0.136 174.775 174.900 0.018 0.000 0.981 56 G CA 0.312 45.407 45.100 -0.007 0.000 0.665 56 G HN 0.873 nan 8.290 nan 0.000 0.528 57 V N 1.565 121.489 119.914 0.018 0.000 2.760 57 V HA 0.795 4.915 4.120 -0.001 0.000 0.309 57 V C 0.384 176.492 176.094 0.023 0.000 1.077 57 V CA -0.430 61.886 62.300 0.027 0.000 0.910 57 V CB 1.983 33.818 31.823 0.021 0.000 1.008 57 V HN 0.782 nan 8.190 nan 0.000 0.424 58 I N 0.700 121.288 120.570 0.030 0.000 3.145 58 I HA 0.894 5.063 4.170 -0.001 0.000 0.313 58 I C 0.216 176.347 176.117 0.023 0.000 1.122 58 I CA -0.652 60.662 61.300 0.023 0.000 0.987 58 I CB 2.576 40.590 38.000 0.024 0.000 1.236 58 I HN 0.661 nan 8.210 nan 0.000 0.453 59 T N -1.106 113.458 114.554 0.018 0.000 2.881 59 T HA 0.295 4.644 4.350 -0.001 0.000 0.278 59 T C 0.765 175.478 174.700 0.021 0.000 0.982 59 T CA -0.490 61.620 62.100 0.016 0.000 0.989 59 T CB 1.784 70.659 68.868 0.011 0.000 1.058 59 T HN 0.899 nan 8.240 nan 0.000 0.529 60 K N 0.105 120.516 120.400 0.018 0.000 2.057 60 K HA -0.170 4.149 4.320 -0.001 0.000 0.207 60 K C 1.428 178.046 176.600 0.028 0.000 1.049 60 K CA 1.794 58.093 56.287 0.021 0.000 0.931 60 K CB -0.316 32.192 32.500 0.012 0.000 0.714 60 K HN 0.599 nan 8.250 nan 0.000 0.440 61 D N 0.753 121.166 120.400 0.021 0.000 2.117 61 D HA -0.145 4.494 4.640 -0.001 0.000 0.197 61 D C 1.686 178.004 176.300 0.030 0.000 0.987 61 D CA 1.225 55.239 54.000 0.023 0.000 0.829 61 D CB -0.055 40.752 40.800 0.012 0.000 0.961 61 D HN 0.374 nan 8.370 nan 0.000 0.460 62 E N 0.455 120.669 120.200 0.024 0.000 2.077 62 E HA -0.111 4.238 4.350 -0.001 0.000 0.193 62 E C 2.097 178.718 176.600 0.034 0.000 0.989 62 E CA 0.985 57.397 56.400 0.020 0.000 0.800 62 E CB -0.052 29.653 29.700 0.009 0.000 0.746 62 E HN 0.199 nan 8.360 nan 0.000 0.452 63 A N 1.413 124.262 122.820 0.048 0.000 1.902 63 A HA -0.248 4.071 4.320 -0.001 0.000 0.217 63 A C 1.913 179.579 177.584 0.137 0.000 1.181 63 A CA 1.542 53.624 52.037 0.075 0.000 0.623 63 A CB -0.404 18.633 19.000 0.062 0.000 0.818 63 A HN 0.164 nan 8.150 nan 0.000 0.443 64 E N -0.609 119.671 120.200 0.133 0.000 2.150 64 E HA -0.179 4.170 4.350 -0.001 0.000 0.193 64 E C 2.053 178.776 176.600 0.205 0.000 0.985 64 E CA 1.239 57.766 56.400 0.212 0.000 0.814 64 E CB -0.089 29.692 29.700 0.135 0.000 0.752 64 E HN 0.680 nan 8.360 nan 0.000 0.466 65 K N 1.097 121.567 120.400 0.117 0.000 2.025 65 K HA -0.128 4.191 4.320 -0.001 0.000 0.207 65 K C 2.090 178.755 176.600 0.109 0.000 1.049 65 K CA 0.882 57.220 56.287 0.085 0.000 0.933 65 K CB -0.025 32.498 32.500 0.039 0.000 0.714 65 K HN 0.062 nan 8.250 nan 0.000 0.438 66 L N 0.277 121.555 121.223 0.091 0.000 2.079 66 L HA -0.184 4.155 4.340 -0.001 0.000 0.210 66 L C 2.468 179.509 176.870 0.285 0.000 1.081 66 L CA 0.985 55.867 54.840 0.071 0.000 0.752 66 L CB -0.530 41.453 42.059 -0.127 0.000 0.896 66 L HN 0.226 nan 8.230 nan 0.000 0.433 67 F N 1.389 121.446 119.950 0.180 0.000 2.102 67 F HA -0.221 4.304 4.527 -0.002 0.000 0.298 67 F C 2.486 178.484 175.800 0.330 0.000 1.105 67 F CA 1.539 59.712 58.000 0.288 0.000 1.239 67 F CB -0.593 38.562 39.000 0.258 0.000 0.991 67 F HN 0.111 nan 8.300 nan 0.000 0.474 68 N N 0.596 119.445 118.700 0.248 0.000 2.120 68 N HA -0.202 4.537 4.740 -0.001 0.000 0.188 68 N C 1.835 177.429 175.510 0.139 0.000 1.024 68 N CA 1.698 54.858 53.050 0.185 0.000 0.852 68 N CB -0.329 38.216 38.487 0.097 0.000 1.003 68 N HN 0.513 nan 8.380 nan 0.000 0.424 69 Q N -0.173 119.708 119.800 0.135 0.000 2.084 69 Q HA -0.114 4.225 4.340 -0.001 0.000 0.202 69 Q C 1.226 177.297 176.000 0.119 0.000 0.978 69 Q CA 1.369 57.235 55.803 0.105 0.000 0.844 69 Q CB -0.044 28.748 28.738 0.089 0.000 0.898 69 Q HN 0.390 nan 8.270 nan 0.000 0.426 70 D N -0.096 120.421 120.400 0.195 0.000 2.117 70 D HA -0.107 4.532 4.640 -0.001 0.000 0.198 70 D C 1.996 178.414 176.300 0.198 0.000 0.982 70 D CA 0.812 54.929 54.000 0.196 0.000 0.828 70 D CB -0.117 40.873 40.800 0.316 0.000 0.967 70 D HN 0.036 nan 8.370 nan 0.000 0.464 71 V N 1.059 121.065 119.914 0.154 0.000 2.295 71 V HA -0.243 3.877 4.120 -0.001 0.000 0.246 71 V C 2.139 178.214 176.094 -0.032 0.000 1.049 71 V CA 1.897 64.173 62.300 -0.041 0.000 1.024 71 V CB -0.474 31.004 31.823 -0.575 0.000 0.648 71 V HN 0.095 nan 8.190 nan 0.000 0.447 72 D N 0.251 120.654 120.400 0.005 0.000 2.104 72 D HA -0.160 4.480 4.640 -0.001 0.000 0.194 72 D C 2.126 178.424 176.300 -0.002 0.000 0.994 72 D CA 1.617 55.625 54.000 0.012 0.000 0.830 72 D CB -0.196 40.627 40.800 0.039 0.000 0.959 72 D HN 0.360 nan 8.370 nan 0.000 0.452 73 A N 0.383 123.208 122.820 0.009 0.000 1.933 73 A HA 0.004 4.323 4.320 -0.001 0.000 0.218 73 A C 2.353 179.918 177.584 -0.032 0.000 1.175 73 A CA 2.278 54.309 52.037 -0.010 0.000 0.628 73 A CB -1.055 17.942 19.000 -0.005 0.000 0.814 73 A HN 0.333 nan 8.150 nan 0.000 0.444 74 A N -0.823 121.987 122.820 -0.016 0.000 1.877 74 A HA -0.025 4.294 4.320 -0.001 0.000 0.216 74 A C 2.352 179.891 177.584 -0.074 0.000 1.186 74 A CA 1.827 53.849 52.037 -0.024 0.000 0.620 74 A CB -1.111 17.931 19.000 0.070 0.000 0.822 74 A HN 0.808 nan 8.150 nan 0.000 0.443 75 V N -0.385 119.477 119.914 -0.087 0.000 2.453 75 V HA -0.161 3.958 4.120 -0.001 0.000 0.247 75 V C 2.564 178.545 176.094 -0.190 0.000 1.048 75 V CA 2.608 64.802 62.300 -0.177 0.000 1.049 75 V CB -0.607 31.136 31.823 -0.133 0.000 0.672 75 V HN 0.596 nan 8.190 nan 0.000 0.457 76 R N 0.809 121.245 120.500 -0.107 0.000 2.096 76 R HA -0.010 4.330 4.340 -0.001 0.000 0.235 76 R C 2.183 178.426 176.300 -0.095 0.000 1.127 76 R CA 1.809 57.856 56.100 -0.088 0.000 0.968 76 R CB -1.315 28.956 30.300 -0.048 0.000 0.861 76 R HN 0.543 nan 8.270 nan 0.000 0.440 77 G N 0.378 109.124 108.800 -0.091 0.000 2.440 77 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.218 77 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.218 77 G C 1.513 176.349 174.900 -0.107 0.000 1.154 77 G CA 1.028 46.077 45.100 -0.084 0.000 0.767 77 G HN 0.342 nan 8.290 nan 0.000 0.552 78 I N 0.467 120.940 120.570 -0.162 0.000 2.163 78 I HA -0.177 3.992 4.170 -0.001 0.000 0.243 78 I C 2.668 178.675 176.117 -0.184 0.000 1.085 78 I CA 0.882 62.057 61.300 -0.208 0.000 1.347 78 I CB -0.178 37.584 38.000 -0.396 0.000 1.044 78 I HN 0.134 nan 8.210 nan 0.000 0.408 79 L N -0.078 121.025 121.223 -0.201 0.000 2.201 79 L HA -0.147 4.192 4.340 -0.001 0.000 0.212 79 L C 2.345 179.179 176.870 -0.061 0.000 1.105 79 L CA 1.146 55.915 54.840 -0.118 0.000 0.775 79 L CB -0.504 41.495 42.059 -0.100 0.000 0.913 79 L HN 0.198 nan 8.230 nan 0.000 0.440 80 R N -0.448 120.014 120.500 -0.062 0.000 2.310 80 R HA 0.038 4.378 4.340 -0.001 0.000 0.202 80 R C 0.655 176.935 176.300 -0.032 0.000 0.933 80 R CA -0.112 55.965 56.100 -0.039 0.000 1.054 80 R CB -0.044 30.234 30.300 -0.037 0.000 0.985 80 R HN 0.196 nan 8.270 nan 0.000 0.489 81 N N 0.619 119.296 118.700 -0.038 0.000 2.426 81 N HA 0.103 4.842 4.740 -0.001 0.000 0.257 81 N C 0.371 175.874 175.510 -0.011 0.000 1.002 81 N CA 0.014 53.049 53.050 -0.026 0.000 0.942 81 N CB 1.669 40.135 38.487 -0.034 0.000 1.112 81 N HN 0.038 nan 8.380 nan 0.000 0.499 82 A N 4.813 127.630 122.820 -0.005 0.000 2.019 82 A HA -0.113 4.206 4.320 -0.001 0.000 0.219 82 A C 1.897 179.487 177.584 0.010 0.000 1.164 82 A CA 1.170 53.209 52.037 0.004 0.000 0.644 82 A CB -0.029 18.972 19.000 0.003 0.000 0.805 82 A HN 0.674 nan 8.150 nan 0.000 0.449 83 K N -0.427 119.979 120.400 0.010 0.000 2.137 83 K HA 0.141 4.460 4.320 -0.001 0.000 0.202 83 K C 1.791 178.407 176.600 0.026 0.000 1.052 83 K CA 0.787 57.084 56.287 0.017 0.000 0.961 83 K CB -0.353 32.158 32.500 0.017 0.000 0.741 83 K HN 0.518 nan 8.250 nan 0.000 0.452 84 L N 0.970 122.205 121.223 0.021 0.000 2.162 84 L HA 0.001 4.340 4.340 -0.001 0.000 0.205 84 L C 2.673 179.587 176.870 0.073 0.000 1.086 84 L CA 0.674 55.536 54.840 0.037 0.000 0.778 84 L CB -0.341 41.721 42.059 0.004 0.000 0.928 84 L HN 0.128 nan 8.230 nan 0.000 0.446 85 K N 0.771 121.199 120.400 0.047 0.000 2.020 85 K HA -0.178 4.141 4.320 -0.001 0.000 0.212 85 K C -0.496 176.176 176.600 0.121 0.000 1.050 85 K CA 1.789 58.122 56.287 0.076 0.000 0.929 85 K CB -0.827 31.695 32.500 0.036 0.000 0.714 85 K HN 0.178 nan 8.250 nan 0.000 0.443 86 P HA -0.118 nan 4.420 nan 0.000 0.217 86 P C 1.554 178.906 177.300 0.087 0.000 1.150 86 P CA 1.108 64.252 63.100 0.073 0.000 0.832 86 P CB -0.040 31.687 31.700 0.045 0.000 0.787 87 V N -0.796 119.177 119.914 0.098 0.000 2.307 87 V HA -0.248 3.871 4.120 -0.001 0.000 0.245 87 V C 2.632 178.816 176.094 0.149 0.000 1.045 87 V CA 1.712 64.074 62.300 0.103 0.000 1.024 87 V CB -1.646 30.230 31.823 0.090 0.000 0.651 87 V HN -0.035 nan 8.190 nan 0.000 0.449 88 Y N 1.561 121.896 120.300 0.058 0.000 2.128 88 Y HA -0.275 4.274 4.550 -0.002 0.000 0.284 88 Y C 2.365 178.301 175.900 0.059 0.000 1.154 88 Y CA 2.165 60.304 58.100 0.065 0.000 1.149 88 Y CB -0.319 38.168 38.460 0.044 0.000 0.976 88 Y HN 0.293 nan 8.280 nan 0.000 0.505 89 D N -0.842 119.661 120.400 0.172 0.000 2.263 89 D HA -0.148 4.492 4.640 -0.001 0.000 0.208 89 D C 2.372 178.681 176.300 0.015 0.000 0.971 89 D CA 1.427 55.474 54.000 0.079 0.000 0.867 89 D CB -0.383 40.487 40.800 0.116 0.000 0.929 89 D HN 0.498 nan 8.370 nan 0.000 0.492 90 S N -0.543 115.177 115.700 0.033 0.000 2.481 90 S HA -0.016 4.453 4.470 -0.001 0.000 0.231 90 S C 1.038 175.668 174.600 0.050 0.000 0.996 90 S CA -0.020 58.204 58.200 0.039 0.000 0.942 90 S CB -0.190 63.040 63.200 0.049 0.000 0.768 90 S HN 0.104 nan 8.310 nan 0.000 0.520 91 L N 3.109 124.334 121.223 0.003 0.000 2.418 91 L HA 0.340 4.679 4.340 -0.001 0.000 0.265 91 L C 0.633 177.460 176.870 -0.073 0.000 1.143 91 L CA -0.878 53.968 54.840 0.009 0.000 0.809 91 L CB 0.458 42.490 42.059 -0.045 0.000 1.124 91 L HN 0.393 nan 8.230 nan 0.000 0.456 92 D N 1.345 121.709 120.400 -0.059 0.000 2.384 92 D HA 0.059 4.698 4.640 -0.001 0.000 0.244 92 D C 0.765 176.968 176.300 -0.161 0.000 1.251 92 D CA -0.117 53.825 54.000 -0.098 0.000 0.961 92 D CB 1.327 42.066 40.800 -0.102 0.000 1.116 92 D HN 0.572 nan 8.370 nan 0.000 0.484 93 A N 0.665 123.407 122.820 -0.130 0.000 1.933 93 A HA -0.092 4.227 4.320 -0.001 0.000 0.218 93 A C 2.360 179.847 177.584 -0.161 0.000 1.175 93 A CA 1.351 53.318 52.037 -0.116 0.000 0.628 93 A CB -0.793 18.185 19.000 -0.036 0.000 0.814 93 A HN 0.435 nan 8.150 nan 0.000 0.444 94 V N -0.087 119.672 119.914 -0.259 0.000 2.323 94 V HA -0.226 3.893 4.120 -0.001 0.000 0.244 94 V C 2.575 178.355 176.094 -0.523 0.000 1.041 94 V CA 2.093 64.086 62.300 -0.513 0.000 1.025 94 V CB -0.796 30.583 31.823 -0.739 0.000 0.656 94 V HN 0.518 nan 8.190 nan 0.000 0.451 95 R N -0.226 120.029 120.500 -0.409 0.000 2.120 95 R HA -0.100 4.239 4.340 -0.001 0.000 0.234 95 R C 2.503 178.654 176.300 -0.248 0.000 1.123 95 R CA 1.130 57.025 56.100 -0.342 0.000 0.975 95 R CB -0.333 29.840 30.300 -0.211 0.000 0.866 95 R HN 0.479 nan 8.270 nan 0.000 0.446 96 R N -0.049 120.308 120.500 -0.238 0.000 2.105 96 R HA -0.142 4.197 4.340 -0.001 0.000 0.239 96 R C 2.371 178.644 176.300 -0.045 0.000 1.135 96 R CA 1.584 57.548 56.100 -0.226 0.000 0.967 96 R CB -0.444 29.587 30.300 -0.448 0.000 0.861 96 R HN 0.271 nan 8.270 nan 0.000 0.442 97 C N -0.065 119.164 119.300 -0.119 0.000 2.425 97 C HA -0.068 4.391 4.460 -0.001 0.000 0.277 97 C C 2.921 177.812 174.990 -0.166 0.000 1.280 97 C CA 0.682 59.659 59.018 -0.069 0.000 1.744 97 C CB -0.978 26.791 27.740 0.048 0.000 1.989 97 C HN 0.595 nan 8.230 nan 0.000 0.491 98 A N 0.653 123.233 122.820 -0.399 0.000 1.908 98 A HA 0.015 4.334 4.320 -0.001 0.000 0.218 98 A C 2.373 179.696 177.584 -0.435 0.000 1.181 98 A CA 2.172 53.817 52.037 -0.653 0.000 0.627 98 A CB -0.893 17.197 19.000 -1.517 0.000 0.818 98 A HN 0.580 nan 8.150 nan 0.000 0.445 99 A N -0.088 122.633 122.820 -0.165 0.000 1.902 99 A HA -0.073 4.246 4.320 -0.001 0.000 0.217 99 A C 2.112 179.763 177.584 0.112 0.000 1.181 99 A CA 1.517 53.685 52.037 0.218 0.000 0.623 99 A CB -0.617 18.621 19.000 0.398 0.000 0.818 99 A HN 0.504 nan 8.150 nan 0.000 0.443 100 I N 0.029 120.657 120.570 0.096 0.000 2.226 100 I HA -0.268 3.901 4.170 -0.001 0.000 0.245 100 I C 2.524 178.673 176.117 0.054 0.000 1.100 100 I CA 1.392 62.726 61.300 0.056 0.000 1.374 100 I CB -0.472 37.545 38.000 0.029 0.000 1.057 100 I HN 0.422 nan 8.210 nan 0.000 0.413 101 N N 0.968 119.675 118.700 0.012 0.000 2.043 101 N HA -0.239 4.500 4.740 -0.001 0.000 0.193 101 N C 1.887 177.465 175.510 0.114 0.000 1.037 101 N CA 1.761 54.838 53.050 0.045 0.000 0.851 101 N CB -0.124 38.379 38.487 0.027 0.000 1.027 101 N HN 0.429 nan 8.380 nan 0.000 0.422 102 Q N 0.053 119.876 119.800 0.038 0.000 2.030 102 Q HA -0.127 4.212 4.340 -0.001 0.000 0.204 102 Q C 2.090 178.020 176.000 -0.117 0.000 0.986 102 Q CA 1.554 57.285 55.803 -0.119 0.000 0.843 102 Q CB -0.275 28.315 28.738 -0.247 0.000 0.904 102 Q HN 0.237 nan 8.270 nan 0.000 0.420 103 V N 0.270 120.154 119.914 -0.051 0.000 2.427 103 V HA -0.229 3.891 4.120 -0.001 0.000 0.248 103 V C 1.886 177.999 176.094 0.031 0.000 1.051 103 V CA 1.567 63.839 62.300 -0.047 0.000 1.048 103 V CB -0.452 31.344 31.823 -0.044 0.000 0.666 103 V HN 0.383 nan 8.190 nan 0.000 0.456 104 F N 0.572 120.498 119.950 -0.039 0.000 2.126 104 F HA -0.258 4.270 4.527 0.001 0.000 0.299 104 F C 2.497 178.311 175.800 0.023 0.000 1.096 104 F CA 2.553 60.555 58.000 0.004 0.000 1.255 104 F CB -0.103 38.919 39.000 0.036 0.000 0.997 104 F HN 0.231 nan 8.300 nan 0.000 0.479 105 Q N -0.435 119.539 119.800 0.291 0.000 2.096 105 Q HA -0.124 4.215 4.340 -0.001 0.000 0.197 105 Q C 1.871 177.923 176.000 0.087 0.000 0.964 105 Q CA 1.493 57.435 55.803 0.232 0.000 0.838 105 Q CB 0.047 28.955 28.738 0.284 0.000 0.906 105 Q HN 0.466 nan 8.270 nan 0.000 0.444 106 M N -0.798 118.799 119.600 -0.005 0.000 2.367 106 M HA 0.231 4.710 4.480 -0.001 0.000 0.256 106 M C 0.794 177.061 176.300 -0.056 0.000 1.091 106 M CA 0.504 55.780 55.300 -0.039 0.000 1.049 106 M CB 1.352 33.863 32.600 -0.149 0.000 1.406 106 M HN 0.326 nan 8.290 nan 0.000 0.498 107 G N 1.728 110.481 108.800 -0.078 0.000 2.698 107 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.233 107 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.233 107 G C -0.088 174.764 174.900 -0.080 0.000 1.352 107 G CA -0.054 44.996 45.100 -0.082 0.000 0.879 107 G HN 0.529 nan 8.290 nan 0.000 0.567 108 E N -0.250 119.912 120.200 -0.063 0.000 2.481 108 E HA 0.094 4.443 4.350 -0.001 0.000 0.198 108 E C 2.495 179.080 176.600 -0.024 0.000 1.027 108 E CA 0.745 57.114 56.400 -0.052 0.000 0.900 108 E CB 0.173 29.844 29.700 -0.048 0.000 0.993 108 E HN 0.706 nan 8.360 nan 0.000 0.482 109 T N -1.840 112.705 114.554 -0.015 0.000 2.881 109 T HA -0.095 4.254 4.350 -0.001 0.000 0.270 109 T C 1.802 176.522 174.700 0.034 0.000 1.068 109 T CA 1.106 63.210 62.100 0.005 0.000 1.131 109 T CB -0.160 68.711 68.868 0.005 0.000 0.871 109 T HN 0.150 nan 8.240 nan 0.000 0.479 110 G N 0.349 109.183 108.800 0.056 0.000 3.284 110 G HA2 0.332 4.291 3.960 -0.001 0.000 0.236 110 G HA3 0.332 4.291 3.960 -0.001 0.000 0.236 110 G C 1.251 176.263 174.900 0.186 0.000 1.158 110 G CA 0.035 45.211 45.100 0.128 0.000 0.774 110 G HN 0.417 nan 8.290 nan 0.000 0.545 111 V N 1.585 121.557 119.914 0.097 0.000 2.282 111 V HA -0.290 3.829 4.120 -0.001 0.000 0.249 111 V C 3.260 179.436 176.094 0.136 0.000 1.057 111 V CA 2.308 64.667 62.300 0.098 0.000 1.032 111 V CB -0.755 31.085 31.823 0.029 0.000 0.645 111 V HN 0.459 nan 8.190 nan 0.000 0.447 112 A N 0.438 123.311 122.820 0.088 0.000 1.978 112 A HA -0.126 4.194 4.320 -0.001 0.000 0.220 112 A C 2.402 180.020 177.584 0.057 0.000 1.170 112 A CA 1.919 53.992 52.037 0.061 0.000 0.636 112 A CB -1.164 17.857 19.000 0.035 0.000 0.810 112 A HN 0.571 nan 8.150 nan 0.000 0.448 113 G N -1.639 107.205 108.800 0.073 0.000 2.432 113 G HA2 -0.112 3.847 3.960 -0.001 0.000 0.219 113 G HA3 -0.112 3.847 3.960 -0.001 0.000 0.219 113 G C 0.925 175.735 174.900 -0.149 0.000 1.135 113 G CA 0.813 45.892 45.100 -0.036 0.000 0.767 113 G HN 0.467 nan 8.290 nan 0.000 0.550 114 F N 1.266 121.208 119.950 -0.014 0.000 2.664 114 F HA 0.228 4.754 4.527 -0.002 0.000 0.301 114 F C 2.336 178.118 175.800 -0.031 0.000 1.126 114 F CA 0.023 58.008 58.000 -0.026 0.000 1.373 114 F CB -0.018 38.950 39.000 -0.053 0.000 1.042 114 F HN -0.053 nan 8.300 nan 0.000 0.535 115 T N -0.047 114.555 114.554 0.079 0.000 2.665 115 T HA -0.223 4.126 4.350 -0.001 0.000 0.268 115 T C 1.933 176.645 174.700 0.021 0.000 1.035 115 T CA 1.832 63.957 62.100 0.042 0.000 1.151 115 T CB -0.140 68.737 68.868 0.016 0.000 0.862 115 T HN 0.263 nan 8.240 nan 0.000 0.438 116 N N 0.867 119.566 118.700 -0.002 0.000 2.171 116 N HA 0.011 4.750 4.740 -0.001 0.000 0.184 116 N C 2.210 177.718 175.510 -0.004 0.000 1.021 116 N CA 0.847 53.888 53.050 -0.014 0.000 0.854 116 N CB -0.593 37.874 38.487 -0.033 0.000 0.994 116 N HN 0.247 nan 8.380 nan 0.000 0.426 117 S N 1.359 117.074 115.700 0.024 0.000 2.356 117 S HA 0.013 4.483 4.470 -0.001 0.000 0.223 117 S C 2.131 176.729 174.600 -0.003 0.000 1.032 117 S CA 0.687 58.911 58.200 0.040 0.000 1.005 117 S CB -0.287 63.010 63.200 0.162 0.000 0.867 117 S HN 0.226 nan 8.310 nan 0.000 0.449 118 L N 0.944 122.180 121.223 0.023 0.000 2.046 118 L HA -0.111 4.228 4.340 -0.001 0.000 0.208 118 L C 2.733 179.594 176.870 -0.014 0.000 1.077 118 L CA 1.320 56.159 54.840 -0.002 0.000 0.747 118 L CB -0.437 41.639 42.059 0.028 0.000 0.896 118 L HN 0.255 nan 8.230 nan 0.000 0.432 119 R N 0.258 120.749 120.500 -0.015 0.000 2.073 119 R HA -0.180 4.159 4.340 -0.001 0.000 0.234 119 R C 2.342 178.606 176.300 -0.061 0.000 1.134 119 R CA 1.635 57.716 56.100 -0.032 0.000 0.952 119 R CB -0.171 30.112 30.300 -0.028 0.000 0.850 119 R HN 0.277 nan 8.270 nan 0.000 0.433 120 M N 0.441 120.004 119.600 -0.063 0.000 2.159 120 M HA -0.178 4.301 4.480 -0.001 0.000 0.263 120 M C 2.247 178.459 176.300 -0.146 0.000 1.063 120 M CA 1.525 56.767 55.300 -0.097 0.000 1.110 120 M CB -0.192 32.371 32.600 -0.062 0.000 1.374 120 M HN 0.202 nan 8.290 nan 0.000 0.411 121 L N -0.385 120.788 121.223 -0.084 0.000 2.017 121 L HA -0.244 4.096 4.340 -0.001 0.000 0.208 121 L C 2.652 179.468 176.870 -0.090 0.000 1.073 121 L CA 1.484 56.310 54.840 -0.024 0.000 0.745 121 L CB -0.679 41.391 42.059 0.019 0.000 0.894 121 L HN 0.398 nan 8.230 nan 0.000 0.432 122 Q N -0.123 119.639 119.800 -0.063 0.000 2.170 122 Q HA -0.241 4.098 4.340 -0.001 0.000 0.203 122 Q C 2.080 177.998 176.000 -0.136 0.000 0.976 122 Q CA 1.373 57.142 55.803 -0.057 0.000 0.858 122 Q CB 0.098 28.821 28.738 -0.025 0.000 0.907 122 Q HN 0.540 nan 8.270 nan 0.000 0.433 123 Q N -0.071 119.616 119.800 -0.188 0.000 2.472 123 Q HA -0.033 4.306 4.340 -0.001 0.000 0.208 123 Q C -0.297 175.460 176.000 -0.404 0.000 0.958 123 Q CA 0.438 56.104 55.803 -0.228 0.000 0.932 123 Q CB 0.326 28.953 28.738 -0.184 0.000 1.007 123 Q HN 0.208 nan 8.270 nan 0.000 0.508 124 K N 0.183 120.160 120.400 -0.705 0.000 3.129 124 K HA -0.196 4.124 4.320 -0.001 0.000 0.273 124 K C -0.724 175.092 176.600 -1.307 0.000 1.123 124 K CA 0.469 55.857 56.287 -1.498 0.000 0.800 124 K CB -1.282 30.678 32.500 -0.899 0.000 1.238 124 K HN 0.244 nan 8.250 nan 0.000 0.492 125 R N 0.297 120.339 120.500 -0.763 0.000 3.171 125 R HA 0.095 4.434 4.340 -0.001 0.000 0.241 125 R C 0.642 176.812 176.300 -0.217 0.000 1.421 125 R CA -0.267 55.591 56.100 -0.404 0.000 1.444 125 R CB -0.158 30.010 30.300 -0.219 0.000 1.247 125 R HN 0.294 nan 8.270 nan 0.000 0.636 126 W N 0.530 121.833 121.300 0.005 0.000 2.381 126 W HA -0.124 4.537 4.660 0.002 0.000 0.301 126 W C 1.236 177.769 176.519 0.022 0.000 1.205 126 W CA 0.241 57.597 57.345 0.019 0.000 1.285 126 W CB 0.097 29.575 29.460 0.030 0.000 1.133 126 W HN 0.380 nan 8.180 nan 0.000 0.521 127 D N 0.321 120.859 120.400 0.230 0.000 2.117 127 D HA -0.148 4.491 4.640 -0.001 0.000 0.198 127 D C 1.769 178.122 176.300 0.087 0.000 0.982 127 D CA 1.393 55.476 54.000 0.138 0.000 0.828 127 D CB -0.450 40.407 40.800 0.095 0.000 0.967 127 D HN 0.240 nan 8.370 nan 0.000 0.464 128 E N 0.419 120.650 120.200 0.052 0.000 2.077 128 E HA -0.135 4.214 4.350 -0.001 0.000 0.193 128 E C 2.090 178.708 176.600 0.030 0.000 0.989 128 E CA 1.036 57.448 56.400 0.019 0.000 0.800 128 E CB -0.074 29.616 29.700 -0.016 0.000 0.746 128 E HN 0.210 nan 8.360 nan 0.000 0.452 129 A N 1.448 124.298 122.820 0.051 0.000 1.902 129 A HA -0.158 4.161 4.320 -0.001 0.000 0.217 129 A C 2.393 180.030 177.584 0.088 0.000 1.181 129 A CA 1.796 53.867 52.037 0.056 0.000 0.623 129 A CB -0.722 18.325 19.000 0.079 0.000 0.818 129 A HN 0.305 nan 8.150 nan 0.000 0.443 130 A N -0.636 122.262 122.820 0.130 0.000 1.902 130 A HA -0.002 4.317 4.320 -0.001 0.000 0.217 130 A C 2.235 179.865 177.584 0.077 0.000 1.181 130 A CA 1.777 53.898 52.037 0.140 0.000 0.623 130 A CB -0.958 18.132 19.000 0.150 0.000 0.818 130 A HN 0.395 nan 8.150 nan 0.000 0.443 131 V N 1.167 121.106 119.914 0.041 0.000 2.332 131 V HA -0.281 3.838 4.120 -0.001 0.000 0.248 131 V C 2.517 178.606 176.094 -0.008 0.000 1.055 131 V CA 2.210 64.507 62.300 -0.005 0.000 1.038 131 V CB -0.908 30.911 31.823 -0.006 0.000 0.651 131 V HN 0.753 nan 8.190 nan 0.000 0.450 132 N N 0.074 118.784 118.700 0.017 0.000 2.188 132 N HA -0.111 4.628 4.740 -0.001 0.000 0.184 132 N C 1.884 177.430 175.510 0.059 0.000 1.018 132 N CA 1.271 54.328 53.050 0.013 0.000 0.858 132 N CB -0.045 38.446 38.487 0.007 0.000 0.989 132 N HN 0.430 nan 8.380 nan 0.000 0.426 133 L N 0.791 122.103 121.223 0.147 0.000 2.131 133 L HA -0.106 4.233 4.340 -0.001 0.000 0.210 133 L C 2.436 179.518 176.870 0.353 0.000 1.092 133 L CA 1.160 56.211 54.840 0.352 0.000 0.759 133 L CB -0.313 42.007 42.059 0.434 0.000 0.903 133 L HN 0.170 nan 8.230 nan 0.000 0.435 134 A N -0.622 122.244 122.820 0.077 0.000 2.119 134 A HA -0.073 4.246 4.320 -0.001 0.000 0.216 134 A C 1.285 178.792 177.584 -0.128 0.000 1.152 134 A CA 0.547 52.448 52.037 -0.227 0.000 0.708 134 A CB -0.216 18.407 19.000 -0.628 0.000 0.805 134 A HN 0.239 nan 8.150 nan 0.000 0.460 135 K N 1.886 122.269 120.400 -0.029 0.000 2.480 135 K HA 0.233 4.553 4.320 -0.001 0.000 0.241 135 K C -0.606 176.005 176.600 0.018 0.000 1.261 135 K CA 0.236 56.512 56.287 -0.020 0.000 1.193 135 K CB -0.190 32.284 32.500 -0.042 0.000 1.598 135 K HN 0.497 nan 8.250 nan 0.000 0.278 136 S N -1.154 114.614 115.700 0.114 0.000 2.547 136 S HA 0.266 4.735 4.470 -0.001 0.000 0.270 136 S C 0.501 175.244 174.600 0.239 0.000 1.150 136 S CA -1.171 57.134 58.200 0.175 0.000 0.850 136 S CB 1.939 65.363 63.200 0.374 0.000 1.118 136 S HN 0.479 nan 8.310 nan 0.000 0.461 137 R N 0.042 120.672 120.500 0.216 0.000 2.091 137 R HA -0.140 4.200 4.340 -0.001 0.000 0.238 137 R C 1.838 178.317 176.300 0.299 0.000 1.136 137 R CA 2.209 58.437 56.100 0.213 0.000 0.959 137 R CB -0.478 29.929 30.300 0.178 0.000 0.856 137 R HN 0.802 nan 8.270 nan 0.000 0.437 138 W N 0.622 122.052 121.300 0.216 0.000 2.302 138 W HA -0.323 4.337 4.660 -0.001 0.000 0.320 138 W C 1.911 178.546 176.519 0.193 0.000 1.241 138 W CA 2.026 59.505 57.345 0.224 0.000 1.264 138 W CB -1.075 28.585 29.460 0.333 0.000 1.154 138 W HN 0.206 nan 8.180 nan 0.000 0.483 139 Y N 1.432 121.707 120.300 -0.042 0.000 2.181 139 Y HA -0.242 4.306 4.550 -0.002 0.000 0.288 139 Y C 2.258 178.064 175.900 -0.157 0.000 1.146 139 Y CA 2.718 60.631 58.100 -0.312 0.000 1.164 139 Y CB -0.921 37.444 38.460 -0.160 0.000 0.982 139 Y HN 0.016 nan 8.280 nan 0.000 0.515 140 N N -0.520 118.257 118.700 0.129 0.000 2.166 140 N HA -0.185 4.554 4.740 -0.001 0.000 0.186 140 N C 1.627 177.105 175.510 -0.053 0.000 1.019 140 N CA 1.487 54.572 53.050 0.059 0.000 0.856 140 N CB -0.078 38.474 38.487 0.108 0.000 0.993 140 N HN 0.378 nan 8.380 nan 0.000 0.426 141 Q N -0.596 119.183 119.800 -0.035 0.000 2.212 141 Q HA 0.050 4.389 4.340 -0.001 0.000 0.199 141 Q C 0.469 176.409 176.000 -0.100 0.000 0.950 141 Q CA 1.033 56.813 55.803 -0.037 0.000 0.863 141 Q CB 0.022 28.779 28.738 0.031 0.000 0.944 141 Q HN 0.440 nan 8.270 nan 0.000 0.465 142 T N -1.756 112.681 114.554 -0.195 0.000 3.466 142 T HA 0.290 4.639 4.350 -0.001 0.000 0.297 142 T C -2.296 172.120 174.700 -0.474 0.000 1.640 142 T CA -1.545 60.409 62.100 -0.244 0.000 1.631 142 T CB 1.351 70.143 68.868 -0.126 0.000 0.928 142 T HN -0.091 nan 8.240 nan 0.000 0.688 143 P HA -0.009 nan 4.420 nan 0.000 0.217 143 P C 0.757 177.688 177.300 -0.615 0.000 1.151 143 P CA 0.913 63.452 63.100 -0.935 0.000 0.828 143 P CB 0.364 31.628 31.700 -0.727 0.000 0.788 144 D N -0.426 119.769 120.400 -0.342 0.000 2.117 144 D HA -0.120 4.519 4.640 -0.001 0.000 0.198 144 D C 2.187 178.370 176.300 -0.195 0.000 0.982 144 D CA 0.790 54.659 54.000 -0.219 0.000 0.828 144 D CB -0.442 40.270 40.800 -0.146 0.000 0.967 144 D HN 0.043 nan 8.370 nan 0.000 0.464 145 R N 0.932 121.323 120.500 -0.182 0.000 2.066 145 R HA -0.042 4.297 4.340 -0.001 0.000 0.232 145 R C 2.034 178.265 176.300 -0.115 0.000 1.131 145 R CA 1.299 57.346 56.100 -0.089 0.000 0.955 145 R CB -0.345 29.952 30.300 -0.005 0.000 0.851 145 R HN 0.098 nan 8.270 nan 0.000 0.432 146 A N 1.354 123.940 122.820 -0.391 0.000 1.933 146 A HA -0.193 4.126 4.320 -0.001 0.000 0.218 146 A C 2.175 179.657 177.584 -0.171 0.000 1.175 146 A CA 1.659 53.312 52.037 -0.640 0.000 0.628 146 A CB -0.464 17.720 19.000 -1.360 0.000 0.814 146 A HN 0.371 nan 8.150 nan 0.000 0.444 147 K N -0.396 119.938 120.400 -0.110 0.000 2.063 147 K HA -0.174 4.145 4.320 -0.001 0.000 0.208 147 K C 2.295 178.921 176.600 0.044 0.000 1.048 147 K CA 1.470 57.802 56.287 0.075 0.000 0.928 147 K CB -0.178 32.345 32.500 0.038 0.000 0.713 147 K HN 0.466 nan 8.250 nan 0.000 0.442 148 R N 0.014 120.495 120.500 -0.031 0.000 2.073 148 R HA -0.093 4.246 4.340 -0.001 0.000 0.234 148 R C 2.319 178.701 176.300 0.137 0.000 1.134 148 R CA 1.470 57.525 56.100 -0.075 0.000 0.952 148 R CB -0.341 29.749 30.300 -0.349 0.000 0.850 148 R HN 0.067 nan 8.270 nan 0.000 0.433 149 V N 1.417 121.473 119.914 0.236 0.000 2.358 149 V HA -0.218 3.901 4.120 -0.001 0.000 0.246 149 V C 2.264 178.538 176.094 0.301 0.000 1.047 149 V CA 1.633 64.114 62.300 0.301 0.000 1.035 149 V CB -0.371 31.748 31.823 0.493 0.000 0.658 149 V HN 0.269 nan 8.190 nan 0.000 0.452 150 I N -0.079 120.727 120.570 0.393 0.000 2.226 150 I HA -0.236 3.934 4.170 -0.001 0.000 0.245 150 I C 2.547 178.823 176.117 0.264 0.000 1.100 150 I CA 1.778 63.334 61.300 0.427 0.000 1.374 150 I CB -0.635 37.575 38.000 0.351 0.000 1.057 150 I HN 0.293 nan 8.210 nan 0.000 0.413 151 T N 0.148 114.797 114.554 0.159 0.000 2.759 151 T HA -0.169 4.180 4.350 -0.001 0.000 0.269 151 T C 1.886 176.604 174.700 0.030 0.000 1.042 151 T CA 2.042 64.193 62.100 0.084 0.000 1.140 151 T CB -0.315 68.583 68.868 0.050 0.000 0.864 151 T HN 0.405 nan 8.240 nan 0.000 0.455 152 T N 1.396 115.960 114.554 0.016 0.000 2.708 152 T HA -0.010 4.339 4.350 -0.001 0.000 0.266 152 T C 1.618 176.185 174.700 -0.222 0.000 1.037 152 T CA 1.047 63.053 62.100 -0.157 0.000 1.146 152 T CB -0.583 68.170 68.868 -0.192 0.000 0.865 152 T HN 0.389 nan 8.240 nan 0.000 0.435 153 F N 1.081 120.983 119.950 -0.081 0.000 2.171 153 F HA -0.043 4.484 4.527 -0.000 0.000 0.300 153 F C 2.792 178.471 175.800 -0.202 0.000 1.090 153 F CA 0.860 58.793 58.000 -0.113 0.000 1.293 153 F CB -0.082 38.959 39.000 0.069 0.000 1.013 153 F HN -0.016 nan 8.300 nan 0.000 0.486 154 R N 0.270 120.832 120.500 0.103 0.000 2.073 154 R HA -0.133 4.207 4.340 -0.001 0.000 0.229 154 R C 2.076 178.271 176.300 -0.174 0.000 1.120 154 R CA 1.967 58.100 56.100 0.056 0.000 0.967 154 R CB -0.378 29.987 30.300 0.108 0.000 0.862 154 R HN 0.331 nan 8.270 nan 0.000 0.436 155 T N -4.297 110.134 114.554 -0.205 0.000 3.015 155 T HA 0.199 4.548 4.350 -0.001 0.000 0.250 155 T C 1.278 175.769 174.700 -0.349 0.000 1.057 155 T CA 0.481 62.443 62.100 -0.231 0.000 1.066 155 T CB 0.544 69.339 68.868 -0.123 0.000 0.959 155 T HN 0.382 nan 8.240 nan 0.000 0.488 156 G N 2.068 110.605 108.800 -0.440 0.000 2.225 156 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.267 156 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.267 156 G C 0.226 174.879 174.900 -0.412 0.000 1.024 156 G CA 0.880 45.701 45.100 -0.466 0.000 0.784 156 G HN 1.266 nan 8.290 nan 0.000 0.507 157 T N -4.644 109.692 114.554 -0.364 0.000 2.926 157 T HA 0.578 4.928 4.350 -0.001 0.000 0.289 157 T C 0.414 174.921 174.700 -0.322 0.000 1.054 157 T CA -0.638 61.287 62.100 -0.292 0.000 1.015 157 T CB 1.362 70.170 68.868 -0.100 0.000 1.167 157 T HN 0.290 nan 8.240 nan 0.000 0.526 158 W N 0.388 121.693 121.300 0.008 0.000 3.391 158 W HA 0.249 4.907 4.660 -0.003 0.000 0.372 158 W C 0.805 177.386 176.519 0.103 0.000 1.171 158 W CA -0.602 56.784 57.345 0.068 0.000 1.862 158 W CB -0.023 29.460 29.460 0.039 0.000 1.048 158 W HN 0.751 nan 8.180 nan 0.000 0.726 159 D N 0.866 121.392 120.400 0.209 0.000 2.158 159 D HA -0.213 4.426 4.640 -0.001 0.000 0.197 159 D C 2.224 178.591 176.300 0.112 0.000 0.995 159 D CA 1.691 55.771 54.000 0.134 0.000 0.846 159 D CB -0.388 40.449 40.800 0.061 0.000 0.941 159 D HN 0.183 nan 8.370 nan 0.000 0.456 160 A N -0.948 121.938 122.820 0.111 0.000 2.167 160 A HA -0.084 4.235 4.320 -0.001 0.000 0.214 160 A C 1.086 178.527 177.584 -0.239 0.000 1.151 160 A CA 0.632 52.625 52.037 -0.072 0.000 0.735 160 A CB -0.401 18.512 19.000 -0.144 0.000 0.802 160 A HN 0.281 nan 8.150 nan 0.000 0.467 161 Y N -0.315 120.064 120.300 0.132 0.000 2.481 161 Y HA 0.240 4.788 4.550 -0.002 0.000 0.247 161 Y C 1.056 176.983 175.900 0.045 0.000 1.151 161 Y CA -0.459 57.698 58.100 0.095 0.000 1.238 161 Y CB 0.269 38.808 38.460 0.132 0.000 1.179 161 Y HN 0.085 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.493 120.400 0.155 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.340 56.287 0.088 0.000 0.838 162 K CB 0.000 32.548 32.500 0.080 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543