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 3c7z_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNCNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYAS LDAVRHCALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YKNL 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 0.000 175.820 176.300 -0.799 0.000 1.140 1 M CA 0.000 54.793 55.300 -0.845 0.000 0.988 1 M CB 0.000 31.664 32.600 -1.560 0.000 1.302 2 N N 1.856 120.179 118.700 -0.627 0.000 3.039 2 N HA 0.472 5.211 4.740 -0.001 0.000 0.257 2 N C -0.104 175.275 175.510 -0.219 0.000 1.497 2 N CA -0.720 52.169 53.050 -0.268 0.000 0.861 2 N CB 0.367 38.828 38.487 -0.043 0.000 1.479 2 N HN 0.645 nan 8.380 nan 0.000 0.547 3 I N -0.399 120.116 120.570 -0.092 0.000 2.248 3 I HA -0.057 4.112 4.170 -0.001 0.000 0.248 3 I C 1.017 176.954 176.117 -0.300 0.000 1.107 3 I CA 1.505 62.680 61.300 -0.209 0.000 1.373 3 I CB -0.449 37.364 38.000 -0.311 0.000 1.055 3 I HN 0.604 nan 8.210 nan 0.000 0.418 4 F N 0.731 120.604 119.950 -0.127 0.000 2.163 4 F HA -0.110 4.417 4.527 -0.000 0.000 0.297 4 F C 2.472 178.313 175.800 0.069 0.000 1.094 4 F CA 1.562 59.528 58.000 -0.057 0.000 1.290 4 F CB -0.644 38.286 39.000 -0.117 0.000 1.017 4 F HN 0.086 nan 8.300 nan 0.000 0.483 5 E N -0.060 120.202 120.200 0.103 0.000 2.106 5 E HA -0.231 4.119 4.350 -0.001 0.000 0.192 5 E C 2.193 178.744 176.600 -0.082 0.000 0.984 5 E CA 1.120 57.515 56.400 -0.009 0.000 0.806 5 E CB -0.243 29.376 29.700 -0.135 0.000 0.750 5 E HN 0.410 nan 8.360 nan 0.000 0.458 6 M N 0.712 120.185 119.600 -0.212 0.000 2.067 6 M HA -0.195 4.285 4.480 -0.001 0.000 0.260 6 M C 2.100 178.339 176.300 -0.102 0.000 1.069 6 M CA 1.604 56.714 55.300 -0.317 0.000 1.117 6 M CB -0.021 32.352 32.600 -0.378 0.000 1.334 6 M HN 0.127 nan 8.290 nan 0.000 0.407 7 L N -0.316 120.871 121.223 -0.060 0.000 2.201 7 L HA -0.171 4.168 4.340 -0.001 0.000 0.212 7 L C 2.580 179.422 176.870 -0.048 0.000 1.105 7 L CA 0.815 55.617 54.840 -0.064 0.000 0.775 7 L CB -0.551 41.399 42.059 -0.181 0.000 0.913 7 L HN 0.333 nan 8.230 nan 0.000 0.440 8 R N 0.848 121.358 120.500 0.017 0.000 2.092 8 R HA -0.120 4.219 4.340 -0.001 0.000 0.231 8 R C 1.985 178.269 176.300 -0.026 0.000 1.119 8 R CA 1.576 57.634 56.100 -0.070 0.000 0.970 8 R CB -0.459 29.852 30.300 0.018 0.000 0.864 8 R HN 0.267 nan 8.270 nan 0.000 0.440 9 I N 0.378 120.970 120.570 0.036 0.000 2.286 9 I HA -0.216 3.953 4.170 -0.001 0.000 0.245 9 I C 1.359 177.531 176.117 0.091 0.000 1.104 9 I CA 1.464 62.813 61.300 0.082 0.000 1.397 9 I CB -0.234 37.878 38.000 0.187 0.000 1.072 9 I HN 0.175 nan 8.210 nan 0.000 0.417 10 D N 0.360 120.835 120.400 0.125 0.000 2.183 10 D HA -0.123 4.517 4.640 -0.001 0.000 0.203 10 D C 2.043 178.393 176.300 0.083 0.000 0.969 10 D CA 1.042 55.118 54.000 0.126 0.000 0.842 10 D CB -0.018 40.889 40.800 0.178 0.000 0.957 10 D HN 0.341 nan 8.370 nan 0.000 0.484 11 E N -0.028 120.195 120.200 0.039 0.000 2.340 11 E HA 0.218 4.567 4.350 -0.001 0.000 0.198 11 E C 1.387 177.991 176.600 0.007 0.000 0.961 11 E CA 0.482 56.915 56.400 0.056 0.000 0.905 11 E CB 0.703 30.432 29.700 0.048 0.000 0.884 11 E HN 0.177 nan 8.360 nan 0.000 0.491 12 G N 1.654 110.427 108.800 -0.045 0.000 2.750 12 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.228 12 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.228 12 G C -0.886 173.952 174.900 -0.103 0.000 1.367 12 G CA -0.070 44.985 45.100 -0.076 0.000 0.871 12 G HN 0.195 nan 8.290 nan 0.000 0.560 13 L N -0.269 120.889 121.223 -0.109 0.000 2.476 13 L HA 0.870 5.209 4.340 -0.001 0.000 0.269 13 L C -0.201 176.609 176.870 -0.101 0.000 0.965 13 L CA -0.610 54.177 54.840 -0.088 0.000 0.845 13 L CB 1.817 43.833 42.059 -0.072 0.000 1.259 13 L HN 0.827 nan 8.230 nan 0.000 0.403 14 R N 5.297 125.755 120.500 -0.070 0.000 2.574 14 R HA 0.492 4.831 4.340 -0.001 0.000 0.288 14 R C -0.030 176.311 176.300 0.069 0.000 1.004 14 R CA -0.702 55.357 56.100 -0.069 0.000 0.895 14 R CB 1.912 32.037 30.300 -0.291 0.000 1.191 14 R HN 0.712 nan 8.270 nan 0.000 0.444 15 L N 1.849 123.103 121.223 0.051 0.000 2.592 15 L HA 0.167 4.507 4.340 -0.001 0.000 0.227 15 L C 0.213 177.137 176.870 0.090 0.000 1.127 15 L CA 0.682 55.562 54.840 0.068 0.000 0.884 15 L CB -0.192 41.889 42.059 0.037 0.000 1.065 15 L HN 0.312 nan 8.230 nan 0.000 0.457 16 K N 0.730 121.203 120.400 0.121 0.000 2.267 16 K HA 0.470 4.789 4.320 -0.001 0.000 0.246 16 K C -0.329 176.403 176.600 0.220 0.000 0.954 16 K CA -1.017 55.348 56.287 0.130 0.000 0.824 16 K CB 2.580 35.139 32.500 0.098 0.000 1.167 16 K HN -0.118 nan 8.250 nan 0.000 0.431 17 I N 2.954 123.622 120.570 0.163 0.000 2.826 17 I HA -0.147 4.023 4.170 -0.001 0.000 0.295 17 I C -0.119 176.167 176.117 0.282 0.000 1.213 17 I CA 0.592 61.994 61.300 0.169 0.000 1.436 17 I CB -0.389 37.651 38.000 0.067 0.000 1.348 17 I HN 0.585 nan 8.210 nan 0.000 0.570 18 Y N 4.717 125.119 120.300 0.171 0.000 2.644 18 Y HA 0.624 5.174 4.550 -0.001 0.000 0.338 18 Y C -1.102 174.888 175.900 0.150 0.000 1.119 18 Y CA -1.522 56.666 58.100 0.147 0.000 1.060 18 Y CB 1.002 39.514 38.460 0.087 0.000 1.294 18 Y HN 0.242 nan 8.280 nan 0.000 0.472 19 K N 2.323 122.813 120.400 0.150 0.000 2.185 19 K HA 0.198 4.517 4.320 -0.001 0.000 0.269 19 K C -0.936 175.708 176.600 0.072 0.000 0.987 19 K CA -0.792 55.465 56.287 -0.050 0.000 0.865 19 K CB 1.164 33.591 32.500 -0.122 0.000 1.090 19 K HN 0.854 nan 8.250 nan 0.000 0.450 20 D N 0.659 121.043 120.400 -0.026 0.000 2.398 20 D HA -0.069 4.571 4.640 -0.001 0.000 0.264 20 D C 1.172 177.492 176.300 0.034 0.000 1.263 20 D CA -0.212 53.845 54.000 0.095 0.000 1.037 20 D CB -0.026 40.824 40.800 0.083 0.000 1.101 20 D HN 0.556 nan 8.370 nan 0.000 0.551 21 T N -3.302 111.285 114.554 0.054 0.000 2.929 21 T HA -0.143 4.207 4.350 -0.001 0.000 0.271 21 T C 1.128 175.786 174.700 -0.070 0.000 1.085 21 T CA 1.010 63.114 62.100 0.008 0.000 1.125 21 T CB -0.274 68.617 68.868 0.039 0.000 0.874 21 T HN 0.458 nan 8.240 nan 0.000 0.494 22 E N 0.625 120.738 120.200 -0.146 0.000 2.474 22 E HA 0.258 4.607 4.350 -0.001 0.000 0.195 22 E C 1.437 177.675 176.600 -0.602 0.000 1.039 22 E CA 0.372 56.565 56.400 -0.344 0.000 0.881 22 E CB 0.247 29.726 29.700 -0.368 0.000 0.970 22 E HN 0.737 nan 8.360 nan 0.000 0.486 23 G N 1.286 109.839 108.800 -0.411 0.000 2.141 23 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.242 23 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.242 23 G C -0.098 174.546 174.900 -0.426 0.000 0.982 23 G CA 0.006 44.876 45.100 -0.383 0.000 0.662 23 G HN 0.287 nan 8.290 nan 0.000 0.527 24 Y N -0.609 119.574 120.300 -0.195 0.000 2.320 24 Y HA 0.552 5.101 4.550 -0.001 0.000 0.324 24 Y C 1.033 176.772 175.900 -0.268 0.000 1.190 24 Y CA -1.357 56.604 58.100 -0.231 0.000 1.215 24 Y CB 0.749 39.137 38.460 -0.119 0.000 1.221 24 Y HN 0.167 nan 8.280 nan 0.000 0.486 25 Y N 1.809 122.158 120.300 0.082 0.000 2.632 25 Y HA 0.125 4.675 4.550 -0.001 0.000 0.329 25 Y C 0.472 176.288 175.900 -0.140 0.000 1.174 25 Y CA 0.449 58.520 58.100 -0.047 0.000 1.469 25 Y CB 0.411 38.862 38.460 -0.016 0.000 1.242 25 Y HN 0.544 nan 8.280 nan 0.000 0.540 26 T N 4.638 119.095 114.554 -0.163 0.000 2.843 26 T HA 0.666 5.016 4.350 -0.001 0.000 0.302 26 T C -1.307 173.159 174.700 -0.391 0.000 1.232 26 T CA -0.727 61.164 62.100 -0.349 0.000 1.009 26 T CB 2.097 70.566 68.868 -0.664 0.000 1.254 26 T HN 0.547 nan 8.240 nan 0.000 0.504 27 I N -0.571 119.957 120.570 -0.070 0.000 3.181 27 I HA 0.571 4.741 4.170 -0.001 0.000 0.311 27 I C 0.586 176.901 176.117 0.329 0.000 1.287 27 I CA 0.330 61.753 61.300 0.205 0.000 0.958 27 I CB 1.597 39.694 38.000 0.161 0.000 1.294 27 I HN 0.928 nan 8.210 nan 0.000 0.467 28 G N 3.993 112.980 108.800 0.311 0.000 2.556 28 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.283 28 G HA3 -0.289 3.670 3.960 -0.001 0.000 0.283 28 G C -0.112 174.894 174.900 0.177 0.000 1.177 28 G CA 0.398 45.614 45.100 0.193 0.000 0.978 28 G HN 0.735 nan 8.290 nan 0.000 0.554 29 I N 2.739 123.363 120.570 0.090 0.000 2.318 29 I HA 0.469 4.639 4.170 -0.001 0.000 0.285 29 I C 1.403 177.633 176.117 0.187 0.000 1.127 29 I CA 0.859 62.124 61.300 -0.058 0.000 1.243 29 I CB 0.214 37.829 38.000 -0.641 0.000 1.498 29 I HN 1.752 nan 8.210 nan 0.000 0.535 30 G N 2.932 111.923 108.800 0.318 0.000 2.198 30 G HA2 -0.347 3.612 3.960 -0.001 0.000 0.260 30 G HA3 -0.347 3.612 3.960 -0.001 0.000 0.260 30 G C 0.170 175.235 174.900 0.276 0.000 1.025 30 G CA 0.028 45.356 45.100 0.380 0.000 0.769 30 G HN 0.746 nan 8.290 nan 0.000 0.507 31 H N 0.310 119.476 119.070 0.160 0.000 2.911 31 H HA 0.486 5.041 4.556 -0.001 0.000 0.273 31 H C 0.906 176.230 175.328 -0.007 0.000 1.157 31 H CA -0.892 55.194 56.048 0.063 0.000 1.402 31 H CB 0.318 30.137 29.762 0.095 0.000 1.463 31 H HN 0.245 nan 8.280 nan 0.000 0.475 32 L N 6.896 127.871 121.223 -0.413 0.000 2.462 32 L HA -0.021 4.318 4.340 -0.001 0.000 0.272 32 L C 0.082 176.766 176.870 -0.310 0.000 1.166 32 L CA 0.501 55.170 54.840 -0.286 0.000 0.880 32 L CB 0.276 42.182 42.059 -0.255 0.000 1.142 32 L HN 0.925 nan 8.230 nan 0.000 0.473 33 L N 4.089 125.250 121.223 -0.103 0.000 2.200 33 L HA 0.126 4.465 4.340 -0.001 0.000 0.200 33 L C 0.899 177.747 176.870 -0.037 0.000 1.072 33 L CA 0.588 55.417 54.840 -0.019 0.000 0.787 33 L CB 0.093 42.188 42.059 0.059 0.000 0.957 33 L HN 0.758 nan 8.230 nan 0.000 0.459 34 T N -2.013 112.526 114.554 -0.024 0.000 2.893 34 T HA 0.186 4.535 4.350 -0.001 0.000 0.337 34 T C -0.415 174.229 174.700 -0.093 0.000 1.587 34 T CA -0.659 61.413 62.100 -0.047 0.000 1.066 34 T CB 1.438 70.319 68.868 0.022 0.000 1.414 34 T HN -0.043 nan 8.240 nan 0.000 0.488 35 K N 1.089 121.358 120.400 -0.218 0.000 2.393 35 K HA 0.173 4.492 4.320 -0.001 0.000 0.193 35 K C 0.956 177.540 176.600 -0.026 0.000 1.026 35 K CA -0.059 55.987 56.287 -0.401 0.000 1.064 35 K CB 0.391 32.534 32.500 -0.595 0.000 0.833 35 K HN 0.498 nan 8.250 nan 0.000 0.521 36 S N 2.145 117.866 115.700 0.036 0.000 2.576 36 S HA 0.105 4.574 4.470 -0.001 0.000 0.276 36 S C -1.612 173.107 174.600 0.198 0.000 1.339 36 S CA -1.270 56.989 58.200 0.097 0.000 1.039 36 S CB 0.782 64.024 63.200 0.069 0.000 0.902 36 S HN -0.026 nan 8.310 nan 0.000 0.516 37 P HA 0.071 nan 4.420 nan 0.000 0.237 37 P C 0.100 177.580 177.300 0.300 0.000 1.178 37 P CA 0.207 63.426 63.100 0.199 0.000 0.766 37 P CB -0.016 31.752 31.700 0.112 0.000 0.876 38 S N 0.557 116.387 115.700 0.218 0.000 2.439 38 S HA 0.183 4.652 4.470 -0.001 0.000 0.282 38 S C 1.097 175.684 174.600 -0.021 0.000 1.170 38 S CA -0.666 57.604 58.200 0.117 0.000 1.054 38 S CB 0.081 63.308 63.200 0.046 0.000 0.956 38 S HN -0.129 nan 8.310 nan 0.000 0.490 39 L N 6.210 127.339 121.223 -0.156 0.000 2.191 39 L HA -0.039 4.300 4.340 -0.001 0.000 0.212 39 L C 1.792 178.474 176.870 -0.314 0.000 1.103 39 L CA 1.808 56.314 54.840 -0.557 0.000 0.769 39 L CB -0.514 41.346 42.059 -0.332 0.000 0.908 39 L HN 0.681 nan 8.230 nan 0.000 0.438 40 N N -0.155 118.457 118.700 -0.147 0.000 2.216 40 N HA -0.084 4.656 4.740 -0.001 0.000 0.183 40 N C 1.805 177.265 175.510 -0.083 0.000 1.017 40 N CA 1.249 54.241 53.050 -0.096 0.000 0.861 40 N CB -0.130 38.327 38.487 -0.050 0.000 0.986 40 N HN 0.508 nan 8.380 nan 0.000 0.428 41 A N 1.477 124.257 122.820 -0.066 0.000 1.933 41 A HA 0.021 4.340 4.320 -0.001 0.000 0.218 41 A C 2.418 179.968 177.584 -0.056 0.000 1.175 41 A CA 1.718 53.732 52.037 -0.038 0.000 0.628 41 A CB -0.621 18.378 19.000 -0.003 0.000 0.814 41 A HN 0.315 nan 8.150 nan 0.000 0.444 42 A N -0.178 122.570 122.820 -0.121 0.000 1.902 42 A HA -0.154 4.166 4.320 -0.001 0.000 0.217 42 A C 2.107 179.627 177.584 -0.106 0.000 1.181 42 A CA 1.828 53.785 52.037 -0.133 0.000 0.623 42 A CB -0.422 18.361 19.000 -0.361 0.000 0.818 42 A HN 0.531 nan 8.150 nan 0.000 0.443 43 K N -0.369 119.952 120.400 -0.131 0.000 2.097 43 K HA -0.110 4.209 4.320 -0.001 0.000 0.206 43 K C 2.452 179.025 176.600 -0.044 0.000 1.049 43 K CA 1.345 57.583 56.287 -0.082 0.000 0.933 43 K CB -0.188 32.263 32.500 -0.083 0.000 0.717 43 K HN 0.478 nan 8.250 nan 0.000 0.442 44 S N 0.968 116.643 115.700 -0.041 0.000 2.356 44 S HA -0.157 4.312 4.470 -0.001 0.000 0.223 44 S C 1.817 176.410 174.600 -0.011 0.000 1.032 44 S CA 1.174 59.361 58.200 -0.023 0.000 1.005 44 S CB -0.093 63.095 63.200 -0.020 0.000 0.867 44 S HN 0.186 nan 8.310 nan 0.000 0.449 45 E N 0.908 121.103 120.200 -0.008 0.000 2.077 45 E HA -0.116 4.233 4.350 -0.001 0.000 0.193 45 E C 2.089 178.705 176.600 0.026 0.000 0.989 45 E CA 0.937 57.344 56.400 0.012 0.000 0.800 45 E CB -0.686 29.025 29.700 0.018 0.000 0.746 45 E HN 0.495 nan 8.360 nan 0.000 0.452 46 L N 1.958 123.192 121.223 0.018 0.000 1.989 46 L HA -0.189 4.150 4.340 -0.001 0.000 0.211 46 L C 1.584 178.458 176.870 0.006 0.000 1.071 46 L CA 1.990 56.842 54.840 0.021 0.000 0.749 46 L CB -0.573 41.493 42.059 0.011 0.000 0.890 46 L HN -0.082 nan 8.230 nan 0.000 0.431 47 D N -0.340 120.060 120.400 -0.001 0.000 2.123 47 D HA -0.243 4.397 4.640 -0.001 0.000 0.196 47 D C 2.143 178.442 176.300 -0.002 0.000 0.992 47 D CA 1.581 55.579 54.000 -0.004 0.000 0.833 47 D CB -0.125 40.671 40.800 -0.007 0.000 0.954 47 D HN 0.441 nan 8.370 nan 0.000 0.455 48 K N 0.603 121.004 120.400 0.002 0.000 2.097 48 K HA -0.057 4.262 4.320 -0.001 0.000 0.206 48 K C 1.922 178.526 176.600 0.006 0.000 1.049 48 K CA 1.284 57.574 56.287 0.004 0.000 0.933 48 K CB -0.002 32.502 32.500 0.007 0.000 0.717 48 K HN 0.032 nan 8.250 nan 0.000 0.442 49 A N 0.958 123.783 122.820 0.009 0.000 1.929 49 A HA -0.042 4.277 4.320 -0.001 0.000 0.216 49 A C 1.963 179.531 177.584 -0.026 0.000 1.176 49 A CA 1.000 53.035 52.037 -0.004 0.000 0.628 49 A CB -0.254 18.741 19.000 -0.008 0.000 0.816 49 A HN 0.294 nan 8.150 nan 0.000 0.444 50 I N -1.388 119.168 120.570 -0.022 0.000 2.703 50 I HA 0.095 4.265 4.170 -0.001 0.000 0.259 50 I C 1.797 177.907 176.117 -0.012 0.000 1.151 50 I CA 1.461 62.748 61.300 -0.022 0.000 1.470 50 I CB -1.376 36.614 38.000 -0.017 0.000 1.112 50 I HN 0.531 nan 8.210 nan 0.000 0.437 51 G N 2.582 111.377 108.800 -0.007 0.000 2.140 51 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.211 51 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.211 51 G C 0.370 175.268 174.900 -0.004 0.000 1.013 51 G CA 0.401 45.498 45.100 -0.005 0.000 0.705 51 G HN 0.607 nan 8.290 nan 0.000 0.508 52 R N -1.902 118.596 120.500 -0.004 0.000 2.728 52 R HA 0.470 4.809 4.340 -0.001 0.000 0.274 52 R C -1.601 174.697 176.300 -0.004 0.000 1.030 52 R CA -0.924 55.174 56.100 -0.003 0.000 0.876 52 R CB 0.012 30.311 30.300 -0.003 0.000 1.259 52 R HN -0.007 nan 8.270 nan 0.000 0.468 53 N N 0.323 119.021 118.700 -0.003 0.000 2.402 53 N HA 0.224 4.964 4.740 -0.001 0.000 0.252 53 N C -0.205 175.304 175.510 -0.003 0.000 1.118 53 N CA -0.285 52.762 53.050 -0.004 0.000 0.945 53 N CB 0.865 39.349 38.487 -0.004 0.000 1.147 53 N HN 0.510 nan 8.380 nan 0.000 0.495 54 C N 1.164 120.462 119.300 -0.003 0.000 2.590 54 C HA 0.212 4.671 4.460 -0.001 0.000 0.272 54 C C 1.151 176.141 174.990 -0.000 0.000 1.338 54 C CA -0.307 58.711 59.018 0.000 0.000 1.746 54 C CB -1.381 26.361 27.740 0.002 0.000 2.020 54 C HN 0.941 nan 8.230 nan 0.000 0.531 55 N N 0.080 118.777 118.700 -0.005 0.000 2.754 55 N HA -0.141 4.599 4.740 -0.001 0.000 0.248 55 N C 0.724 176.231 175.510 -0.004 0.000 1.093 55 N CA 1.421 54.467 53.050 -0.006 0.000 0.699 55 N CB -1.395 37.091 38.487 -0.002 0.000 1.016 55 N HN 0.911 nan 8.380 nan 0.000 0.552 56 G N -2.379 106.417 108.800 -0.007 0.000 2.175 56 G HA2 -0.161 3.799 3.960 -0.001 0.000 0.265 56 G HA3 -0.161 3.799 3.960 -0.001 0.000 0.265 56 G C 0.251 175.165 174.900 0.023 0.000 0.979 56 G CA 1.151 46.250 45.100 -0.001 0.000 0.663 56 G HN 1.659 nan 8.290 nan 0.000 0.533 57 V N -0.035 119.892 119.914 0.022 0.000 2.925 57 V HA 0.891 5.011 4.120 -0.001 0.000 0.311 57 V C -0.055 176.055 176.094 0.027 0.000 1.104 57 V CA -0.556 61.764 62.300 0.032 0.000 0.954 57 V CB 2.128 33.968 31.823 0.029 0.000 1.022 57 V HN 1.073 nan 8.190 nan 0.000 0.427 58 I N 2.088 122.678 120.570 0.033 0.000 3.239 58 I HA 0.884 5.053 4.170 -0.001 0.000 0.314 58 I C 0.075 176.207 176.117 0.024 0.000 1.126 58 I CA -0.483 60.832 61.300 0.025 0.000 0.973 58 I CB 2.229 40.245 38.000 0.027 0.000 1.252 58 I HN 0.813 nan 8.210 nan 0.000 0.463 59 T N -1.308 113.258 114.554 0.019 0.000 2.927 59 T HA 0.320 4.669 4.350 -0.001 0.000 0.281 59 T C 0.724 175.436 174.700 0.021 0.000 0.998 59 T CA -0.472 61.638 62.100 0.017 0.000 1.019 59 T CB 1.914 70.789 68.868 0.011 0.000 1.061 59 T HN 0.908 nan 8.240 nan 0.000 0.518 60 K N 0.578 120.988 120.400 0.017 0.000 2.063 60 K HA -0.185 4.135 4.320 -0.001 0.000 0.208 60 K C 1.529 178.145 176.600 0.026 0.000 1.048 60 K CA 2.109 58.407 56.287 0.020 0.000 0.928 60 K CB -0.494 32.013 32.500 0.012 0.000 0.713 60 K HN 0.720 nan 8.250 nan 0.000 0.442 61 D N 0.077 120.489 120.400 0.019 0.000 2.144 61 D HA -0.118 4.521 4.640 -0.001 0.000 0.199 61 D C 1.589 177.904 176.300 0.026 0.000 0.984 61 D CA 1.272 55.284 54.000 0.019 0.000 0.834 61 D CB 0.161 40.967 40.800 0.009 0.000 0.955 61 D HN 0.347 nan 8.370 nan 0.000 0.465 62 E N 0.129 120.342 120.200 0.021 0.000 2.072 62 E HA -0.137 4.212 4.350 -0.001 0.000 0.191 62 E C 2.134 178.753 176.600 0.032 0.000 0.985 62 E CA 0.855 57.266 56.400 0.018 0.000 0.801 62 E CB -0.074 29.631 29.700 0.009 0.000 0.750 62 E HN 0.236 nan 8.360 nan 0.000 0.452 63 A N 1.342 124.189 122.820 0.044 0.000 1.883 63 A HA -0.273 4.046 4.320 -0.001 0.000 0.217 63 A C 1.932 179.590 177.584 0.125 0.000 1.186 63 A CA 1.749 53.827 52.037 0.068 0.000 0.624 63 A CB -0.476 18.557 19.000 0.055 0.000 0.822 63 A HN 0.161 nan 8.150 nan 0.000 0.444 64 E N -0.694 119.579 120.200 0.121 0.000 2.150 64 E HA -0.177 4.173 4.350 -0.001 0.000 0.193 64 E C 2.044 178.751 176.600 0.178 0.000 0.985 64 E CA 1.347 57.862 56.400 0.190 0.000 0.814 64 E CB -0.068 29.701 29.700 0.116 0.000 0.752 64 E HN 0.723 nan 8.360 nan 0.000 0.466 65 K N 0.925 121.386 120.400 0.101 0.000 2.057 65 K HA -0.129 4.190 4.320 -0.001 0.000 0.206 65 K C 1.990 178.649 176.600 0.099 0.000 1.050 65 K CA 0.946 57.275 56.287 0.071 0.000 0.935 65 K CB -0.075 32.443 32.500 0.031 0.000 0.715 65 K HN 0.076 nan 8.250 nan 0.000 0.439 66 L N 0.331 121.607 121.223 0.089 0.000 2.046 66 L HA -0.162 4.178 4.340 -0.001 0.000 0.208 66 L C 2.444 179.475 176.870 0.268 0.000 1.077 66 L CA 1.532 56.405 54.840 0.055 0.000 0.747 66 L CB -0.444 41.552 42.059 -0.105 0.000 0.896 66 L HN 0.298 nan 8.230 nan 0.000 0.432 67 F N 0.927 120.975 119.950 0.163 0.000 2.095 67 F HA -0.308 4.219 4.527 -0.001 0.000 0.298 67 F C 2.255 178.251 175.800 0.327 0.000 1.104 67 F CA 1.813 59.983 58.000 0.284 0.000 1.232 67 F CB -0.037 39.112 39.000 0.249 0.000 0.987 67 F HN 0.164 nan 8.300 nan 0.000 0.475 68 N N -0.203 118.637 118.700 0.233 0.000 2.104 68 N HA -0.246 4.494 4.740 -0.001 0.000 0.190 68 N C 1.690 177.284 175.510 0.141 0.000 1.024 68 N CA 1.582 54.718 53.050 0.142 0.000 0.853 68 N CB -0.164 38.350 38.487 0.044 0.000 1.008 68 N HN 0.435 nan 8.380 nan 0.000 0.424 69 Q N 0.295 120.176 119.800 0.135 0.000 2.084 69 Q HA -0.159 4.181 4.340 -0.001 0.000 0.202 69 Q C 1.112 177.191 176.000 0.132 0.000 0.978 69 Q CA 1.194 57.062 55.803 0.108 0.000 0.844 69 Q CB 0.056 28.845 28.738 0.085 0.000 0.898 69 Q HN 0.404 nan 8.270 nan 0.000 0.426 70 D N -0.204 120.326 120.400 0.217 0.000 2.117 70 D HA -0.120 4.520 4.640 -0.001 0.000 0.197 70 D C 1.974 178.410 176.300 0.227 0.000 0.987 70 D CA 0.931 55.073 54.000 0.236 0.000 0.829 70 D CB -0.150 40.880 40.800 0.383 0.000 0.961 70 D HN 0.052 nan 8.370 nan 0.000 0.460 71 V N 1.280 121.310 119.914 0.194 0.000 2.358 71 V HA -0.193 3.927 4.120 -0.001 0.000 0.246 71 V C 2.196 178.289 176.094 -0.001 0.000 1.047 71 V CA 1.530 63.840 62.300 0.015 0.000 1.035 71 V CB -0.359 31.205 31.823 -0.431 0.000 0.658 71 V HN 0.127 nan 8.190 nan 0.000 0.452 72 D N 0.325 120.746 120.400 0.034 0.000 2.106 72 D HA -0.202 4.438 4.640 -0.001 0.000 0.191 72 D C 2.210 178.512 176.300 0.002 0.000 0.997 72 D CA 1.908 55.922 54.000 0.023 0.000 0.834 72 D CB 0.004 40.831 40.800 0.044 0.000 0.956 72 D HN 0.403 nan 8.370 nan 0.000 0.448 73 A N 0.876 123.708 122.820 0.020 0.000 1.902 73 A HA -0.062 4.258 4.320 -0.001 0.000 0.217 73 A C 2.385 179.957 177.584 -0.021 0.000 1.181 73 A CA 2.508 54.545 52.037 -0.000 0.000 0.623 73 A CB -0.790 18.215 19.000 0.009 0.000 0.818 73 A HN 0.305 nan 8.150 nan 0.000 0.443 74 A N -0.531 122.289 122.820 -0.000 0.000 1.877 74 A HA -0.030 4.289 4.320 -0.001 0.000 0.216 74 A C 2.242 179.786 177.584 -0.067 0.000 1.186 74 A CA 1.897 53.929 52.037 -0.009 0.000 0.620 74 A CB -1.024 18.024 19.000 0.082 0.000 0.822 74 A HN 0.420 nan 8.150 nan 0.000 0.443 75 V N -0.170 119.692 119.914 -0.087 0.000 2.343 75 V HA -0.271 3.848 4.120 -0.001 0.000 0.247 75 V C 2.644 178.618 176.094 -0.199 0.000 1.051 75 V CA 2.340 64.533 62.300 -0.179 0.000 1.036 75 V CB -0.822 30.913 31.823 -0.146 0.000 0.654 75 V HN 0.522 nan 8.190 nan 0.000 0.451 76 R N 0.058 120.486 120.500 -0.119 0.000 2.092 76 R HA -0.053 4.287 4.340 -0.001 0.000 0.231 76 R C 2.461 178.698 176.300 -0.104 0.000 1.119 76 R CA 1.277 57.314 56.100 -0.105 0.000 0.970 76 R CB -0.747 29.517 30.300 -0.061 0.000 0.864 76 R HN 0.595 nan 8.270 nan 0.000 0.440 77 G N 1.055 109.801 108.800 -0.091 0.000 2.421 77 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.216 77 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.216 77 G C 1.422 176.263 174.900 -0.099 0.000 1.171 77 G CA 0.585 45.638 45.100 -0.078 0.000 0.775 77 G HN 0.153 nan 8.290 nan 0.000 0.543 78 I N 0.546 121.032 120.570 -0.141 0.000 2.163 78 I HA -0.175 3.995 4.170 -0.001 0.000 0.243 78 I C 2.596 178.600 176.117 -0.188 0.000 1.085 78 I CA 0.880 62.076 61.300 -0.173 0.000 1.347 78 I CB -0.165 37.657 38.000 -0.295 0.000 1.044 78 I HN 0.117 nan 8.210 nan 0.000 0.408 79 L N 0.161 121.241 121.223 -0.238 0.000 2.362 79 L HA -0.144 4.196 4.340 -0.001 0.000 0.219 79 L C 2.227 179.039 176.870 -0.097 0.000 1.134 79 L CA 1.070 55.798 54.840 -0.187 0.000 0.807 79 L CB -0.472 41.467 42.059 -0.200 0.000 0.927 79 L HN 0.280 nan 8.230 nan 0.000 0.447 80 R N -1.388 119.064 120.500 -0.081 0.000 2.308 80 R HA 0.099 4.439 4.340 -0.001 0.000 0.202 80 R C 0.738 177.016 176.300 -0.038 0.000 0.898 80 R CA -0.216 55.854 56.100 -0.050 0.000 1.046 80 R CB -0.108 30.166 30.300 -0.043 0.000 1.026 80 R HN 0.145 nan 8.270 nan 0.000 0.512 81 N N 1.549 120.224 118.700 -0.043 0.000 2.442 81 N HA 0.067 4.806 4.740 -0.001 0.000 0.265 81 N C 0.649 176.151 175.510 -0.013 0.000 1.138 81 N CA 0.136 53.170 53.050 -0.026 0.000 0.956 81 N CB 1.531 40.001 38.487 -0.028 0.000 1.067 81 N HN 0.139 nan 8.380 nan 0.000 0.474 82 A N 4.680 127.496 122.820 -0.006 0.000 1.972 82 A HA -0.170 4.149 4.320 -0.001 0.000 0.219 82 A C 1.807 179.397 177.584 0.010 0.000 1.169 82 A CA 1.486 53.523 52.037 0.002 0.000 0.635 82 A CB -0.028 18.973 19.000 0.001 0.000 0.810 82 A HN 0.745 nan 8.150 nan 0.000 0.446 83 K N -0.352 120.054 120.400 0.011 0.000 2.262 83 K HA 0.252 4.571 4.320 -0.001 0.000 0.200 83 K C 1.532 178.150 176.600 0.030 0.000 1.049 83 K CA 0.691 56.990 56.287 0.020 0.000 0.979 83 K CB -0.165 32.347 32.500 0.020 0.000 0.773 83 K HN 0.453 nan 8.250 nan 0.000 0.474 84 L N 0.488 121.726 121.223 0.026 0.000 2.249 84 L HA 0.081 4.420 4.340 -0.001 0.000 0.207 84 L C 2.386 179.298 176.870 0.070 0.000 1.090 84 L CA 0.461 55.327 54.840 0.044 0.000 0.802 84 L CB -0.302 41.770 42.059 0.021 0.000 0.947 84 L HN 0.064 nan 8.230 nan 0.000 0.453 85 K N 1.057 121.479 120.400 0.036 0.000 2.020 85 K HA -0.195 4.125 4.320 -0.001 0.000 0.212 85 K C -0.360 176.306 176.600 0.110 0.000 1.050 85 K CA 1.973 58.289 56.287 0.049 0.000 0.929 85 K CB -1.092 31.416 32.500 0.014 0.000 0.714 85 K HN 0.187 nan 8.250 nan 0.000 0.443 86 P HA -0.102 nan 4.420 nan 0.000 0.217 86 P C 1.605 178.972 177.300 0.112 0.000 1.150 86 P CA 0.929 64.080 63.100 0.085 0.000 0.832 86 P CB 0.020 31.752 31.700 0.053 0.000 0.787 87 V N -1.266 118.720 119.914 0.121 0.000 2.270 87 V HA -0.267 3.853 4.120 -0.001 0.000 0.245 87 V C 2.344 178.564 176.094 0.210 0.000 1.043 87 V CA 1.726 64.108 62.300 0.136 0.000 1.014 87 V CB -1.543 30.350 31.823 0.118 0.000 0.645 87 V HN 0.012 nan 8.190 nan 0.000 0.447 88 Y N 1.539 121.909 120.300 0.117 0.000 2.114 88 Y HA -0.296 4.253 4.550 -0.002 0.000 0.282 88 Y C 2.439 178.485 175.900 0.242 0.000 1.165 88 Y CA 1.867 60.065 58.100 0.164 0.000 1.148 88 Y CB -0.514 37.955 38.460 0.014 0.000 0.972 88 Y HN 0.159 nan 8.280 nan 0.000 0.504 89 A N -0.736 122.288 122.820 0.339 0.000 2.019 89 A HA -0.186 4.134 4.320 -0.001 0.000 0.219 89 A C 2.324 180.011 177.584 0.172 0.000 1.164 89 A CA 1.921 54.111 52.037 0.257 0.000 0.644 89 A CB -1.139 17.971 19.000 0.182 0.000 0.805 89 A HN 0.588 nan 8.150 nan 0.000 0.449 90 S N -1.061 114.722 115.700 0.140 0.000 2.527 90 S HA 0.286 4.756 4.470 -0.001 0.000 0.222 90 S C 0.587 175.234 174.600 0.077 0.000 0.985 90 S CA -0.274 57.983 58.200 0.094 0.000 0.921 90 S CB -0.499 62.748 63.200 0.079 0.000 0.772 90 S HN 0.361 nan 8.310 nan 0.000 0.529 91 L N 2.931 124.182 121.223 0.046 0.000 2.421 91 L HA 0.407 4.747 4.340 -0.001 0.000 0.263 91 L C 0.584 177.229 176.870 -0.374 0.000 1.122 91 L CA -0.995 53.801 54.840 -0.073 0.000 0.804 91 L CB 0.482 42.505 42.059 -0.061 0.000 1.150 91 L HN 0.346 nan 8.230 nan 0.000 0.457 92 D N 0.939 121.131 120.400 -0.347 0.000 2.398 92 D HA 0.100 4.739 4.640 -0.001 0.000 0.247 92 D C 0.774 176.672 176.300 -0.670 0.000 1.227 92 D CA -0.172 53.587 54.000 -0.403 0.000 0.980 92 D CB 1.358 42.004 40.800 -0.256 0.000 1.106 92 D HN 0.568 nan 8.370 nan 0.000 0.493 93 A N 0.438 122.999 122.820 -0.431 0.000 1.933 93 A HA -0.096 4.223 4.320 -0.001 0.000 0.218 93 A C 2.342 179.791 177.584 -0.225 0.000 1.175 93 A CA 1.326 53.191 52.037 -0.287 0.000 0.628 93 A CB -0.815 18.149 19.000 -0.060 0.000 0.814 93 A HN 0.427 nan 8.150 nan 0.000 0.444 94 V N -0.120 119.608 119.914 -0.309 0.000 2.323 94 V HA -0.223 3.896 4.120 -0.001 0.000 0.244 94 V C 2.553 178.341 176.094 -0.510 0.000 1.041 94 V CA 2.093 64.103 62.300 -0.485 0.000 1.025 94 V CB -0.779 30.634 31.823 -0.685 0.000 0.656 94 V HN 0.524 nan 8.190 nan 0.000 0.451 95 R N -0.964 119.270 120.500 -0.444 0.000 2.148 95 R HA -0.119 4.220 4.340 -0.001 0.000 0.227 95 R C 2.180 178.365 176.300 -0.192 0.000 1.103 95 R CA 1.291 57.182 56.100 -0.348 0.000 0.983 95 R CB -0.457 29.712 30.300 -0.218 0.000 0.874 95 R HN 0.669 nan 8.270 nan 0.000 0.451 96 H N -0.705 118.210 119.070 -0.259 0.000 2.352 96 H HA -0.176 4.379 4.556 -0.002 0.000 0.299 96 H C 2.204 177.475 175.328 -0.095 0.000 1.097 96 H CA 1.263 57.138 56.048 -0.288 0.000 1.311 96 H CB 0.065 29.588 29.762 -0.399 0.000 1.377 96 H HN 0.241 nan 8.280 nan 0.000 0.504 97 C N 0.338 119.636 119.300 -0.003 0.000 2.425 97 C HA -0.125 4.334 4.460 -0.001 0.000 0.277 97 C C 3.083 177.999 174.990 -0.123 0.000 1.280 97 C CA 0.831 59.838 59.018 -0.019 0.000 1.744 97 C CB -1.004 26.772 27.740 0.060 0.000 1.989 97 C HN 0.659 nan 8.230 nan 0.000 0.491 98 A N -0.056 122.559 122.820 -0.342 0.000 1.933 98 A HA -0.117 4.202 4.320 -0.001 0.000 0.218 98 A C 2.028 179.426 177.584 -0.309 0.000 1.175 98 A CA 1.496 53.192 52.037 -0.569 0.000 0.628 98 A CB -0.526 17.587 19.000 -1.478 0.000 0.814 98 A HN 0.500 nan 8.150 nan 0.000 0.444 99 L N -0.129 121.063 121.223 -0.051 0.000 2.072 99 L HA -0.003 4.336 4.340 -0.001 0.000 0.205 99 L C 2.174 179.121 176.870 0.129 0.000 1.079 99 L CA 1.498 56.472 54.840 0.224 0.000 0.752 99 L CB -0.364 41.916 42.059 0.367 0.000 0.906 99 L HN 0.425 nan 8.230 nan 0.000 0.436 100 I N -0.371 120.271 120.570 0.119 0.000 2.286 100 I HA -0.285 3.885 4.170 -0.001 0.000 0.248 100 I C 2.341 178.509 176.117 0.085 0.000 1.115 100 I CA 1.212 62.567 61.300 0.090 0.000 1.392 100 I CB -0.631 37.407 38.000 0.063 0.000 1.065 100 I HN 0.423 nan 8.210 nan 0.000 0.418 101 N N 1.470 120.196 118.700 0.043 0.000 2.069 101 N HA -0.203 4.537 4.740 -0.001 0.000 0.191 101 N C 1.959 177.543 175.510 0.124 0.000 1.031 101 N CA 1.818 54.910 53.050 0.070 0.000 0.852 101 N CB -0.100 38.417 38.487 0.051 0.000 1.018 101 N HN 0.290 nan 8.380 nan 0.000 0.423 102 M N -0.111 119.511 119.600 0.037 0.000 2.117 102 M HA -0.119 4.361 4.480 -0.001 0.000 0.262 102 M C 2.195 178.454 176.300 -0.068 0.000 1.065 102 M CA 0.986 56.222 55.300 -0.107 0.000 1.114 102 M CB -0.062 32.356 32.600 -0.304 0.000 1.361 102 M HN -0.049 nan 8.290 nan 0.000 0.408 103 V N -0.322 119.592 119.914 -0.000 0.000 2.427 103 V HA -0.256 3.863 4.120 -0.001 0.000 0.248 103 V C 2.068 178.203 176.094 0.068 0.000 1.051 103 V CA 1.682 63.987 62.300 0.007 0.000 1.048 103 V CB -0.712 31.117 31.823 0.011 0.000 0.666 103 V HN 0.368 nan 8.190 nan 0.000 0.456 104 F N 0.640 120.585 119.950 -0.008 0.000 2.126 104 F HA -0.255 4.272 4.527 -0.001 0.000 0.299 104 F C 2.556 178.381 175.800 0.043 0.000 1.096 104 F CA 2.410 60.428 58.000 0.030 0.000 1.255 104 F CB -0.082 38.957 39.000 0.065 0.000 0.997 104 F HN 0.144 nan 8.300 nan 0.000 0.479 105 Q N -0.036 119.936 119.800 0.285 0.000 2.123 105 Q HA -0.125 4.214 4.340 -0.001 0.000 0.196 105 Q C 1.850 177.903 176.000 0.090 0.000 0.958 105 Q CA 1.671 57.604 55.803 0.217 0.000 0.841 105 Q CB 0.003 28.904 28.738 0.272 0.000 0.915 105 Q HN 0.619 nan 8.270 nan 0.000 0.455 106 M N -2.646 116.964 119.600 0.017 0.000 2.306 106 M HA 0.439 4.918 4.480 -0.001 0.000 0.292 106 M C 0.389 176.676 176.300 -0.022 0.000 1.018 106 M CA 0.359 55.660 55.300 0.001 0.000 1.007 106 M CB 1.523 34.105 32.600 -0.030 0.000 1.510 106 M HN 0.071 nan 8.290 nan 0.000 0.537 107 G N 2.712 111.486 108.800 -0.044 0.000 2.705 107 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.686 107 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.686 107 G C 0.082 174.958 174.900 -0.041 0.000 1.285 107 G CA 0.054 45.123 45.100 -0.051 0.000 0.800 107 G HN 0.745 nan 8.290 nan 0.000 0.611 108 E N -0.529 119.648 120.200 -0.039 0.000 2.153 108 E HA -0.175 4.174 4.350 -0.001 0.000 0.194 108 E C 2.192 178.784 176.600 -0.012 0.000 0.988 108 E CA 2.166 58.548 56.400 -0.030 0.000 0.811 108 E CB -0.496 29.184 29.700 -0.033 0.000 0.746 108 E HN 0.719 nan 8.360 nan 0.000 0.466 109 T N 0.155 114.704 114.554 -0.008 0.000 2.708 109 T HA -0.101 4.248 4.350 -0.001 0.000 0.266 109 T C 2.105 176.826 174.700 0.036 0.000 1.037 109 T CA 1.247 63.352 62.100 0.009 0.000 1.146 109 T CB -1.032 67.837 68.868 0.002 0.000 0.865 109 T HN 0.399 nan 8.240 nan 0.000 0.435 110 G N 1.299 110.122 108.800 0.039 0.000 2.446 110 G HA2 -0.166 3.794 3.960 -0.001 0.000 0.217 110 G HA3 -0.166 3.794 3.960 -0.001 0.000 0.217 110 G C 1.707 176.696 174.900 0.149 0.000 1.168 110 G CA 0.992 46.149 45.100 0.094 0.000 0.771 110 G HN 0.465 nan 8.290 nan 0.000 0.551 111 V N 1.657 121.576 119.914 0.009 0.000 2.343 111 V HA -0.105 4.014 4.120 -0.001 0.000 0.247 111 V C 3.304 179.441 176.094 0.072 0.000 1.051 111 V CA 1.811 64.059 62.300 -0.087 0.000 1.036 111 V CB -0.908 30.808 31.823 -0.178 0.000 0.654 111 V HN 0.465 nan 8.190 nan 0.000 0.451 112 A N 0.646 123.503 122.820 0.061 0.000 2.131 112 A HA -0.093 4.226 4.320 -0.001 0.000 0.220 112 A C 2.253 179.901 177.584 0.106 0.000 1.158 112 A CA 1.682 53.759 52.037 0.067 0.000 0.665 112 A CB -0.892 18.130 19.000 0.036 0.000 0.795 112 A HN 0.569 nan 8.150 nan 0.000 0.460 113 G N -2.015 106.883 108.800 0.164 0.000 2.650 113 G HA2 0.086 4.046 3.960 -0.001 0.000 0.214 113 G HA3 0.086 4.046 3.960 -0.001 0.000 0.214 113 G C 0.609 175.582 174.900 0.122 0.000 1.136 113 G CA -0.025 45.150 45.100 0.125 0.000 0.789 113 G HN 0.476 nan 8.290 nan 0.000 0.536 114 F N 2.208 122.142 119.950 -0.027 0.000 2.859 114 F HA 0.149 4.675 4.527 -0.002 0.000 0.315 114 F C 2.080 177.862 175.800 -0.029 0.000 1.207 114 F CA -0.447 57.537 58.000 -0.027 0.000 1.370 114 F CB -0.172 38.798 39.000 -0.049 0.000 1.314 114 F HN -0.038 nan 8.300 nan 0.000 0.555 115 T N -0.467 114.144 114.554 0.094 0.000 2.592 115 T HA -0.302 4.048 4.350 -0.001 0.000 0.267 115 T C 1.954 176.673 174.700 0.032 0.000 1.060 115 T CA 1.914 64.043 62.100 0.048 0.000 1.167 115 T CB -0.157 68.721 68.868 0.015 0.000 0.863 115 T HN 0.378 nan 8.240 nan 0.000 0.431 116 N N 0.831 119.541 118.700 0.017 0.000 2.120 116 N HA -0.025 4.715 4.740 -0.001 0.000 0.188 116 N C 2.238 177.754 175.510 0.011 0.000 1.024 116 N CA 1.099 54.151 53.050 0.003 0.000 0.852 116 N CB -0.593 37.888 38.487 -0.011 0.000 1.003 116 N HN 0.297 nan 8.380 nan 0.000 0.424 117 S N 1.294 117.025 115.700 0.051 0.000 2.368 117 S HA 0.036 4.506 4.470 -0.001 0.000 0.225 117 S C 2.151 176.739 174.600 -0.020 0.000 1.030 117 S CA 0.578 58.802 58.200 0.041 0.000 0.999 117 S CB -0.236 63.053 63.200 0.148 0.000 0.844 117 S HN 0.240 nan 8.310 nan 0.000 0.459 118 L N 1.142 122.371 121.223 0.010 0.000 2.042 118 L HA -0.170 4.170 4.340 -0.001 0.000 0.210 118 L C 2.607 179.461 176.870 -0.028 0.000 1.076 118 L CA 1.390 56.221 54.840 -0.015 0.000 0.749 118 L CB -0.553 41.519 42.059 0.022 0.000 0.893 118 L HN 0.291 nan 8.230 nan 0.000 0.432 119 R N -0.352 120.133 120.500 -0.023 0.000 2.075 119 R HA -0.118 4.221 4.340 -0.001 0.000 0.232 119 R C 2.231 178.487 176.300 -0.074 0.000 1.126 119 R CA 1.249 57.326 56.100 -0.039 0.000 0.963 119 R CB -0.460 29.821 30.300 -0.032 0.000 0.858 119 R HN 0.292 nan 8.270 nan 0.000 0.435 120 M N 0.800 120.352 119.600 -0.080 0.000 2.117 120 M HA -0.138 4.342 4.480 -0.001 0.000 0.262 120 M C 2.209 178.395 176.300 -0.189 0.000 1.065 120 M CA 1.660 56.886 55.300 -0.123 0.000 1.114 120 M CB -0.284 32.261 32.600 -0.091 0.000 1.361 120 M HN 0.117 nan 8.290 nan 0.000 0.408 121 L N -0.529 120.610 121.223 -0.140 0.000 2.046 121 L HA -0.250 4.090 4.340 -0.001 0.000 0.208 121 L C 2.587 179.378 176.870 -0.132 0.000 1.077 121 L CA 1.399 56.174 54.840 -0.108 0.000 0.747 121 L CB -0.631 41.386 42.059 -0.069 0.000 0.896 121 L HN 0.389 nan 8.230 nan 0.000 0.432 122 Q N -0.161 119.587 119.800 -0.088 0.000 2.124 122 Q HA -0.253 4.087 4.340 -0.001 0.000 0.202 122 Q C 2.073 177.993 176.000 -0.135 0.000 0.977 122 Q CA 1.542 57.308 55.803 -0.062 0.000 0.850 122 Q CB 0.081 28.798 28.738 -0.035 0.000 0.901 122 Q HN 0.525 nan 8.270 nan 0.000 0.429 123 Q N -0.211 119.472 119.800 -0.194 0.000 2.482 123 Q HA -0.011 4.329 4.340 -0.001 0.000 0.209 123 Q C -0.398 175.365 176.000 -0.396 0.000 0.961 123 Q CA 0.285 55.951 55.803 -0.229 0.000 0.945 123 Q CB 0.396 29.020 28.738 -0.190 0.000 1.012 123 Q HN 0.192 nan 8.270 nan 0.000 0.515 124 K N 0.292 120.289 120.400 -0.671 0.000 3.117 124 K HA -0.195 4.125 4.320 -0.001 0.000 0.269 124 K C -0.751 175.039 176.600 -1.350 0.000 1.098 124 K CA 0.532 55.966 56.287 -1.422 0.000 0.785 124 K CB -1.325 30.685 32.500 -0.817 0.000 1.242 124 K HN 0.273 nan 8.250 nan 0.000 0.491 125 R N 0.310 120.320 120.500 -0.817 0.000 3.171 125 R HA 0.097 4.436 4.340 -0.001 0.000 0.241 125 R C 0.738 176.860 176.300 -0.298 0.000 1.421 125 R CA -0.364 55.458 56.100 -0.464 0.000 1.444 125 R CB -0.208 29.940 30.300 -0.252 0.000 1.247 125 R HN 0.278 nan 8.270 nan 0.000 0.636 126 W N 0.778 122.073 121.300 -0.009 0.000 2.318 126 W HA -0.223 4.437 4.660 0.001 0.000 0.313 126 W C 1.144 177.669 176.519 0.011 0.000 1.221 126 W CA 0.888 58.235 57.345 0.004 0.000 1.266 126 W CB -0.121 29.350 29.460 0.019 0.000 1.150 126 W HN 0.406 nan 8.180 nan 0.000 0.496 127 D N -0.215 120.309 120.400 0.207 0.000 2.183 127 D HA -0.131 4.509 4.640 -0.001 0.000 0.203 127 D C 1.815 178.160 176.300 0.076 0.000 0.969 127 D CA 1.378 55.455 54.000 0.128 0.000 0.842 127 D CB -0.173 40.681 40.800 0.090 0.000 0.957 127 D HN 0.240 nan 8.370 nan 0.000 0.484 128 E N 0.294 120.516 120.200 0.037 0.000 2.072 128 E HA -0.090 4.259 4.350 -0.001 0.000 0.191 128 E C 2.105 178.715 176.600 0.017 0.000 0.985 128 E CA 0.860 57.265 56.400 0.008 0.000 0.801 128 E CB -0.046 29.637 29.700 -0.028 0.000 0.750 128 E HN 0.223 nan 8.360 nan 0.000 0.452 129 A N 1.515 124.351 122.820 0.027 0.000 1.902 129 A HA -0.143 4.176 4.320 -0.001 0.000 0.217 129 A C 2.403 180.029 177.584 0.070 0.000 1.181 129 A CA 1.711 53.765 52.037 0.028 0.000 0.623 129 A CB -0.732 18.279 19.000 0.018 0.000 0.818 129 A HN 0.296 nan 8.150 nan 0.000 0.443 130 A N -0.628 122.259 122.820 0.111 0.000 1.908 130 A HA -0.021 4.299 4.320 -0.001 0.000 0.218 130 A C 2.238 179.863 177.584 0.068 0.000 1.181 130 A CA 1.849 53.964 52.037 0.130 0.000 0.627 130 A CB -0.908 18.177 19.000 0.142 0.000 0.818 130 A HN 0.392 nan 8.150 nan 0.000 0.445 131 V N 1.014 120.948 119.914 0.034 0.000 2.358 131 V HA -0.249 3.870 4.120 -0.001 0.000 0.246 131 V C 2.512 178.599 176.094 -0.012 0.000 1.047 131 V CA 2.099 64.392 62.300 -0.011 0.000 1.035 131 V CB -0.890 30.927 31.823 -0.010 0.000 0.658 131 V HN 0.745 nan 8.190 nan 0.000 0.452 132 N N 0.232 118.945 118.700 0.021 0.000 2.120 132 N HA -0.130 4.609 4.740 -0.001 0.000 0.188 132 N C 1.909 177.479 175.510 0.099 0.000 1.024 132 N CA 1.415 54.486 53.050 0.034 0.000 0.852 132 N CB -0.079 38.427 38.487 0.032 0.000 1.003 132 N HN 0.420 nan 8.380 nan 0.000 0.424 133 L N 0.866 122.191 121.223 0.169 0.000 2.127 133 L HA -0.126 4.214 4.340 -0.001 0.000 0.211 133 L C 2.504 179.578 176.870 0.340 0.000 1.089 133 L CA 1.178 56.240 54.840 0.369 0.000 0.757 133 L CB -0.381 41.934 42.059 0.426 0.000 0.899 133 L HN 0.180 nan 8.230 nan 0.000 0.434 134 A N -0.628 122.218 122.820 0.043 0.000 2.121 134 A HA -0.111 4.208 4.320 -0.001 0.000 0.218 134 A C 1.302 178.752 177.584 -0.224 0.000 1.154 134 A CA 0.819 52.644 52.037 -0.354 0.000 0.679 134 A CB -0.244 18.314 19.000 -0.737 0.000 0.795 134 A HN 0.252 nan 8.150 nan 0.000 0.458 135 K N 1.847 122.219 120.400 -0.047 0.000 2.307 135 K HA 0.231 4.551 4.320 -0.001 0.000 0.240 135 K C -0.614 176.014 176.600 0.046 0.000 1.214 135 K CA 0.296 56.575 56.287 -0.013 0.000 1.149 135 K CB -0.257 32.227 32.500 -0.026 0.000 1.668 135 K HN 0.526 nan 8.250 nan 0.000 0.314 136 S N -1.026 114.756 115.700 0.137 0.000 2.565 136 S HA 0.271 4.741 4.470 -0.001 0.000 0.269 136 S C 0.546 175.296 174.600 0.249 0.000 1.153 136 S CA -1.135 57.175 58.200 0.182 0.000 0.835 136 S CB 2.060 65.487 63.200 0.379 0.000 1.122 136 S HN 0.487 nan 8.310 nan 0.000 0.462 137 R N -0.236 120.393 120.500 0.214 0.000 2.096 137 R HA -0.116 4.224 4.340 -0.001 0.000 0.235 137 R C 1.863 178.348 176.300 0.308 0.000 1.127 137 R CA 2.021 58.247 56.100 0.211 0.000 0.968 137 R CB -0.479 29.922 30.300 0.168 0.000 0.861 137 R HN 0.794 nan 8.270 nan 0.000 0.440 138 W N 0.705 122.136 121.300 0.217 0.000 2.317 138 W HA -0.321 4.339 4.660 0.000 0.000 0.318 138 W C 1.870 178.525 176.519 0.225 0.000 1.227 138 W CA 2.005 59.495 57.345 0.242 0.000 1.269 138 W CB -1.007 28.669 29.460 0.360 0.000 1.155 138 W HN 0.195 nan 8.180 nan 0.000 0.484 139 Y N 1.525 121.834 120.300 0.015 0.000 2.145 139 Y HA -0.248 4.301 4.550 -0.001 0.000 0.286 139 Y C 2.189 178.008 175.900 -0.134 0.000 1.145 139 Y CA 2.766 60.711 58.100 -0.257 0.000 1.148 139 Y CB -0.970 37.436 38.460 -0.090 0.000 0.981 139 Y HN 0.031 nan 8.280 nan 0.000 0.507 140 N N -0.709 118.065 118.700 0.124 0.000 2.244 140 N HA -0.162 4.577 4.740 -0.001 0.000 0.183 140 N C 1.624 177.111 175.510 -0.038 0.000 1.016 140 N CA 1.214 54.288 53.050 0.039 0.000 0.866 140 N CB -0.043 38.511 38.487 0.113 0.000 0.980 140 N HN 0.356 nan 8.380 nan 0.000 0.430 141 Q N -0.485 119.311 119.800 -0.006 0.000 2.163 141 Q HA 0.063 4.402 4.340 -0.001 0.000 0.198 141 Q C 0.489 176.450 176.000 -0.064 0.000 0.954 141 Q CA 1.053 56.851 55.803 -0.008 0.000 0.851 141 Q CB 0.073 28.847 28.738 0.060 0.000 0.928 141 Q HN 0.424 nan 8.270 nan 0.000 0.459 142 T N -1.771 112.703 114.554 -0.133 0.000 3.410 142 T HA 0.286 4.635 4.350 -0.001 0.000 0.328 142 T C -2.253 172.230 174.700 -0.361 0.000 1.567 142 T CA -1.555 60.440 62.100 -0.175 0.000 1.626 142 T CB 1.366 70.195 68.868 -0.065 0.000 0.939 142 T HN -0.095 nan 8.240 nan 0.000 0.656 143 P HA -0.118 nan 4.420 nan 0.000 0.217 143 P C 1.071 178.092 177.300 -0.465 0.000 1.150 143 P CA 1.135 63.840 63.100 -0.657 0.000 0.832 143 P CB 0.141 31.473 31.700 -0.614 0.000 0.787 144 N N -0.491 118.039 118.700 -0.284 0.000 2.142 144 N HA -0.102 4.638 4.740 -0.001 0.000 0.186 144 N C 2.195 177.599 175.510 -0.176 0.000 1.023 144 N CA 0.477 53.406 53.050 -0.201 0.000 0.852 144 N CB -0.295 38.108 38.487 -0.140 0.000 0.998 144 N HN 0.070 nan 8.380 nan 0.000 0.424 145 R N 1.149 121.559 120.500 -0.151 0.000 2.066 145 R HA -0.018 4.322 4.340 -0.001 0.000 0.232 145 R C 2.154 178.393 176.300 -0.101 0.000 1.131 145 R CA 1.261 57.323 56.100 -0.062 0.000 0.955 145 R CB -0.217 30.105 30.300 0.036 0.000 0.851 145 R HN 0.154 nan 8.270 nan 0.000 0.432 146 A N 1.630 124.227 122.820 -0.372 0.000 1.908 146 A HA -0.204 4.116 4.320 -0.001 0.000 0.218 146 A C 1.998 179.443 177.584 -0.232 0.000 1.181 146 A CA 1.790 53.403 52.037 -0.707 0.000 0.627 146 A CB -0.402 17.804 19.000 -1.323 0.000 0.818 146 A HN 0.383 nan 8.150 nan 0.000 0.445 147 K N -0.726 119.578 120.400 -0.161 0.000 2.103 147 K HA -0.140 4.179 4.320 -0.001 0.000 0.207 147 K C 2.294 178.894 176.600 0.001 0.000 1.048 147 K CA 1.419 57.702 56.287 -0.007 0.000 0.930 147 K CB -0.195 32.283 32.500 -0.036 0.000 0.716 147 K HN 0.423 nan 8.250 nan 0.000 0.444 148 R N 0.467 120.934 120.500 -0.055 0.000 2.066 148 R HA -0.075 4.265 4.340 -0.001 0.000 0.232 148 R C 2.352 178.709 176.300 0.095 0.000 1.131 148 R CA 1.150 57.192 56.100 -0.096 0.000 0.955 148 R CB -0.375 29.719 30.300 -0.344 0.000 0.851 148 R HN 0.002 nan 8.270 nan 0.000 0.432 149 V N 1.360 121.388 119.914 0.190 0.000 2.358 149 V HA -0.211 3.909 4.120 -0.001 0.000 0.246 149 V C 2.244 178.470 176.094 0.219 0.000 1.047 149 V CA 1.589 64.029 62.300 0.233 0.000 1.035 149 V CB -0.339 31.738 31.823 0.424 0.000 0.658 149 V HN 0.271 nan 8.190 nan 0.000 0.452 150 I N -0.072 120.696 120.570 0.330 0.000 2.226 150 I HA -0.227 3.942 4.170 -0.001 0.000 0.245 150 I C 2.514 178.779 176.117 0.247 0.000 1.100 150 I CA 1.731 63.267 61.300 0.393 0.000 1.374 150 I CB -0.565 37.627 38.000 0.320 0.000 1.057 150 I HN 0.296 nan 8.210 nan 0.000 0.413 151 T N -0.014 114.621 114.554 0.135 0.000 2.788 151 T HA -0.151 4.199 4.350 -0.001 0.000 0.268 151 T C 1.886 176.594 174.700 0.013 0.000 1.044 151 T CA 1.904 64.045 62.100 0.068 0.000 1.139 151 T CB -0.263 68.624 68.868 0.031 0.000 0.867 151 T HN 0.381 nan 8.240 nan 0.000 0.454 152 T N 1.375 115.919 114.554 -0.016 0.000 2.746 152 T HA 0.012 4.361 4.350 -0.001 0.000 0.267 152 T C 1.594 176.152 174.700 -0.237 0.000 1.039 152 T CA 0.998 62.989 62.100 -0.181 0.000 1.142 152 T CB -0.519 68.212 68.868 -0.229 0.000 0.866 152 T HN 0.385 nan 8.240 nan 0.000 0.444 153 F N 0.972 120.865 119.950 -0.095 0.000 2.134 153 F HA -0.021 4.506 4.527 -0.000 0.000 0.299 153 F C 2.848 178.523 175.800 -0.209 0.000 1.097 153 F CA 0.799 58.723 58.000 -0.128 0.000 1.264 153 F CB -0.056 38.980 39.000 0.060 0.000 1.001 153 F HN -0.045 nan 8.300 nan 0.000 0.479 154 R N 0.083 120.657 120.500 0.124 0.000 2.075 154 R HA -0.146 4.194 4.340 -0.001 0.000 0.232 154 R C 2.172 178.392 176.300 -0.132 0.000 1.126 154 R CA 1.983 58.125 56.100 0.069 0.000 0.963 154 R CB -0.411 29.958 30.300 0.115 0.000 0.858 154 R HN 0.347 nan 8.270 nan 0.000 0.435 155 T N -4.372 110.079 114.554 -0.172 0.000 3.037 155 T HA 0.166 4.516 4.350 -0.001 0.000 0.252 155 T C 1.273 175.777 174.700 -0.325 0.000 1.073 155 T CA 0.589 62.566 62.100 -0.206 0.000 1.091 155 T CB 0.641 69.437 68.868 -0.119 0.000 0.935 155 T HN 0.381 nan 8.240 nan 0.000 0.488 156 G N 1.795 110.338 108.800 -0.429 0.000 2.168 156 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.257 156 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.257 156 G C 0.257 174.906 174.900 -0.418 0.000 0.997 156 G CA 0.922 45.735 45.100 -0.479 0.000 0.708 156 G HN 1.258 nan 8.290 nan 0.000 0.520 157 T N -4.860 109.472 114.554 -0.369 0.000 2.858 157 T HA 0.599 4.949 4.350 -0.001 0.000 0.285 157 T C 0.373 174.861 174.700 -0.354 0.000 1.052 157 T CA -0.452 61.460 62.100 -0.313 0.000 1.009 157 T CB 1.342 70.139 68.868 -0.119 0.000 1.241 157 T HN 0.283 nan 8.240 nan 0.000 0.542 158 W N 0.202 121.500 121.300 -0.003 0.000 3.239 158 W HA 0.252 4.912 4.660 -0.000 0.000 0.368 158 W C 0.900 177.478 176.519 0.098 0.000 1.154 158 W CA -0.557 56.823 57.345 0.059 0.000 1.860 158 W CB 0.176 29.652 29.460 0.026 0.000 1.094 158 W HN 0.721 nan 8.180 nan 0.000 0.643 159 D N 0.876 121.398 120.400 0.205 0.000 2.172 159 D HA -0.234 4.405 4.640 -0.001 0.000 0.196 159 D C 2.189 178.555 176.300 0.109 0.000 0.999 159 D CA 1.754 55.834 54.000 0.133 0.000 0.856 159 D CB -0.597 40.238 40.800 0.058 0.000 0.934 159 D HN 0.211 nan 8.370 nan 0.000 0.453 160 A N -0.670 122.211 122.820 0.102 0.000 2.121 160 A HA -0.125 4.195 4.320 -0.001 0.000 0.218 160 A C 1.381 178.848 177.584 -0.196 0.000 1.154 160 A CA 0.814 52.814 52.037 -0.061 0.000 0.679 160 A CB -0.468 18.459 19.000 -0.122 0.000 0.795 160 A HN 0.284 nan 8.150 nan 0.000 0.458 161 Y N -0.871 119.506 120.300 0.127 0.000 2.442 161 Y HA 0.251 4.800 4.550 -0.001 0.000 0.250 161 Y C 0.423 176.358 175.900 0.059 0.000 1.113 161 Y CA -0.202 57.961 58.100 0.105 0.000 1.273 161 Y CB 0.359 38.918 38.460 0.165 0.000 1.138 161 Y HN 0.015 nan 8.280 nan 0.000 0.522 162 K N 1.672 122.183 120.400 0.185 0.000 2.322 162 K HA 0.116 4.435 4.320 -0.001 0.000 0.283 162 K C 0.335 176.967 176.600 0.054 0.000 1.042 162 K CA 0.444 56.794 56.287 0.106 0.000 0.958 162 K CB 0.138 32.700 32.500 0.103 0.000 0.984 162 K HN 0.161 nan 8.250 nan 0.000 0.473 163 N N 0.223 118.944 118.700 0.035 0.000 2.968 163 N HA -0.171 4.569 4.740 -0.001 0.000 0.199 163 N C -0.423 175.092 175.510 0.009 0.000 0.935 163 N CA 0.597 53.656 53.050 0.015 0.000 1.036 163 N CB -1.116 37.376 38.487 0.008 0.000 1.008 163 N HN 0.315 nan 8.380 nan 0.000 0.568 164 L N 0.000 121.235 121.223 0.021 0.000 2.949 164 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 164 L CA 0.000 54.850 54.840 0.016 0.000 0.813 164 L CB 0.000 42.074 42.059 0.025 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502