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 1hds_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLTAEEKAAV TGFWGKVDVD VVGAQALGRL LVVYPWTQRF FQHFGNLSSA DATA SEQUENCE GAVMNNPKVK AHGKRVLDAF TQGLKHLDDL KGAFAQLSGL HCNKLHVNPQ DATA SEQUENCE NFRLLGNVLA LVVARNFGGQ FTPNVQALFQ KVVAGVANAL AHKYH 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 0.000 176.253 176.300 -0.078 0.000 1.140 1 M CA 0.000 55.249 55.300 -0.085 0.000 0.988 1 M CB 0.000 32.548 32.600 -0.087 0.000 1.302 2 L N -2.650 118.531 121.223 -0.070 0.000 2.643 2 L HA 0.561 4.898 4.340 -0.005 0.000 0.256 2 L C 0.363 177.203 176.870 -0.050 0.000 0.828 2 L CA -0.922 53.879 54.840 -0.065 0.000 1.186 2 L CB 0.315 42.329 42.059 -0.075 0.000 1.621 2 L HN 0.091 nan 8.230 nan 0.000 0.368 3 T N -0.012 114.515 114.554 -0.046 0.000 2.802 3 T HA 0.378 4.725 4.350 -0.005 0.000 0.305 3 T C 0.845 175.525 174.700 -0.034 0.000 1.053 3 T CA 0.637 62.716 62.100 -0.034 0.000 1.058 3 T CB 1.318 70.169 68.868 -0.029 0.000 0.988 3 T HN 0.639 nan 8.240 nan 0.000 0.539 4 A N 1.219 124.024 122.820 -0.025 0.000 2.218 4 A HA 0.109 4.426 4.320 -0.005 0.000 0.209 4 A C 2.015 179.588 177.584 -0.018 0.000 1.168 4 A CA 0.394 52.416 52.037 -0.025 0.000 0.804 4 A CB -0.263 18.723 19.000 -0.023 0.000 0.834 4 A HN 0.828 nan 8.150 nan 0.000 0.482 5 E N 0.064 120.253 120.200 -0.017 0.000 2.285 5 E HA -0.082 4.265 4.350 -0.005 0.000 0.194 5 E C 1.306 177.898 176.600 -0.013 0.000 0.997 5 E CA 0.845 57.240 56.400 -0.010 0.000 0.845 5 E CB 0.187 29.879 29.700 -0.014 0.000 0.782 5 E HN 0.778 nan 8.360 nan 0.000 0.491 6 E N -0.253 119.932 120.200 -0.024 0.000 2.406 6 E HA 0.047 4.394 4.350 -0.005 0.000 0.200 6 E C 1.681 178.249 176.600 -0.054 0.000 1.034 6 E CA -0.269 56.105 56.400 -0.044 0.000 1.057 6 E CB 0.264 29.928 29.700 -0.059 0.000 1.751 6 E HN -0.016 nan 8.360 nan 0.000 0.525 7 K N 1.138 121.498 120.400 -0.067 0.000 2.317 7 K HA -0.323 3.994 4.320 -0.005 0.000 0.206 7 K C 1.970 178.560 176.600 -0.016 0.000 1.039 7 K CA 1.264 57.512 56.287 -0.065 0.000 0.935 7 K CB -0.605 31.858 32.500 -0.062 0.000 0.733 7 K HN 0.131 nan 8.250 nan 0.000 0.487 8 A N 2.008 124.824 122.820 -0.006 0.000 1.852 8 A HA -0.214 4.103 4.320 -0.005 0.000 0.217 8 A C 2.562 180.171 177.584 0.042 0.000 1.215 8 A CA 2.605 54.650 52.037 0.014 0.000 0.641 8 A CB -1.191 17.811 19.000 0.005 0.000 0.838 8 A HN 0.427 nan 8.150 nan 0.000 0.450 9 A N -0.567 122.289 122.820 0.060 0.000 1.873 9 A HA -0.203 4.115 4.320 -0.005 0.000 0.219 9 A C 2.437 180.109 177.584 0.148 0.000 1.269 9 A CA 3.756 55.849 52.037 0.093 0.000 0.671 9 A CB -1.594 17.435 19.000 0.048 0.000 0.842 9 A HN 1.476 nan 8.150 nan 0.000 0.460 10 V N -3.169 116.782 119.914 0.062 0.000 2.871 10 V HA -0.079 4.038 4.120 -0.005 0.000 0.256 10 V C 2.067 178.259 176.094 0.164 0.000 1.082 10 V CA 2.608 64.967 62.300 0.098 0.000 1.105 10 V CB -1.468 30.145 31.823 -0.350 0.000 0.713 10 V HN 0.468 nan 8.190 nan 0.000 0.473 11 T N 1.233 115.844 114.554 0.094 0.000 2.788 11 T HA -0.011 4.336 4.350 -0.005 0.000 0.268 11 T C 1.731 176.551 174.700 0.200 0.000 1.044 11 T CA 1.938 64.117 62.100 0.131 0.000 1.139 11 T CB -0.613 68.290 68.868 0.059 0.000 0.867 11 T HN 0.732 nan 8.240 nan 0.000 0.454 12 G N -0.048 108.865 108.800 0.188 0.000 2.439 12 G HA2 -0.029 3.928 3.960 -0.005 0.000 0.212 12 G HA3 -0.029 3.928 3.960 -0.005 0.000 0.212 12 G C 1.286 176.304 174.900 0.197 0.000 1.199 12 G CA -0.049 45.146 45.100 0.158 0.000 0.807 12 G HN 0.510 nan 8.290 nan 0.000 0.537 13 F N 0.089 120.103 119.950 0.107 0.000 2.451 13 F HA 0.073 4.598 4.527 -0.004 0.000 0.299 13 F C 2.161 178.067 175.800 0.177 0.000 1.101 13 F CA 0.516 58.550 58.000 0.057 0.000 1.436 13 F CB 0.200 39.228 39.000 0.046 0.000 1.074 13 F HN 0.301 nan 8.300 nan 0.000 0.553 14 W N 1.696 123.202 121.300 0.343 0.000 2.309 14 W HA -0.163 4.495 4.660 -0.004 0.000 0.326 14 W C 2.208 178.890 176.519 0.272 0.000 1.222 14 W CA 2.169 59.721 57.345 0.345 0.000 1.237 14 W CB -1.266 28.380 29.460 0.309 0.000 1.180 14 W HN 0.161 nan 8.180 nan 0.000 0.456 15 G N 1.765 110.762 108.800 0.329 0.000 2.900 15 G HA2 -0.509 3.448 3.960 -0.005 0.000 0.255 15 G HA3 -0.509 3.448 3.960 -0.005 0.000 0.255 15 G C 1.609 176.549 174.900 0.068 0.000 1.105 15 G CA 2.280 47.478 45.100 0.164 0.000 0.735 15 G HN 0.463 nan 8.290 nan 0.000 0.652 16 K N 0.950 121.391 120.400 0.069 0.000 2.520 16 K HA -0.026 4.291 4.320 -0.005 0.000 0.197 16 K C 0.676 177.452 176.600 0.293 0.000 1.044 16 K CA 0.448 56.806 56.287 0.119 0.000 0.938 16 K CB -0.508 32.007 32.500 0.025 0.000 0.767 16 K HN 0.234 nan 8.250 nan 0.000 0.481 17 V N 3.247 123.359 119.914 0.330 0.000 2.539 17 V HA -0.149 3.968 4.120 -0.005 0.000 0.294 17 V C 0.477 176.504 176.094 -0.111 0.000 0.994 17 V CA 0.853 63.216 62.300 0.104 0.000 1.169 17 V CB -0.098 31.441 31.823 -0.474 0.000 0.898 17 V HN 0.262 nan 8.190 nan 0.000 0.471 18 D N 4.710 125.073 120.400 -0.062 0.000 2.977 18 D HA 0.164 4.801 4.640 -0.005 0.000 0.241 18 D C 1.376 177.629 176.300 -0.079 0.000 1.206 18 D CA 0.257 54.212 54.000 -0.075 0.000 0.902 18 D CB 0.128 40.883 40.800 -0.076 0.000 1.131 18 D HN 0.369 nan 8.370 nan 0.000 0.447 19 V N 1.720 121.573 119.914 -0.101 0.000 2.473 19 V HA -0.469 3.648 4.120 -0.005 0.000 0.224 19 V C 1.125 177.223 176.094 0.007 0.000 1.070 19 V CA 2.525 64.816 62.300 -0.014 0.000 1.074 19 V CB -0.656 31.210 31.823 0.072 0.000 1.007 19 V HN 0.723 nan 8.190 nan 0.000 0.474 20 D N -0.285 120.118 120.400 0.004 0.000 2.886 20 D HA 0.161 4.799 4.640 -0.005 0.000 0.226 20 D C 0.538 176.829 176.300 -0.015 0.000 1.117 20 D CA 1.006 55.005 54.000 -0.000 0.000 1.121 20 D CB -0.053 40.747 40.800 -0.000 0.000 1.186 20 D HN 0.588 nan 8.370 nan 0.000 0.440 21 V N -2.000 117.899 119.914 -0.024 0.000 1.225 21 V HA -0.231 3.886 4.120 -0.005 0.000 0.916 21 V C 1.498 177.567 176.094 -0.043 0.000 2.886 21 V CA 0.478 62.754 62.300 -0.040 0.000 3.948 21 V CB -1.469 30.320 31.823 -0.057 0.000 1.108 21 V HN 0.309 nan 8.190 nan 0.000 1.176 22 V N 0.902 120.791 119.914 -0.042 0.000 2.649 22 V HA 0.137 4.254 4.120 -0.005 0.000 0.248 22 V C 2.165 178.248 176.094 -0.018 0.000 1.054 22 V CA 2.834 65.107 62.300 -0.045 0.000 1.073 22 V CB 0.707 32.497 31.823 -0.055 0.000 0.699 22 V HN 0.666 nan 8.190 nan 0.000 0.463 23 G N -1.550 107.251 108.800 0.002 0.000 2.796 23 G HA2 0.090 4.047 3.960 -0.005 0.000 0.210 23 G HA3 0.090 4.047 3.960 -0.005 0.000 0.210 23 G C 1.645 176.550 174.900 0.009 0.000 1.146 23 G CA 0.741 45.856 45.100 0.024 0.000 0.779 23 G HN 0.534 nan 8.290 nan 0.000 0.535 24 A N 1.390 124.206 122.820 -0.006 0.000 1.917 24 A HA -0.161 4.156 4.320 -0.005 0.000 0.219 24 A C 2.349 179.895 177.584 -0.064 0.000 1.182 24 A CA 2.059 54.071 52.037 -0.042 0.000 0.633 24 A CB -0.339 18.630 19.000 -0.052 0.000 0.819 24 A HN 0.514 nan 8.150 nan 0.000 0.448 25 Q N -0.626 119.144 119.800 -0.050 0.000 1.961 25 Q HA 0.082 4.420 4.340 -0.005 0.000 0.197 25 Q C 2.417 178.387 176.000 -0.050 0.000 0.977 25 Q CA 1.115 56.884 55.803 -0.056 0.000 0.830 25 Q CB -0.572 28.133 28.738 -0.055 0.000 0.896 25 Q HN 0.508 nan 8.270 nan 0.000 0.437 26 A N 1.551 124.346 122.820 -0.042 0.000 1.908 26 A HA -0.155 4.163 4.320 -0.005 0.000 0.218 26 A C 2.146 179.715 177.584 -0.025 0.000 1.181 26 A CA 1.183 53.200 52.037 -0.035 0.000 0.627 26 A CB -0.574 18.399 19.000 -0.044 0.000 0.818 26 A HN 0.325 nan 8.150 nan 0.000 0.445 27 L N -0.375 120.831 121.223 -0.029 0.000 2.044 27 L HA -0.003 4.335 4.340 -0.005 0.000 0.205 27 L C 2.445 179.255 176.870 -0.099 0.000 1.075 27 L CA 2.049 56.859 54.840 -0.050 0.000 0.747 27 L CB -1.930 40.104 42.059 -0.041 0.000 0.903 27 L HN 0.404 nan 8.230 nan 0.000 0.435 28 G N -0.069 108.669 108.800 -0.103 0.000 2.900 28 G HA2 -0.404 3.553 3.960 -0.005 0.000 0.212 28 G HA3 -0.404 3.553 3.960 -0.005 0.000 0.212 28 G C 1.670 176.512 174.900 -0.097 0.000 1.359 28 G CA 1.178 46.211 45.100 -0.111 0.000 0.800 28 G HN 0.263 nan 8.290 nan 0.000 0.680 29 R N -0.038 120.419 120.500 -0.072 0.000 2.139 29 R HA 0.015 4.352 4.340 -0.005 0.000 0.243 29 R C 2.570 178.840 176.300 -0.050 0.000 1.145 29 R CA 0.839 56.900 56.100 -0.066 0.000 0.976 29 R CB -0.683 29.593 30.300 -0.040 0.000 0.866 29 R HN 0.417 nan 8.270 nan 0.000 0.449 30 L N 0.229 121.452 121.223 -0.001 0.000 2.034 30 L HA -0.298 4.039 4.340 -0.005 0.000 0.217 30 L C 1.390 178.258 176.870 -0.003 0.000 1.077 30 L CA 1.913 56.793 54.840 0.066 0.000 0.769 30 L CB -0.627 41.459 42.059 0.044 0.000 0.890 30 L HN 0.218 nan 8.230 nan 0.000 0.435 31 L N -0.044 121.140 121.223 -0.066 0.000 1.952 31 L HA -0.206 4.131 4.340 -0.005 0.000 0.231 31 L C 1.424 178.225 176.870 -0.115 0.000 1.088 31 L CA 1.467 56.249 54.840 -0.096 0.000 0.802 31 L CB -1.152 40.825 42.059 -0.137 0.000 0.903 31 L HN 0.075 nan 8.230 nan 0.000 0.439 32 V N 0.043 119.883 119.914 -0.123 0.000 2.288 32 V HA 0.409 4.526 4.120 -0.005 0.000 0.266 32 V C 0.457 176.431 176.094 -0.199 0.000 1.048 32 V CA 0.427 62.646 62.300 -0.135 0.000 0.842 32 V CB 1.134 32.895 31.823 -0.102 0.000 1.064 32 V HN 0.280 nan 8.190 nan 0.000 0.472 33 V N 5.431 125.129 119.914 -0.361 0.000 5.383 33 V HA -0.028 4.090 4.120 -0.005 0.000 0.128 33 V C -0.659 174.837 176.094 -0.998 0.000 1.254 33 V CA 0.296 62.209 62.300 -0.645 0.000 0.690 33 V CB -0.406 31.016 31.823 -0.669 0.000 0.804 33 V HN 0.659 nan 8.190 nan 0.000 0.672 34 Y N 2.342 122.390 120.300 -0.420 0.000 2.783 34 Y HA 0.508 5.055 4.550 -0.004 0.000 0.382 34 Y C -1.761 173.586 175.900 -0.922 0.000 1.076 34 Y CA -2.655 54.677 58.100 -1.281 0.000 1.530 34 Y CB -0.529 37.063 38.460 -1.446 0.000 1.546 34 Y HN 0.264 nan 8.280 nan 0.000 0.537 35 P HA -0.233 nan 4.420 nan 0.000 0.219 35 P C 1.007 178.347 177.300 0.066 0.000 1.145 35 P CA 1.935 64.991 63.100 -0.074 0.000 0.813 35 P CB -0.109 31.645 31.700 0.089 0.000 0.771 36 W N -0.348 121.042 121.300 0.150 0.000 2.453 36 W HA -0.032 4.625 4.660 -0.005 0.000 0.289 36 W C 1.775 178.435 176.519 0.234 0.000 1.215 36 W CA 1.499 58.939 57.345 0.158 0.000 1.297 36 W CB -2.577 26.966 29.460 0.139 0.000 1.113 36 W HN -0.140 nan 8.180 nan 0.000 0.551 37 T N -1.019 113.437 114.554 -0.163 0.000 2.897 37 T HA -0.282 4.065 4.350 -0.005 0.000 0.271 37 T C 1.510 176.447 174.700 0.395 0.000 1.084 37 T CA 1.634 63.827 62.100 0.154 0.000 1.123 37 T CB -0.630 68.249 68.868 0.017 0.000 0.865 37 T HN 0.440 nan 8.240 nan 0.000 0.496 38 Q N 0.069 120.053 119.800 0.307 0.000 2.491 38 Q HA 0.145 4.482 4.340 -0.005 0.000 0.214 38 Q C 2.086 178.198 176.000 0.186 0.000 0.970 38 Q CA 0.113 56.084 55.803 0.280 0.000 0.960 38 Q CB 0.059 28.884 28.738 0.144 0.000 0.996 38 Q HN 0.548 nan 8.270 nan 0.000 0.524 39 R N -1.677 118.892 120.500 0.115 0.000 2.164 39 R HA 0.091 4.428 4.340 -0.005 0.000 0.198 39 R C 1.192 177.128 176.300 -0.608 0.000 1.028 39 R CA 0.304 56.269 56.100 -0.224 0.000 1.083 39 R CB 0.326 30.352 30.300 -0.456 0.000 1.026 39 R HN 0.189 nan 8.270 nan 0.000 0.514 40 F N -0.094 119.825 119.950 -0.053 0.000 2.456 40 F HA 0.058 4.581 4.527 -0.006 0.000 0.298 40 F C 0.032 175.646 175.800 -0.311 0.000 1.104 40 F CA 0.644 58.435 58.000 -0.348 0.000 1.435 40 F CB 0.429 39.181 39.000 -0.415 0.000 1.078 40 F HN -0.126 nan 8.300 nan 0.000 0.546 41 F N 0.454 120.394 119.950 -0.017 0.000 2.824 41 F HA 0.278 4.803 4.527 -0.003 0.000 0.375 41 F C 0.854 176.663 175.800 0.015 0.000 1.190 41 F CA -1.527 56.393 58.000 -0.133 0.000 1.180 41 F CB -0.078 38.739 39.000 -0.305 0.000 1.477 41 F HN -0.089 nan 8.300 nan 0.000 0.542 42 Q N 0.985 120.821 119.800 0.060 0.000 2.319 42 Q HA 0.064 4.401 4.340 -0.005 0.000 0.202 42 Q C 0.627 176.668 176.000 0.068 0.000 0.896 42 Q CA 1.323 57.159 55.803 0.056 0.000 0.942 42 Q CB -0.071 28.674 28.738 0.013 0.000 1.083 42 Q HN 0.927 nan 8.270 nan 0.000 0.510 43 H N -1.723 117.238 119.070 -0.182 0.000 4.672 43 H HA -0.245 4.309 4.556 -0.003 0.000 0.082 43 H C -0.439 174.732 175.328 -0.262 0.000 0.614 43 H CA 1.857 57.698 56.048 -0.346 0.000 0.970 43 H CB -1.435 27.946 29.762 -0.635 0.000 0.416 43 H HN 0.302 nan 8.280 nan 0.000 0.796 44 F N -2.273 117.790 119.950 0.187 0.000 1.901 44 F HA 0.622 5.146 4.527 -0.004 0.000 0.224 44 F C 1.835 177.643 175.800 0.014 0.000 1.236 44 F CA 0.156 58.157 58.000 0.001 0.000 1.304 44 F CB 0.209 39.209 39.000 -0.000 0.000 1.866 44 F HN 0.461 nan 8.300 nan 0.000 0.262 45 G N 0.027 108.956 108.800 0.215 0.000 2.693 45 G HA2 0.009 3.966 3.960 -0.005 0.000 0.119 45 G HA3 0.009 3.966 3.960 -0.005 0.000 0.119 45 G C -1.053 173.897 174.900 0.082 0.000 1.063 45 G CA -0.687 44.473 45.100 0.101 0.000 1.405 45 G HN 0.132 nan 8.290 nan 0.000 0.626 46 N N 1.992 120.726 118.700 0.056 0.000 2.718 46 N HA 0.130 4.867 4.740 -0.005 0.000 0.315 46 N C 0.153 175.671 175.510 0.012 0.000 1.191 46 N CA -0.142 52.923 53.050 0.024 0.000 1.172 46 N CB -0.044 38.440 38.487 -0.005 0.000 1.441 46 N HN 0.107 nan 8.380 nan 0.000 0.519 47 L N 0.135 121.379 121.223 0.034 0.000 3.017 47 L HA 0.161 4.498 4.340 -0.005 0.000 0.255 47 L C 1.185 178.062 176.870 0.012 0.000 1.247 47 L CA 0.438 55.285 54.840 0.012 0.000 1.038 47 L CB -0.329 41.750 42.059 0.033 0.000 1.380 47 L HN 0.171 nan 8.230 nan 0.000 0.548 48 S N -0.812 114.895 115.700 0.011 0.000 2.561 48 S HA 0.318 4.785 4.470 -0.005 0.000 0.245 48 S C 0.437 175.036 174.600 -0.002 0.000 1.001 48 S CA -0.061 58.146 58.200 0.011 0.000 1.002 48 S CB 0.181 63.393 63.200 0.020 0.000 0.805 48 S HN 0.401 nan 8.310 nan 0.000 0.458 49 S N -0.856 114.835 115.700 -0.014 0.000 2.579 49 S HA 0.756 5.223 4.470 -0.005 0.000 0.272 49 S C 0.586 175.165 174.600 -0.035 0.000 1.141 49 S CA 0.009 58.197 58.200 -0.020 0.000 0.843 49 S CB 1.428 64.617 63.200 -0.019 0.000 1.122 49 S HN 0.272 nan 8.310 nan 0.000 0.468 50 A N 2.600 125.395 122.820 -0.041 0.000 1.887 50 A HA 0.337 4.654 4.320 -0.005 0.000 0.212 50 A C 1.992 179.543 177.584 -0.054 0.000 1.198 50 A CA 1.430 53.435 52.037 -0.053 0.000 0.628 50 A CB -1.544 17.423 19.000 -0.055 0.000 0.847 50 A HN 1.091 nan 8.150 nan 0.000 0.449 51 G N 0.323 109.096 108.800 -0.046 0.000 2.628 51 G HA2 -0.116 3.841 3.960 -0.005 0.000 0.217 51 G HA3 -0.116 3.841 3.960 -0.005 0.000 0.217 51 G C 1.808 176.676 174.900 -0.052 0.000 1.240 51 G CA 2.355 47.429 45.100 -0.043 0.000 0.792 51 G HN 0.904 nan 8.290 nan 0.000 0.593 52 A N -0.109 122.684 122.820 -0.045 0.000 1.891 52 A HA -0.200 4.117 4.320 -0.005 0.000 0.221 52 A C 2.650 180.193 177.584 -0.069 0.000 1.394 52 A CA 3.255 55.265 52.037 -0.045 0.000 0.730 52 A CB -1.401 17.580 19.000 -0.032 0.000 0.845 52 A HN 1.008 nan 8.150 nan 0.000 0.471 53 V N -0.612 119.260 119.914 -0.069 0.000 2.439 53 V HA -0.331 3.786 4.120 -0.005 0.000 0.253 53 V C 2.482 178.497 176.094 -0.132 0.000 1.074 53 V CA 2.956 65.193 62.300 -0.105 0.000 1.076 53 V CB -0.433 31.333 31.823 -0.094 0.000 0.664 53 V HN 0.622 nan 8.190 nan 0.000 0.461 54 M N -0.078 119.458 119.600 -0.106 0.000 2.156 54 M HA -0.108 4.369 4.480 -0.005 0.000 0.264 54 M C 1.858 178.084 176.300 -0.123 0.000 1.067 54 M CA 2.298 57.526 55.300 -0.120 0.000 1.131 54 M CB -0.303 32.245 32.600 -0.086 0.000 1.368 54 M HN 0.463 nan 8.290 nan 0.000 0.416 55 N N 0.188 118.829 118.700 -0.100 0.000 2.171 55 N HA -0.146 4.592 4.740 -0.005 0.000 0.184 55 N C 0.658 176.118 175.510 -0.083 0.000 1.021 55 N CA 0.838 53.838 53.050 -0.084 0.000 0.854 55 N CB -1.156 37.291 38.487 -0.067 0.000 0.994 55 N HN 0.381 nan 8.380 nan 0.000 0.426 56 N N 3.164 121.802 118.700 -0.103 0.000 3.092 56 N HA -0.137 4.600 4.740 -0.005 0.000 0.266 56 N C -1.483 173.948 175.510 -0.132 0.000 1.790 56 N CA -0.456 52.525 53.050 -0.115 0.000 1.064 56 N CB 0.229 38.647 38.487 -0.116 0.000 1.525 56 N HN 0.153 nan 8.380 nan 0.000 0.603 57 P HA -0.408 nan 4.420 nan 0.000 0.235 57 P C 0.761 178.002 177.300 -0.098 0.000 0.994 57 P CA 1.901 64.958 63.100 -0.071 0.000 1.041 57 P CB -0.077 31.596 31.700 -0.046 0.000 0.664 58 K N -0.038 120.285 120.400 -0.128 0.000 2.007 58 K HA -0.087 4.230 4.320 -0.005 0.000 0.206 58 K C 2.260 178.656 176.600 -0.339 0.000 1.047 58 K CA 1.951 58.154 56.287 -0.140 0.000 0.937 58 K CB -0.518 31.980 32.500 -0.002 0.000 0.718 58 K HN 0.169 nan 8.250 nan 0.000 0.438 59 V N -0.665 118.764 119.914 -0.808 0.000 2.453 59 V HA -0.132 3.986 4.120 -0.005 0.000 0.247 59 V C 2.164 178.042 176.094 -0.360 0.000 1.048 59 V CA 1.584 63.326 62.300 -0.930 0.000 1.049 59 V CB -0.809 30.657 31.823 -0.595 0.000 0.672 59 V HN 0.269 nan 8.190 nan 0.000 0.457 60 K N 1.313 121.575 120.400 -0.231 0.000 1.988 60 K HA -0.340 3.977 4.320 -0.005 0.000 0.231 60 K C 2.280 178.859 176.600 -0.036 0.000 1.044 60 K CA 2.873 59.092 56.287 -0.113 0.000 1.013 60 K CB -1.031 31.414 32.500 -0.090 0.000 0.736 60 K HN 0.491 nan 8.250 nan 0.000 0.446 61 A N 0.297 123.110 122.820 -0.012 0.000 1.969 61 A HA -0.359 3.959 4.320 -0.005 0.000 0.223 61 A C 2.021 179.653 177.584 0.080 0.000 1.218 61 A CA 2.583 54.642 52.037 0.036 0.000 0.667 61 A CB -1.345 17.676 19.000 0.035 0.000 0.826 61 A HN 0.753 nan 8.150 nan 0.000 0.472 62 H N -1.378 117.719 119.070 0.045 0.000 2.254 62 H HA -0.055 4.498 4.556 -0.005 0.000 0.294 62 H C 2.265 177.680 175.328 0.146 0.000 1.071 62 H CA 2.163 58.330 56.048 0.198 0.000 1.228 62 H CB -0.462 29.425 29.762 0.208 0.000 1.358 62 H HN 0.401 nan 8.280 nan 0.000 0.495 63 G N 0.151 109.152 108.800 0.334 0.000 2.509 63 G HA2 -0.157 3.801 3.960 -0.005 0.000 0.218 63 G HA3 -0.157 3.801 3.960 -0.005 0.000 0.218 63 G C 1.468 176.481 174.900 0.188 0.000 1.124 63 G CA 0.270 45.527 45.100 0.262 0.000 0.776 63 G HN 0.290 nan 8.290 nan 0.000 0.547 64 K N 0.062 120.543 120.400 0.134 0.000 1.997 64 K HA 0.018 4.335 4.320 -0.005 0.000 0.212 64 K C 2.552 179.216 176.600 0.106 0.000 1.033 64 K CA 0.638 56.975 56.287 0.084 0.000 0.950 64 K CB -0.314 32.222 32.500 0.060 0.000 0.751 64 K HN 0.155 nan 8.250 nan 0.000 0.444 65 R N 1.679 122.235 120.500 0.094 0.000 2.090 65 R HA -0.053 4.284 4.340 -0.005 0.000 0.228 65 R C 1.627 178.000 176.300 0.123 0.000 1.110 65 R CA 1.045 57.191 56.100 0.077 0.000 0.973 65 R CB -0.585 29.693 30.300 -0.037 0.000 0.869 65 R HN 0.137 nan 8.270 nan 0.000 0.440 66 V N 1.883 121.954 119.914 0.261 0.000 3.377 66 V HA 0.098 4.215 4.120 -0.005 0.000 0.290 66 V C 0.153 176.389 176.094 0.237 0.000 1.188 66 V CA 0.606 63.134 62.300 0.380 0.000 1.265 66 V CB -0.925 31.299 31.823 0.668 0.000 1.011 66 V HN 0.335 nan 8.190 nan 0.000 0.440 67 L N -0.839 120.513 121.223 0.215 0.000 2.550 67 L HA 0.421 4.758 4.340 -0.005 0.000 0.272 67 L C -0.854 176.222 176.870 0.343 0.000 0.756 67 L CA -0.101 54.881 54.840 0.236 0.000 1.163 67 L CB 0.254 42.459 42.059 0.243 0.000 1.645 67 L HN 0.082 nan 8.230 nan 0.000 0.349 68 D N 1.983 122.626 120.400 0.405 0.000 2.985 68 D HA 0.339 4.976 4.640 -0.005 0.000 0.253 68 D C 0.859 177.298 176.300 0.231 0.000 1.282 68 D CA 1.399 55.652 54.000 0.423 0.000 1.560 68 D CB -0.326 40.774 40.800 0.500 0.000 1.171 68 D HN 0.938 nan 8.370 nan 0.000 0.537 69 A N 0.378 123.298 122.820 0.166 0.000 3.269 69 A HA -0.287 4.030 4.320 -0.005 0.000 0.213 69 A C 1.209 178.870 177.584 0.129 0.000 0.724 69 A CA 0.591 52.697 52.037 0.116 0.000 1.874 69 A CB -1.955 17.133 19.000 0.147 0.000 0.916 69 A HN 0.406 nan 8.150 nan 0.000 0.648 70 F N 1.687 121.689 119.950 0.087 0.000 2.138 70 F HA 0.382 4.906 4.527 -0.006 0.000 0.283 70 F C 1.318 177.059 175.800 -0.099 0.000 1.100 70 F CA 2.058 60.163 58.000 0.176 0.000 1.189 70 F CB -0.729 38.391 39.000 0.200 0.000 1.060 70 F HN 0.145 nan 8.300 nan 0.000 0.492 71 T N 1.874 116.455 114.554 0.045 0.000 4.475 71 T HA 0.219 4.566 4.350 -0.005 0.000 0.254 71 T C 0.021 174.735 174.700 0.023 0.000 1.160 71 T CA 0.762 62.664 62.100 -0.330 0.000 1.091 71 T CB -1.057 68.259 68.868 0.747 0.000 1.377 71 T HN 0.558 nan 8.240 nan 0.000 1.057 72 Q N -0.216 119.543 119.800 -0.068 0.000 1.524 72 Q HA 0.114 4.451 4.340 -0.005 0.000 0.143 72 Q C 0.731 176.471 176.000 -0.433 0.000 0.744 72 Q CA 0.656 56.389 55.803 -0.117 0.000 0.714 72 Q CB -0.906 27.825 28.738 -0.011 0.000 1.220 72 Q HN 0.454 nan 8.270 nan 0.000 0.334 73 G N 1.105 109.617 108.800 -0.480 0.000 2.607 73 G HA2 0.128 4.085 3.960 -0.005 0.000 0.215 73 G HA3 0.128 4.085 3.960 -0.005 0.000 0.215 73 G C 0.704 175.252 174.900 -0.587 0.000 1.275 73 G CA 0.497 45.290 45.100 -0.512 0.000 0.842 73 G HN 0.202 nan 8.290 nan 0.000 0.555 74 L N 0.124 121.082 121.223 -0.442 0.000 2.247 74 L HA 0.113 4.450 4.340 -0.005 0.000 0.174 74 L C 1.624 178.419 176.870 -0.124 0.000 0.990 74 L CA 1.165 55.826 54.840 -0.297 0.000 0.956 74 L CB -0.161 41.734 42.059 -0.274 0.000 1.315 74 L HN 0.713 nan 8.230 nan 0.000 0.522 75 K N -1.945 118.451 120.400 -0.005 0.000 4.789 75 K HA -0.291 4.026 4.320 -0.005 0.000 0.215 75 K C 1.158 177.890 176.600 0.221 0.000 1.488 75 K CA 1.124 57.608 56.287 0.328 0.000 0.622 75 K CB -1.542 31.171 32.500 0.354 0.000 0.708 75 K HN 0.588 nan 8.250 nan 0.000 0.620 76 H N 2.161 121.193 119.070 -0.062 0.000 3.916 76 H HA -0.020 4.533 4.556 -0.005 0.000 0.262 76 H C 1.598 176.881 175.328 -0.076 0.000 0.941 76 H CA 1.777 57.788 56.048 -0.062 0.000 1.149 76 H CB -0.406 29.310 29.762 -0.077 0.000 2.056 76 H HN 0.511 nan 8.280 nan 0.000 1.282 77 L N 0.950 122.144 121.223 -0.047 0.000 4.111 77 L HA -0.353 3.984 4.340 -0.005 0.000 0.428 77 L C -0.399 176.418 176.870 -0.088 0.000 1.149 77 L CA 1.431 56.213 54.840 -0.097 0.000 0.981 77 L CB -1.808 40.180 42.059 -0.119 0.000 1.914 77 L HN 0.952 nan 8.230 nan 0.000 1.016 78 D N -0.571 119.799 120.400 -0.050 0.000 10.753 78 D HA -0.215 4.422 4.640 -0.005 0.000 0.356 78 D C -0.024 176.281 176.300 0.009 0.000 3.118 78 D CA 1.138 55.129 54.000 -0.016 0.000 2.600 78 D CB -0.055 40.735 40.800 -0.017 0.000 1.206 78 D HN 0.468 nan 8.370 nan 0.000 0.947 79 D N 0.564 120.973 120.400 0.015 0.000 2.433 79 D HA 0.324 4.961 4.640 -0.005 0.000 0.274 79 D C 0.154 176.480 176.300 0.043 0.000 1.344 79 D CA 0.882 54.890 54.000 0.014 0.000 0.989 79 D CB 0.032 40.832 40.800 0.001 0.000 1.116 79 D HN 0.393 nan 8.370 nan 0.000 0.533 80 L N 2.391 123.643 121.223 0.049 0.000 2.794 80 L HA 0.414 4.751 4.340 -0.005 0.000 0.247 80 L C -0.175 176.730 176.870 0.059 0.000 1.765 80 L CA -1.463 53.396 54.840 0.032 0.000 1.880 80 L CB 0.310 42.387 42.059 0.031 0.000 2.151 80 L HN 0.220 nan 8.230 nan 0.000 0.571 81 K N 0.124 120.571 120.400 0.078 0.000 5.073 81 K HA -0.199 4.119 4.320 -0.005 0.000 0.322 81 K C -0.100 176.545 176.600 0.076 0.000 0.716 81 K CA 0.998 57.327 56.287 0.070 0.000 0.891 81 K CB -1.051 31.435 32.500 -0.023 0.000 2.014 81 K HN 0.798 nan 8.250 nan 0.000 0.363 82 G N 1.327 110.177 108.800 0.084 0.000 4.329 82 G HA2 0.183 4.140 3.960 -0.005 0.000 0.132 82 G HA3 0.183 4.140 3.960 -0.005 0.000 0.132 82 G C 0.691 175.627 174.900 0.061 0.000 1.654 82 G CA 0.167 45.304 45.100 0.061 0.000 0.966 82 G HN 0.753 nan 8.290 nan 0.000 0.310 83 A N 0.399 123.253 122.820 0.058 0.000 1.861 83 A HA 0.485 4.803 4.320 -0.005 0.000 0.214 83 A C 1.983 179.537 177.584 -0.050 0.000 1.322 83 A CA 1.664 53.689 52.037 -0.021 0.000 0.601 83 A CB -1.057 17.966 19.000 0.039 0.000 0.966 83 A HN 0.455 nan 8.150 nan 0.000 0.471 84 F N 0.071 120.005 119.950 -0.026 0.000 2.085 84 F HA -0.236 4.288 4.527 -0.005 0.000 0.299 84 F C 2.689 178.481 175.800 -0.012 0.000 1.096 84 F CA 1.311 59.285 58.000 -0.044 0.000 1.227 84 F CB -0.256 38.689 39.000 -0.091 0.000 0.983 84 F HN 0.494 nan 8.300 nan 0.000 0.482 85 A N -0.957 121.954 122.820 0.151 0.000 1.724 85 A HA -0.514 3.803 4.320 -0.005 0.000 0.348 85 A C 1.513 179.167 177.584 0.116 0.000 4.921 85 A CA 3.711 55.818 52.037 0.117 0.000 1.023 85 A CB -1.173 17.879 19.000 0.088 0.000 0.540 85 A HN 0.647 nan 8.150 nan 0.000 0.472 86 Q N -5.576 114.285 119.800 0.102 0.000 7.952 86 Q HA -0.093 4.244 4.340 -0.005 0.000 0.369 86 Q C 0.793 176.854 176.000 0.102 0.000 0.943 86 Q CA 0.588 56.442 55.803 0.084 0.000 0.540 86 Q CB -1.039 27.733 28.738 0.058 0.000 0.157 86 Q HN 0.583 nan 8.270 nan 0.000 0.899 87 L N 1.715 123.021 121.223 0.138 0.000 2.395 87 L HA 0.242 4.579 4.340 -0.005 0.000 0.218 87 L C 2.044 179.011 176.870 0.162 0.000 1.130 87 L CA 1.696 56.647 54.840 0.185 0.000 0.826 87 L CB -1.177 41.003 42.059 0.201 0.000 0.941 87 L HN 0.278 nan 8.230 nan 0.000 0.451 88 S N 0.758 116.543 115.700 0.141 0.000 2.407 88 S HA -0.327 4.140 4.470 -0.005 0.000 0.244 88 S C 2.127 176.816 174.600 0.149 0.000 1.077 88 S CA 1.963 60.281 58.200 0.197 0.000 1.159 88 S CB -0.846 62.490 63.200 0.226 0.000 1.045 88 S HN 0.621 nan 8.310 nan 0.000 0.438 89 G N 1.771 110.616 108.800 0.075 0.000 2.839 89 G HA2 -0.327 3.630 3.960 -0.005 0.000 0.221 89 G HA3 -0.327 3.630 3.960 -0.005 0.000 0.221 89 G C 1.285 176.184 174.900 -0.002 0.000 1.271 89 G CA 1.548 46.662 45.100 0.024 0.000 0.789 89 G HN 0.502 nan 8.290 nan 0.000 0.659 90 L N 0.070 121.330 121.223 0.061 0.000 1.971 90 L HA -0.114 4.223 4.340 -0.005 0.000 0.215 90 L C 2.739 179.611 176.870 0.004 0.000 1.072 90 L CA 2.833 57.706 54.840 0.055 0.000 0.758 90 L CB -1.063 41.055 42.059 0.098 0.000 0.889 90 L HN 0.438 nan 8.230 nan 0.000 0.433 91 H N -1.523 117.591 119.070 0.074 0.000 2.290 91 H HA -0.200 4.353 4.556 -0.006 0.000 0.298 91 H C 2.491 177.998 175.328 0.298 0.000 1.087 91 H CA 2.210 58.395 56.048 0.230 0.000 1.291 91 H CB -0.838 29.180 29.762 0.428 0.000 1.369 91 H HN 0.660 nan 8.280 nan 0.000 0.492 92 C N 0.532 119.890 119.300 0.097 0.000 2.485 92 C HA -0.005 4.452 4.460 -0.005 0.000 0.278 92 C C 2.326 177.351 174.990 0.058 0.000 1.356 92 C CA 0.032 58.853 59.018 -0.328 0.000 1.747 92 C CB -0.805 26.007 27.740 -1.547 0.000 2.001 92 C HN 0.468 nan 8.230 nan 0.000 0.501 93 N N 1.933 120.610 118.700 -0.038 0.000 2.043 93 N HA -0.184 4.553 4.740 -0.005 0.000 0.195 93 N C 1.288 176.703 175.510 -0.158 0.000 1.052 93 N CA 2.552 55.597 53.050 -0.008 0.000 0.891 93 N CB -0.262 38.203 38.487 -0.038 0.000 1.078 93 N HN 0.751 nan 8.380 nan 0.000 0.532 94 K N -0.122 120.057 120.400 -0.368 0.000 2.517 94 K HA 0.152 4.469 4.320 -0.005 0.000 0.210 94 K C 1.519 177.594 176.600 -0.875 0.000 1.166 94 K CA -0.083 55.920 56.287 -0.472 0.000 1.030 94 K CB -0.396 32.026 32.500 -0.130 0.000 0.974 94 K HN 0.115 nan 8.250 nan 0.000 0.585 95 L N 1.913 122.697 121.223 -0.731 0.000 1.909 95 L HA -0.042 4.296 4.340 -0.005 0.000 0.216 95 L C -0.204 176.488 176.870 -0.296 0.000 1.097 95 L CA 1.720 56.364 54.840 -0.326 0.000 0.777 95 L CB -0.353 41.435 42.059 -0.450 0.000 0.887 95 L HN 0.467 nan 8.230 nan 0.000 0.432 96 H N -1.979 117.089 119.070 -0.003 0.000 3.526 96 H HA -0.055 4.502 4.556 0.002 0.000 0.386 96 H C -0.729 174.522 175.328 -0.128 0.000 1.317 96 H CA 0.008 56.043 56.048 -0.022 0.000 1.390 96 H CB -2.527 27.253 29.762 0.030 0.000 1.459 96 H HN 0.134 nan 8.280 nan 0.000 0.457 97 V N 0.844 120.643 119.914 -0.192 0.000 3.003 97 V HA 0.116 4.233 4.120 -0.005 0.000 0.305 97 V C 1.257 177.167 176.094 -0.308 0.000 1.078 97 V CA -0.357 61.719 62.300 -0.373 0.000 1.083 97 V CB 1.306 32.995 31.823 -0.223 0.000 1.039 97 V HN 0.533 nan 8.190 nan 0.000 0.481 98 N N 2.186 120.625 118.700 -0.435 0.000 2.515 98 N HA 0.297 5.034 4.740 -0.005 0.000 0.279 98 N C -2.060 172.966 175.510 -0.808 0.000 1.164 98 N CA -1.395 51.387 53.050 -0.447 0.000 0.982 98 N CB 1.518 39.788 38.487 -0.362 0.000 1.170 98 N HN 0.371 nan 8.380 nan 0.000 0.474 99 P HA -0.053 nan 4.420 nan 0.000 0.234 99 P C 0.442 177.468 177.300 -0.458 0.000 1.167 99 P CA 0.794 63.512 63.100 -0.637 0.000 0.763 99 P CB 0.326 31.828 31.700 -0.330 0.000 0.835 100 Q N -0.182 119.384 119.800 -0.390 0.000 2.013 100 Q HA -0.010 4.327 4.340 -0.005 0.000 0.195 100 Q C 1.716 177.587 176.000 -0.214 0.000 0.974 100 Q CA 1.751 57.427 55.803 -0.211 0.000 0.826 100 Q CB -0.852 27.800 28.738 -0.144 0.000 0.895 100 Q HN 0.166 nan 8.270 nan 0.000 0.448 101 N N -0.699 117.825 118.700 -0.293 0.000 2.453 101 N HA -0.098 4.640 4.740 -0.005 0.000 0.183 101 N C 0.979 176.384 175.510 -0.175 0.000 1.041 101 N CA 0.479 53.418 53.050 -0.184 0.000 0.900 101 N CB -0.045 38.362 38.487 -0.132 0.000 0.961 101 N HN 0.163 nan 8.380 nan 0.000 0.443 102 F N 1.072 120.979 119.950 -0.071 0.000 2.120 102 F HA -0.133 4.390 4.527 -0.006 0.000 0.300 102 F C 2.284 178.046 175.800 -0.065 0.000 1.095 102 F CA 0.882 58.833 58.000 -0.081 0.000 1.249 102 F CB -0.623 38.298 39.000 -0.131 0.000 0.995 102 F HN 0.014 nan 8.300 nan 0.000 0.480 103 R N 0.498 121.037 120.500 0.066 0.000 2.093 103 R HA 0.023 4.361 4.340 -0.005 0.000 0.224 103 R C 2.240 178.528 176.300 -0.019 0.000 1.101 103 R CA 0.869 56.987 56.100 0.030 0.000 0.979 103 R CB -0.730 29.562 30.300 -0.014 0.000 0.877 103 R HN 0.358 nan 8.270 nan 0.000 0.441 104 L N 0.804 121.970 121.223 -0.095 0.000 1.943 104 L HA -0.233 4.104 4.340 -0.005 0.000 0.215 104 L C 2.527 179.315 176.870 -0.137 0.000 1.074 104 L CA 1.029 55.728 54.840 -0.236 0.000 0.759 104 L CB -1.143 40.564 42.059 -0.587 0.000 0.888 104 L HN 0.125 nan 8.230 nan 0.000 0.433 105 L N 1.215 122.385 121.223 -0.087 0.000 2.064 105 L HA -0.285 4.052 4.340 -0.005 0.000 0.234 105 L C 2.465 179.342 176.870 0.011 0.000 1.103 105 L CA 2.806 57.636 54.840 -0.016 0.000 0.824 105 L CB -1.796 40.281 42.059 0.030 0.000 0.919 105 L HN 0.484 nan 8.230 nan 0.000 0.447 106 G N -0.768 108.072 108.800 0.067 0.000 2.517 106 G HA2 -0.349 3.609 3.960 -0.005 0.000 0.222 106 G HA3 -0.349 3.609 3.960 -0.005 0.000 0.222 106 G C 1.372 176.340 174.900 0.114 0.000 1.109 106 G CA 0.972 46.137 45.100 0.108 0.000 0.746 106 G HN 0.518 nan 8.290 nan 0.000 0.576 107 N N 0.099 118.841 118.700 0.069 0.000 2.171 107 N HA -0.067 4.671 4.740 -0.005 0.000 0.184 107 N C 2.447 177.985 175.510 0.046 0.000 1.021 107 N CA 1.221 54.303 53.050 0.053 0.000 0.854 107 N CB -0.463 38.043 38.487 0.032 0.000 0.994 107 N HN 0.239 nan 8.380 nan 0.000 0.426 108 V N 2.012 121.948 119.914 0.036 0.000 2.270 108 V HA -0.139 3.979 4.120 -0.005 0.000 0.245 108 V C 2.485 178.572 176.094 -0.012 0.000 1.043 108 V CA 1.079 63.405 62.300 0.044 0.000 1.014 108 V CB -0.688 31.168 31.823 0.054 0.000 0.645 108 V HN 0.278 nan 8.190 nan 0.000 0.447 109 L N 0.469 121.676 121.223 -0.027 0.000 2.013 109 L HA -0.256 4.081 4.340 -0.005 0.000 0.212 109 L C 2.594 179.402 176.870 -0.104 0.000 1.073 109 L CA 2.492 57.295 54.840 -0.062 0.000 0.753 109 L CB -0.762 41.258 42.059 -0.065 0.000 0.890 109 L HN 0.419 nan 8.230 nan 0.000 0.432 110 A N -0.565 122.223 122.820 -0.053 0.000 2.019 110 A HA -0.173 4.144 4.320 -0.005 0.000 0.219 110 A C 2.115 179.530 177.584 -0.283 0.000 1.164 110 A CA 0.981 52.904 52.037 -0.190 0.000 0.644 110 A CB -0.442 18.656 19.000 0.162 0.000 0.805 110 A HN 0.466 nan 8.150 nan 0.000 0.449 111 L N 0.160 121.329 121.223 -0.091 0.000 2.141 111 L HA -0.163 4.175 4.340 -0.005 0.000 0.209 111 L C 2.732 179.540 176.870 -0.103 0.000 1.094 111 L CA 1.950 56.751 54.840 -0.066 0.000 0.763 111 L CB -1.286 40.764 42.059 -0.015 0.000 0.908 111 L HN 0.504 nan 8.230 nan 0.000 0.437 112 V N -1.514 118.325 119.914 -0.124 0.000 2.221 112 V HA -0.266 3.851 4.120 -0.005 0.000 0.244 112 V C 2.414 178.450 176.094 -0.097 0.000 1.043 112 V CA 2.208 64.447 62.300 -0.101 0.000 0.996 112 V CB -1.466 30.316 31.823 -0.068 0.000 0.636 112 V HN 0.178 nan 8.190 nan 0.000 0.454 113 V N 1.134 120.931 119.914 -0.194 0.000 2.515 113 V HA -0.039 4.078 4.120 -0.005 0.000 0.250 113 V C 3.052 178.970 176.094 -0.293 0.000 1.058 113 V CA 1.695 63.897 62.300 -0.163 0.000 1.064 113 V CB -1.871 29.772 31.823 -0.300 0.000 0.675 113 V HN 0.708 nan 8.190 nan 0.000 0.461 114 A N 0.021 122.557 122.820 -0.475 0.000 1.978 114 A HA -0.225 4.092 4.320 -0.005 0.000 0.220 114 A C 2.495 180.109 177.584 0.051 0.000 1.170 114 A CA 2.393 54.306 52.037 -0.206 0.000 0.636 114 A CB -0.357 18.682 19.000 0.065 0.000 0.810 114 A HN 0.535 nan 8.150 nan 0.000 0.448 115 R N -1.799 118.714 120.500 0.022 0.000 2.444 115 R HA 0.030 4.367 4.340 -0.005 0.000 0.201 115 R C 1.488 177.782 176.300 -0.010 0.000 0.861 115 R CA 0.480 56.587 56.100 0.011 0.000 1.034 115 R CB -0.073 30.210 30.300 -0.028 0.000 1.347 115 R HN 0.557 nan 8.270 nan 0.000 0.659 116 N N 0.724 119.402 118.700 -0.037 0.000 2.025 116 N HA -0.193 4.544 4.740 -0.005 0.000 0.194 116 N C 1.659 177.039 175.510 -0.218 0.000 1.044 116 N CA 1.711 54.672 53.050 -0.149 0.000 0.851 116 N CB -0.508 37.828 38.487 -0.251 0.000 1.036 116 N HN 0.085 nan 8.380 nan 0.000 0.422 117 F N 1.406 121.382 119.950 0.043 0.000 2.113 117 F HA -0.012 4.513 4.527 -0.005 0.000 0.297 117 F C 2.493 178.381 175.800 0.145 0.000 1.103 117 F CA 1.063 59.153 58.000 0.150 0.000 1.248 117 F CB -1.065 38.168 39.000 0.389 0.000 0.999 117 F HN 0.212 nan 8.300 nan 0.000 0.475 118 G N 0.609 109.585 108.800 0.294 0.000 2.805 118 G HA2 -0.427 3.530 3.960 -0.005 0.000 0.360 118 G HA3 -0.427 3.530 3.960 -0.005 0.000 0.360 118 G C 1.603 176.643 174.900 0.234 0.000 1.164 118 G CA 0.790 46.032 45.100 0.236 0.000 0.954 118 G HN 0.718 nan 8.290 nan 0.000 0.597 119 G N -0.072 108.839 108.800 0.185 0.000 2.776 119 G HA2 0.259 4.216 3.960 -0.005 0.000 0.209 119 G HA3 0.259 4.216 3.960 -0.005 0.000 0.209 119 G C 1.553 176.570 174.900 0.194 0.000 1.145 119 G CA 1.562 46.766 45.100 0.174 0.000 0.791 119 G HN 0.717 nan 8.290 nan 0.000 0.530 120 Q N -0.809 119.162 119.800 0.284 0.000 2.304 120 Q HA 0.215 4.552 4.340 -0.005 0.000 0.204 120 Q C 0.864 177.114 176.000 0.416 0.000 0.936 120 Q CA -0.143 55.893 55.803 0.388 0.000 0.878 120 Q CB 0.128 29.225 28.738 0.598 0.000 0.983 120 Q HN 0.439 nan 8.270 nan 0.000 0.516 121 F N 3.419 123.504 119.950 0.225 0.000 2.679 121 F HA 0.175 4.699 4.527 -0.005 0.000 0.351 121 F C -0.832 174.988 175.800 0.033 0.000 1.279 121 F CA 0.263 58.247 58.000 -0.025 0.000 1.227 121 F CB -0.467 38.450 39.000 -0.139 0.000 1.623 121 F HN 0.093 nan 8.300 nan 0.000 0.666 122 T N 1.470 115.993 114.554 -0.052 0.000 2.213 122 T HA -0.101 4.247 4.350 -0.005 0.000 0.609 122 T C -2.593 172.033 174.700 -0.123 0.000 1.247 122 T CA -0.765 61.310 62.100 -0.042 0.000 2.887 122 T CB -0.827 68.021 68.868 -0.033 0.000 2.217 122 T HN 0.085 nan 8.240 nan 0.000 0.470 123 P HA 0.044 nan 4.420 nan 0.000 0.222 123 P C 1.207 178.442 177.300 -0.108 0.000 1.153 123 P CA 1.011 64.066 63.100 -0.074 0.000 0.798 123 P CB -0.090 31.590 31.700 -0.034 0.000 0.796 124 N N -0.330 118.309 118.700 -0.103 0.000 2.207 124 N HA -0.056 4.681 4.740 -0.005 0.000 0.182 124 N C 1.590 177.009 175.510 -0.151 0.000 1.020 124 N CA 0.752 53.744 53.050 -0.098 0.000 0.858 124 N CB -0.109 38.342 38.487 -0.060 0.000 0.991 124 N HN -0.104 nan 8.380 nan 0.000 0.427 125 V N 2.031 121.801 119.914 -0.240 0.000 2.626 125 V HA -0.216 3.901 4.120 -0.005 0.000 0.252 125 V C 2.499 178.247 176.094 -0.576 0.000 1.067 125 V CA 1.280 63.385 62.300 -0.325 0.000 1.081 125 V CB -0.817 30.853 31.823 -0.254 0.000 0.686 125 V HN 0.403 nan 8.190 nan 0.000 0.468 126 Q N 1.881 121.159 119.800 -0.871 0.000 1.935 126 Q HA -0.334 4.004 4.340 -0.005 0.000 0.212 126 Q C 2.274 178.189 176.000 -0.141 0.000 1.008 126 Q CA 2.961 58.294 55.803 -0.784 0.000 0.868 126 Q CB -0.747 27.822 28.738 -0.281 0.000 0.946 126 Q HN 0.481 nan 8.270 nan 0.000 0.418 127 A N 2.420 125.166 122.820 -0.123 0.000 1.883 127 A HA -0.286 4.031 4.320 -0.005 0.000 0.232 127 A C 2.299 179.859 177.584 -0.040 0.000 1.671 127 A CA 2.993 54.991 52.037 -0.065 0.000 0.748 127 A CB -1.630 17.331 19.000 -0.065 0.000 0.850 127 A HN 0.742 nan 8.150 nan 0.000 0.488 128 L N -2.453 118.732 121.223 -0.063 0.000 2.240 128 L HA -0.003 4.335 4.340 -0.005 0.000 0.211 128 L C 2.353 179.154 176.870 -0.115 0.000 1.106 128 L CA 1.856 56.634 54.840 -0.103 0.000 0.793 128 L CB -0.502 41.492 42.059 -0.108 0.000 0.927 128 L HN 0.442 nan 8.230 nan 0.000 0.446 129 F N 0.292 120.211 119.950 -0.053 0.000 2.163 129 F HA -0.104 4.420 4.527 -0.005 0.000 0.297 129 F C 2.778 178.609 175.800 0.051 0.000 1.094 129 F CA 0.470 58.490 58.000 0.032 0.000 1.290 129 F CB -0.448 38.645 39.000 0.156 0.000 1.017 129 F HN 0.081 nan 8.300 nan 0.000 0.483 130 Q N 1.399 121.327 119.800 0.213 0.000 2.118 130 Q HA -0.242 4.095 4.340 -0.005 0.000 0.211 130 Q C 1.984 178.004 176.000 0.035 0.000 0.998 130 Q CA 1.787 57.658 55.803 0.113 0.000 0.872 130 Q CB -0.515 28.274 28.738 0.085 0.000 0.925 130 Q HN 0.423 nan 8.270 nan 0.000 0.414 131 K N -0.606 119.783 120.400 -0.018 0.000 1.991 131 K HA -0.131 4.186 4.320 -0.005 0.000 0.212 131 K C 2.191 178.734 176.600 -0.094 0.000 1.049 131 K CA 1.543 57.789 56.287 -0.068 0.000 0.932 131 K CB -0.528 31.915 32.500 -0.095 0.000 0.717 131 K HN -0.009 nan 8.250 nan 0.000 0.441 132 V N 1.017 120.827 119.914 -0.173 0.000 2.226 132 V HA -0.317 3.800 4.120 -0.005 0.000 0.254 132 V C 2.194 178.193 176.094 -0.159 0.000 1.065 132 V CA 2.205 64.346 62.300 -0.266 0.000 1.039 132 V CB -0.464 31.079 31.823 -0.466 0.000 0.653 132 V HN 0.244 nan 8.190 nan 0.000 0.450 133 V N -0.786 119.126 119.914 -0.004 0.000 2.379 133 V HA -0.130 3.987 4.120 -0.005 0.000 0.245 133 V C 2.566 178.670 176.094 0.016 0.000 1.044 133 V CA 1.851 64.217 62.300 0.110 0.000 1.036 133 V CB -0.512 31.463 31.823 0.253 0.000 0.664 133 V HN 0.601 nan 8.190 nan 0.000 0.453 134 A N 0.245 123.067 122.820 0.004 0.000 1.909 134 A HA -0.292 4.025 4.320 -0.005 0.000 0.221 134 A C 2.340 179.889 177.584 -0.058 0.000 1.223 134 A CA 2.718 54.745 52.037 -0.018 0.000 0.658 134 A CB -1.642 17.345 19.000 -0.021 0.000 0.831 134 A HN 0.653 nan 8.150 nan 0.000 0.462 135 G N -1.411 107.323 108.800 -0.109 0.000 2.453 135 G HA2 -0.068 3.889 3.960 -0.005 0.000 0.215 135 G HA3 -0.068 3.889 3.960 -0.005 0.000 0.215 135 G C 1.563 176.330 174.900 -0.222 0.000 1.201 135 G CA 1.436 46.444 45.100 -0.153 0.000 0.784 135 G HN 0.389 nan 8.290 nan 0.000 0.545 136 V N 1.413 121.152 119.914 -0.291 0.000 2.256 136 V HA 0.025 4.142 4.120 -0.005 0.000 0.240 136 V C 3.308 179.192 176.094 -0.350 0.000 1.036 136 V CA 1.862 63.850 62.300 -0.521 0.000 1.008 136 V CB -1.015 30.474 31.823 -0.557 0.000 0.648 136 V HN 0.517 nan 8.190 nan 0.000 0.453 137 A N 0.196 122.914 122.820 -0.170 0.000 1.997 137 A HA -0.417 3.900 4.320 -0.005 0.000 0.226 137 A C 2.058 179.636 177.584 -0.010 0.000 1.327 137 A CA 2.871 54.915 52.037 0.011 0.000 0.693 137 A CB -0.966 18.068 19.000 0.057 0.000 0.832 137 A HN 0.646 nan 8.150 nan 0.000 0.497 138 N N -0.892 117.766 118.700 -0.070 0.000 2.182 138 N HA 0.025 4.762 4.740 -0.005 0.000 0.186 138 N C 2.045 177.506 175.510 -0.080 0.000 1.036 138 N CA 1.315 54.331 53.050 -0.056 0.000 0.850 138 N CB -0.413 38.037 38.487 -0.061 0.000 1.010 138 N HN 0.447 nan 8.380 nan 0.000 0.432 139 A N 1.655 124.381 122.820 -0.156 0.000 2.032 139 A HA -0.108 4.209 4.320 -0.005 0.000 0.221 139 A C 2.273 179.832 177.584 -0.041 0.000 1.165 139 A CA 0.946 52.936 52.037 -0.078 0.000 0.645 139 A CB -0.702 18.212 19.000 -0.144 0.000 0.807 139 A HN 0.295 nan 8.150 nan 0.000 0.453 140 L N -1.756 119.284 121.223 -0.305 0.000 2.291 140 L HA -0.091 4.247 4.340 -0.005 0.000 0.214 140 L C 2.432 179.249 176.870 -0.089 0.000 1.120 140 L CA 0.965 55.581 54.840 -0.373 0.000 0.799 140 L CB -0.196 41.235 42.059 -1.046 0.000 0.925 140 L HN 0.462 nan 8.230 nan 0.000 0.446 141 A N -2.750 120.043 122.820 -0.046 0.000 2.430 141 A HA -0.025 4.292 4.320 -0.005 0.000 0.243 141 A C 1.783 179.373 177.584 0.010 0.000 1.254 141 A CA -0.250 51.726 52.037 -0.101 0.000 0.914 141 A CB -0.519 18.496 19.000 0.024 0.000 0.998 141 A HN 0.339 nan 8.150 nan 0.000 0.515 142 H N 0.227 119.348 119.070 0.086 0.000 2.502 142 H HA 0.065 4.621 4.556 -0.001 0.000 0.283 142 H C 0.547 176.022 175.328 0.245 0.000 1.015 142 H CA 0.820 56.931 56.048 0.105 0.000 1.298 142 H CB 0.264 30.059 29.762 0.055 0.000 1.411 142 H HN 0.091 nan 8.280 nan 0.000 0.556 143 K N 0.895 121.516 120.400 0.369 0.000 2.773 143 K HA -0.061 4.257 4.320 -0.005 0.000 0.222 143 K C -1.033 175.935 176.600 0.614 0.000 0.985 143 K CA 0.234 56.783 56.287 0.438 0.000 1.126 143 K CB -1.060 31.632 32.500 0.321 0.000 0.919 143 K HN 0.326 nan 8.250 nan 0.000 0.487 144 Y N 1.050 121.480 120.300 0.217 0.000 2.445 144 Y HA 0.065 4.612 4.550 -0.006 0.000 0.332 144 Y C 0.111 177.191 175.900 1.967 0.000 1.037 144 Y CA -1.343 57.056 58.100 0.498 0.000 1.296 144 Y CB 0.249 38.705 38.460 -0.006 0.000 1.099 144 Y HN 0.401 nan 8.280 nan 0.000 0.496 145 H N 0.000 119.090 119.070 0.033 0.000 2.539 145 H HA 0.000 4.551 4.556 -0.008 0.000 0.296 145 H CA 0.000 56.028 56.048 -0.033 0.000 1.023 145 H CB 0.000 29.687 29.762 -0.126 0.000 1.292 145 H HN 0.000 nan 8.280 nan 0.000 0.496