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 2od6_1_D DATA FIRST_RESID 2 DATA SEQUENCE AEPKFTSFTT ADFINDVDXE LFIDAVEKTA PVWVKEXKSR GLLKFSXNRV DATA SEQUENCE WNKGEVFRVV XTYEYKDRAS FEANIAYLED TFGKNPVFLQ LVTTAKFTTS DATA SEQUENCE RCLVVXEV 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.604 177.584 0.033 0.000 1.274 2 A CA 0.000 52.052 52.037 0.025 0.000 0.836 2 A CB 0.000 19.015 19.000 0.025 0.000 0.831 3 E N 2.177 122.405 120.200 0.047 0.000 2.290 3 E HA 0.407 4.756 4.350 -0.000 0.000 0.277 3 E C -2.471 174.163 176.600 0.055 0.000 1.035 3 E CA -1.535 54.907 56.400 0.070 0.000 0.873 3 E CB 0.427 30.184 29.700 0.096 0.000 1.029 3 E HN 0.265 nan 8.360 nan 0.000 0.419 4 P HA -0.025 nan 4.420 nan 0.000 0.262 4 P C -0.354 176.909 177.300 -0.061 0.000 1.182 4 P CA 0.459 63.519 63.100 -0.068 0.000 0.761 4 P CB 0.485 32.114 31.700 -0.118 0.000 0.795 5 K N 2.171 122.488 120.400 -0.139 0.000 2.087 5 K HA 0.572 4.892 4.320 -0.000 0.000 0.255 5 K C -0.460 175.959 176.600 -0.303 0.000 0.988 5 K CA -0.331 55.940 56.287 -0.028 0.000 0.915 5 K CB 0.641 33.149 32.500 0.015 0.000 1.043 5 K HN 0.284 nan 8.250 nan 0.000 0.457 6 F N -0.304 119.699 119.950 0.090 0.000 2.576 6 F HA 0.402 4.928 4.527 -0.000 0.000 0.313 6 F C -0.127 175.750 175.800 0.129 0.000 1.078 6 F CA -0.595 57.439 58.000 0.056 0.000 0.921 6 F CB 2.627 41.611 39.000 -0.026 0.000 1.232 6 F HN 0.300 nan 8.300 nan 0.000 0.459 7 T N 0.743 115.411 114.554 0.190 0.000 2.933 7 T HA 0.473 4.823 4.350 -0.000 0.000 0.305 7 T C -1.237 173.416 174.700 -0.078 0.000 1.092 7 T CA -0.809 61.284 62.100 -0.011 0.000 1.008 7 T CB 1.956 70.682 68.868 -0.237 0.000 1.102 7 T HN 0.495 nan 8.240 nan 0.000 0.469 8 S N 1.408 117.055 115.700 -0.088 0.000 2.503 8 S HA 0.809 5.279 4.470 -0.000 0.000 0.301 8 S C -1.607 172.870 174.600 -0.204 0.000 1.087 8 S CA -0.639 57.581 58.200 0.032 0.000 1.042 8 S CB 0.290 63.711 63.200 0.368 0.000 1.043 8 S HN 0.467 nan 8.310 nan 0.000 0.489 9 F N 2.206 122.299 119.950 0.239 0.000 2.445 9 F HA 0.364 4.891 4.527 -0.000 0.000 0.348 9 F C 0.516 176.427 175.800 0.184 0.000 1.125 9 F CA -0.597 57.505 58.000 0.170 0.000 0.983 9 F CB 2.029 41.078 39.000 0.082 0.000 1.198 9 F HN 0.306 nan 8.300 nan 0.000 0.436 10 T N 2.123 116.897 114.554 0.366 0.000 2.756 10 T HA 0.337 4.687 4.350 -0.000 0.000 0.290 10 T C -0.043 174.764 174.700 0.179 0.000 0.985 10 T CA -0.504 61.776 62.100 0.301 0.000 0.955 10 T CB 0.838 69.951 68.868 0.410 0.000 0.930 10 T HN 0.420 nan 8.240 nan 0.000 0.451 11 T N 3.436 118.042 114.554 0.087 0.000 2.744 11 T HA 0.580 4.930 4.350 -0.000 0.000 0.291 11 T C 0.065 174.632 174.700 -0.222 0.000 0.957 11 T CA -0.583 61.495 62.100 -0.037 0.000 1.002 11 T CB 0.767 69.609 68.868 -0.042 0.000 0.919 11 T HN 0.666 nan 8.240 nan 0.000 0.468 12 A N 3.294 125.887 122.820 -0.379 0.000 2.273 12 A HA 0.611 4.930 4.320 -0.000 0.000 0.315 12 A C -0.546 176.605 177.584 -0.722 0.000 1.256 12 A CA -0.759 50.716 52.037 -0.937 0.000 0.851 12 A CB 0.605 18.870 19.000 -1.224 0.000 1.172 12 A HN 0.742 nan 8.150 nan 0.000 0.508 13 D N 1.667 121.570 120.400 -0.830 0.000 2.308 13 D HA 0.651 5.291 4.640 -0.000 0.000 0.242 13 D C -1.087 174.802 176.300 -0.684 0.000 1.059 13 D CA 0.080 53.777 54.000 -0.505 0.000 0.830 13 D CB 0.590 41.226 40.800 -0.273 0.000 1.161 13 D HN 0.269 nan 8.370 nan 0.000 0.494 14 F N 3.209 123.133 119.950 -0.043 0.000 2.507 14 F HA 0.358 4.885 4.527 -0.000 0.000 0.327 14 F C 1.378 177.237 175.800 0.099 0.000 1.068 14 F CA -1.016 56.987 58.000 0.005 0.000 0.965 14 F CB 1.166 40.172 39.000 0.010 0.000 1.192 14 F HN 0.278 nan 8.300 nan 0.000 0.476 15 I N 0.999 121.703 120.570 0.223 0.000 2.439 15 I HA -0.140 4.030 4.170 -0.000 0.000 0.251 15 I C 0.254 176.440 176.117 0.114 0.000 1.139 15 I CA 1.187 62.578 61.300 0.152 0.000 1.438 15 I CB -1.261 36.790 38.000 0.086 0.000 1.085 15 I HN 0.714 nan 8.210 nan 0.000 0.427 16 N N -1.676 116.975 118.700 -0.082 0.000 3.039 16 N HA 0.060 4.800 4.740 -0.000 0.000 0.257 16 N C 0.022 174.983 175.510 -0.914 0.000 1.497 16 N CA -0.581 52.072 53.050 -0.661 0.000 0.861 16 N CB 0.586 38.866 38.487 -0.346 0.000 1.479 16 N HN -0.267 nan 8.380 nan 0.000 0.547 17 D N -0.691 118.986 120.400 -1.204 0.000 2.144 17 D HA -0.041 4.599 4.640 -0.000 0.000 0.200 17 D C 1.426 177.550 176.300 -0.294 0.000 0.978 17 D CA 1.087 54.710 54.000 -0.629 0.000 0.833 17 D CB 0.083 40.653 40.800 -0.383 0.000 0.961 17 D HN 0.329 nan 8.370 nan 0.000 0.470 18 V N 0.781 120.552 119.914 -0.239 0.000 2.287 18 V HA -0.177 3.943 4.120 -0.000 0.000 0.248 18 V C 0.766 176.791 176.094 -0.115 0.000 1.053 18 V CA 1.405 63.627 62.300 -0.131 0.000 1.027 18 V CB -0.467 31.302 31.823 -0.090 0.000 0.646 18 V HN 0.258 nan 8.190 nan 0.000 0.447 22 L N 1.501 122.695 121.223 -0.049 0.000 2.012 22 L HA -0.030 4.310 4.340 -0.000 0.000 0.210 22 L C 2.266 179.162 176.870 0.043 0.000 1.073 22 L CA 1.980 56.825 54.840 0.009 0.000 0.748 22 L CB -0.853 41.231 42.059 0.041 0.000 0.891 22 L HN 0.198 nan 8.230 nan 0.000 0.431 23 F N -0.036 119.848 119.950 -0.111 0.000 2.069 23 F HA -0.250 4.277 4.527 -0.000 0.000 0.298 23 F C 2.287 178.075 175.800 -0.021 0.000 1.113 23 F CA 2.082 60.058 58.000 -0.040 0.000 1.214 23 F CB -0.365 38.591 39.000 -0.073 0.000 0.978 23 F HN 0.088 nan 8.300 nan 0.000 0.474 24 I N 0.345 120.902 120.570 -0.022 0.000 2.163 24 I HA -0.336 3.834 4.170 -0.000 0.000 0.243 24 I C 2.043 178.104 176.117 -0.093 0.000 1.085 24 I CA 1.734 63.001 61.300 -0.056 0.000 1.347 24 I CB -0.689 37.339 38.000 0.046 0.000 1.044 24 I HN 0.142 nan 8.210 nan 0.000 0.408 25 D N 1.074 121.442 120.400 -0.053 0.000 2.149 25 D HA -0.159 4.481 4.640 -0.000 0.000 0.198 25 D C 2.216 178.494 176.300 -0.037 0.000 0.990 25 D CA 1.584 55.568 54.000 -0.027 0.000 0.839 25 D CB -0.235 40.560 40.800 -0.008 0.000 0.948 25 D HN 0.376 nan 8.370 nan 0.000 0.460 26 A N 0.532 123.307 122.820 -0.075 0.000 1.898 26 A HA -0.110 4.210 4.320 -0.000 0.000 0.216 26 A C 2.524 180.052 177.584 -0.092 0.000 1.181 26 A CA 1.054 53.055 52.037 -0.059 0.000 0.620 26 A CB -0.721 18.252 19.000 -0.046 0.000 0.819 26 A HN 0.136 nan 8.150 nan 0.000 0.442 27 V N 0.267 120.028 119.914 -0.256 0.000 2.287 27 V HA -0.301 3.819 4.120 -0.000 0.000 0.248 27 V C 2.464 178.648 176.094 0.149 0.000 1.053 27 V CA 2.412 64.620 62.300 -0.152 0.000 1.027 27 V CB -0.846 30.748 31.823 -0.381 0.000 0.646 27 V HN 0.635 nan 8.190 nan 0.000 0.447 28 E N -0.167 120.067 120.200 0.057 0.000 2.047 28 E HA -0.273 4.077 4.350 -0.000 0.000 0.191 28 E C 2.260 178.876 176.600 0.028 0.000 0.987 28 E CA 1.347 57.783 56.400 0.059 0.000 0.799 28 E CB -0.174 29.548 29.700 0.037 0.000 0.752 28 E HN 0.355 nan 8.360 nan 0.000 0.449 29 K N 0.695 121.113 120.400 0.031 0.000 2.103 29 K HA -0.124 4.196 4.320 -0.000 0.000 0.207 29 K C 1.962 178.584 176.600 0.036 0.000 1.048 29 K CA 1.933 58.236 56.287 0.027 0.000 0.930 29 K CB -0.412 32.110 32.500 0.036 0.000 0.716 29 K HN 0.214 nan 8.250 nan 0.000 0.444 30 T N -2.905 111.707 114.554 0.097 0.000 3.107 30 T HA 0.308 4.657 4.350 -0.000 0.000 0.249 30 T C 1.711 176.398 174.700 -0.021 0.000 1.096 30 T CA 0.351 62.537 62.100 0.142 0.000 1.012 30 T CB 0.149 69.192 68.868 0.291 0.000 0.977 30 T HN 0.143 nan 8.240 nan 0.000 0.527 31 A N 2.931 125.611 122.820 -0.234 0.000 1.940 31 A HA 0.102 4.421 4.320 -0.000 0.000 0.219 31 A C 0.167 177.312 177.584 -0.732 0.000 1.176 31 A CA 0.969 52.453 52.037 -0.921 0.000 0.631 31 A CB -1.575 17.026 19.000 -0.665 0.000 0.814 31 A HN 0.449 nan 8.150 nan 0.000 0.446 32 P HA -0.120 nan 4.420 nan 0.000 0.218 32 P C 1.453 178.638 177.300 -0.193 0.000 1.146 32 P CA 1.304 64.262 63.100 -0.237 0.000 0.813 32 P CB -0.012 31.612 31.700 -0.128 0.000 0.778 33 V N -0.503 119.324 119.914 -0.145 0.000 2.341 33 V HA -0.096 4.024 4.120 -0.000 0.000 0.240 33 V C 2.277 178.390 176.094 0.031 0.000 1.035 33 V CA 1.526 63.815 62.300 -0.018 0.000 1.033 33 V CB -1.473 30.407 31.823 0.096 0.000 0.678 33 V HN 0.253 nan 8.190 nan 0.000 0.464 34 W N -0.048 121.308 121.300 0.093 0.000 2.467 34 W HA 0.006 4.666 4.660 -0.000 0.000 0.275 34 W C 1.710 178.244 176.519 0.025 0.000 1.239 34 W CA 0.956 58.403 57.345 0.171 0.000 1.266 34 W CB -1.202 28.466 29.460 0.347 0.000 1.112 34 W HN 0.117 nan 8.180 nan 0.000 0.576 35 V N 2.184 121.779 119.914 -0.533 0.000 2.358 35 V HA -0.303 3.817 4.120 -0.000 0.000 0.246 35 V C 2.801 178.791 176.094 -0.174 0.000 1.047 35 V CA 2.540 64.578 62.300 -0.437 0.000 1.035 35 V CB -1.006 30.382 31.823 -0.725 0.000 0.658 35 V HN 0.112 nan 8.190 nan 0.000 0.452 36 K N -0.004 120.289 120.400 -0.178 0.000 2.032 36 K HA -0.160 4.160 4.320 -0.000 0.000 0.209 36 K C 1.177 177.711 176.600 -0.111 0.000 1.048 36 K CA 1.152 57.370 56.287 -0.115 0.000 0.927 36 K CB -0.015 32.426 32.500 -0.099 0.000 0.712 36 K HN 0.436 nan 8.250 nan 0.000 0.441 40 S N 1.609 117.294 115.700 -0.025 0.000 2.442 40 S HA -0.073 4.397 4.470 -0.000 0.000 0.236 40 S C 1.569 176.161 174.600 -0.013 0.000 1.007 40 S CA 0.839 59.023 58.200 -0.027 0.000 0.965 40 S CB -0.147 63.021 63.200 -0.054 0.000 0.773 40 S HN 0.237 nan 8.310 nan 0.000 0.504 41 R N 0.388 120.884 120.500 -0.008 0.000 2.393 41 R HA 0.344 4.683 4.340 -0.000 0.000 0.244 41 R C 1.201 177.546 176.300 0.074 0.000 0.920 41 R CA 0.372 56.478 56.100 0.011 0.000 1.076 41 R CB 0.280 30.568 30.300 -0.021 0.000 1.119 41 R HN 0.550 nan 8.270 nan 0.000 0.524 42 G N 1.387 110.251 108.800 0.107 0.000 2.131 42 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.223 42 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.223 42 G C -0.198 174.867 174.900 0.275 0.000 0.990 42 G CA -0.425 44.772 45.100 0.163 0.000 0.671 42 G HN 0.229 nan 8.290 nan 0.000 0.521 43 L N 1.133 122.529 121.223 0.287 0.000 2.477 43 L HA 0.533 4.873 4.340 -0.000 0.000 0.272 43 L C 1.610 178.560 176.870 0.134 0.000 1.157 43 L CA 0.043 55.033 54.840 0.250 0.000 0.889 43 L CB 0.398 42.614 42.059 0.261 0.000 1.158 43 L HN 0.169 nan 8.230 nan 0.000 0.473 44 L N 3.791 125.065 121.223 0.086 0.000 2.102 44 L HA 0.149 4.489 4.340 -0.000 0.000 0.202 44 L C 0.833 177.733 176.870 0.049 0.000 1.076 44 L CA 0.712 55.589 54.840 0.062 0.000 0.761 44 L CB -0.231 41.859 42.059 0.051 0.000 0.921 44 L HN 0.640 nan 8.230 nan 0.000 0.444 45 K N -0.666 119.756 120.400 0.036 0.000 2.562 45 K HA 0.294 4.614 4.320 -0.000 0.000 0.267 45 K C -1.973 174.680 176.600 0.089 0.000 0.938 45 K CA -0.627 55.694 56.287 0.055 0.000 0.840 45 K CB 2.323 34.832 32.500 0.015 0.000 1.390 45 K HN -0.191 nan 8.250 nan 0.000 0.428 46 F N 2.268 122.197 119.950 -0.035 0.000 2.532 46 F HA 0.632 5.159 4.527 -0.000 0.000 0.321 46 F C -0.777 174.985 175.800 -0.063 0.000 1.089 46 F CA -0.107 57.841 58.000 -0.087 0.000 0.926 46 F CB 1.873 40.899 39.000 0.043 0.000 1.168 46 F HN 0.624 nan 8.300 nan 0.000 0.459 50 R N 1.336 121.893 120.500 0.096 0.000 2.265 50 R HA 0.400 4.739 4.340 -0.000 0.000 0.314 50 R C -0.818 175.554 176.300 0.119 0.000 1.053 50 R CA -0.277 55.892 56.100 0.114 0.000 0.931 50 R CB 0.592 30.971 30.300 0.131 0.000 1.024 50 R HN 0.314 nan 8.270 nan 0.000 0.457 51 V N 7.468 127.415 119.914 0.054 0.000 2.508 51 V HA 0.092 4.212 4.120 -0.000 0.000 0.281 51 V C 0.748 176.865 176.094 0.038 0.000 1.041 51 V CA 0.058 62.335 62.300 -0.037 0.000 1.016 51 V CB 0.762 32.532 31.823 -0.088 0.000 0.984 51 V HN 0.995 nan 8.190 nan 0.000 0.478 52 W N 5.039 126.318 121.300 -0.036 0.000 2.868 52 W HA 0.180 4.840 4.660 -0.001 0.000 0.320 52 W C 0.794 177.285 176.519 -0.047 0.000 1.076 52 W CA 0.205 57.526 57.345 -0.040 0.000 1.576 52 W CB -0.120 29.324 29.460 -0.026 0.000 1.030 52 W HN 0.701 nan 8.180 nan 0.000 0.558 53 N N 1.443 119.918 118.700 -0.375 0.000 2.273 53 N HA 0.021 4.761 4.740 -0.000 0.000 0.231 53 N C 0.364 175.760 175.510 -0.190 0.000 1.134 53 N CA -0.026 52.830 53.050 -0.323 0.000 0.856 53 N CB -0.107 37.949 38.487 -0.717 0.000 1.068 53 N HN -0.079 nan 8.380 nan 0.000 0.510 54 K N 0.744 121.059 120.400 -0.142 0.000 2.618 54 K HA 0.325 4.645 4.320 -0.000 0.000 0.207 54 K C 0.680 177.222 176.600 -0.096 0.000 1.058 54 K CA 0.107 56.321 56.287 -0.121 0.000 1.086 54 K CB 0.604 33.024 32.500 -0.134 0.000 0.827 54 K HN 0.407 nan 8.250 nan 0.000 0.481 55 G N 1.754 110.512 108.800 -0.070 0.000 2.632 55 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.224 55 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.224 55 G C -0.698 174.128 174.900 -0.124 0.000 1.341 55 G CA -0.680 44.378 45.100 -0.070 0.000 0.880 55 G HN 0.176 nan 8.290 nan 0.000 0.566 56 E N 0.935 121.047 120.200 -0.146 0.000 2.346 56 E HA 0.342 4.692 4.350 -0.000 0.000 0.317 56 E C 0.951 177.252 176.600 -0.499 0.000 1.404 56 E CA 0.540 56.788 56.400 -0.254 0.000 1.534 56 E CB -0.057 29.569 29.700 -0.122 0.000 1.309 56 E HN 1.176 nan 8.360 nan 0.000 0.499 57 V N -2.226 117.346 119.914 -0.570 0.000 3.103 57 V HA 0.676 4.796 4.120 -0.000 0.000 0.318 57 V C -0.461 175.132 176.094 -0.834 0.000 1.114 57 V CA -1.067 60.867 62.300 -0.610 0.000 1.020 57 V CB 1.415 33.097 31.823 -0.235 0.000 1.085 57 V HN 0.074 nan 8.190 nan 0.000 0.446 58 F N 1.377 121.369 119.950 0.070 0.000 2.691 58 F HA 0.743 5.270 4.527 -0.000 0.000 0.371 58 F C 0.133 176.040 175.800 0.178 0.000 1.159 58 F CA -0.388 57.681 58.000 0.115 0.000 1.174 58 F CB 0.936 40.014 39.000 0.129 0.000 1.419 58 F HN 0.610 nan 8.300 nan 0.000 0.514 59 R N 2.170 122.785 120.500 0.192 0.000 2.564 59 R HA 0.811 5.151 4.340 -0.000 0.000 0.284 59 R C -1.756 174.606 176.300 0.103 0.000 1.031 59 R CA -0.743 55.426 56.100 0.116 0.000 0.904 59 R CB 2.297 32.593 30.300 -0.008 0.000 1.199 59 R HN 0.382 nan 8.270 nan 0.000 0.443 60 V N 0.949 120.926 119.914 0.105 0.000 2.864 60 V HA 0.773 4.893 4.120 -0.000 0.000 0.314 60 V C -0.585 175.533 176.094 0.040 0.000 1.073 60 V CA -0.659 61.697 62.300 0.095 0.000 0.956 60 V CB 1.919 33.848 31.823 0.176 0.000 1.023 60 V HN 0.462 nan 8.190 nan 0.000 0.435 64 Y N 1.163 121.323 120.300 -0.234 0.000 2.326 64 Y HA 0.588 5.138 4.550 -0.000 0.000 0.331 64 Y C 0.345 175.909 175.900 -0.559 0.000 0.962 64 Y CA -0.877 57.057 58.100 -0.276 0.000 1.167 64 Y CB 1.788 40.149 38.460 -0.165 0.000 1.148 64 Y HN 0.676 nan 8.280 nan 0.000 0.463 65 E N 3.292 123.278 120.200 -0.357 0.000 2.151 65 E HA 0.382 4.732 4.350 -0.000 0.000 0.275 65 E C -1.446 174.970 176.600 -0.306 0.000 0.936 65 E CA -0.791 55.444 56.400 -0.274 0.000 0.777 65 E CB 1.364 30.997 29.700 -0.111 0.000 1.108 65 E HN 0.470 nan 8.360 nan 0.000 0.401 66 Y N 1.217 121.628 120.300 0.186 0.000 2.446 66 Y HA 0.200 4.750 4.550 -0.000 0.000 0.338 66 Y C 1.338 177.349 175.900 0.186 0.000 1.055 66 Y CA -0.921 57.304 58.100 0.209 0.000 1.101 66 Y CB 1.397 40.031 38.460 0.289 0.000 1.221 66 Y HN 0.433 nan 8.280 nan 0.000 0.460 67 K N 0.427 121.024 120.400 0.328 0.000 2.057 67 K HA -0.108 4.212 4.320 -0.000 0.000 0.206 67 K C -0.707 176.039 176.600 0.244 0.000 1.050 67 K CA 2.025 58.443 56.287 0.218 0.000 0.935 67 K CB 0.151 32.754 32.500 0.171 0.000 0.715 67 K HN 0.971 nan 8.250 nan 0.000 0.439 68 D N -3.414 117.173 120.400 0.312 0.000 2.792 68 D HA 0.062 4.702 4.640 -0.000 0.000 0.335 68 D C 0.151 176.625 176.300 0.290 0.000 1.353 68 D CA -0.767 53.432 54.000 0.333 0.000 0.839 68 D CB 0.528 41.447 40.800 0.198 0.000 1.396 68 D HN -0.192 nan 8.370 nan 0.000 0.479 69 R N 0.286 120.893 120.500 0.180 0.000 2.096 69 R HA 0.111 4.450 4.340 -0.000 0.000 0.235 69 R C 1.901 178.153 176.300 -0.079 0.000 1.127 69 R CA 2.411 58.382 56.100 -0.215 0.000 0.968 69 R CB -1.058 29.131 30.300 -0.184 0.000 0.861 69 R HN 0.531 nan 8.270 nan 0.000 0.440 70 A N -0.589 122.229 122.820 -0.004 0.000 1.902 70 A HA -0.131 4.188 4.320 -0.000 0.000 0.217 70 A C 2.232 179.791 177.584 -0.041 0.000 1.181 70 A CA 1.971 53.997 52.037 -0.018 0.000 0.623 70 A CB -0.749 18.256 19.000 0.008 0.000 0.818 70 A HN 0.432 nan 8.150 nan 0.000 0.443 71 S N -0.964 114.739 115.700 0.005 0.000 2.368 71 S HA -0.127 4.343 4.470 -0.000 0.000 0.225 71 S C 1.657 176.132 174.600 -0.208 0.000 1.030 71 S CA 1.427 59.627 58.200 0.001 0.000 0.999 71 S CB -0.549 62.742 63.200 0.152 0.000 0.844 71 S HN 0.671 nan 8.310 nan 0.000 0.459 72 F N 3.088 122.764 119.950 -0.456 0.000 2.069 72 F HA -0.155 4.372 4.527 -0.000 0.000 0.298 72 F C 2.287 177.753 175.800 -0.557 0.000 1.113 72 F CA 1.628 59.111 58.000 -0.862 0.000 1.214 72 F CB -0.446 38.165 39.000 -0.649 0.000 0.978 72 F HN 0.025 nan 8.300 nan 0.000 0.474 73 E N 0.998 120.877 120.200 -0.534 0.000 2.097 73 E HA -0.242 4.108 4.350 -0.000 0.000 0.196 73 E C 2.445 178.810 176.600 -0.392 0.000 1.000 73 E CA 1.369 57.467 56.400 -0.503 0.000 0.804 73 E CB -1.128 28.451 29.700 -0.202 0.000 0.740 73 E HN 0.548 nan 8.360 nan 0.000 0.454 74 A N 1.860 124.522 122.820 -0.264 0.000 1.902 74 A HA -0.186 4.134 4.320 -0.000 0.000 0.217 74 A C 1.985 179.488 177.584 -0.135 0.000 1.181 74 A CA 1.510 53.455 52.037 -0.153 0.000 0.623 74 A CB -0.403 18.545 19.000 -0.087 0.000 0.818 74 A HN 0.152 nan 8.150 nan 0.000 0.443 75 N N -0.235 118.332 118.700 -0.222 0.000 2.300 75 N HA -0.004 4.736 4.740 -0.000 0.000 0.179 75 N C 1.663 177.073 175.510 -0.165 0.000 1.016 75 N CA 1.099 54.088 53.050 -0.102 0.000 0.876 75 N CB -0.263 38.223 38.487 -0.003 0.000 0.979 75 N HN 0.543 nan 8.380 nan 0.000 0.432 76 I N 1.216 121.517 120.570 -0.448 0.000 2.286 76 I HA -0.219 3.950 4.170 -0.000 0.000 0.248 76 I C 2.338 178.319 176.117 -0.227 0.000 1.115 76 I CA 0.826 61.881 61.300 -0.409 0.000 1.392 76 I CB -0.165 37.443 38.000 -0.655 0.000 1.065 76 I HN 0.047 nan 8.210 nan 0.000 0.418 77 A N 0.073 122.775 122.820 -0.197 0.000 1.873 77 A HA -0.273 4.046 4.320 -0.000 0.000 0.215 77 A C 2.282 179.831 177.584 -0.059 0.000 1.186 77 A CA 1.406 53.373 52.037 -0.117 0.000 0.616 77 A CB -1.040 17.900 19.000 -0.100 0.000 0.823 77 A HN 0.492 nan 8.150 nan 0.000 0.442 78 Y N 0.623 120.859 120.300 -0.107 0.000 2.128 78 Y HA -0.224 4.326 4.550 -0.000 0.000 0.284 78 Y C 1.985 177.853 175.900 -0.054 0.000 1.154 78 Y CA 2.001 60.061 58.100 -0.066 0.000 1.149 78 Y CB -0.381 38.068 38.460 -0.019 0.000 0.976 78 Y HN 0.222 nan 8.280 nan 0.000 0.505 79 L N -0.125 121.065 121.223 -0.055 0.000 2.046 79 L HA -0.228 4.111 4.340 -0.000 0.000 0.208 79 L C 2.440 179.254 176.870 -0.094 0.000 1.077 79 L CA 1.843 56.661 54.840 -0.035 0.000 0.747 79 L CB -0.576 41.481 42.059 -0.002 0.000 0.896 79 L HN 0.281 nan 8.230 nan 0.000 0.432 80 E N -0.002 120.127 120.200 -0.119 0.000 2.038 80 E HA -0.240 4.109 4.350 -0.000 0.000 0.195 80 E C 1.793 178.305 176.600 -0.147 0.000 1.000 80 E CA 1.550 57.884 56.400 -0.109 0.000 0.803 80 E CB -0.073 29.565 29.700 -0.102 0.000 0.750 80 E HN 0.455 nan 8.360 nan 0.000 0.448 81 D N -0.367 119.913 120.400 -0.200 0.000 2.178 81 D HA -0.089 4.551 4.640 -0.000 0.000 0.202 81 D C 1.840 177.956 176.300 -0.307 0.000 0.974 81 D CA 1.213 55.088 54.000 -0.209 0.000 0.841 81 D CB -0.243 40.448 40.800 -0.182 0.000 0.953 81 D HN 0.117 nan 8.370 nan 0.000 0.478 82 T N -0.799 113.421 114.554 -0.557 0.000 3.009 82 T HA 0.064 4.414 4.350 -0.000 0.000 0.258 82 T C 1.143 175.343 174.700 -0.834 0.000 1.063 82 T CA 0.639 62.217 62.100 -0.871 0.000 1.139 82 T CB 0.178 68.109 68.868 -1.561 0.000 0.890 82 T HN 0.057 nan 8.240 nan 0.000 0.471 83 F N 0.070 119.915 119.950 -0.174 0.000 2.347 83 F HA 0.396 4.922 4.527 -0.000 0.000 0.266 83 F C 2.500 178.264 175.800 -0.060 0.000 0.884 83 F CA -0.179 57.755 58.000 -0.109 0.000 1.123 83 F CB -0.843 37.997 39.000 -0.267 0.000 1.098 83 F HN 0.092 nan 8.300 nan 0.000 0.803 84 G N 0.514 109.363 108.800 0.082 0.000 2.448 84 G HA2 -0.176 3.783 3.960 -0.000 0.000 0.219 84 G HA3 -0.176 3.783 3.960 -0.000 0.000 0.219 84 G C 1.350 176.243 174.900 -0.012 0.000 1.127 84 G CA 0.860 45.957 45.100 -0.006 0.000 0.766 84 G HN 0.273 nan 8.290 nan 0.000 0.552 85 K N -0.108 120.284 120.400 -0.014 0.000 2.374 85 K HA 0.106 4.426 4.320 -0.000 0.000 0.202 85 K C 0.159 176.755 176.600 -0.007 0.000 1.040 85 K CA -0.427 55.847 56.287 -0.022 0.000 1.085 85 K CB 0.463 32.937 32.500 -0.044 0.000 0.873 85 K HN 0.072 nan 8.250 nan 0.000 0.539 86 N N 2.580 121.302 118.700 0.036 0.000 2.420 86 N HA 0.073 4.813 4.740 -0.000 0.000 0.249 86 N C -1.979 173.548 175.510 0.028 0.000 1.033 86 N CA -1.802 51.271 53.050 0.038 0.000 0.944 86 N CB 1.351 39.932 38.487 0.157 0.000 1.113 86 N HN -0.104 nan 8.380 nan 0.000 0.502 87 P HA -0.083 nan 4.420 nan 0.000 0.221 87 P C 1.426 178.706 177.300 -0.033 0.000 1.150 87 P CA 0.560 63.649 63.100 -0.019 0.000 0.800 87 P CB 0.567 32.249 31.700 -0.030 0.000 0.787 88 V N -0.805 119.040 119.914 -0.115 0.000 2.307 88 V HA -0.203 3.917 4.120 -0.000 0.000 0.245 88 V C 2.375 178.410 176.094 -0.098 0.000 1.045 88 V CA 1.751 63.946 62.300 -0.174 0.000 1.024 88 V CB -1.486 30.142 31.823 -0.325 0.000 0.651 88 V HN -0.081 nan 8.190 nan 0.000 0.449 89 F N -0.138 119.849 119.950 0.062 0.000 2.234 89 F HA -0.051 4.476 4.527 -0.000 0.000 0.299 89 F C 2.097 177.949 175.800 0.086 0.000 1.087 89 F CA 0.946 59.012 58.000 0.109 0.000 1.340 89 F CB -0.891 38.224 39.000 0.193 0.000 1.031 89 F HN 0.056 nan 8.300 nan 0.000 0.500 90 L N -0.645 120.696 121.223 0.197 0.000 2.131 90 L HA -0.214 4.126 4.340 -0.000 0.000 0.210 90 L C 2.501 179.432 176.870 0.101 0.000 1.092 90 L CA 1.125 56.027 54.840 0.104 0.000 0.759 90 L CB -0.603 41.485 42.059 0.048 0.000 0.903 90 L HN 0.106 nan 8.230 nan 0.000 0.435 91 Q N 0.343 120.197 119.800 0.090 0.000 2.167 91 Q HA -0.202 4.138 4.340 -0.000 0.000 0.202 91 Q C 2.043 178.116 176.000 0.121 0.000 0.970 91 Q CA 1.394 57.245 55.803 0.081 0.000 0.855 91 Q CB -0.290 28.475 28.738 0.045 0.000 0.911 91 Q HN 0.359 nan 8.270 nan 0.000 0.438 92 L N -0.406 120.917 121.223 0.168 0.000 2.127 92 L HA -0.090 4.250 4.340 -0.000 0.000 0.211 92 L C 1.404 178.432 176.870 0.263 0.000 1.089 92 L CA 1.603 56.573 54.840 0.217 0.000 0.757 92 L CB -0.028 42.207 42.059 0.294 0.000 0.899 92 L HN 0.302 nan 8.230 nan 0.000 0.434 93 V N -5.890 114.185 119.914 0.269 0.000 3.085 93 V HA 0.183 4.303 4.120 -0.000 0.000 0.345 93 V C 1.639 177.863 176.094 0.218 0.000 1.397 93 V CA 0.473 62.969 62.300 0.325 0.000 1.165 93 V CB -0.801 31.270 31.823 0.413 0.000 1.153 93 V HN 0.278 nan 8.190 nan 0.000 0.495 94 T N 2.255 116.901 114.554 0.154 0.000 2.803 94 T HA -0.179 4.171 4.350 -0.000 0.000 0.269 94 T C 1.772 176.523 174.700 0.085 0.000 1.052 94 T CA 2.911 65.071 62.100 0.100 0.000 1.136 94 T CB -0.293 68.621 68.868 0.076 0.000 0.864 94 T HN 0.909 nan 8.240 nan 0.000 0.467 95 T N -1.024 113.587 114.554 0.095 0.000 3.107 95 T HA 0.626 4.976 4.350 -0.000 0.000 0.249 95 T C 0.671 175.386 174.700 0.024 0.000 1.096 95 T CA 0.221 62.359 62.100 0.064 0.000 1.012 95 T CB -0.055 68.855 68.868 0.070 0.000 0.977 95 T HN 0.367 nan 8.240 nan 0.000 0.527 96 A N 1.391 124.217 122.820 0.010 0.000 2.332 96 A HA 0.591 4.911 4.320 -0.000 0.000 0.258 96 A C -0.010 177.484 177.584 -0.151 0.000 1.087 96 A CA -0.687 51.198 52.037 -0.253 0.000 0.802 96 A CB 0.572 19.261 19.000 -0.518 0.000 1.042 96 A HN 0.288 nan 8.150 nan 0.000 0.489 97 K N 0.665 120.869 120.400 -0.328 0.000 2.358 97 K HA 0.571 4.891 4.320 -0.000 0.000 0.260 97 K C -1.746 174.682 176.600 -0.285 0.000 0.956 97 K CA -0.278 55.917 56.287 -0.153 0.000 0.834 97 K CB 1.164 33.584 32.500 -0.133 0.000 1.102 97 K HN 0.482 nan 8.250 nan 0.000 0.431 98 F N 1.215 121.055 119.950 -0.182 0.000 2.458 98 F HA 0.538 5.065 4.527 -0.000 0.000 0.336 98 F C 0.978 176.737 175.800 -0.068 0.000 1.114 98 F CA -0.707 57.209 58.000 -0.141 0.000 0.987 98 F CB 2.208 41.138 39.000 -0.117 0.000 1.130 98 F HN 0.595 nan 8.300 nan 0.000 0.458 99 T N -0.961 113.649 114.554 0.094 0.000 2.881 99 T HA 0.707 5.057 4.350 -0.000 0.000 0.290 99 T C -0.607 174.165 174.700 0.120 0.000 1.000 99 T CA -0.753 61.395 62.100 0.081 0.000 0.978 99 T CB 1.599 70.484 68.868 0.028 0.000 0.997 99 T HN 0.422 nan 8.240 nan 0.000 0.443 100 T N 2.322 116.954 114.554 0.131 0.000 2.824 100 T HA 0.582 4.931 4.350 -0.000 0.000 0.282 100 T C -0.344 174.456 174.700 0.168 0.000 0.993 100 T CA -0.682 61.520 62.100 0.171 0.000 0.967 100 T CB 1.574 70.544 68.868 0.171 0.000 0.960 100 T HN 0.633 nan 8.240 nan 0.000 0.441 101 S N 2.942 118.775 115.700 0.223 0.000 2.448 101 S HA 0.398 4.867 4.470 -0.000 0.000 0.320 101 S C 0.015 174.779 174.600 0.274 0.000 1.071 101 S CA -0.798 57.540 58.200 0.230 0.000 1.113 101 S CB 0.516 63.863 63.200 0.244 0.000 0.972 101 S HN 0.428 nan 8.310 nan 0.000 0.465 102 R N 1.914 122.534 120.500 0.200 0.000 2.265 102 R HA 0.575 4.915 4.340 -0.000 0.000 0.319 102 R C -0.980 175.396 176.300 0.127 0.000 1.006 102 R CA -0.371 55.825 56.100 0.161 0.000 0.880 102 R CB 0.765 31.140 30.300 0.125 0.000 1.077 102 R HN 0.527 nan 8.270 nan 0.000 0.454 103 C N 3.141 122.521 119.300 0.133 0.000 2.712 103 C HA 0.404 4.864 4.460 -0.000 0.000 0.308 103 C C -0.599 174.423 174.990 0.054 0.000 1.201 103 C CA -1.031 58.061 59.018 0.124 0.000 1.554 103 C CB 1.470 29.339 27.740 0.214 0.000 2.117 103 C HN 0.695 nan 8.230 nan 0.000 0.480 104 L N 2.612 123.791 121.223 -0.072 0.000 2.276 104 L HA 0.569 4.908 4.340 -0.000 0.000 0.286 104 L C -0.234 176.503 176.870 -0.221 0.000 1.061 104 L CA 0.257 54.875 54.840 -0.371 0.000 0.807 104 L CB 0.956 42.822 42.059 -0.322 0.000 1.177 104 L HN 0.573 nan 8.230 nan 0.000 0.429 105 V N 6.701 126.459 119.914 -0.260 0.000 2.421 105 V HA 0.147 4.267 4.120 -0.000 0.000 0.271 105 V C 0.651 176.675 176.094 -0.117 0.000 1.031 105 V CA -0.228 61.999 62.300 -0.121 0.000 1.032 105 V CB 0.559 32.329 31.823 -0.088 0.000 1.009 105 V HN 0.645 nan 8.190 nan 0.000 0.477 109 V N 0.000 119.918 119.914 0.007 0.000 2.409 109 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 109 V CA 0.000 62.304 62.300 0.006 0.000 1.235 109 V CB 0.000 31.825 31.823 0.004 0.000 1.184 109 V HN 0.000 nan 8.190 nan 0.000 0.556