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 2eky_1_F DATA FIRST_RESID 4 DATA SEQUENCE MRKVVAEVSI IPLGKGASVS KYVKKAIEVF KKYDLKVETN AMGTVLEGDL DATA SEQUENCE DEILKAFKEA HSTVLNDVDR VVSSLKIDER KDKENTIERK LKAIGEL 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 4 M HA 0.000 nan 4.480 nan 0.000 0.227 4 M C 0.000 176.305 176.300 0.009 0.000 1.140 4 M CA 0.000 55.309 55.300 0.014 0.000 0.988 4 M CB 0.000 32.608 32.600 0.013 0.000 1.302 5 R N 3.389 123.894 120.500 0.008 0.000 2.471 5 R HA 0.442 4.783 4.340 0.002 0.000 0.292 5 R C -0.657 175.642 176.300 -0.002 0.000 1.192 5 R CA -0.437 55.664 56.100 0.002 0.000 1.257 5 R CB 0.648 30.949 30.300 0.002 0.000 1.130 5 R HN 0.748 nan 8.270 nan 0.000 0.558 6 K N 3.049 123.447 120.400 -0.003 0.000 2.448 6 K HA 0.122 4.443 4.320 0.002 0.000 0.278 6 K C -0.441 176.149 176.600 -0.017 0.000 1.009 6 K CA -0.125 56.157 56.287 -0.008 0.000 0.995 6 K CB 0.730 33.227 32.500 -0.006 0.000 0.917 6 K HN 0.412 nan 8.250 nan 0.000 0.481 7 V N 0.321 120.220 119.914 -0.024 0.000 3.188 7 V HA 0.596 4.718 4.120 0.002 0.000 0.305 7 V C -1.192 174.875 176.094 -0.044 0.000 1.232 7 V CA -1.094 61.184 62.300 -0.036 0.000 1.043 7 V CB 1.980 33.776 31.823 -0.044 0.000 1.068 7 V HN 0.390 nan 8.190 nan 0.000 0.439 8 V N 1.730 121.613 119.914 -0.051 0.000 2.459 8 V HA 0.988 5.109 4.120 0.002 0.000 0.295 8 V C 0.472 176.518 176.094 -0.080 0.000 1.029 8 V CA 0.440 62.704 62.300 -0.060 0.000 0.874 8 V CB 1.112 32.906 31.823 -0.049 0.000 0.985 8 V HN 1.614 nan 8.190 nan 0.000 0.438 9 A N 3.817 126.575 122.820 -0.102 0.000 2.569 9 A HA 0.930 5.251 4.320 0.002 0.000 0.290 9 A C -1.026 176.471 177.584 -0.144 0.000 1.136 9 A CA -0.654 51.305 52.037 -0.131 0.000 0.710 9 A CB 2.099 21.002 19.000 -0.162 0.000 1.303 9 A HN 0.783 nan 8.150 nan 0.000 0.413 10 E N 0.133 120.241 120.200 -0.153 0.000 2.275 10 E HA 0.604 4.956 4.350 0.002 0.000 0.270 10 E C -1.924 174.586 176.600 -0.150 0.000 0.882 10 E CA -0.482 55.834 56.400 -0.140 0.000 0.758 10 E CB 2.127 31.773 29.700 -0.091 0.000 1.195 10 E HN 0.468 nan 8.360 nan 0.000 0.419 11 V N 2.471 122.302 119.914 -0.139 0.000 2.680 11 V HA 0.587 4.708 4.120 0.002 0.000 0.309 11 V C -0.594 175.551 176.094 0.086 0.000 1.052 11 V CA -0.640 61.641 62.300 -0.031 0.000 0.908 11 V CB 1.940 33.752 31.823 -0.018 0.000 1.001 11 V HN 0.625 nan 8.190 nan 0.000 0.431 12 S N 4.436 120.237 115.700 0.168 0.000 2.672 12 S HA 0.720 5.191 4.470 0.002 0.000 0.291 12 S C -1.175 173.560 174.600 0.225 0.000 1.145 12 S CA -0.466 57.834 58.200 0.167 0.000 1.013 12 S CB 0.773 64.034 63.200 0.100 0.000 1.017 12 S HN 0.551 nan 8.310 nan 0.000 0.487 13 I N 5.851 126.546 120.570 0.208 0.000 2.420 13 I HA 0.441 4.612 4.170 0.002 0.000 0.282 13 I C -0.841 175.341 176.117 0.109 0.000 1.019 13 I CA -0.456 60.950 61.300 0.176 0.000 1.130 13 I CB 1.439 39.539 38.000 0.167 0.000 1.262 13 I HN 0.542 nan 8.210 nan 0.000 0.454 14 I N 8.623 129.244 120.570 0.085 0.000 2.330 14 I HA 0.353 4.524 4.170 0.002 0.000 0.289 14 I C -2.261 173.850 176.117 -0.010 0.000 1.001 14 I CA -1.843 59.483 61.300 0.044 0.000 1.193 14 I CB 1.622 39.649 38.000 0.045 0.000 1.345 14 I HN 0.240 nan 8.210 nan 0.000 0.461 15 P HA 0.378 nan 4.420 nan 0.000 0.288 15 P C -1.147 176.074 177.300 -0.131 0.000 1.267 15 P CA -0.509 62.483 63.100 -0.180 0.000 0.815 15 P CB 1.937 33.386 31.700 -0.418 0.000 0.989 16 L N 1.897 123.048 121.223 -0.119 0.000 2.330 16 L HA 0.627 4.969 4.340 0.002 0.000 0.271 16 L C 1.540 178.359 176.870 -0.085 0.000 1.013 16 L CA 0.445 55.240 54.840 -0.074 0.000 0.816 16 L CB 0.661 42.695 42.059 -0.042 0.000 1.287 16 L HN 0.785 nan 8.230 nan 0.000 0.435 17 G N 0.602 109.372 108.800 -0.051 0.000 2.159 17 G HA2 -0.221 3.740 3.960 0.002 0.000 0.256 17 G HA3 -0.221 3.740 3.960 0.002 0.000 0.256 17 G C 0.394 175.274 174.900 -0.033 0.000 0.977 17 G CA -0.138 44.938 45.100 -0.040 0.000 0.652 17 G HN 0.373 nan 8.290 nan 0.000 0.531 18 K N 0.869 121.250 120.400 -0.033 0.000 3.122 18 K HA 0.535 4.857 4.320 0.002 0.000 0.193 18 K C 1.094 177.731 176.600 0.062 0.000 1.141 18 K CA 0.213 56.513 56.287 0.021 0.000 0.975 18 K CB 0.393 32.904 32.500 0.018 0.000 1.173 18 K HN 1.556 nan 8.250 nan 0.000 0.546 19 G N 0.860 109.683 108.800 0.038 0.000 2.801 19 G HA2 -0.319 3.642 3.960 0.002 0.000 0.244 19 G HA3 -0.319 3.642 3.960 0.002 0.000 0.244 19 G C 0.749 175.675 174.900 0.043 0.000 1.385 19 G CA -0.093 45.031 45.100 0.040 0.000 0.894 19 G HN 0.374 nan 8.290 nan 0.000 0.562 20 A N -0.872 121.972 122.820 0.039 0.000 2.081 20 A HA 0.503 4.825 4.320 0.002 0.000 0.214 20 A C 1.732 179.346 177.584 0.051 0.000 1.158 20 A CA 1.767 53.827 52.037 0.038 0.000 0.724 20 A CB -0.012 19.005 19.000 0.028 0.000 0.826 20 A HN 1.538 nan 8.150 nan 0.000 0.463 21 S N 0.927 116.660 115.700 0.055 0.000 2.701 21 S HA 0.318 4.789 4.470 0.002 0.000 0.317 21 S C 0.656 175.315 174.600 0.098 0.000 1.149 21 S CA 0.194 58.428 58.200 0.056 0.000 1.052 21 S CB 0.606 63.826 63.200 0.034 0.000 1.257 21 S HN 0.701 nan 8.310 nan 0.000 0.532 22 V N 0.610 120.596 119.914 0.120 0.000 3.214 22 V HA 0.128 4.249 4.120 0.002 0.000 0.330 22 V C 1.608 177.793 176.094 0.153 0.000 1.403 22 V CA 0.188 62.627 62.300 0.233 0.000 1.143 22 V CB -0.450 31.505 31.823 0.220 0.000 1.098 22 V HN 0.729 nan 8.190 nan 0.000 0.463 23 S N 2.337 118.070 115.700 0.054 0.000 2.400 23 S HA -0.293 4.179 4.470 0.002 0.000 0.232 23 S C 1.881 176.459 174.600 -0.037 0.000 1.025 23 S CA 1.797 60.008 58.200 0.018 0.000 0.993 23 S CB -0.631 62.571 63.200 0.003 0.000 0.808 23 S HN 0.898 nan 8.310 nan 0.000 0.478 24 K N 0.341 120.654 120.400 -0.145 0.000 2.097 24 K HA -0.148 4.173 4.320 0.002 0.000 0.206 24 K C 1.726 178.160 176.600 -0.277 0.000 1.049 24 K CA 1.538 57.664 56.287 -0.268 0.000 0.933 24 K CB -0.686 31.545 32.500 -0.448 0.000 0.717 24 K HN 0.452 nan 8.250 nan 0.000 0.442 25 Y N 1.645 121.932 120.300 -0.020 0.000 2.220 25 Y HA -0.085 4.466 4.550 0.003 0.000 0.291 25 Y C 2.530 178.411 175.900 -0.033 0.000 1.129 25 Y CA 0.522 58.602 58.100 -0.033 0.000 1.161 25 Y CB -0.491 37.951 38.460 -0.029 0.000 0.997 25 Y HN -0.180 nan 8.280 nan 0.000 0.522 26 V N 0.410 120.403 119.914 0.132 0.000 2.295 26 V HA -0.310 3.811 4.120 0.002 0.000 0.246 26 V C 2.102 178.219 176.094 0.038 0.000 1.049 26 V CA 2.007 64.360 62.300 0.088 0.000 1.024 26 V CB -0.619 31.258 31.823 0.091 0.000 0.648 26 V HN 0.350 nan 8.190 nan 0.000 0.447 27 K N 0.220 120.627 120.400 0.012 0.000 2.063 27 K HA -0.244 4.077 4.320 0.002 0.000 0.208 27 K C 2.267 178.847 176.600 -0.034 0.000 1.048 27 K CA 1.728 58.010 56.287 -0.007 0.000 0.928 27 K CB -0.259 32.226 32.500 -0.025 0.000 0.713 27 K HN 0.365 nan 8.250 nan 0.000 0.442 28 K N 0.827 121.200 120.400 -0.046 0.000 2.097 28 K HA -0.129 4.192 4.320 0.002 0.000 0.206 28 K C 2.087 178.612 176.600 -0.125 0.000 1.049 28 K CA 1.236 57.485 56.287 -0.064 0.000 0.933 28 K CB -0.066 32.412 32.500 -0.038 0.000 0.717 28 K HN 0.157 nan 8.250 nan 0.000 0.442 29 A N 1.124 123.852 122.820 -0.154 0.000 1.930 29 A HA -0.074 4.248 4.320 0.002 0.000 0.217 29 A C 2.019 179.201 177.584 -0.670 0.000 1.175 29 A CA 1.123 52.931 52.037 -0.382 0.000 0.627 29 A CB -0.432 18.419 19.000 -0.248 0.000 0.815 29 A HN 0.319 nan 8.150 nan 0.000 0.443 30 I N -0.213 120.207 120.570 -0.251 0.000 2.286 30 I HA -0.205 3.966 4.170 0.002 0.000 0.248 30 I C 2.297 178.395 176.117 -0.031 0.000 1.115 30 I CA 1.092 62.382 61.300 -0.016 0.000 1.392 30 I CB -0.345 37.725 38.000 0.115 0.000 1.065 30 I HN 0.295 nan 8.210 nan 0.000 0.418 31 E N 0.555 120.715 120.200 -0.067 0.000 2.110 31 E HA -0.157 4.195 4.350 0.002 0.000 0.193 31 E C 2.430 179.020 176.600 -0.017 0.000 0.988 31 E CA 1.080 57.467 56.400 -0.021 0.000 0.804 31 E CB -0.340 29.341 29.700 -0.031 0.000 0.745 31 E HN 0.348 nan 8.360 nan 0.000 0.458 32 V N 1.036 120.874 119.914 -0.126 0.000 2.307 32 V HA -0.232 3.889 4.120 0.002 0.000 0.245 32 V C 2.126 178.308 176.094 0.147 0.000 1.045 32 V CA 1.559 63.830 62.300 -0.049 0.000 1.024 32 V CB -0.628 31.073 31.823 -0.203 0.000 0.651 32 V HN 0.082 nan 8.190 nan 0.000 0.449 33 F N 0.930 120.962 119.950 0.137 0.000 2.095 33 F HA -0.146 4.381 4.527 0.002 0.000 0.298 33 F C 2.326 178.237 175.800 0.184 0.000 1.104 33 F CA 1.181 59.253 58.000 0.120 0.000 1.232 33 F CB -1.083 37.952 39.000 0.058 0.000 0.987 33 F HN 0.103 nan 8.300 nan 0.000 0.475 34 K N 0.344 120.934 120.400 0.315 0.000 2.281 34 K HA -0.177 4.145 4.320 0.002 0.000 0.203 34 K C 1.860 178.566 176.600 0.176 0.000 1.046 34 K CA 1.128 57.539 56.287 0.206 0.000 0.938 34 K CB -0.234 32.347 32.500 0.134 0.000 0.737 34 K HN 0.326 nan 8.250 nan 0.000 0.458 35 K N -0.076 120.441 120.400 0.195 0.000 2.155 35 K HA -0.065 4.256 4.320 0.002 0.000 0.203 35 K C 0.504 177.125 176.600 0.035 0.000 1.052 35 K CA 0.790 57.124 56.287 0.078 0.000 0.948 35 K CB -0.067 32.436 32.500 0.005 0.000 0.728 35 K HN 0.037 nan 8.250 nan 0.000 0.448 36 Y N 1.428 121.778 120.300 0.084 0.000 2.330 36 Y HA -0.044 4.507 4.550 0.002 0.000 0.341 36 Y C 0.795 176.731 175.900 0.060 0.000 1.278 36 Y CA -0.596 57.550 58.100 0.077 0.000 1.453 36 Y CB 0.242 38.764 38.460 0.104 0.000 1.342 36 Y HN -0.056 nan 8.280 nan 0.000 0.590 37 D N 1.961 122.478 120.400 0.195 0.000 2.688 37 D HA 0.237 4.879 4.640 0.002 0.000 0.228 37 D C -1.294 175.079 176.300 0.122 0.000 1.116 37 D CA 0.360 54.430 54.000 0.117 0.000 1.023 37 D CB -1.029 39.818 40.800 0.078 0.000 1.100 37 D HN 0.368 nan 8.370 nan 0.000 0.487 38 L N 0.980 122.280 121.223 0.129 0.000 2.371 38 L HA 0.460 4.801 4.340 0.002 0.000 0.262 38 L C 0.279 177.184 176.870 0.059 0.000 1.006 38 L CA -1.172 53.718 54.840 0.084 0.000 0.818 38 L CB 2.243 44.350 42.059 0.080 0.000 1.354 38 L HN -0.203 nan 8.230 nan 0.000 0.415 39 K N 1.573 121.989 120.400 0.027 0.000 2.276 39 K HA 0.486 4.807 4.320 0.002 0.000 0.285 39 K C -1.108 175.494 176.600 0.004 0.000 1.062 39 K CA -0.423 55.875 56.287 0.018 0.000 0.918 39 K CB 1.534 34.037 32.500 0.005 0.000 1.055 39 K HN 0.202 nan 8.250 nan 0.000 0.477 40 V N 3.735 123.661 119.914 0.019 0.000 2.409 40 V HA 0.204 4.326 4.120 0.002 0.000 0.291 40 V C -0.388 175.712 176.094 0.011 0.000 1.020 40 V CA -0.756 61.550 62.300 0.010 0.000 0.848 40 V CB 1.525 33.388 31.823 0.066 0.000 0.990 40 V HN 0.688 nan 8.190 nan 0.000 0.430 41 E N 2.781 122.974 120.200 -0.012 0.000 2.267 41 E HA 0.330 4.681 4.350 0.002 0.000 0.248 41 E C -0.520 176.080 176.600 -0.001 0.000 0.899 41 E CA -0.366 56.032 56.400 -0.002 0.000 0.764 41 E CB 1.967 31.661 29.700 -0.011 0.000 1.227 41 E HN 0.594 nan 8.360 nan 0.000 0.421 42 T N 3.034 117.604 114.554 0.026 0.000 2.869 42 T HA 0.293 4.645 4.350 0.002 0.000 0.295 42 T C 0.436 175.153 174.700 0.029 0.000 0.987 42 T CA -0.393 61.730 62.100 0.039 0.000 1.109 42 T CB 0.402 69.313 68.868 0.072 0.000 0.932 42 T HN 0.491 nan 8.240 nan 0.000 0.518 43 N N 0.658 119.374 118.700 0.027 0.000 2.966 43 N HA 0.626 5.368 4.740 0.002 0.000 0.314 43 N C 0.856 176.383 175.510 0.029 0.000 1.397 43 N CA -0.795 52.268 53.050 0.021 0.000 0.776 43 N CB 0.483 38.977 38.487 0.010 0.000 1.576 43 N HN 0.369 nan 8.380 nan 0.000 0.592 44 A N -0.932 121.902 122.820 0.024 0.000 2.168 44 A HA 0.067 4.388 4.320 0.002 0.000 0.215 44 A C 1.063 178.666 177.584 0.031 0.000 1.152 44 A CA 0.954 53.008 52.037 0.027 0.000 0.716 44 A CB -0.581 18.432 19.000 0.021 0.000 0.794 44 A HN 0.611 nan 8.150 nan 0.000 0.465 45 M N -1.755 117.862 119.600 0.029 0.000 2.300 45 M HA 0.276 4.757 4.480 0.002 0.000 0.313 45 M C 0.695 177.018 176.300 0.039 0.000 0.988 45 M CA 0.882 56.200 55.300 0.031 0.000 1.012 45 M CB 0.283 32.896 32.600 0.021 0.000 1.586 45 M HN 0.392 nan 8.290 nan 0.000 0.562 46 G N -0.092 108.733 108.800 0.041 0.000 2.321 46 G HA2 0.353 4.314 3.960 0.002 0.000 0.296 46 G HA3 0.353 4.314 3.960 0.002 0.000 0.296 46 G C -1.590 173.329 174.900 0.033 0.000 1.287 46 G CA -0.516 44.613 45.100 0.048 0.000 0.846 46 G HN -0.055 nan 8.290 nan 0.000 0.508 47 T N 0.296 114.849 114.554 -0.002 0.000 2.812 47 T HA 0.580 4.931 4.350 0.002 0.000 0.282 47 T C -0.306 174.300 174.700 -0.157 0.000 0.990 47 T CA -0.336 61.724 62.100 -0.067 0.000 0.960 47 T CB 1.761 70.573 68.868 -0.093 0.000 0.948 47 T HN 0.568 nan 8.240 nan 0.000 0.438 48 V N 5.171 125.015 119.914 -0.116 0.000 2.465 48 V HA 0.493 4.615 4.120 0.002 0.000 0.279 48 V C -0.130 175.874 176.094 -0.151 0.000 1.045 48 V CA -0.523 61.705 62.300 -0.121 0.000 0.938 48 V CB 0.929 32.709 31.823 -0.071 0.000 0.986 48 V HN 0.681 nan 8.190 nan 0.000 0.467 49 L N 4.306 125.427 121.223 -0.170 0.000 2.341 49 L HA 0.729 5.070 4.340 0.002 0.000 0.267 49 L C -0.349 176.462 176.870 -0.100 0.000 1.009 49 L CA -0.497 54.248 54.840 -0.159 0.000 0.819 49 L CB 2.241 44.157 42.059 -0.237 0.000 1.323 49 L HN 0.618 nan 8.230 nan 0.000 0.425 50 E N 0.819 120.981 120.200 -0.064 0.000 2.290 50 E HA 0.675 5.026 4.350 0.002 0.000 0.274 50 E C -0.817 175.771 176.600 -0.020 0.000 0.889 50 E CA -0.287 56.088 56.400 -0.041 0.000 0.760 50 E CB 2.561 32.244 29.700 -0.028 0.000 1.206 50 E HN 0.785 nan 8.360 nan 0.000 0.419 51 G N 3.364 112.154 108.800 -0.016 0.000 2.356 51 G HA2 -0.033 3.928 3.960 0.002 0.000 0.266 51 G HA3 -0.033 3.928 3.960 0.002 0.000 0.266 51 G C -1.383 173.518 174.900 0.003 0.000 1.312 51 G CA -0.563 44.539 45.100 0.004 0.000 0.922 51 G HN 0.600 nan 8.290 nan 0.000 0.480 52 D N -0.283 120.129 120.400 0.019 0.000 2.424 52 D HA 0.314 4.955 4.640 0.002 0.000 0.244 52 D C 1.753 178.059 176.300 0.010 0.000 1.134 52 D CA -0.231 53.781 54.000 0.019 0.000 0.881 52 D CB 1.158 41.980 40.800 0.037 0.000 1.191 52 D HN 0.461 nan 8.370 nan 0.000 0.445 53 L N 3.752 124.975 121.223 0.000 0.000 2.012 53 L HA -0.162 4.179 4.340 0.002 0.000 0.210 53 L C 1.364 178.236 176.870 0.003 0.000 1.073 53 L CA 1.926 56.760 54.840 -0.011 0.000 0.748 53 L CB -0.561 41.490 42.059 -0.014 0.000 0.891 53 L HN 0.555 nan 8.230 nan 0.000 0.431 54 D N -0.713 119.701 120.400 0.023 0.000 2.144 54 D HA -0.160 4.482 4.640 0.002 0.000 0.200 54 D C 2.083 178.423 176.300 0.066 0.000 0.978 54 D CA 0.899 54.925 54.000 0.043 0.000 0.833 54 D CB 0.022 40.850 40.800 0.048 0.000 0.961 54 D HN 0.443 nan 8.370 nan 0.000 0.470 55 E N 0.632 120.879 120.200 0.077 0.000 2.077 55 E HA -0.103 4.248 4.350 0.002 0.000 0.193 55 E C 2.432 179.039 176.600 0.013 0.000 0.989 55 E CA 0.328 56.807 56.400 0.132 0.000 0.800 55 E CB -0.118 29.674 29.700 0.152 0.000 0.746 55 E HN 0.396 nan 8.360 nan 0.000 0.452 56 I N 0.644 121.202 120.570 -0.021 0.000 2.252 56 I HA -0.258 3.913 4.170 0.002 0.000 0.245 56 I C 2.442 178.540 176.117 -0.031 0.000 1.102 56 I CA 0.658 61.913 61.300 -0.076 0.000 1.385 56 I CB -0.182 37.768 38.000 -0.083 0.000 1.064 56 I HN 0.061 nan 8.210 nan 0.000 0.414 57 L N 0.445 121.675 121.223 0.011 0.000 2.083 57 L HA -0.230 4.111 4.340 0.002 0.000 0.209 57 L C 2.551 179.492 176.870 0.119 0.000 1.083 57 L CA 1.510 56.400 54.840 0.082 0.000 0.752 57 L CB -0.521 41.574 42.059 0.061 0.000 0.899 57 L HN 0.188 nan 8.230 nan 0.000 0.433 58 K N -0.102 120.338 120.400 0.067 0.000 2.057 58 K HA -0.110 4.212 4.320 0.002 0.000 0.206 58 K C 2.257 178.838 176.600 -0.031 0.000 1.050 58 K CA 1.272 57.614 56.287 0.092 0.000 0.935 58 K CB -0.241 32.390 32.500 0.218 0.000 0.715 58 K HN 0.266 nan 8.250 nan 0.000 0.439 59 A N 1.257 123.842 122.820 -0.391 0.000 1.902 59 A HA -0.189 4.132 4.320 0.002 0.000 0.217 59 A C 1.986 179.598 177.584 0.047 0.000 1.181 59 A CA 1.212 52.886 52.037 -0.605 0.000 0.623 59 A CB -0.673 17.871 19.000 -0.760 0.000 0.818 59 A HN 0.343 nan 8.150 nan 0.000 0.443 60 F N 0.810 120.757 119.950 -0.005 0.000 2.102 60 F HA -0.152 4.375 4.527 0.001 0.000 0.298 60 F C 2.170 178.031 175.800 0.102 0.000 1.105 60 F CA 2.194 60.256 58.000 0.104 0.000 1.239 60 F CB -0.338 38.675 39.000 0.021 0.000 0.991 60 F HN 0.233 nan 8.300 nan 0.000 0.474 61 K N 0.258 120.647 120.400 -0.018 0.000 2.032 61 K HA -0.262 4.059 4.320 0.002 0.000 0.209 61 K C 2.275 178.847 176.600 -0.045 0.000 1.048 61 K CA 1.935 58.168 56.287 -0.089 0.000 0.927 61 K CB -0.436 32.083 32.500 0.032 0.000 0.712 61 K HN 0.458 nan 8.250 nan 0.000 0.441 62 E N -0.294 119.913 120.200 0.012 0.000 2.051 62 E HA -0.189 4.162 4.350 0.002 0.000 0.192 62 E C 1.852 178.423 176.600 -0.047 0.000 0.991 62 E CA 1.006 57.420 56.400 0.023 0.000 0.799 62 E CB -0.122 29.652 29.700 0.124 0.000 0.748 62 E HN 0.440 nan 8.360 nan 0.000 0.449 63 A N 0.537 123.306 122.820 -0.085 0.000 1.883 63 A HA -0.270 4.052 4.320 0.002 0.000 0.217 63 A C 1.971 179.474 177.584 -0.135 0.000 1.186 63 A CA 2.135 54.061 52.037 -0.185 0.000 0.624 63 A CB -1.042 17.792 19.000 -0.277 0.000 0.822 63 A HN 0.517 nan 8.150 nan 0.000 0.444 64 H N 0.114 119.027 119.070 -0.261 0.000 2.290 64 H HA -0.085 4.472 4.556 0.001 0.000 0.298 64 H C 2.254 177.476 175.328 -0.176 0.000 1.087 64 H CA 2.268 58.151 56.048 -0.276 0.000 1.291 64 H CB -0.265 29.200 29.762 -0.495 0.000 1.369 64 H HN 0.376 nan 8.280 nan 0.000 0.492 65 S N -0.662 114.915 115.700 -0.206 0.000 2.382 65 S HA -0.165 4.307 4.470 0.002 0.000 0.228 65 S C 2.120 176.618 174.600 -0.169 0.000 1.027 65 S CA 1.496 59.577 58.200 -0.199 0.000 0.991 65 S CB -0.357 62.808 63.200 -0.059 0.000 0.823 65 S HN 0.606 nan 8.310 nan 0.000 0.469 66 T N 2.023 116.502 114.554 -0.124 0.000 2.746 66 T HA -0.054 4.298 4.350 0.002 0.000 0.267 66 T C 1.940 176.589 174.700 -0.084 0.000 1.039 66 T CA 1.221 63.269 62.100 -0.086 0.000 1.142 66 T CB -0.416 68.409 68.868 -0.072 0.000 0.866 66 T HN 0.195 nan 8.240 nan 0.000 0.444 67 V N 1.495 121.339 119.914 -0.118 0.000 2.358 67 V HA -0.076 4.045 4.120 0.002 0.000 0.246 67 V C 2.375 178.365 176.094 -0.173 0.000 1.047 67 V CA 1.179 63.425 62.300 -0.090 0.000 1.035 67 V CB -0.643 31.114 31.823 -0.109 0.000 0.658 67 V HN 0.332 nan 8.190 nan 0.000 0.452 68 L N 1.133 122.193 121.223 -0.271 0.000 2.191 68 L HA -0.156 4.185 4.340 0.002 0.000 0.212 68 L C 2.046 178.820 176.870 -0.159 0.000 1.103 68 L CA 2.125 56.805 54.840 -0.268 0.000 0.769 68 L CB -1.051 40.783 42.059 -0.374 0.000 0.908 68 L HN 0.441 nan 8.230 nan 0.000 0.438 69 N N -0.450 118.180 118.700 -0.117 0.000 2.205 69 N HA -0.198 4.543 4.740 0.002 0.000 0.186 69 N C 1.214 176.704 175.510 -0.034 0.000 1.015 69 N CA 1.773 54.785 53.050 -0.063 0.000 0.862 69 N CB -0.087 38.374 38.487 -0.043 0.000 0.986 69 N HN 0.434 nan 8.380 nan 0.000 0.429 70 D N -0.636 119.757 120.400 -0.013 0.000 2.350 70 D HA 0.057 4.698 4.640 0.002 0.000 0.213 70 D C 0.457 176.747 176.300 -0.016 0.000 1.031 70 D CA 0.275 54.307 54.000 0.053 0.000 0.861 70 D CB 0.476 41.423 40.800 0.246 0.000 0.926 70 D HN 0.267 nan 8.370 nan 0.000 0.520 71 V N -2.570 117.268 119.914 -0.128 0.000 3.156 71 V HA 0.435 4.556 4.120 0.002 0.000 0.311 71 V C 0.217 176.236 176.094 -0.125 0.000 1.208 71 V CA -0.773 61.423 62.300 -0.173 0.000 1.063 71 V CB 2.364 33.981 31.823 -0.343 0.000 1.098 71 V HN -0.359 nan 8.190 nan 0.000 0.452 72 D N -0.043 120.292 120.400 -0.107 0.000 2.327 72 D HA 0.185 4.826 4.640 0.002 0.000 0.205 72 D C 0.673 176.928 176.300 -0.075 0.000 0.989 72 D CA 0.886 54.842 54.000 -0.075 0.000 0.873 72 D CB 0.691 41.460 40.800 -0.052 0.000 0.955 72 D HN 0.581 nan 8.370 nan 0.000 0.515 73 R N 0.062 120.505 120.500 -0.095 0.000 2.626 73 R HA 0.476 4.817 4.340 0.002 0.000 0.274 73 R C -2.073 174.173 176.300 -0.091 0.000 1.031 73 R CA -0.465 55.593 56.100 -0.071 0.000 0.898 73 R CB 2.054 32.329 30.300 -0.042 0.000 1.222 73 R HN -0.262 nan 8.270 nan 0.000 0.455 74 V N 3.547 123.432 119.914 -0.048 0.000 2.808 74 V HA 0.424 4.545 4.120 0.002 0.000 0.308 74 V C -0.929 175.226 176.094 0.101 0.000 1.099 74 V CA -0.840 61.445 62.300 -0.025 0.000 0.920 74 V CB 2.215 33.953 31.823 -0.141 0.000 1.014 74 V HN 0.513 nan 8.190 nan 0.000 0.425 75 V N 3.301 123.266 119.914 0.084 0.000 2.313 75 V HA 0.529 4.650 4.120 0.002 0.000 0.278 75 V C 0.046 176.220 176.094 0.133 0.000 1.017 75 V CA -0.107 62.252 62.300 0.098 0.000 0.823 75 V CB 1.595 33.454 31.823 0.059 0.000 1.010 75 V HN 0.920 nan 8.190 nan 0.000 0.443 76 S N 3.014 118.811 115.700 0.162 0.000 2.501 76 S HA 0.701 5.172 4.470 0.002 0.000 0.301 76 S C -0.212 174.576 174.600 0.313 0.000 1.096 76 S CA -0.589 57.757 58.200 0.244 0.000 1.063 76 S CB 1.867 65.176 63.200 0.182 0.000 1.042 76 S HN 0.670 nan 8.310 nan 0.000 0.494 77 S N 1.889 117.771 115.700 0.303 0.000 2.500 77 S HA 0.692 5.164 4.470 0.002 0.000 0.301 77 S C -1.302 173.252 174.600 -0.077 0.000 1.092 77 S CA -0.616 57.654 58.200 0.116 0.000 1.030 77 S CB 1.320 64.551 63.200 0.051 0.000 1.031 77 S HN 0.558 nan 8.310 nan 0.000 0.483 78 L N 3.198 124.201 121.223 -0.367 0.000 2.409 78 L HA 0.667 5.009 4.340 0.002 0.000 0.272 78 L C -0.928 175.744 176.870 -0.330 0.000 0.980 78 L CA -0.262 54.221 54.840 -0.594 0.000 0.826 78 L CB 1.436 42.730 42.059 -1.274 0.000 1.268 78 L HN 0.636 nan 8.230 nan 0.000 0.407 79 K N 6.425 126.681 120.400 -0.241 0.000 2.376 79 K HA 0.698 5.019 4.320 0.002 0.000 0.257 79 K C -1.351 175.156 176.600 -0.154 0.000 0.939 79 K CA -0.711 55.478 56.287 -0.162 0.000 0.809 79 K CB 1.360 33.793 32.500 -0.111 0.000 1.121 79 K HN 0.773 nan 8.250 nan 0.000 0.425 80 I N 0.207 120.699 120.570 -0.130 0.000 2.569 80 I HA 0.548 4.719 4.170 0.002 0.000 0.296 80 I C -1.271 174.799 176.117 -0.078 0.000 1.028 80 I CA -0.773 60.461 61.300 -0.109 0.000 1.082 80 I CB 2.037 39.972 38.000 -0.110 0.000 1.264 80 I HN 0.508 nan 8.210 nan 0.000 0.429 81 D N 4.640 125.000 120.400 -0.067 0.000 2.471 81 D HA 0.362 5.003 4.640 0.002 0.000 0.245 81 D C -1.192 175.082 176.300 -0.044 0.000 1.116 81 D CA -0.020 53.949 54.000 -0.051 0.000 0.853 81 D CB 1.556 42.327 40.800 -0.047 0.000 1.123 81 D HN 0.809 nan 8.370 nan 0.000 0.540 82 E N 3.520 123.698 120.200 -0.037 0.000 2.234 82 E HA 0.502 4.853 4.350 0.002 0.000 0.266 82 E C -0.796 175.790 176.600 -0.024 0.000 0.877 82 E CA -0.858 55.524 56.400 -0.031 0.000 0.758 82 E CB 1.408 31.089 29.700 -0.031 0.000 1.170 82 E HN 0.534 nan 8.360 nan 0.000 0.415 83 R N 2.583 123.071 120.500 -0.020 0.000 2.867 83 R HA 0.519 4.860 4.340 0.002 0.000 0.268 83 R C -0.295 175.996 176.300 -0.013 0.000 1.014 83 R CA -0.884 55.206 56.100 -0.017 0.000 0.946 83 R CB 1.397 31.688 30.300 -0.016 0.000 1.208 83 R HN 0.376 nan 8.270 nan 0.000 0.477 84 K N -0.133 120.260 120.400 -0.011 0.000 2.436 84 K HA 0.004 4.326 4.320 0.002 0.000 0.198 84 K C 0.697 177.292 176.600 -0.008 0.000 1.174 84 K CA 0.533 56.814 56.287 -0.009 0.000 0.951 84 K CB 0.396 32.891 32.500 -0.008 0.000 1.040 84 K HN 0.719 nan 8.250 nan 0.000 0.536 85 D N 1.735 122.130 120.400 -0.008 0.000 2.310 85 D HA -0.108 4.533 4.640 0.002 0.000 0.212 85 D C 0.207 176.503 176.300 -0.007 0.000 0.965 85 D CA 1.008 55.004 54.000 -0.007 0.000 0.879 85 D CB 0.262 41.057 40.800 -0.007 0.000 0.921 85 D HN 0.061 nan 8.370 nan 0.000 0.510 86 K N -0.567 119.829 120.400 -0.008 0.000 2.579 86 K HA 0.238 4.559 4.320 0.002 0.000 0.284 86 K C -0.980 175.615 176.600 -0.008 0.000 0.990 86 K CA -0.740 55.543 56.287 -0.007 0.000 0.880 86 K CB 2.079 34.574 32.500 -0.008 0.000 1.488 86 K HN -0.160 nan 8.250 nan 0.000 0.425 87 E N 1.671 121.866 120.200 -0.007 0.000 2.265 87 E HA 0.000 4.352 4.350 0.002 0.000 0.272 87 E C -0.815 175.779 176.600 -0.009 0.000 1.067 87 E CA 0.012 56.408 56.400 -0.007 0.000 0.900 87 E CB 0.460 30.156 29.700 -0.005 0.000 1.017 87 E HN 0.236 nan 8.360 nan 0.000 0.431 88 N N 2.881 121.574 118.700 -0.012 0.000 2.485 88 N HA 0.101 4.842 4.740 0.002 0.000 0.243 88 N C -1.252 174.249 175.510 -0.016 0.000 0.987 88 N CA -0.188 52.853 53.050 -0.015 0.000 0.940 88 N CB 0.792 39.267 38.487 -0.019 0.000 1.122 88 N HN 0.384 nan 8.380 nan 0.000 0.509 89 T N -0.021 114.524 114.554 -0.015 0.000 2.901 89 T HA 0.432 4.783 4.350 0.002 0.000 0.293 89 T C 1.501 176.191 174.700 -0.016 0.000 1.084 89 T CA -0.796 61.295 62.100 -0.014 0.000 1.008 89 T CB 0.656 69.518 68.868 -0.009 0.000 1.170 89 T HN 0.213 nan 8.240 nan 0.000 0.509 90 I N 0.569 121.129 120.570 -0.017 0.000 2.163 90 I HA -0.152 4.020 4.170 0.002 0.000 0.243 90 I C 2.571 178.680 176.117 -0.013 0.000 1.085 90 I CA 1.488 62.777 61.300 -0.018 0.000 1.347 90 I CB -0.394 37.595 38.000 -0.018 0.000 1.044 90 I HN 0.710 nan 8.210 nan 0.000 0.408 91 E N 0.712 120.907 120.200 -0.009 0.000 2.049 91 E HA -0.256 4.095 4.350 0.002 0.000 0.198 91 E C 2.228 178.823 176.600 -0.007 0.000 1.007 91 E CA 1.439 57.835 56.400 -0.007 0.000 0.809 91 E CB -0.215 29.482 29.700 -0.004 0.000 0.749 91 E HN 0.215 nan 8.360 nan 0.000 0.450 92 R N 0.713 121.208 120.500 -0.008 0.000 2.073 92 R HA -0.010 4.332 4.340 0.002 0.000 0.234 92 R C 2.125 178.419 176.300 -0.010 0.000 1.134 92 R CA 1.445 57.540 56.100 -0.008 0.000 0.952 92 R CB -0.254 30.041 30.300 -0.009 0.000 0.850 92 R HN 0.115 nan 8.270 nan 0.000 0.433 93 K N 0.150 120.542 120.400 -0.012 0.000 2.032 93 K HA -0.135 4.186 4.320 0.002 0.000 0.209 93 K C 2.087 178.680 176.600 -0.012 0.000 1.048 93 K CA 1.488 57.767 56.287 -0.014 0.000 0.927 93 K CB -0.342 32.147 32.500 -0.018 0.000 0.712 93 K HN 0.145 nan 8.250 nan 0.000 0.441 94 L N 1.126 122.343 121.223 -0.011 0.000 2.046 94 L HA -0.205 4.137 4.340 0.002 0.000 0.208 94 L C 2.684 179.550 176.870 -0.007 0.000 1.077 94 L CA 1.362 56.197 54.840 -0.009 0.000 0.747 94 L CB -0.409 41.645 42.059 -0.008 0.000 0.896 94 L HN 0.204 nan 8.230 nan 0.000 0.432 95 K N 0.450 120.846 120.400 -0.006 0.000 2.097 95 K HA -0.157 4.164 4.320 0.002 0.000 0.205 95 K C 2.137 178.734 176.600 -0.006 0.000 1.050 95 K CA 1.214 57.498 56.287 -0.005 0.000 0.938 95 K CB -0.082 32.415 32.500 -0.005 0.000 0.718 95 K HN 0.243 nan 8.250 nan 0.000 0.442 96 A N 1.760 124.576 122.820 -0.007 0.000 1.978 96 A HA -0.113 4.208 4.320 0.002 0.000 0.220 96 A C 1.982 179.562 177.584 -0.007 0.000 1.170 96 A CA 1.601 53.634 52.037 -0.007 0.000 0.636 96 A CB -0.731 18.264 19.000 -0.008 0.000 0.810 96 A HN 0.585 nan 8.150 nan 0.000 0.448 97 I N -5.107 115.458 120.570 -0.007 0.000 3.793 97 I HA 0.455 4.626 4.170 0.002 0.000 0.315 97 I C 1.254 177.367 176.117 -0.005 0.000 1.275 97 I CA 0.736 62.032 61.300 -0.007 0.000 1.214 97 I CB -0.038 37.957 38.000 -0.008 0.000 1.018 97 I HN 0.341 nan 8.210 nan 0.000 0.439 98 G N 0.763 109.560 108.800 -0.005 0.000 2.231 98 G HA2 -0.188 3.773 3.960 0.002 0.000 0.206 98 G HA3 -0.188 3.773 3.960 0.002 0.000 0.206 98 G C -0.020 174.878 174.900 -0.003 0.000 0.996 98 G CA -0.411 44.687 45.100 -0.004 0.000 0.645 98 G HN 0.380 nan 8.290 nan 0.000 0.498 99 E N 0.906 121.104 120.200 -0.004 0.000 2.442 99 E HA 0.419 4.770 4.350 0.002 0.000 0.262 99 E C 0.914 177.512 176.600 -0.002 0.000 1.004 99 E CA 0.416 56.814 56.400 -0.003 0.000 0.928 99 E CB 0.874 30.572 29.700 -0.004 0.000 0.937 99 E HN 0.558 nan 8.360 nan 0.000 0.446 100 L N 0.000 121.222 121.223 -0.002 0.000 2.949 100 L HA 0.000 4.341 4.340 0.002 0.000 0.249 100 L CA 0.000 54.839 54.840 -0.001 0.000 0.813 100 L CB 0.000 42.059 42.059 -0.001 0.000 0.961 100 L HN 0.000 nan 8.230 nan 0.000 0.502