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 2wt8_1_B DATA FIRST_RESID 0 DATA SEQUENCE AXAAPILKDV VAYVEVWSSN GTENYSKTFT TQLVDXGAKV SKTFNKQVTH DATA SEQUENCE VIFKDGYQST WDKAQKRGVK LVSVLWVEKC RTAGAHIDES LFPAAN 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.586 177.584 0.003 0.000 1.274 0 A CA 0.000 52.037 52.037 0.000 0.000 0.836 0 A CB 0.000 19.000 19.000 0.000 0.000 0.831 3 A N 0.831 123.660 122.820 0.015 0.000 2.366 3 A HA 0.665 4.985 4.320 0.000 0.000 0.250 3 A C -2.124 175.468 177.584 0.012 0.000 1.099 3 A CA -0.727 51.319 52.037 0.016 0.000 0.794 3 A CB -1.088 17.928 19.000 0.026 0.000 1.056 3 A HN 0.643 nan 8.150 nan 0.000 0.499 4 P HA 0.062 nan 4.420 nan 0.000 0.264 4 P C 0.636 177.935 177.300 -0.002 0.000 1.183 4 P CA 0.160 63.256 63.100 -0.006 0.000 0.763 4 P CB 0.204 31.900 31.700 -0.007 0.000 0.807 5 I N 1.828 122.380 120.570 -0.030 0.000 2.151 5 I HA -0.227 3.944 4.170 0.000 0.000 0.243 5 I C 1.414 177.501 176.117 -0.050 0.000 1.080 5 I CA 1.606 62.882 61.300 -0.041 0.000 1.339 5 I CB -0.262 37.674 38.000 -0.107 0.000 1.039 5 I HN 0.343 nan 8.210 nan 0.000 0.409 6 L N 0.922 122.084 121.223 -0.101 0.000 3.062 6 L HA 0.192 4.532 4.340 0.000 0.000 0.255 6 L C 0.580 177.434 176.870 -0.027 0.000 1.274 6 L CA -0.294 54.461 54.840 -0.141 0.000 1.047 6 L CB -0.166 41.755 42.059 -0.230 0.000 1.402 6 L HN 0.100 nan 8.230 nan 0.000 0.550 7 K N 1.338 121.758 120.400 0.032 0.000 2.524 7 K HA -0.111 4.210 4.320 0.000 0.000 0.279 7 K C 0.098 176.745 176.600 0.078 0.000 0.993 7 K CA 0.671 56.986 56.287 0.047 0.000 1.030 7 K CB 0.389 32.922 32.500 0.055 0.000 0.891 7 K HN 0.232 nan 8.250 nan 0.000 0.488 8 D N 0.419 120.856 120.400 0.062 0.000 2.946 8 D HA -0.160 4.480 4.640 0.000 0.000 0.202 8 D C -0.426 175.932 176.300 0.096 0.000 1.068 8 D CA 0.797 54.845 54.000 0.080 0.000 1.011 8 D CB -1.220 39.637 40.800 0.094 0.000 1.105 8 D HN 0.251 nan 8.370 nan 0.000 0.425 9 V N 1.300 121.245 119.914 0.052 0.000 2.530 9 V HA 0.277 4.397 4.120 0.000 0.000 0.282 9 V C 0.796 176.907 176.094 0.029 0.000 1.048 9 V CA -0.292 62.002 62.300 -0.010 0.000 0.997 9 V CB 1.892 33.591 31.823 -0.207 0.000 0.987 9 V HN -0.049 nan 8.190 nan 0.000 0.477 10 V N 5.267 125.236 119.914 0.093 0.000 2.326 10 V HA 0.676 4.797 4.120 0.000 0.000 0.281 10 V C 0.368 176.530 176.094 0.113 0.000 1.015 10 V CA -0.469 61.886 62.300 0.092 0.000 0.823 10 V CB 1.304 33.189 31.823 0.102 0.000 1.009 10 V HN 0.966 nan 8.190 nan 0.000 0.436 11 A N 4.646 127.519 122.820 0.089 0.000 2.312 11 A HA 0.813 5.133 4.320 0.000 0.000 0.328 11 A C -1.298 176.360 177.584 0.123 0.000 1.158 11 A CA -0.485 51.612 52.037 0.100 0.000 0.821 11 A CB 0.995 20.043 19.000 0.079 0.000 1.170 11 A HN 0.842 nan 8.150 nan 0.000 0.490 12 Y N 1.895 122.158 120.300 -0.063 0.000 2.364 12 Y HA 0.564 5.114 4.550 0.000 0.000 0.340 12 Y C -1.043 174.832 175.900 -0.041 0.000 0.975 12 Y CA -0.872 57.179 58.100 -0.081 0.000 1.089 12 Y CB 1.756 40.067 38.460 -0.249 0.000 1.192 12 Y HN 0.447 nan 8.280 nan 0.000 0.454 13 V N 6.299 125.870 119.914 -0.572 0.000 2.417 13 V HA 0.393 4.513 4.120 0.000 0.000 0.291 13 V C -0.749 175.044 176.094 -0.502 0.000 1.024 13 V CA -0.807 61.272 62.300 -0.368 0.000 0.861 13 V CB 1.516 33.249 31.823 -0.151 0.000 0.985 13 V HN 0.803 nan 8.190 nan 0.000 0.436 14 E N 3.780 123.825 120.200 -0.257 0.000 2.580 14 E HA 0.538 4.889 4.350 0.000 0.000 0.248 14 E C -1.869 174.684 176.600 -0.078 0.000 1.018 14 E CA -0.174 56.171 56.400 -0.092 0.000 0.775 14 E CB 1.712 31.488 29.700 0.126 0.000 1.378 14 E HN 0.504 nan 8.360 nan 0.000 0.401 15 V N 4.376 124.208 119.914 -0.137 0.000 2.443 15 V HA 0.508 4.628 4.120 0.000 0.000 0.293 15 V C -0.973 175.018 176.094 -0.171 0.000 1.021 15 V CA -0.576 61.660 62.300 -0.107 0.000 0.848 15 V CB 0.791 32.561 31.823 -0.088 0.000 0.998 15 V HN 0.544 nan 8.190 nan 0.000 0.424 16 W N 1.848 123.095 121.300 -0.088 0.000 2.882 16 W HA 0.648 5.308 4.660 0.000 0.000 0.345 16 W C 0.557 177.073 176.519 -0.004 0.000 1.125 16 W CA -0.609 56.672 57.345 -0.107 0.000 1.167 16 W CB 1.866 31.211 29.460 -0.191 0.000 1.431 16 W HN 0.597 nan 8.180 nan 0.000 0.543 17 S N -0.080 115.762 115.700 0.237 0.000 2.584 17 S HA 0.088 4.558 4.470 0.000 0.000 0.270 17 S C 0.855 175.543 174.600 0.147 0.000 1.346 17 S CA -0.040 58.302 58.200 0.237 0.000 1.018 17 S CB 1.262 64.581 63.200 0.198 0.000 0.899 17 S HN 0.436 nan 8.310 nan 0.000 0.542 18 S N 2.026 117.788 115.700 0.104 0.000 2.383 18 S HA -0.153 4.317 4.470 0.000 0.000 0.229 18 S C 1.769 176.377 174.600 0.012 0.000 1.030 18 S CA 1.579 59.806 58.200 0.045 0.000 1.002 18 S CB -0.730 62.494 63.200 0.040 0.000 0.829 18 S HN 0.969 nan 8.310 nan 0.000 0.467 19 N N 0.625 119.341 118.700 0.027 0.000 2.461 19 N HA 0.159 4.899 4.740 0.000 0.000 0.188 19 N C 1.011 176.509 175.510 -0.021 0.000 1.134 19 N CA 0.947 53.998 53.050 0.000 0.000 0.878 19 N CB -0.460 38.035 38.487 0.013 0.000 0.972 19 N HN 0.365 nan 8.380 nan 0.000 0.456 20 G N -0.816 107.982 108.800 -0.003 0.000 2.157 20 G HA2 -0.341 3.619 3.960 0.000 0.000 0.248 20 G HA3 -0.341 3.619 3.960 0.000 0.000 0.248 20 G C 0.940 175.888 174.900 0.080 0.000 0.979 20 G CA 0.898 45.967 45.100 -0.053 0.000 0.650 20 G HN 0.649 nan 8.290 nan 0.000 0.529 21 T N -2.324 112.294 114.554 0.107 0.000 3.035 21 T HA 0.334 4.684 4.350 0.000 0.000 0.259 21 T C 0.566 175.338 174.700 0.120 0.000 1.078 21 T CA 1.225 63.391 62.100 0.111 0.000 1.132 21 T CB 0.389 69.289 68.868 0.053 0.000 0.900 21 T HN 0.334 nan 8.240 nan 0.000 0.480 22 E N 2.383 122.603 120.200 0.035 0.000 2.176 22 E HA 0.418 4.768 4.350 0.000 0.000 0.267 22 E C -1.269 174.913 176.600 -0.696 0.000 0.893 22 E CA -0.697 55.496 56.400 -0.345 0.000 0.761 22 E CB 1.475 30.844 29.700 -0.552 0.000 1.133 22 E HN 0.189 nan 8.360 nan 0.000 0.409 23 N N 2.368 120.488 118.700 -0.966 0.000 2.444 23 N HA 0.128 4.868 4.740 0.000 0.000 0.262 23 N C -0.914 174.069 175.510 -0.877 0.000 0.974 23 N CA -0.226 51.983 53.050 -1.403 0.000 0.933 23 N CB 0.303 37.894 38.487 -1.494 0.000 1.137 23 N HN 0.432 nan 8.380 nan 0.000 0.498 24 Y N 1.140 121.194 120.300 -0.410 0.000 2.607 24 Y HA 0.191 4.741 4.550 0.000 0.000 0.266 24 Y C 1.744 177.602 175.900 -0.070 0.000 1.178 24 Y CA -0.392 57.615 58.100 -0.155 0.000 1.226 24 Y CB 0.558 39.029 38.460 0.018 0.000 1.144 24 Y HN 0.468 nan 8.280 nan 0.000 0.528 25 S N 0.346 115.969 115.700 -0.129 0.000 2.442 25 S HA -0.190 4.280 4.470 0.000 0.000 0.236 25 S C 2.049 176.649 174.600 -0.000 0.000 1.007 25 S CA 1.170 59.326 58.200 -0.074 0.000 0.965 25 S CB -0.003 63.074 63.200 -0.206 0.000 0.773 25 S HN 0.493 nan 8.310 nan 0.000 0.504 26 K N 0.889 121.271 120.400 -0.029 0.000 2.167 26 K HA -0.027 4.294 4.320 0.000 0.000 0.203 26 K C 2.259 178.836 176.600 -0.038 0.000 1.052 26 K CA 1.327 57.596 56.287 -0.030 0.000 0.956 26 K CB -0.297 32.173 32.500 -0.049 0.000 0.735 26 K HN 0.257 nan 8.250 nan 0.000 0.451 27 T N -0.429 114.081 114.554 -0.074 0.000 2.904 27 T HA -0.052 4.298 4.350 0.000 0.000 0.267 27 T C 1.358 175.873 174.700 -0.308 0.000 1.059 27 T CA 0.972 62.939 62.100 -0.221 0.000 1.137 27 T CB -0.201 68.461 68.868 -0.345 0.000 0.879 27 T HN 0.216 nan 8.240 nan 0.000 0.467 28 F N 1.401 121.322 119.950 -0.049 0.000 2.367 28 F HA 0.103 4.630 4.527 0.000 0.000 0.298 28 F C 2.763 178.535 175.800 -0.046 0.000 1.094 28 F CA 0.840 58.811 58.000 -0.048 0.000 1.409 28 F CB -0.954 38.026 39.000 -0.034 0.000 1.064 28 F HN 0.117 nan 8.300 nan 0.000 0.528 29 T N -0.624 113.991 114.554 0.102 0.000 2.635 29 T HA -0.221 4.129 4.350 0.000 0.000 0.267 29 T C 2.041 176.744 174.700 0.006 0.000 1.040 29 T CA 2.268 64.392 62.100 0.041 0.000 1.156 29 T CB -0.671 68.205 68.868 0.013 0.000 0.863 29 T HN 0.246 nan 8.240 nan 0.000 0.430 30 T N 2.438 116.975 114.554 -0.028 0.000 2.720 30 T HA -0.160 4.191 4.350 0.000 0.000 0.268 30 T C 2.145 176.810 174.700 -0.058 0.000 1.037 30 T CA 1.321 63.391 62.100 -0.051 0.000 1.144 30 T CB -0.351 68.470 68.868 -0.078 0.000 0.864 30 T HN 0.539 nan 8.240 nan 0.000 0.444 31 Q N 0.419 120.178 119.800 -0.069 0.000 2.079 31 Q HA 0.039 4.379 4.340 0.000 0.000 0.200 31 Q C 2.425 178.389 176.000 -0.061 0.000 0.974 31 Q CA 1.021 56.779 55.803 -0.075 0.000 0.840 31 Q CB -0.424 28.266 28.738 -0.080 0.000 0.898 31 Q HN 0.465 nan 8.270 nan 0.000 0.430 32 L N -0.045 121.163 121.223 -0.026 0.000 2.046 32 L HA -0.171 4.169 4.340 0.000 0.000 0.208 32 L C 2.359 179.200 176.870 -0.048 0.000 1.077 32 L CA 0.738 55.555 54.840 -0.038 0.000 0.747 32 L CB -0.471 41.596 42.059 0.013 0.000 0.896 32 L HN 0.074 nan 8.230 nan 0.000 0.432 33 V N -0.920 118.975 119.914 -0.031 0.000 2.407 33 V HA -0.228 3.892 4.120 0.000 0.000 0.248 33 V C 1.124 177.193 176.094 -0.041 0.000 1.055 33 V CA 1.149 63.432 62.300 -0.029 0.000 1.049 33 V CB -0.531 31.281 31.823 -0.019 0.000 0.662 33 V HN 0.377 nan 8.190 nan 0.000 0.455 37 A N 0.565 123.359 122.820 -0.044 0.000 2.332 37 A HA 0.744 5.064 4.320 0.000 0.000 0.258 37 A C 0.177 177.758 177.584 -0.006 0.000 1.087 37 A CA 0.103 52.121 52.037 -0.031 0.000 0.802 37 A CB 0.557 19.528 19.000 -0.048 0.000 1.042 37 A HN 0.217 nan 8.150 nan 0.000 0.489 38 K N -0.023 120.385 120.400 0.012 0.000 2.123 38 K HA 0.596 4.916 4.320 0.000 0.000 0.259 38 K C -1.299 175.324 176.600 0.039 0.000 0.960 38 K CA -0.465 55.838 56.287 0.026 0.000 0.872 38 K CB 1.976 34.498 32.500 0.036 0.000 1.079 38 K HN 0.359 nan 8.250 nan 0.000 0.440 39 V N 1.464 121.405 119.914 0.044 0.000 2.487 39 V HA 0.258 4.379 4.120 0.000 0.000 0.298 39 V C -0.458 175.685 176.094 0.082 0.000 1.028 39 V CA -0.755 61.581 62.300 0.060 0.000 0.860 39 V CB 1.677 33.526 31.823 0.043 0.000 0.991 39 V HN 0.776 nan 8.190 nan 0.000 0.427 40 S N 3.489 119.264 115.700 0.124 0.000 2.508 40 S HA 0.363 4.834 4.470 0.000 0.000 0.284 40 S C 1.007 175.736 174.600 0.215 0.000 1.192 40 S CA -0.675 57.619 58.200 0.155 0.000 1.070 40 S CB 1.078 64.379 63.200 0.169 0.000 1.004 40 S HN 0.660 nan 8.310 nan 0.000 0.493 41 K N 1.857 122.362 120.400 0.174 0.000 2.217 41 K HA 0.022 4.342 4.320 0.000 0.000 0.202 41 K C 1.065 177.845 176.600 0.301 0.000 1.051 41 K CA 0.848 57.249 56.287 0.191 0.000 0.952 41 K CB -0.418 32.156 32.500 0.123 0.000 0.736 41 K HN 0.858 nan 8.250 nan 0.000 0.453 42 T N -3.006 111.701 114.554 0.254 0.000 2.916 42 T HA 0.352 4.702 4.350 0.000 0.000 0.292 42 T C -0.506 174.185 174.700 -0.014 0.000 1.064 42 T CA -0.828 61.367 62.100 0.158 0.000 1.011 42 T CB 1.311 70.229 68.868 0.083 0.000 1.152 42 T HN -0.087 nan 8.240 nan 0.000 0.510 43 F N 4.475 124.069 119.950 -0.594 0.000 2.567 43 F HA 0.362 4.889 4.527 0.000 0.000 0.352 43 F C 0.199 175.850 175.800 -0.249 0.000 1.229 43 F CA -2.012 55.610 58.000 -0.630 0.000 1.228 43 F CB -1.397 37.094 39.000 -0.849 0.000 1.568 43 F HN 0.755 nan 8.300 nan 0.000 0.634 44 N N 2.634 121.441 118.700 0.179 0.000 2.643 44 N HA 0.234 4.974 4.740 0.000 0.000 0.305 44 N C 0.572 176.142 175.510 0.101 0.000 1.283 44 N CA -0.572 52.524 53.050 0.077 0.000 0.946 44 N CB 0.442 38.963 38.487 0.057 0.000 1.149 44 N HN 0.228 nan 8.380 nan 0.000 0.600 45 K N -0.974 119.450 120.400 0.041 0.000 2.365 45 K HA 0.005 4.325 4.320 0.000 0.000 0.199 45 K C 1.046 177.688 176.600 0.069 0.000 1.045 45 K CA 0.718 57.027 56.287 0.035 0.000 0.962 45 K CB 0.003 32.506 32.500 0.005 0.000 0.759 45 K HN 0.481 nan 8.250 nan 0.000 0.469 46 Q N 0.492 120.342 119.800 0.082 0.000 2.378 46 Q HA 0.020 4.360 4.340 0.000 0.000 0.205 46 Q C 0.638 176.704 176.000 0.110 0.000 0.954 46 Q CA 0.380 56.233 55.803 0.084 0.000 0.901 46 Q CB -0.097 28.686 28.738 0.075 0.000 0.981 46 Q HN 0.060 nan 8.270 nan 0.000 0.483 47 V N 2.788 122.791 119.914 0.149 0.000 2.585 47 V HA -0.044 4.076 4.120 0.000 0.000 0.296 47 V C 1.618 177.794 176.094 0.136 0.000 1.035 47 V CA 1.210 63.600 62.300 0.149 0.000 1.084 47 V CB 0.987 32.900 31.823 0.150 0.000 0.953 47 V HN 0.422 nan 8.190 nan 0.000 0.483 48 T N 0.815 115.455 114.554 0.144 0.000 2.990 48 T HA 0.198 4.548 4.350 0.000 0.000 0.249 48 T C 0.377 175.081 174.700 0.006 0.000 1.039 48 T CA 0.188 62.367 62.100 0.132 0.000 1.036 48 T CB 0.082 69.108 68.868 0.263 0.000 0.994 48 T HN 0.654 nan 8.240 nan 0.000 0.489 49 H N -0.296 118.740 119.070 -0.057 0.000 2.771 49 H HA 0.719 5.276 4.556 0.000 0.000 0.361 49 H C -1.468 173.775 175.328 -0.141 0.000 1.108 49 H CA -0.672 55.300 56.048 -0.127 0.000 1.201 49 H CB 2.249 31.935 29.762 -0.128 0.000 1.681 49 H HN 0.032 nan 8.280 nan 0.000 0.534 50 V N 4.231 124.095 119.914 -0.085 0.000 2.444 50 V HA 0.281 4.401 4.120 0.000 0.000 0.294 50 V C -0.406 175.695 176.094 0.012 0.000 1.022 50 V CA -0.658 61.606 62.300 -0.059 0.000 0.850 50 V CB 1.267 33.016 31.823 -0.124 0.000 0.992 50 V HN 0.544 nan 8.190 nan 0.000 0.426 51 I N 5.975 126.567 120.570 0.037 0.000 2.301 51 I HA 0.385 4.555 4.170 0.000 0.000 0.292 51 I C -0.516 175.659 176.117 0.097 0.000 1.046 51 I CA 0.139 61.464 61.300 0.040 0.000 1.282 51 I CB 0.575 38.568 38.000 -0.012 0.000 1.409 51 I HN 0.508 nan 8.210 nan 0.000 0.484 52 F N 7.438 127.393 119.950 0.008 0.000 2.518 52 F HA 0.604 5.131 4.527 0.000 0.000 0.323 52 F C -0.437 175.429 175.800 0.110 0.000 1.129 52 F CA -0.631 57.433 58.000 0.107 0.000 0.920 52 F CB 1.060 40.197 39.000 0.228 0.000 1.160 52 F HN 0.325 nan 8.300 nan 0.000 0.440 53 K N 5.661 125.864 120.400 -0.328 0.000 2.601 53 K HA 0.221 4.541 4.320 0.000 0.000 0.249 53 K C -0.995 175.386 176.600 -0.365 0.000 0.966 53 K CA -0.428 55.736 56.287 -0.204 0.000 0.827 53 K CB 0.996 33.466 32.500 -0.051 0.000 1.178 53 K HN 0.763 nan 8.250 nan 0.000 0.437 54 D N 2.156 122.358 120.400 -0.330 0.000 2.751 54 D HA -0.169 4.471 4.640 0.000 0.000 0.233 54 D C 0.219 176.271 176.300 -0.413 0.000 1.149 54 D CA 1.502 55.361 54.000 -0.235 0.000 0.682 54 D CB -0.670 40.087 40.800 -0.072 0.000 1.068 54 D HN 0.817 nan 8.370 nan 0.000 0.429 55 G N -1.265 107.021 108.800 -0.857 0.000 2.574 55 G HA2 0.432 4.392 3.960 0.000 0.000 0.248 55 G HA3 0.432 4.392 3.960 0.000 0.000 0.248 55 G C -0.364 174.442 174.900 -0.157 0.000 1.422 55 G CA -0.614 44.155 45.100 -0.552 0.000 1.051 55 G HN 0.123 nan 8.290 nan 0.000 0.560 56 Y N -0.401 120.033 120.300 0.223 0.000 2.319 56 Y HA 0.236 4.786 4.550 0.000 0.000 0.328 56 Y C 1.739 177.864 175.900 0.375 0.000 1.133 56 Y CA -0.061 58.173 58.100 0.222 0.000 1.265 56 Y CB 1.827 40.397 38.460 0.183 0.000 1.218 56 Y HN 0.553 nan 8.280 nan 0.000 0.508 57 Q N 1.545 121.568 119.800 0.372 0.000 2.181 57 Q HA -0.202 4.138 4.340 0.000 0.000 0.205 57 Q C 2.052 178.243 176.000 0.319 0.000 0.980 57 Q CA 2.257 58.235 55.803 0.292 0.000 0.862 57 Q CB -0.145 28.685 28.738 0.154 0.000 0.905 57 Q HN 0.829 nan 8.270 nan 0.000 0.429 58 S N -1.939 113.940 115.700 0.298 0.000 2.382 58 S HA -0.148 4.323 4.470 0.000 0.000 0.228 58 S C 1.981 176.736 174.600 0.259 0.000 1.027 58 S CA 1.440 59.767 58.200 0.211 0.000 0.991 58 S CB -0.798 62.478 63.200 0.128 0.000 0.823 58 S HN 0.400 nan 8.310 nan 0.000 0.469 59 T N 1.123 115.931 114.554 0.424 0.000 2.737 59 T HA -0.069 4.281 4.350 0.000 0.000 0.265 59 T C 1.329 176.299 174.700 0.450 0.000 1.038 59 T CA 1.134 63.565 62.100 0.551 0.000 1.144 59 T CB -0.507 68.816 68.868 0.758 0.000 0.866 59 T HN 0.613 nan 8.240 nan 0.000 0.434 60 W N 2.457 123.836 121.300 0.132 0.000 2.335 60 W HA -0.175 4.486 4.660 0.000 0.000 0.311 60 W C 1.469 177.970 176.519 -0.031 0.000 1.213 60 W CA 1.593 58.845 57.345 -0.154 0.000 1.274 60 W CB -0.364 28.912 29.460 -0.306 0.000 1.148 60 W HN 0.268 nan 8.180 nan 0.000 0.498 61 D N 0.042 120.589 120.400 0.245 0.000 2.144 61 D HA -0.201 4.439 4.640 0.000 0.000 0.199 61 D C 1.994 178.297 176.300 0.004 0.000 0.984 61 D CA 1.728 55.800 54.000 0.121 0.000 0.834 61 D CB -0.483 40.395 40.800 0.129 0.000 0.955 61 D HN 0.230 nan 8.370 nan 0.000 0.465 62 K N 0.623 121.027 120.400 0.007 0.000 2.057 62 K HA -0.058 4.262 4.320 0.000 0.000 0.206 62 K C 2.008 178.571 176.600 -0.061 0.000 1.050 62 K CA 1.135 57.343 56.287 -0.132 0.000 0.935 62 K CB 0.001 32.274 32.500 -0.379 0.000 0.715 62 K HN 0.015 nan 8.250 nan 0.000 0.439 63 A N 1.186 124.086 122.820 0.134 0.000 1.877 63 A HA -0.196 4.125 4.320 0.000 0.000 0.216 63 A C 2.083 179.594 177.584 -0.123 0.000 1.186 63 A CA 1.371 53.472 52.037 0.107 0.000 0.620 63 A CB -0.526 18.431 19.000 -0.072 0.000 0.822 63 A HN 0.374 nan 8.150 nan 0.000 0.443 64 Q N -0.285 119.370 119.800 -0.242 0.000 2.096 64 Q HA -0.210 4.131 4.340 0.000 0.000 0.204 64 Q C 2.101 178.031 176.000 -0.118 0.000 0.982 64 Q CA 1.901 57.574 55.803 -0.217 0.000 0.850 64 Q CB -0.424 28.191 28.738 -0.205 0.000 0.901 64 Q HN 0.825 nan 8.270 nan 0.000 0.422 65 K N 0.869 121.214 120.400 -0.091 0.000 2.057 65 K HA -0.105 4.215 4.320 0.000 0.000 0.207 65 K C 1.808 178.365 176.600 -0.072 0.000 1.049 65 K CA 1.008 57.251 56.287 -0.074 0.000 0.931 65 K CB 0.097 32.551 32.500 -0.077 0.000 0.714 65 K HN 0.035 nan 8.250 nan 0.000 0.440 66 R N -0.790 119.667 120.500 -0.071 0.000 2.310 66 R HA 0.060 4.400 4.340 0.000 0.000 0.202 66 R C 0.765 177.041 176.300 -0.041 0.000 0.933 66 R CA 0.554 56.624 56.100 -0.050 0.000 1.054 66 R CB 0.359 30.637 30.300 -0.036 0.000 0.985 66 R HN 0.491 nan 8.270 nan 0.000 0.489 67 G N 1.396 110.157 108.800 -0.066 0.000 2.198 67 G HA2 -0.256 3.704 3.960 0.000 0.000 0.260 67 G HA3 -0.256 3.704 3.960 0.000 0.000 0.260 67 G C 0.174 175.015 174.900 -0.097 0.000 1.025 67 G CA 0.120 45.170 45.100 -0.083 0.000 0.769 67 G HN 0.154 nan 8.290 nan 0.000 0.507 68 V N 0.485 120.350 119.914 -0.082 0.000 2.686 68 V HA 0.226 4.347 4.120 0.000 0.000 0.295 68 V C 1.143 177.102 176.094 -0.225 0.000 1.055 68 V CA -0.123 62.114 62.300 -0.104 0.000 1.050 68 V CB 1.321 33.163 31.823 0.032 0.000 0.984 68 V HN 0.361 nan 8.190 nan 0.000 0.482 69 K N 5.116 125.308 120.400 -0.346 0.000 2.379 69 K HA 0.345 4.665 4.320 0.000 0.000 0.284 69 K C -0.783 175.594 176.600 -0.371 0.000 1.044 69 K CA -0.034 56.001 56.287 -0.420 0.000 0.974 69 K CB 0.433 32.533 32.500 -0.666 0.000 0.962 69 K HN 0.458 nan 8.250 nan 0.000 0.474 70 L N 4.581 125.602 121.223 -0.336 0.000 2.276 70 L HA 0.306 4.646 4.340 0.000 0.000 0.286 70 L C -0.330 176.425 176.870 -0.191 0.000 1.024 70 L CA -0.849 53.814 54.840 -0.295 0.000 0.826 70 L CB 1.243 42.993 42.059 -0.516 0.000 1.211 70 L HN 0.385 nan 8.230 nan 0.000 0.422 71 V N 0.270 120.106 119.914 -0.130 0.000 3.001 71 V HA 0.745 4.866 4.120 0.000 0.000 0.314 71 V C 0.173 176.319 176.094 0.086 0.000 1.099 71 V CA -0.747 61.506 62.300 -0.078 0.000 0.989 71 V CB 1.754 33.361 31.823 -0.361 0.000 1.040 71 V HN 0.715 nan 8.190 nan 0.000 0.434 72 S N 1.392 117.197 115.700 0.175 0.000 2.645 72 S HA 0.349 4.819 4.470 0.000 0.000 0.266 72 S C 1.285 175.945 174.600 0.100 0.000 1.258 72 S CA -0.002 58.303 58.200 0.174 0.000 0.990 72 S CB 1.277 64.615 63.200 0.230 0.000 0.967 72 S HN 2.050 nan 8.310 nan 0.000 0.556 73 V N -0.269 119.619 119.914 -0.042 0.000 2.594 73 V HA -0.095 4.025 4.120 0.000 0.000 0.253 73 V C 2.073 178.152 176.094 -0.025 0.000 1.069 73 V CA 1.420 63.581 62.300 -0.232 0.000 1.082 73 V CB -1.482 30.018 31.823 -0.538 0.000 0.680 73 V HN 0.819 nan 8.190 nan 0.000 0.469 74 L N -1.386 119.886 121.223 0.082 0.000 2.127 74 L HA -0.160 4.180 4.340 0.000 0.000 0.211 74 L C 2.413 179.126 176.870 -0.262 0.000 1.089 74 L CA 2.347 57.236 54.840 0.081 0.000 0.757 74 L CB -0.647 41.626 42.059 0.357 0.000 0.899 74 L HN 0.604 nan 8.230 nan 0.000 0.434 75 W N 0.362 121.356 121.300 -0.511 0.000 2.363 75 W HA -0.171 4.489 4.660 0.000 0.000 0.296 75 W C 2.208 178.464 176.519 -0.439 0.000 1.212 75 W CA 1.613 58.477 57.345 -0.803 0.000 1.260 75 W CB -0.252 29.003 29.460 -0.341 0.000 1.131 75 W HN -0.179 nan 8.180 nan 0.000 0.530 76 V N 0.756 120.557 119.914 -0.189 0.000 2.261 76 V HA -0.339 3.781 4.120 0.000 0.000 0.246 76 V C 2.348 178.267 176.094 -0.291 0.000 1.047 76 V CA 2.440 64.577 62.300 -0.272 0.000 1.015 76 V CB -1.189 30.676 31.823 0.069 0.000 0.642 76 V HN 0.296 nan 8.190 nan 0.000 0.446 77 E N 0.362 120.468 120.200 -0.157 0.000 2.085 77 E HA -0.323 4.027 4.350 0.000 0.000 0.194 77 E C 2.228 178.700 176.600 -0.214 0.000 0.994 77 E CA 1.739 58.060 56.400 -0.132 0.000 0.801 77 E CB -0.028 29.646 29.700 -0.043 0.000 0.743 77 E HN 0.427 nan 8.360 nan 0.000 0.453 78 K N 0.551 120.752 120.400 -0.332 0.000 2.057 78 K HA -0.082 4.238 4.320 0.000 0.000 0.206 78 K C 2.044 178.454 176.600 -0.316 0.000 1.050 78 K CA 1.502 57.612 56.287 -0.295 0.000 0.935 78 K CB -0.734 31.523 32.500 -0.405 0.000 0.715 78 K HN 0.203 nan 8.250 nan 0.000 0.439 79 C N 0.250 119.234 119.300 -0.525 0.000 2.413 79 C HA -0.061 4.399 4.460 0.000 0.000 0.276 79 C C 2.704 177.513 174.990 -0.301 0.000 1.248 79 C CA 1.086 59.816 59.018 -0.480 0.000 1.742 79 C CB -0.772 26.494 27.740 -0.791 0.000 2.017 79 C HN 0.548 nan 8.230 nan 0.000 0.481 80 R N 0.876 121.210 120.500 -0.277 0.000 2.062 80 R HA -0.145 4.195 4.340 0.000 0.000 0.231 80 R C 2.344 178.567 176.300 -0.128 0.000 1.136 80 R CA 2.280 58.271 56.100 -0.182 0.000 0.948 80 R CB -0.538 29.667 30.300 -0.158 0.000 0.845 80 R HN 0.714 nan 8.270 nan 0.000 0.430 81 T N -2.150 112.335 114.554 -0.116 0.000 2.904 81 T HA 0.047 4.397 4.350 0.000 0.000 0.267 81 T C 1.859 176.525 174.700 -0.057 0.000 1.059 81 T CA 0.923 62.980 62.100 -0.072 0.000 1.137 81 T CB -0.107 68.731 68.868 -0.051 0.000 0.879 81 T HN 0.283 nan 8.240 nan 0.000 0.467 82 A N 1.097 123.877 122.820 -0.067 0.000 2.169 82 A HA 0.544 4.864 4.320 0.000 0.000 0.212 82 A C 2.020 179.577 177.584 -0.044 0.000 1.153 82 A CA 0.619 52.632 52.037 -0.040 0.000 0.756 82 A CB -1.221 17.765 19.000 -0.023 0.000 0.813 82 A HN 1.382 nan 8.150 nan 0.000 0.471 83 G N -1.440 107.317 108.800 -0.071 0.000 2.323 83 G HA2 0.174 4.134 3.960 0.000 0.000 0.292 83 G HA3 0.174 4.134 3.960 0.000 0.000 0.292 83 G C 0.172 175.043 174.900 -0.048 0.000 1.040 83 G CA 0.681 45.742 45.100 -0.065 0.000 0.942 83 G HN 1.805 nan 8.290 nan 0.000 0.506 84 A N -1.224 121.560 122.820 -0.061 0.000 2.606 84 A HA 0.733 5.053 4.320 0.000 0.000 0.293 84 A C -0.434 177.147 177.584 -0.005 0.000 1.082 84 A CA -0.132 51.900 52.037 -0.008 0.000 0.685 84 A CB 0.814 19.827 19.000 0.023 0.000 1.284 84 A HN 1.067 nan 8.150 nan 0.000 0.408 85 H N 2.355 121.406 119.070 -0.032 0.000 3.109 85 H HA 0.318 4.875 4.556 0.000 0.000 0.266 85 H C -0.093 175.297 175.328 0.103 0.000 1.334 85 H CA -0.646 55.410 56.048 0.013 0.000 1.456 85 H CB -0.169 29.637 29.762 0.074 0.000 1.587 85 H HN 0.428 nan 8.280 nan 0.000 0.500 86 I N 3.205 123.941 120.570 0.277 0.000 2.692 86 I HA -0.110 4.060 4.170 0.000 0.000 0.284 86 I C 0.964 177.456 176.117 0.625 0.000 1.159 86 I CA 0.038 61.548 61.300 0.349 0.000 1.423 86 I CB 0.331 38.452 38.000 0.202 0.000 1.380 86 I HN 0.709 nan 8.210 nan 0.000 0.580 87 D N 5.019 125.678 120.400 0.433 0.000 2.472 87 D HA -0.063 4.578 4.640 0.000 0.000 0.248 87 D C 1.003 177.559 176.300 0.425 0.000 1.174 87 D CA 0.253 54.465 54.000 0.354 0.000 0.883 87 D CB 0.828 41.756 40.800 0.213 0.000 1.149 87 D HN 0.389 nan 8.370 nan 0.000 0.488 88 E N 1.149 121.521 120.200 0.288 0.000 2.209 88 E HA -0.178 4.172 4.350 0.000 0.000 0.196 88 E C 1.969 178.609 176.600 0.068 0.000 0.993 88 E CA 1.247 57.659 56.400 0.019 0.000 0.819 88 E CB -0.035 29.534 29.700 -0.219 0.000 0.745 88 E HN 0.548 nan 8.360 nan 0.000 0.477 89 S N 0.123 115.868 115.700 0.075 0.000 2.474 89 S HA -0.077 4.393 4.470 0.000 0.000 0.235 89 S C 1.719 176.344 174.600 0.042 0.000 0.997 89 S CA 0.595 58.817 58.200 0.035 0.000 0.949 89 S CB -0.263 62.950 63.200 0.021 0.000 0.766 89 S HN 0.219 nan 8.310 nan 0.000 0.517 90 L N -0.811 120.471 121.223 0.099 0.000 2.554 90 L HA 0.334 4.674 4.340 0.000 0.000 0.226 90 L C -0.045 176.608 176.870 -0.361 0.000 1.137 90 L CA 0.390 55.184 54.840 -0.076 0.000 0.863 90 L CB -0.189 41.850 42.059 -0.033 0.000 0.985 90 L HN 0.259 nan 8.230 nan 0.000 0.451 91 F N 0.395 120.406 119.950 0.103 0.000 2.564 91 F HA 0.311 4.838 4.527 0.000 0.000 0.329 91 F C -2.155 173.676 175.800 0.052 0.000 1.458 91 F CA -2.187 55.882 58.000 0.115 0.000 1.117 91 F CB 0.463 39.606 39.000 0.237 0.000 1.383 91 F HN -0.160 nan 8.300 nan 0.000 0.571 92 P HA 0.119 nan 4.420 nan 0.000 0.268 92 P C -0.026 177.371 177.300 0.161 0.000 1.204 92 P CA 0.207 63.365 63.100 0.097 0.000 0.768 92 P CB 1.225 32.966 31.700 0.068 0.000 0.842 93 A N 3.037 125.967 122.820 0.183 0.000 2.313 93 A HA 0.590 4.910 4.320 0.000 0.000 0.261 93 A C 0.201 178.015 177.584 0.383 0.000 1.090 93 A CA -0.108 52.115 52.037 0.311 0.000 0.807 93 A CB 0.033 19.266 19.000 0.388 0.000 1.055 93 A HN 0.644 nan 8.150 nan 0.000 0.492 94 A N 0.672 123.701 122.820 0.347 0.000 2.374 94 A HA 0.715 5.036 4.320 0.000 0.000 0.317 94 A C -0.320 177.245 177.584 -0.031 0.000 1.094 94 A CA -0.643 51.488 52.037 0.156 0.000 0.765 94 A CB 1.159 20.221 19.000 0.104 0.000 1.268 94 A HN 0.941 nan 8.150 nan 0.000 0.438 95 N N 0.000 118.448 118.700 -0.420 0.000 1.763 95 N HA 0.000 4.740 4.740 0.000 0.000 0.220 95 N CA 0.000 52.686 53.050 -0.607 0.000 0.885 95 N CB 0.000 37.435 38.487 -1.753 0.000 1.341 95 N HN 0.000 nan 8.380 nan 0.000 0.667