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 3m0w_1_A DATA FIRST_RESID 2 DATA SEQUENCE ACPLEKALDV MVSTFHKYSG KEGDKFKLNK SELKELLTRE LPSFLGKRTD DATA SEQUENCE EAAFQKLMSN LDSNRDNEVD FQEYCVFLSC IAMMCNEFFE 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 0.000 177.589 177.584 0.008 0.000 1.274 2 A CA 0.000 52.042 52.037 0.008 0.000 0.836 2 A CB 0.000 19.004 19.000 0.007 0.000 0.831 3 C N 1.358 120.664 119.300 0.009 0.000 3.002 3 C HA 0.443 4.904 4.460 0.001 0.000 0.248 3 C C -1.318 173.678 174.990 0.011 0.000 1.153 3 C CA -0.843 58.180 59.018 0.009 0.000 1.502 3 C CB 0.394 28.139 27.740 0.008 0.000 1.805 3 C HN 0.377 nan 8.230 nan 0.000 0.450 4 P HA -0.168 nan 4.420 nan 0.000 0.216 4 P C 1.680 178.987 177.300 0.013 0.000 1.150 4 P CA 0.967 64.075 63.100 0.013 0.000 0.843 4 P CB 0.242 31.949 31.700 0.011 0.000 0.787 5 L N -0.101 121.127 121.223 0.008 0.000 2.072 5 L HA -0.089 4.251 4.340 0.001 0.000 0.205 5 L C 2.097 178.976 176.870 0.014 0.000 1.079 5 L CA 1.865 56.708 54.840 0.006 0.000 0.752 5 L CB -1.066 40.992 42.059 -0.002 0.000 0.906 5 L HN -0.089 nan 8.230 nan 0.000 0.436 6 E N -0.645 119.564 120.200 0.015 0.000 2.106 6 E HA -0.246 4.105 4.350 0.001 0.000 0.192 6 E C 2.090 178.708 176.600 0.029 0.000 0.984 6 E CA 0.997 57.409 56.400 0.020 0.000 0.806 6 E CB -0.079 29.631 29.700 0.016 0.000 0.750 6 E HN 0.406 nan 8.360 nan 0.000 0.458 7 K N 0.717 121.133 120.400 0.027 0.000 2.057 7 K HA -0.151 4.169 4.320 0.001 0.000 0.207 7 K C 2.127 178.753 176.600 0.044 0.000 1.049 7 K CA 1.077 57.384 56.287 0.034 0.000 0.931 7 K CB -0.078 32.439 32.500 0.029 0.000 0.714 7 K HN 0.055 nan 8.250 nan 0.000 0.440 8 A N 1.365 124.207 122.820 0.037 0.000 1.883 8 A HA -0.160 4.160 4.320 0.001 0.000 0.217 8 A C 2.119 179.738 177.584 0.058 0.000 1.186 8 A CA 1.363 53.425 52.037 0.041 0.000 0.624 8 A CB -0.637 18.377 19.000 0.023 0.000 0.822 8 A HN 0.307 nan 8.150 nan 0.000 0.444 9 L N -0.428 120.828 121.223 0.055 0.000 2.046 9 L HA -0.216 4.124 4.340 0.001 0.000 0.208 9 L C 2.520 179.456 176.870 0.109 0.000 1.077 9 L CA 1.758 56.645 54.840 0.079 0.000 0.747 9 L CB -0.555 41.541 42.059 0.063 0.000 0.896 9 L HN 0.528 nan 8.230 nan 0.000 0.432 10 D N 0.079 120.531 120.400 0.087 0.000 2.104 10 D HA -0.179 4.462 4.640 0.001 0.000 0.194 10 D C 2.172 178.548 176.300 0.126 0.000 0.994 10 D CA 1.621 55.678 54.000 0.093 0.000 0.830 10 D CB 0.210 41.049 40.800 0.065 0.000 0.959 10 D HN 0.117 nan 8.370 nan 0.000 0.452 11 V N 1.195 121.178 119.914 0.116 0.000 2.332 11 V HA -0.277 3.844 4.120 0.001 0.000 0.248 11 V C 2.720 178.934 176.094 0.199 0.000 1.055 11 V CA 1.652 64.033 62.300 0.136 0.000 1.038 11 V CB -0.434 31.453 31.823 0.105 0.000 0.651 11 V HN 0.297 nan 8.190 nan 0.000 0.450 12 M N -0.939 118.784 119.600 0.205 0.000 2.086 12 M HA -0.152 4.329 4.480 0.001 0.000 0.261 12 M C 2.198 178.789 176.300 0.485 0.000 1.067 12 M CA 1.682 57.161 55.300 0.298 0.000 1.116 12 M CB -0.615 32.104 32.600 0.198 0.000 1.348 12 M HN 0.243 nan 8.290 nan 0.000 0.407 13 V N -0.174 119.990 119.914 0.417 0.000 2.307 13 V HA -0.197 3.924 4.120 0.001 0.000 0.245 13 V C 2.363 178.707 176.094 0.417 0.000 1.045 13 V CA 2.053 64.628 62.300 0.460 0.000 1.024 13 V CB -0.751 31.222 31.823 0.250 0.000 0.651 13 V HN 0.425 nan 8.190 nan 0.000 0.449 14 S N -0.171 115.707 115.700 0.296 0.000 2.383 14 S HA -0.186 4.285 4.470 0.001 0.000 0.227 14 S C 2.051 176.807 174.600 0.260 0.000 1.026 14 S CA 1.804 60.156 58.200 0.252 0.000 0.981 14 S CB -0.451 62.842 63.200 0.156 0.000 0.818 14 S HN 0.665 nan 8.310 nan 0.000 0.472 15 T N 1.991 116.716 114.554 0.284 0.000 2.788 15 T HA -0.041 4.310 4.350 0.001 0.000 0.268 15 T C 1.389 176.254 174.700 0.275 0.000 1.044 15 T CA 1.081 63.356 62.100 0.293 0.000 1.139 15 T CB -0.454 68.621 68.868 0.345 0.000 0.867 15 T HN 0.423 nan 8.240 nan 0.000 0.454 16 F N 2.026 121.973 119.950 -0.005 0.000 2.065 16 F HA -0.245 4.283 4.527 0.001 0.000 0.298 16 F C 2.462 178.166 175.800 -0.160 0.000 1.112 16 F CA 1.665 59.462 58.000 -0.339 0.000 1.212 16 F CB -0.363 38.254 39.000 -0.637 0.000 0.975 16 F HN 0.284 nan 8.300 nan 0.000 0.476 17 H N 0.012 119.172 119.070 0.151 0.000 2.524 17 H HA -0.073 4.484 4.556 0.001 0.000 0.282 17 H C 2.181 177.463 175.328 -0.077 0.000 1.016 17 H CA 1.191 57.262 56.048 0.039 0.000 1.270 17 H CB -0.292 29.564 29.762 0.157 0.000 1.394 17 H HN 0.389 nan 8.280 nan 0.000 0.568 18 K N 0.536 120.935 120.400 -0.002 0.000 2.147 18 K HA -0.156 4.164 4.320 0.001 0.000 0.205 18 K C 0.948 177.294 176.600 -0.423 0.000 1.049 18 K CA 1.312 57.466 56.287 -0.221 0.000 0.936 18 K CB 0.150 32.463 32.500 -0.310 0.000 0.722 18 K HN 0.215 nan 8.250 nan 0.000 0.446 19 Y N -0.414 119.800 120.300 -0.145 0.000 2.558 19 Y HA 0.025 4.576 4.550 0.001 0.000 0.273 19 Y C 2.601 178.351 175.900 -0.251 0.000 1.100 19 Y CA 0.615 58.611 58.100 -0.174 0.000 1.276 19 Y CB 0.223 38.587 38.460 -0.160 0.000 1.196 19 Y HN 0.153 nan 8.280 nan 0.000 0.527 20 S N -0.653 114.879 115.700 -0.281 0.000 2.383 20 S HA -0.074 4.397 4.470 0.001 0.000 0.227 20 S C 2.087 176.569 174.600 -0.197 0.000 1.026 20 S CA 1.084 59.066 58.200 -0.363 0.000 0.981 20 S CB -0.955 61.811 63.200 -0.723 0.000 0.818 20 S HN 0.373 nan 8.310 nan 0.000 0.472 21 G N 0.846 109.554 108.800 -0.153 0.000 3.124 21 G HA2 0.149 4.110 3.960 0.001 0.000 0.212 21 G HA3 0.149 4.110 3.960 0.001 0.000 0.212 21 G C 1.230 176.055 174.900 -0.125 0.000 1.181 21 G CA -0.207 44.803 45.100 -0.150 0.000 0.803 21 G HN 0.494 nan 8.290 nan 0.000 0.529 22 K N -0.023 120.314 120.400 -0.105 0.000 2.044 22 K HA 0.058 4.379 4.320 0.001 0.000 0.204 22 K C 0.553 177.110 176.600 -0.071 0.000 1.049 22 K CA 0.874 57.113 56.287 -0.080 0.000 0.945 22 K CB 0.129 32.596 32.500 -0.054 0.000 0.724 22 K HN 0.437 nan 8.250 nan 0.000 0.440 23 E N -1.301 118.857 120.200 -0.070 0.000 2.392 23 E HA 0.427 4.778 4.350 0.001 0.000 0.269 23 E C -0.013 176.547 176.600 -0.067 0.000 0.924 23 E CA -0.668 55.695 56.400 -0.060 0.000 0.784 23 E CB 1.843 31.516 29.700 -0.045 0.000 1.292 23 E HN 0.186 nan 8.360 nan 0.000 0.447 24 G N 1.764 110.531 108.800 -0.056 0.000 2.582 24 G HA2 -0.313 3.648 3.960 0.001 0.000 0.288 24 G HA3 -0.313 3.648 3.960 0.001 0.000 0.288 24 G C -0.268 174.594 174.900 -0.065 0.000 1.247 24 G CA 0.299 45.371 45.100 -0.047 0.000 0.972 24 G HN 0.721 nan 8.290 nan 0.000 0.557 25 D N 0.731 121.105 120.400 -0.044 0.000 2.472 25 D HA 0.182 4.823 4.640 0.001 0.000 0.248 25 D C 1.548 177.770 176.300 -0.129 0.000 1.174 25 D CA 0.137 54.106 54.000 -0.050 0.000 0.883 25 D CB 0.972 41.789 40.800 0.028 0.000 1.149 25 D HN 0.377 nan 8.370 nan 0.000 0.488 26 K N 2.461 122.679 120.400 -0.302 0.000 2.283 26 K HA -0.050 4.271 4.320 0.001 0.000 0.202 26 K C 0.747 177.093 176.600 -0.424 0.000 1.048 26 K CA 0.853 56.850 56.287 -0.484 0.000 0.948 26 K CB 0.004 32.029 32.500 -0.791 0.000 0.742 26 K HN 0.399 nan 8.250 nan 0.000 0.458 27 F N 0.407 120.429 119.950 0.121 0.000 2.647 27 F HA 0.307 4.835 4.527 0.001 0.000 0.300 27 F C -0.272 175.684 175.800 0.260 0.000 1.106 27 F CA -0.384 57.759 58.000 0.238 0.000 1.313 27 F CB 0.158 39.304 39.000 0.243 0.000 1.007 27 F HN -0.322 nan 8.300 nan 0.000 0.536 28 K N 0.519 121.040 120.400 0.202 0.000 2.502 28 K HA 0.568 4.888 4.320 0.001 0.000 0.257 28 K C -1.204 175.383 176.600 -0.021 0.000 0.938 28 K CA -0.803 55.593 56.287 0.182 0.000 0.819 28 K CB 2.970 35.572 32.500 0.170 0.000 1.333 28 K HN -0.082 nan 8.250 nan 0.000 0.434 29 L N 3.349 124.561 121.223 -0.018 0.000 2.264 29 L HA 0.255 4.596 4.340 0.001 0.000 0.289 29 L C 0.080 176.939 176.870 -0.018 0.000 1.044 29 L CA -0.808 53.981 54.840 -0.085 0.000 0.807 29 L CB 0.498 42.502 42.059 -0.091 0.000 1.192 29 L HN 0.689 nan 8.230 nan 0.000 0.425 30 N N 2.212 120.893 118.700 -0.033 0.000 2.434 30 N HA 0.264 5.005 4.740 0.001 0.000 0.266 30 N C 0.926 176.417 175.510 -0.031 0.000 1.223 30 N CA -0.044 52.994 53.050 -0.021 0.000 0.972 30 N CB 0.566 39.038 38.487 -0.026 0.000 1.207 30 N HN 0.381 nan 8.380 nan 0.000 0.525 31 K N 0.037 120.417 120.400 -0.032 0.000 2.089 31 K HA -0.220 4.101 4.320 0.001 0.000 0.210 31 K C 2.181 178.721 176.600 -0.101 0.000 1.048 31 K CA 2.306 58.562 56.287 -0.052 0.000 0.926 31 K CB -1.438 31.027 32.500 -0.058 0.000 0.714 31 K HN 0.689 nan 8.250 nan 0.000 0.448 32 S N 0.148 115.793 115.700 -0.092 0.000 2.357 32 S HA -0.141 4.329 4.470 0.001 0.000 0.221 32 S C 2.133 176.685 174.600 -0.079 0.000 1.031 32 S CA 1.581 59.718 58.200 -0.105 0.000 0.982 32 S CB -0.192 62.963 63.200 -0.075 0.000 0.853 32 S HN 0.708 nan 8.310 nan 0.000 0.458 33 E N 0.376 120.545 120.200 -0.051 0.000 2.106 33 E HA -0.105 4.246 4.350 0.001 0.000 0.192 33 E C 2.010 178.567 176.600 -0.071 0.000 0.984 33 E CA 1.184 57.568 56.400 -0.026 0.000 0.806 33 E CB -0.233 29.447 29.700 -0.034 0.000 0.750 33 E HN 0.409 nan 8.360 nan 0.000 0.458 34 L N 1.528 122.716 121.223 -0.058 0.000 2.093 34 L HA -0.142 4.199 4.340 0.001 0.000 0.208 34 L C 2.149 179.034 176.870 0.025 0.000 1.085 34 L CA 1.741 56.566 54.840 -0.025 0.000 0.755 34 L CB -0.184 41.885 42.059 0.018 0.000 0.904 34 L HN -0.099 nan 8.230 nan 0.000 0.435 35 K N -0.454 119.933 120.400 -0.022 0.000 2.026 35 K HA -0.220 4.101 4.320 0.001 0.000 0.208 35 K C 2.008 178.608 176.600 -0.000 0.000 1.048 35 K CA 1.846 58.111 56.287 -0.037 0.000 0.929 35 K CB -0.152 32.077 32.500 -0.451 0.000 0.713 35 K HN 0.453 nan 8.250 nan 0.000 0.439 36 E N 0.725 120.873 120.200 -0.086 0.000 2.038 36 E HA -0.224 4.127 4.350 0.001 0.000 0.195 36 E C 2.117 178.505 176.600 -0.352 0.000 1.000 36 E CA 1.424 57.755 56.400 -0.115 0.000 0.803 36 E CB -0.147 29.555 29.700 0.004 0.000 0.750 36 E HN 0.331 nan 8.360 nan 0.000 0.448 37 L N 0.836 121.663 121.223 -0.660 0.000 2.012 37 L HA -0.230 4.111 4.340 0.001 0.000 0.210 37 L C 2.301 179.030 176.870 -0.235 0.000 1.073 37 L CA 1.229 55.565 54.840 -0.839 0.000 0.748 37 L CB -0.136 41.564 42.059 -0.598 0.000 0.891 37 L HN 0.163 nan 8.230 nan 0.000 0.431 38 L N -0.771 120.434 121.223 -0.030 0.000 2.046 38 L HA -0.229 4.112 4.340 0.001 0.000 0.208 38 L C 2.505 179.440 176.870 0.109 0.000 1.077 38 L CA 1.898 56.807 54.840 0.115 0.000 0.747 38 L CB -0.848 41.328 42.059 0.195 0.000 0.896 38 L HN 0.286 nan 8.230 nan 0.000 0.432 39 T N -0.915 113.701 114.554 0.104 0.000 2.737 39 T HA -0.145 4.206 4.350 0.001 0.000 0.265 39 T C 2.064 176.807 174.700 0.071 0.000 1.038 39 T CA 1.201 63.365 62.100 0.107 0.000 1.144 39 T CB -0.082 68.856 68.868 0.117 0.000 0.866 39 T HN 0.255 nan 8.240 nan 0.000 0.434 40 R N 0.307 120.830 120.500 0.038 0.000 2.127 40 R HA 0.079 4.420 4.340 0.001 0.000 0.217 40 R C 2.089 178.440 176.300 0.084 0.000 1.074 40 R CA 0.777 56.921 56.100 0.073 0.000 0.991 40 R CB 0.169 30.546 30.300 0.128 0.000 0.895 40 R HN 0.335 nan 8.270 nan 0.000 0.450 41 E N -0.254 119.982 120.200 0.059 0.000 2.372 41 E HA 0.123 4.474 4.350 0.001 0.000 0.201 41 E C 0.510 177.164 176.600 0.089 0.000 0.938 41 E CA 0.402 56.858 56.400 0.093 0.000 0.944 41 E CB 0.786 30.556 29.700 0.116 0.000 0.937 41 E HN 0.176 nan 8.360 nan 0.000 0.495 42 L N 2.692 123.973 121.223 0.098 0.000 2.783 42 L HA 0.218 4.558 4.340 0.001 0.000 0.265 42 L C -1.798 175.160 176.870 0.146 0.000 1.398 42 L CA -0.996 53.916 54.840 0.119 0.000 0.802 42 L CB 1.382 43.524 42.059 0.139 0.000 1.126 42 L HN -0.130 nan 8.230 nan 0.000 0.529 43 P HA -0.064 nan 4.420 nan 0.000 0.223 43 P C 1.262 178.605 177.300 0.073 0.000 1.151 43 P CA 0.943 64.092 63.100 0.083 0.000 0.787 43 P CB 0.470 32.207 31.700 0.061 0.000 0.788 44 S N -0.901 114.849 115.700 0.083 0.000 2.428 44 S HA -0.062 4.409 4.470 0.001 0.000 0.230 44 S C 1.511 176.166 174.600 0.093 0.000 1.014 44 S CA 0.497 58.735 58.200 0.064 0.000 0.957 44 S CB -0.930 62.301 63.200 0.052 0.000 0.784 44 S HN 0.125 nan 8.310 nan 0.000 0.499 45 F N 1.639 121.586 119.950 -0.006 0.000 2.149 45 F HA 0.159 4.687 4.527 0.001 0.000 0.294 45 F C 1.733 177.523 175.800 -0.016 0.000 1.095 45 F CA 1.093 59.093 58.000 0.001 0.000 1.276 45 F CB -0.173 38.852 39.000 0.041 0.000 1.023 45 F HN 0.088 nan 8.300 nan 0.000 0.480 46 L N -0.516 120.682 121.223 -0.041 0.000 2.121 46 L HA 0.272 4.613 4.340 0.001 0.000 0.200 46 L C 1.037 177.814 176.870 -0.155 0.000 1.077 46 L CA 0.815 55.534 54.840 -0.202 0.000 0.766 46 L CB -0.784 41.208 42.059 -0.112 0.000 0.931 46 L HN 0.357 nan 8.230 nan 0.000 0.452 47 G N -0.326 108.438 108.800 -0.059 0.000 2.787 47 G HA2 -0.198 3.763 3.960 0.001 0.000 0.685 47 G HA3 -0.198 3.763 3.960 0.001 0.000 0.685 47 G C -0.283 174.604 174.900 -0.022 0.000 1.437 47 G CA -0.208 44.868 45.100 -0.040 0.000 0.872 47 G HN 0.458 nan 8.290 nan 0.000 0.566 48 K N 1.141 121.541 120.400 -0.000 0.000 2.319 48 K HA 0.749 5.070 4.320 0.001 0.000 0.265 48 K C 1.613 178.229 176.600 0.026 0.000 1.000 48 K CA 1.235 57.536 56.287 0.023 0.000 0.943 48 K CB -0.114 32.398 32.500 0.021 0.000 0.950 48 K HN 2.504 nan 8.250 nan 0.000 0.485 49 R N -0.379 120.155 120.500 0.056 0.000 3.847 49 R HA -0.193 4.148 4.340 0.001 0.000 0.304 49 R C 0.225 176.561 176.300 0.061 0.000 1.203 49 R CA 1.280 57.417 56.100 0.061 0.000 0.835 49 R CB -3.045 27.276 30.300 0.036 0.000 1.253 49 R HN 1.134 nan 8.270 nan 0.000 0.516 50 T N -0.741 113.846 114.554 0.055 0.000 2.908 50 T HA 0.165 4.516 4.350 0.001 0.000 0.301 50 T C 0.060 174.820 174.700 0.102 0.000 1.019 50 T CA 0.050 62.161 62.100 0.019 0.000 1.152 50 T CB 0.738 69.544 68.868 -0.104 0.000 0.966 50 T HN 0.257 nan 8.240 nan 0.000 0.540 51 D N 3.044 123.482 120.400 0.063 0.000 2.488 51 D HA 0.063 4.704 4.640 0.001 0.000 0.238 51 D C 1.309 177.693 176.300 0.140 0.000 1.138 51 D CA -0.233 53.816 54.000 0.082 0.000 0.873 51 D CB 0.572 41.397 40.800 0.040 0.000 1.183 51 D HN 0.512 nan 8.370 nan 0.000 0.458 52 E N 1.707 121.991 120.200 0.140 0.000 2.253 52 E HA -0.298 4.052 4.350 0.001 0.000 0.202 52 E C 1.900 178.589 176.600 0.148 0.000 1.014 52 E CA 1.232 57.724 56.400 0.153 0.000 0.823 52 E CB -0.269 29.461 29.700 0.051 0.000 0.736 52 E HN 0.590 nan 8.360 nan 0.000 0.478 53 A N 1.024 123.899 122.820 0.092 0.000 1.898 53 A HA -0.030 4.290 4.320 0.001 0.000 0.216 53 A C 2.423 180.043 177.584 0.060 0.000 1.181 53 A CA 1.916 53.990 52.037 0.062 0.000 0.620 53 A CB -0.503 18.517 19.000 0.034 0.000 0.819 53 A HN 0.284 nan 8.150 nan 0.000 0.442 54 A N -1.489 121.357 122.820 0.043 0.000 1.972 54 A HA 0.019 4.339 4.320 0.001 0.000 0.219 54 A C 1.934 179.503 177.584 -0.025 0.000 1.169 54 A CA 1.376 53.401 52.037 -0.020 0.000 0.635 54 A CB -0.672 18.279 19.000 -0.083 0.000 0.810 54 A HN 0.441 nan 8.150 nan 0.000 0.446 55 F N -0.254 119.688 119.950 -0.014 0.000 2.102 55 F HA -0.172 4.356 4.527 0.001 0.000 0.298 55 F C 2.624 178.414 175.800 -0.017 0.000 1.105 55 F CA 2.000 59.992 58.000 -0.013 0.000 1.239 55 F CB -0.316 38.676 39.000 -0.014 0.000 0.991 55 F HN 0.254 nan 8.300 nan 0.000 0.474 56 Q N 0.852 120.768 119.800 0.194 0.000 2.084 56 Q HA -0.151 4.190 4.340 0.001 0.000 0.202 56 Q C 2.290 178.327 176.000 0.061 0.000 0.978 56 Q CA 1.921 57.785 55.803 0.101 0.000 0.844 56 Q CB -0.338 28.441 28.738 0.068 0.000 0.898 56 Q HN 0.091 nan 8.270 nan 0.000 0.426 57 K N -0.102 120.324 120.400 0.044 0.000 2.097 57 K HA -0.032 4.289 4.320 0.001 0.000 0.206 57 K C 2.182 178.789 176.600 0.013 0.000 1.049 57 K CA 1.040 57.339 56.287 0.020 0.000 0.933 57 K CB -0.817 31.688 32.500 0.007 0.000 0.717 57 K HN 0.491 nan 8.250 nan 0.000 0.442 58 L N -0.149 121.078 121.223 0.006 0.000 2.005 58 L HA -0.135 4.206 4.340 0.001 0.000 0.207 58 L C 2.514 179.368 176.870 -0.028 0.000 1.072 58 L CA 1.894 56.722 54.840 -0.019 0.000 0.744 58 L CB -0.342 41.687 42.059 -0.051 0.000 0.895 58 L HN 0.245 nan 8.230 nan 0.000 0.433 59 M N -0.884 118.729 119.600 0.021 0.000 2.195 59 M HA -0.232 4.249 4.480 0.001 0.000 0.260 59 M C 2.389 178.692 176.300 0.006 0.000 1.066 59 M CA 2.172 57.482 55.300 0.018 0.000 1.089 59 M CB -0.641 31.993 32.600 0.056 0.000 1.377 59 M HN 0.321 nan 8.290 nan 0.000 0.411 60 S N -0.153 115.555 115.700 0.013 0.000 2.357 60 S HA -0.101 4.370 4.470 0.001 0.000 0.221 60 S C 1.821 176.425 174.600 0.007 0.000 1.031 60 S CA 1.463 59.670 58.200 0.012 0.000 0.982 60 S CB -0.353 62.856 63.200 0.016 0.000 0.853 60 S HN 0.631 nan 8.310 nan 0.000 0.458 61 N N 1.601 120.302 118.700 0.002 0.000 2.166 61 N HA 0.002 4.743 4.740 0.001 0.000 0.186 61 N C 1.699 177.207 175.510 -0.003 0.000 1.019 61 N CA 1.206 54.259 53.050 0.005 0.000 0.856 61 N CB -0.509 37.986 38.487 0.014 0.000 0.993 61 N HN 0.442 nan 8.380 nan 0.000 0.426 62 L N -0.178 121.024 121.223 -0.034 0.000 2.179 62 L HA -0.006 4.334 4.340 0.001 0.000 0.208 62 L C 0.444 177.315 176.870 0.002 0.000 1.096 62 L CA 0.517 55.334 54.840 -0.039 0.000 0.779 62 L CB -0.394 41.590 42.059 -0.126 0.000 0.922 62 L HN -0.017 nan 8.230 nan 0.000 0.443 63 D N 0.343 120.747 120.400 0.007 0.000 2.551 63 D HA 0.005 4.646 4.640 0.001 0.000 0.223 63 D C 1.393 177.707 176.300 0.024 0.000 1.144 63 D CA 0.031 54.045 54.000 0.024 0.000 1.025 63 D CB 0.502 41.317 40.800 0.025 0.000 1.085 63 D HN 0.111 nan 8.370 nan 0.000 0.506 64 S N 2.090 117.804 115.700 0.025 0.000 2.428 64 S HA -0.193 4.278 4.470 0.001 0.000 0.230 64 S C 1.550 176.164 174.600 0.023 0.000 1.014 64 S CA 0.345 58.558 58.200 0.022 0.000 0.957 64 S CB -0.263 62.949 63.200 0.020 0.000 0.784 64 S HN 0.542 nan 8.310 nan 0.000 0.499 65 N N 1.043 119.760 118.700 0.029 0.000 2.322 65 N HA -0.022 4.719 4.740 0.001 0.000 0.194 65 N C -0.058 175.469 175.510 0.029 0.000 1.126 65 N CA 0.134 53.201 53.050 0.029 0.000 0.845 65 N CB -0.471 38.037 38.487 0.035 0.000 0.976 65 N HN 0.159 nan 8.380 nan 0.000 0.475 66 R N 0.336 120.853 120.500 0.027 0.000 3.525 66 R HA -0.109 4.232 4.340 0.001 0.000 0.276 66 R C 0.078 176.394 176.300 0.026 0.000 1.116 66 R CA 1.129 57.244 56.100 0.024 0.000 0.745 66 R CB -3.222 27.090 30.300 0.020 0.000 1.185 66 R HN 0.854 nan 8.270 nan 0.000 0.454 67 D N -1.199 119.221 120.400 0.033 0.000 2.342 67 D HA 0.101 4.742 4.640 0.001 0.000 0.221 67 D C 0.683 177.003 176.300 0.032 0.000 1.101 67 D CA 0.061 54.082 54.000 0.034 0.000 0.837 67 D CB -0.001 40.824 40.800 0.043 0.000 0.938 67 D HN 0.354 nan 8.370 nan 0.000 0.508 68 N N 0.165 118.882 118.700 0.029 0.000 2.948 68 N HA -0.175 4.565 4.740 0.001 0.000 0.239 68 N C -1.059 174.467 175.510 0.027 0.000 0.954 68 N CA 1.147 54.211 53.050 0.024 0.000 0.941 68 N CB -0.786 37.712 38.487 0.017 0.000 1.101 68 N HN 0.606 nan 8.380 nan 0.000 0.579 69 E N -1.117 119.108 120.200 0.041 0.000 2.429 69 E HA 0.520 4.871 4.350 0.001 0.000 0.276 69 E C -0.883 175.764 176.600 0.078 0.000 0.953 69 E CA -0.944 55.487 56.400 0.052 0.000 0.787 69 E CB 2.132 31.866 29.700 0.057 0.000 1.307 69 E HN -0.068 nan 8.360 nan 0.000 0.458 70 V N 2.688 122.664 119.914 0.103 0.000 2.328 70 V HA 0.129 4.250 4.120 0.001 0.000 0.278 70 V C -0.306 175.961 176.094 0.288 0.000 1.021 70 V CA -0.625 61.772 62.300 0.161 0.000 0.838 70 V CB 0.755 32.672 31.823 0.157 0.000 0.999 70 V HN 0.642 nan 8.190 nan 0.000 0.447 71 D N 3.044 123.596 120.400 0.253 0.000 2.451 71 D HA 0.131 4.772 4.640 0.001 0.000 0.259 71 D C 0.940 177.330 176.300 0.151 0.000 1.201 71 D CA -0.839 53.349 54.000 0.313 0.000 1.028 71 D CB 0.669 41.592 40.800 0.205 0.000 1.095 71 D HN 0.248 nan 8.370 nan 0.000 0.539 72 F N -0.572 119.221 119.950 -0.262 0.000 2.216 72 F HA -0.114 4.413 4.527 0.001 0.000 0.300 72 F C 2.330 178.000 175.800 -0.217 0.000 1.085 72 F CA 1.484 59.044 58.000 -0.734 0.000 1.326 72 F CB -0.005 38.559 39.000 -0.728 0.000 1.027 72 F HN 0.397 nan 8.300 nan 0.000 0.497 73 Q N 0.017 119.774 119.800 -0.070 0.000 2.083 73 Q HA -0.200 4.141 4.340 0.001 0.000 0.198 73 Q C 2.079 178.016 176.000 -0.105 0.000 0.969 73 Q CA 1.756 57.510 55.803 -0.080 0.000 0.838 73 Q CB -0.101 28.649 28.738 0.020 0.000 0.900 73 Q HN 0.514 nan 8.270 nan 0.000 0.436 74 E N -0.678 119.505 120.200 -0.028 0.000 2.150 74 E HA -0.208 4.143 4.350 0.001 0.000 0.193 74 E C 1.615 178.234 176.600 0.031 0.000 0.985 74 E CA 1.029 57.438 56.400 0.014 0.000 0.814 74 E CB -0.130 29.606 29.700 0.060 0.000 0.752 74 E HN 0.407 nan 8.360 nan 0.000 0.466 75 Y N 0.482 120.690 120.300 -0.153 0.000 2.181 75 Y HA -0.288 4.263 4.550 0.001 0.000 0.288 75 Y C 2.132 177.900 175.900 -0.220 0.000 1.146 75 Y CA 1.267 59.295 58.100 -0.120 0.000 1.164 75 Y CB -0.441 37.892 38.460 -0.211 0.000 0.982 75 Y HN 0.053 nan 8.280 nan 0.000 0.515 76 C N -0.833 118.172 119.300 -0.491 0.000 2.432 76 C HA -0.162 4.299 4.460 0.001 0.000 0.277 76 C C 2.806 177.613 174.990 -0.306 0.000 1.249 76 C CA 1.154 59.876 59.018 -0.493 0.000 1.725 76 C CB -1.243 26.249 27.740 -0.414 0.000 2.028 76 C HN 0.516 nan 8.230 nan 0.000 0.477 77 V N 0.775 120.581 119.914 -0.180 0.000 2.287 77 V HA -0.262 3.859 4.120 0.001 0.000 0.248 77 V C 2.122 178.168 176.094 -0.081 0.000 1.053 77 V CA 2.531 64.772 62.300 -0.099 0.000 1.027 77 V CB -0.916 30.884 31.823 -0.037 0.000 0.646 77 V HN 0.538 nan 8.190 nan 0.000 0.447 78 F N 0.507 120.322 119.950 -0.225 0.000 2.091 78 F HA -0.213 4.315 4.527 0.001 0.000 0.299 78 F C 2.064 177.670 175.800 -0.325 0.000 1.103 78 F CA 1.708 59.558 58.000 -0.250 0.000 1.228 78 F CB -0.545 38.315 39.000 -0.234 0.000 0.984 78 F HN 0.038 nan 8.300 nan 0.000 0.477 79 L N -0.750 120.065 121.223 -0.679 0.000 2.046 79 L HA -0.229 4.111 4.340 0.001 0.000 0.208 79 L C 2.605 179.201 176.870 -0.456 0.000 1.077 79 L CA 1.471 55.876 54.840 -0.726 0.000 0.747 79 L CB -1.113 40.555 42.059 -0.651 0.000 0.896 79 L HN 0.097 nan 8.230 nan 0.000 0.432 80 S N -0.902 114.607 115.700 -0.318 0.000 2.374 80 S HA -0.270 4.201 4.470 0.001 0.000 0.227 80 S C 2.147 176.640 174.600 -0.178 0.000 1.037 80 S CA 1.611 59.689 58.200 -0.202 0.000 1.024 80 S CB -0.531 62.583 63.200 -0.144 0.000 0.861 80 S HN 0.515 nan 8.310 nan 0.000 0.456 81 C N 1.239 120.423 119.300 -0.193 0.000 2.432 81 C HA -0.026 4.435 4.460 0.001 0.000 0.277 81 C C 2.401 177.296 174.990 -0.158 0.000 1.249 81 C CA 0.493 59.435 59.018 -0.127 0.000 1.725 81 C CB -1.442 26.260 27.740 -0.063 0.000 2.028 81 C HN 0.585 nan 8.230 nan 0.000 0.477 82 I N 1.144 121.519 120.570 -0.325 0.000 2.179 82 I HA -0.187 3.984 4.170 0.001 0.000 0.242 82 I C 2.843 178.867 176.117 -0.156 0.000 1.088 82 I CA 1.624 62.754 61.300 -0.284 0.000 1.357 82 I CB -0.740 36.954 38.000 -0.511 0.000 1.051 82 I HN 0.370 nan 8.210 nan 0.000 0.409 83 A N 0.984 123.701 122.820 -0.173 0.000 1.903 83 A HA -0.280 4.041 4.320 0.001 0.000 0.219 83 A C 2.348 179.911 177.584 -0.035 0.000 1.191 83 A CA 1.899 53.880 52.037 -0.094 0.000 0.638 83 A CB -0.594 18.341 19.000 -0.109 0.000 0.823 83 A HN 0.317 nan 8.150 nan 0.000 0.451 84 M N -0.872 118.702 119.600 -0.044 0.000 2.089 84 M HA -0.199 4.282 4.480 0.001 0.000 0.257 84 M C 2.318 178.635 176.300 0.029 0.000 1.071 84 M CA 1.653 56.949 55.300 -0.007 0.000 1.096 84 M CB -1.309 31.282 32.600 -0.015 0.000 1.330 84 M HN 0.473 nan 8.290 nan 0.000 0.403 85 M N -0.999 118.615 119.600 0.023 0.000 2.099 85 M HA -0.206 4.275 4.480 0.001 0.000 0.262 85 M C 2.452 178.805 176.300 0.088 0.000 1.067 85 M CA 1.413 56.746 55.300 0.054 0.000 1.124 85 M CB -1.110 31.523 32.600 0.055 0.000 1.353 85 M HN 0.348 nan 8.290 nan 0.000 0.410 86 C N 0.726 120.073 119.300 0.080 0.000 2.413 86 C HA -0.152 4.308 4.460 0.001 0.000 0.277 86 C C 2.492 177.653 174.990 0.284 0.000 1.265 86 C CA 1.331 60.429 59.018 0.133 0.000 1.752 86 C CB -1.710 26.088 27.740 0.098 0.000 1.998 86 C HN 0.633 nan 8.230 nan 0.000 0.489 87 N N 1.072 119.909 118.700 0.228 0.000 2.223 87 N HA -0.138 4.603 4.740 0.001 0.000 0.185 87 N C 1.620 177.297 175.510 0.278 0.000 1.016 87 N CA 1.375 54.591 53.050 0.276 0.000 0.863 87 N CB -0.351 38.203 38.487 0.112 0.000 0.983 87 N HN 0.570 nan 8.380 nan 0.000 0.429 88 E N -0.867 119.443 120.200 0.184 0.000 2.160 88 E HA -0.223 4.128 4.350 0.001 0.000 0.195 88 E C 1.568 178.247 176.600 0.133 0.000 0.991 88 E CA 0.926 57.403 56.400 0.129 0.000 0.810 88 E CB -0.346 29.407 29.700 0.090 0.000 0.742 88 E HN 0.525 nan 8.360 nan 0.000 0.466 89 F N 0.504 120.468 119.950 0.024 0.000 2.126 89 F HA -0.227 4.301 4.527 0.001 0.000 0.299 89 F C 1.719 177.439 175.800 -0.133 0.000 1.096 89 F CA 1.442 59.385 58.000 -0.095 0.000 1.255 89 F CB -0.169 38.706 39.000 -0.209 0.000 0.997 89 F HN -0.105 nan 8.300 nan 0.000 0.479 90 F N 0.474 120.448 119.950 0.041 0.000 2.187 90 F HA 0.026 4.553 4.527 0.001 0.000 0.295 90 F C 1.802 177.533 175.800 -0.115 0.000 1.091 90 F CA 0.674 58.637 58.000 -0.060 0.000 1.308 90 F CB -0.679 38.380 39.000 0.098 0.000 1.030 90 F HN -0.153 nan 8.300 nan 0.000 0.487 91 E N 0.000 120.284 120.200 0.141 0.000 2.725 91 E HA 0.000 4.351 4.350 0.001 0.000 0.291 91 E CA 0.000 56.428 56.400 0.047 0.000 0.976 91 E CB 0.000 29.733 29.700 0.055 0.000 0.812 91 E HN 0.000 nan 8.360 nan 0.000 0.440