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_J DATA FIRST_RESID 2 DATA SEQUENCE ACPLEKALDV MVSTFHKYSG KEGDKFKLNK SELKELLTRE LPSFLXXXTD DATA SEQUENCE EAAFQKLMSN LDSNRDNEVD FQEYCVFLSC IAMMCNEFFE GF 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 0.000 177.588 177.584 0.007 0.000 1.274 2 A CA 0.000 52.041 52.037 0.007 0.000 0.836 2 A CB 0.000 19.005 19.000 0.008 0.000 0.831 3 C N 1.664 120.969 119.300 0.008 0.000 2.814 3 C HA 0.518 4.978 4.460 0.000 0.000 0.269 3 C C -1.546 173.450 174.990 0.009 0.000 1.090 3 C CA -0.581 58.441 59.018 0.007 0.000 1.492 3 C CB 0.477 28.221 27.740 0.007 0.000 1.825 3 C HN 0.507 nan 8.230 nan 0.000 0.442 4 P HA -0.201 nan 4.420 nan 0.000 0.217 4 P C 1.784 179.090 177.300 0.009 0.000 1.162 4 P CA 1.125 64.230 63.100 0.009 0.000 0.901 4 P CB 0.171 31.874 31.700 0.005 0.000 0.793 5 L N 0.047 121.272 121.223 0.003 0.000 2.042 5 L HA -0.183 4.157 4.340 0.000 0.000 0.210 5 L C 2.108 178.984 176.870 0.011 0.000 1.076 5 L CA 1.924 56.765 54.840 0.002 0.000 0.749 5 L CB -1.343 40.712 42.059 -0.005 0.000 0.893 5 L HN -0.018 nan 8.230 nan 0.000 0.432 6 E N -0.983 119.225 120.200 0.013 0.000 2.150 6 E HA -0.236 4.114 4.350 0.000 0.000 0.193 6 E C 2.106 178.722 176.600 0.028 0.000 0.985 6 E CA 0.864 57.275 56.400 0.019 0.000 0.814 6 E CB -0.062 29.648 29.700 0.015 0.000 0.752 6 E HN 0.402 nan 8.360 nan 0.000 0.466 7 K N 0.526 120.941 120.400 0.025 0.000 2.155 7 K HA -0.072 4.248 4.320 0.000 0.000 0.203 7 K C 2.026 178.650 176.600 0.041 0.000 1.052 7 K CA 0.893 57.200 56.287 0.033 0.000 0.948 7 K CB 0.018 32.535 32.500 0.028 0.000 0.728 7 K HN 0.042 nan 8.250 nan 0.000 0.448 8 A N 1.179 124.019 122.820 0.033 0.000 1.930 8 A HA -0.090 4.230 4.320 0.000 0.000 0.217 8 A C 2.045 179.660 177.584 0.051 0.000 1.175 8 A CA 0.993 53.050 52.037 0.034 0.000 0.627 8 A CB -0.430 18.579 19.000 0.014 0.000 0.815 8 A HN 0.273 nan 8.150 nan 0.000 0.443 9 L N -0.485 120.768 121.223 0.051 0.000 2.141 9 L HA -0.158 4.182 4.340 0.000 0.000 0.209 9 L C 2.312 179.247 176.870 0.108 0.000 1.094 9 L CA 1.442 56.326 54.840 0.074 0.000 0.763 9 L CB -0.369 41.726 42.059 0.060 0.000 0.908 9 L HN 0.399 nan 8.230 nan 0.000 0.437 10 D N -0.197 120.257 120.400 0.090 0.000 2.103 10 D HA -0.141 4.499 4.640 0.000 0.000 0.199 10 D C 2.212 178.591 176.300 0.131 0.000 0.978 10 D CA 1.098 55.158 54.000 0.100 0.000 0.829 10 D CB 0.058 40.900 40.800 0.071 0.000 0.981 10 D HN 0.003 nan 8.370 nan 0.000 0.464 11 V N 0.608 120.592 119.914 0.115 0.000 2.332 11 V HA -0.276 3.844 4.120 0.000 0.000 0.248 11 V C 2.677 178.888 176.094 0.195 0.000 1.055 11 V CA 1.780 64.161 62.300 0.135 0.000 1.038 11 V CB -0.461 31.422 31.823 0.101 0.000 0.651 11 V HN 0.300 nan 8.190 nan 0.000 0.450 12 M N -1.096 118.621 119.600 0.195 0.000 2.117 12 M HA -0.152 4.328 4.480 0.000 0.000 0.262 12 M C 2.088 178.667 176.300 0.466 0.000 1.065 12 M CA 1.625 57.088 55.300 0.272 0.000 1.114 12 M CB -0.357 32.340 32.600 0.163 0.000 1.361 12 M HN 0.237 nan 8.290 nan 0.000 0.408 13 V N -1.111 119.047 119.914 0.406 0.000 2.346 13 V HA -0.153 3.967 4.120 0.000 0.000 0.244 13 V C 2.232 178.590 176.094 0.439 0.000 1.037 13 V CA 1.770 64.362 62.300 0.488 0.000 1.029 13 V CB -0.459 31.541 31.823 0.294 0.000 0.663 13 V HN 0.384 nan 8.190 nan 0.000 0.454 14 S N -0.053 115.838 115.700 0.319 0.000 2.368 14 S HA -0.188 4.283 4.470 0.000 0.000 0.224 14 S C 2.080 176.847 174.600 0.277 0.000 1.029 14 S CA 1.879 60.246 58.200 0.278 0.000 0.988 14 S CB -0.420 62.888 63.200 0.180 0.000 0.838 14 S HN 0.647 nan 8.310 nan 0.000 0.462 15 T N 1.952 116.680 114.554 0.291 0.000 2.788 15 T HA -0.066 4.284 4.350 0.000 0.000 0.268 15 T C 1.398 176.270 174.700 0.287 0.000 1.044 15 T CA 1.140 63.423 62.100 0.305 0.000 1.139 15 T CB -0.441 68.623 68.868 0.327 0.000 0.867 15 T HN 0.424 nan 8.240 nan 0.000 0.454 16 F N 1.948 121.906 119.950 0.013 0.000 2.069 16 F HA -0.227 4.300 4.527 0.000 0.000 0.298 16 F C 2.481 178.201 175.800 -0.135 0.000 1.113 16 F CA 1.613 59.416 58.000 -0.328 0.000 1.214 16 F CB -0.396 38.203 39.000 -0.668 0.000 0.978 16 F HN 0.269 nan 8.300 nan 0.000 0.474 17 H N 0.228 119.375 119.070 0.129 0.000 2.423 17 H HA -0.114 4.442 4.556 0.000 0.000 0.297 17 H C 2.281 177.565 175.328 -0.073 0.000 1.075 17 H CA 1.436 57.496 56.048 0.021 0.000 1.342 17 H CB -0.446 29.407 29.762 0.150 0.000 1.395 17 H HN 0.355 nan 8.280 nan 0.000 0.530 18 K N 0.512 120.942 120.400 0.050 0.000 2.160 18 K HA -0.194 4.126 4.320 0.000 0.000 0.206 18 K C 1.117 177.508 176.600 -0.348 0.000 1.047 18 K CA 1.563 57.761 56.287 -0.149 0.000 0.930 18 K CB 0.037 32.428 32.500 -0.181 0.000 0.720 18 K HN 0.265 nan 8.250 nan 0.000 0.450 19 Y N -0.496 119.715 120.300 -0.148 0.000 2.524 19 Y HA 0.023 4.574 4.550 0.001 0.000 0.270 19 Y C 2.569 178.317 175.900 -0.252 0.000 1.094 19 Y CA 0.555 58.549 58.100 -0.176 0.000 1.276 19 Y CB 0.387 38.751 38.460 -0.161 0.000 1.130 19 Y HN 0.174 nan 8.280 nan 0.000 0.536 20 S N -0.804 114.730 115.700 -0.277 0.000 2.406 20 S HA -0.053 4.417 4.470 0.000 0.000 0.228 20 S C 2.096 176.584 174.600 -0.187 0.000 1.020 20 S CA 0.990 58.975 58.200 -0.357 0.000 0.965 20 S CB -0.816 61.956 63.200 -0.714 0.000 0.798 20 S HN 0.374 nan 8.310 nan 0.000 0.488 21 G N 1.050 109.764 108.800 -0.143 0.000 2.920 21 G HA2 0.114 4.074 3.960 0.000 0.000 0.208 21 G HA3 0.114 4.074 3.960 0.000 0.000 0.208 21 G C 1.302 176.129 174.900 -0.122 0.000 1.159 21 G CA -0.116 44.900 45.100 -0.141 0.000 0.784 21 G HN 0.503 nan 8.290 nan 0.000 0.535 22 K N 0.075 120.411 120.400 -0.106 0.000 2.001 22 K HA 0.019 4.339 4.320 0.000 0.000 0.208 22 K C 0.471 177.028 176.600 -0.071 0.000 1.048 22 K CA 0.960 57.197 56.287 -0.083 0.000 0.932 22 K CB 0.057 32.520 32.500 -0.061 0.000 0.715 22 K HN 0.427 nan 8.250 nan 0.000 0.437 23 E N -1.448 118.712 120.200 -0.067 0.000 2.393 23 E HA 0.418 4.768 4.350 0.000 0.000 0.273 23 E C -0.032 176.531 176.600 -0.061 0.000 0.918 23 E CA -0.606 55.761 56.400 -0.055 0.000 0.773 23 E CB 1.987 31.665 29.700 -0.036 0.000 1.275 23 E HN 0.198 nan 8.360 nan 0.000 0.451 24 G N 2.081 110.849 108.800 -0.053 0.000 2.596 24 G HA2 -0.319 3.642 3.960 0.000 0.000 0.295 24 G HA3 -0.319 3.642 3.960 0.000 0.000 0.295 24 G C -0.232 174.627 174.900 -0.068 0.000 1.240 24 G CA 0.329 45.401 45.100 -0.046 0.000 0.985 24 G HN 0.719 nan 8.290 nan 0.000 0.555 25 D N 1.203 121.573 120.400 -0.050 0.000 2.472 25 D HA 0.166 4.806 4.640 0.000 0.000 0.248 25 D C 1.664 177.881 176.300 -0.138 0.000 1.174 25 D CA -0.058 53.905 54.000 -0.061 0.000 0.883 25 D CB 0.764 41.574 40.800 0.017 0.000 1.149 25 D HN 0.313 nan 8.370 nan 0.000 0.488 26 K N 3.428 123.637 120.400 -0.319 0.000 2.288 26 K HA -0.077 4.243 4.320 0.000 0.000 0.201 26 K C 0.991 177.344 176.600 -0.413 0.000 1.048 26 K CA 0.715 56.711 56.287 -0.484 0.000 0.956 26 K CB -0.082 31.943 32.500 -0.792 0.000 0.746 26 K HN 0.448 nan 8.250 nan 0.000 0.461 27 F N 0.914 120.936 119.950 0.120 0.000 2.647 27 F HA 0.280 4.807 4.527 0.000 0.000 0.300 27 F C 0.046 176.006 175.800 0.267 0.000 1.106 27 F CA -0.394 57.749 58.000 0.239 0.000 1.313 27 F CB 0.128 39.275 39.000 0.245 0.000 1.007 27 F HN -0.268 nan 8.300 nan 0.000 0.536 28 K N 0.139 120.674 120.400 0.225 0.000 2.512 28 K HA 0.620 4.940 4.320 0.000 0.000 0.263 28 K C -1.206 175.401 176.600 0.012 0.000 0.966 28 K CA -0.804 55.612 56.287 0.214 0.000 0.851 28 K CB 2.764 35.376 32.500 0.187 0.000 1.395 28 K HN -0.111 nan 8.250 nan 0.000 0.440 29 L N 3.022 124.258 121.223 0.022 0.000 2.275 29 L HA 0.311 4.652 4.340 0.000 0.000 0.288 29 L C 0.019 176.886 176.870 -0.005 0.000 1.046 29 L CA -0.748 54.059 54.840 -0.055 0.000 0.805 29 L CB 0.615 42.642 42.059 -0.053 0.000 1.193 29 L HN 0.701 nan 8.230 nan 0.000 0.426 30 N N 2.176 120.865 118.700 -0.019 0.000 2.447 30 N HA 0.215 4.955 4.740 0.000 0.000 0.271 30 N C 0.458 175.960 175.510 -0.013 0.000 1.226 30 N CA -0.713 52.332 53.050 -0.007 0.000 0.980 30 N CB 0.700 39.182 38.487 -0.008 0.000 1.206 30 N HN 0.305 nan 8.380 nan 0.000 0.558 31 K N -0.674 119.720 120.400 -0.010 0.000 2.113 31 K HA -0.205 4.115 4.320 0.000 0.000 0.208 31 K C 1.716 178.307 176.600 -0.015 0.000 1.047 31 K CA 1.774 58.052 56.287 -0.014 0.000 0.928 31 K CB -0.258 32.236 32.500 -0.010 0.000 0.716 31 K HN 0.629 nan 8.250 nan 0.000 0.446 32 S N 0.957 116.652 115.700 -0.009 0.000 2.357 32 S HA -0.134 4.336 4.470 0.000 0.000 0.221 32 S C 1.672 176.273 174.600 0.002 0.000 1.031 32 S CA 1.172 59.370 58.200 -0.002 0.000 0.982 32 S CB -0.052 63.149 63.200 0.001 0.000 0.853 32 S HN 0.278 nan 8.310 nan 0.000 0.458 33 E N 0.491 120.690 120.200 -0.000 0.000 2.153 33 E HA -0.096 4.254 4.350 0.000 0.000 0.194 33 E C 1.984 178.560 176.600 -0.040 0.000 0.988 33 E CA 1.087 57.496 56.400 0.016 0.000 0.811 33 E CB -0.239 29.458 29.700 -0.005 0.000 0.746 33 E HN 0.440 nan 8.360 nan 0.000 0.466 34 L N 1.409 122.601 121.223 -0.051 0.000 2.109 34 L HA -0.093 4.247 4.340 0.000 0.000 0.207 34 L C 2.131 178.954 176.870 -0.077 0.000 1.086 34 L CA 1.743 56.540 54.840 -0.072 0.000 0.760 34 L CB -0.137 41.888 42.059 -0.056 0.000 0.910 34 L HN -0.140 nan 8.230 nan 0.000 0.437 35 K N -0.464 119.908 120.400 -0.047 0.000 2.057 35 K HA -0.201 4.119 4.320 0.000 0.000 0.207 35 K C 2.023 178.594 176.600 -0.048 0.000 1.049 35 K CA 1.725 57.993 56.287 -0.031 0.000 0.931 35 K CB -0.069 32.424 32.500 -0.011 0.000 0.714 35 K HN 0.439 nan 8.250 nan 0.000 0.440 36 E N 0.558 120.724 120.200 -0.055 0.000 2.051 36 E HA -0.212 4.138 4.350 0.000 0.000 0.192 36 E C 2.045 178.468 176.600 -0.294 0.000 0.991 36 E CA 1.295 57.659 56.400 -0.060 0.000 0.799 36 E CB -0.080 29.686 29.700 0.111 0.000 0.748 36 E HN 0.305 nan 8.360 nan 0.000 0.449 37 L N 0.695 121.581 121.223 -0.562 0.000 2.017 37 L HA -0.200 4.141 4.340 0.000 0.000 0.208 37 L C 2.198 178.905 176.870 -0.272 0.000 1.073 37 L CA 1.112 55.467 54.840 -0.808 0.000 0.745 37 L CB -0.090 41.573 42.059 -0.660 0.000 0.894 37 L HN 0.151 nan 8.230 nan 0.000 0.432 38 L N -0.627 120.533 121.223 -0.105 0.000 2.017 38 L HA -0.232 4.108 4.340 0.000 0.000 0.208 38 L C 2.510 179.404 176.870 0.040 0.000 1.073 38 L CA 2.003 56.868 54.840 0.042 0.000 0.745 38 L CB -0.941 41.181 42.059 0.106 0.000 0.894 38 L HN 0.269 nan 8.230 nan 0.000 0.432 39 T N -0.624 113.932 114.554 0.003 0.000 2.708 39 T HA -0.135 4.215 4.350 0.000 0.000 0.266 39 T C 1.956 176.672 174.700 0.027 0.000 1.037 39 T CA 1.229 63.343 62.100 0.023 0.000 1.146 39 T CB -0.118 68.760 68.868 0.018 0.000 0.865 39 T HN 0.311 nan 8.240 nan 0.000 0.435 40 R N 0.580 121.085 120.500 0.008 0.000 2.173 40 R HA 0.126 4.467 4.340 0.000 0.000 0.208 40 R C 1.847 178.181 176.300 0.056 0.000 1.035 40 R CA 0.721 56.852 56.100 0.052 0.000 1.004 40 R CB 0.124 30.495 30.300 0.118 0.000 0.917 40 R HN 0.362 nan 8.270 nan 0.000 0.462 41 E N 0.048 120.259 120.200 0.019 0.000 2.434 41 E HA 0.174 4.524 4.350 0.000 0.000 0.207 41 E C 0.788 177.422 176.600 0.057 0.000 0.929 41 E CA 0.307 56.737 56.400 0.050 0.000 1.001 41 E CB 0.859 30.585 29.700 0.043 0.000 1.016 41 E HN 0.176 nan 8.360 nan 0.000 0.502 42 L N 2.427 123.691 121.223 0.069 0.000 3.059 42 L HA 0.205 4.545 4.340 0.000 0.000 0.298 42 L C -1.752 175.205 176.870 0.144 0.000 1.304 42 L CA -0.914 53.988 54.840 0.102 0.000 0.855 42 L CB 1.102 43.232 42.059 0.119 0.000 1.266 42 L HN -0.132 nan 8.230 nan 0.000 0.572 43 P HA -0.100 nan 4.420 nan 0.000 0.221 43 P C 1.270 178.622 177.300 0.086 0.000 1.145 43 P CA 1.087 64.238 63.100 0.085 0.000 0.795 43 P CB 0.397 32.131 31.700 0.056 0.000 0.775 44 S N -1.110 114.648 115.700 0.097 0.000 2.436 44 S HA -0.046 4.425 4.470 0.000 0.000 0.228 44 S C 1.496 176.167 174.600 0.119 0.000 1.014 44 S CA 0.380 58.629 58.200 0.082 0.000 0.950 44 S CB -0.925 62.315 63.200 0.065 0.000 0.784 44 S HN 0.134 nan 8.310 nan 0.000 0.504 45 F N 1.879 121.842 119.950 0.023 0.000 2.128 45 F HA 0.247 4.775 4.527 0.000 0.000 0.295 45 F C 0.858 176.687 175.800 0.048 0.000 1.100 45 F CA 0.835 58.859 58.000 0.040 0.000 1.260 45 F CB -0.089 38.954 39.000 0.072 0.000 1.009 45 F HN 0.042 nan 8.300 nan 0.000 0.476 51 D N 1.894 122.287 120.400 -0.011 0.000 2.423 51 D HA 0.063 4.704 4.640 0.000 0.000 0.238 51 D C 1.071 177.365 176.300 -0.009 0.000 1.142 51 D CA 0.349 54.343 54.000 -0.010 0.000 0.884 51 D CB 1.620 42.412 40.800 -0.013 0.000 1.199 51 D HN 0.169 nan 8.370 nan 0.000 0.438 52 E N 2.740 122.936 120.200 -0.007 0.000 2.077 52 E HA -0.149 4.201 4.350 0.000 0.000 0.193 52 E C 1.797 178.393 176.600 -0.007 0.000 0.989 52 E CA 1.805 58.201 56.400 -0.006 0.000 0.800 52 E CB -0.281 29.416 29.700 -0.005 0.000 0.746 52 E HN 0.563 nan 8.360 nan 0.000 0.452 53 A N 0.810 123.625 122.820 -0.008 0.000 1.858 53 A HA -0.089 4.232 4.320 0.000 0.000 0.216 53 A C 2.462 180.041 177.584 -0.009 0.000 1.190 53 A CA 2.148 54.180 52.037 -0.008 0.000 0.617 53 A CB -1.183 17.812 19.000 -0.009 0.000 0.827 53 A HN 0.381 nan 8.150 nan 0.000 0.443 54 A N -1.983 120.829 122.820 -0.013 0.000 2.024 54 A HA -0.083 4.237 4.320 0.000 0.000 0.220 54 A C 2.251 179.830 177.584 -0.008 0.000 1.164 54 A CA 1.752 53.780 52.037 -0.016 0.000 0.643 54 A CB -1.017 17.966 19.000 -0.029 0.000 0.806 54 A HN 0.580 nan 8.150 nan 0.000 0.451 55 F N -0.947 118.999 119.950 -0.007 0.000 2.146 55 F HA -0.148 4.379 4.527 0.000 0.000 0.298 55 F C 2.917 178.711 175.800 -0.010 0.000 1.096 55 F CA 1.875 59.873 58.000 -0.004 0.000 1.275 55 F CB -0.533 38.464 39.000 -0.005 0.000 1.008 55 F HN 0.450 nan 8.300 nan 0.000 0.480 56 Q N 0.457 120.251 119.800 -0.009 0.000 2.084 56 Q HA -0.190 4.150 4.340 0.000 0.000 0.202 56 Q C 2.198 178.192 176.000 -0.010 0.000 0.978 56 Q CA 1.983 57.780 55.803 -0.010 0.000 0.844 56 Q CB -0.829 27.904 28.738 -0.007 0.000 0.898 56 Q HN 0.615 nan 8.270 nan 0.000 0.426 57 K N -0.415 119.981 120.400 -0.006 0.000 2.147 57 K HA -0.154 4.166 4.320 0.000 0.000 0.205 57 K C 2.013 178.612 176.600 -0.001 0.000 1.049 57 K CA 0.984 57.270 56.287 -0.001 0.000 0.936 57 K CB -0.137 32.364 32.500 0.001 0.000 0.722 57 K HN 0.159 nan 8.250 nan 0.000 0.446 58 L N 0.874 122.095 121.223 -0.003 0.000 2.044 58 L HA -0.061 4.279 4.340 0.000 0.000 0.205 58 L C 2.327 179.158 176.870 -0.065 0.000 1.075 58 L CA 1.590 56.420 54.840 -0.017 0.000 0.747 58 L CB -0.565 41.494 42.059 -0.000 0.000 0.903 58 L HN 0.284 nan 8.230 nan 0.000 0.435 59 M N -1.199 118.367 119.600 -0.057 0.000 2.202 59 M HA -0.177 4.303 4.480 0.000 0.000 0.262 59 M C 2.421 178.698 176.300 -0.039 0.000 1.063 59 M CA 2.059 57.324 55.300 -0.059 0.000 1.097 59 M CB -0.814 31.764 32.600 -0.037 0.000 1.382 59 M HN 0.380 nan 8.290 nan 0.000 0.413 60 S N 0.100 115.785 115.700 -0.024 0.000 2.345 60 S HA -0.128 4.342 4.470 0.000 0.000 0.220 60 S C 1.803 176.396 174.600 -0.012 0.000 1.031 60 S CA 1.677 59.870 58.200 -0.013 0.000 0.996 60 S CB -0.405 62.792 63.200 -0.005 0.000 0.882 60 S HN 0.658 nan 8.310 nan 0.000 0.445 61 N N 1.634 120.327 118.700 -0.012 0.000 2.104 61 N HA -0.024 4.717 4.740 0.000 0.000 0.190 61 N C 1.683 177.184 175.510 -0.016 0.000 1.024 61 N CA 1.139 54.187 53.050 -0.004 0.000 0.853 61 N CB -0.522 37.973 38.487 0.013 0.000 1.008 61 N HN 0.368 nan 8.380 nan 0.000 0.424 62 L N 0.122 121.313 121.223 -0.053 0.000 2.179 62 L HA -0.021 4.319 4.340 0.000 0.000 0.208 62 L C 0.362 177.219 176.870 -0.021 0.000 1.096 62 L CA 0.830 55.632 54.840 -0.064 0.000 0.779 62 L CB -0.787 41.173 42.059 -0.164 0.000 0.922 62 L HN 0.095 nan 8.230 nan 0.000 0.443 63 D N 0.218 120.609 120.400 -0.016 0.000 2.551 63 D HA 0.008 4.648 4.640 0.000 0.000 0.223 63 D C 1.381 177.687 176.300 0.010 0.000 1.144 63 D CA 0.051 54.053 54.000 0.004 0.000 1.025 63 D CB 0.556 41.359 40.800 0.005 0.000 1.085 63 D HN 0.103 nan 8.370 nan 0.000 0.506 64 S N 2.111 117.819 115.700 0.013 0.000 2.461 64 S HA -0.157 4.314 4.470 0.000 0.000 0.228 64 S C 1.461 176.071 174.600 0.016 0.000 1.005 64 S CA 0.097 58.305 58.200 0.013 0.000 0.942 64 S CB -0.242 62.966 63.200 0.013 0.000 0.776 64 S HN 0.487 nan 8.310 nan 0.000 0.514 65 N N 1.257 119.970 118.700 0.021 0.000 2.322 65 N HA 0.042 4.782 4.740 0.000 0.000 0.194 65 N C 0.140 175.664 175.510 0.022 0.000 1.126 65 N CA -0.151 52.913 53.050 0.023 0.000 0.845 65 N CB -0.620 37.885 38.487 0.029 0.000 0.976 65 N HN 0.056 nan 8.380 nan 0.000 0.475 66 R N 0.881 121.393 120.500 0.019 0.000 3.416 66 R HA -0.132 4.208 4.340 0.000 0.000 0.263 66 R C -0.842 175.470 176.300 0.020 0.000 1.053 66 R CA 1.136 57.246 56.100 0.017 0.000 0.705 66 R CB -2.289 28.019 30.300 0.013 0.000 1.124 66 R HN 0.698 nan 8.270 nan 0.000 0.444 67 D N -1.412 119.003 120.400 0.026 0.000 2.491 67 D HA 0.087 4.727 4.640 0.000 0.000 0.228 67 D C 0.569 176.885 176.300 0.027 0.000 1.183 67 D CA -0.376 53.641 54.000 0.028 0.000 0.827 67 D CB -0.011 40.812 40.800 0.037 0.000 0.989 67 D HN 0.233 nan 8.370 nan 0.000 0.494 68 N N -0.013 118.700 118.700 0.021 0.000 2.815 68 N HA -0.218 4.522 4.740 0.000 0.000 0.247 68 N C -0.993 174.529 175.510 0.020 0.000 1.030 68 N CA 1.407 54.467 53.050 0.016 0.000 0.881 68 N CB -0.559 37.936 38.487 0.013 0.000 1.134 68 N HN 0.632 nan 8.380 nan 0.000 0.582 69 E N -1.419 118.801 120.200 0.033 0.000 2.416 69 E HA 0.509 4.859 4.350 0.000 0.000 0.273 69 E C -0.942 175.699 176.600 0.068 0.000 0.935 69 E CA -0.954 55.473 56.400 0.045 0.000 0.784 69 E CB 2.037 31.770 29.700 0.055 0.000 1.301 69 E HN -0.092 nan 8.360 nan 0.000 0.454 70 V N 2.906 122.877 119.914 0.095 0.000 2.311 70 V HA 0.105 4.225 4.120 0.000 0.000 0.275 70 V C -0.326 175.922 176.094 0.257 0.000 1.022 70 V CA -0.597 61.787 62.300 0.139 0.000 0.830 70 V CB 0.611 32.512 31.823 0.129 0.000 1.012 70 V HN 0.629 nan 8.190 nan 0.000 0.452 71 D N 2.958 123.479 120.400 0.203 0.000 2.433 71 D HA 0.093 4.733 4.640 0.000 0.000 0.255 71 D C 1.055 177.390 176.300 0.059 0.000 1.226 71 D CA -0.734 53.413 54.000 0.245 0.000 1.015 71 D CB 0.677 41.582 40.800 0.174 0.000 1.091 71 D HN 0.233 nan 8.370 nan 0.000 0.527 72 F N -0.394 119.365 119.950 -0.317 0.000 2.126 72 F HA -0.166 4.361 4.527 0.000 0.000 0.299 72 F C 2.394 178.043 175.800 -0.253 0.000 1.096 72 F CA 1.693 59.235 58.000 -0.763 0.000 1.255 72 F CB -0.083 38.512 39.000 -0.675 0.000 0.997 72 F HN 0.367 nan 8.300 nan 0.000 0.479 73 Q N 0.058 119.835 119.800 -0.037 0.000 2.050 73 Q HA -0.236 4.104 4.340 0.000 0.000 0.202 73 Q C 2.094 178.039 176.000 -0.092 0.000 0.980 73 Q CA 2.062 57.834 55.803 -0.051 0.000 0.840 73 Q CB -0.179 28.575 28.738 0.028 0.000 0.898 73 Q HN 0.542 nan 8.270 nan 0.000 0.424 74 E N -0.687 119.495 120.200 -0.030 0.000 2.204 74 E HA -0.213 4.137 4.350 0.000 0.000 0.195 74 E C 1.565 178.177 176.600 0.021 0.000 0.990 74 E CA 0.880 57.281 56.400 0.003 0.000 0.821 74 E CB -0.128 29.594 29.700 0.036 0.000 0.750 74 E HN 0.397 nan 8.360 nan 0.000 0.477 75 Y N 0.837 121.014 120.300 -0.206 0.000 2.133 75 Y HA -0.259 4.291 4.550 0.000 0.000 0.287 75 Y C 2.278 178.016 175.900 -0.269 0.000 1.134 75 Y CA 1.249 59.227 58.100 -0.203 0.000 1.133 75 Y CB -0.618 37.585 38.460 -0.429 0.000 0.987 75 Y HN 0.012 nan 8.280 nan 0.000 0.502 76 C N -0.443 118.552 119.300 -0.508 0.000 2.391 76 C HA -0.235 4.225 4.460 0.000 0.000 0.276 76 C C 2.812 177.630 174.990 -0.287 0.000 1.217 76 C CA 1.305 60.042 59.018 -0.468 0.000 1.766 76 C CB -1.416 26.109 27.740 -0.358 0.000 2.046 76 C HN 0.542 nan 8.230 nan 0.000 0.475 77 V N 0.189 120.004 119.914 -0.165 0.000 2.307 77 V HA -0.197 3.923 4.120 0.000 0.000 0.245 77 V C 2.091 178.143 176.094 -0.071 0.000 1.045 77 V CA 2.242 64.489 62.300 -0.088 0.000 1.024 77 V CB -0.884 30.921 31.823 -0.030 0.000 0.651 77 V HN 0.509 nan 8.190 nan 0.000 0.449 78 F N 0.667 120.482 119.950 -0.225 0.000 2.091 78 F HA -0.215 4.312 4.527 0.000 0.000 0.299 78 F C 2.059 177.663 175.800 -0.326 0.000 1.103 78 F CA 1.662 59.512 58.000 -0.251 0.000 1.228 78 F CB -0.529 38.328 39.000 -0.238 0.000 0.984 78 F HN 0.024 nan 8.300 nan 0.000 0.477 79 L N -0.822 119.999 121.223 -0.670 0.000 2.046 79 L HA -0.221 4.120 4.340 0.000 0.000 0.208 79 L C 2.591 179.184 176.870 -0.461 0.000 1.077 79 L CA 1.497 55.897 54.840 -0.733 0.000 0.747 79 L CB -1.060 40.584 42.059 -0.692 0.000 0.896 79 L HN 0.107 nan 8.230 nan 0.000 0.432 80 S N -0.816 114.692 115.700 -0.319 0.000 2.370 80 S HA -0.261 4.209 4.470 0.000 0.000 0.226 80 S C 2.136 176.635 174.600 -0.169 0.000 1.033 80 S CA 1.564 59.645 58.200 -0.199 0.000 1.011 80 S CB -0.537 62.579 63.200 -0.140 0.000 0.852 80 S HN 0.569 nan 8.310 nan 0.000 0.457 81 C N 1.507 120.702 119.300 -0.176 0.000 2.413 81 C HA -0.043 4.418 4.460 0.000 0.000 0.276 81 C C 2.382 177.287 174.990 -0.141 0.000 1.248 81 C CA 0.533 59.483 59.018 -0.112 0.000 1.742 81 C CB -1.491 26.220 27.740 -0.048 0.000 2.017 81 C HN 0.594 nan 8.230 nan 0.000 0.481 82 I N 1.417 121.806 120.570 -0.301 0.000 2.179 82 I HA -0.178 3.992 4.170 0.000 0.000 0.242 82 I C 2.911 178.945 176.117 -0.139 0.000 1.088 82 I CA 1.665 62.806 61.300 -0.263 0.000 1.357 82 I CB -0.686 37.020 38.000 -0.490 0.000 1.051 82 I HN 0.421 nan 8.210 nan 0.000 0.409 83 A N 0.374 123.098 122.820 -0.160 0.000 1.892 83 A HA -0.314 4.006 4.320 0.000 0.000 0.218 83 A C 2.255 179.826 177.584 -0.022 0.000 1.188 83 A CA 2.147 54.133 52.037 -0.085 0.000 0.631 83 A CB -0.687 18.252 19.000 -0.103 0.000 0.822 83 A HN 0.314 nan 8.150 nan 0.000 0.447 84 M N -1.343 118.240 119.600 -0.029 0.000 2.089 84 M HA -0.214 4.266 4.480 0.000 0.000 0.257 84 M C 2.177 178.512 176.300 0.057 0.000 1.071 84 M CA 1.777 57.085 55.300 0.014 0.000 1.096 84 M CB -0.577 32.025 32.600 0.003 0.000 1.330 84 M HN 0.356 nan 8.290 nan 0.000 0.403 85 M N -0.967 118.664 119.600 0.053 0.000 2.065 85 M HA -0.251 4.230 4.480 0.000 0.000 0.259 85 M C 2.461 178.841 176.300 0.134 0.000 1.071 85 M CA 1.707 57.063 55.300 0.094 0.000 1.109 85 M CB -1.962 30.693 32.600 0.091 0.000 1.313 85 M HN 0.364 nan 8.290 nan 0.000 0.408 86 C N 0.479 119.843 119.300 0.107 0.000 2.401 86 C HA -0.196 4.264 4.460 0.000 0.000 0.276 86 C C 2.593 177.748 174.990 0.275 0.000 1.233 86 C CA 1.494 60.598 59.018 0.144 0.000 1.753 86 C CB -1.604 26.190 27.740 0.090 0.000 2.029 86 C HN 0.655 nan 8.230 nan 0.000 0.478 87 N N 0.826 119.664 118.700 0.229 0.000 2.223 87 N HA -0.129 4.611 4.740 0.000 0.000 0.185 87 N C 1.681 177.372 175.510 0.302 0.000 1.016 87 N CA 1.266 54.480 53.050 0.274 0.000 0.863 87 N CB -0.286 38.279 38.487 0.129 0.000 0.983 87 N HN 0.466 nan 8.380 nan 0.000 0.429 88 E N -0.353 120.000 120.200 0.256 0.000 2.160 88 E HA -0.201 4.149 4.350 0.000 0.000 0.195 88 E C 1.664 178.417 176.600 0.256 0.000 0.991 88 E CA 0.589 57.152 56.400 0.271 0.000 0.810 88 E CB -0.491 29.387 29.700 0.296 0.000 0.742 88 E HN 0.566 nan 8.360 nan 0.000 0.466 89 F N 0.502 120.509 119.950 0.096 0.000 2.126 89 F HA -0.236 4.291 4.527 0.001 0.000 0.299 89 F C 1.986 177.652 175.800 -0.224 0.000 1.096 89 F CA 1.386 59.322 58.000 -0.105 0.000 1.255 89 F CB -0.285 38.616 39.000 -0.163 0.000 0.997 89 F HN -0.112 nan 8.300 nan 0.000 0.479 90 F N 0.607 120.658 119.950 0.168 0.000 2.206 90 F HA -0.047 4.480 4.527 0.000 0.000 0.298 90 F C 2.132 177.854 175.800 -0.131 0.000 1.090 90 F CA 1.361 59.367 58.000 0.009 0.000 1.323 90 F CB -0.663 38.415 39.000 0.130 0.000 1.028 90 F HN -0.059 nan 8.300 nan 0.000 0.492 91 E N 0.378 120.641 120.200 0.104 0.000 2.382 91 E HA 0.114 4.465 4.350 0.000 0.000 0.190 91 E C 1.189 177.741 176.600 -0.080 0.000 1.125 91 E CA 0.054 56.478 56.400 0.040 0.000 0.929 91 E CB -0.575 29.180 29.700 0.091 0.000 1.053 91 E HN 0.315 nan 8.360 nan 0.000 0.475 92 G N 1.782 110.411 108.800 -0.285 0.000 2.318 92 G HA2 -0.301 3.659 3.960 0.000 0.000 0.272 92 G HA3 -0.301 3.659 3.960 0.000 0.000 0.272 92 G C -0.003 174.700 174.900 -0.329 0.000 0.845 92 G CA 0.602 45.397 45.100 -0.508 0.000 1.153 92 G HN 0.329 nan 8.290 nan 0.000 0.460 93 F N 0.000 119.924 119.950 -0.044 0.000 2.286 93 F HA 0.000 4.527 4.527 0.000 0.000 0.279 93 F CA 0.000 57.988 58.000 -0.020 0.000 1.383 93 F CB 0.000 38.985 39.000 -0.025 0.000 1.145 93 F HN 0.000 nan 8.300 nan 0.000 0.574