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 1cch_1_A DATA FIRST_RESID 1 DATA SEQUENCE QDGEALFKSK PCAACHSVDT KMVGPALKEV AAKNAGVEGA ADTLALHIKN DATA SEQUENCE GSQGVWGPIP MPPNPVTEEE AKILAEWVLS LK 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 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.973 176.000 -0.045 0.000 1.003 1 Q CA 0.000 55.786 55.803 -0.029 0.000 1.022 1 Q CB 0.000 28.730 28.738 -0.014 0.000 1.108 2 D N -0.096 120.287 120.400 -0.027 0.000 2.755 2 D HA 0.461 4.835 4.640 -0.444 0.000 0.257 2 D C 0.838 177.115 176.300 -0.039 0.000 1.291 2 D CA 0.709 54.693 54.000 -0.027 0.000 0.836 2 D CB 0.393 41.195 40.800 0.004 0.000 1.059 2 D HN 0.334 nan 8.370 nan 0.000 0.486 3 G N -0.571 108.146 108.800 -0.139 0.000 3.990 3 G HA2 -0.125 3.568 3.960 -0.444 0.000 0.204 3 G HA3 -0.125 3.568 3.960 -0.444 0.000 0.204 3 G C 1.063 175.440 174.900 -0.873 0.000 1.420 3 G CA -0.170 44.778 45.100 -0.255 0.000 0.942 3 G HN 0.187 nan 8.290 nan 0.000 0.606 4 E N 0.850 120.474 120.200 -0.960 0.000 2.072 4 E HA 0.019 4.103 4.350 -0.444 0.000 0.190 4 E C 2.705 178.984 176.600 -0.534 0.000 0.982 4 E CA 1.133 56.880 56.400 -1.089 0.000 0.803 4 E CB -0.032 29.460 29.700 -0.346 0.000 0.755 4 E HN 0.328 nan 8.360 nan 0.000 0.453 5 A N 1.400 124.031 122.820 -0.314 0.000 1.917 5 A HA -0.194 3.860 4.320 -0.444 0.000 0.219 5 A C 2.238 179.707 177.584 -0.191 0.000 1.182 5 A CA 1.138 53.057 52.037 -0.197 0.000 0.633 5 A CB -0.717 18.204 19.000 -0.131 0.000 0.819 5 A HN 0.275 nan 8.150 nan 0.000 0.448 6 L N -1.958 119.142 121.223 -0.205 0.000 2.012 6 L HA -0.181 3.893 4.340 -0.444 0.000 0.210 6 L C 2.479 179.299 176.870 -0.083 0.000 1.073 6 L CA 1.622 56.386 54.840 -0.127 0.000 0.748 6 L CB -0.578 41.417 42.059 -0.108 0.000 0.891 6 L HN 0.505 nan 8.230 nan 0.000 0.431 7 F N 1.087 120.814 119.950 -0.371 0.000 2.236 7 F HA -0.249 4.074 4.527 -0.341 0.000 0.302 7 F C 2.354 178.056 175.800 -0.163 0.000 1.073 7 F CA 1.382 59.214 58.000 -0.280 0.000 1.336 7 F CB -0.336 38.351 39.000 -0.521 0.000 1.040 7 F HN -0.036 nan 8.300 nan 0.000 0.507 8 K N 0.042 120.260 120.400 -0.302 0.000 1.965 8 K HA -0.103 3.951 4.320 -0.444 0.000 0.214 8 K C 2.195 178.660 176.600 -0.225 0.000 1.042 8 K CA 1.583 57.666 56.287 -0.340 0.000 0.950 8 K CB -1.005 31.363 32.500 -0.220 0.000 0.733 8 K HN 0.146 nan 8.250 nan 0.000 0.441 9 S N 1.394 117.011 115.700 -0.140 0.000 2.423 9 S HA -0.096 4.108 4.470 -0.444 0.000 0.238 9 S C 0.601 175.161 174.600 -0.068 0.000 1.028 9 S CA 1.256 59.403 58.200 -0.090 0.000 1.000 9 S CB -0.095 63.067 63.200 -0.064 0.000 0.797 9 S HN 0.160 nan 8.310 nan 0.000 0.487 10 K N 1.902 122.269 120.400 -0.055 0.000 2.297 10 K HA 0.209 4.263 4.320 -0.444 0.000 0.286 10 K C -2.072 174.525 176.600 -0.005 0.000 1.053 10 K CA -2.663 53.631 56.287 0.013 0.000 0.940 10 K CB 0.179 32.743 32.500 0.107 0.000 1.019 10 K HN -0.016 nan 8.250 nan 0.000 0.475 11 P HA -0.105 nan 4.420 nan 0.000 0.231 11 P C 0.332 177.688 177.300 0.094 0.000 1.154 11 P CA 0.678 63.789 63.100 0.019 0.000 0.762 11 P CB -0.160 31.559 31.700 0.031 0.000 0.790 12 C N -0.538 118.884 119.300 0.204 0.000 2.403 12 C HA -0.078 4.116 4.460 -0.444 0.000 0.282 12 C C 2.876 178.208 174.990 0.569 0.000 1.297 12 C CA 1.044 60.341 59.018 0.466 0.000 1.785 12 C CB -1.919 26.184 27.740 0.606 0.000 1.963 12 C HN 0.288 nan 8.230 nan 0.000 0.507 13 A N 0.653 123.496 122.820 0.038 0.000 1.968 13 A HA 0.248 4.302 4.320 -0.444 0.000 0.217 13 A C 2.399 179.978 177.584 -0.009 0.000 1.169 13 A CA 1.542 53.441 52.037 -0.231 0.000 0.638 13 A CB -0.761 17.776 19.000 -0.772 0.000 0.812 13 A HN 0.551 nan 8.150 nan 0.000 0.446 14 A N -1.375 121.436 122.820 -0.015 0.000 1.940 14 A HA -0.191 3.863 4.320 -0.444 0.000 0.219 14 A C 2.222 179.817 177.584 0.019 0.000 1.176 14 A CA 1.943 53.977 52.037 -0.004 0.000 0.631 14 A CB -0.884 18.113 19.000 -0.004 0.000 0.814 14 A HN 0.572 nan 8.150 nan 0.000 0.446 15 C N -2.816 116.516 119.300 0.053 0.000 2.393 15 C HA 0.297 4.491 4.460 -0.444 0.000 0.332 15 C C 1.520 176.479 174.990 -0.050 0.000 1.423 15 C CA -0.516 58.486 59.018 -0.028 0.000 2.097 15 C CB -0.719 26.977 27.740 -0.074 0.000 2.274 15 C HN 0.601 nan 8.230 nan 0.000 0.570 16 H N 0.210 119.354 119.070 0.123 0.000 2.309 16 H HA 0.448 4.959 4.556 -0.075 0.000 0.341 16 H C -0.089 175.382 175.328 0.238 0.000 1.677 16 H CA 0.814 56.945 56.048 0.139 0.000 1.440 16 H CB 0.838 30.692 29.762 0.153 0.000 1.693 16 H HN 0.304 nan 8.280 nan 0.000 0.608 17 S N -1.146 114.794 115.700 0.401 0.000 2.752 17 S HA 0.212 4.416 4.470 -0.444 0.000 0.284 17 S C 0.372 175.186 174.600 0.357 0.000 1.189 17 S CA -0.442 57.969 58.200 0.350 0.000 0.835 17 S CB 1.773 65.073 63.200 0.166 0.000 1.192 17 S HN 0.359 nan 8.310 nan 0.000 0.506 18 V N 0.021 120.127 119.914 0.319 0.000 3.219 18 V HA 0.294 4.148 4.120 -0.444 0.000 0.240 18 V C -0.010 176.161 176.094 0.129 0.000 1.222 18 V CA 0.979 63.439 62.300 0.266 0.000 1.181 18 V CB 0.734 32.793 31.823 0.393 0.000 0.941 18 V HN 0.902 nan 8.190 nan 0.000 0.471 19 D N -1.161 119.308 120.400 0.115 0.000 2.599 19 D HA 0.304 4.678 4.640 -0.444 0.000 0.249 19 D C 0.386 176.718 176.300 0.054 0.000 1.313 19 D CA 0.606 54.646 54.000 0.068 0.000 0.815 19 D CB 0.791 41.631 40.800 0.067 0.000 1.077 19 D HN 0.469 nan 8.370 nan 0.000 0.492 20 T N -1.449 113.141 114.554 0.060 0.000 2.631 20 T HA 0.400 4.484 4.350 -0.444 0.000 0.217 20 T C -1.169 173.554 174.700 0.039 0.000 0.958 20 T CA -0.714 61.412 62.100 0.044 0.000 1.308 20 T CB 1.423 70.318 68.868 0.044 0.000 1.866 20 T HN -0.087 nan 8.240 nan 0.000 0.429 21 K N -0.739 119.682 120.400 0.035 0.000 2.991 21 K HA 0.378 4.432 4.320 -0.444 0.000 0.309 21 K C -1.224 175.377 176.600 0.003 0.000 1.122 21 K CA -0.265 56.032 56.287 0.016 0.000 0.879 21 K CB 0.874 33.374 32.500 -0.000 0.000 1.418 21 K HN 0.542 nan 8.250 nan 0.000 0.369 22 M N 0.353 119.940 119.600 -0.022 0.000 1.788 22 M HA 0.080 4.294 4.480 -0.444 0.000 0.181 22 M C 0.783 177.053 176.300 -0.051 0.000 1.472 22 M CA 0.201 55.485 55.300 -0.026 0.000 0.866 22 M CB 1.019 33.608 32.600 -0.019 0.000 1.577 22 M HN 0.338 nan 8.290 nan 0.000 0.593 23 V N -0.386 119.470 119.914 -0.097 0.000 2.950 23 V HA 0.354 4.208 4.120 -0.444 0.000 0.231 23 V C 1.021 177.012 176.094 -0.171 0.000 1.205 23 V CA 0.839 63.069 62.300 -0.116 0.000 1.239 23 V CB 0.772 32.518 31.823 -0.128 0.000 1.050 23 V HN 0.413 nan 8.190 nan 0.000 0.498 24 G N 1.045 109.648 108.800 -0.328 0.000 2.488 24 G HA2 0.537 4.231 3.960 -0.444 0.000 0.318 24 G HA3 0.537 4.231 3.960 -0.444 0.000 0.318 24 G C -2.921 171.796 174.900 -0.304 0.000 1.188 24 G CA -1.403 43.453 45.100 -0.407 0.000 0.944 24 G HN 0.181 nan 8.290 nan 0.000 0.495 25 P HA 0.270 nan 4.420 nan 0.000 0.266 25 P C 0.206 177.373 177.300 -0.221 0.000 1.215 25 P CA -0.131 62.723 63.100 -0.410 0.000 0.763 25 P CB 0.658 31.668 31.700 -1.150 0.000 0.806 26 A N 4.523 127.284 122.820 -0.098 0.000 2.587 26 A HA -0.041 4.013 4.320 -0.444 0.000 0.235 26 A C 1.765 179.281 177.584 -0.113 0.000 1.044 26 A CA -0.025 51.995 52.037 -0.027 0.000 0.754 26 A CB -0.553 18.444 19.000 -0.005 0.000 0.968 26 A HN 0.642 nan 8.150 nan 0.000 0.509 27 L N 1.747 122.875 121.223 -0.158 0.000 2.283 27 L HA -0.314 3.760 4.340 -0.444 0.000 0.217 27 L C 2.565 179.297 176.870 -0.229 0.000 1.104 27 L CA 2.295 56.965 54.840 -0.283 0.000 0.772 27 L CB -0.781 41.010 42.059 -0.445 0.000 0.899 27 L HN 1.018 nan 8.230 nan 0.000 0.439 28 K N -0.025 120.277 120.400 -0.162 0.000 2.025 28 K HA -0.185 3.868 4.320 -0.444 0.000 0.207 28 K C 1.908 178.470 176.600 -0.063 0.000 1.049 28 K CA 1.223 57.438 56.287 -0.119 0.000 0.933 28 K CB -0.318 32.141 32.500 -0.070 0.000 0.714 28 K HN 0.227 nan 8.250 nan 0.000 0.438 29 E N 0.967 121.143 120.200 -0.040 0.000 2.152 29 E HA -0.090 3.994 4.350 -0.444 0.000 0.192 29 E C 2.037 178.711 176.600 0.123 0.000 0.983 29 E CA 0.682 57.107 56.400 0.043 0.000 0.818 29 E CB 0.204 29.931 29.700 0.045 0.000 0.758 29 E HN 0.193 nan 8.360 nan 0.000 0.467 30 V N 0.880 120.782 119.914 -0.021 0.000 2.453 30 V HA -0.196 3.658 4.120 -0.444 0.000 0.247 30 V C 2.345 178.505 176.094 0.110 0.000 1.048 30 V CA 1.561 63.917 62.300 0.093 0.000 1.049 30 V CB -0.369 31.341 31.823 -0.189 0.000 0.672 30 V HN 0.299 nan 8.190 nan 0.000 0.457 31 A N -0.148 122.657 122.820 -0.025 0.000 1.978 31 A HA -0.140 3.913 4.320 -0.444 0.000 0.220 31 A C 2.332 179.914 177.584 -0.003 0.000 1.170 31 A CA 2.065 54.069 52.037 -0.055 0.000 0.636 31 A CB -0.607 18.309 19.000 -0.140 0.000 0.810 31 A HN 0.593 nan 8.150 nan 0.000 0.448 32 A N -1.105 121.732 122.820 0.028 0.000 2.016 32 A HA -0.007 4.047 4.320 -0.444 0.000 0.217 32 A C 2.047 179.666 177.584 0.058 0.000 1.162 32 A CA 1.431 53.489 52.037 0.034 0.000 0.662 32 A CB -0.198 18.826 19.000 0.040 0.000 0.812 32 A HN 0.277 nan 8.150 nan 0.000 0.450 33 K N 0.381 120.857 120.400 0.128 0.000 2.103 33 K HA 0.030 4.084 4.320 -0.444 0.000 0.204 33 K C 0.630 177.262 176.600 0.054 0.000 1.052 33 K CA 0.824 57.168 56.287 0.095 0.000 0.945 33 K CB -0.220 32.404 32.500 0.207 0.000 0.722 33 K HN 0.427 nan 8.250 nan 0.000 0.443 34 N N 0.317 119.064 118.700 0.077 0.000 2.235 34 N HA 0.105 4.579 4.740 -0.444 0.000 0.209 34 N C 1.018 176.531 175.510 0.005 0.000 1.122 34 N CA 0.201 53.272 53.050 0.035 0.000 0.845 34 N CB 0.802 39.319 38.487 0.049 0.000 1.004 34 N HN 0.047 nan 8.380 nan 0.000 0.499 35 A N 1.137 123.958 122.820 0.002 0.000 1.834 35 A HA -0.045 4.009 4.320 -0.444 0.000 0.216 35 A C 2.284 179.859 177.584 -0.016 0.000 1.203 35 A CA 2.016 54.044 52.037 -0.015 0.000 0.621 35 A CB -1.362 17.630 19.000 -0.014 0.000 0.841 35 A HN 0.287 nan 8.150 nan 0.000 0.446 36 G N -1.185 107.607 108.800 -0.013 0.000 2.550 36 G HA2 -0.118 3.575 3.960 -0.444 0.000 0.222 36 G HA3 -0.118 3.575 3.960 -0.444 0.000 0.222 36 G C 1.026 175.917 174.900 -0.016 0.000 1.113 36 G CA 1.269 46.359 45.100 -0.015 0.000 0.748 36 G HN 0.948 nan 8.290 nan 0.000 0.585 37 V N 1.026 120.930 119.914 -0.015 0.000 2.224 37 V HA 0.290 4.144 4.120 -0.444 0.000 0.289 37 V C 1.379 177.462 176.094 -0.019 0.000 1.518 37 V CA -0.054 62.236 62.300 -0.017 0.000 1.533 37 V CB -0.140 31.673 31.823 -0.017 0.000 1.460 37 V HN 0.486 nan 8.190 nan 0.000 0.515 38 E N 3.141 123.329 120.200 -0.020 0.000 2.187 38 E HA -0.187 3.897 4.350 -0.444 0.000 0.199 38 E C 1.799 178.386 176.600 -0.022 0.000 1.004 38 E CA 1.306 57.692 56.400 -0.023 0.000 0.813 38 E CB 0.026 29.713 29.700 -0.021 0.000 0.736 38 E HN 0.821 nan 8.360 nan 0.000 0.468 39 G N -0.397 108.391 108.800 -0.021 0.000 3.332 39 G HA2 0.146 3.840 3.960 -0.444 0.000 0.242 39 G HA3 0.146 3.840 3.960 -0.444 0.000 0.242 39 G C 0.970 175.853 174.900 -0.029 0.000 1.276 39 G CA 0.394 45.481 45.100 -0.022 0.000 0.988 39 G HN 0.221 nan 8.290 nan 0.000 0.517 40 A N 0.057 122.859 122.820 -0.030 0.000 2.208 40 A HA 0.539 4.593 4.320 -0.444 0.000 0.209 40 A C 2.506 180.062 177.584 -0.046 0.000 1.161 40 A CA 1.208 53.222 52.037 -0.039 0.000 0.782 40 A CB -0.082 18.905 19.000 -0.022 0.000 0.816 40 A HN 0.524 nan 8.150 nan 0.000 0.477 41 A N 0.202 123.000 122.820 -0.036 0.000 1.940 41 A HA -0.200 3.854 4.320 -0.444 0.000 0.219 41 A C 1.837 179.397 177.584 -0.039 0.000 1.176 41 A CA 1.931 53.949 52.037 -0.032 0.000 0.631 41 A CB -0.401 18.586 19.000 -0.021 0.000 0.814 41 A HN 0.402 nan 8.150 nan 0.000 0.446 42 D N -0.980 119.396 120.400 -0.042 0.000 2.149 42 D HA -0.058 4.316 4.640 -0.444 0.000 0.201 42 D C 1.967 178.219 176.300 -0.079 0.000 0.972 42 D CA 1.646 55.620 54.000 -0.044 0.000 0.835 42 D CB -0.196 40.584 40.800 -0.034 0.000 0.966 42 D HN 0.394 nan 8.370 nan 0.000 0.476 43 T N 0.683 115.166 114.554 -0.119 0.000 2.904 43 T HA -0.010 4.074 4.350 -0.444 0.000 0.267 43 T C 2.095 176.574 174.700 -0.368 0.000 1.059 43 T CA 0.355 62.305 62.100 -0.249 0.000 1.137 43 T CB 0.052 68.780 68.868 -0.234 0.000 0.879 43 T HN 0.142 nan 8.240 nan 0.000 0.467 44 L N 0.844 121.956 121.223 -0.184 0.000 2.056 44 L HA -0.018 4.056 4.340 -0.444 0.000 0.207 44 L C 3.140 180.000 176.870 -0.017 0.000 1.078 44 L CA 1.263 56.053 54.840 -0.082 0.000 0.749 44 L CB -0.944 41.099 42.059 -0.027 0.000 0.901 44 L HN 0.254 nan 8.230 nan 0.000 0.433 45 A N 0.465 123.270 122.820 -0.024 0.000 1.948 45 A HA -0.256 3.797 4.320 -0.444 0.000 0.220 45 A C 2.219 179.825 177.584 0.037 0.000 1.177 45 A CA 1.960 54.003 52.037 0.010 0.000 0.636 45 A CB -0.677 18.323 19.000 0.000 0.000 0.815 45 A HN 0.414 nan 8.150 nan 0.000 0.449 46 L N -1.917 119.318 121.223 0.021 0.000 2.395 46 L HA 0.020 4.093 4.340 -0.444 0.000 0.218 46 L C 1.854 178.874 176.870 0.251 0.000 1.130 46 L CA 1.617 56.514 54.840 0.095 0.000 0.826 46 L CB -0.433 41.666 42.059 0.065 0.000 0.941 46 L HN 0.543 nan 8.230 nan 0.000 0.451 47 H N -1.670 117.426 119.070 0.045 0.000 2.592 47 H HA 0.173 4.453 4.556 -0.459 0.000 0.265 47 H C 1.824 177.188 175.328 0.061 0.000 0.955 47 H CA 0.619 56.703 56.048 0.060 0.000 1.175 47 H CB 0.769 30.580 29.762 0.082 0.000 1.433 47 H HN 0.365 nan 8.280 nan 0.000 0.537 48 I N 0.610 121.280 120.570 0.167 0.000 2.385 48 I HA -0.161 3.743 4.170 -0.444 0.000 0.244 48 I C 2.003 178.171 176.117 0.087 0.000 1.089 48 I CA 0.566 61.932 61.300 0.110 0.000 1.410 48 I CB 0.119 38.163 38.000 0.075 0.000 1.117 48 I HN 0.064 nan 8.210 nan 0.000 0.429 49 K N 0.751 121.197 120.400 0.076 0.000 2.026 49 K HA -0.079 3.974 4.320 -0.444 0.000 0.208 49 K C 1.064 177.699 176.600 0.058 0.000 1.048 49 K CA 1.219 57.541 56.287 0.059 0.000 0.929 49 K CB -0.590 31.940 32.500 0.050 0.000 0.713 49 K HN 0.310 nan 8.250 nan 0.000 0.439 50 N N 0.895 119.636 118.700 0.069 0.000 2.322 50 N HA 0.059 4.533 4.740 -0.444 0.000 0.216 50 N C 0.516 176.054 175.510 0.048 0.000 1.144 50 N CA 0.586 53.669 53.050 0.055 0.000 0.830 50 N CB 0.554 39.078 38.487 0.061 0.000 1.034 50 N HN 0.305 nan 8.380 nan 0.000 0.484 51 G N 0.973 109.808 108.800 0.060 0.000 2.907 51 G HA2 -0.204 3.489 3.960 -0.444 0.000 0.242 51 G HA3 -0.204 3.489 3.960 -0.444 0.000 0.242 51 G C -0.443 174.464 174.900 0.012 0.000 1.448 51 G CA 0.117 45.246 45.100 0.049 0.000 0.911 51 G HN 0.518 nan 8.290 nan 0.000 0.553 52 S N -0.872 114.823 115.700 -0.009 0.000 2.565 52 S HA 0.686 4.890 4.470 -0.444 0.000 0.274 52 S C -0.785 173.796 174.600 -0.031 0.000 1.144 52 S CA 0.669 58.796 58.200 -0.121 0.000 0.849 52 S CB 1.475 64.530 63.200 -0.241 0.000 1.103 52 S HN 2.116 nan 8.310 nan 0.000 0.455 53 Q N 1.578 121.347 119.800 -0.052 0.000 2.707 53 Q HA 0.673 4.746 4.340 -0.444 0.000 0.307 53 Q C 0.732 176.736 176.000 0.006 0.000 0.934 53 Q CA -0.566 55.248 55.803 0.019 0.000 0.753 53 Q CB 0.651 29.394 28.738 0.008 0.000 1.478 53 Q HN 2.114 nan 8.270 nan 0.000 0.458 54 G N -0.415 108.401 108.800 0.027 0.000 2.328 54 G HA2 -0.325 3.369 3.960 -0.444 0.000 0.256 54 G HA3 -0.325 3.369 3.960 -0.444 0.000 0.256 54 G C 0.709 175.589 174.900 -0.033 0.000 1.014 54 G CA 0.638 45.736 45.100 -0.004 0.000 0.620 54 G HN 0.632 nan 8.290 nan 0.000 0.530 55 V N -1.735 118.171 119.914 -0.013 0.000 2.871 55 V HA 0.094 3.947 4.120 -0.444 0.000 0.256 55 V C 1.968 177.780 176.094 -0.470 0.000 1.082 55 V CA 2.375 64.576 62.300 -0.166 0.000 1.105 55 V CB -0.468 31.372 31.823 0.029 0.000 0.713 55 V HN 0.630 nan 8.190 nan 0.000 0.473 56 W N -1.066 120.243 121.300 0.015 0.000 4.084 56 W HA 0.576 5.001 4.660 -0.392 0.000 0.203 56 W C 0.878 177.400 176.519 0.006 0.000 1.101 56 W CA 0.695 58.050 57.345 0.016 0.000 1.673 56 W CB 0.473 29.949 29.460 0.027 0.000 0.705 56 W HN 0.155 nan 8.180 nan 0.000 0.897 57 G N -0.777 108.153 108.800 0.217 0.000 2.559 57 G HA2 0.375 4.069 3.960 -0.444 0.000 0.291 57 G HA3 0.375 4.069 3.960 -0.444 0.000 0.291 57 G C -2.682 172.264 174.900 0.076 0.000 1.424 57 G CA -0.806 44.364 45.100 0.116 0.000 0.786 57 G HN -0.392 nan 8.290 nan 0.000 0.485 58 P HA 0.164 nan 4.420 nan 0.000 0.279 58 P C 0.010 177.327 177.300 0.028 0.000 1.451 58 P CA 0.376 63.494 63.100 0.030 0.000 0.783 58 P CB -0.506 31.206 31.700 0.020 0.000 1.490 59 I N 0.414 121.008 120.570 0.039 0.000 2.460 59 I HA 0.311 4.215 4.170 -0.444 0.000 0.277 59 I C -2.418 173.716 176.117 0.029 0.000 1.057 59 I CA -2.800 58.515 61.300 0.026 0.000 1.179 59 I CB 1.174 39.184 38.000 0.018 0.000 1.329 59 I HN -0.250 nan 8.210 nan 0.000 0.478 60 P HA 0.083 nan 4.420 nan 0.000 0.268 60 P C -0.399 176.913 177.300 0.021 0.000 1.204 60 P CA -0.130 62.982 63.100 0.020 0.000 0.768 60 P CB 0.844 32.550 31.700 0.010 0.000 0.842 61 M N 5.532 125.151 119.600 0.032 0.000 2.108 61 M HA 0.325 4.539 4.480 -0.444 0.000 0.354 61 M C -2.419 173.905 176.300 0.040 0.000 1.229 61 M CA -2.303 53.020 55.300 0.039 0.000 1.081 61 M CB 1.102 33.746 32.600 0.074 0.000 1.606 61 M HN 0.097 nan 8.290 nan 0.000 0.467 62 P HA 0.216 nan 4.420 nan 0.000 0.269 62 P C -2.708 174.617 177.300 0.043 0.000 1.209 62 P CA -0.882 62.237 63.100 0.031 0.000 0.776 62 P CB -0.669 31.046 31.700 0.025 0.000 0.876 63 P HA 0.108 nan 4.420 nan 0.000 0.267 63 P C -0.726 176.600 177.300 0.043 0.000 1.205 63 P CA 0.369 63.495 63.100 0.043 0.000 0.765 63 P CB 0.142 31.863 31.700 0.034 0.000 0.828 64 N N 3.530 122.260 118.700 0.051 0.000 2.430 64 N HA 0.367 4.841 4.740 -0.444 0.000 0.298 64 N C -2.329 173.205 175.510 0.040 0.000 1.130 64 N CA -2.043 51.036 53.050 0.049 0.000 0.894 64 N CB -0.128 38.398 38.487 0.065 0.000 1.209 64 N HN 0.255 nan 8.380 nan 0.000 0.503 65 P HA 0.039 nan 4.420 nan 0.000 0.231 65 P C -0.936 176.380 177.300 0.027 0.000 1.756 65 P CA -0.045 63.070 63.100 0.026 0.000 0.990 65 P CB -0.447 31.265 31.700 0.020 0.000 1.973 66 V N -0.725 119.208 119.914 0.031 0.000 2.628 66 V HA 0.712 4.565 4.120 -0.444 0.000 0.306 66 V C 0.656 176.766 176.094 0.026 0.000 1.045 66 V CA -0.767 61.551 62.300 0.030 0.000 0.905 66 V CB 1.548 33.393 31.823 0.038 0.000 0.997 66 V HN 0.320 nan 8.190 nan 0.000 0.436 67 T N -0.387 114.180 114.554 0.021 0.000 2.893 67 T HA 0.446 4.530 4.350 -0.444 0.000 0.279 67 T C 0.755 175.466 174.700 0.018 0.000 0.991 67 T CA -0.114 61.997 62.100 0.018 0.000 0.950 67 T CB 1.425 70.301 68.868 0.014 0.000 1.223 67 T HN 0.711 nan 8.240 nan 0.000 0.585 68 E N -0.122 120.087 120.200 0.016 0.000 2.204 68 E HA -0.107 3.977 4.350 -0.444 0.000 0.194 68 E C 1.946 178.554 176.600 0.014 0.000 0.989 68 E CA 0.967 57.376 56.400 0.014 0.000 0.824 68 E CB -0.039 29.668 29.700 0.012 0.000 0.756 68 E HN 0.811 nan 8.360 nan 0.000 0.477 69 E N 1.509 121.717 120.200 0.013 0.000 2.028 69 E HA -0.196 3.887 4.350 -0.444 0.000 0.191 69 E C 1.802 178.410 176.600 0.014 0.000 0.988 69 E CA 1.262 57.669 56.400 0.012 0.000 0.799 69 E CB 0.147 29.853 29.700 0.009 0.000 0.755 69 E HN 0.184 nan 8.360 nan 0.000 0.447 70 E N -0.536 119.674 120.200 0.015 0.000 2.158 70 E HA -0.068 4.016 4.350 -0.444 0.000 0.191 70 E C 1.898 178.513 176.600 0.026 0.000 0.982 70 E CA 0.686 57.097 56.400 0.018 0.000 0.823 70 E CB -0.036 29.674 29.700 0.018 0.000 0.766 70 E HN 0.360 nan 8.360 nan 0.000 0.468 71 A N 1.325 124.160 122.820 0.025 0.000 1.930 71 A HA -0.195 3.859 4.320 -0.444 0.000 0.217 71 A C 1.915 179.513 177.584 0.023 0.000 1.175 71 A CA 1.228 53.280 52.037 0.025 0.000 0.627 71 A CB -0.159 18.855 19.000 0.023 0.000 0.815 71 A HN 0.016 nan 8.150 nan 0.000 0.443 72 K N -0.813 119.600 120.400 0.021 0.000 1.984 72 K HA -0.059 3.995 4.320 -0.444 0.000 0.209 72 K C 1.839 178.459 176.600 0.033 0.000 1.046 72 K CA 1.398 57.697 56.287 0.020 0.000 0.934 72 K CB -0.381 32.128 32.500 0.016 0.000 0.717 72 K HN 0.386 nan 8.250 nan 0.000 0.438 73 I N 1.709 122.301 120.570 0.036 0.000 2.091 73 I HA -0.321 3.583 4.170 -0.444 0.000 0.239 73 I C 2.244 178.415 176.117 0.090 0.000 1.061 73 I CA 1.402 62.734 61.300 0.053 0.000 1.317 73 I CB -0.317 37.703 38.000 0.033 0.000 1.031 73 I HN 0.140 nan 8.210 nan 0.000 0.401 74 L N -0.138 121.133 121.223 0.080 0.000 2.129 74 L HA -0.288 3.785 4.340 -0.444 0.000 0.212 74 L C 2.505 179.450 176.870 0.125 0.000 1.087 74 L CA 1.442 56.357 54.840 0.125 0.000 0.757 74 L CB -0.712 41.392 42.059 0.075 0.000 0.896 74 L HN 0.341 nan 8.230 nan 0.000 0.434 75 A N -0.875 121.982 122.820 0.061 0.000 2.067 75 A HA -0.132 3.921 4.320 -0.444 0.000 0.217 75 A C 2.119 179.716 177.584 0.022 0.000 1.156 75 A CA 0.940 52.989 52.037 0.019 0.000 0.683 75 A CB -0.180 18.823 19.000 0.004 0.000 0.808 75 A HN 0.424 nan 8.150 nan 0.000 0.455 76 E N -1.739 118.498 120.200 0.061 0.000 2.112 76 E HA -0.159 3.925 4.350 -0.444 0.000 0.190 76 E C 1.724 178.373 176.600 0.081 0.000 0.979 76 E CA 0.910 57.343 56.400 0.054 0.000 0.814 76 E CB -0.187 29.552 29.700 0.066 0.000 0.762 76 E HN 0.873 nan 8.360 nan 0.000 0.460 77 W N 1.816 123.087 121.300 -0.048 0.000 2.418 77 W HA -0.170 4.184 4.660 -0.509 0.000 0.292 77 W C 1.993 178.462 176.519 -0.084 0.000 1.213 77 W CA 1.592 58.906 57.345 -0.052 0.000 1.283 77 W CB -0.081 29.353 29.460 -0.043 0.000 1.119 77 W HN -0.084 nan 8.180 nan 0.000 0.542 78 V N -0.447 119.351 119.914 -0.194 0.000 2.407 78 V HA -0.260 3.594 4.120 -0.444 0.000 0.248 78 V C 2.098 177.972 176.094 -0.367 0.000 1.055 78 V CA 1.908 63.928 62.300 -0.466 0.000 1.049 78 V CB -1.305 30.373 31.823 -0.241 0.000 0.662 78 V HN 0.298 nan 8.190 nan 0.000 0.455 79 L N 0.015 121.112 121.223 -0.211 0.000 2.313 79 L HA 0.023 4.097 4.340 -0.444 0.000 0.214 79 L C 2.496 179.264 176.870 -0.170 0.000 1.119 79 L CA 1.422 56.171 54.840 -0.152 0.000 0.809 79 L CB -0.219 41.791 42.059 -0.083 0.000 0.933 79 L HN 0.381 nan 8.230 nan 0.000 0.449 80 S N -0.701 114.872 115.700 -0.211 0.000 2.575 80 S HA 0.135 4.339 4.470 -0.444 0.000 0.215 80 S C 1.783 176.216 174.600 -0.279 0.000 0.966 80 S CA -0.176 57.917 58.200 -0.178 0.000 0.911 80 S CB 0.108 63.252 63.200 -0.094 0.000 0.780 80 S HN 0.209 nan 8.310 nan 0.000 0.514 81 L N 0.910 121.855 121.223 -0.463 0.000 1.978 81 L HA -0.088 3.986 4.340 -0.444 0.000 0.218 81 L C 1.050 177.770 176.870 -0.249 0.000 1.075 81 L CA 1.575 56.111 54.840 -0.506 0.000 0.767 81 L CB -0.070 41.636 42.059 -0.588 0.000 0.890 81 L HN 0.283 nan 8.230 nan 0.000 0.434 82 K N 0.000 120.286 120.400 -0.190 0.000 2.780 82 K HA 0.000 4.054 4.320 -0.444 0.000 0.191 82 K CA 0.000 56.221 56.287 -0.110 0.000 0.838 82 K CB 0.000 32.447 32.500 -0.089 0.000 1.064 82 K HN 0.000 nan 8.250 nan 0.000 0.543