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 2fb0_1_A DATA FIRST_RESID -2 DATA SEQUENCE ANSXIRLNVF VRVNETNREK AIEAAKELTA CSLKEEGCIA YDTFESSTRR DATA SEQUENCE DVFXICETWQ NAEVLAAHEK TAHFAQYVGI IQELAEXKLE KFEF 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 0.000 177.607 177.584 0.038 0.000 1.274 -2 A CA 0.000 52.062 52.037 0.042 0.000 0.836 -2 A CB 0.000 19.018 19.000 0.030 0.000 0.831 -1 N N 1.166 119.886 118.700 0.033 0.000 3.111 -1 N HA 0.271 5.010 4.740 -0.000 0.000 0.302 -1 N C 0.443 175.976 175.510 0.039 0.000 1.317 -1 N CA 0.582 53.652 53.050 0.033 0.000 1.151 -1 N CB 0.444 38.945 38.487 0.023 0.000 1.456 -1 N HN 0.594 nan 8.380 nan 0.000 0.547 3 R N 6.305 127.071 120.500 0.445 0.000 2.294 3 R HA 0.796 5.135 4.340 -0.000 0.000 0.319 3 R C -1.728 174.765 176.300 0.320 0.000 0.984 3 R CA -0.237 56.079 56.100 0.361 0.000 0.861 3 R CB 0.916 31.345 30.300 0.214 0.000 1.104 3 R HN 0.626 nan 8.270 nan 0.000 0.451 4 L N 4.148 125.521 121.223 0.249 0.000 2.329 4 L HA 0.531 4.870 4.340 -0.000 0.000 0.279 4 L C -0.486 176.429 176.870 0.075 0.000 1.014 4 L CA -1.060 53.885 54.840 0.175 0.000 0.814 4 L CB 1.864 44.027 42.059 0.173 0.000 1.257 4 L HN 0.611 nan 8.230 nan 0.000 0.424 5 N N 2.501 121.231 118.700 0.050 0.000 2.479 5 N HA 0.376 5.116 4.740 -0.000 0.000 0.261 5 N C -0.962 174.311 175.510 -0.396 0.000 0.979 5 N CA -0.284 52.631 53.050 -0.225 0.000 0.930 5 N CB 2.380 40.768 38.487 -0.166 0.000 1.172 5 N HN 0.179 nan 8.380 nan 0.000 0.499 6 V N 3.723 123.372 119.914 -0.442 0.000 2.313 6 V HA 0.437 4.557 4.120 -0.000 0.000 0.278 6 V C -0.472 175.377 176.094 -0.408 0.000 1.017 6 V CA -0.673 61.460 62.300 -0.279 0.000 0.823 6 V CB -0.258 31.518 31.823 -0.079 0.000 1.010 6 V HN 0.383 nan 8.190 nan 0.000 0.443 7 F N 3.738 123.660 119.950 -0.048 0.000 2.394 7 F HA 0.617 5.144 4.527 -0.000 0.000 0.340 7 F C 0.258 175.938 175.800 -0.199 0.000 1.105 7 F CA -0.648 57.288 58.000 -0.107 0.000 1.124 7 F CB 1.546 40.513 39.000 -0.056 0.000 1.145 7 F HN 0.167 nan 8.300 nan 0.000 0.505 8 V N 4.231 124.010 119.914 -0.224 0.000 2.531 8 V HA 0.486 4.606 4.120 -0.000 0.000 0.301 8 V C -0.324 175.611 176.094 -0.264 0.000 1.034 8 V CA -0.952 61.096 62.300 -0.419 0.000 0.865 8 V CB 1.698 32.854 31.823 -1.112 0.000 0.995 8 V HN 0.617 nan 8.190 nan 0.000 0.424 9 R N 3.118 123.558 120.500 -0.100 0.000 2.338 9 R HA 0.782 5.122 4.340 -0.000 0.000 0.317 9 R C -1.687 174.631 176.300 0.029 0.000 0.968 9 R CA -0.290 55.803 56.100 -0.012 0.000 0.849 9 R CB 1.677 31.979 30.300 0.004 0.000 1.128 9 R HN 0.566 nan 8.270 nan 0.000 0.448 10 V N 5.287 125.255 119.914 0.089 0.000 2.888 10 V HA 0.332 4.452 4.120 -0.000 0.000 0.309 10 V C -0.915 175.241 176.094 0.104 0.000 1.114 10 V CA -0.974 61.400 62.300 0.124 0.000 0.940 10 V CB 2.269 34.233 31.823 0.235 0.000 1.021 10 V HN 0.997 nan 8.190 nan 0.000 0.426 11 N N 3.572 122.319 118.700 0.079 0.000 2.347 11 N HA 0.165 4.905 4.740 -0.000 0.000 0.253 11 N C 0.676 176.224 175.510 0.063 0.000 1.274 11 N CA 0.148 53.235 53.050 0.062 0.000 0.941 11 N CB 0.477 38.991 38.487 0.046 0.000 1.200 11 N HN 0.697 nan 8.380 nan 0.000 0.514 12 E N -0.654 119.575 120.200 0.049 0.000 2.150 12 E HA -0.094 4.256 4.350 -0.000 0.000 0.193 12 E C 1.148 177.769 176.600 0.036 0.000 0.985 12 E CA 1.514 57.939 56.400 0.042 0.000 0.814 12 E CB -0.576 29.143 29.700 0.033 0.000 0.752 12 E HN 0.731 nan 8.360 nan 0.000 0.466 13 T N 0.669 115.243 114.554 0.034 0.000 2.746 13 T HA -0.092 4.258 4.350 -0.000 0.000 0.267 13 T C 1.159 175.879 174.700 0.034 0.000 1.039 13 T CA 1.492 63.609 62.100 0.029 0.000 1.142 13 T CB -0.212 68.672 68.868 0.027 0.000 0.866 13 T HN 0.149 nan 8.240 nan 0.000 0.444 14 N N 0.165 118.892 118.700 0.047 0.000 2.299 14 N HA 0.157 4.897 4.740 -0.000 0.000 0.187 14 N C 1.600 177.150 175.510 0.067 0.000 1.099 14 N CA -0.012 53.072 53.050 0.057 0.000 0.867 14 N CB -0.113 38.415 38.487 0.068 0.000 0.974 14 N HN 0.337 nan 8.380 nan 0.000 0.477 15 R N 1.366 121.904 120.500 0.064 0.000 2.097 15 R HA -0.129 4.211 4.340 -0.000 0.000 0.236 15 R C 1.751 178.050 176.300 -0.002 0.000 1.135 15 R CA 1.435 57.576 56.100 0.069 0.000 0.934 15 R CB -0.047 30.290 30.300 0.062 0.000 0.846 15 R HN 0.127 nan 8.270 nan 0.000 0.431 16 E N 0.866 121.056 120.200 -0.017 0.000 2.077 16 E HA -0.209 4.141 4.350 -0.000 0.000 0.193 16 E C 1.724 178.292 176.600 -0.052 0.000 0.989 16 E CA 1.531 57.900 56.400 -0.051 0.000 0.800 16 E CB 0.076 29.759 29.700 -0.030 0.000 0.746 16 E HN 0.363 nan 8.360 nan 0.000 0.452 17 K N 0.095 120.489 120.400 -0.010 0.000 2.057 17 K HA -0.064 4.256 4.320 -0.000 0.000 0.206 17 K C 2.224 178.834 176.600 0.018 0.000 1.050 17 K CA 1.161 57.453 56.287 0.009 0.000 0.935 17 K CB -0.160 32.359 32.500 0.031 0.000 0.715 17 K HN 0.093 nan 8.250 nan 0.000 0.439 18 A N 1.392 124.237 122.820 0.042 0.000 1.902 18 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 18 A C 2.134 179.686 177.584 -0.052 0.000 1.181 18 A CA 1.276 53.381 52.037 0.114 0.000 0.623 18 A CB -0.594 18.581 19.000 0.292 0.000 0.818 18 A HN 0.169 nan 8.150 nan 0.000 0.443 19 I N -0.325 120.035 120.570 -0.349 0.000 2.226 19 I HA -0.219 3.951 4.170 -0.000 0.000 0.245 19 I C 2.407 178.361 176.117 -0.272 0.000 1.100 19 I CA 1.268 62.212 61.300 -0.593 0.000 1.374 19 I CB -0.332 37.320 38.000 -0.580 0.000 1.057 19 I HN 0.282 nan 8.210 nan 0.000 0.413 20 E N 0.905 121.009 120.200 -0.159 0.000 2.110 20 E HA -0.178 4.172 4.350 -0.000 0.000 0.193 20 E C 2.319 178.863 176.600 -0.093 0.000 0.988 20 E CA 1.384 57.719 56.400 -0.108 0.000 0.804 20 E CB -0.249 29.412 29.700 -0.064 0.000 0.745 20 E HN 0.514 nan 8.360 nan 0.000 0.458 21 A N 1.397 124.199 122.820 -0.030 0.000 1.898 21 A HA -0.023 4.297 4.320 -0.000 0.000 0.216 21 A C 2.413 179.961 177.584 -0.061 0.000 1.181 21 A CA 1.795 53.844 52.037 0.021 0.000 0.620 21 A CB -0.467 18.640 19.000 0.177 0.000 0.819 21 A HN 0.259 nan 8.150 nan 0.000 0.442 22 A N -0.067 122.763 122.820 0.017 0.000 1.902 22 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 22 A C 2.096 179.674 177.584 -0.009 0.000 1.181 22 A CA 1.818 53.911 52.037 0.093 0.000 0.623 22 A CB -0.429 18.704 19.000 0.222 0.000 0.818 22 A HN 0.529 nan 8.150 nan 0.000 0.443 23 K N -0.448 119.892 120.400 -0.100 0.000 2.063 23 K HA -0.143 4.177 4.320 -0.000 0.000 0.208 23 K C 2.015 178.492 176.600 -0.205 0.000 1.048 23 K CA 1.441 57.649 56.287 -0.133 0.000 0.928 23 K CB -0.107 32.308 32.500 -0.141 0.000 0.713 23 K HN 0.395 nan 8.250 nan 0.000 0.442 24 E N 0.738 120.745 120.200 -0.321 0.000 2.106 24 E HA -0.164 4.186 4.350 -0.000 0.000 0.192 24 E C 2.008 178.237 176.600 -0.618 0.000 0.984 24 E CA 0.730 56.824 56.400 -0.511 0.000 0.806 24 E CB -0.123 29.140 29.700 -0.728 0.000 0.750 24 E HN 0.132 nan 8.360 nan 0.000 0.458 25 L N 1.151 122.021 121.223 -0.589 0.000 2.083 25 L HA -0.117 4.223 4.340 -0.000 0.000 0.209 25 L C 2.127 178.799 176.870 -0.331 0.000 1.083 25 L CA 1.721 56.392 54.840 -0.283 0.000 0.752 25 L CB -0.822 41.257 42.059 0.032 0.000 0.899 25 L HN 0.014 nan 8.230 nan 0.000 0.433 26 T N -0.089 114.303 114.554 -0.271 0.000 2.674 26 T HA -0.185 4.165 4.350 -0.000 0.000 0.265 26 T C 1.920 176.437 174.700 -0.305 0.000 1.039 26 T CA 1.535 63.451 62.100 -0.307 0.000 1.150 26 T CB -0.584 68.288 68.868 0.007 0.000 0.864 26 T HN 0.528 nan 8.240 nan 0.000 0.427 27 A N 0.508 123.188 122.820 -0.232 0.000 1.908 27 A HA -0.147 4.173 4.320 -0.000 0.000 0.218 27 A C 2.724 180.173 177.584 -0.225 0.000 1.181 27 A CA 1.685 53.605 52.037 -0.195 0.000 0.627 27 A CB -1.332 17.571 19.000 -0.161 0.000 0.818 27 A HN 0.647 nan 8.150 nan 0.000 0.445 28 C N -0.800 118.328 119.300 -0.288 0.000 2.453 28 C HA -0.040 4.420 4.460 -0.000 0.000 0.277 28 C C 3.273 178.015 174.990 -0.412 0.000 1.262 28 C CA 1.280 60.060 59.018 -0.397 0.000 1.718 28 C CB -1.190 26.238 27.740 -0.521 0.000 2.031 28 C HN 0.630 nan 8.230 nan 0.000 0.480 29 S N 1.210 116.711 115.700 -0.331 0.000 2.383 29 S HA -0.058 4.412 4.470 -0.000 0.000 0.227 29 S C 1.662 176.161 174.600 -0.168 0.000 1.026 29 S CA 1.090 59.199 58.200 -0.152 0.000 0.981 29 S CB -0.427 62.484 63.200 -0.483 0.000 0.818 29 S HN 0.560 nan 8.310 nan 0.000 0.472 30 L N 1.031 122.116 121.223 -0.230 0.000 2.261 30 L HA -0.093 4.247 4.340 -0.000 0.000 0.216 30 L C 2.110 178.920 176.870 -0.100 0.000 1.114 30 L CA 1.050 55.798 54.840 -0.154 0.000 0.777 30 L CB -0.388 41.594 42.059 -0.128 0.000 0.910 30 L HN 0.269 nan 8.230 nan 0.000 0.440 31 K N -0.103 120.244 120.400 -0.090 0.000 2.432 31 K HA 0.006 4.326 4.320 -0.000 0.000 0.196 31 K C 0.213 176.818 176.600 0.009 0.000 1.038 31 K CA 0.211 56.471 56.287 -0.046 0.000 0.986 31 K CB 0.109 32.575 32.500 -0.057 0.000 0.782 31 K HN 0.378 nan 8.250 nan 0.000 0.485 32 E N 1.100 121.328 120.200 0.048 0.000 2.316 32 E HA -0.055 4.295 4.350 -0.000 0.000 0.275 32 E C 0.479 177.129 176.600 0.084 0.000 1.029 32 E CA -0.206 56.277 56.400 0.138 0.000 0.871 32 E CB 1.279 31.168 29.700 0.314 0.000 1.022 32 E HN 0.042 nan 8.360 nan 0.000 0.418 33 E N 2.624 122.879 120.200 0.091 0.000 2.077 33 E HA -0.119 4.231 4.350 -0.000 0.000 0.193 33 E C 1.768 178.402 176.600 0.055 0.000 0.989 33 E CA 1.635 58.068 56.400 0.054 0.000 0.800 33 E CB -0.228 29.504 29.700 0.055 0.000 0.746 33 E HN 0.677 nan 8.360 nan 0.000 0.452 34 G N -0.647 108.232 108.800 0.132 0.000 2.920 34 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.208 34 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.208 34 G C 0.192 175.158 174.900 0.109 0.000 1.159 34 G CA 0.301 45.502 45.100 0.168 0.000 0.784 34 G HN 0.366 nan 8.290 nan 0.000 0.535 35 C N 1.258 120.495 119.300 -0.105 0.000 2.442 35 C HA 0.480 4.940 4.460 -0.000 0.000 0.362 35 C C 1.903 176.656 174.990 -0.396 0.000 1.242 35 C CA -0.814 57.804 59.018 -0.667 0.000 1.741 35 C CB -1.214 26.116 27.740 -0.683 0.000 2.378 35 C HN 0.431 nan 8.230 nan 0.000 0.549 36 I N 4.350 124.677 120.570 -0.406 0.000 2.400 36 I HA 0.161 4.331 4.170 -0.000 0.000 0.248 36 I C 1.331 177.325 176.117 -0.204 0.000 1.109 36 I CA 0.899 62.056 61.300 -0.238 0.000 1.425 36 I CB -0.085 37.795 38.000 -0.200 0.000 1.094 36 I HN 0.788 nan 8.210 nan 0.000 0.425 37 A N -0.596 122.071 122.820 -0.254 0.000 2.594 37 A HA 0.683 5.003 4.320 -0.000 0.000 0.295 37 A C -1.826 175.697 177.584 -0.101 0.000 1.071 37 A CA -0.242 51.718 52.037 -0.128 0.000 0.685 37 A CB 1.373 20.339 19.000 -0.056 0.000 1.285 37 A HN 0.139 nan 8.150 nan 0.000 0.405 38 Y N 0.693 120.911 120.300 -0.137 0.000 2.357 38 Y HA 0.508 5.058 4.550 -0.000 0.000 0.319 38 Y C -1.712 174.167 175.900 -0.034 0.000 1.225 38 Y CA -0.316 57.735 58.100 -0.082 0.000 1.095 38 Y CB 1.654 40.032 38.460 -0.136 0.000 1.302 38 Y HN 0.906 nan 8.280 nan 0.000 0.429 39 D N 2.210 122.708 120.400 0.164 0.000 2.623 39 D HA 0.423 5.063 4.640 -0.000 0.000 0.241 39 D C -1.466 174.820 176.300 -0.023 0.000 1.241 39 D CA -0.248 53.763 54.000 0.018 0.000 0.788 39 D CB 2.634 43.287 40.800 -0.245 0.000 1.413 39 D HN 0.382 nan 8.370 nan 0.000 0.429 40 T N 1.716 116.171 114.554 -0.165 0.000 2.795 40 T HA 0.620 4.970 4.350 -0.000 0.000 0.282 40 T C -0.659 173.869 174.700 -0.287 0.000 0.980 40 T CA -0.246 61.830 62.100 -0.041 0.000 1.012 40 T CB 0.220 69.081 68.868 -0.011 0.000 0.936 40 T HN 0.128 nan 8.240 nan 0.000 0.457 41 F N 1.426 121.452 119.950 0.127 0.000 2.529 41 F HA 0.398 4.925 4.527 -0.000 0.000 0.320 41 F C 0.552 176.453 175.800 0.169 0.000 1.118 41 F CA -1.077 56.984 58.000 0.102 0.000 0.915 41 F CB 1.798 40.844 39.000 0.076 0.000 1.161 41 F HN 0.456 nan 8.300 nan 0.000 0.445 42 E N 0.901 121.263 120.200 0.271 0.000 2.216 42 E HA 0.311 4.661 4.350 -0.000 0.000 0.279 42 E C -0.530 176.201 176.600 0.218 0.000 0.997 42 E CA -0.779 55.764 56.400 0.239 0.000 0.817 42 E CB 1.718 31.484 29.700 0.109 0.000 1.096 42 E HN 0.460 nan 8.360 nan 0.000 0.393 43 S N 1.611 117.439 115.700 0.213 0.000 2.537 43 S HA -0.012 4.458 4.470 -0.000 0.000 0.286 43 S C 0.762 175.430 174.600 0.113 0.000 1.299 43 S CA -0.256 58.036 58.200 0.154 0.000 1.067 43 S CB 0.550 63.833 63.200 0.139 0.000 0.864 43 S HN 0.514 nan 8.310 nan 0.000 0.494 44 S N 2.812 118.566 115.700 0.091 0.000 2.527 44 S HA -0.012 4.458 4.470 -0.000 0.000 0.222 44 S C 1.798 176.430 174.600 0.053 0.000 0.985 44 S CA 0.989 59.230 58.200 0.068 0.000 0.921 44 S CB -0.041 63.194 63.200 0.059 0.000 0.772 44 S HN 0.974 nan 8.310 nan 0.000 0.529 45 T N -0.992 113.595 114.554 0.054 0.000 2.955 45 T HA 0.307 4.657 4.350 -0.000 0.000 0.251 45 T C 0.494 175.219 174.700 0.043 0.000 1.002 45 T CA -0.369 61.756 62.100 0.041 0.000 0.970 45 T CB 0.207 69.094 68.868 0.031 0.000 1.091 45 T HN 0.054 nan 8.240 nan 0.000 0.495 46 R N 1.115 121.649 120.500 0.057 0.000 2.422 46 R HA 0.501 4.840 4.340 -0.000 0.000 0.307 46 R C 0.663 177.010 176.300 0.077 0.000 1.004 46 R CA -0.893 55.242 56.100 0.057 0.000 0.882 46 R CB 1.137 31.468 30.300 0.053 0.000 1.164 46 R HN -0.094 nan 8.270 nan 0.000 0.489 47 R N 1.467 122.007 120.500 0.067 0.000 2.139 47 R HA -0.150 4.189 4.340 -0.000 0.000 0.243 47 R C 0.876 177.237 176.300 0.102 0.000 1.145 47 R CA 1.700 57.845 56.100 0.075 0.000 0.976 47 R CB 0.005 30.338 30.300 0.056 0.000 0.866 47 R HN 0.686 nan 8.270 nan 0.000 0.449 48 D N -0.793 119.664 120.400 0.095 0.000 2.339 48 D HA -0.001 4.639 4.640 -0.000 0.000 0.217 48 D C 0.099 176.479 176.300 0.133 0.000 1.050 48 D CA -0.025 54.040 54.000 0.108 0.000 0.856 48 D CB 0.149 40.992 40.800 0.072 0.000 0.922 48 D HN -0.159 nan 8.370 nan 0.000 0.518 49 V N 1.516 121.521 119.914 0.150 0.000 2.448 49 V HA 0.552 4.672 4.120 -0.000 0.000 0.295 49 V C -0.458 175.798 176.094 0.271 0.000 1.025 49 V CA -0.971 61.419 62.300 0.150 0.000 0.859 49 V CB 1.097 32.986 31.823 0.110 0.000 0.988 49 V HN 0.221 nan 8.190 nan 0.000 0.431 53 C N 5.961 125.268 119.300 0.012 0.000 2.303 53 C HA 0.718 5.178 4.460 -0.000 0.000 0.326 53 C C -0.240 174.659 174.990 -0.151 0.000 1.285 53 C CA 0.101 59.090 59.018 -0.048 0.000 1.675 53 C CB 0.436 28.188 27.740 0.020 0.000 2.289 53 C HN 0.828 nan 8.230 nan 0.000 0.512 54 E N 2.893 123.005 120.200 -0.146 0.000 2.340 54 E HA 0.521 4.871 4.350 -0.000 0.000 0.273 54 E C -1.133 175.423 176.600 -0.073 0.000 0.891 54 E CA -0.547 55.724 56.400 -0.214 0.000 0.757 54 E CB 2.298 31.918 29.700 -0.134 0.000 1.231 54 E HN 0.575 nan 8.360 nan 0.000 0.439 55 T N 1.218 115.632 114.554 -0.233 0.000 2.841 55 T HA 0.401 4.751 4.350 -0.000 0.000 0.285 55 T C -1.329 173.109 174.700 -0.436 0.000 0.991 55 T CA -0.732 61.290 62.100 -0.129 0.000 0.966 55 T CB 0.515 69.355 68.868 -0.045 0.000 0.962 55 T HN 0.306 nan 8.240 nan 0.000 0.438 56 W N 1.664 122.989 121.300 0.041 0.000 2.666 56 W HA 0.449 5.109 4.660 -0.000 0.000 0.334 56 W C 1.621 178.130 176.519 -0.018 0.000 1.051 56 W CA -0.765 56.588 57.345 0.013 0.000 1.224 56 W CB 1.484 30.959 29.460 0.025 0.000 1.405 56 W HN 0.711 nan 8.180 nan 0.000 0.513 57 Q N 1.506 121.417 119.800 0.185 0.000 2.135 57 Q HA -0.227 4.113 4.340 -0.000 0.000 0.204 57 Q C -0.066 175.985 176.000 0.085 0.000 0.981 57 Q CA 1.914 57.760 55.803 0.071 0.000 0.856 57 Q CB 0.101 28.877 28.738 0.064 0.000 0.902 57 Q HN 0.689 nan 8.270 nan 0.000 0.425 58 N N -4.489 114.300 118.700 0.149 0.000 3.261 58 N HA 0.272 5.012 4.740 -0.000 0.000 0.248 58 N C -0.327 175.242 175.510 0.099 0.000 1.498 58 N CA -0.020 53.093 53.050 0.106 0.000 0.884 58 N CB 0.056 38.582 38.487 0.064 0.000 1.428 58 N HN -0.090 nan 8.380 nan 0.000 0.517 59 A N -0.596 122.257 122.820 0.055 0.000 1.972 59 A HA -0.119 4.201 4.320 -0.000 0.000 0.219 59 A C 1.507 179.074 177.584 -0.027 0.000 1.169 59 A CA 1.440 53.483 52.037 0.009 0.000 0.635 59 A CB -0.686 18.317 19.000 0.006 0.000 0.810 59 A HN 0.648 nan 8.150 nan 0.000 0.446 60 E N -0.222 119.975 120.200 -0.005 0.000 2.112 60 E HA -0.090 4.260 4.350 -0.000 0.000 0.190 60 E C 2.326 178.910 176.600 -0.027 0.000 0.979 60 E CA 1.488 57.875 56.400 -0.021 0.000 0.814 60 E CB -0.683 29.014 29.700 -0.005 0.000 0.762 60 E HN 0.614 nan 8.360 nan 0.000 0.460 61 V N -0.387 119.540 119.914 0.021 0.000 2.626 61 V HA -0.140 3.980 4.120 -0.000 0.000 0.252 61 V C 2.311 178.336 176.094 -0.116 0.000 1.067 61 V CA 1.160 63.493 62.300 0.055 0.000 1.081 61 V CB -0.749 31.198 31.823 0.207 0.000 0.686 61 V HN 0.091 nan 8.190 nan 0.000 0.468 62 L N 1.803 122.879 121.223 -0.244 0.000 2.027 62 L HA 0.149 4.489 4.340 -0.000 0.000 0.206 62 L C 2.662 179.253 176.870 -0.466 0.000 1.074 62 L CA 2.301 56.740 54.840 -0.668 0.000 0.745 62 L CB -1.222 40.520 42.059 -0.528 0.000 0.898 62 L HN 0.283 nan 8.230 nan 0.000 0.433 63 A N -0.278 122.377 122.820 -0.274 0.000 1.883 63 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 63 A C 2.462 179.904 177.584 -0.237 0.000 1.186 63 A CA 2.101 53.999 52.037 -0.232 0.000 0.624 63 A CB -1.279 17.636 19.000 -0.142 0.000 0.822 63 A HN 0.599 nan 8.150 nan 0.000 0.444 64 A N -0.907 121.809 122.820 -0.174 0.000 1.902 64 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 64 A C 1.997 179.478 177.584 -0.171 0.000 1.181 64 A CA 2.159 54.118 52.037 -0.130 0.000 0.623 64 A CB -0.945 18.027 19.000 -0.046 0.000 0.818 64 A HN 0.810 nan 8.150 nan 0.000 0.443 65 H N 0.289 119.152 119.070 -0.344 0.000 2.353 65 H HA -0.136 4.420 4.556 -0.000 0.000 0.298 65 H C 1.676 176.662 175.328 -0.570 0.000 1.103 65 H CA 2.197 58.012 56.048 -0.389 0.000 1.293 65 H CB -0.227 29.097 29.762 -0.730 0.000 1.372 65 H HN 0.605 nan 8.280 nan 0.000 0.501 66 E N -0.262 119.396 120.200 -0.902 0.000 2.478 66 E HA -0.058 4.291 4.350 -0.000 0.000 0.198 66 E C 1.397 177.580 176.600 -0.695 0.000 1.046 66 E CA 0.462 56.032 56.400 -1.385 0.000 0.870 66 E CB 0.196 29.297 29.700 -0.998 0.000 0.818 66 E HN 0.513 nan 8.360 nan 0.000 0.527 67 K N 0.581 120.734 120.400 -0.411 0.000 2.358 67 K HA 0.034 4.354 4.320 -0.000 0.000 0.197 67 K C 0.586 177.085 176.600 -0.167 0.000 1.025 67 K CA 0.150 56.311 56.287 -0.210 0.000 1.104 67 K CB 0.699 33.109 32.500 -0.151 0.000 0.855 67 K HN 0.091 nan 8.250 nan 0.000 0.531 68 T N -2.182 112.223 114.554 -0.248 0.000 2.868 68 T HA 0.290 4.640 4.350 -0.000 0.000 0.292 68 T C 1.391 175.978 174.700 -0.189 0.000 1.028 68 T CA -0.265 61.681 62.100 -0.257 0.000 1.059 68 T CB 1.756 70.303 68.868 -0.534 0.000 0.991 68 T HN 0.042 nan 8.240 nan 0.000 0.531 69 A N 1.605 124.347 122.820 -0.130 0.000 1.902 69 A HA -0.131 4.189 4.320 -0.000 0.000 0.217 69 A C 2.265 179.827 177.584 -0.037 0.000 1.181 69 A CA 1.741 53.745 52.037 -0.055 0.000 0.623 69 A CB -1.358 17.639 19.000 -0.005 0.000 0.818 69 A HN 1.099 nan 8.150 nan 0.000 0.443 70 H N -2.741 116.381 119.070 0.086 0.000 2.387 70 H HA -0.150 4.406 4.556 -0.000 0.000 0.299 70 H C 2.109 177.554 175.328 0.195 0.000 1.090 70 H CA 1.484 57.623 56.048 0.151 0.000 1.332 70 H CB -0.821 29.092 29.762 0.251 0.000 1.386 70 H HN 0.486 nan 8.280 nan 0.000 0.516 71 F N 2.634 122.460 119.950 -0.207 0.000 2.051 71 F HA -0.110 4.417 4.527 -0.000 0.000 0.296 71 F C 2.896 178.657 175.800 -0.066 0.000 1.122 71 F CA 2.034 59.950 58.000 -0.140 0.000 1.201 71 F CB -0.587 38.135 39.000 -0.464 0.000 0.978 71 F HN 0.249 nan 8.300 nan 0.000 0.472 72 A N 0.018 122.841 122.820 0.004 0.000 1.908 72 A HA -0.306 4.014 4.320 -0.000 0.000 0.218 72 A C 2.240 179.730 177.584 -0.158 0.000 1.181 72 A CA 2.002 53.991 52.037 -0.079 0.000 0.627 72 A CB -1.214 17.784 19.000 -0.004 0.000 0.818 72 A HN 0.681 nan 8.150 nan 0.000 0.445 73 Q N -1.576 118.122 119.800 -0.169 0.000 1.993 73 Q HA -0.216 4.124 4.340 -0.000 0.000 0.202 73 Q C 1.959 177.767 176.000 -0.319 0.000 0.984 73 Q CA 2.143 57.771 55.803 -0.293 0.000 0.837 73 Q CB -0.308 28.163 28.738 -0.445 0.000 0.902 73 Q HN 0.766 nan 8.270 nan 0.000 0.423 74 Y N -0.571 119.702 120.300 -0.046 0.000 2.286 74 Y HA -0.098 4.452 4.550 -0.000 0.000 0.293 74 Y C 2.308 178.156 175.900 -0.087 0.000 1.124 74 Y CA 0.611 58.692 58.100 -0.031 0.000 1.178 74 Y CB 0.235 38.712 38.460 0.029 0.000 1.010 74 Y HN -0.005 nan 8.280 nan 0.000 0.536 75 V N -0.359 119.482 119.914 -0.122 0.000 2.358 75 V HA -0.237 3.883 4.120 -0.000 0.000 0.246 75 V C 2.533 178.546 176.094 -0.136 0.000 1.047 75 V CA 1.905 64.067 62.300 -0.231 0.000 1.035 75 V CB -1.346 30.065 31.823 -0.687 0.000 0.658 75 V HN 0.575 nan 8.190 nan 0.000 0.452 76 G N 0.227 108.940 108.800 -0.145 0.000 2.476 76 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.218 76 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.218 76 G C 1.580 176.459 174.900 -0.035 0.000 1.164 76 G CA 1.370 46.420 45.100 -0.083 0.000 0.768 76 G HN 0.485 nan 8.290 nan 0.000 0.560 77 I N 0.571 121.131 120.570 -0.017 0.000 2.127 77 I HA -0.179 3.991 4.170 -0.000 0.000 0.241 77 I C 2.714 178.869 176.117 0.063 0.000 1.075 77 I CA 1.013 62.332 61.300 0.032 0.000 1.334 77 I CB -0.224 37.821 38.000 0.074 0.000 1.040 77 I HN 0.166 nan 8.210 nan 0.000 0.405 78 I N 0.073 120.694 120.570 0.085 0.000 2.226 78 I HA -0.313 3.857 4.170 -0.000 0.000 0.245 78 I C 2.525 178.683 176.117 0.069 0.000 1.100 78 I CA 1.419 62.786 61.300 0.113 0.000 1.374 78 I CB -0.457 37.634 38.000 0.151 0.000 1.057 78 I HN 0.300 nan 8.210 nan 0.000 0.413 79 Q N 0.146 119.964 119.800 0.029 0.000 2.226 79 Q HA -0.249 4.091 4.340 -0.000 0.000 0.204 79 Q C 2.002 178.014 176.000 0.020 0.000 0.975 79 Q CA 1.280 57.092 55.803 0.015 0.000 0.866 79 Q CB -0.024 28.710 28.738 -0.007 0.000 0.915 79 Q HN 0.329 nan 8.270 nan 0.000 0.440 80 E N 0.365 120.579 120.200 0.022 0.000 2.216 80 E HA -0.040 4.310 4.350 -0.000 0.000 0.192 80 E C 1.410 178.031 176.600 0.034 0.000 0.988 80 E CA 0.664 57.077 56.400 0.022 0.000 0.834 80 E CB 0.183 29.893 29.700 0.015 0.000 0.772 80 E HN 0.280 nan 8.360 nan 0.000 0.479 81 L N -1.040 120.214 121.223 0.052 0.000 2.416 81 L HA 0.372 4.712 4.340 -0.000 0.000 0.216 81 L C 0.722 177.636 176.870 0.073 0.000 1.098 81 L CA 0.305 55.184 54.840 0.066 0.000 0.840 81 L CB 0.226 42.338 42.059 0.089 0.000 0.981 81 L HN 0.026 nan 8.230 nan 0.000 0.462 82 A N -1.295 121.565 122.820 0.066 0.000 2.581 82 A HA 0.679 4.999 4.320 -0.000 0.000 0.290 82 A C -1.206 176.396 177.584 0.030 0.000 1.119 82 A CA -0.717 51.357 52.037 0.061 0.000 0.670 82 A CB 1.317 20.376 19.000 0.098 0.000 1.280 82 A HN -0.128 nan 8.150 nan 0.000 0.425 86 L N 3.896 125.169 121.223 0.083 0.000 2.292 86 L HA 0.477 4.817 4.340 -0.000 0.000 0.284 86 L C -0.838 176.059 176.870 0.045 0.000 1.065 86 L CA -0.079 54.798 54.840 0.062 0.000 0.806 86 L CB 0.918 43.013 42.059 0.060 0.000 1.175 86 L HN 0.624 nan 8.230 nan 0.000 0.431 87 E N 4.921 125.144 120.200 0.038 0.000 2.210 87 E HA 0.343 4.693 4.350 -0.000 0.000 0.266 87 E C -1.427 175.038 176.600 -0.225 0.000 0.883 87 E CA -0.891 55.458 56.400 -0.086 0.000 0.761 87 E CB 2.564 32.317 29.700 0.088 0.000 1.156 87 E HN 0.385 nan 8.360 nan 0.000 0.412 88 K N 3.120 123.235 120.400 -0.476 0.000 2.270 88 K HA 0.553 4.873 4.320 -0.000 0.000 0.255 88 K C -1.669 174.528 176.600 -0.671 0.000 0.936 88 K CA -0.412 55.666 56.287 -0.348 0.000 0.809 88 K CB 0.841 33.249 32.500 -0.153 0.000 1.131 88 K HN 0.321 nan 8.250 nan 0.000 0.427 89 F N 1.161 121.139 119.950 0.046 0.000 2.588 89 F HA 0.361 4.888 4.527 -0.000 0.000 0.310 89 F C -0.168 175.664 175.800 0.053 0.000 1.082 89 F CA -0.864 57.147 58.000 0.018 0.000 0.929 89 F CB 2.200 41.175 39.000 -0.041 0.000 1.254 89 F HN 0.406 nan 8.300 nan 0.000 0.455 90 E N 1.491 121.827 120.200 0.225 0.000 2.204 90 E HA 0.385 4.735 4.350 -0.000 0.000 0.276 90 E C -0.888 175.822 176.600 0.183 0.000 0.974 90 E CA -0.758 55.774 56.400 0.221 0.000 0.815 90 E CB 1.616 31.412 29.700 0.160 0.000 1.119 90 E HN 0.299 nan 8.360 nan 0.000 0.393 91 F N 0.000 120.002 119.950 0.087 0.000 2.286 91 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 91 F CA 0.000 58.034 58.000 0.057 0.000 1.383 91 F CB 0.000 39.027 39.000 0.045 0.000 1.145 91 F HN 0.000 nan 8.300 nan 0.000 0.574