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 1pfp_1_A DATA FIRST_RESID 31 DATA SEQUENCE ALSYREAVLR AVDRLNEQSS EANLYRLLEL DQXXXXXXDP GTPKPVSFTV DATA SEQUENCE KETVXPRPTR QPPELXDFKE NGRVKQXVGT VTLDXXXXXL DITXNEVQ 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 31 A HA 0.000 nan 4.320 nan 0.000 0.244 31 A C 0.000 177.648 177.584 0.107 0.000 1.274 31 A CA 0.000 52.073 52.037 0.060 0.000 0.836 31 A CB 0.000 19.006 19.000 0.011 0.000 0.831 32 L N 1.075 122.339 121.223 0.067 0.000 2.095 32 L HA 0.150 4.490 4.340 -0.000 0.000 0.204 32 L C 2.252 179.153 176.870 0.052 0.000 1.080 32 L CA 2.834 57.706 54.840 0.053 0.000 0.759 32 L CB -0.892 41.184 42.059 0.029 0.000 0.914 32 L HN 0.357 nan 8.230 nan 0.000 0.439 33 S N -1.238 114.496 115.700 0.056 0.000 2.374 33 S HA -0.279 4.191 4.470 -0.000 0.000 0.227 33 S C 1.820 176.459 174.600 0.064 0.000 1.037 33 S CA 1.744 59.972 58.200 0.048 0.000 1.024 33 S CB -0.584 62.648 63.200 0.053 0.000 0.861 33 S HN 0.576 nan 8.310 nan 0.000 0.456 34 Y N 2.595 122.885 120.300 -0.017 0.000 2.036 34 Y HA -0.224 4.326 4.550 -0.000 0.000 0.273 34 Y C 2.417 178.293 175.900 -0.041 0.000 1.135 34 Y CA 1.787 59.874 58.100 -0.020 0.000 1.106 34 Y CB -0.486 37.968 38.460 -0.011 0.000 0.976 34 Y HN 0.092 nan 8.280 nan 0.000 0.483 35 R N 0.125 120.635 120.500 0.017 0.000 2.119 35 R HA -0.243 4.097 4.340 -0.000 0.000 0.246 35 R C 2.143 178.349 176.300 -0.156 0.000 1.146 35 R CA 2.105 58.149 56.100 -0.094 0.000 0.962 35 R CB -0.568 29.736 30.300 0.007 0.000 0.863 35 R HN 0.534 nan 8.270 nan 0.000 0.442 36 E N 0.171 120.316 120.200 -0.092 0.000 2.150 36 E HA -0.132 4.218 4.350 -0.000 0.000 0.193 36 E C 1.967 178.494 176.600 -0.121 0.000 0.985 36 E CA 1.056 57.404 56.400 -0.087 0.000 0.814 36 E CB -0.014 29.660 29.700 -0.044 0.000 0.752 36 E HN 0.391 nan 8.360 nan 0.000 0.466 37 A N 0.439 123.170 122.820 -0.148 0.000 1.929 37 A HA -0.085 4.234 4.320 -0.000 0.000 0.216 37 A C 2.392 179.836 177.584 -0.233 0.000 1.176 37 A CA 0.718 52.661 52.037 -0.156 0.000 0.628 37 A CB -0.351 18.566 19.000 -0.138 0.000 0.816 37 A HN 0.111 nan 8.150 nan 0.000 0.444 38 V N 0.409 120.101 119.914 -0.370 0.000 2.343 38 V HA -0.254 3.865 4.120 -0.000 0.000 0.247 38 V C 2.547 178.377 176.094 -0.440 0.000 1.051 38 V CA 1.898 63.883 62.300 -0.524 0.000 1.036 38 V CB -0.748 30.651 31.823 -0.706 0.000 0.654 38 V HN 0.577 nan 8.190 nan 0.000 0.451 39 L N -0.229 120.814 121.223 -0.299 0.000 2.079 39 L HA -0.219 4.121 4.340 -0.000 0.000 0.210 39 L C 2.711 179.502 176.870 -0.132 0.000 1.081 39 L CA 1.994 56.717 54.840 -0.195 0.000 0.752 39 L CB -0.647 41.334 42.059 -0.129 0.000 0.896 39 L HN 0.322 nan 8.230 nan 0.000 0.433 40 R N 0.459 120.888 120.500 -0.119 0.000 2.092 40 R HA -0.123 4.216 4.340 -0.000 0.000 0.231 40 R C 2.331 178.599 176.300 -0.053 0.000 1.119 40 R CA 1.215 57.272 56.100 -0.071 0.000 0.970 40 R CB -0.149 30.113 30.300 -0.063 0.000 0.864 40 R HN 0.297 nan 8.270 nan 0.000 0.440 41 A N 0.491 123.266 122.820 -0.075 0.000 1.933 41 A HA -0.081 4.239 4.320 -0.000 0.000 0.218 41 A C 2.224 179.831 177.584 0.038 0.000 1.175 41 A CA 1.471 53.503 52.037 -0.010 0.000 0.628 41 A CB -0.486 18.523 19.000 0.014 0.000 0.814 41 A HN 0.217 nan 8.150 nan 0.000 0.444 42 V N 0.715 120.625 119.914 -0.006 0.000 2.343 42 V HA -0.253 3.867 4.120 -0.000 0.000 0.247 42 V C 2.132 178.257 176.094 0.053 0.000 1.051 42 V CA 2.288 64.626 62.300 0.064 0.000 1.036 42 V CB -0.783 31.056 31.823 0.027 0.000 0.654 42 V HN 0.502 nan 8.190 nan 0.000 0.451 43 D N -0.148 120.261 120.400 0.015 0.000 2.117 43 D HA -0.130 4.510 4.640 -0.000 0.000 0.197 43 D C 2.431 178.745 176.300 0.024 0.000 0.987 43 D CA 1.170 55.181 54.000 0.017 0.000 0.829 43 D CB -0.208 40.590 40.800 -0.003 0.000 0.961 43 D HN 0.394 nan 8.370 nan 0.000 0.460 44 R N 0.045 120.557 120.500 0.020 0.000 2.092 44 R HA 0.031 4.371 4.340 -0.000 0.000 0.231 44 R C 2.552 178.870 176.300 0.029 0.000 1.119 44 R CA 0.367 56.480 56.100 0.021 0.000 0.970 44 R CB -0.240 30.069 30.300 0.015 0.000 0.864 44 R HN 0.183 nan 8.270 nan 0.000 0.440 45 L N 0.907 122.155 121.223 0.041 0.000 2.042 45 L HA -0.219 4.121 4.340 -0.000 0.000 0.210 45 L C 1.783 178.679 176.870 0.045 0.000 1.076 45 L CA 1.102 55.962 54.840 0.034 0.000 0.749 45 L CB -0.437 41.643 42.059 0.036 0.000 0.893 45 L HN 0.198 nan 8.230 nan 0.000 0.432 46 N N -0.626 118.115 118.700 0.069 0.000 2.381 46 N HA -0.138 4.602 4.740 -0.000 0.000 0.182 46 N C 1.742 177.285 175.510 0.054 0.000 1.025 46 N CA 0.768 53.869 53.050 0.084 0.000 0.888 46 N CB -0.039 38.502 38.487 0.089 0.000 0.965 46 N HN 0.347 nan 8.380 nan 0.000 0.438 47 E N 1.049 121.271 120.200 0.037 0.000 2.016 47 E HA -0.146 4.203 4.350 -0.000 0.000 0.190 47 E C 1.786 178.401 176.600 0.025 0.000 0.985 47 E CA 0.733 57.149 56.400 0.026 0.000 0.802 47 E CB -0.447 29.264 29.700 0.018 0.000 0.762 47 E HN 0.649 nan 8.360 nan 0.000 0.448 48 Q N 0.880 120.693 119.800 0.021 0.000 2.541 48 Q HA 0.027 4.366 4.340 -0.000 0.000 0.215 48 Q C 0.830 176.841 176.000 0.019 0.000 0.977 48 Q CA 0.400 56.212 55.803 0.016 0.000 0.934 48 Q CB 0.055 28.798 28.738 0.009 0.000 0.988 48 Q HN -0.108 nan 8.270 nan 0.000 0.521 49 S N -0.455 115.264 115.700 0.031 0.000 2.601 49 S HA 0.287 4.757 4.470 -0.000 0.000 0.271 49 S C 0.218 174.843 174.600 0.042 0.000 1.305 49 S CA -0.513 57.712 58.200 0.043 0.000 1.022 49 S CB 1.383 64.631 63.200 0.080 0.000 0.940 49 S HN 0.338 nan 8.310 nan 0.000 0.525 50 S N 1.799 117.525 115.700 0.043 0.000 2.666 50 S HA 0.203 4.673 4.470 -0.000 0.000 0.239 50 S C -0.128 174.502 174.600 0.049 0.000 1.031 50 S CA -0.511 57.712 58.200 0.039 0.000 1.015 50 S CB 0.115 63.331 63.200 0.026 0.000 0.981 50 S HN 0.784 nan 8.310 nan 0.000 0.547 51 E N 1.450 121.695 120.200 0.076 0.000 2.436 51 E HA 0.132 4.482 4.350 -0.000 0.000 0.262 51 E C 1.128 177.769 176.600 0.068 0.000 1.063 51 E CA 0.241 56.699 56.400 0.096 0.000 0.944 51 E CB 0.390 30.205 29.700 0.191 0.000 0.950 51 E HN 0.301 nan 8.360 nan 0.000 0.444 52 A N 3.885 126.731 122.820 0.042 0.000 2.015 52 A HA -0.111 4.209 4.320 -0.000 0.000 0.219 52 A C 0.648 178.233 177.584 0.002 0.000 1.163 52 A CA 1.064 53.111 52.037 0.017 0.000 0.646 52 A CB -0.006 18.997 19.000 0.005 0.000 0.806 52 A HN 0.499 nan 8.150 nan 0.000 0.448 53 N N -1.046 117.644 118.700 -0.016 0.000 2.265 53 N HA 0.476 5.216 4.740 -0.000 0.000 0.300 53 N C -1.045 174.426 175.510 -0.064 0.000 1.148 53 N CA -0.533 52.477 53.050 -0.066 0.000 0.772 53 N CB 1.357 39.764 38.487 -0.133 0.000 1.434 53 N HN 0.143 nan 8.380 nan 0.000 0.481 54 L N 1.595 122.787 121.223 -0.052 0.000 2.456 54 L HA 0.176 4.516 4.340 -0.000 0.000 0.272 54 L C -0.364 176.467 176.870 -0.064 0.000 1.189 54 L CA 0.118 54.961 54.840 0.004 0.000 0.846 54 L CB 0.091 42.147 42.059 -0.005 0.000 1.111 54 L HN 0.389 nan 8.230 nan 0.000 0.475 55 Y N 2.057 122.383 120.300 0.043 0.000 2.457 55 Y HA 0.550 5.100 4.550 -0.000 0.000 0.333 55 Y C 0.247 176.191 175.900 0.074 0.000 1.119 55 Y CA -0.579 57.569 58.100 0.079 0.000 1.143 55 Y CB 1.614 40.130 38.460 0.094 0.000 1.230 55 Y HN 0.503 nan 8.280 nan 0.000 0.469 56 R N 1.877 122.544 120.500 0.279 0.000 2.771 56 R HA 0.610 4.950 4.340 -0.000 0.000 0.274 56 R C -1.886 174.601 176.300 0.312 0.000 0.987 56 R CA -1.195 55.018 56.100 0.188 0.000 0.908 56 R CB 1.229 31.513 30.300 -0.028 0.000 1.213 56 R HN 0.632 nan 8.270 nan 0.000 0.468 57 L N 2.792 124.142 121.223 0.212 0.000 2.584 57 L HA 0.008 4.348 4.340 -0.000 0.000 0.272 57 L C 0.235 177.298 176.870 0.321 0.000 1.195 57 L CA 0.161 55.133 54.840 0.220 0.000 0.920 57 L CB 0.702 42.799 42.059 0.063 0.000 1.173 57 L HN 0.873 nan 8.230 nan 0.000 0.489 58 L N 3.775 125.166 121.223 0.280 0.000 2.286 58 L HA 0.420 4.760 4.340 -0.000 0.000 0.203 58 L C 0.305 177.244 176.870 0.115 0.000 1.068 58 L CA 0.832 55.772 54.840 0.166 0.000 0.811 58 L CB -0.030 42.041 42.059 0.019 0.000 0.989 58 L HN 0.838 nan 8.230 nan 0.000 0.467 59 E N -0.584 119.701 120.200 0.141 0.000 2.381 59 E HA 0.333 4.683 4.350 -0.000 0.000 0.286 59 E C -2.074 174.627 176.600 0.168 0.000 0.960 59 E CA -0.598 55.872 56.400 0.116 0.000 0.793 59 E CB 1.502 31.248 29.700 0.076 0.000 1.225 59 E HN -0.030 nan 8.360 nan 0.000 0.420 60 L N 4.830 126.134 121.223 0.136 0.000 2.295 60 L HA 0.448 4.788 4.340 -0.000 0.000 0.281 60 L C -0.763 176.201 176.870 0.157 0.000 1.018 60 L CA -0.179 54.758 54.840 0.163 0.000 0.841 60 L CB 0.736 42.853 42.059 0.097 0.000 1.218 60 L HN 0.548 nan 8.230 nan 0.000 0.424 61 D N 2.711 123.217 120.400 0.176 0.000 2.425 61 D HA 0.218 4.858 4.640 -0.000 0.000 0.274 61 D C -0.132 176.255 176.300 0.144 0.000 1.242 61 D CA -0.299 53.778 54.000 0.128 0.000 1.060 61 D CB 0.505 41.362 40.800 0.095 0.000 1.112 61 D HN 0.677 nan 8.370 nan 0.000 0.561 70 P HA 0.376 nan 4.420 nan 0.000 0.240 70 P C 1.115 178.422 177.300 0.011 0.000 1.190 70 P CA 0.953 64.058 63.100 0.008 0.000 0.781 70 P CB 0.724 32.429 31.700 0.007 0.000 0.931 71 G N -1.676 107.134 108.800 0.016 0.000 2.367 71 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.181 71 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.181 71 G C 0.317 175.230 174.900 0.022 0.000 1.000 71 G CA -0.073 45.039 45.100 0.019 0.000 0.693 71 G HN 0.446 nan 8.290 nan 0.000 0.480 72 T N 3.129 117.696 114.554 0.021 0.000 2.932 72 T HA 0.450 4.800 4.350 -0.000 0.000 0.312 72 T C -1.936 172.784 174.700 0.034 0.000 1.071 72 T CA -0.194 61.920 62.100 0.023 0.000 1.128 72 T CB 0.747 69.627 68.868 0.020 0.000 0.984 72 T HN 0.063 nan 8.240 nan 0.000 0.549 73 P HA 0.060 nan 4.420 nan 0.000 0.266 73 P C -0.688 176.652 177.300 0.066 0.000 1.186 73 P CA 0.145 63.273 63.100 0.047 0.000 0.767 73 P CB 0.357 32.080 31.700 0.039 0.000 0.820 74 K N 3.534 123.994 120.400 0.100 0.000 2.182 74 K HA 0.438 4.758 4.320 -0.000 0.000 0.262 74 K C -2.589 174.117 176.600 0.176 0.000 0.957 74 K CA -2.548 53.828 56.287 0.149 0.000 0.842 74 K CB 0.529 33.172 32.500 0.238 0.000 1.099 74 K HN 0.193 nan 8.250 nan 0.000 0.438 75 P HA 0.025 nan 4.420 nan 0.000 0.267 75 P C -0.492 176.956 177.300 0.247 0.000 1.209 75 P CA -0.375 62.814 63.100 0.148 0.000 0.763 75 P CB 0.527 32.285 31.700 0.097 0.000 0.816 76 V N 0.598 120.638 119.914 0.210 0.000 2.604 76 V HA 0.811 4.931 4.120 -0.000 0.000 0.305 76 V C -0.378 175.840 176.094 0.206 0.000 1.043 76 V CA -0.811 61.648 62.300 0.265 0.000 0.888 76 V CB 2.011 33.973 31.823 0.231 0.000 0.995 76 V HN 0.467 nan 8.190 nan 0.000 0.429 77 S N 4.752 120.592 115.700 0.233 0.000 2.594 77 S HA 0.923 5.393 4.470 -0.000 0.000 0.296 77 S C -1.023 173.714 174.600 0.228 0.000 1.124 77 S CA -0.511 57.757 58.200 0.114 0.000 1.011 77 S CB 0.946 64.186 63.200 0.065 0.000 1.016 77 S HN 1.506 nan 8.310 nan 0.000 0.485 78 F N 0.531 120.490 119.950 0.014 0.000 2.686 78 F HA 0.803 5.330 4.527 -0.000 0.000 0.311 78 F C -0.529 175.275 175.800 0.007 0.000 1.128 78 F CA -0.886 57.122 58.000 0.014 0.000 0.946 78 F CB 0.923 39.927 39.000 0.007 0.000 1.336 78 F HN 0.447 nan 8.300 nan 0.000 0.457 79 T N 0.242 114.893 114.554 0.162 0.000 2.925 79 T HA 0.798 5.148 4.350 -0.000 0.000 0.285 79 T C -0.593 174.246 174.700 0.232 0.000 1.021 79 T CA -0.448 61.697 62.100 0.076 0.000 1.042 79 T CB 1.569 70.463 68.868 0.044 0.000 1.037 79 T HN 1.506 nan 8.240 nan 0.000 0.481 80 V N -1.181 118.835 119.914 0.170 0.000 2.962 80 V HA 0.860 4.980 4.120 -0.000 0.000 0.313 80 V C -0.769 175.521 176.094 0.327 0.000 1.099 80 V CA -1.182 61.291 62.300 0.289 0.000 0.971 80 V CB 1.818 33.812 31.823 0.285 0.000 1.028 80 V HN 1.186 nan 8.190 nan 0.000 0.430 81 K N 1.271 121.938 120.400 0.445 0.000 2.422 81 K HA 0.468 4.788 4.320 -0.000 0.000 0.251 81 K C -0.560 176.220 176.600 0.301 0.000 0.933 81 K CA -0.574 55.931 56.287 0.364 0.000 0.798 81 K CB 2.610 35.173 32.500 0.106 0.000 1.238 81 K HN 1.039 nan 8.250 nan 0.000 0.428 82 E N 1.612 121.789 120.200 -0.038 0.000 2.392 82 E HA 0.033 4.383 4.350 -0.000 0.000 0.264 82 E C -0.558 175.980 176.600 -0.104 0.000 1.024 82 E CA 0.002 56.125 56.400 -0.462 0.000 0.903 82 E CB 0.759 30.186 29.700 -0.456 0.000 0.963 82 E HN 0.635 nan 8.360 nan 0.000 0.432 83 T N 0.080 114.534 114.554 -0.166 0.000 2.919 83 T HA 0.518 4.867 4.350 -0.000 0.000 0.282 83 T C 0.455 175.101 174.700 -0.090 0.000 1.020 83 T CA -0.442 61.603 62.100 -0.092 0.000 0.994 83 T CB 0.983 69.766 68.868 -0.141 0.000 1.180 83 T HN 0.397 nan 8.240 nan 0.000 0.566 87 R N 0.673 121.173 120.500 -0.001 0.000 2.081 87 R HA -0.002 4.338 4.340 -0.000 0.000 0.235 87 R C -1.113 175.194 176.300 0.012 0.000 1.131 87 R CA 1.049 57.158 56.100 0.014 0.000 0.960 87 R CB -1.001 29.318 30.300 0.032 0.000 0.856 87 R HN 0.409 nan 8.270 nan 0.000 0.436 88 P HA 0.150 nan 4.420 nan 0.000 0.247 88 P C -1.349 175.950 177.300 -0.001 0.000 1.756 88 P CA 0.490 63.593 63.100 0.005 0.000 1.117 88 P CB 1.039 32.742 31.700 0.005 0.000 1.869 89 T N 2.708 117.260 114.554 -0.002 0.000 3.293 89 T HA 0.225 4.575 4.350 -0.000 0.000 0.320 89 T C 0.836 175.531 174.700 -0.008 0.000 0.995 89 T CA -0.476 61.619 62.100 -0.008 0.000 1.041 89 T CB 1.069 69.929 68.868 -0.014 0.000 1.058 89 T HN 0.138 nan 8.240 nan 0.000 0.453 90 R N 1.380 121.875 120.500 -0.009 0.000 2.328 90 R HA 0.085 4.425 4.340 -0.000 0.000 0.200 90 R C 0.518 176.809 176.300 -0.014 0.000 0.983 90 R CA 0.091 56.185 56.100 -0.009 0.000 1.062 90 R CB 0.176 30.471 30.300 -0.008 0.000 0.956 90 R HN 0.417 nan 8.270 nan 0.000 0.479 91 Q N 1.181 120.970 119.800 -0.018 0.000 2.304 91 Q HA 0.141 4.481 4.340 -0.000 0.000 0.260 91 Q C -2.339 173.645 176.000 -0.027 0.000 0.965 91 Q CA -2.056 53.732 55.803 -0.025 0.000 0.898 91 Q CB 0.965 29.684 28.738 -0.031 0.000 1.196 91 Q HN -0.110 nan 8.270 nan 0.000 0.402 92 P HA 0.030 nan 4.420 nan 0.000 0.268 92 P C -2.186 175.086 177.300 -0.046 0.000 1.205 92 P CA -0.998 62.083 63.100 -0.032 0.000 0.771 92 P CB 0.426 32.106 31.700 -0.033 0.000 0.858 93 P HA -0.212 nan 4.420 nan 0.000 0.217 93 P C 1.230 178.463 177.300 -0.111 0.000 1.148 93 P CA 1.468 64.531 63.100 -0.061 0.000 0.828 93 P CB -0.222 31.464 31.700 -0.023 0.000 0.783 94 E N -0.817 119.327 120.200 -0.092 0.000 2.338 94 E HA -0.067 4.283 4.350 -0.000 0.000 0.197 94 E C 0.735 177.264 176.600 -0.120 0.000 1.007 94 E CA 0.316 56.648 56.400 -0.113 0.000 0.849 94 E CB -0.518 29.141 29.700 -0.069 0.000 0.774 94 E HN 0.210 nan 8.360 nan 0.000 0.506 98 F N 1.372 121.313 119.950 -0.016 0.000 2.572 98 F HA 0.069 4.596 4.527 -0.000 0.000 0.370 98 F C 1.593 177.375 175.800 -0.030 0.000 1.103 98 F CA 0.297 58.284 58.000 -0.022 0.000 1.286 98 F CB 0.447 39.444 39.000 -0.006 0.000 1.105 98 F HN -0.003 nan 8.300 nan 0.000 0.583 99 K N 2.733 123.225 120.400 0.153 0.000 2.339 99 K HA 0.067 4.386 4.320 -0.000 0.000 0.286 99 K C -0.134 176.506 176.600 0.067 0.000 1.050 99 K CA -0.564 55.761 56.287 0.063 0.000 0.956 99 K CB 0.504 33.007 32.500 0.005 0.000 0.990 99 K HN 0.596 nan 8.250 nan 0.000 0.475 100 E N 4.021 124.249 120.200 0.046 0.000 2.480 100 E HA -0.143 4.207 4.350 -0.000 0.000 0.258 100 E C -0.764 175.846 176.600 0.016 0.000 0.984 100 E CA 1.122 57.540 56.400 0.029 0.000 0.930 100 E CB -0.264 29.448 29.700 0.021 0.000 0.936 100 E HN 0.767 nan 8.360 nan 0.000 0.466 101 N N 1.922 120.628 118.700 0.010 0.000 2.776 101 N HA -0.185 4.555 4.740 -0.000 0.000 0.249 101 N C -0.245 175.270 175.510 0.009 0.000 1.111 101 N CA 0.101 53.155 53.050 0.007 0.000 0.711 101 N CB -1.211 37.279 38.487 0.006 0.000 1.065 101 N HN 0.530 nan 8.380 nan 0.000 0.556 102 G N 0.647 109.454 108.800 0.012 0.000 2.415 102 G HA2 0.343 4.303 3.960 -0.000 0.000 0.269 102 G HA3 0.343 4.303 3.960 -0.000 0.000 0.269 102 G C 0.143 175.062 174.900 0.032 0.000 1.209 102 G CA -0.510 44.595 45.100 0.008 0.000 0.835 102 G HN 0.298 nan 8.290 nan 0.000 0.534 103 R N 0.925 121.458 120.500 0.055 0.000 2.640 103 R HA 0.217 4.557 4.340 -0.000 0.000 0.270 103 R C -0.501 175.917 176.300 0.197 0.000 1.024 103 R CA -0.048 56.125 56.100 0.123 0.000 1.085 103 R CB 0.335 30.749 30.300 0.189 0.000 0.963 103 R HN 0.209 nan 8.270 nan 0.000 0.426 104 V N 5.062 125.057 119.914 0.134 0.000 2.513 104 V HA 0.381 4.500 4.120 -0.000 0.000 0.299 104 V C -0.302 175.834 176.094 0.070 0.000 1.035 104 V CA -0.659 61.711 62.300 0.116 0.000 0.889 104 V CB 1.749 33.593 31.823 0.036 0.000 0.988 104 V HN 0.778 nan 8.190 nan 0.000 0.440 105 K N 3.029 123.448 120.400 0.031 0.000 2.316 105 K HA 0.663 4.983 4.320 -0.000 0.000 0.251 105 K C -0.770 175.764 176.600 -0.110 0.000 0.934 105 K CA -0.880 55.361 56.287 -0.076 0.000 0.802 105 K CB 2.722 35.107 32.500 -0.192 0.000 1.171 105 K HN 0.614 nan 8.250 nan 0.000 0.426 109 G N 1.707 110.509 108.800 0.003 0.000 2.458 109 G HA2 0.696 4.656 3.960 -0.000 0.000 0.066 109 G HA3 0.696 4.656 3.960 -0.000 0.000 0.066 109 G C -0.164 174.767 174.900 0.052 0.000 0.986 109 G CA 0.871 45.983 45.100 0.021 0.000 1.131 109 G HN 2.551 nan 8.290 nan 0.000 0.453 110 T N -2.261 112.327 114.554 0.056 0.000 2.843 110 T HA 0.822 5.172 4.350 -0.000 0.000 0.302 110 T C -0.765 173.966 174.700 0.052 0.000 1.232 110 T CA 0.110 62.251 62.100 0.067 0.000 1.009 110 T CB 1.381 70.282 68.868 0.056 0.000 1.254 110 T HN 2.124 nan 8.240 nan 0.000 0.504 111 V N -0.880 119.061 119.914 0.046 0.000 2.823 111 V HA 0.935 5.055 4.120 -0.000 0.000 0.312 111 V C 0.064 176.177 176.094 0.031 0.000 1.072 111 V CA -0.421 61.888 62.300 0.015 0.000 0.937 111 V CB 1.413 33.206 31.823 -0.049 0.000 1.013 111 V HN 1.407 nan 8.190 nan 0.000 0.430 112 T N 1.609 116.174 114.554 0.019 0.000 2.806 112 T HA 0.539 4.889 4.350 -0.000 0.000 0.290 112 T C 0.920 175.632 174.700 0.019 0.000 0.966 112 T CA -0.497 61.617 62.100 0.024 0.000 1.060 112 T CB 1.143 70.021 68.868 0.017 0.000 0.927 112 T HN 0.683 nan 8.240 nan 0.000 0.485 113 L N 1.031 122.274 121.223 0.033 0.000 2.201 113 L HA 0.087 4.427 4.340 -0.000 0.000 0.212 113 L C 1.180 178.060 176.870 0.015 0.000 1.105 113 L CA 0.654 55.513 54.840 0.031 0.000 0.775 113 L CB -0.494 41.594 42.059 0.049 0.000 0.913 113 L HN 0.632 nan 8.230 nan 0.000 0.440 121 D N 3.753 124.163 120.400 0.017 0.000 3.118 121 D HA 0.498 5.138 4.640 -0.000 0.000 0.286 121 D C -0.832 175.477 176.300 0.015 0.000 1.255 121 D CA 0.132 54.139 54.000 0.013 0.000 0.748 121 D CB 0.341 41.149 40.800 0.013 0.000 1.332 121 D HN 0.291 nan 8.370 nan 0.000 0.575 122 I N 1.057 121.632 120.570 0.008 0.000 2.608 122 I HA 0.588 4.758 4.170 -0.000 0.000 0.295 122 I C 0.318 176.409 176.117 -0.044 0.000 1.049 122 I CA -0.260 61.033 61.300 -0.012 0.000 1.063 122 I CB 2.211 40.224 38.000 0.021 0.000 1.248 122 I HN 0.275 nan 8.210 nan 0.000 0.424 126 E N 1.242 121.413 120.200 -0.049 0.000 2.414 126 E HA 0.142 4.492 4.350 -0.000 0.000 0.263 126 E C -0.516 176.071 176.600 -0.022 0.000 1.000 126 E CA -0.258 56.127 56.400 -0.025 0.000 0.914 126 E CB 0.791 30.490 29.700 -0.003 0.000 0.948 126 E HN 0.224 nan 8.360 nan 0.000 0.444 127 V N 5.447 125.352 119.914 -0.015 0.000 2.555 127 V HA 0.008 4.128 4.120 -0.000 0.000 0.286 127 V C 0.496 176.587 176.094 -0.006 0.000 1.044 127 V CA -0.299 61.993 62.300 -0.014 0.000 1.026 127 V CB 1.125 32.941 31.823 -0.013 0.000 0.981 127 V HN 0.703 nan 8.190 nan 0.000 0.480 128 Q N 0.000 119.795 119.800 -0.008 0.000 2.315 128 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 128 Q CA 0.000 55.800 55.803 -0.005 0.000 1.022 128 Q CB 0.000 28.734 28.738 -0.006 0.000 1.108 128 Q HN 0.000 nan 8.270 nan 0.000 0.481