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 1mid_1_A DATA FIRST_RESID 1 DATA SEQUENCE LNcGQVDSKM KPcLTYVQGG PGPSGEccNG VRDLHNQAQS SGDRQTVcNc DATA SEQUENCE LKGIARGIHN LNLNNAASIP SKcNVNVPYT ISPDIDcSRI Y 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.859 176.870 -0.018 0.000 1.165 1 L CA 0.000 54.831 54.840 -0.015 0.000 0.813 1 L CB 0.000 42.046 42.059 -0.021 0.000 0.961 2 N N 0.427 119.118 118.700 -0.015 0.000 2.902 2 N HA 0.382 5.094 4.740 -0.047 0.000 0.268 2 N C 0.165 175.666 175.510 -0.015 0.000 1.450 2 N CA -0.755 52.285 53.050 -0.016 0.000 0.819 2 N CB 1.090 39.570 38.487 -0.013 0.000 1.540 2 N HN 0.360 nan 8.380 nan 0.000 0.545 3 c N -0.883 117.708 118.600 -0.015 0.000 2.422 3 c HA 0.097 4.639 4.570 -0.047 0.000 0.279 3 c C 2.557 176.642 174.090 -0.007 0.000 1.305 3 c CA 1.280 57.601 56.329 -0.012 0.000 1.757 3 c CB -1.714 40.788 42.510 -0.013 0.000 1.962 3 c HN 0.903 nan 8.230 nan 0.000 0.499 4 G N -0.096 108.701 108.800 -0.006 0.000 2.418 4 G HA2 -0.220 3.712 3.960 -0.047 0.000 0.217 4 G HA3 -0.220 3.712 3.960 -0.047 0.000 0.217 4 G C 1.563 176.462 174.900 -0.001 0.000 1.158 4 G CA 0.588 45.686 45.100 -0.003 0.000 0.771 4 G HN 0.676 nan 8.290 nan 0.000 0.545 5 Q N -0.188 119.611 119.800 -0.002 0.000 2.079 5 Q HA -0.042 4.270 4.340 -0.047 0.000 0.200 5 Q C 2.840 178.842 176.000 0.002 0.000 0.974 5 Q CA 1.284 57.087 55.803 -0.000 0.000 0.840 5 Q CB -0.267 28.470 28.738 -0.002 0.000 0.898 5 Q HN 0.370 nan 8.270 nan 0.000 0.430 6 V N 1.865 121.778 119.914 -0.001 0.000 2.287 6 V HA -0.282 3.810 4.120 -0.047 0.000 0.248 6 V C 1.637 177.735 176.094 0.007 0.000 1.053 6 V CA 2.041 64.342 62.300 0.001 0.000 1.027 6 V CB -0.578 31.242 31.823 -0.006 0.000 0.646 6 V HN 0.352 nan 8.190 nan 0.000 0.447 7 D N 0.132 120.535 120.400 0.005 0.000 2.104 7 D HA -0.133 4.478 4.640 -0.047 0.000 0.194 7 D C 2.433 178.740 176.300 0.011 0.000 0.994 7 D CA 1.795 55.800 54.000 0.008 0.000 0.830 7 D CB -0.310 40.493 40.800 0.006 0.000 0.959 7 D HN 0.414 nan 8.370 nan 0.000 0.452 8 S N 0.492 116.198 115.700 0.009 0.000 2.356 8 S HA -0.110 4.332 4.470 -0.047 0.000 0.223 8 S C 1.839 176.448 174.600 0.014 0.000 1.032 8 S CA 0.868 59.074 58.200 0.011 0.000 1.005 8 S CB 0.030 63.235 63.200 0.008 0.000 0.867 8 S HN 0.216 nan 8.310 nan 0.000 0.449 9 K N 0.737 121.146 120.400 0.015 0.000 2.057 9 K HA 0.078 4.370 4.320 -0.047 0.000 0.207 9 K C 1.781 178.395 176.600 0.024 0.000 1.049 9 K CA 0.936 57.234 56.287 0.019 0.000 0.931 9 K CB -0.277 32.236 32.500 0.021 0.000 0.714 9 K HN 0.368 nan 8.250 nan 0.000 0.440 10 M N 0.548 120.163 119.600 0.025 0.000 2.541 10 M HA 0.018 4.470 4.480 -0.047 0.000 0.252 10 M C 1.883 178.204 176.300 0.035 0.000 1.125 10 M CA 0.655 55.975 55.300 0.033 0.000 1.091 10 M CB -0.444 32.175 32.600 0.032 0.000 1.420 10 M HN 0.051 nan 8.290 nan 0.000 0.486 11 K N 1.333 121.750 120.400 0.027 0.000 2.074 11 K HA -0.162 4.129 4.320 -0.047 0.000 0.209 11 K C -1.001 175.619 176.600 0.034 0.000 1.048 11 K CA 1.561 57.865 56.287 0.028 0.000 0.926 11 K CB -0.769 31.744 32.500 0.021 0.000 0.713 11 K HN 0.122 nan 8.250 nan 0.000 0.444 12 P HA -0.098 nan 4.420 nan 0.000 0.223 12 P C 0.397 177.726 177.300 0.049 0.000 1.144 12 P CA 0.944 64.063 63.100 0.031 0.000 0.783 12 P CB 0.056 31.769 31.700 0.020 0.000 0.771 13 c N -2.460 116.179 118.600 0.064 0.000 2.696 13 c HA 0.169 4.710 4.570 -0.047 0.000 0.264 13 c C 2.376 176.539 174.090 0.121 0.000 1.288 13 c CA -0.329 56.067 56.329 0.111 0.000 1.717 13 c CB -1.738 40.842 42.510 0.117 0.000 1.893 13 c HN 0.190 nan 8.230 nan 0.000 0.577 14 L N 2.643 123.911 121.223 0.075 0.000 1.990 14 L HA -0.187 4.124 4.340 -0.047 0.000 0.213 14 L C 2.869 179.774 176.870 0.058 0.000 1.072 14 L CA 2.926 57.799 54.840 0.055 0.000 0.755 14 L CB -1.171 40.913 42.059 0.041 0.000 0.889 14 L HN 0.485 nan 8.230 nan 0.000 0.432 15 T N -3.481 111.116 114.554 0.072 0.000 2.759 15 T HA -0.302 4.019 4.350 -0.047 0.000 0.269 15 T C 1.908 176.668 174.700 0.100 0.000 1.042 15 T CA 1.610 63.752 62.100 0.070 0.000 1.140 15 T CB -1.089 67.820 68.868 0.069 0.000 0.864 15 T HN 0.454 nan 8.240 nan 0.000 0.455 16 Y N 3.162 123.463 120.300 0.001 0.000 2.163 16 Y HA -0.016 4.524 4.550 -0.018 0.000 0.288 16 Y C 2.481 178.378 175.900 -0.004 0.000 1.136 16 Y CA 1.197 59.297 58.100 -0.001 0.000 1.147 16 Y CB -0.632 37.829 38.460 0.001 0.000 0.987 16 Y HN 0.190 nan 8.280 nan 0.000 0.509 17 V N -1.206 118.626 119.914 -0.136 0.000 3.141 17 V HA -0.125 3.967 4.120 -0.047 0.000 0.265 17 V C 1.192 177.187 176.094 -0.164 0.000 1.126 17 V CA 1.625 63.790 62.300 -0.225 0.000 1.141 17 V CB -0.742 31.028 31.823 -0.088 0.000 0.743 17 V HN 0.477 nan 8.190 nan 0.000 0.492 18 Q N 0.843 120.582 119.800 -0.102 0.000 2.212 18 Q HA 0.401 4.713 4.340 -0.047 0.000 0.213 18 Q C 1.516 177.459 176.000 -0.095 0.000 0.874 18 Q CA 0.429 56.179 55.803 -0.087 0.000 0.965 18 Q CB 0.566 29.282 28.738 -0.036 0.000 1.074 18 Q HN 0.897 nan 8.270 nan 0.000 0.473 19 G N -0.052 108.670 108.800 -0.130 0.000 2.175 19 G HA2 -0.232 3.699 3.960 -0.047 0.000 0.244 19 G HA3 -0.232 3.699 3.960 -0.047 0.000 0.244 19 G C 0.400 175.280 174.900 -0.033 0.000 0.982 19 G CA -0.283 44.757 45.100 -0.100 0.000 0.641 19 G HN 0.538 nan 8.290 nan 0.000 0.527 20 G N 0.178 108.983 108.800 0.008 0.000 2.543 20 G HA2 0.718 4.650 3.960 -0.047 0.000 0.290 20 G HA3 0.718 4.650 3.960 -0.047 0.000 0.290 20 G C -1.524 173.474 174.900 0.164 0.000 1.310 20 G CA -0.409 44.733 45.100 0.070 0.000 1.025 20 G HN 0.303 nan 8.290 nan 0.000 0.502 21 P HA 0.513 nan 4.420 nan 0.000 0.274 21 P C 0.312 177.713 177.300 0.168 0.000 1.256 21 P CA 0.558 63.752 63.100 0.156 0.000 0.795 21 P CB 1.515 33.255 31.700 0.067 0.000 1.038 22 G N -0.190 108.594 108.800 -0.025 0.000 2.302 22 G HA2 0.082 4.013 3.960 -0.047 0.000 0.276 22 G HA3 0.082 4.013 3.960 -0.047 0.000 0.276 22 G C -3.228 171.109 174.900 -0.940 0.000 1.316 22 G CA -0.786 44.076 45.100 -0.397 0.000 0.988 22 G HN 0.547 nan 8.290 nan 0.000 0.479 23 P HA 0.386 nan 4.420 nan 0.000 0.271 23 P C 0.570 177.678 177.300 -0.321 0.000 1.216 23 P CA 0.480 63.121 63.100 -0.764 0.000 0.776 23 P CB 1.325 32.706 31.700 -0.532 0.000 0.881 24 S N 1.346 116.940 115.700 -0.177 0.000 2.608 24 S HA 0.232 4.673 4.470 -0.047 0.000 0.261 24 S C 1.805 176.359 174.600 -0.078 0.000 1.314 24 S CA 0.117 58.259 58.200 -0.095 0.000 0.992 24 S CB 0.073 63.246 63.200 -0.045 0.000 0.935 24 S HN 0.566 nan 8.310 nan 0.000 0.564 25 G N 0.020 108.788 108.800 -0.054 0.000 2.422 25 G HA2 -0.119 3.813 3.960 -0.047 0.000 0.218 25 G HA3 -0.119 3.813 3.960 -0.047 0.000 0.218 25 G C 1.187 176.069 174.900 -0.029 0.000 1.146 25 G CA 0.632 45.707 45.100 -0.041 0.000 0.769 25 G HN 0.843 nan 8.290 nan 0.000 0.547 26 E N -0.586 119.601 120.200 -0.021 0.000 2.106 26 E HA -0.126 4.195 4.350 -0.047 0.000 0.192 26 E C 2.494 179.091 176.600 -0.005 0.000 0.984 26 E CA 0.905 57.299 56.400 -0.009 0.000 0.806 26 E CB -0.250 29.448 29.700 -0.003 0.000 0.750 26 E HN 0.456 nan 8.360 nan 0.000 0.458 27 c N 0.304 118.898 118.600 -0.011 0.000 2.432 27 c HA -0.163 4.378 4.570 -0.047 0.000 0.277 27 c C 2.832 176.921 174.090 -0.003 0.000 1.249 27 c CA 0.755 57.084 56.329 0.000 0.000 1.725 27 c CB -1.028 41.478 42.510 -0.006 0.000 2.028 27 c HN 0.547 nan 8.230 nan 0.000 0.477 28 c N 1.276 119.861 118.600 -0.025 0.000 2.435 28 c HA -0.048 4.493 4.570 -0.047 0.000 0.279 28 c C 2.555 176.640 174.090 -0.009 0.000 1.321 28 c CA 1.323 57.639 56.329 -0.022 0.000 1.752 28 c CB -1.681 40.804 42.510 -0.042 0.000 1.959 28 c HN 0.720 nan 8.230 nan 0.000 0.500 29 N N 0.931 119.627 118.700 -0.008 0.000 2.166 29 N HA -0.071 4.641 4.740 -0.047 0.000 0.186 29 N C 1.936 177.452 175.510 0.011 0.000 1.019 29 N CA 1.718 54.768 53.050 -0.001 0.000 0.856 29 N CB -0.754 37.732 38.487 -0.002 0.000 0.993 29 N HN 0.610 nan 8.380 nan 0.000 0.426 30 G N 0.781 109.589 108.800 0.014 0.000 2.402 30 G HA2 -0.154 3.778 3.960 -0.047 0.000 0.216 30 G HA3 -0.154 3.778 3.960 -0.047 0.000 0.216 30 G C 1.741 176.662 174.900 0.035 0.000 1.162 30 G CA 0.661 45.774 45.100 0.022 0.000 0.777 30 G HN 0.177 nan 8.290 nan 0.000 0.539 31 V N 0.720 120.656 119.914 0.037 0.000 2.295 31 V HA -0.190 3.902 4.120 -0.047 0.000 0.246 31 V C 2.948 179.088 176.094 0.075 0.000 1.049 31 V CA 2.112 64.446 62.300 0.057 0.000 1.024 31 V CB -0.485 31.367 31.823 0.048 0.000 0.648 31 V HN 0.311 nan 8.190 nan 0.000 0.447 32 R N -0.255 120.269 120.500 0.041 0.000 2.081 32 R HA -0.187 4.125 4.340 -0.047 0.000 0.235 32 R C 2.131 178.474 176.300 0.072 0.000 1.131 32 R CA 1.871 57.992 56.100 0.036 0.000 0.960 32 R CB -0.427 29.872 30.300 -0.002 0.000 0.856 32 R HN 0.503 nan 8.270 nan 0.000 0.436 33 D N 0.326 120.757 120.400 0.052 0.000 2.117 33 D HA -0.125 4.486 4.640 -0.047 0.000 0.198 33 D C 1.684 178.020 176.300 0.060 0.000 0.982 33 D CA 0.579 54.608 54.000 0.049 0.000 0.828 33 D CB 0.078 40.896 40.800 0.030 0.000 0.967 33 D HN -0.021 nan 8.370 nan 0.000 0.464 34 L N 0.202 121.463 121.223 0.064 0.000 2.046 34 L HA -0.143 4.168 4.340 -0.047 0.000 0.208 34 L C 2.208 179.118 176.870 0.066 0.000 1.077 34 L CA 1.763 56.635 54.840 0.052 0.000 0.747 34 L CB -0.757 41.330 42.059 0.047 0.000 0.896 34 L HN 0.239 nan 8.230 nan 0.000 0.432 35 H N -0.694 118.385 119.070 0.015 0.000 2.353 35 H HA -0.184 4.342 4.556 -0.049 0.000 0.300 35 H C 1.979 177.318 175.328 0.018 0.000 1.090 35 H CA 1.892 57.952 56.048 0.020 0.000 1.327 35 H CB 0.075 29.851 29.762 0.023 0.000 1.383 35 H HN 0.447 nan 8.280 nan 0.000 0.508 36 N N 0.567 119.372 118.700 0.176 0.000 2.244 36 N HA -0.120 4.592 4.740 -0.047 0.000 0.183 36 N C 1.838 177.375 175.510 0.045 0.000 1.016 36 N CA 1.167 54.284 53.050 0.112 0.000 0.866 36 N CB -0.014 38.523 38.487 0.084 0.000 0.980 36 N HN 0.476 nan 8.380 nan 0.000 0.430 37 Q N -0.827 118.989 119.800 0.026 0.000 2.311 37 Q HA 0.183 4.495 4.340 -0.047 0.000 0.203 37 Q C 0.165 176.154 176.000 -0.018 0.000 0.954 37 Q CA 0.687 56.493 55.803 0.005 0.000 0.885 37 Q CB 0.187 28.928 28.738 0.005 0.000 0.963 37 Q HN 0.347 nan 8.270 nan 0.000 0.471 38 A N 1.438 124.230 122.820 -0.047 0.000 3.091 38 A HA 0.058 4.349 4.320 -0.047 0.000 0.264 38 A C 1.027 178.563 177.584 -0.080 0.000 1.673 38 A CA -0.237 51.752 52.037 -0.081 0.000 1.362 38 A CB 0.050 18.970 19.000 -0.133 0.000 1.137 38 A HN 0.155 nan 8.150 nan 0.000 0.617 39 Q N 0.557 120.334 119.800 -0.038 0.000 2.123 39 Q HA -0.024 4.287 4.340 -0.047 0.000 0.196 39 Q C 1.262 177.256 176.000 -0.009 0.000 0.958 39 Q CA 1.299 57.092 55.803 -0.017 0.000 0.841 39 Q CB -0.176 28.562 28.738 -0.000 0.000 0.915 39 Q HN 0.818 nan 8.270 nan 0.000 0.455 40 S N -0.813 114.880 115.700 -0.012 0.000 2.713 40 S HA 0.320 4.762 4.470 -0.047 0.000 0.283 40 S C 1.104 175.697 174.600 -0.011 0.000 1.161 40 S CA -0.493 57.707 58.200 0.000 0.000 0.999 40 S CB 1.792 64.993 63.200 0.001 0.000 1.039 40 S HN -0.003 nan 8.310 nan 0.000 0.548 41 S N 1.160 116.869 115.700 0.016 0.000 2.370 41 S HA -0.028 4.413 4.470 -0.047 0.000 0.226 41 S C 2.073 176.615 174.600 -0.097 0.000 1.033 41 S CA 1.493 59.686 58.200 -0.011 0.000 1.011 41 S CB -1.195 62.067 63.200 0.103 0.000 0.852 41 S HN 0.952 nan 8.310 nan 0.000 0.457 42 G N 1.859 110.622 108.800 -0.062 0.000 2.418 42 G HA2 -0.227 3.704 3.960 -0.047 0.000 0.217 42 G HA3 -0.227 3.704 3.960 -0.047 0.000 0.217 42 G C 1.055 175.906 174.900 -0.080 0.000 1.158 42 G CA 1.026 46.080 45.100 -0.077 0.000 0.771 42 G HN 0.408 nan 8.290 nan 0.000 0.545 43 D N 0.447 120.809 120.400 -0.063 0.000 2.117 43 D HA -0.042 4.570 4.640 -0.047 0.000 0.198 43 D C 2.682 178.930 176.300 -0.087 0.000 0.982 43 D CA 0.549 54.511 54.000 -0.063 0.000 0.828 43 D CB -0.194 40.577 40.800 -0.049 0.000 0.967 43 D HN 0.258 nan 8.370 nan 0.000 0.464 44 R N 0.518 120.956 120.500 -0.104 0.000 2.081 44 R HA -0.090 4.222 4.340 -0.047 0.000 0.235 44 R C 2.399 178.601 176.300 -0.163 0.000 1.131 44 R CA 0.971 56.992 56.100 -0.132 0.000 0.960 44 R CB -0.151 30.072 30.300 -0.128 0.000 0.856 44 R HN 0.329 nan 8.270 nan 0.000 0.436 45 Q N -0.537 119.151 119.800 -0.186 0.000 2.119 45 Q HA -0.097 4.215 4.340 -0.047 0.000 0.201 45 Q C 1.964 177.879 176.000 -0.141 0.000 0.972 45 Q CA 1.702 57.383 55.803 -0.205 0.000 0.847 45 Q CB -0.023 28.572 28.738 -0.239 0.000 0.903 45 Q HN 0.283 nan 8.270 nan 0.000 0.433 46 T N 0.589 115.077 114.554 -0.109 0.000 2.708 46 T HA -0.124 4.197 4.350 -0.047 0.000 0.266 46 T C 2.043 176.701 174.700 -0.070 0.000 1.037 46 T CA 1.298 63.351 62.100 -0.078 0.000 1.146 46 T CB -0.260 68.572 68.868 -0.060 0.000 0.865 46 T HN 0.049 nan 8.240 nan 0.000 0.435 47 V N 0.849 120.718 119.914 -0.074 0.000 2.332 47 V HA -0.238 3.854 4.120 -0.047 0.000 0.248 47 V C 2.811 178.867 176.094 -0.063 0.000 1.055 47 V CA 1.738 64.002 62.300 -0.059 0.000 1.038 47 V CB -0.807 30.980 31.823 -0.060 0.000 0.651 47 V HN 0.702 nan 8.190 nan 0.000 0.450 48 c N 0.758 119.302 118.600 -0.093 0.000 2.436 48 c HA -0.156 4.386 4.570 -0.047 0.000 0.277 48 c C 2.779 176.823 174.090 -0.077 0.000 1.241 48 c CA 1.443 57.712 56.329 -0.099 0.000 1.721 48 c CB -1.475 40.941 42.510 -0.158 0.000 2.043 48 c HN 0.664 nan 8.230 nan 0.000 0.472 49 N N 0.372 119.025 118.700 -0.080 0.000 2.104 49 N HA -0.134 4.578 4.740 -0.047 0.000 0.190 49 N C 1.739 177.223 175.510 -0.043 0.000 1.024 49 N CA 1.992 55.005 53.050 -0.061 0.000 0.853 49 N CB -0.816 37.634 38.487 -0.062 0.000 1.008 49 N HN 0.600 nan 8.380 nan 0.000 0.424 50 c N 0.948 119.524 118.600 -0.040 0.000 2.429 50 c HA 0.019 4.561 4.570 -0.047 0.000 0.277 50 c C 2.856 176.934 174.090 -0.020 0.000 1.262 50 c CA 0.200 56.513 56.329 -0.027 0.000 1.733 50 c CB -1.209 41.286 42.510 -0.024 0.000 2.010 50 c HN 0.400 nan 8.230 nan 0.000 0.483 51 L N 0.611 121.821 121.223 -0.022 0.000 2.240 51 L HA -0.089 4.222 4.340 -0.047 0.000 0.211 51 L C 2.649 179.511 176.870 -0.014 0.000 1.106 51 L CA 1.159 55.991 54.840 -0.012 0.000 0.793 51 L CB -0.641 41.413 42.059 -0.009 0.000 0.927 51 L HN 0.404 nan 8.230 nan 0.000 0.446 52 K N 0.477 120.864 120.400 -0.023 0.000 2.057 52 K HA -0.132 4.159 4.320 -0.047 0.000 0.207 52 K C 2.022 178.613 176.600 -0.015 0.000 1.049 52 K CA 1.403 57.677 56.287 -0.021 0.000 0.931 52 K CB -0.177 32.304 32.500 -0.031 0.000 0.714 52 K HN 0.304 nan 8.250 nan 0.000 0.440 53 G N 1.098 109.888 108.800 -0.016 0.000 2.394 53 G HA2 -0.172 3.760 3.960 -0.047 0.000 0.215 53 G HA3 -0.172 3.760 3.960 -0.047 0.000 0.215 53 G C 1.485 176.381 174.900 -0.006 0.000 1.165 53 G CA 0.654 45.747 45.100 -0.011 0.000 0.784 53 G HN 0.220 nan 8.290 nan 0.000 0.535 54 I N 1.618 122.185 120.570 -0.005 0.000 2.127 54 I HA -0.216 3.926 4.170 -0.047 0.000 0.241 54 I C 3.336 179.455 176.117 0.003 0.000 1.075 54 I CA 1.087 62.387 61.300 0.001 0.000 1.334 54 I CB -0.328 37.673 38.000 0.002 0.000 1.040 54 I HN 0.232 nan 8.210 nan 0.000 0.405 55 A N 1.062 123.882 122.820 0.000 0.000 1.903 55 A HA -0.352 3.940 4.320 -0.047 0.000 0.219 55 A C 2.655 180.240 177.584 0.002 0.000 1.191 55 A CA 3.188 55.225 52.037 -0.001 0.000 0.638 55 A CB -1.273 17.724 19.000 -0.004 0.000 0.823 55 A HN 0.445 nan 8.150 nan 0.000 0.451 56 R N -0.869 119.632 120.500 0.002 0.000 2.159 56 R HA 0.006 4.318 4.340 -0.047 0.000 0.237 56 R C 2.139 178.447 176.300 0.013 0.000 1.131 56 R CA 2.072 58.175 56.100 0.005 0.000 0.982 56 R CB -1.793 nan 30.300 nan 0.000 0.868 56 R HN 0.914 nan 8.270 nan 0.000 0.453 57 G N -0.590 108.218 108.800 0.013 0.000 3.233 57 G HA2 0.367 4.299 3.960 -0.047 0.000 0.234 57 G HA3 0.367 4.299 3.960 -0.047 0.000 0.234 57 G C 0.251 175.171 174.900 0.034 0.000 1.137 57 G CA -0.306 44.806 45.100 0.020 0.000 0.763 57 G HN 0.474 nan 8.290 nan 0.000 0.549 58 I N 1.639 122.229 120.570 0.034 0.000 2.297 58 I HA 0.172 4.314 4.170 -0.047 0.000 0.291 58 I C 0.099 176.259 176.117 0.071 0.000 1.033 58 I CA -1.093 60.234 61.300 0.045 0.000 1.253 58 I CB 0.850 38.859 38.000 0.016 0.000 1.396 58 I HN 0.036 nan 8.210 nan 0.000 0.476 59 H N 8.121 127.185 119.070 -0.010 0.000 2.886 59 H HA 0.062 4.602 4.556 -0.026 0.000 0.329 59 H C 0.509 175.827 175.328 -0.016 0.000 1.044 59 H CA 0.502 56.543 56.048 -0.011 0.000 1.456 59 H CB 0.347 30.104 29.762 -0.008 0.000 1.464 59 H HN 0.577 nan 8.280 nan 0.000 0.573 60 N N 2.467 120.913 118.700 -0.423 0.000 2.754 60 N HA -0.236 4.475 4.740 -0.047 0.000 0.248 60 N C -0.734 174.667 175.510 -0.181 0.000 1.093 60 N CA 0.545 53.374 53.050 -0.367 0.000 0.699 60 N CB -1.291 36.912 38.487 -0.473 0.000 1.016 60 N HN 0.511 nan 8.380 nan 0.000 0.552 61 L N 1.567 122.722 121.223 -0.113 0.000 2.584 61 L HA 0.116 4.428 4.340 -0.047 0.000 0.272 61 L C 0.648 177.459 176.870 -0.099 0.000 1.195 61 L CA 0.374 55.163 54.840 -0.085 0.000 0.920 61 L CB 0.323 42.352 42.059 -0.049 0.000 1.173 61 L HN 0.107 nan 8.230 nan 0.000 0.489 62 N N 5.382 124.007 118.700 -0.125 0.000 2.558 62 N HA 0.091 4.803 4.740 -0.047 0.000 0.233 62 N C 0.918 176.352 175.510 -0.126 0.000 1.038 62 N CA -0.109 52.859 53.050 -0.136 0.000 0.934 62 N CB 0.550 38.924 38.487 -0.189 0.000 1.175 62 N HN 0.841 nan 8.380 nan 0.000 0.512 63 L N 2.445 123.619 121.223 -0.081 0.000 2.127 63 L HA -0.187 4.124 4.340 -0.047 0.000 0.211 63 L C 1.722 178.559 176.870 -0.055 0.000 1.089 63 L CA 0.849 55.656 54.840 -0.056 0.000 0.757 63 L CB -0.135 41.904 42.059 -0.033 0.000 0.899 63 L HN 0.504 nan 8.230 nan 0.000 0.434 64 N N -0.015 118.647 118.700 -0.064 0.000 2.188 64 N HA -0.157 4.554 4.740 -0.047 0.000 0.184 64 N C 1.541 177.012 175.510 -0.065 0.000 1.018 64 N CA 1.186 54.208 53.050 -0.047 0.000 0.858 64 N CB -0.407 38.054 38.487 -0.042 0.000 0.989 64 N HN 0.346 nan 8.380 nan 0.000 0.426 65 N N 1.260 119.856 118.700 -0.174 0.000 2.106 65 N HA -0.009 4.703 4.740 -0.047 0.000 0.188 65 N C 1.741 177.154 175.510 -0.163 0.000 1.029 65 N CA 1.176 54.014 53.050 -0.355 0.000 0.848 65 N CB -0.553 37.392 38.487 -0.903 0.000 1.007 65 N HN 0.200 nan 8.380 nan 0.000 0.423 66 A N 0.796 123.538 122.820 -0.131 0.000 1.908 66 A HA -0.053 4.239 4.320 -0.047 0.000 0.218 66 A C 2.242 179.851 177.584 0.041 0.000 1.181 66 A CA 2.094 54.121 52.037 -0.017 0.000 0.627 66 A CB -0.992 17.992 19.000 -0.027 0.000 0.818 66 A HN 0.322 nan 8.150 nan 0.000 0.445 67 A N -0.016 122.818 122.820 0.025 0.000 2.067 67 A HA 0.009 4.301 4.320 -0.047 0.000 0.219 67 A C 2.324 179.947 177.584 0.066 0.000 1.158 67 A CA 1.941 54.004 52.037 0.043 0.000 0.661 67 A CB -0.697 18.319 19.000 0.027 0.000 0.801 67 A HN 1.010 nan 8.150 nan 0.000 0.452 68 S N -0.612 115.143 115.700 0.092 0.000 2.528 68 S HA 0.096 4.538 4.470 -0.047 0.000 0.219 68 S C 1.673 176.353 174.600 0.133 0.000 0.985 68 S CA 0.534 58.803 58.200 0.115 0.000 0.914 68 S CB -0.616 62.676 63.200 0.154 0.000 0.776 68 S HN 0.465 nan 8.310 nan 0.000 0.526 69 I N 2.410 123.079 120.570 0.164 0.000 2.163 69 I HA -0.093 4.048 4.170 -0.047 0.000 0.243 69 I C -0.736 175.423 176.117 0.071 0.000 1.085 69 I CA 1.157 62.539 61.300 0.136 0.000 1.347 69 I CB -1.300 36.792 38.000 0.154 0.000 1.044 69 I HN 0.263 nan 8.210 nan 0.000 0.408 70 P HA -0.185 nan 4.420 nan 0.000 0.214 70 P C 1.953 179.264 177.300 0.018 0.000 1.163 70 P CA 1.672 64.802 63.100 0.049 0.000 0.883 70 P CB 0.018 31.759 31.700 0.069 0.000 0.788 71 S N -0.873 114.841 115.700 0.024 0.000 2.356 71 S HA -0.174 4.268 4.470 -0.047 0.000 0.223 71 S C 1.796 176.394 174.600 -0.003 0.000 1.032 71 S CA 1.443 59.648 58.200 0.008 0.000 1.005 71 S CB -0.718 62.491 63.200 0.015 0.000 0.867 71 S HN 0.044 nan 8.310 nan 0.000 0.449 72 K N -0.239 120.163 120.400 0.002 0.000 2.147 72 K HA -0.012 4.280 4.320 -0.047 0.000 0.205 72 K C 1.910 178.486 176.600 -0.039 0.000 1.049 72 K CA 1.304 57.577 56.287 -0.023 0.000 0.936 72 K CB -0.264 32.213 32.500 -0.038 0.000 0.722 72 K HN 0.395 nan 8.250 nan 0.000 0.446 73 c N 0.803 119.385 118.600 -0.030 0.000 2.697 73 c HA 0.143 4.684 4.570 -0.047 0.000 0.267 73 c C -0.091 173.970 174.090 -0.048 0.000 1.278 73 c CA -0.444 55.862 56.329 -0.038 0.000 1.708 73 c CB -1.749 40.747 42.510 -0.022 0.000 1.860 73 c HN 0.594 nan 8.230 nan 0.000 0.589 74 N N -0.497 118.175 118.700 -0.047 0.000 2.758 74 N HA -0.136 4.575 4.740 -0.047 0.000 0.248 74 N C -0.532 174.913 175.510 -0.109 0.000 1.076 74 N CA 0.650 53.663 53.050 -0.062 0.000 0.696 74 N CB -1.478 36.975 38.487 -0.056 0.000 0.979 74 N HN 0.553 nan 8.380 nan 0.000 0.550 75 V N -3.122 116.716 119.914 -0.126 0.000 2.680 75 V HA 0.614 4.706 4.120 -0.047 0.000 0.309 75 V C 0.143 176.148 176.094 -0.148 0.000 1.052 75 V CA -1.104 61.029 62.300 -0.278 0.000 0.908 75 V CB 2.205 33.812 31.823 -0.360 0.000 1.001 75 V HN 0.195 nan 8.190 nan 0.000 0.431 76 N N 2.697 121.308 118.700 -0.149 0.000 2.401 76 N HA 0.481 5.193 4.740 -0.047 0.000 0.255 76 N C -0.855 174.790 175.510 0.225 0.000 1.110 76 N CA -0.092 52.989 53.050 0.051 0.000 0.949 76 N CB 1.134 39.656 38.487 0.057 0.000 1.110 76 N HN 0.694 nan 8.380 nan 0.000 0.490 77 V N 6.753 126.758 119.914 0.152 0.000 2.380 77 V HA 0.311 4.403 4.120 -0.047 0.000 0.268 77 V C -1.672 174.478 176.094 0.093 0.000 1.008 77 V CA -0.947 61.472 62.300 0.198 0.000 0.823 77 V CB 1.408 33.351 31.823 0.199 0.000 1.053 77 V HN 0.700 nan 8.190 nan 0.000 0.446 78 P HA 0.116 nan 4.420 nan 0.000 0.269 78 P C -0.690 176.322 177.300 -0.480 0.000 1.461 78 P CA 0.306 63.247 63.100 -0.265 0.000 0.809 78 P CB -0.245 31.249 31.700 -0.343 0.000 1.503 79 Y N -1.343 118.979 120.300 0.036 0.000 2.499 79 Y HA 0.294 4.814 4.550 -0.050 0.000 0.347 79 Y C 0.943 176.858 175.900 0.024 0.000 0.987 79 Y CA -0.941 57.175 58.100 0.028 0.000 1.044 79 Y CB 1.297 39.771 38.460 0.023 0.000 1.245 79 Y HN -0.350 nan 8.280 nan 0.000 0.461 80 T N 4.431 119.087 114.554 0.170 0.000 2.834 80 T HA 0.169 4.490 4.350 -0.047 0.000 0.298 80 T C 0.303 175.060 174.700 0.094 0.000 0.966 80 T CA -0.234 61.926 62.100 0.100 0.000 1.141 80 T CB 0.011 68.922 68.868 0.071 0.000 0.905 80 T HN 0.276 nan 8.240 nan 0.000 0.535 81 I N 3.983 124.596 120.570 0.072 0.000 2.352 81 I HA 0.157 4.298 4.170 -0.047 0.000 0.303 81 I C 0.857 176.993 176.117 0.032 0.000 1.194 81 I CA 0.336 61.667 61.300 0.053 0.000 1.518 81 I CB -1.235 36.794 38.000 0.048 0.000 1.489 81 I HN 0.519 nan 8.210 nan 0.000 0.702 82 S N 5.763 121.480 115.700 0.029 0.000 2.568 82 S HA 0.682 5.124 4.470 -0.047 0.000 0.293 82 S C -0.961 173.644 174.600 0.008 0.000 1.089 82 S CA -0.582 57.628 58.200 0.017 0.000 0.945 82 S CB 1.978 65.192 63.200 0.022 0.000 1.077 82 S HN 0.297 nan 8.310 nan 0.000 0.485 83 P HA 0.001 nan 4.420 nan 0.000 0.216 83 P C 0.698 177.996 177.300 -0.002 0.000 1.150 83 P CA 2.101 65.200 63.100 -0.002 0.000 0.837 83 P CB -0.744 nan 31.700 nan 0.000 0.786 84 D N -1.474 118.928 120.400 0.002 0.000 2.323 84 D HA 0.255 4.867 4.640 -0.047 0.000 0.239 84 D C 0.748 177.050 176.300 0.002 0.000 1.129 84 D CA -0.251 53.750 54.000 0.002 0.000 0.865 84 D CB -0.937 nan 40.800 nan 0.000 0.913 84 D HN 0.549 nan 8.370 nan 0.000 0.517 85 I N 0.485 121.055 120.570 0.000 0.000 2.775 85 I HA 0.012 4.154 4.170 -0.047 0.000 0.290 85 I C -0.324 175.778 176.117 -0.024 0.000 1.203 85 I CA 0.071 61.368 61.300 -0.004 0.000 1.433 85 I CB 1.115 39.108 38.000 -0.013 0.000 1.354 85 I HN 0.002 nan 8.210 nan 0.000 0.579 86 D N 7.411 127.797 120.400 -0.024 0.000 2.456 86 D HA 0.139 4.750 4.640 -0.047 0.000 0.219 86 D C 0.712 176.962 176.300 -0.084 0.000 1.126 86 D CA -0.352 53.626 54.000 -0.036 0.000 0.890 86 D CB 0.887 41.682 40.800 -0.008 0.000 1.025 86 D HN 0.654 nan 8.370 nan 0.000 0.511 87 c N 1.847 120.385 118.600 -0.103 0.000 2.422 87 c HA -0.113 4.429 4.570 -0.047 0.000 0.286 87 c C 2.603 176.580 174.090 -0.189 0.000 1.412 87 c CA 1.051 57.285 56.329 -0.159 0.000 1.786 87 c CB -1.272 41.159 42.510 -0.131 0.000 1.835 87 c HN 0.722 nan 8.230 nan 0.000 0.533 88 S N 0.273 115.895 115.700 -0.130 0.000 2.515 88 S HA 0.001 4.442 4.470 -0.047 0.000 0.231 88 S C 1.580 176.100 174.600 -0.132 0.000 0.987 88 S CA 0.778 58.900 58.200 -0.130 0.000 0.936 88 S CB -0.248 62.922 63.200 -0.049 0.000 0.766 88 S HN 0.536 nan 8.310 nan 0.000 0.528 89 R N 0.726 121.173 120.500 -0.088 0.000 2.427 89 R HA 0.407 4.719 4.340 -0.047 0.000 0.262 89 R C -0.363 175.930 176.300 -0.012 0.000 0.943 89 R CA -0.211 55.924 56.100 0.058 0.000 1.081 89 R CB -0.158 30.201 30.300 0.099 0.000 1.166 89 R HN 0.406 nan 8.270 nan 0.000 0.534 90 I N 0.961 121.330 120.570 -0.335 0.000 2.396 90 I HA 0.247 4.388 4.170 -0.047 0.000 0.292 90 I C 0.121 175.939 176.117 -0.498 0.000 0.999 90 I CA -0.789 60.231 61.300 -0.467 0.000 1.310 90 I CB 0.307 37.962 38.000 -0.575 0.000 1.404 90 I HN -0.033 nan 8.210 nan 0.000 0.496 91 Y N 0.000 120.282 120.300 -0.029 0.000 2.660 91 Y HA 0.000 4.522 4.550 -0.046 0.000 0.201 91 Y CA 0.000 58.110 58.100 0.017 0.000 1.940 91 Y CB 0.000 38.485 38.460 0.041 0.000 1.050 91 Y HN 0.000 nan 8.280 nan 0.000 0.758