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 2pej_1_A DATA FIRST_RESID 3 DATA SEQUENCE FKKVAKETAI TLQSALTLQA VRLISQQLSE TNPGQAIWLG EFSKRHPIQE DATA SEQUENCE SDLYLEAMML ENKELVLRIL TVRENLAEGV LEFLPEMVLS QIKQSNGNHR DATA SEQUENCE RSLLERLTQ 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 3 F HA 0.000 nan 4.527 nan 0.000 0.279 3 F C 0.000 175.801 175.800 0.002 0.000 0.967 3 F CA 0.000 58.001 58.000 0.002 0.000 1.383 3 F CB 0.000 39.001 39.000 0.002 0.000 1.145 4 K N 0.412 120.813 120.400 0.002 0.000 2.253 4 K HA 0.549 4.869 4.320 0.000 0.000 0.225 4 K C 2.201 178.802 176.600 0.002 0.000 1.037 4 K CA 1.476 57.764 56.287 0.002 0.000 0.928 4 K CB -1.181 31.320 32.500 0.002 0.000 1.057 4 K HN 1.464 nan 8.250 nan 0.000 0.462 5 K N 1.125 121.526 120.400 0.002 0.000 2.280 5 K HA 0.113 4.433 4.320 0.000 0.000 0.202 5 K C 2.336 178.937 176.600 0.002 0.000 1.047 5 K CA 1.476 57.764 56.287 0.002 0.000 0.942 5 K CB -1.107 31.394 32.500 0.002 0.000 0.739 5 K HN 0.263 nan 8.250 nan 0.000 0.457 6 V N 0.944 120.859 119.914 0.002 0.000 2.287 6 V HA -0.252 3.868 4.120 0.000 0.000 0.248 6 V C 2.945 179.040 176.094 0.002 0.000 1.053 6 V CA 1.911 64.212 62.300 0.002 0.000 1.027 6 V CB -1.025 30.799 31.823 0.002 0.000 0.646 6 V HN 0.679 nan 8.190 nan 0.000 0.447 7 A N 0.401 123.222 122.820 0.002 0.000 1.884 7 A HA -0.336 3.984 4.320 0.000 0.000 0.219 7 A C 2.453 180.038 177.584 0.003 0.000 1.197 7 A CA 3.549 55.587 52.037 0.002 0.000 0.637 7 A CB -0.924 18.078 19.000 0.002 0.000 0.827 7 A HN 0.565 nan 8.150 nan 0.000 0.450 8 K N -0.379 120.023 120.400 0.003 0.000 1.973 8 K HA -0.141 4.180 4.320 0.000 0.000 0.210 8 K C 1.859 178.460 176.600 0.003 0.000 1.045 8 K CA 1.761 58.050 56.287 0.003 0.000 0.937 8 K CB -1.150 31.353 32.500 0.004 0.000 0.721 8 K HN 0.699 nan 8.250 nan 0.000 0.438 9 E N -0.056 120.145 120.200 0.002 0.000 2.147 9 E HA -0.178 4.172 4.350 0.000 0.000 0.199 9 E C 2.330 178.931 176.600 0.001 0.000 1.005 9 E CA 1.869 58.270 56.400 0.002 0.000 0.810 9 E CB -0.291 29.409 29.700 0.001 0.000 0.736 9 E HN 0.627 nan 8.360 nan 0.000 0.460 10 T N 0.454 115.009 114.554 0.001 0.000 2.737 10 T HA -0.137 4.213 4.350 0.000 0.000 0.265 10 T C 1.969 176.669 174.700 0.000 0.000 1.038 10 T CA 1.208 63.309 62.100 0.000 0.000 1.144 10 T CB -0.274 68.595 68.868 0.001 0.000 0.866 10 T HN 0.288 nan 8.240 nan 0.000 0.434 11 A N 1.179 124.000 122.820 0.002 0.000 1.917 11 A HA -0.113 4.207 4.320 0.000 0.000 0.219 11 A C 2.262 179.847 177.584 0.002 0.000 1.182 11 A CA 1.518 53.556 52.037 0.002 0.000 0.633 11 A CB -0.921 18.081 19.000 0.003 0.000 0.819 11 A HN 0.547 nan 8.150 nan 0.000 0.448 12 I N -0.598 119.973 120.570 0.002 0.000 2.226 12 I HA -0.240 3.930 4.170 0.000 0.000 0.245 12 I C 2.637 178.753 176.117 -0.001 0.000 1.100 12 I CA 1.766 63.067 61.300 0.002 0.000 1.374 12 I CB -0.651 37.352 38.000 0.004 0.000 1.057 12 I HN 0.270 nan 8.210 nan 0.000 0.413 13 T N 1.148 115.700 114.554 -0.003 0.000 2.652 13 T HA -0.193 4.157 4.350 0.000 0.000 0.267 13 T C 1.891 176.586 174.700 -0.009 0.000 1.039 13 T CA 1.253 63.348 62.100 -0.007 0.000 1.153 13 T CB -0.389 68.475 68.868 -0.006 0.000 0.863 13 T HN 0.084 nan 8.240 nan 0.000 0.428 14 L N 1.298 122.517 121.223 -0.006 0.000 2.010 14 L HA -0.201 4.139 4.340 0.000 0.000 0.219 14 L C 2.636 179.502 176.870 -0.006 0.000 1.077 14 L CA 1.850 56.687 54.840 -0.005 0.000 0.773 14 L CB -1.176 40.882 42.059 -0.002 0.000 0.892 14 L HN 0.356 nan 8.230 nan 0.000 0.436 15 Q N -1.168 118.630 119.800 -0.003 0.000 1.985 15 Q HA -0.253 4.087 4.340 0.000 0.000 0.207 15 Q C 2.152 178.147 176.000 -0.009 0.000 0.996 15 Q CA 2.764 58.566 55.803 -0.001 0.000 0.851 15 Q CB -0.122 28.619 28.738 0.004 0.000 0.921 15 Q HN 0.558 nan 8.270 nan 0.000 0.418 16 S N 0.545 116.236 115.700 -0.015 0.000 2.387 16 S HA -0.233 4.237 4.470 0.000 0.000 0.230 16 S C 1.902 176.475 174.600 -0.045 0.000 1.035 16 S CA 1.005 59.184 58.200 -0.035 0.000 1.014 16 S CB -0.506 62.672 63.200 -0.038 0.000 0.836 16 S HN 0.578 nan 8.310 nan 0.000 0.466 17 A N 1.804 124.606 122.820 -0.030 0.000 1.841 17 A HA -0.068 4.252 4.320 0.000 0.000 0.216 17 A C 2.156 179.725 177.584 -0.025 0.000 1.199 17 A CA 1.463 53.483 52.037 -0.028 0.000 0.621 17 A CB -0.975 18.015 19.000 -0.018 0.000 0.835 17 A HN 0.437 nan 8.150 nan 0.000 0.445 18 L N -0.610 120.604 121.223 -0.015 0.000 2.043 18 L HA -0.215 4.125 4.340 0.000 0.000 0.212 18 L C 2.844 179.708 176.870 -0.009 0.000 1.075 18 L CA 1.865 56.700 54.840 -0.008 0.000 0.752 18 L CB -0.979 41.079 42.059 -0.001 0.000 0.891 18 L HN 0.409 nan 8.230 nan 0.000 0.432 19 T N 0.227 114.771 114.554 -0.016 0.000 2.652 19 T HA -0.244 4.106 4.350 0.000 0.000 0.267 19 T C 1.811 176.483 174.700 -0.046 0.000 1.039 19 T CA 1.819 63.907 62.100 -0.019 0.000 1.153 19 T CB -0.386 68.466 68.868 -0.026 0.000 0.863 19 T HN 0.201 nan 8.240 nan 0.000 0.428 20 L N 1.148 122.321 121.223 -0.083 0.000 2.042 20 L HA -0.111 4.229 4.340 0.000 0.000 0.210 20 L C 2.476 179.323 176.870 -0.039 0.000 1.076 20 L CA 1.897 56.682 54.840 -0.092 0.000 0.749 20 L CB -0.881 41.121 42.059 -0.096 0.000 0.893 20 L HN 0.111 nan 8.230 nan 0.000 0.432 21 Q N -0.234 119.551 119.800 -0.025 0.000 2.096 21 Q HA -0.153 4.187 4.340 0.000 0.000 0.204 21 Q C 2.211 178.213 176.000 0.003 0.000 0.982 21 Q CA 2.239 58.037 55.803 -0.009 0.000 0.850 21 Q CB -0.564 28.169 28.738 -0.007 0.000 0.901 21 Q HN 0.682 nan 8.270 nan 0.000 0.422 22 A N -0.687 122.138 122.820 0.008 0.000 1.865 22 A HA -0.175 4.145 4.320 0.000 0.000 0.217 22 A C 2.207 179.813 177.584 0.036 0.000 1.191 22 A CA 1.828 53.879 52.037 0.023 0.000 0.623 22 A CB -1.032 17.986 19.000 0.030 0.000 0.826 22 A HN 0.264 nan 8.150 nan 0.000 0.444 23 V N -0.252 119.686 119.914 0.039 0.000 2.828 23 V HA -0.221 3.899 4.120 0.000 0.000 0.260 23 V C 2.527 178.654 176.094 0.054 0.000 1.101 23 V CA 2.130 64.471 62.300 0.069 0.000 1.123 23 V CB -0.930 30.941 31.823 0.080 0.000 0.704 23 V HN 0.523 nan 8.190 nan 0.000 0.493 24 R N -0.608 119.909 120.500 0.029 0.000 2.080 24 R HA 0.052 4.392 4.340 0.000 0.000 0.222 24 R C 2.241 178.559 176.300 0.029 0.000 1.107 24 R CA 0.906 57.021 56.100 0.025 0.000 0.980 24 R CB -0.105 30.201 30.300 0.010 0.000 0.879 24 R HN 0.421 nan 8.270 nan 0.000 0.439 25 L N 0.345 121.584 121.223 0.028 0.000 1.976 25 L HA -0.196 4.144 4.340 0.000 0.000 0.209 25 L C 2.324 179.216 176.870 0.036 0.000 1.071 25 L CA 1.425 56.281 54.840 0.027 0.000 0.746 25 L CB -0.509 41.564 42.059 0.023 0.000 0.890 25 L HN 0.196 nan 8.230 nan 0.000 0.432 26 I N -0.571 120.026 120.570 0.045 0.000 2.315 26 I HA -0.343 3.827 4.170 0.000 0.000 0.251 26 I C 2.854 179.010 176.117 0.064 0.000 1.125 26 I CA 1.325 62.657 61.300 0.055 0.000 1.392 26 I CB -0.322 37.719 38.000 0.068 0.000 1.065 26 I HN 0.257 nan 8.210 nan 0.000 0.424 27 S N 0.150 115.889 115.700 0.066 0.000 2.356 27 S HA -0.231 4.239 4.470 0.000 0.000 0.223 27 S C 1.996 176.629 174.600 0.054 0.000 1.032 27 S CA 1.535 59.777 58.200 0.069 0.000 1.005 27 S CB -0.080 63.157 63.200 0.063 0.000 0.867 27 S HN 0.464 nan 8.310 nan 0.000 0.449 28 Q N 0.383 120.208 119.800 0.041 0.000 2.020 28 Q HA -0.153 4.187 4.340 0.000 0.000 0.202 28 Q C 2.526 178.544 176.000 0.031 0.000 0.982 28 Q CA 1.814 57.636 55.803 0.032 0.000 0.838 28 Q CB -0.291 28.462 28.738 0.025 0.000 0.899 28 Q HN 0.603 nan 8.270 nan 0.000 0.423 29 Q N 0.421 120.239 119.800 0.031 0.000 2.077 29 Q HA -0.195 4.145 4.340 0.000 0.000 0.206 29 Q C 2.156 178.174 176.000 0.030 0.000 0.989 29 Q CA 1.300 57.120 55.803 0.027 0.000 0.853 29 Q CB -0.212 28.541 28.738 0.025 0.000 0.907 29 Q HN 0.378 nan 8.270 nan 0.000 0.418 30 L N 0.268 121.515 121.223 0.041 0.000 2.042 30 L HA -0.257 4.083 4.340 0.000 0.000 0.210 30 L C 2.410 179.305 176.870 0.043 0.000 1.076 30 L CA 1.328 56.196 54.840 0.046 0.000 0.749 30 L CB -0.542 41.559 42.059 0.072 0.000 0.893 30 L HN 0.300 nan 8.230 nan 0.000 0.432 31 S N -0.114 115.612 115.700 0.043 0.000 2.369 31 S HA -0.309 4.161 4.470 0.000 0.000 0.225 31 S C 2.158 176.775 174.600 0.029 0.000 1.043 31 S CA 1.823 60.046 58.200 0.037 0.000 1.074 31 S CB -1.003 62.217 63.200 0.033 0.000 0.962 31 S HN 0.642 nan 8.310 nan 0.000 0.433 32 E N 2.072 122.287 120.200 0.024 0.000 2.007 32 E HA -0.203 4.147 4.350 0.000 0.000 0.203 32 E C 2.253 178.863 176.600 0.017 0.000 1.020 32 E CA 2.278 58.689 56.400 0.018 0.000 0.845 32 E CB -2.009 27.700 29.700 0.015 0.000 0.779 32 E HN 0.754 nan 8.360 nan 0.000 0.466 33 T N -0.412 114.151 114.554 0.016 0.000 2.504 33 T HA -0.127 4.223 4.350 0.000 0.000 0.243 33 T C 0.948 175.655 174.700 0.012 0.000 1.206 33 T CA 1.323 63.429 62.100 0.011 0.000 1.356 33 T CB -0.446 68.427 68.868 0.008 0.000 0.910 33 T HN 0.362 nan 8.240 nan 0.000 0.393 34 N N 2.476 121.184 118.700 0.013 0.000 2.485 34 N HA 0.385 5.125 4.740 0.000 0.000 0.243 34 N C -1.970 173.559 175.510 0.032 0.000 0.987 34 N CA -2.620 50.438 53.050 0.013 0.000 0.940 34 N CB 1.880 40.366 38.487 -0.002 0.000 1.122 34 N HN 0.258 nan 8.380 nan 0.000 0.509 35 P HA 0.108 nan 4.420 nan 0.000 0.230 35 P C 1.203 178.541 177.300 0.065 0.000 1.168 35 P CA 0.417 63.546 63.100 0.049 0.000 0.793 35 P CB 0.260 31.982 31.700 0.038 0.000 0.851 36 G N 0.517 109.349 108.800 0.054 0.000 2.442 36 G HA2 -0.258 3.703 3.960 0.000 0.000 0.219 36 G HA3 -0.258 3.703 3.960 0.000 0.000 0.219 36 G C 1.711 176.677 174.900 0.110 0.000 1.141 36 G CA 0.498 45.638 45.100 0.067 0.000 0.763 36 G HN 0.274 nan 8.290 nan 0.000 0.554 37 Q N -0.081 119.773 119.800 0.089 0.000 2.046 37 Q HA 0.004 4.344 4.340 0.000 0.000 0.200 37 Q C 3.092 179.249 176.000 0.261 0.000 0.975 37 Q CA 1.119 57.008 55.803 0.143 0.000 0.836 37 Q CB -0.279 28.488 28.738 0.049 0.000 0.896 37 Q HN 0.457 nan 8.270 nan 0.000 0.428 38 A N 0.744 123.663 122.820 0.165 0.000 1.986 38 A HA -0.199 4.121 4.320 0.000 0.000 0.220 38 A C 1.950 179.621 177.584 0.145 0.000 1.171 38 A CA 1.181 53.307 52.037 0.147 0.000 0.640 38 A CB -0.591 18.465 19.000 0.093 0.000 0.811 38 A HN 0.322 nan 8.150 nan 0.000 0.451 39 I N -2.728 117.933 120.570 0.151 0.000 2.162 39 I HA -0.220 3.950 4.170 0.000 0.000 0.238 39 I C 2.331 178.544 176.117 0.159 0.000 1.076 39 I CA 1.427 62.804 61.300 0.129 0.000 1.353 39 I CB -0.388 37.678 38.000 0.110 0.000 1.063 39 I HN 0.722 nan 8.210 nan 0.000 0.408 40 W N 1.640 122.968 121.300 0.048 0.000 2.290 40 W HA -0.346 4.313 4.660 -0.000 0.000 0.323 40 W C 2.265 178.847 176.519 0.105 0.000 1.260 40 W CA 1.939 59.321 57.345 0.062 0.000 1.266 40 W CB -0.529 28.944 29.460 0.021 0.000 1.149 40 W HN 0.105 nan 8.180 nan 0.000 0.482 41 L N 1.302 122.550 121.223 0.043 0.000 2.079 41 L HA 0.005 4.346 4.340 0.000 0.000 0.210 41 L C 2.480 179.267 176.870 -0.140 0.000 1.081 41 L CA 2.607 57.300 54.840 -0.245 0.000 0.752 41 L CB -1.347 40.796 42.059 0.139 0.000 0.896 41 L HN 0.157 nan 8.230 nan 0.000 0.433 42 G N -0.732 108.046 108.800 -0.036 0.000 2.505 42 G HA2 -0.344 3.616 3.960 0.000 0.000 0.214 42 G HA3 -0.344 3.616 3.960 0.000 0.000 0.214 42 G C 1.327 176.205 174.900 -0.037 0.000 1.237 42 G CA 0.802 45.898 45.100 -0.006 0.000 0.802 42 G HN 0.521 nan 8.290 nan 0.000 0.549 43 E N 0.191 120.359 120.200 -0.054 0.000 2.097 43 E HA -0.232 4.119 4.350 0.000 0.000 0.196 43 E C 2.038 178.576 176.600 -0.104 0.000 1.000 43 E CA 1.595 57.957 56.400 -0.064 0.000 0.804 43 E CB -0.766 28.915 29.700 -0.032 0.000 0.740 43 E HN 0.417 nan 8.360 nan 0.000 0.454 44 F N 0.620 120.328 119.950 -0.403 0.000 2.216 44 F HA -0.067 4.460 4.527 0.000 0.000 0.300 44 F C 2.004 177.731 175.800 -0.121 0.000 1.085 44 F CA 1.562 59.324 58.000 -0.397 0.000 1.326 44 F CB -0.213 38.199 39.000 -0.980 0.000 1.027 44 F HN -0.001 nan 8.300 nan 0.000 0.497 45 S N -0.149 115.585 115.700 0.058 0.000 2.561 45 S HA -0.095 4.375 4.470 0.000 0.000 0.225 45 S C 1.808 176.406 174.600 -0.003 0.000 0.977 45 S CA 0.510 58.790 58.200 0.134 0.000 0.926 45 S CB -0.234 63.067 63.200 0.168 0.000 0.769 45 S HN 0.395 nan 8.310 nan 0.000 0.533 46 K N 1.086 121.446 120.400 -0.066 0.000 2.186 46 K HA 0.125 4.445 4.320 0.000 0.000 0.202 46 K C 1.933 178.444 176.600 -0.148 0.000 1.052 46 K CA 0.448 56.685 56.287 -0.084 0.000 0.965 46 K CB 0.122 32.581 32.500 -0.067 0.000 0.746 46 K HN 0.185 nan 8.250 nan 0.000 0.457 47 R N -0.746 119.612 120.500 -0.237 0.000 2.240 47 R HA 0.038 4.378 4.340 0.000 0.000 0.203 47 R C -0.101 175.818 176.300 -0.635 0.000 1.011 47 R CA 0.579 56.437 56.100 -0.403 0.000 1.007 47 R CB 0.102 30.143 30.300 -0.432 0.000 0.911 47 R HN 0.181 nan 8.270 nan 0.000 0.468 48 H N -0.064 118.809 119.070 -0.328 0.000 3.013 48 H HA 0.264 4.820 4.556 0.000 0.000 0.326 48 H C -2.586 172.734 175.328 -0.013 0.000 0.973 48 H CA -2.262 53.661 56.048 -0.209 0.000 1.369 48 H CB 1.447 30.970 29.762 -0.399 0.000 1.598 48 H HN -0.181 nan 8.280 nan 0.000 0.518 49 P HA -0.082 nan 4.420 nan 0.000 0.255 49 P C 0.851 178.153 177.300 0.004 0.000 1.173 49 P CA 0.331 63.442 63.100 0.017 0.000 0.780 49 P CB 0.353 32.056 31.700 0.005 0.000 0.758 50 I N 4.352 124.817 120.570 -0.174 0.000 2.567 50 I HA -0.305 3.865 4.170 0.000 0.000 0.257 50 I C 2.446 178.449 176.117 -0.190 0.000 1.184 50 I CA 1.978 63.024 61.300 -0.423 0.000 1.451 50 I CB -0.509 37.191 38.000 -0.500 0.000 1.089 50 I HN 0.343 nan 8.210 nan 0.000 0.441 51 Q N 0.068 119.808 119.800 -0.099 0.000 2.096 51 Q HA -0.215 4.125 4.340 0.000 0.000 0.204 51 Q C 1.575 177.559 176.000 -0.026 0.000 0.982 51 Q CA 1.951 57.722 55.803 -0.055 0.000 0.850 51 Q CB -0.961 27.756 28.738 -0.036 0.000 0.901 51 Q HN 0.662 nan 8.270 nan 0.000 0.422 52 E N 0.639 120.840 120.200 0.001 0.000 1.932 52 E HA 0.231 4.581 4.350 0.000 0.000 0.259 52 E C 1.231 177.876 176.600 0.077 0.000 1.099 52 E CA 0.368 56.790 56.400 0.037 0.000 0.970 52 E CB 0.466 30.198 29.700 0.052 0.000 1.143 52 E HN 0.659 nan 8.360 nan 0.000 0.441 53 S N 2.038 117.767 115.700 0.048 0.000 2.368 53 S HA -0.204 4.266 4.470 0.000 0.000 0.225 53 S C 1.275 175.979 174.600 0.173 0.000 1.030 53 S CA 1.162 59.410 58.200 0.081 0.000 0.999 53 S CB -0.036 63.181 63.200 0.029 0.000 0.844 53 S HN 0.366 nan 8.310 nan 0.000 0.459 54 D N 1.755 122.224 120.400 0.115 0.000 2.117 54 D HA 0.036 4.676 4.640 0.000 0.000 0.198 54 D C 2.031 178.400 176.300 0.114 0.000 0.982 54 D CA 0.574 54.637 54.000 0.106 0.000 0.828 54 D CB -0.365 40.476 40.800 0.067 0.000 0.967 54 D HN 0.227 nan 8.370 nan 0.000 0.464 55 L N 0.187 121.479 121.223 0.116 0.000 2.042 55 L HA -0.205 4.135 4.340 0.000 0.000 0.210 55 L C 2.323 179.273 176.870 0.132 0.000 1.076 55 L CA 1.429 56.336 54.840 0.112 0.000 0.749 55 L CB -1.493 40.634 42.059 0.114 0.000 0.893 55 L HN 0.176 nan 8.230 nan 0.000 0.432 56 Y N 0.412 120.744 120.300 0.052 0.000 2.114 56 Y HA -0.234 4.316 4.550 -0.000 0.000 0.284 56 Y C 2.587 178.554 175.900 0.112 0.000 1.143 56 Y CA 1.556 59.693 58.100 0.061 0.000 1.135 56 Y CB -0.191 38.318 38.460 0.081 0.000 0.980 56 Y HN -0.005 nan 8.280 nan 0.000 0.499 57 L N 0.038 121.379 121.223 0.196 0.000 1.976 57 L HA -0.224 4.116 4.340 0.000 0.000 0.209 57 L C 2.428 179.296 176.870 -0.003 0.000 1.071 57 L CA 1.945 56.832 54.840 0.077 0.000 0.746 57 L CB -0.730 41.413 42.059 0.140 0.000 0.890 57 L HN 0.274 nan 8.230 nan 0.000 0.432 58 E N 0.194 120.410 120.200 0.027 0.000 2.114 58 E HA -0.294 4.056 4.350 0.000 0.000 0.199 58 E C 2.214 178.809 176.600 -0.008 0.000 1.008 58 E CA 1.372 57.779 56.400 0.013 0.000 0.810 58 E CB -0.252 29.466 29.700 0.030 0.000 0.739 58 E HN 0.530 nan 8.360 nan 0.000 0.456 59 A N 1.210 124.009 122.820 -0.034 0.000 1.883 59 A HA -0.241 4.079 4.320 0.000 0.000 0.217 59 A C 2.168 179.749 177.584 -0.004 0.000 1.186 59 A CA 1.785 53.777 52.037 -0.075 0.000 0.624 59 A CB -0.562 18.210 19.000 -0.380 0.000 0.822 59 A HN 0.263 nan 8.150 nan 0.000 0.444 60 M N -1.427 118.137 119.600 -0.059 0.000 2.149 60 M HA -0.143 4.337 4.480 0.000 0.000 0.261 60 M C 2.136 178.360 176.300 -0.126 0.000 1.064 60 M CA 1.839 56.973 55.300 -0.277 0.000 1.102 60 M CB -0.250 32.063 32.600 -0.478 0.000 1.369 60 M HN 0.447 nan 8.290 nan 0.000 0.408 61 M N -0.268 119.288 119.600 -0.073 0.000 2.327 61 M HA -0.248 4.232 4.480 0.000 0.000 0.258 61 M C 1.083 177.362 176.300 -0.034 0.000 1.079 61 M CA 1.330 56.601 55.300 -0.048 0.000 1.056 61 M CB -0.173 32.412 32.600 -0.024 0.000 1.387 61 M HN 0.268 nan 8.290 nan 0.000 0.423 62 L N -1.394 119.824 121.223 -0.008 0.000 2.567 62 L HA 0.013 4.353 4.340 0.000 0.000 0.225 62 L C 1.585 178.463 176.870 0.013 0.000 1.119 62 L CA 1.148 55.996 54.840 0.014 0.000 0.871 62 L CB -0.041 42.048 42.059 0.051 0.000 1.036 62 L HN 0.208 nan 8.230 nan 0.000 0.459 63 E N -1.826 118.369 120.200 -0.009 0.000 2.505 63 E HA 0.197 4.547 4.350 0.000 0.000 0.212 63 E C 0.181 176.635 176.600 -0.243 0.000 0.825 63 E CA 0.016 56.397 56.400 -0.031 0.000 1.333 63 E CB 0.726 30.551 29.700 0.209 0.000 1.319 63 E HN 0.073 nan 8.360 nan 0.000 0.658 64 N N 0.732 119.290 118.700 -0.237 0.000 2.732 64 N HA 0.090 4.830 4.740 0.000 0.000 0.230 64 N C -0.092 175.301 175.510 -0.194 0.000 1.487 64 N CA 0.127 52.970 53.050 -0.345 0.000 0.765 64 N CB 0.492 38.573 38.487 -0.678 0.000 1.384 64 N HN -0.101 nan 8.380 nan 0.000 0.530 65 K N 0.321 120.636 120.400 -0.141 0.000 2.089 65 K HA -0.208 4.112 4.320 0.000 0.000 0.210 65 K C 1.462 178.011 176.600 -0.085 0.000 1.048 65 K CA 1.734 57.966 56.287 -0.093 0.000 0.926 65 K CB 0.197 32.653 32.500 -0.074 0.000 0.714 65 K HN 0.449 nan 8.250 nan 0.000 0.448 66 E N 0.582 120.718 120.200 -0.105 0.000 2.077 66 E HA -0.210 4.141 4.350 0.000 0.000 0.193 66 E C 2.009 178.570 176.600 -0.065 0.000 0.989 66 E CA 0.970 57.321 56.400 -0.081 0.000 0.800 66 E CB -0.003 29.642 29.700 -0.091 0.000 0.746 66 E HN 0.264 nan 8.360 nan 0.000 0.452 67 L N 0.028 121.201 121.223 -0.084 0.000 2.109 67 L HA -0.138 4.202 4.340 0.000 0.000 0.207 67 L C 2.360 179.229 176.870 -0.002 0.000 1.086 67 L CA 0.512 55.332 54.840 -0.034 0.000 0.760 67 L CB -0.029 42.019 42.059 -0.018 0.000 0.910 67 L HN 0.060 nan 8.230 nan 0.000 0.437 68 V N 0.261 120.162 119.914 -0.023 0.000 2.277 68 V HA -0.406 3.714 4.120 0.000 0.000 0.253 68 V C 2.409 178.511 176.094 0.014 0.000 1.067 68 V CA 2.289 64.587 62.300 -0.002 0.000 1.047 68 V CB -0.583 31.226 31.823 -0.024 0.000 0.649 68 V HN 0.401 nan 8.190 nan 0.000 0.447 69 L N -0.962 120.260 121.223 -0.003 0.000 2.017 69 L HA -0.205 4.135 4.340 0.000 0.000 0.208 69 L C 2.770 179.646 176.870 0.010 0.000 1.073 69 L CA 2.000 56.841 54.840 0.002 0.000 0.745 69 L CB -0.538 41.515 42.059 -0.010 0.000 0.894 69 L HN 0.268 nan 8.230 nan 0.000 0.432 70 R N 0.522 121.028 120.500 0.009 0.000 2.070 70 R HA -0.176 4.164 4.340 0.000 0.000 0.233 70 R C 2.330 178.648 176.300 0.031 0.000 1.137 70 R CA 1.565 57.675 56.100 0.016 0.000 0.945 70 R CB -0.265 30.043 30.300 0.014 0.000 0.845 70 R HN 0.249 nan 8.270 nan 0.000 0.430 71 I N 1.055 121.653 120.570 0.047 0.000 2.145 71 I HA -0.375 3.795 4.170 0.000 0.000 0.244 71 I C 2.205 178.353 176.117 0.052 0.000 1.075 71 I CA 1.494 62.832 61.300 0.065 0.000 1.332 71 I CB -0.396 37.667 38.000 0.105 0.000 1.033 71 I HN 0.290 nan 8.210 nan 0.000 0.410 72 L N -0.034 121.216 121.223 0.044 0.000 2.127 72 L HA -0.212 4.128 4.340 0.000 0.000 0.211 72 L C 2.531 179.417 176.870 0.027 0.000 1.089 72 L CA 1.626 56.488 54.840 0.036 0.000 0.757 72 L CB -0.902 41.175 42.059 0.029 0.000 0.899 72 L HN 0.331 nan 8.230 nan 0.000 0.434 73 T N -1.151 113.416 114.554 0.023 0.000 2.852 73 T HA -0.055 4.295 4.350 0.000 0.000 0.256 73 T C 2.010 176.721 174.700 0.018 0.000 1.038 73 T CA 0.929 63.039 62.100 0.017 0.000 1.141 73 T CB -0.203 68.672 68.868 0.013 0.000 0.869 73 T HN 0.050 nan 8.240 nan 0.000 0.439 74 V N 2.799 122.726 119.914 0.022 0.000 2.287 74 V HA -0.228 3.892 4.120 0.000 0.000 0.248 74 V C 2.705 178.811 176.094 0.020 0.000 1.053 74 V CA 1.957 64.269 62.300 0.021 0.000 1.027 74 V CB -0.849 30.990 31.823 0.027 0.000 0.646 74 V HN 0.420 nan 8.190 nan 0.000 0.447 75 R N 0.673 121.188 120.500 0.025 0.000 2.127 75 R HA -0.246 4.094 4.340 0.000 0.000 0.238 75 R C 2.214 178.524 176.300 0.017 0.000 1.134 75 R CA 2.299 58.413 56.100 0.022 0.000 0.975 75 R CB -0.264 30.053 30.300 0.030 0.000 0.865 75 R HN 0.719 nan 8.270 nan 0.000 0.447 76 E N 0.103 120.313 120.200 0.017 0.000 2.076 76 E HA -0.122 4.228 4.350 0.000 0.000 0.190 76 E C 1.508 178.114 176.600 0.011 0.000 0.979 76 E CA 0.934 57.342 56.400 0.013 0.000 0.807 76 E CB 0.078 29.786 29.700 0.013 0.000 0.761 76 E HN 0.351 nan 8.360 nan 0.000 0.454 77 N N 0.678 119.384 118.700 0.011 0.000 2.025 77 N HA -0.171 4.569 4.740 0.000 0.000 0.194 77 N C 1.784 177.299 175.510 0.008 0.000 1.044 77 N CA 0.898 53.953 53.050 0.009 0.000 0.851 77 N CB -0.554 37.939 38.487 0.009 0.000 1.036 77 N HN 0.119 nan 8.380 nan 0.000 0.422 78 L N 1.464 122.692 121.223 0.009 0.000 1.997 78 L HA -0.196 4.144 4.340 0.000 0.000 0.216 78 L C 2.369 179.242 176.870 0.006 0.000 1.074 78 L CA 1.727 56.571 54.840 0.007 0.000 0.763 78 L CB -1.422 40.642 42.059 0.008 0.000 0.890 78 L HN 0.169 nan 8.230 nan 0.000 0.434 79 A N -0.936 121.888 122.820 0.007 0.000 1.884 79 A HA -0.281 4.039 4.320 0.000 0.000 0.219 79 A C 2.196 179.783 177.584 0.005 0.000 1.197 79 A CA 2.082 54.122 52.037 0.006 0.000 0.637 79 A CB -0.623 18.381 19.000 0.007 0.000 0.827 79 A HN 0.519 nan 8.150 nan 0.000 0.450 80 E N -0.980 119.223 120.200 0.006 0.000 2.033 80 E HA -0.187 4.164 4.350 0.000 0.000 0.199 80 E C 2.148 178.750 176.600 0.004 0.000 1.011 80 E CA 1.389 57.791 56.400 0.005 0.000 0.815 80 E CB -0.845 28.858 29.700 0.005 0.000 0.755 80 E HN 0.607 nan 8.360 nan 0.000 0.451 81 G N 0.224 109.026 108.800 0.004 0.000 2.653 81 G HA2 -0.055 3.905 3.960 0.000 0.000 0.212 81 G HA3 -0.055 3.905 3.960 0.000 0.000 0.212 81 G C 1.404 176.306 174.900 0.003 0.000 1.138 81 G CA 0.767 45.869 45.100 0.004 0.000 0.782 81 G HN 0.159 nan 8.290 nan 0.000 0.535 82 V N -0.953 118.962 119.914 0.003 0.000 3.165 82 V HA 0.172 4.292 4.120 0.000 0.000 0.231 82 V C 2.445 178.540 176.094 0.002 0.000 1.365 82 V CA -0.035 62.266 62.300 0.002 0.000 1.286 82 V CB -0.201 31.623 31.823 0.002 0.000 1.081 82 V HN 0.227 nan 8.190 nan 0.000 0.477 83 L N 1.254 122.478 121.223 0.002 0.000 2.089 83 L HA -0.257 4.083 4.340 0.000 0.000 0.213 83 L C 2.978 179.849 176.870 0.002 0.000 1.079 83 L CA 2.541 57.383 54.840 0.002 0.000 0.758 83 L CB -0.676 41.385 42.059 0.003 0.000 0.891 83 L HN 0.631 nan 8.230 nan 0.000 0.433 84 E N -0.337 119.864 120.200 0.002 0.000 2.047 84 E HA -0.253 4.097 4.350 0.000 0.000 0.191 84 E C 2.182 178.782 176.600 0.001 0.000 0.987 84 E CA 1.680 58.081 56.400 0.002 0.000 0.799 84 E CB -1.522 28.179 29.700 0.002 0.000 0.752 84 E HN 0.530 nan 8.360 nan 0.000 0.449 85 F N 0.621 120.572 119.950 0.001 0.000 2.641 85 F HA 0.368 4.895 4.527 0.000 0.000 0.298 85 F C 2.422 178.222 175.800 -0.000 0.000 1.146 85 F CA 1.248 59.248 58.000 0.000 0.000 1.464 85 F CB -0.734 38.267 39.000 0.000 0.000 1.101 85 F HN 0.268 nan 8.300 nan 0.000 0.585 86 L N -0.412 120.811 121.223 0.000 0.000 2.023 86 L HA -0.079 4.261 4.340 0.000 0.000 0.205 86 L C 0.137 177.007 176.870 -0.000 0.000 1.073 86 L CA 1.327 56.167 54.840 -0.000 0.000 0.745 86 L CB -1.509 40.550 42.059 0.000 0.000 0.900 86 L HN 0.189 nan 8.230 nan 0.000 0.435 87 P HA -0.150 nan 4.420 nan 0.000 0.217 87 P C 1.072 178.372 177.300 0.000 0.000 1.150 87 P CA 1.816 64.916 63.100 0.001 0.000 0.832 87 P CB -0.037 31.664 31.700 0.001 0.000 0.787 88 E N -0.973 119.227 120.200 -0.000 0.000 2.505 88 E HA 0.041 4.391 4.350 0.000 0.000 0.197 88 E C 1.518 178.117 176.600 -0.002 0.000 1.111 88 E CA 0.744 57.144 56.400 -0.001 0.000 0.887 88 E CB -1.185 28.514 29.700 -0.001 0.000 0.913 88 E HN 0.339 nan 8.360 nan 0.000 0.517 89 M N -2.091 117.509 119.600 -0.002 0.000 2.583 89 M HA 0.140 4.620 4.480 0.000 0.000 0.217 89 M C 1.929 178.228 176.300 -0.003 0.000 1.655 89 M CA 0.437 55.736 55.300 -0.002 0.000 1.114 89 M CB 0.593 33.191 32.600 -0.002 0.000 1.384 89 M HN 0.113 nan 8.290 nan 0.000 0.562 90 V N 1.833 121.746 119.914 -0.001 0.000 2.255 90 V HA -0.282 3.839 4.120 0.000 0.000 0.247 90 V C 2.378 178.472 176.094 -0.000 0.000 1.051 90 V CA 2.186 64.485 62.300 -0.000 0.000 1.018 90 V CB -0.907 30.916 31.823 0.001 0.000 0.641 90 V HN 0.584 nan 8.190 nan 0.000 0.445 91 L N 0.288 121.511 121.223 0.000 0.000 1.990 91 L HA -0.226 4.114 4.340 0.000 0.000 0.213 91 L C 2.747 179.616 176.870 -0.001 0.000 1.072 91 L CA 2.567 57.408 54.840 0.001 0.000 0.755 91 L CB -0.807 41.252 42.059 0.001 0.000 0.889 91 L HN 0.429 nan 8.230 nan 0.000 0.432 92 S N -1.128 114.570 115.700 -0.003 0.000 2.369 92 S HA -0.347 4.123 4.470 0.000 0.000 0.225 92 S C 1.980 176.575 174.600 -0.009 0.000 1.043 92 S CA 2.080 60.277 58.200 -0.006 0.000 1.074 92 S CB -0.419 62.777 63.200 -0.006 0.000 0.962 92 S HN 0.683 nan 8.310 nan 0.000 0.433 93 Q N 0.303 120.098 119.800 -0.009 0.000 2.096 93 Q HA -0.048 4.292 4.340 0.000 0.000 0.204 93 Q C 2.319 178.311 176.000 -0.013 0.000 0.982 93 Q CA 1.860 57.655 55.803 -0.013 0.000 0.850 93 Q CB -0.363 28.369 28.738 -0.011 0.000 0.901 93 Q HN 0.606 nan 8.270 nan 0.000 0.422 94 I N 0.906 121.474 120.570 -0.003 0.000 2.118 94 I HA -0.386 3.784 4.170 0.000 0.000 0.241 94 I C 2.822 178.940 176.117 0.001 0.000 1.070 94 I CA 1.978 63.281 61.300 0.005 0.000 1.327 94 I CB -0.749 37.257 38.000 0.009 0.000 1.034 94 I HN 0.300 nan 8.210 nan 0.000 0.405 95 K N 0.580 120.979 120.400 -0.002 0.000 2.009 95 K HA -0.271 4.049 4.320 0.000 0.000 0.210 95 K C 2.247 178.838 176.600 -0.016 0.000 1.049 95 K CA 2.341 58.625 56.287 -0.004 0.000 0.929 95 K CB -1.792 30.705 32.500 -0.004 0.000 0.714 95 K HN 0.544 nan 8.250 nan 0.000 0.440 96 Q N 0.109 119.894 119.800 -0.024 0.000 2.135 96 Q HA -0.111 4.229 4.340 0.000 0.000 0.204 96 Q C 2.462 178.419 176.000 -0.072 0.000 0.981 96 Q CA 2.376 58.155 55.803 -0.040 0.000 0.856 96 Q CB -1.045 27.670 28.738 -0.037 0.000 0.902 96 Q HN 0.771 nan 8.270 nan 0.000 0.425 97 S N 0.205 115.859 115.700 -0.076 0.000 2.362 97 S HA -0.155 4.315 4.470 0.000 0.000 0.221 97 S C 1.919 176.441 174.600 -0.130 0.000 1.032 97 S CA 1.096 59.206 58.200 -0.150 0.000 0.973 97 S CB -0.278 62.870 63.200 -0.087 0.000 0.849 97 S HN 0.737 nan 8.310 nan 0.000 0.465 98 N N 1.379 120.074 118.700 -0.009 0.000 2.094 98 N HA -0.064 4.676 4.740 0.000 0.000 0.191 98 N C 1.761 177.288 175.510 0.029 0.000 1.023 98 N CA 1.461 54.541 53.050 0.048 0.000 0.857 98 N CB -1.195 37.316 38.487 0.040 0.000 1.013 98 N HN 0.512 nan 8.380 nan 0.000 0.426 99 G N 0.983 109.778 108.800 -0.009 0.000 2.480 99 G HA2 -0.277 3.683 3.960 0.000 0.000 0.216 99 G HA3 -0.277 3.683 3.960 0.000 0.000 0.216 99 G C 1.465 176.355 174.900 -0.017 0.000 1.200 99 G CA 0.866 45.961 45.100 -0.009 0.000 0.782 99 G HN 0.297 nan 8.290 nan 0.000 0.554 100 N N 0.426 119.085 118.700 -0.068 0.000 2.192 100 N HA -0.097 4.643 4.740 0.000 0.000 0.188 100 N C 1.856 177.340 175.510 -0.044 0.000 1.013 100 N CA 1.100 54.097 53.050 -0.089 0.000 0.863 100 N CB -0.457 37.931 38.487 -0.166 0.000 0.990 100 N HN 0.378 nan 8.380 nan 0.000 0.430 101 H N 0.511 119.580 119.070 -0.002 0.000 2.333 101 H HA 0.147 4.703 4.556 0.000 0.000 0.302 101 H C 2.025 177.352 175.328 -0.002 0.000 1.075 101 H CA 1.024 57.071 56.048 -0.002 0.000 1.348 101 H CB 0.032 29.793 29.762 -0.002 0.000 1.393 101 H HN 0.206 nan 8.280 nan 0.000 0.509 102 R N 0.351 120.926 120.500 0.126 0.000 2.092 102 R HA -0.022 4.318 4.340 0.000 0.000 0.231 102 R C 2.528 178.855 176.300 0.044 0.000 1.119 102 R CA 0.857 56.998 56.100 0.067 0.000 0.970 102 R CB -0.011 30.317 30.300 0.047 0.000 0.864 102 R HN 0.193 nan 8.270 nan 0.000 0.440 103 R N -0.264 120.258 120.500 0.036 0.000 2.092 103 R HA -0.076 4.264 4.340 0.000 0.000 0.231 103 R C 2.415 178.730 176.300 0.026 0.000 1.119 103 R CA 1.624 57.737 56.100 0.022 0.000 0.970 103 R CB -0.156 30.150 30.300 0.010 0.000 0.864 103 R HN 0.139 nan 8.270 nan 0.000 0.440 104 S N 0.322 116.047 115.700 0.041 0.000 2.470 104 S HA -0.002 4.468 4.470 0.000 0.000 0.225 104 S C 1.785 176.409 174.600 0.041 0.000 1.006 104 S CA 0.227 58.453 58.200 0.043 0.000 0.934 104 S CB 0.134 63.371 63.200 0.061 0.000 0.778 104 S HN 0.350 nan 8.310 nan 0.000 0.517 105 L N 0.447 121.697 121.223 0.045 0.000 2.209 105 L HA 0.305 4.645 4.340 0.000 0.000 0.207 105 L C 1.971 178.851 176.870 0.017 0.000 1.094 105 L CA 0.894 55.750 54.840 0.026 0.000 0.790 105 L CB -0.129 41.943 42.059 0.022 0.000 0.932 105 L HN 0.322 nan 8.230 nan 0.000 0.447 106 L N -0.044 121.191 121.223 0.019 0.000 2.162 106 L HA -0.050 4.290 4.340 0.000 0.000 0.205 106 L C 3.118 179.994 176.870 0.011 0.000 1.086 106 L CA 1.108 55.956 54.840 0.013 0.000 0.778 106 L CB -1.074 40.992 42.059 0.013 0.000 0.928 106 L HN 0.375 nan 8.230 nan 0.000 0.446 107 E N 0.983 121.190 120.200 0.013 0.000 2.110 107 E HA -0.244 4.106 4.350 0.000 0.000 0.193 107 E C 2.470 179.075 176.600 0.009 0.000 0.988 107 E CA 1.788 58.194 56.400 0.010 0.000 0.804 107 E CB -0.944 28.763 29.700 0.011 0.000 0.745 107 E HN 0.559 nan 8.360 nan 0.000 0.458 108 R N -0.249 120.257 120.500 0.010 0.000 2.115 108 R HA 0.327 4.667 4.340 0.000 0.000 0.230 108 R C 2.879 179.182 176.300 0.005 0.000 1.111 108 R CA 2.092 58.196 56.100 0.008 0.000 0.976 108 R CB -1.819 28.486 30.300 0.009 0.000 0.870 108 R HN 1.011 nan 8.270 nan 0.000 0.445 109 L N -0.150 121.076 121.223 0.005 0.000 2.023 109 L HA 0.208 4.548 4.340 0.000 0.000 0.205 109 L C 3.172 180.044 176.870 0.003 0.000 1.073 109 L CA 3.060 57.902 54.840 0.003 0.000 0.745 109 L CB -2.043 40.018 42.059 0.003 0.000 0.900 109 L HN 0.634 nan 8.230 nan 0.000 0.435 110 T N -1.355 113.201 114.554 0.004 0.000 2.699 110 T HA 0.168 4.518 4.350 0.000 0.000 0.268 110 T C 1.417 176.119 174.700 0.003 0.000 1.036 110 T CA 3.353 65.455 62.100 0.003 0.000 1.147 110 T CB -0.603 68.268 68.868 0.004 0.000 0.862 110 T HN 1.282 nan 8.240 nan 0.000 0.446 111 Q N 0.000 119.802 119.800 0.003 0.000 2.315 111 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 111 Q CA 0.000 55.805 55.803 0.003 0.000 1.022 111 Q CB 0.000 28.740 28.738 0.003 0.000 1.108 111 Q HN 0.000 nan 8.270 nan 0.000 0.481