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 3kow_1_F DATA FIRST_RESID 6 DATA SEQUENCE DFQQRRAHLA NLSDEELQTR FWEMAEKIVD PLLDLGKKNT TPSIERSVLL DATA SEQUENCE RMGFSSLEAK AIVDKTMDRG LMGKGAGHIV YKIAKEKNIS VREAGLALSE DATA SEQUENCE GKYWDDAIQ 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 6 D HA 0.000 nan 4.640 nan 0.000 0.175 6 D C 0.000 176.352 176.300 0.087 0.000 2.045 6 D CA 0.000 54.035 54.000 0.059 0.000 0.868 6 D CB 0.000 40.849 40.800 0.082 0.000 0.688 7 F N 1.839 121.788 119.950 -0.003 0.000 2.293 7 F HA 0.150 4.677 4.527 0.000 0.000 0.300 7 F C 1.902 177.692 175.800 -0.016 0.000 1.086 7 F CA 1.495 59.490 58.000 -0.008 0.000 1.375 7 F CB -0.055 38.938 39.000 -0.012 0.000 1.045 7 F HN 0.050 nan 8.300 nan 0.000 0.516 8 Q N 0.411 120.042 119.800 -0.282 0.000 2.369 8 Q HA -0.120 4.220 4.340 0.000 0.000 0.206 8 Q C 2.020 177.853 176.000 -0.279 0.000 0.963 8 Q CA 1.099 56.684 55.803 -0.363 0.000 0.894 8 Q CB -0.163 28.491 28.738 -0.141 0.000 0.965 8 Q HN 0.634 nan 8.270 nan 0.000 0.475 9 Q N -0.272 119.422 119.800 -0.177 0.000 2.063 9 Q HA 0.045 4.385 4.340 0.000 0.000 0.194 9 Q C 2.028 177.965 176.000 -0.106 0.000 0.974 9 Q CA 0.200 55.940 55.803 -0.106 0.000 0.827 9 Q CB -0.003 28.710 28.738 -0.043 0.000 0.902 9 Q HN 0.256 nan 8.270 nan 0.000 0.462 10 R N 1.151 121.606 120.500 -0.074 0.000 2.174 10 R HA -0.199 4.142 4.340 0.000 0.000 0.253 10 R C 2.067 178.308 176.300 -0.099 0.000 1.165 10 R CA 1.730 57.829 56.100 -0.002 0.000 0.984 10 R CB -0.408 29.930 30.300 0.063 0.000 0.873 10 R HN 0.278 nan 8.270 nan 0.000 0.456 11 R N 0.249 120.562 120.500 -0.313 0.000 2.319 11 R HA 0.216 4.556 4.340 0.000 0.000 0.204 11 R C 1.789 177.853 176.300 -0.393 0.000 0.954 11 R CA 0.701 56.535 56.100 -0.445 0.000 1.066 11 R CB -0.032 29.889 30.300 -0.632 0.000 0.991 11 R HN 0.029 nan 8.270 nan 0.000 0.486 12 A N 3.048 125.728 122.820 -0.233 0.000 1.869 12 A HA -0.275 4.045 4.320 0.000 0.000 0.218 12 A C 1.846 179.364 177.584 -0.110 0.000 1.203 12 A CA 1.832 53.800 52.037 -0.115 0.000 0.638 12 A CB -1.151 17.848 19.000 -0.002 0.000 0.831 12 A HN 0.787 nan 8.150 nan 0.000 0.450 13 H N -0.928 118.120 119.070 -0.036 0.000 2.563 13 H HA 0.204 4.760 4.556 0.000 0.000 0.272 13 H C 1.341 176.663 175.328 -0.010 0.000 1.005 13 H CA 1.141 57.178 56.048 -0.018 0.000 1.171 13 H CB -0.375 29.382 29.762 -0.009 0.000 1.351 13 H HN 0.493 nan 8.280 nan 0.000 0.602 14 L N -0.067 120.931 121.223 -0.374 0.000 2.642 14 L HA 0.306 4.646 4.340 0.000 0.000 0.233 14 L C 2.541 179.342 176.870 -0.115 0.000 1.077 14 L CA 0.478 55.195 54.840 -0.205 0.000 0.879 14 L CB 0.043 41.948 42.059 -0.256 0.000 1.151 14 L HN 0.187 nan 8.230 nan 0.000 0.495 15 A N 0.404 123.144 122.820 -0.134 0.000 2.272 15 A HA -0.152 4.168 4.320 0.000 0.000 0.213 15 A C 1.569 179.126 177.584 -0.045 0.000 1.183 15 A CA 1.516 53.501 52.037 -0.087 0.000 0.719 15 A CB -0.417 18.523 19.000 -0.099 0.000 0.771 15 A HN 0.444 nan 8.150 nan 0.000 0.484 16 N N -1.230 117.451 118.700 -0.031 0.000 2.193 16 N HA 0.209 4.949 4.740 0.000 0.000 0.210 16 N C -0.023 175.488 175.510 0.002 0.000 1.215 16 N CA -0.073 52.971 53.050 -0.011 0.000 0.901 16 N CB 0.102 38.587 38.487 -0.003 0.000 1.060 16 N HN 0.385 nan 8.380 nan 0.000 0.508 17 L N 1.808 123.034 121.223 0.005 0.000 2.485 17 L HA 0.119 4.459 4.340 0.000 0.000 0.275 17 L C 1.398 178.277 176.870 0.015 0.000 1.207 17 L CA -0.203 54.647 54.840 0.018 0.000 0.855 17 L CB 0.271 42.347 42.059 0.028 0.000 1.114 17 L HN 0.104 nan 8.230 nan 0.000 0.485 18 S N 0.974 116.686 115.700 0.020 0.000 2.612 18 S HA -0.029 4.441 4.470 0.000 0.000 0.253 18 S C 0.704 175.316 174.600 0.020 0.000 1.346 18 S CA -0.214 57.996 58.200 0.018 0.000 0.976 18 S CB 0.800 64.013 63.200 0.021 0.000 0.949 18 S HN 0.649 nan 8.310 nan 0.000 0.584 19 D N 0.673 121.083 120.400 0.017 0.000 2.149 19 D HA 0.015 4.655 4.640 0.000 0.000 0.201 19 D C 1.995 178.313 176.300 0.031 0.000 0.972 19 D CA 1.388 55.397 54.000 0.016 0.000 0.835 19 D CB -0.420 40.386 40.800 0.010 0.000 0.966 19 D HN 0.717 nan 8.370 nan 0.000 0.476 20 E N 0.794 121.016 120.200 0.036 0.000 2.077 20 E HA -0.139 4.211 4.350 0.000 0.000 0.193 20 E C 1.964 178.603 176.600 0.065 0.000 0.989 20 E CA 0.907 57.337 56.400 0.051 0.000 0.800 20 E CB -0.146 29.579 29.700 0.042 0.000 0.746 20 E HN 0.419 nan 8.360 nan 0.000 0.452 21 E N 0.133 120.366 120.200 0.054 0.000 2.072 21 E HA -0.158 4.192 4.350 0.000 0.000 0.191 21 E C 2.036 178.682 176.600 0.076 0.000 0.985 21 E CA 0.764 57.201 56.400 0.062 0.000 0.801 21 E CB -0.101 29.627 29.700 0.048 0.000 0.750 21 E HN 0.126 nan 8.360 nan 0.000 0.452 22 L N 1.186 122.446 121.223 0.061 0.000 2.109 22 L HA -0.163 4.177 4.340 0.000 0.000 0.207 22 L C 2.418 179.340 176.870 0.087 0.000 1.086 22 L CA 1.610 56.487 54.840 0.061 0.000 0.760 22 L CB -0.226 41.848 42.059 0.024 0.000 0.910 22 L HN 0.047 nan 8.230 nan 0.000 0.437 23 Q N -1.152 118.700 119.800 0.087 0.000 2.096 23 Q HA -0.227 4.113 4.340 0.000 0.000 0.204 23 Q C 1.881 178.059 176.000 0.296 0.000 0.982 23 Q CA 2.547 58.444 55.803 0.157 0.000 0.850 23 Q CB -0.092 28.748 28.738 0.171 0.000 0.901 23 Q HN 0.581 nan 8.270 nan 0.000 0.422 24 T N 0.134 114.825 114.554 0.229 0.000 2.701 24 T HA -0.176 4.174 4.350 0.000 0.000 0.263 24 T C 1.665 176.493 174.700 0.214 0.000 1.040 24 T CA 1.417 63.658 62.100 0.237 0.000 1.147 24 T CB -0.298 68.660 68.868 0.150 0.000 0.865 24 T HN 0.338 nan 8.240 nan 0.000 0.426 25 R N -0.007 120.588 120.500 0.158 0.000 2.103 25 R HA -0.141 4.199 4.340 0.000 0.000 0.242 25 R C 2.216 178.587 176.300 0.118 0.000 1.142 25 R CA 1.584 57.759 56.100 0.125 0.000 0.960 25 R CB -0.570 29.798 30.300 0.113 0.000 0.858 25 R HN 0.398 nan 8.270 nan 0.000 0.439 26 F N -0.271 119.650 119.950 -0.047 0.000 2.095 26 F HA -0.219 4.308 4.527 0.000 0.000 0.298 26 F C 1.502 177.168 175.800 -0.222 0.000 1.104 26 F CA 1.910 59.792 58.000 -0.196 0.000 1.232 26 F CB -0.415 38.376 39.000 -0.349 0.000 0.987 26 F HN 0.084 nan 8.300 nan 0.000 0.475 27 W N 0.434 121.810 121.300 0.128 0.000 2.467 27 W HA -0.025 4.635 4.660 0.000 0.000 0.275 27 W C 2.411 178.896 176.519 -0.057 0.000 1.239 27 W CA 0.815 58.162 57.345 0.002 0.000 1.266 27 W CB -0.290 29.237 29.460 0.112 0.000 1.112 27 W HN 0.042 nan 8.180 nan 0.000 0.576 28 E N 0.531 120.832 120.200 0.169 0.000 2.031 28 E HA -0.218 4.132 4.350 0.000 0.000 0.193 28 E C 2.011 178.622 176.600 0.018 0.000 0.994 28 E CA 1.790 58.244 56.400 0.091 0.000 0.800 28 E CB -0.317 29.429 29.700 0.078 0.000 0.752 28 E HN 0.173 nan 8.360 nan 0.000 0.447 29 M N -0.536 119.036 119.600 -0.046 0.000 2.619 29 M HA 0.095 4.575 4.480 0.000 0.000 0.251 29 M C 1.937 178.158 176.300 -0.132 0.000 1.106 29 M CA 0.707 55.959 55.300 -0.080 0.000 1.086 29 M CB 0.309 32.857 32.600 -0.088 0.000 1.465 29 M HN 0.126 nan 8.290 nan 0.000 0.506 30 A N 0.708 123.420 122.820 -0.180 0.000 1.903 30 A HA -0.054 4.266 4.320 0.000 0.000 0.213 30 A C 2.041 179.613 177.584 -0.020 0.000 1.185 30 A CA 0.949 52.887 52.037 -0.164 0.000 0.628 30 A CB -0.315 18.534 19.000 -0.251 0.000 0.830 30 A HN 0.407 nan 8.150 nan 0.000 0.446 31 E N 0.191 120.415 120.200 0.040 0.000 2.058 31 E HA -0.230 4.120 4.350 0.000 0.000 0.194 31 E C 2.020 178.628 176.600 0.014 0.000 0.997 31 E CA 1.465 57.891 56.400 0.044 0.000 0.801 31 E CB -0.187 29.548 29.700 0.059 0.000 0.746 31 E HN 0.540 nan 8.360 nan 0.000 0.450 32 K N 0.431 120.832 120.400 0.001 0.000 2.020 32 K HA -0.186 4.134 4.320 0.000 0.000 0.212 32 K C 2.207 178.800 176.600 -0.012 0.000 1.050 32 K CA 1.354 57.637 56.287 -0.006 0.000 0.929 32 K CB -0.235 32.257 32.500 -0.013 0.000 0.714 32 K HN 0.100 nan 8.250 nan 0.000 0.443 33 I N 0.597 121.152 120.570 -0.025 0.000 2.226 33 I HA -0.256 3.914 4.170 0.000 0.000 0.245 33 I C 2.181 178.290 176.117 -0.013 0.000 1.100 33 I CA 1.195 62.480 61.300 -0.026 0.000 1.374 33 I CB -0.203 37.769 38.000 -0.047 0.000 1.057 33 I HN 0.073 nan 8.210 nan 0.000 0.413 34 V N -3.108 116.803 119.914 -0.005 0.000 3.235 34 V HA -0.041 4.079 4.120 0.000 0.000 0.259 34 V C 1.763 177.861 176.094 0.006 0.000 1.133 34 V CA 1.010 63.312 62.300 0.004 0.000 1.128 34 V CB -0.545 31.287 31.823 0.015 0.000 0.757 34 V HN 0.210 nan 8.190 nan 0.000 0.469 35 D N 1.726 122.129 120.400 0.005 0.000 2.104 35 D HA -0.073 4.567 4.640 0.000 0.000 0.194 35 D C -0.023 176.279 176.300 0.003 0.000 0.994 35 D CA 2.116 56.120 54.000 0.005 0.000 0.830 35 D CB -1.586 39.218 40.800 0.005 0.000 0.959 35 D HN 0.420 nan 8.370 nan 0.000 0.452 36 P HA -0.109 nan 4.420 nan 0.000 0.215 36 P C 1.769 179.070 177.300 0.002 0.000 1.157 36 P CA 0.871 63.971 63.100 0.001 0.000 0.874 36 P CB -0.093 31.606 31.700 -0.001 0.000 0.790 37 L N -1.766 119.458 121.223 0.002 0.000 2.079 37 L HA -0.179 4.161 4.340 0.000 0.000 0.210 37 L C 2.538 179.411 176.870 0.005 0.000 1.081 37 L CA 1.264 56.106 54.840 0.004 0.000 0.752 37 L CB -0.988 41.073 42.059 0.004 0.000 0.896 37 L HN -0.002 nan 8.230 nan 0.000 0.433 38 L N -0.430 120.797 121.223 0.005 0.000 2.005 38 L HA -0.234 4.106 4.340 0.000 0.000 0.207 38 L C 2.284 179.156 176.870 0.004 0.000 1.072 38 L CA 1.255 56.098 54.840 0.005 0.000 0.744 38 L CB -0.596 41.467 42.059 0.006 0.000 0.895 38 L HN 0.225 nan 8.230 nan 0.000 0.433 39 D N 0.175 120.577 120.400 0.004 0.000 2.200 39 D HA -0.251 4.389 4.640 0.000 0.000 0.192 39 D C 2.244 178.547 176.300 0.004 0.000 1.008 39 D CA 1.417 55.419 54.000 0.003 0.000 0.872 39 D CB -0.305 40.496 40.800 0.003 0.000 0.923 39 D HN 0.202 nan 8.370 nan 0.000 0.447 40 L N -0.142 121.083 121.223 0.004 0.000 2.042 40 L HA -0.102 4.238 4.340 0.000 0.000 0.210 40 L C 2.493 179.366 176.870 0.005 0.000 1.076 40 L CA 1.572 56.415 54.840 0.004 0.000 0.749 40 L CB -0.503 41.559 42.059 0.004 0.000 0.893 40 L HN 0.123 nan 8.230 nan 0.000 0.432 41 G N -0.785 108.018 108.800 0.005 0.000 2.534 41 G HA2 -0.160 3.800 3.960 0.000 0.000 0.217 41 G HA3 -0.160 3.800 3.960 0.000 0.000 0.217 41 G C 1.633 176.536 174.900 0.005 0.000 1.128 41 G CA 0.281 45.384 45.100 0.006 0.000 0.784 41 G HN 0.326 nan 8.290 nan 0.000 0.542 42 K N 0.212 120.614 120.400 0.004 0.000 2.137 42 K HA 0.078 4.398 4.320 0.000 0.000 0.202 42 K C 1.901 178.504 176.600 0.005 0.000 1.052 42 K CA 0.736 57.025 56.287 0.004 0.000 0.961 42 K CB 0.052 32.553 32.500 0.002 0.000 0.741 42 K HN 0.147 nan 8.250 nan 0.000 0.452 43 K N 0.288 120.691 120.400 0.006 0.000 2.374 43 K HA 0.143 4.463 4.320 0.000 0.000 0.196 43 K C 0.096 176.702 176.600 0.010 0.000 1.023 43 K CA 0.085 56.376 56.287 0.008 0.000 1.103 43 K CB 0.321 32.825 32.500 0.007 0.000 0.848 43 K HN 0.141 nan 8.250 nan 0.000 0.528 44 N N -0.316 118.390 118.700 0.010 0.000 2.902 44 N HA 0.265 5.006 4.740 0.000 0.000 0.268 44 N C -1.022 174.495 175.510 0.012 0.000 1.450 44 N CA -0.420 52.637 53.050 0.011 0.000 0.819 44 N CB 2.248 40.740 38.487 0.009 0.000 1.540 44 N HN -0.171 nan 8.380 nan 0.000 0.545 45 T N -0.748 113.814 114.554 0.013 0.000 2.739 45 T HA 0.657 5.007 4.350 0.000 0.000 0.303 45 T C -1.615 173.092 174.700 0.012 0.000 1.389 45 T CA -0.291 61.818 62.100 0.014 0.000 1.001 45 T CB 1.339 70.219 68.868 0.020 0.000 1.436 45 T HN 0.730 nan 8.240 nan 0.000 0.500 46 T N -0.126 114.435 114.554 0.012 0.000 2.843 46 T HA 0.592 4.942 4.350 0.000 0.000 0.302 46 T C -2.424 172.281 174.700 0.010 0.000 1.232 46 T CA -1.392 60.713 62.100 0.009 0.000 1.009 46 T CB 1.193 70.066 68.868 0.008 0.000 1.254 46 T HN 0.300 nan 8.240 nan 0.000 0.504 47 P HA -0.165 nan 4.420 nan 0.000 0.216 47 P C 1.844 179.150 177.300 0.010 0.000 1.150 47 P CA 1.837 64.941 63.100 0.006 0.000 0.843 47 P CB -0.062 31.638 31.700 0.001 0.000 0.787 48 S N -1.387 114.319 115.700 0.010 0.000 2.395 48 S HA -0.068 4.402 4.470 0.000 0.000 0.225 48 S C 2.014 176.623 174.600 0.016 0.000 1.027 48 S CA 0.711 58.919 58.200 0.013 0.000 0.965 48 S CB -1.539 61.669 63.200 0.012 0.000 0.812 48 S HN 0.038 nan 8.310 nan 0.000 0.482 49 I N 1.876 122.455 120.570 0.015 0.000 2.208 49 I HA -0.165 4.005 4.170 0.000 0.000 0.245 49 I C 2.884 179.014 176.117 0.021 0.000 1.097 49 I CA 1.489 62.800 61.300 0.018 0.000 1.363 49 I CB -0.279 37.731 38.000 0.016 0.000 1.051 49 I HN 0.277 nan 8.210 nan 0.000 0.413 50 E N 0.724 120.937 120.200 0.021 0.000 2.051 50 E HA -0.191 4.159 4.350 0.000 0.000 0.192 50 E C 2.254 178.867 176.600 0.021 0.000 0.991 50 E CA 1.126 57.540 56.400 0.024 0.000 0.799 50 E CB -0.329 29.387 29.700 0.025 0.000 0.748 50 E HN 0.453 nan 8.360 nan 0.000 0.449 51 R N 0.780 121.291 120.500 0.018 0.000 2.117 51 R HA -0.121 4.219 4.340 0.000 0.000 0.243 51 R C 2.486 178.808 176.300 0.036 0.000 1.143 51 R CA 1.668 57.781 56.100 0.021 0.000 0.968 51 R CB -0.442 29.871 30.300 0.021 0.000 0.863 51 R HN 0.176 nan 8.270 nan 0.000 0.444 52 S N -0.256 115.464 115.700 0.034 0.000 2.515 52 S HA -0.013 4.457 4.470 0.000 0.000 0.231 52 S C 1.894 176.522 174.600 0.046 0.000 0.987 52 S CA 0.612 58.835 58.200 0.039 0.000 0.936 52 S CB 0.179 63.397 63.200 0.029 0.000 0.766 52 S HN 0.055 nan 8.310 nan 0.000 0.528 53 V N 1.308 121.248 119.914 0.045 0.000 2.500 53 V HA 0.137 4.257 4.120 0.000 0.000 0.243 53 V C 2.430 178.573 176.094 0.082 0.000 1.039 53 V CA 0.907 63.238 62.300 0.052 0.000 1.053 53 V CB -0.525 31.323 31.823 0.040 0.000 0.695 53 V HN 0.440 nan 8.190 nan 0.000 0.463 54 L N -0.550 120.712 121.223 0.065 0.000 2.012 54 L HA -0.229 4.111 4.340 0.000 0.000 0.210 54 L C 2.432 179.445 176.870 0.238 0.000 1.073 54 L CA 1.679 56.569 54.840 0.083 0.000 0.748 54 L CB -0.531 41.485 42.059 -0.073 0.000 0.891 54 L HN 0.319 nan 8.230 nan 0.000 0.431 55 L N -0.559 120.757 121.223 0.154 0.000 1.956 55 L HA -0.294 4.046 4.340 0.000 0.000 0.216 55 L C 2.734 179.684 176.870 0.133 0.000 1.073 55 L CA 1.521 56.450 54.840 0.148 0.000 0.762 55 L CB -0.559 41.553 42.059 0.088 0.000 0.889 55 L HN 0.197 nan 8.230 nan 0.000 0.433 56 R N -0.688 119.869 120.500 0.095 0.000 2.276 56 R HA -0.187 4.153 4.340 0.000 0.000 0.243 56 R C 1.931 178.278 176.300 0.079 0.000 1.161 56 R CA 1.301 57.442 56.100 0.069 0.000 1.007 56 R CB -0.200 30.129 30.300 0.049 0.000 0.867 56 R HN 0.432 nan 8.270 nan 0.000 0.472 57 M N -1.119 118.572 119.600 0.151 0.000 2.494 57 M HA 0.138 4.618 4.480 0.000 0.000 0.232 57 M C 0.531 176.847 176.300 0.027 0.000 1.137 57 M CA 0.445 55.839 55.300 0.157 0.000 1.012 57 M CB 1.275 34.065 32.600 0.316 0.000 1.567 57 M HN 0.373 nan 8.290 nan 0.000 0.486 58 G N 0.837 109.637 108.800 0.000 0.000 2.167 58 G HA2 -0.213 3.747 3.960 0.000 0.000 0.194 58 G HA3 -0.213 3.747 3.960 0.000 0.000 0.194 58 G C -0.307 174.375 174.900 -0.363 0.000 1.027 58 G CA -0.535 44.461 45.100 -0.174 0.000 0.717 58 G HN 0.365 nan 8.290 nan 0.000 0.501 59 F N 0.697 120.663 119.950 0.026 0.000 2.535 59 F HA 0.800 5.327 4.527 0.000 0.000 0.367 59 F C 1.060 176.875 175.800 0.025 0.000 1.096 59 F CA -0.232 57.785 58.000 0.029 0.000 1.088 59 F CB 1.406 40.428 39.000 0.037 0.000 1.387 59 F HN 0.282 nan 8.300 nan 0.000 0.494 60 S N -0.887 114.957 115.700 0.240 0.000 2.549 60 S HA 0.303 4.773 4.470 0.000 0.000 0.297 60 S C 0.712 175.386 174.600 0.122 0.000 1.115 60 S CA -0.092 58.190 58.200 0.135 0.000 1.059 60 S CB 1.399 64.658 63.200 0.098 0.000 1.046 60 S HN 0.740 nan 8.310 nan 0.000 0.506 61 S N 3.466 119.216 115.700 0.084 0.000 2.426 61 S HA -0.297 4.173 4.470 0.000 0.000 0.253 61 S C 1.758 176.393 174.600 0.057 0.000 1.104 61 S CA 2.062 60.299 58.200 0.062 0.000 1.158 61 S CB -1.519 61.708 63.200 0.046 0.000 1.043 61 S HN 0.729 nan 8.310 nan 0.000 0.443 62 L N 1.512 122.770 121.223 0.059 0.000 1.971 62 L HA -0.206 4.134 4.340 0.000 0.000 0.215 62 L C 2.986 179.894 176.870 0.063 0.000 1.072 62 L CA 2.176 57.049 54.840 0.054 0.000 0.758 62 L CB -0.820 41.271 42.059 0.053 0.000 0.889 62 L HN 0.390 nan 8.230 nan 0.000 0.433 63 E N 0.054 120.310 120.200 0.094 0.000 2.013 63 E HA -0.283 4.067 4.350 0.000 0.000 0.202 63 E C 2.268 178.893 176.600 0.041 0.000 1.018 63 E CA 1.367 57.830 56.400 0.105 0.000 0.834 63 E CB -0.407 29.430 29.700 0.229 0.000 0.770 63 E HN 0.474 nan 8.360 nan 0.000 0.459 64 A N 1.624 124.466 122.820 0.038 0.000 1.954 64 A HA -0.369 3.951 4.320 0.000 0.000 0.222 64 A C 2.053 179.636 177.584 -0.001 0.000 1.199 64 A CA 2.114 54.142 52.037 -0.016 0.000 0.657 64 A CB -0.662 18.358 19.000 0.033 0.000 0.823 64 A HN 0.096 nan 8.150 nan 0.000 0.463 65 K N -0.764 119.648 120.400 0.020 0.000 1.991 65 K HA -0.153 4.167 4.320 0.000 0.000 0.212 65 K C 2.278 178.887 176.600 0.015 0.000 1.049 65 K CA 1.572 57.869 56.287 0.016 0.000 0.932 65 K CB -0.385 32.127 32.500 0.020 0.000 0.717 65 K HN 0.453 nan 8.250 nan 0.000 0.441 66 A N 1.044 123.880 122.820 0.027 0.000 1.929 66 A HA -0.055 4.265 4.320 0.000 0.000 0.216 66 A C 2.115 179.741 177.584 0.069 0.000 1.176 66 A CA 0.949 53.008 52.037 0.038 0.000 0.628 66 A CB -0.408 18.623 19.000 0.052 0.000 0.816 66 A HN 0.312 nan 8.150 nan 0.000 0.444 67 I N -0.392 120.221 120.570 0.072 0.000 2.286 67 I HA -0.206 3.964 4.170 0.000 0.000 0.248 67 I C 2.157 178.350 176.117 0.126 0.000 1.115 67 I CA 1.041 62.420 61.300 0.133 0.000 1.392 67 I CB -0.155 37.822 38.000 -0.037 0.000 1.065 67 I HN 0.153 nan 8.210 nan 0.000 0.418 68 V N 0.297 120.234 119.914 0.040 0.000 2.535 68 V HA -0.192 3.928 4.120 0.000 0.000 0.246 68 V C 1.878 177.963 176.094 -0.015 0.000 1.045 68 V CA 1.600 63.912 62.300 0.021 0.000 1.058 68 V CB -0.528 31.300 31.823 0.008 0.000 0.689 68 V HN 0.315 nan 8.190 nan 0.000 0.461 69 D N 0.456 120.841 120.400 -0.025 0.000 2.104 69 D HA -0.182 4.458 4.640 0.000 0.000 0.194 69 D C 2.230 178.449 176.300 -0.135 0.000 0.994 69 D CA 1.352 55.316 54.000 -0.060 0.000 0.830 69 D CB -0.187 40.585 40.800 -0.046 0.000 0.959 69 D HN 0.318 nan 8.370 nan 0.000 0.452 70 K N -0.414 119.876 120.400 -0.183 0.000 2.147 70 K HA -0.057 4.263 4.320 0.000 0.000 0.205 70 K C 1.981 178.189 176.600 -0.654 0.000 1.049 70 K CA 1.211 57.209 56.287 -0.482 0.000 0.936 70 K CB 0.008 32.148 32.500 -0.600 0.000 0.722 70 K HN 0.118 nan 8.250 nan 0.000 0.446 71 T N 1.117 115.479 114.554 -0.319 0.000 2.812 71 T HA -0.087 4.263 4.350 0.000 0.000 0.264 71 T C 1.793 176.411 174.700 -0.137 0.000 1.042 71 T CA 1.151 63.155 62.100 -0.161 0.000 1.140 71 T CB -0.070 68.840 68.868 0.070 0.000 0.870 71 T HN 0.167 nan 8.240 nan 0.000 0.445 72 M N 1.305 120.837 119.600 -0.114 0.000 2.117 72 M HA -0.087 4.393 4.480 0.000 0.000 0.262 72 M C 1.854 178.085 176.300 -0.115 0.000 1.065 72 M CA 1.318 56.566 55.300 -0.086 0.000 1.114 72 M CB -0.475 32.086 32.600 -0.064 0.000 1.361 72 M HN 0.036 nan 8.290 nan 0.000 0.408 73 D N 0.179 120.476 120.400 -0.172 0.000 2.309 73 D HA -0.080 4.560 4.640 0.000 0.000 0.212 73 D C 1.616 177.812 176.300 -0.173 0.000 0.968 73 D CA 1.032 54.930 54.000 -0.171 0.000 0.882 73 D CB -0.082 40.594 40.800 -0.206 0.000 0.918 73 D HN 0.385 nan 8.370 nan 0.000 0.503 74 R N -0.917 119.460 120.500 -0.204 0.000 2.437 74 R HA 0.239 4.579 4.340 0.000 0.000 0.257 74 R C 0.851 177.110 176.300 -0.069 0.000 0.927 74 R CA 0.325 56.333 56.100 -0.152 0.000 1.078 74 R CB 1.012 31.181 30.300 -0.218 0.000 1.161 74 R HN 0.004 nan 8.270 nan 0.000 0.529 75 G N 1.639 110.403 108.800 -0.061 0.000 2.272 75 G HA2 -0.196 3.764 3.960 0.000 0.000 0.280 75 G HA3 -0.196 3.764 3.960 0.000 0.000 0.280 75 G C 0.305 175.206 174.900 0.001 0.000 1.067 75 G CA -0.231 44.854 45.100 -0.025 0.000 0.902 75 G HN 0.175 nan 8.290 nan 0.000 0.500 76 L N -0.511 120.719 121.223 0.012 0.000 2.766 76 L HA 0.266 4.606 4.340 0.000 0.000 0.242 76 L C 2.704 179.604 176.870 0.051 0.000 1.136 76 L CA 0.137 55.007 54.840 0.049 0.000 0.933 76 L CB -0.559 41.565 42.059 0.109 0.000 1.241 76 L HN 0.309 nan 8.230 nan 0.000 0.522 77 M N 0.341 119.961 119.600 0.033 0.000 2.143 77 M HA -0.157 4.323 4.480 0.000 0.000 0.258 77 M C 2.144 178.470 176.300 0.043 0.000 1.071 77 M CA 1.739 57.060 55.300 0.035 0.000 1.088 77 M CB -1.588 31.022 32.600 0.016 0.000 1.360 77 M HN 0.301 nan 8.290 nan 0.000 0.404 78 G N -0.313 108.510 108.800 0.038 0.000 2.535 78 G HA2 -0.185 3.775 3.960 0.000 0.000 0.218 78 G HA3 -0.185 3.775 3.960 0.000 0.000 0.218 78 G C 1.796 176.735 174.900 0.065 0.000 1.122 78 G CA 0.628 45.753 45.100 0.043 0.000 0.769 78 G HN 0.350 nan 8.290 nan 0.000 0.549 79 K N -0.307 120.140 120.400 0.078 0.000 2.244 79 K HA 0.229 4.549 4.320 0.000 0.000 0.200 79 K C 0.993 177.703 176.600 0.184 0.000 1.052 79 K CA 0.814 57.173 56.287 0.121 0.000 0.980 79 K CB 0.606 33.138 32.500 0.053 0.000 0.838 79 K HN 0.381 nan 8.250 nan 0.000 0.481 80 G N 0.860 109.738 108.800 0.130 0.000 3.353 80 G HA2 0.029 3.989 3.960 0.000 0.000 0.682 80 G HA3 0.029 3.989 3.960 0.000 0.000 0.682 80 G C 0.493 175.470 174.900 0.128 0.000 1.192 80 G CA -0.175 45.007 45.100 0.137 0.000 1.111 80 G HN 0.149 nan 8.290 nan 0.000 0.493 81 A N 1.227 124.101 122.820 0.091 0.000 2.019 81 A HA 0.266 4.586 4.320 0.000 0.000 0.219 81 A C 2.714 180.337 177.584 0.064 0.000 1.164 81 A CA 2.660 54.745 52.037 0.079 0.000 0.644 81 A CB -0.560 18.473 19.000 0.055 0.000 0.805 81 A HN 2.167 nan 8.150 nan 0.000 0.449 82 G N -1.147 107.703 108.800 0.083 0.000 2.511 82 G HA2 -0.321 3.639 3.960 0.000 0.000 0.216 82 G HA3 -0.321 3.639 3.960 0.000 0.000 0.216 82 G C 1.512 176.525 174.900 0.188 0.000 1.218 82 G CA 1.209 46.373 45.100 0.106 0.000 0.788 82 G HN 0.775 nan 8.290 nan 0.000 0.560 83 H N -0.088 119.032 119.070 0.083 0.000 2.390 83 H HA -0.121 4.435 4.556 0.000 0.000 0.298 83 H C 2.573 177.966 175.328 0.108 0.000 1.106 83 H CA 0.892 57.014 56.048 0.123 0.000 1.297 83 H CB 0.107 29.922 29.762 0.090 0.000 1.375 83 H HN 0.210 nan 8.280 nan 0.000 0.509 84 I N 0.458 121.058 120.570 0.050 0.000 2.163 84 I HA -0.235 3.935 4.170 0.000 0.000 0.243 84 I C 2.627 178.708 176.117 -0.059 0.000 1.085 84 I CA 0.826 62.086 61.300 -0.067 0.000 1.347 84 I CB -1.210 36.782 38.000 -0.015 0.000 1.044 84 I HN 0.211 nan 8.210 nan 0.000 0.408 85 V N 0.089 120.008 119.914 0.008 0.000 2.358 85 V HA -0.286 3.834 4.120 0.000 0.000 0.246 85 V C 2.416 178.560 176.094 0.084 0.000 1.047 85 V CA 1.516 63.823 62.300 0.013 0.000 1.035 85 V CB -1.029 30.821 31.823 0.045 0.000 0.658 85 V HN 0.353 nan 8.190 nan 0.000 0.452 86 Y N 2.095 122.429 120.300 0.057 0.000 2.403 86 Y HA -0.161 4.389 4.550 0.000 0.000 0.291 86 Y C 2.243 178.172 175.900 0.048 0.000 1.143 86 Y CA 1.887 60.032 58.100 0.075 0.000 1.257 86 Y CB -0.472 38.059 38.460 0.119 0.000 0.984 86 Y HN 0.243 nan 8.280 nan 0.000 0.550 87 K N -0.015 120.308 120.400 -0.127 0.000 2.244 87 K HA 0.194 4.515 4.320 0.000 0.000 0.200 87 K C 1.770 178.218 176.600 -0.254 0.000 1.052 87 K CA 0.929 57.072 56.287 -0.240 0.000 0.980 87 K CB -0.751 31.649 32.500 -0.167 0.000 0.838 87 K HN 0.338 nan 8.250 nan 0.000 0.481 88 I N 1.566 121.995 120.570 -0.234 0.000 2.226 88 I HA -0.209 3.961 4.170 0.000 0.000 0.245 88 I C 2.924 178.867 176.117 -0.290 0.000 1.100 88 I CA 1.667 62.785 61.300 -0.303 0.000 1.374 88 I CB -1.044 36.755 38.000 -0.334 0.000 1.057 88 I HN 0.415 nan 8.210 nan 0.000 0.413 89 A N 0.971 123.661 122.820 -0.217 0.000 1.865 89 A HA -0.235 4.085 4.320 0.000 0.000 0.217 89 A C 2.271 179.736 177.584 -0.199 0.000 1.191 89 A CA 1.723 53.660 52.037 -0.166 0.000 0.623 89 A CB -0.588 18.358 19.000 -0.091 0.000 0.826 89 A HN 0.357 nan 8.150 nan 0.000 0.444 90 K N -0.675 119.552 120.400 -0.288 0.000 2.525 90 K HA 0.013 4.333 4.320 0.000 0.000 0.192 90 K C 0.921 177.404 176.600 -0.195 0.000 1.029 90 K CA 0.571 56.704 56.287 -0.256 0.000 1.029 90 K CB 0.146 32.422 32.500 -0.375 0.000 0.814 90 K HN 0.406 nan 8.250 nan 0.000 0.503 91 E N 0.105 120.180 120.200 -0.207 0.000 2.498 91 E HA 0.034 4.384 4.350 0.000 0.000 0.203 91 E C 0.373 176.864 176.600 -0.181 0.000 1.013 91 E CA 0.287 56.581 56.400 -0.177 0.000 0.927 91 E CB 0.709 30.301 29.700 -0.180 0.000 1.012 91 E HN 0.058 nan 8.360 nan 0.000 0.482 92 K N 0.243 120.526 120.400 -0.195 0.000 2.501 92 K HA 0.095 4.415 4.320 0.000 0.000 0.204 92 K C 0.075 176.613 176.600 -0.103 0.000 1.067 92 K CA -0.460 55.727 56.287 -0.167 0.000 1.060 92 K CB 0.107 32.452 32.500 -0.258 0.000 0.873 92 K HN -0.077 nan 8.250 nan 0.000 0.540 93 N N 2.306 120.946 118.700 -0.100 0.000 2.689 93 N HA -0.196 4.544 4.740 0.000 0.000 0.263 93 N C -0.307 175.175 175.510 -0.047 0.000 0.987 93 N CA 0.612 53.621 53.050 -0.068 0.000 0.782 93 N CB -1.203 37.255 38.487 -0.049 0.000 0.903 93 N HN 0.548 nan 8.380 nan 0.000 0.547 94 I N -4.028 116.511 120.570 -0.052 0.000 3.522 94 I HA 0.651 4.822 4.170 0.000 0.000 0.292 94 I C 0.330 176.439 176.117 -0.012 0.000 1.147 94 I CA -1.044 60.243 61.300 -0.021 0.000 1.032 94 I CB 1.675 39.674 38.000 -0.002 0.000 1.337 94 I HN 0.143 nan 8.210 nan 0.000 0.496 95 S N 0.195 115.900 115.700 0.008 0.000 2.565 95 S HA 0.380 4.850 4.470 0.000 0.000 0.290 95 S C 0.783 175.408 174.600 0.041 0.000 1.150 95 S CA -0.708 57.503 58.200 0.018 0.000 1.058 95 S CB 1.922 65.127 63.200 0.008 0.000 1.032 95 S HN 0.509 nan 8.310 nan 0.000 0.510 96 V N 2.180 122.133 119.914 0.064 0.000 2.277 96 V HA -0.248 3.872 4.120 0.000 0.000 0.253 96 V C 2.896 179.061 176.094 0.119 0.000 1.067 96 V CA 2.642 65.017 62.300 0.124 0.000 1.047 96 V CB -1.011 30.895 31.823 0.138 0.000 0.649 96 V HN 1.001 nan 8.190 nan 0.000 0.447 97 R N -0.255 120.231 120.500 -0.024 0.000 2.152 97 R HA -0.125 4.215 4.340 0.000 0.000 0.232 97 R C 2.107 178.425 176.300 0.030 0.000 1.117 97 R CA 1.356 57.369 56.100 -0.145 0.000 0.981 97 R CB -0.183 30.001 30.300 -0.193 0.000 0.870 97 R HN 0.539 nan 8.270 nan 0.000 0.451 98 E N -0.142 120.094 120.200 0.059 0.000 2.042 98 E HA 0.008 4.358 4.350 0.000 0.000 0.189 98 E C 1.958 178.635 176.600 0.128 0.000 0.974 98 E CA 1.163 57.611 56.400 0.081 0.000 0.806 98 E CB -0.484 29.248 29.700 0.053 0.000 0.769 98 E HN 0.388 nan 8.360 nan 0.000 0.451 99 A N 1.599 124.490 122.820 0.119 0.000 1.908 99 A HA -0.126 4.194 4.320 0.000 0.000 0.218 99 A C 2.412 180.074 177.584 0.130 0.000 1.181 99 A CA 2.132 54.234 52.037 0.109 0.000 0.627 99 A CB -1.216 17.788 19.000 0.008 0.000 0.818 99 A HN 0.320 nan 8.150 nan 0.000 0.445 100 G N -0.055 108.885 108.800 0.234 0.000 2.511 100 G HA2 -0.185 3.775 3.960 0.000 0.000 0.216 100 G HA3 -0.185 3.775 3.960 0.000 0.000 0.216 100 G C 1.382 176.411 174.900 0.215 0.000 1.218 100 G CA 1.098 46.355 45.100 0.262 0.000 0.788 100 G HN 0.313 nan 8.290 nan 0.000 0.560 101 L N 1.454 122.868 121.223 0.320 0.000 2.064 101 L HA -0.196 4.144 4.340 0.000 0.000 0.216 101 L C 3.305 180.234 176.870 0.099 0.000 1.077 101 L CA 2.142 57.099 54.840 0.196 0.000 0.766 101 L CB -1.383 40.761 42.059 0.141 0.000 0.890 101 L HN 0.362 nan 8.230 nan 0.000 0.435 102 A N -1.046 121.822 122.820 0.079 0.000 1.873 102 A HA -0.172 4.148 4.320 0.000 0.000 0.215 102 A C 2.381 179.934 177.584 -0.052 0.000 1.186 102 A CA 1.405 53.439 52.037 -0.004 0.000 0.616 102 A CB -0.687 18.326 19.000 0.021 0.000 0.823 102 A HN 0.395 nan 8.150 nan 0.000 0.442 103 L N 0.684 121.866 121.223 -0.069 0.000 2.081 103 L HA -0.213 4.127 4.340 0.000 0.000 0.212 103 L C 2.826 179.741 176.870 0.075 0.000 1.080 103 L CA 1.677 56.360 54.840 -0.262 0.000 0.754 103 L CB -0.308 41.480 42.059 -0.452 0.000 0.893 103 L HN 0.622 nan 8.230 nan 0.000 0.433 104 S N -1.829 113.929 115.700 0.097 0.000 2.561 104 S HA -0.096 4.374 4.470 0.000 0.000 0.225 104 S C 1.344 176.029 174.600 0.141 0.000 0.977 104 S CA 0.464 58.755 58.200 0.151 0.000 0.926 104 S CB -0.136 63.120 63.200 0.093 0.000 0.769 104 S HN 0.479 nan 8.310 nan 0.000 0.533 105 E N 0.308 120.574 120.200 0.110 0.000 2.499 105 E HA 0.336 4.686 4.350 0.000 0.000 0.199 105 E C 1.204 177.866 176.600 0.103 0.000 1.016 105 E CA 0.144 56.591 56.400 0.078 0.000 0.933 105 E CB 0.255 29.968 29.700 0.023 0.000 1.050 105 E HN 0.645 nan 8.360 nan 0.000 0.462 106 G N 1.875 110.820 108.800 0.241 0.000 2.336 106 G HA2 -0.315 3.645 3.960 0.000 0.000 0.233 106 G HA3 -0.315 3.645 3.960 0.000 0.000 0.233 106 G C 0.354 175.418 174.900 0.273 0.000 1.053 106 G CA 0.020 45.315 45.100 0.326 0.000 0.625 106 G HN 0.207 nan 8.290 nan 0.000 0.511 107 K N -0.227 120.171 120.400 -0.002 0.000 2.414 107 K HA 0.422 4.742 4.320 0.000 0.000 0.272 107 K C 0.750 177.202 176.600 -0.246 0.000 0.993 107 K CA 0.307 56.473 56.287 -0.202 0.000 0.964 107 K CB 0.451 32.664 32.500 -0.479 0.000 0.925 107 K HN 0.470 nan 8.250 nan 0.000 0.487 108 Y N -2.254 117.977 120.300 -0.115 0.000 4.745 108 Y HA -0.222 4.328 4.550 0.000 0.000 0.295 108 Y C 0.860 176.638 175.900 -0.202 0.000 0.956 108 Y CA 0.488 58.465 58.100 -0.204 0.000 1.684 108 Y CB -2.363 35.909 38.460 -0.313 0.000 1.002 108 Y HN 0.781 nan 8.280 nan 0.000 0.430 109 W N 1.326 122.698 121.300 0.121 0.000 2.374 109 W HA -0.140 4.520 4.660 0.000 0.000 0.288 109 W C 2.012 178.555 176.519 0.040 0.000 1.218 109 W CA 1.456 58.837 57.345 0.060 0.000 1.245 109 W CB -0.251 29.227 29.460 0.030 0.000 1.126 109 W HN 0.044 nan 8.180 nan 0.000 0.545 110 D N 0.147 120.693 120.400 0.243 0.000 2.144 110 D HA -0.167 4.473 4.640 0.000 0.000 0.199 110 D C 1.245 177.602 176.300 0.094 0.000 0.984 110 D CA 1.680 55.768 54.000 0.147 0.000 0.834 110 D CB -0.671 40.196 40.800 0.111 0.000 0.955 110 D HN 0.232 nan 8.370 nan 0.000 0.465 111 D N 0.461 120.905 120.400 0.072 0.000 2.178 111 D HA -0.051 4.590 4.640 0.000 0.000 0.202 111 D C 1.993 178.280 176.300 -0.022 0.000 0.974 111 D CA 1.302 55.305 54.000 0.004 0.000 0.841 111 D CB -0.051 40.720 40.800 -0.048 0.000 0.953 111 D HN 0.151 nan 8.370 nan 0.000 0.478 112 A N 0.411 123.229 122.820 -0.002 0.000 1.930 112 A HA -0.077 4.243 4.320 0.000 0.000 0.217 112 A C 2.096 179.708 177.584 0.047 0.000 1.175 112 A CA 0.717 52.751 52.037 -0.005 0.000 0.627 112 A CB -0.594 18.419 19.000 0.022 0.000 0.815 112 A HN 0.198 nan 8.150 nan 0.000 0.443 113 I N -0.563 120.064 120.570 0.096 0.000 2.614 113 I HA -0.119 4.051 4.170 0.000 0.000 0.258 113 I C 1.713 177.852 176.117 0.036 0.000 1.189 113 I CA 0.605 61.951 61.300 0.077 0.000 1.462 113 I CB -0.128 37.927 38.000 0.091 0.000 1.092 113 I HN 0.515 nan 8.210 nan 0.000 0.442 114 Q N 0.000 119.813 119.800 0.022 0.000 2.315 114 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 114 Q CA 0.000 55.808 55.803 0.008 0.000 1.022 114 Q CB 0.000 28.744 28.738 0.010 0.000 1.108 114 Q HN 0.000 nan 8.270 nan 0.000 0.481