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 2z4k_1_N DATA FIRST_RESID 1 DATA SEQUENCE AKQSMKAREV KRVALADKYF AKRAELKAII SDVNAXXXXR WNAVLKLQTL DATA SEQUENCE PRDSSPSRQR NRCRQTGRPH GFLRKFGLSR IKVREAAMRG EIPGLKKASW 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.584 177.584 -0.000 0.000 1.274 1 A CA 0.000 52.041 52.037 0.007 0.000 0.836 1 A CB 0.000 19.007 19.000 0.011 0.000 0.831 2 K N -0.300 120.101 120.400 0.001 0.000 7.036 2 K HA -0.164 4.156 4.320 -0.000 0.000 0.759 2 K C 0.382 176.980 176.600 -0.002 0.000 2.417 2 K CA 0.910 57.197 56.287 -0.001 0.000 1.750 2 K CB -0.418 32.080 32.500 -0.005 0.000 1.984 2 K HN 0.634 nan 8.250 nan 0.000 0.300 3 Q N 2.062 121.862 119.800 -0.001 0.000 1.993 3 Q HA -0.142 4.198 4.340 -0.000 0.000 0.202 3 Q C 1.997 177.995 176.000 -0.004 0.000 0.984 3 Q CA 2.704 58.506 55.803 -0.001 0.000 0.837 3 Q CB -0.156 28.582 28.738 -0.000 0.000 0.902 3 Q HN 0.784 nan 8.270 nan 0.000 0.423 4 S N -0.150 115.546 115.700 -0.005 0.000 2.377 4 S HA -0.267 4.203 4.470 -0.000 0.000 0.224 4 S C 1.924 176.518 174.600 -0.011 0.000 1.042 4 S CA 1.869 60.065 58.200 -0.007 0.000 1.086 4 S CB -0.632 62.564 63.200 -0.007 0.000 0.995 4 S HN 0.307 nan 8.310 nan 0.000 0.428 5 M N 1.727 121.319 119.600 -0.012 0.000 2.149 5 M HA -0.033 4.447 4.480 -0.000 0.000 0.261 5 M C 2.306 178.595 176.300 -0.018 0.000 1.064 5 M CA 1.547 56.837 55.300 -0.018 0.000 1.102 5 M CB -1.249 31.339 32.600 -0.021 0.000 1.369 5 M HN 0.449 nan 8.290 nan 0.000 0.408 6 K N 0.188 120.580 120.400 -0.013 0.000 2.000 6 K HA -0.182 4.138 4.320 -0.000 0.000 0.218 6 K C 1.999 178.593 176.600 -0.010 0.000 1.053 6 K CA 2.069 58.350 56.287 -0.010 0.000 0.946 6 K CB -0.171 32.327 32.500 -0.003 0.000 0.723 6 K HN 0.300 nan 8.250 nan 0.000 0.446 7 A N 0.975 123.790 122.820 -0.008 0.000 1.933 7 A HA -0.181 4.139 4.320 -0.000 0.000 0.218 7 A C 2.051 179.628 177.584 -0.013 0.000 1.175 7 A CA 1.608 53.640 52.037 -0.008 0.000 0.628 7 A CB -0.557 18.439 19.000 -0.007 0.000 0.814 7 A HN 0.380 nan 8.150 nan 0.000 0.444 8 R N -0.262 120.228 120.500 -0.015 0.000 2.140 8 R HA -0.284 4.055 4.340 -0.000 0.000 0.250 8 R C 2.122 178.409 176.300 -0.021 0.000 1.150 8 R CA 2.215 58.303 56.100 -0.019 0.000 0.966 8 R CB -0.238 30.050 30.300 -0.020 0.000 0.869 8 R HN 0.663 nan 8.270 nan 0.000 0.445 9 E N -0.346 119.840 120.200 -0.024 0.000 2.017 9 E HA -0.145 4.205 4.350 -0.000 0.000 0.193 9 E C 1.809 178.397 176.600 -0.020 0.000 0.997 9 E CA 1.950 58.333 56.400 -0.028 0.000 0.804 9 E CB -0.175 29.505 29.700 -0.035 0.000 0.757 9 E HN 0.178 nan 8.360 nan 0.000 0.448 10 V N 1.778 121.684 119.914 -0.014 0.000 2.439 10 V HA -0.328 3.792 4.120 -0.000 0.000 0.253 10 V C 2.231 178.320 176.094 -0.009 0.000 1.074 10 V CA 2.101 64.397 62.300 -0.007 0.000 1.076 10 V CB -0.776 31.045 31.823 -0.003 0.000 0.664 10 V HN 0.232 nan 8.190 nan 0.000 0.461 11 K N 0.795 121.186 120.400 -0.014 0.000 1.965 11 K HA -0.141 4.179 4.320 -0.000 0.000 0.214 11 K C 2.200 178.788 176.600 -0.020 0.000 1.046 11 K CA 1.546 57.822 56.287 -0.019 0.000 0.944 11 K CB -0.662 31.823 32.500 -0.024 0.000 0.726 11 K HN 0.388 nan 8.250 nan 0.000 0.441 12 R N 1.001 121.490 120.500 -0.018 0.000 2.154 12 R HA -0.135 4.205 4.340 -0.000 0.000 0.248 12 R C 2.395 178.697 176.300 0.004 0.000 1.155 12 R CA 1.262 57.356 56.100 -0.010 0.000 0.979 12 R CB -0.784 29.512 30.300 -0.006 0.000 0.869 12 R HN 0.001 nan 8.270 nan 0.000 0.452 13 V N 0.962 120.877 119.914 0.002 0.000 2.214 13 V HA -0.319 3.801 4.120 -0.000 0.000 0.244 13 V C 2.480 178.587 176.094 0.021 0.000 1.045 13 V CA 2.109 64.417 62.300 0.012 0.000 0.993 13 V CB -1.075 30.752 31.823 0.007 0.000 0.633 13 V HN 0.472 nan 8.190 nan 0.000 0.449 14 A N 0.245 123.072 122.820 0.012 0.000 1.884 14 A HA -0.252 4.068 4.320 -0.000 0.000 0.219 14 A C 2.201 179.796 177.584 0.018 0.000 1.197 14 A CA 2.585 54.631 52.037 0.015 0.000 0.637 14 A CB -0.880 18.122 19.000 0.004 0.000 0.827 14 A HN 0.558 nan 8.150 nan 0.000 0.450 15 L N -0.847 120.370 121.223 -0.010 0.000 1.997 15 L HA -0.290 4.050 4.340 -0.000 0.000 0.216 15 L C 3.070 179.951 176.870 0.017 0.000 1.074 15 L CA 1.560 56.372 54.840 -0.045 0.000 0.763 15 L CB -1.089 40.914 42.059 -0.094 0.000 0.890 15 L HN 0.447 nan 8.230 nan 0.000 0.434 16 A N 0.512 123.369 122.820 0.060 0.000 1.873 16 A HA -0.259 4.061 4.320 -0.000 0.000 0.218 16 A C 1.982 179.665 177.584 0.166 0.000 1.193 16 A CA 2.264 54.391 52.037 0.148 0.000 0.629 16 A CB -0.712 18.365 19.000 0.129 0.000 0.826 16 A HN 0.529 nan 8.150 nan 0.000 0.447 17 D N 0.104 120.570 120.400 0.109 0.000 2.077 17 D HA -0.161 4.479 4.640 -0.000 0.000 0.193 17 D C 1.819 178.186 176.300 0.111 0.000 0.989 17 D CA 1.616 55.675 54.000 0.099 0.000 0.831 17 D CB -0.669 40.170 40.800 0.065 0.000 0.979 17 D HN 0.515 nan 8.370 nan 0.000 0.449 18 K N -0.333 120.130 120.400 0.105 0.000 2.107 18 K HA -0.219 4.101 4.320 -0.000 0.000 0.211 18 K C 1.921 178.637 176.600 0.193 0.000 1.049 18 K CA 1.416 57.780 56.287 0.128 0.000 0.927 18 K CB -0.187 32.388 32.500 0.126 0.000 0.714 18 K HN 0.187 nan 8.250 nan 0.000 0.452 19 Y N -0.673 119.609 120.300 -0.029 0.000 2.732 19 Y HA 0.025 4.575 4.550 -0.000 0.000 0.208 19 Y C 2.018 177.923 175.900 0.008 0.000 0.957 19 Y CA -0.223 57.829 58.100 -0.080 0.000 1.169 19 Y CB -0.912 37.410 38.460 -0.230 0.000 1.045 19 Y HN -0.215 nan 8.280 nan 0.000 0.467 20 F N 0.613 120.680 119.950 0.195 0.000 2.079 20 F HA -0.376 4.151 4.527 -0.000 0.000 0.296 20 F C 2.507 178.331 175.800 0.039 0.000 1.084 20 F CA 1.732 59.784 58.000 0.086 0.000 1.236 20 F CB -1.520 37.530 39.000 0.083 0.000 0.984 20 F HN 0.230 nan 8.300 nan 0.000 0.488 21 A N -1.063 121.906 122.820 0.247 0.000 2.093 21 A HA -0.220 4.100 4.320 -0.000 0.000 0.222 21 A C 2.020 179.656 177.584 0.087 0.000 1.162 21 A CA 1.966 54.081 52.037 0.131 0.000 0.655 21 A CB -0.394 18.666 19.000 0.100 0.000 0.805 21 A HN 0.372 nan 8.150 nan 0.000 0.461 22 K N -2.211 118.235 120.400 0.076 0.000 2.477 22 K HA 0.237 4.557 4.320 -0.000 0.000 0.208 22 K C 0.906 177.507 176.600 0.002 0.000 1.117 22 K CA -0.055 56.245 56.287 0.023 0.000 1.039 22 K CB 0.826 33.322 32.500 -0.007 0.000 0.937 22 K HN 0.420 nan 8.250 nan 0.000 0.570 23 R N -0.577 119.954 120.500 0.050 0.000 2.568 23 R HA 0.260 4.600 4.340 -0.000 0.000 0.254 23 R C 1.631 178.055 176.300 0.207 0.000 0.925 23 R CA 0.445 56.569 56.100 0.041 0.000 1.025 23 R CB 0.650 30.875 30.300 -0.125 0.000 1.428 23 R HN -0.009 nan 8.270 nan 0.000 0.573 24 A N 2.245 125.266 122.820 0.335 0.000 2.067 24 A HA -0.139 4.181 4.320 -0.000 0.000 0.219 24 A C 1.874 179.504 177.584 0.077 0.000 1.158 24 A CA 1.091 53.285 52.037 0.261 0.000 0.661 24 A CB -0.155 18.866 19.000 0.035 0.000 0.801 24 A HN 0.296 nan 8.150 nan 0.000 0.452 25 E N 0.823 121.061 120.200 0.062 0.000 2.219 25 E HA -0.290 4.060 4.350 -0.000 0.000 0.198 25 E C 1.893 178.505 176.600 0.021 0.000 0.998 25 E CA 1.362 57.776 56.400 0.024 0.000 0.818 25 E CB -1.159 28.551 29.700 0.015 0.000 0.741 25 E HN 0.714 nan 8.360 nan 0.000 0.477 26 L N 1.925 123.173 121.223 0.043 0.000 2.123 26 L HA -0.349 3.991 4.340 -0.000 0.000 0.217 26 L C 2.473 179.362 176.870 0.031 0.000 1.081 26 L CA 2.825 57.689 54.840 0.040 0.000 0.772 26 L CB -0.392 41.712 42.059 0.074 0.000 0.890 26 L HN 0.151 nan 8.230 nan 0.000 0.437 27 K N 0.521 120.935 120.400 0.022 0.000 1.965 27 K HA -0.171 4.149 4.320 -0.000 0.000 0.220 27 K C 2.064 178.668 176.600 0.006 0.000 1.046 27 K CA 1.508 57.801 56.287 0.010 0.000 0.974 27 K CB -1.174 31.315 32.500 -0.018 0.000 0.738 27 K HN 0.283 nan 8.250 nan 0.000 0.444 28 A N 1.276 124.093 122.820 -0.004 0.000 2.042 28 A HA -0.141 4.179 4.320 -0.000 0.000 0.222 28 A C 2.062 179.642 177.584 -0.006 0.000 1.167 28 A CA 1.753 53.787 52.037 -0.006 0.000 0.649 28 A CB -0.922 18.072 19.000 -0.010 0.000 0.809 28 A HN 0.419 nan 8.150 nan 0.000 0.457 29 I N -1.158 119.407 120.570 -0.007 0.000 2.716 29 I HA -0.082 4.088 4.170 -0.000 0.000 0.222 29 I C 2.116 178.220 176.117 -0.022 0.000 1.055 29 I CA 0.752 62.040 61.300 -0.019 0.000 1.397 29 I CB -0.604 37.382 38.000 -0.023 0.000 1.230 29 I HN 0.193 nan 8.210 nan 0.000 0.412 30 I N 0.489 121.047 120.570 -0.019 0.000 2.094 30 I HA -0.173 3.997 4.170 -0.000 0.000 0.234 30 I C 1.730 177.879 176.117 0.053 0.000 1.063 30 I CA 1.285 62.578 61.300 -0.012 0.000 1.328 30 I CB -0.855 37.144 38.000 -0.001 0.000 1.058 30 I HN 0.084 nan 8.210 nan 0.000 0.400 31 S N 1.032 116.773 115.700 0.068 0.000 3.613 31 S HA 0.063 4.533 4.470 -0.000 0.000 0.220 31 S C -0.144 174.485 174.600 0.049 0.000 1.261 31 S CA 0.305 58.551 58.200 0.076 0.000 1.143 31 S CB -1.225 62.015 63.200 0.066 0.000 1.315 31 S HN 0.427 nan 8.310 nan 0.000 0.450 32 D N -0.860 119.568 120.400 0.046 0.000 0.000 32 D HA 0.216 4.856 4.640 -0.000 0.000 0.000 32 D C -0.962 175.358 176.300 0.033 0.000 0.000 32 D CA -0.631 53.387 54.000 0.030 0.000 0.000 32 D CB 1.109 41.916 40.800 0.013 0.000 0.000 32 D HN -0.081 nan 8.370 nan 0.000 0.000 33 V N 3.105 123.032 119.914 0.023 0.000 2.381 33 V HA 0.352 4.472 4.120 -0.000 0.000 0.257 33 V C 0.140 176.242 176.094 0.012 0.000 1.057 33 V CA 0.478 62.792 62.300 0.023 0.000 1.013 33 V CB -0.575 31.259 31.823 0.017 0.000 1.069 33 V HN 0.589 nan 8.190 nan 0.000 0.484 34 N N 3.426 122.135 118.700 0.014 0.000 2.670 34 N HA 0.354 5.094 4.740 -0.000 0.000 0.375 34 N C 0.308 175.817 175.510 -0.002 0.000 0.688 34 N CA 0.036 53.083 53.050 -0.006 0.000 1.787 34 N CB 0.315 38.785 38.487 -0.030 0.000 0.939 34 N HN 0.627 nan 8.380 nan 0.000 1.817 41 W N 5.653 126.956 121.300 0.005 0.000 2.785 41 W HA 0.281 4.941 4.660 -0.000 0.000 0.333 41 W C 0.548 177.072 176.519 0.008 0.000 1.062 41 W CA -0.831 56.518 57.345 0.007 0.000 1.233 41 W CB 2.236 31.701 29.460 0.007 0.000 1.413 41 W HN 0.601 nan 8.180 nan 0.000 0.489 42 N N 2.113 120.805 118.700 -0.014 0.000 2.251 42 N HA -0.106 4.634 4.740 -0.000 0.000 0.181 42 N C 1.635 177.137 175.510 -0.013 0.000 1.019 42 N CA 1.468 54.502 53.050 -0.027 0.000 0.862 42 N CB 0.167 38.597 38.487 -0.094 0.000 0.992 42 N HN 0.515 nan 8.380 nan 0.000 0.429 43 A N 1.157 123.928 122.820 -0.082 0.000 1.940 43 A HA -0.075 4.245 4.320 -0.000 0.000 0.219 43 A C 2.326 179.966 177.584 0.093 0.000 1.176 43 A CA 1.231 53.259 52.037 -0.016 0.000 0.631 43 A CB -0.976 17.988 19.000 -0.061 0.000 0.814 43 A HN 0.218 nan 8.150 nan 0.000 0.446 44 V N 0.078 120.112 119.914 0.199 0.000 2.759 44 V HA -0.143 3.977 4.120 -0.000 0.000 0.256 44 V C 2.198 178.373 176.094 0.134 0.000 1.080 44 V CA 1.789 64.209 62.300 0.200 0.000 1.101 44 V CB -0.361 31.616 31.823 0.257 0.000 0.698 44 V HN 0.660 nan 8.190 nan 0.000 0.477 45 L N -0.902 120.388 121.223 0.113 0.000 2.478 45 L HA -0.013 4.327 4.340 -0.000 0.000 0.223 45 L C 2.119 179.033 176.870 0.073 0.000 1.140 45 L CA 1.416 56.306 54.840 0.085 0.000 0.842 45 L CB -0.387 41.711 42.059 0.065 0.000 0.953 45 L HN 0.238 nan 8.230 nan 0.000 0.452 46 K N -0.510 119.931 120.400 0.067 0.000 2.334 46 K HA 0.025 4.345 4.320 -0.000 0.000 0.195 46 K C 1.802 178.443 176.600 0.068 0.000 1.045 46 K CA 0.544 56.865 56.287 0.056 0.000 1.004 46 K CB 0.049 32.571 32.500 0.037 0.000 0.837 46 K HN 0.186 nan 8.250 nan 0.000 0.510 47 L N 2.488 123.759 121.223 0.080 0.000 2.042 47 L HA -0.236 4.104 4.340 -0.000 0.000 0.210 47 L C 1.967 178.893 176.870 0.094 0.000 1.076 47 L CA 1.892 56.781 54.840 0.080 0.000 0.749 47 L CB -0.497 41.613 42.059 0.084 0.000 0.893 47 L HN 0.135 nan 8.230 nan 0.000 0.432 48 Q N -0.777 119.100 119.800 0.129 0.000 2.458 48 Q HA -0.121 4.219 4.340 -0.000 0.000 0.215 48 Q C 0.553 176.646 176.000 0.155 0.000 0.989 48 Q CA 1.448 57.368 55.803 0.194 0.000 0.895 48 Q CB -2.249 26.644 28.738 0.259 0.000 0.934 48 Q HN 0.472 nan 8.270 nan 0.000 0.475 49 T N 1.053 115.667 114.554 0.101 0.000 2.978 49 T HA 0.406 4.756 4.350 -0.000 0.000 0.278 49 T C 0.313 175.040 174.700 0.046 0.000 0.945 49 T CA 0.075 62.218 62.100 0.072 0.000 1.070 49 T CB 0.197 69.097 68.868 0.054 0.000 0.948 49 T HN 0.381 nan 8.240 nan 0.000 0.617 50 L N 3.829 125.067 121.223 0.025 0.000 1.457 50 L HA 0.200 4.540 4.340 -0.000 0.000 0.147 50 L C -1.105 175.714 176.870 -0.085 0.000 1.318 50 L CA 0.078 54.914 54.840 -0.007 0.000 1.241 50 L CB -0.495 41.587 42.059 0.039 0.000 2.558 50 L HN 0.332 nan 8.230 nan 0.000 0.487 51 P HA 0.063 nan 4.420 nan 0.000 0.214 51 P C 0.936 178.156 177.300 -0.135 0.000 1.163 51 P CA 1.341 64.269 63.100 -0.287 0.000 0.881 51 P CB 0.381 31.761 31.700 -0.533 0.000 0.775 52 R N 0.128 120.629 120.500 0.001 0.000 1.619 52 R HA -0.209 4.131 4.340 -0.000 0.000 0.059 52 R C 1.135 177.497 176.300 0.104 0.000 0.951 52 R CA 2.530 58.683 56.100 0.088 0.000 1.904 52 R CB -2.613 27.704 30.300 0.028 0.000 0.286 52 R HN 0.105 nan 8.270 nan 0.000 0.719 53 D N 0.175 120.590 120.400 0.024 0.000 2.407 53 D HA -0.010 4.630 4.640 -0.000 0.000 0.234 53 D C 0.898 177.226 176.300 0.047 0.000 1.029 53 D CA 1.249 55.263 54.000 0.024 0.000 0.937 53 D CB -0.094 40.695 40.800 -0.018 0.000 0.882 53 D HN 0.381 nan 8.370 nan 0.000 0.531 54 S N -0.665 115.084 115.700 0.081 0.000 2.575 54 S HA 0.027 4.497 4.470 -0.000 0.000 0.215 54 S C 0.802 175.706 174.600 0.507 0.000 0.966 54 S CA -0.335 57.950 58.200 0.143 0.000 0.911 54 S CB 0.240 63.345 63.200 -0.159 0.000 0.780 54 S HN -0.060 nan 8.310 nan 0.000 0.514 55 S N 3.401 119.369 115.700 0.447 0.000 2.572 55 S HA 0.202 4.672 4.470 -0.000 0.000 0.279 55 S C -1.324 173.342 174.600 0.109 0.000 1.341 55 S CA -0.881 57.462 58.200 0.238 0.000 1.043 55 S CB 1.160 64.424 63.200 0.107 0.000 0.887 55 S HN 0.445 nan 8.310 nan 0.000 0.516 56 P HA -0.011 nan 4.420 nan 0.000 0.220 56 P C 0.198 177.495 177.300 -0.005 0.000 1.152 56 P CA 0.679 63.786 63.100 0.012 0.000 0.812 56 P CB -0.024 31.665 31.700 -0.017 0.000 0.792 57 S N 0.258 115.947 115.700 -0.019 0.000 3.033 57 S HA 0.206 4.676 4.470 -0.000 0.000 0.258 57 S C 1.248 175.840 174.600 -0.012 0.000 1.207 57 S CA -0.079 58.108 58.200 -0.020 0.000 1.248 57 S CB -0.546 62.638 63.200 -0.027 0.000 0.932 57 S HN 0.191 nan 8.310 nan 0.000 0.472 58 R N -0.046 120.449 120.500 -0.007 0.000 2.507 58 R HA 0.178 4.518 4.340 -0.000 0.000 0.230 58 R C -0.048 176.236 176.300 -0.027 0.000 0.897 58 R CA 0.040 56.135 56.100 -0.008 0.000 1.006 58 R CB 0.412 30.720 30.300 0.014 0.000 1.341 58 R HN 0.356 nan 8.270 nan 0.000 0.604 59 Q N 0.872 120.650 119.800 -0.035 0.000 2.354 59 Q HA 0.083 4.423 4.340 -0.000 0.000 0.244 59 Q C 0.217 176.158 176.000 -0.099 0.000 0.969 59 Q CA 0.314 56.080 55.803 -0.061 0.000 0.885 59 Q CB 0.864 29.567 28.738 -0.059 0.000 1.241 59 Q HN 0.172 nan 8.270 nan 0.000 0.461 60 R N 1.228 121.650 120.500 -0.129 0.000 2.700 60 R HA 0.270 4.610 4.340 -0.000 0.000 0.399 60 R C -0.240 175.888 176.300 -0.286 0.000 1.115 60 R CA -0.070 55.923 56.100 -0.178 0.000 1.058 60 R CB -0.200 30.014 30.300 -0.144 0.000 1.389 60 R HN 0.701 nan 8.270 nan 0.000 0.582 61 N N 1.485 119.974 118.700 -0.353 0.000 3.286 61 N HA -0.391 4.349 4.740 -0.000 0.000 0.184 61 N C -0.892 174.411 175.510 -0.345 0.000 0.209 61 N CA 2.690 55.395 53.050 -0.575 0.000 2.241 61 N CB -0.853 36.702 38.487 -1.554 0.000 1.241 61 N HN 0.519 nan 8.380 nan 0.000 0.403 62 R N -1.810 118.497 120.500 -0.321 0.000 0.993 62 R HA -0.166 4.174 4.340 -0.000 0.000 0.431 62 R C -0.540 175.850 176.300 0.150 0.000 1.365 62 R CA 0.471 56.536 56.100 -0.057 0.000 1.251 62 R CB -1.412 28.861 30.300 -0.045 0.000 3.538 62 R HN 0.711 nan 8.270 nan 0.000 0.512 63 C N 3.019 122.438 119.300 0.199 0.000 2.590 63 C HA 0.057 4.517 4.460 -0.000 0.000 0.411 63 C C 2.193 177.283 174.990 0.166 0.000 1.420 63 C CA 0.220 59.376 59.018 0.230 0.000 1.643 63 C CB 0.181 28.005 27.740 0.140 0.000 2.528 63 C HN 0.867 nan 8.230 nan 0.000 0.606 64 R N 3.131 123.743 120.500 0.186 0.000 2.097 64 R HA -0.162 4.178 4.340 -0.000 0.000 0.236 64 R C 2.210 178.557 176.300 0.079 0.000 1.135 64 R CA 2.709 58.885 56.100 0.127 0.000 0.934 64 R CB -0.587 29.783 30.300 0.117 0.000 0.846 64 R HN 0.927 nan 8.270 nan 0.000 0.431 65 Q N -0.853 118.986 119.800 0.065 0.000 1.975 65 Q HA -0.143 4.197 4.340 -0.000 0.000 0.205 65 Q C 1.661 177.686 176.000 0.041 0.000 0.990 65 Q CA 2.760 58.588 55.803 0.043 0.000 0.845 65 Q CB -0.253 28.503 28.738 0.030 0.000 0.913 65 Q HN 0.665 nan 8.270 nan 0.000 0.420 66 T N -4.879 109.703 114.554 0.047 0.000 3.178 66 T HA 0.469 4.819 4.350 -0.000 0.000 0.184 66 T C 1.075 175.802 174.700 0.045 0.000 0.752 66 T CA 0.205 62.329 62.100 0.040 0.000 2.066 66 T CB -0.029 68.862 68.868 0.038 0.000 2.261 66 T HN 0.313 nan 8.240 nan 0.000 0.422 67 G N 0.079 108.909 108.800 0.050 0.000 4.791 67 G HA2 0.165 4.125 3.960 -0.000 0.000 0.219 67 G HA3 0.165 4.125 3.960 -0.000 0.000 0.219 67 G C -0.168 174.750 174.900 0.030 0.000 0.699 67 G CA -0.810 44.313 45.100 0.039 0.000 1.017 67 G HN 0.452 nan 8.290 nan 0.000 0.670 68 R N 1.674 122.209 120.500 0.060 0.000 2.483 68 R HA 0.121 4.461 4.340 -0.000 0.000 0.329 68 R C -1.079 175.236 176.300 0.024 0.000 0.961 68 R CA -0.713 55.420 56.100 0.055 0.000 1.041 68 R CB 1.139 31.501 30.300 0.102 0.000 0.930 68 R HN 0.145 nan 8.270 nan 0.000 0.413 69 P HA -0.162 nan 4.420 nan 0.000 0.222 69 P C 0.166 177.334 177.300 -0.219 0.000 1.147 69 P CA 1.405 64.377 63.100 -0.213 0.000 0.790 69 P CB 0.300 31.806 31.700 -0.324 0.000 0.780 70 H N 0.487 119.588 119.070 0.052 0.000 3.372 70 H HA 0.219 4.775 4.556 -0.000 0.000 0.263 70 H C 1.131 176.538 175.328 0.133 0.000 1.418 70 H CA 0.573 56.663 56.048 0.070 0.000 1.956 70 H CB -1.158 28.635 29.762 0.052 0.000 1.572 70 H HN -0.027 nan 8.280 nan 0.000 0.571 71 G N 1.289 110.259 108.800 0.283 0.000 2.689 71 G HA2 -0.025 3.935 3.960 -0.000 0.000 0.298 71 G HA3 -0.025 3.935 3.960 -0.000 0.000 0.298 71 G C -0.615 174.440 174.900 0.258 0.000 0.527 71 G CA 0.630 45.853 45.100 0.205 0.000 1.247 71 G HN 0.218 nan 8.290 nan 0.000 0.232 72 F N 2.140 122.140 119.950 0.084 0.000 2.603 72 F HA 0.743 5.270 4.527 -0.000 0.000 0.317 72 F C -0.590 175.265 175.800 0.091 0.000 1.066 72 F CA -1.428 56.618 58.000 0.078 0.000 0.941 72 F CB 1.798 40.834 39.000 0.061 0.000 1.291 72 F HN 0.156 nan 8.300 nan 0.000 0.472 73 L N 5.943 126.694 121.223 -0.787 0.000 2.518 73 L HA 0.418 4.758 4.340 -0.000 0.000 0.262 73 L C 0.775 177.251 176.870 -0.657 0.000 0.982 73 L CA -0.681 53.911 54.840 -0.413 0.000 0.873 73 L CB 1.879 43.912 42.059 -0.043 0.000 1.198 73 L HN 0.750 nan 8.230 nan 0.000 0.427 74 R N 0.974 121.315 120.500 -0.266 0.000 2.113 74 R HA -0.270 4.070 4.340 -0.000 0.000 0.244 74 R C 1.785 177.977 176.300 -0.180 0.000 1.142 74 R CA 1.931 58.000 56.100 -0.051 0.000 0.953 74 R CB -0.102 30.245 30.300 0.079 0.000 0.860 74 R HN 0.407 nan 8.270 nan 0.000 0.438 75 K N 0.652 120.875 120.400 -0.295 0.000 1.988 75 K HA -0.183 4.137 4.320 -0.000 0.000 0.221 75 K C 1.804 178.106 176.600 -0.497 0.000 1.053 75 K CA 2.094 58.084 56.287 -0.494 0.000 0.959 75 K CB -0.444 31.530 32.500 -0.877 0.000 0.728 75 K HN 0.112 nan 8.250 nan 0.000 0.447 76 F N -1.250 118.611 119.950 -0.149 0.000 2.293 76 F HA 0.191 4.718 4.527 -0.000 0.000 0.297 76 F C 1.710 177.413 175.800 -0.162 0.000 1.089 76 F CA 0.657 58.577 58.000 -0.134 0.000 1.377 76 F CB -0.166 38.756 39.000 -0.130 0.000 1.051 76 F HN 0.383 nan 8.300 nan 0.000 0.511 77 G N 0.618 109.309 108.800 -0.180 0.000 2.136 77 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.242 77 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.242 77 G C -0.293 174.528 174.900 -0.132 0.000 0.989 77 G CA -0.068 44.902 45.100 -0.217 0.000 0.682 77 G HN 0.193 nan 8.290 nan 0.000 0.522 78 L N 0.518 121.623 121.223 -0.196 0.000 2.256 78 L HA 0.821 5.161 4.340 -0.000 0.000 0.261 78 L C 1.178 178.014 176.870 -0.057 0.000 1.022 78 L CA -0.152 54.664 54.840 -0.040 0.000 0.828 78 L CB 1.586 43.637 42.059 -0.012 0.000 1.374 78 L HN 0.374 nan 8.230 nan 0.000 0.436 79 S N -0.411 115.318 115.700 0.049 0.000 2.608 79 S HA 0.217 4.687 4.470 -0.000 0.000 0.261 79 S C 1.074 175.685 174.600 0.019 0.000 1.314 79 S CA -0.160 58.086 58.200 0.078 0.000 0.992 79 S CB 0.419 63.674 63.200 0.093 0.000 0.935 79 S HN 0.694 nan 8.310 nan 0.000 0.564 80 R N 0.010 120.534 120.500 0.039 0.000 2.159 80 R HA -0.068 4.272 4.340 -0.000 0.000 0.237 80 R C 1.493 177.785 176.300 -0.013 0.000 1.131 80 R CA 1.651 57.759 56.100 0.013 0.000 0.982 80 R CB -0.807 29.515 30.300 0.036 0.000 0.868 80 R HN 0.726 nan 8.270 nan 0.000 0.453 81 I N 0.823 121.391 120.570 -0.002 0.000 2.385 81 I HA -0.101 4.069 4.170 -0.000 0.000 0.244 81 I C 1.884 177.981 176.117 -0.033 0.000 1.089 81 I CA 0.624 61.917 61.300 -0.013 0.000 1.410 81 I CB -0.202 37.800 38.000 0.004 0.000 1.117 81 I HN -0.037 nan 8.210 nan 0.000 0.429 82 K N 1.001 121.386 120.400 -0.026 0.000 2.103 82 K HA -0.100 4.220 4.320 -0.000 0.000 0.207 82 K C 2.128 178.675 176.600 -0.088 0.000 1.048 82 K CA 1.096 57.360 56.287 -0.039 0.000 0.930 82 K CB -0.879 31.613 32.500 -0.015 0.000 0.716 82 K HN 0.211 nan 8.250 nan 0.000 0.444 83 V N 1.688 121.523 119.914 -0.131 0.000 2.223 83 V HA -0.254 3.866 4.120 -0.000 0.000 0.244 83 V C 2.725 178.676 176.094 -0.238 0.000 1.045 83 V CA 2.113 64.253 62.300 -0.267 0.000 1.000 83 V CB -0.567 31.049 31.823 -0.346 0.000 0.635 83 V HN 0.369 nan 8.190 nan 0.000 0.445 84 R N 0.262 120.664 120.500 -0.165 0.000 2.115 84 R HA -0.290 4.050 4.340 -0.000 0.000 0.239 84 R C 2.361 178.604 176.300 -0.095 0.000 1.133 84 R CA 2.575 58.603 56.100 -0.119 0.000 0.935 84 R CB -0.587 29.670 30.300 -0.072 0.000 0.853 84 R HN 0.713 nan 8.270 nan 0.000 0.433 85 E N -0.111 120.045 120.200 -0.074 0.000 2.026 85 E HA -0.264 4.086 4.350 -0.000 0.000 0.206 85 E C 1.852 178.416 176.600 -0.060 0.000 1.028 85 E CA 1.818 58.186 56.400 -0.054 0.000 0.845 85 E CB -0.317 29.359 29.700 -0.040 0.000 0.772 85 E HN 0.527 nan 8.360 nan 0.000 0.462 86 A N 0.902 123.679 122.820 -0.071 0.000 1.978 86 A HA -0.094 4.226 4.320 -0.000 0.000 0.220 86 A C 2.335 179.871 177.584 -0.079 0.000 1.170 86 A CA 1.879 53.877 52.037 -0.066 0.000 0.636 86 A CB -0.726 18.235 19.000 -0.066 0.000 0.810 86 A HN 0.467 nan 8.150 nan 0.000 0.448 87 A N -1.354 121.395 122.820 -0.119 0.000 2.125 87 A HA -0.039 4.281 4.320 -0.000 0.000 0.219 87 A C 2.065 179.606 177.584 -0.071 0.000 1.156 87 A CA 1.633 53.596 52.037 -0.123 0.000 0.671 87 A CB -0.386 18.503 19.000 -0.185 0.000 0.794 87 A HN 0.447 nan 8.150 nan 0.000 0.459 88 M N -0.564 119.002 119.600 -0.057 0.000 2.216 88 M HA 0.017 4.497 4.480 -0.000 0.000 0.264 88 M C 1.738 178.022 176.300 -0.027 0.000 1.080 88 M CA 1.118 56.396 55.300 -0.037 0.000 1.153 88 M CB -0.911 31.670 32.600 -0.032 0.000 1.356 88 M HN 0.387 nan 8.290 nan 0.000 0.432 89 R N 0.623 121.107 120.500 -0.027 0.000 2.343 89 R HA 0.157 4.497 4.340 -0.000 0.000 0.202 89 R C 0.827 177.118 176.300 -0.016 0.000 1.023 89 R CA 0.502 56.591 56.100 -0.018 0.000 1.084 89 R CB -0.798 29.492 30.300 -0.017 0.000 0.956 89 R HN 0.585 nan 8.270 nan 0.000 0.478 90 G N 1.822 110.610 108.800 -0.019 0.000 2.295 90 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.287 90 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.287 90 G C 0.363 175.257 174.900 -0.010 0.000 1.055 90 G CA 0.206 45.298 45.100 -0.013 0.000 0.922 90 G HN 0.511 nan 8.290 nan 0.000 0.503 91 E N -0.997 119.191 120.200 -0.019 0.000 2.474 91 E HA 0.182 4.532 4.350 -0.000 0.000 0.194 91 E C 0.980 177.577 176.600 -0.005 0.000 1.041 91 E CA 0.321 56.714 56.400 -0.012 0.000 0.874 91 E CB 0.655 30.343 29.700 -0.019 0.000 0.914 91 E HN 0.691 nan 8.360 nan 0.000 0.498 92 I N 3.472 124.035 120.570 -0.011 0.000 2.418 92 I HA 0.240 4.410 4.170 -0.000 0.000 0.287 92 I C -2.279 173.862 176.117 0.040 0.000 1.008 92 I CA -2.437 58.874 61.300 0.018 0.000 1.104 92 I CB 1.752 39.725 38.000 -0.046 0.000 1.264 92 I HN -0.221 nan 8.210 nan 0.000 0.438 93 P HA 0.121 nan 4.420 nan 0.000 0.271 93 P C 0.844 178.184 177.300 0.066 0.000 1.218 93 P CA 0.293 63.424 63.100 0.052 0.000 0.780 93 P CB 1.205 32.932 31.700 0.045 0.000 0.901 94 G N 1.197 110.024 108.800 0.045 0.000 2.284 94 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.268 94 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.268 94 G C -0.019 174.916 174.900 0.059 0.000 0.980 94 G CA 0.498 45.626 45.100 0.045 0.000 0.631 94 G HN 0.610 nan 8.290 nan 0.000 0.548 95 L N 1.034 122.301 121.223 0.073 0.000 2.276 95 L HA 0.743 5.083 4.340 -0.000 0.000 0.286 95 L C 0.219 177.107 176.870 0.029 0.000 1.061 95 L CA 0.007 54.890 54.840 0.072 0.000 0.807 95 L CB 0.865 42.971 42.059 0.079 0.000 1.177 95 L HN 0.555 nan 8.230 nan 0.000 0.429 96 K N 2.840 123.260 120.400 0.034 0.000 2.578 96 K HA 0.475 4.795 4.320 -0.000 0.000 0.287 96 K C -1.213 175.410 176.600 0.039 0.000 1.010 96 K CA -1.099 55.203 56.287 0.025 0.000 0.889 96 K CB 0.846 33.362 32.500 0.027 0.000 1.514 96 K HN 0.071 nan 8.250 nan 0.000 0.424 97 K N 1.354 121.774 120.400 0.032 0.000 2.366 97 K HA 0.050 4.370 4.320 -0.000 0.000 0.272 97 K C 0.062 176.711 176.600 0.082 0.000 1.151 97 K CA 0.462 56.776 56.287 0.045 0.000 1.173 97 K CB -0.206 32.310 32.500 0.027 0.000 0.853 97 K HN 0.691 nan 8.250 nan 0.000 0.473 98 A N 2.844 125.739 122.820 0.126 0.000 2.386 98 A HA 0.454 4.774 4.320 -0.000 0.000 0.248 98 A C 0.252 177.996 177.584 0.267 0.000 1.082 98 A CA -0.086 52.086 52.037 0.224 0.000 0.789 98 A CB 0.330 19.508 19.000 0.297 0.000 1.025 98 A HN 0.803 nan 8.150 nan 0.000 0.490 99 S N -0.428 115.518 115.700 0.410 0.000 2.586 99 S HA 0.711 5.181 4.470 -0.000 0.000 0.277 99 S C -0.965 173.930 174.600 0.492 0.000 1.131 99 S CA -0.140 58.211 58.200 0.251 0.000 0.848 99 S CB 0.103 63.345 63.200 0.069 0.000 1.091 99 S HN 2.282 nan 8.310 nan 0.000 0.453 100 W N 0.000 121.302 121.300 0.003 0.000 2.388 100 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 100 W CA 0.000 57.347 57.345 0.003 0.000 1.226 100 W CB 0.000 29.462 29.460 0.004 0.000 1.126 100 W HN 0.000 nan 8.180 nan 0.000 0.535