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 1z7u_1_B DATA FIRST_RESID -2 DATA SEQUENCE SNAXTTDKQT SINLALSTIN GKWKLSLXDE LFQGTKRNGE LXRALDGITQ DATA SEQUENCE RVLTDRLREX EKDGLVHRES FNELPPRVEY TLTPEGYALY DALSSLCHWG DATA SEQUENCE ETFAQKKARL 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 -2 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.599 174.600 -0.002 0.000 1.055 -2 S CA 0.000 58.201 58.200 0.002 0.000 1.107 -2 S CB 0.000 63.202 63.200 0.004 0.000 0.593 -1 N N 1.608 120.305 118.700 -0.005 0.000 2.714 -1 N HA -0.156 4.584 4.740 -0.000 0.000 0.250 -1 N C 0.509 176.016 175.510 -0.006 0.000 1.117 -1 N CA 0.969 54.014 53.050 -0.008 0.000 0.719 -1 N CB -1.632 36.850 38.487 -0.010 0.000 1.081 -1 N HN 1.069 nan 8.380 nan 0.000 0.557 3 T N 3.639 118.189 114.554 -0.005 0.000 2.799 3 T HA 0.558 4.908 4.350 -0.000 0.000 0.286 3 T C -0.788 173.907 174.700 -0.009 0.000 0.973 3 T CA -0.274 61.822 62.100 -0.006 0.000 1.035 3 T CB 1.376 70.240 68.868 -0.005 0.000 0.932 3 T HN 0.514 nan 8.240 nan 0.000 0.469 4 D N 2.282 122.676 120.400 -0.009 0.000 2.347 4 D HA 0.207 4.847 4.640 -0.000 0.000 0.235 4 D C 1.145 177.436 176.300 -0.015 0.000 1.149 4 D CA -0.593 53.399 54.000 -0.013 0.000 0.850 4 D CB 1.003 41.796 40.800 -0.012 0.000 1.061 4 D HN 0.365 nan 8.370 nan 0.000 0.487 5 K N 2.891 123.279 120.400 -0.019 0.000 2.063 5 K HA -0.277 4.043 4.320 -0.000 0.000 0.208 5 K C 1.727 178.311 176.600 -0.027 0.000 1.048 5 K CA 1.280 57.553 56.287 -0.023 0.000 0.928 5 K CB 0.067 32.549 32.500 -0.029 0.000 0.713 5 K HN 0.675 nan 8.250 nan 0.000 0.442 6 Q N -0.107 119.676 119.800 -0.028 0.000 2.030 6 Q HA -0.169 4.171 4.340 -0.000 0.000 0.204 6 Q C 1.712 177.698 176.000 -0.024 0.000 0.986 6 Q CA 2.560 58.345 55.803 -0.030 0.000 0.843 6 Q CB -0.105 28.616 28.738 -0.028 0.000 0.904 6 Q HN 0.356 nan 8.270 nan 0.000 0.420 7 T N 0.206 114.749 114.554 -0.019 0.000 2.746 7 T HA -0.119 4.231 4.350 -0.000 0.000 0.267 7 T C 2.025 176.717 174.700 -0.013 0.000 1.039 7 T CA 1.425 63.516 62.100 -0.014 0.000 1.142 7 T CB -0.241 68.621 68.868 -0.011 0.000 0.866 7 T HN 0.257 nan 8.240 nan 0.000 0.444 8 S N 1.181 116.873 115.700 -0.013 0.000 2.368 8 S HA 0.034 4.503 4.470 -0.000 0.000 0.224 8 S C 2.062 176.654 174.600 -0.013 0.000 1.029 8 S CA 0.799 58.992 58.200 -0.010 0.000 0.988 8 S CB -0.402 62.792 63.200 -0.009 0.000 0.838 8 S HN 0.417 nan 8.310 nan 0.000 0.462 9 I N 2.224 122.781 120.570 -0.020 0.000 2.179 9 I HA -0.193 3.976 4.170 -0.000 0.000 0.242 9 I C 2.106 178.210 176.117 -0.023 0.000 1.088 9 I CA 0.917 62.201 61.300 -0.026 0.000 1.357 9 I CB -0.460 37.516 38.000 -0.040 0.000 1.051 9 I HN 0.210 nan 8.210 nan 0.000 0.409 10 N N 0.804 119.490 118.700 -0.022 0.000 2.149 10 N HA -0.162 4.578 4.740 -0.000 0.000 0.188 10 N C 1.914 177.417 175.510 -0.012 0.000 1.019 10 N CA 1.118 54.157 53.050 -0.019 0.000 0.857 10 N CB -0.379 38.097 38.487 -0.018 0.000 0.997 10 N HN 0.323 nan 8.380 nan 0.000 0.426 11 L N 0.610 121.828 121.223 -0.008 0.000 2.017 11 L HA -0.114 4.226 4.340 -0.000 0.000 0.208 11 L C 2.104 178.975 176.870 0.001 0.000 1.073 11 L CA 1.261 56.100 54.840 -0.002 0.000 0.745 11 L CB -0.494 41.565 42.059 -0.000 0.000 0.894 11 L HN 0.111 nan 8.230 nan 0.000 0.432 12 A N 0.120 122.940 122.820 0.000 0.000 1.883 12 A HA -0.228 4.092 4.320 -0.000 0.000 0.217 12 A C 2.135 179.720 177.584 0.002 0.000 1.186 12 A CA 1.599 53.639 52.037 0.005 0.000 0.624 12 A CB -0.791 18.211 19.000 0.004 0.000 0.822 12 A HN 0.466 nan 8.150 nan 0.000 0.444 13 L N 0.539 121.758 121.223 -0.006 0.000 2.131 13 L HA -0.192 4.148 4.340 -0.000 0.000 0.210 13 L C 2.978 179.845 176.870 -0.005 0.000 1.092 13 L CA 1.528 56.362 54.840 -0.010 0.000 0.759 13 L CB -0.521 41.527 42.059 -0.019 0.000 0.903 13 L HN 0.636 nan 8.230 nan 0.000 0.435 14 S N -0.946 114.752 115.700 -0.003 0.000 2.419 14 S HA -0.195 4.274 4.470 -0.000 0.000 0.233 14 S C 2.060 176.664 174.600 0.006 0.000 1.016 14 S CA 1.463 59.663 58.200 -0.000 0.000 0.974 14 S CB -0.844 62.356 63.200 -0.000 0.000 0.786 14 S HN 0.593 nan 8.310 nan 0.000 0.492 15 T N 0.543 115.103 114.554 0.010 0.000 2.995 15 T HA 0.065 4.415 4.350 -0.000 0.000 0.269 15 T C 1.451 176.164 174.700 0.021 0.000 1.091 15 T CA 0.919 63.029 62.100 0.017 0.000 1.128 15 T CB -0.700 68.180 68.868 0.022 0.000 0.891 15 T HN 0.700 nan 8.240 nan 0.000 0.492 16 I N -2.192 118.389 120.570 0.017 0.000 4.154 16 I HA 0.457 4.627 4.170 -0.000 0.000 0.334 16 I C 1.439 177.562 176.117 0.010 0.000 1.371 16 I CA -0.731 60.582 61.300 0.021 0.000 1.110 16 I CB -0.687 37.328 38.000 0.025 0.000 1.085 16 I HN 0.008 nan 8.210 nan 0.000 0.398 17 N N 1.909 120.610 118.700 0.002 0.000 2.244 17 N HA -0.016 4.724 4.740 -0.000 0.000 0.183 17 N C 1.277 176.781 175.510 -0.011 0.000 1.016 17 N CA 0.576 53.621 53.050 -0.010 0.000 0.866 17 N CB -0.038 38.443 38.487 -0.011 0.000 0.980 17 N HN 0.562 nan 8.380 nan 0.000 0.430 18 G N 1.859 110.663 108.800 0.006 0.000 2.265 18 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.240 18 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.240 18 G C -0.030 174.878 174.900 0.013 0.000 1.270 18 G CA -0.145 44.965 45.100 0.017 0.000 0.901 18 G HN 0.149 nan 8.290 nan 0.000 0.507 19 K N 1.893 122.283 120.400 -0.017 0.000 2.550 19 K HA -0.063 4.257 4.320 -0.000 0.000 0.280 19 K C 0.342 176.955 176.600 0.022 0.000 0.987 19 K CA 0.773 56.986 56.287 -0.125 0.000 1.048 19 K CB -0.118 32.269 32.500 -0.188 0.000 0.879 19 K HN 0.769 nan 8.250 nan 0.000 0.491 20 W N 0.633 121.929 121.300 -0.007 0.000 0.884 20 W HA -0.405 4.255 4.660 -0.000 0.000 0.223 20 W C 1.272 177.787 176.519 -0.007 0.000 0.938 20 W CA 1.340 58.680 57.345 -0.009 0.000 0.355 20 W CB -1.254 28.195 29.460 -0.017 0.000 1.935 20 W HN 0.668 nan 8.180 nan 0.000 1.232 21 K N 0.632 121.137 120.400 0.175 0.000 2.063 21 K HA -0.100 4.220 4.320 -0.000 0.000 0.208 21 K C 1.762 178.419 176.600 0.096 0.000 1.048 21 K CA 1.605 57.960 56.287 0.114 0.000 0.928 21 K CB -0.545 31.998 32.500 0.073 0.000 0.713 21 K HN 0.252 nan 8.250 nan 0.000 0.442 22 L N 0.788 122.053 121.223 0.071 0.000 2.046 22 L HA -0.212 4.128 4.340 -0.000 0.000 0.208 22 L C 2.386 179.315 176.870 0.098 0.000 1.077 22 L CA 1.208 56.086 54.840 0.064 0.000 0.747 22 L CB -0.287 41.784 42.059 0.020 0.000 0.896 22 L HN 0.168 nan 8.230 nan 0.000 0.432 23 S N -0.475 115.296 115.700 0.118 0.000 2.368 23 S HA -0.078 4.392 4.470 -0.000 0.000 0.225 23 S C 1.017 175.708 174.600 0.151 0.000 1.030 23 S CA 0.358 58.650 58.200 0.153 0.000 0.999 23 S CB -0.114 63.223 63.200 0.228 0.000 0.844 23 S HN 0.051 nan 8.310 nan 0.000 0.459 27 E N 0.877 121.159 120.200 0.137 0.000 2.150 27 E HA 0.036 4.386 4.350 -0.000 0.000 0.193 27 E C 2.116 178.777 176.600 0.101 0.000 0.985 27 E CA 0.562 57.027 56.400 0.108 0.000 0.814 27 E CB 0.205 29.951 29.700 0.076 0.000 0.752 27 E HN 0.396 nan 8.360 nan 0.000 0.466 28 L N -0.304 120.970 121.223 0.086 0.000 2.418 28 L HA 0.018 4.358 4.340 -0.000 0.000 0.218 28 L C 2.185 179.068 176.870 0.021 0.000 1.125 28 L CA -0.020 54.847 54.840 0.046 0.000 0.835 28 L CB -0.300 41.763 42.059 0.007 0.000 0.953 28 L HN 0.021 nan 8.230 nan 0.000 0.454 29 F N 1.258 121.147 119.950 -0.103 0.000 2.065 29 F HA -0.317 4.210 4.527 -0.000 0.000 0.298 29 F C 2.668 178.506 175.800 0.063 0.000 1.112 29 F CA 1.739 59.661 58.000 -0.130 0.000 1.212 29 F CB 0.030 38.832 39.000 -0.331 0.000 0.975 29 F HN 0.065 nan 8.300 nan 0.000 0.476 30 Q N 0.717 120.562 119.800 0.074 0.000 2.291 30 Q HA 0.157 4.497 4.340 -0.000 0.000 0.205 30 Q C 1.173 177.152 176.000 -0.036 0.000 0.970 30 Q CA 1.056 56.856 55.803 -0.007 0.000 0.876 30 Q CB -0.429 28.368 28.738 0.099 0.000 0.935 30 Q HN 0.680 nan 8.270 nan 0.000 0.455 31 G N -0.895 107.908 108.800 0.005 0.000 2.334 31 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.249 31 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.249 31 G C -0.990 173.942 174.900 0.053 0.000 1.327 31 G CA -0.337 44.779 45.100 0.027 0.000 0.979 31 G HN -0.055 nan 8.290 nan 0.000 0.471 32 T N 1.580 116.170 114.554 0.060 0.000 2.902 32 T HA 0.466 4.816 4.350 -0.000 0.000 0.301 32 T C -0.357 174.388 174.700 0.075 0.000 1.012 32 T CA 0.479 62.627 62.100 0.080 0.000 1.151 32 T CB -0.064 68.853 68.868 0.082 0.000 0.946 32 T HN 0.457 nan 8.240 nan 0.000 0.542 33 K N 4.572 125.040 120.400 0.113 0.000 2.427 33 K HA 0.420 4.740 4.320 -0.000 0.000 0.252 33 K C -0.152 176.546 176.600 0.162 0.000 0.931 33 K CA -0.758 55.599 56.287 0.116 0.000 0.793 33 K CB 2.209 34.776 32.500 0.113 0.000 1.211 33 K HN 0.626 nan 8.250 nan 0.000 0.426 34 R N 1.006 121.572 120.500 0.109 0.000 2.528 34 R HA 0.181 4.521 4.340 -0.000 0.000 0.271 34 R C 1.488 177.878 176.300 0.149 0.000 1.056 34 R CA -0.503 55.667 56.100 0.117 0.000 1.117 34 R CB 0.638 30.963 30.300 0.042 0.000 1.085 34 R HN 0.625 nan 8.270 nan 0.000 0.530 35 N N 1.253 120.060 118.700 0.178 0.000 2.094 35 N HA -0.171 4.569 4.740 -0.000 0.000 0.191 35 N C 1.518 177.047 175.510 0.032 0.000 1.023 35 N CA 2.035 55.157 53.050 0.121 0.000 0.857 35 N CB -0.159 38.409 38.487 0.135 0.000 1.013 35 N HN 0.745 nan 8.380 nan 0.000 0.426 36 G N 0.682 109.498 108.800 0.027 0.000 2.418 36 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.217 36 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.217 36 G C 1.467 176.366 174.900 -0.001 0.000 1.158 36 G CA 0.686 45.788 45.100 0.003 0.000 0.771 36 G HN 0.498 nan 8.290 nan 0.000 0.545 37 E N 0.101 120.309 120.200 0.012 0.000 2.058 37 E HA -0.041 4.308 4.350 -0.000 0.000 0.194 37 E C 1.232 177.834 176.600 0.003 0.000 0.997 37 E CA 0.137 56.545 56.400 0.013 0.000 0.801 37 E CB -0.208 29.508 29.700 0.026 0.000 0.746 37 E HN 0.342 nan 8.360 nan 0.000 0.450 41 A N 0.698 123.514 122.820 -0.007 0.000 2.072 41 A HA 0.294 4.614 4.320 -0.000 0.000 0.216 41 A C 0.539 178.144 177.584 0.036 0.000 1.156 41 A CA 0.571 52.619 52.037 0.019 0.000 0.701 41 A CB 0.140 19.157 19.000 0.028 0.000 0.816 41 A HN 0.070 nan 8.150 nan 0.000 0.458 42 L N 1.855 123.075 121.223 -0.005 0.000 2.335 42 L HA 0.292 4.631 4.340 -0.000 0.000 0.268 42 L C -1.412 175.438 176.870 -0.032 0.000 1.037 42 L CA -0.816 54.035 54.840 0.018 0.000 0.895 42 L CB 1.109 43.100 42.059 -0.114 0.000 1.266 42 L HN 0.038 nan 8.230 nan 0.000 0.439 43 D N 3.206 123.666 120.400 0.099 0.000 2.382 43 D HA 0.299 4.939 4.640 -0.000 0.000 0.259 43 D C 1.206 177.602 176.300 0.161 0.000 1.224 43 D CA 0.971 55.024 54.000 0.088 0.000 0.894 43 D CB 1.594 42.450 40.800 0.094 0.000 1.127 43 D HN 0.822 nan 8.370 nan 0.000 0.487 44 G N 2.601 111.436 108.800 0.058 0.000 2.195 44 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.224 44 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.224 44 G C 0.481 175.369 174.900 -0.020 0.000 0.990 44 G CA -0.452 44.710 45.100 0.103 0.000 0.639 44 G HN 0.545 nan 8.290 nan 0.000 0.514 45 I N 3.110 123.437 120.570 -0.403 0.000 2.496 45 I HA 0.448 4.618 4.170 -0.000 0.000 0.285 45 I C 1.316 177.230 176.117 -0.340 0.000 1.080 45 I CA 0.452 61.319 61.300 -0.723 0.000 1.404 45 I CB 0.891 38.089 38.000 -1.337 0.000 1.403 45 I HN 0.348 nan 8.210 nan 0.000 0.539 46 T N 2.559 116.969 114.554 -0.240 0.000 2.918 46 T HA 0.169 4.519 4.350 -0.000 0.000 0.283 46 T C 0.630 175.236 174.700 -0.157 0.000 1.001 46 T CA -0.604 61.412 62.100 -0.141 0.000 1.041 46 T CB 1.688 70.514 68.868 -0.069 0.000 1.028 46 T HN 0.657 nan 8.240 nan 0.000 0.511 47 Q N 0.793 120.528 119.800 -0.107 0.000 2.096 47 Q HA -0.159 4.181 4.340 -0.000 0.000 0.204 47 Q C 2.397 178.347 176.000 -0.085 0.000 0.982 47 Q CA 1.844 57.590 55.803 -0.094 0.000 0.850 47 Q CB -0.386 28.317 28.738 -0.057 0.000 0.901 47 Q HN 0.764 nan 8.270 nan 0.000 0.422 48 R N -0.449 120.012 120.500 -0.064 0.000 2.094 48 R HA -0.162 4.178 4.340 -0.000 0.000 0.239 48 R C 2.142 178.408 176.300 -0.057 0.000 1.137 48 R CA 2.097 58.170 56.100 -0.045 0.000 0.943 48 R CB -0.587 29.698 30.300 -0.026 0.000 0.850 48 R HN 0.394 nan 8.270 nan 0.000 0.433 49 V N 0.052 119.919 119.914 -0.078 0.000 2.788 49 V HA -0.083 4.036 4.120 -0.000 0.000 0.251 49 V C 2.069 178.083 176.094 -0.132 0.000 1.068 49 V CA 1.244 63.502 62.300 -0.069 0.000 1.090 49 V CB -0.287 31.532 31.823 -0.006 0.000 0.710 49 V HN 0.314 nan 8.190 nan 0.000 0.467 50 L N 1.600 122.696 121.223 -0.211 0.000 2.012 50 L HA -0.097 4.243 4.340 -0.000 0.000 0.210 50 L C 2.504 179.273 176.870 -0.169 0.000 1.073 50 L CA 3.017 57.718 54.840 -0.232 0.000 0.748 50 L CB -1.281 40.627 42.059 -0.250 0.000 0.891 50 L HN 0.430 nan 8.230 nan 0.000 0.431 51 T N -0.507 113.975 114.554 -0.119 0.000 2.821 51 T HA -0.129 4.220 4.350 -0.000 0.000 0.267 51 T C 1.462 176.128 174.700 -0.057 0.000 1.046 51 T CA 1.354 63.405 62.100 -0.081 0.000 1.139 51 T CB -0.353 68.492 68.868 -0.038 0.000 0.871 51 T HN 0.411 nan 8.240 nan 0.000 0.454 52 D N 0.996 121.370 120.400 -0.043 0.000 2.117 52 D HA -0.058 4.581 4.640 -0.000 0.000 0.197 52 D C 2.438 178.730 176.300 -0.014 0.000 0.987 52 D CA 0.831 54.821 54.000 -0.017 0.000 0.829 52 D CB -0.126 40.673 40.800 -0.001 0.000 0.961 52 D HN 0.130 nan 8.370 nan 0.000 0.460 53 R N 0.635 121.123 120.500 -0.021 0.000 2.070 53 R HA -0.013 4.327 4.340 -0.000 0.000 0.232 53 R C 2.702 178.979 176.300 -0.038 0.000 1.138 53 R CA 0.401 56.498 56.100 -0.006 0.000 0.936 53 R CB -1.332 28.977 30.300 0.015 0.000 0.839 53 R HN 0.286 nan 8.270 nan 0.000 0.429 54 L N 0.538 121.698 121.223 -0.105 0.000 2.043 54 L HA -0.200 4.139 4.340 -0.000 0.000 0.212 54 L C 2.891 179.731 176.870 -0.050 0.000 1.075 54 L CA 1.570 56.318 54.840 -0.154 0.000 0.752 54 L CB -0.438 41.388 42.059 -0.389 0.000 0.891 54 L HN 0.226 nan 8.230 nan 0.000 0.432 55 R N 0.488 120.973 120.500 -0.025 0.000 2.070 55 R HA -0.114 4.226 4.340 -0.000 0.000 0.233 55 R C 0.890 177.197 176.300 0.012 0.000 1.137 55 R CA 0.986 57.091 56.100 0.009 0.000 0.945 55 R CB -0.071 30.234 30.300 0.008 0.000 0.845 55 R HN 0.421 nan 8.270 nan 0.000 0.430 59 K N 0.832 121.250 120.400 0.029 0.000 2.063 59 K HA -0.127 4.193 4.320 -0.000 0.000 0.208 59 K C 0.744 177.360 176.600 0.027 0.000 1.048 59 K CA 1.995 58.297 56.287 0.025 0.000 0.928 59 K CB 0.050 32.562 32.500 0.020 0.000 0.713 59 K HN 0.041 nan 8.250 nan 0.000 0.442 60 D N -0.442 119.975 120.400 0.028 0.000 2.352 60 D HA 0.044 4.684 4.640 -0.000 0.000 0.232 60 D C 0.682 177.003 176.300 0.034 0.000 1.055 60 D CA 0.951 54.968 54.000 0.028 0.000 0.891 60 D CB 0.217 41.033 40.800 0.027 0.000 0.897 60 D HN 0.510 nan 8.370 nan 0.000 0.529 61 G N 0.691 109.515 108.800 0.040 0.000 2.179 61 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.257 61 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.257 61 G C 0.994 175.925 174.900 0.052 0.000 1.010 61 G CA 0.491 45.621 45.100 0.049 0.000 0.736 61 G HN 0.435 nan 8.290 nan 0.000 0.513 62 L N -1.425 119.825 121.223 0.046 0.000 2.354 62 L HA 0.298 4.637 4.340 -0.000 0.000 0.212 62 L C 0.947 177.835 176.870 0.030 0.000 1.091 62 L CA 0.449 55.310 54.840 0.035 0.000 0.828 62 L CB 0.275 42.354 42.059 0.032 0.000 0.973 62 L HN 0.161 nan 8.230 nan 0.000 0.461 63 V N -1.039 118.910 119.914 0.058 0.000 2.604 63 V HA 0.267 4.387 4.120 -0.000 0.000 0.305 63 V C -1.075 175.105 176.094 0.143 0.000 1.043 63 V CA -0.763 61.590 62.300 0.088 0.000 0.888 63 V CB 1.901 33.773 31.823 0.081 0.000 0.995 63 V HN 0.108 nan 8.190 nan 0.000 0.429 64 H N 4.515 123.624 119.070 0.065 0.000 2.467 64 H HA 0.556 5.112 4.556 -0.000 0.000 0.326 64 H C -0.119 175.241 175.328 0.053 0.000 1.094 64 H CA -0.384 55.692 56.048 0.046 0.000 1.253 64 H CB 0.817 30.590 29.762 0.019 0.000 1.439 64 H HN 0.573 nan 8.280 nan 0.000 0.479 65 R N 4.273 124.447 120.500 -0.544 0.000 2.246 65 R HA 0.192 4.532 4.340 -0.000 0.000 0.332 65 R C -0.979 174.909 176.300 -0.687 0.000 0.974 65 R CA -0.713 55.087 56.100 -0.500 0.000 0.837 65 R CB 0.496 30.651 30.300 -0.242 0.000 1.145 65 R HN 0.725 nan 8.270 nan 0.000 0.467 66 E N 2.531 122.431 120.200 -0.500 0.000 2.133 66 E HA 0.152 4.502 4.350 -0.000 0.000 0.274 66 E C -1.406 174.978 176.600 -0.361 0.000 0.930 66 E CA -0.394 55.771 56.400 -0.391 0.000 0.770 66 E CB 1.744 31.308 29.700 -0.227 0.000 1.104 66 E HN 0.387 nan 8.360 nan 0.000 0.403 67 S N 4.693 120.183 115.700 -0.350 0.000 2.438 67 S HA 0.427 4.897 4.470 -0.000 0.000 0.293 67 S C -1.158 173.255 174.600 -0.312 0.000 1.141 67 S CA -0.582 57.484 58.200 -0.222 0.000 1.080 67 S CB 0.008 63.122 63.200 -0.144 0.000 0.978 67 S HN 0.435 nan 8.310 nan 0.000 0.479 68 F N 4.284 124.198 119.950 -0.059 0.000 2.404 68 F HA 0.397 4.924 4.527 -0.000 0.000 0.354 68 F C 1.476 177.257 175.800 -0.031 0.000 1.122 68 F CA -0.630 57.347 58.000 -0.038 0.000 1.080 68 F CB 0.967 39.945 39.000 -0.036 0.000 1.131 68 F HN 0.569 nan 8.300 nan 0.000 0.471 69 N N 3.136 121.902 118.700 0.111 0.000 2.362 69 N HA -0.033 4.707 4.740 -0.000 0.000 0.211 69 N C 0.309 175.855 175.510 0.061 0.000 1.170 69 N CA -0.030 53.054 53.050 0.057 0.000 0.828 69 N CB 0.246 38.744 38.487 0.019 0.000 1.034 69 N HN 0.828 nan 8.380 nan 0.000 0.475 70 E N -0.394 119.858 120.200 0.087 0.000 3.218 70 E HA 0.181 4.531 4.350 -0.000 0.000 0.265 70 E C -0.622 175.997 176.600 0.031 0.000 1.393 70 E CA -0.538 55.894 56.400 0.055 0.000 1.160 70 E CB 0.574 30.306 29.700 0.053 0.000 1.272 70 E HN -0.082 nan 8.360 nan 0.000 0.720 71 L N 2.066 123.299 121.223 0.016 0.000 2.313 71 L HA 0.377 4.717 4.340 -0.000 0.000 0.273 71 L C -1.933 174.937 176.870 -0.001 0.000 1.028 71 L CA -1.360 53.484 54.840 0.007 0.000 0.871 71 L CB 0.596 42.657 42.059 0.004 0.000 1.242 71 L HN 0.528 nan 8.230 nan 0.000 0.434 72 P HA 0.549 nan 4.420 nan 0.000 0.280 72 P C -2.821 174.489 177.300 0.017 0.000 1.272 72 P CA -1.884 61.221 63.100 0.007 0.000 0.819 72 P CB 0.318 32.020 31.700 0.004 0.000 1.122 73 P HA 0.167 nan 4.420 nan 0.000 0.266 73 P C -0.375 176.953 177.300 0.046 0.000 1.195 73 P CA 0.226 63.353 63.100 0.044 0.000 0.768 73 P CB 0.286 32.004 31.700 0.030 0.000 0.838 74 R N 0.635 121.188 120.500 0.089 0.000 2.673 74 R HA 0.732 5.072 4.340 -0.000 0.000 0.281 74 R C -1.715 174.673 176.300 0.147 0.000 0.991 74 R CA -1.096 55.047 56.100 0.072 0.000 0.896 74 R CB 0.928 31.228 30.300 0.001 0.000 1.201 74 R HN 0.080 nan 8.270 nan 0.000 0.457 75 V N 2.009 121.949 119.914 0.044 0.000 2.472 75 V HA 0.385 4.505 4.120 -0.000 0.000 0.290 75 V C -0.189 175.835 176.094 -0.116 0.000 1.037 75 V CA -0.516 61.748 62.300 -0.060 0.000 0.908 75 V CB 1.603 33.317 31.823 -0.181 0.000 0.985 75 V HN 0.776 nan 8.190 nan 0.000 0.454 76 E N 2.787 122.907 120.200 -0.134 0.000 2.266 76 E HA 0.502 4.851 4.350 -0.000 0.000 0.268 76 E C -1.877 174.542 176.600 -0.302 0.000 0.879 76 E CA -0.657 55.689 56.400 -0.090 0.000 0.762 76 E CB 2.602 32.431 29.700 0.215 0.000 1.199 76 E HN 0.597 nan 8.360 nan 0.000 0.422 77 Y N 0.690 121.033 120.300 0.072 0.000 2.360 77 Y HA 0.382 4.932 4.550 -0.000 0.000 0.337 77 Y C 0.550 176.485 175.900 0.058 0.000 1.039 77 Y CA -0.442 57.684 58.100 0.044 0.000 1.109 77 Y CB 2.005 40.474 38.460 0.016 0.000 1.201 77 Y HN 0.415 nan 8.280 nan 0.000 0.458 78 T N 0.057 114.739 114.554 0.214 0.000 2.841 78 T HA 0.653 5.002 4.350 -0.000 0.000 0.296 78 T C -0.934 173.803 174.700 0.061 0.000 1.166 78 T CA -1.113 61.064 62.100 0.128 0.000 1.007 78 T CB 1.059 70.011 68.868 0.140 0.000 1.253 78 T HN 0.461 nan 8.240 nan 0.000 0.511 79 L N 2.514 123.669 121.223 -0.114 0.000 2.371 79 L HA 0.433 4.773 4.340 -0.000 0.000 0.272 79 L C 1.455 178.249 176.870 -0.127 0.000 1.124 79 L CA -0.823 53.848 54.840 -0.282 0.000 0.816 79 L CB 1.076 42.616 42.059 -0.864 0.000 1.129 79 L HN 1.034 nan 8.230 nan 0.000 0.448 80 T N -0.574 113.962 114.554 -0.030 0.000 2.754 80 T HA 0.194 4.544 4.350 -0.000 0.000 0.286 80 T C -1.863 172.922 174.700 0.142 0.000 0.997 80 T CA -1.574 60.563 62.100 0.061 0.000 0.982 80 T CB 0.908 69.816 68.868 0.066 0.000 1.027 80 T HN 0.349 nan 8.240 nan 0.000 0.529 81 P HA -0.085 nan 4.420 nan 0.000 0.216 81 P C 1.475 178.876 177.300 0.169 0.000 1.150 81 P CA 0.973 64.186 63.100 0.189 0.000 0.843 81 P CB 0.070 31.828 31.700 0.097 0.000 0.787 82 E N -1.051 119.216 120.200 0.111 0.000 2.285 82 E HA 0.007 4.357 4.350 -0.000 0.000 0.194 82 E C 2.236 178.894 176.600 0.097 0.000 0.997 82 E CA 0.974 57.432 56.400 0.098 0.000 0.845 82 E CB -0.974 28.767 29.700 0.069 0.000 0.782 82 E HN 0.239 nan 8.360 nan 0.000 0.491 83 G N 0.193 109.031 108.800 0.063 0.000 2.421 83 G HA2 -0.266 3.693 3.960 -0.000 0.000 0.216 83 G HA3 -0.266 3.693 3.960 -0.000 0.000 0.216 83 G C 1.435 176.365 174.900 0.050 0.000 1.171 83 G CA 0.521 45.628 45.100 0.012 0.000 0.775 83 G HN 0.276 nan 8.290 nan 0.000 0.543 84 Y N 1.150 121.525 120.300 0.125 0.000 2.224 84 Y HA -0.017 4.532 4.550 -0.001 0.000 0.289 84 Y C 3.181 179.208 175.900 0.213 0.000 1.146 84 Y CA 0.742 58.941 58.100 0.165 0.000 1.182 84 Y CB -0.016 38.488 38.460 0.074 0.000 0.983 84 Y HN 0.284 nan 8.280 nan 0.000 0.524 85 A N -0.291 122.705 122.820 0.293 0.000 1.898 85 A HA -0.187 4.133 4.320 -0.000 0.000 0.216 85 A C 2.093 179.788 177.584 0.185 0.000 1.181 85 A CA 1.578 53.740 52.037 0.209 0.000 0.620 85 A CB -0.947 18.137 19.000 0.141 0.000 0.819 85 A HN 0.427 nan 8.150 nan 0.000 0.442 86 L N -1.606 119.717 121.223 0.166 0.000 2.056 86 L HA -0.109 4.231 4.340 -0.000 0.000 0.207 86 L C 2.289 179.252 176.870 0.155 0.000 1.078 86 L CA 2.251 57.168 54.840 0.128 0.000 0.749 86 L CB -0.928 41.189 42.059 0.096 0.000 0.901 86 L HN 0.541 nan 8.230 nan 0.000 0.433 87 Y N 0.064 120.424 120.300 0.100 0.000 2.165 87 Y HA -0.325 4.225 4.550 -0.000 0.000 0.286 87 Y C 2.360 178.321 175.900 0.102 0.000 1.155 87 Y CA 2.166 60.331 58.100 0.107 0.000 1.164 87 Y CB -0.212 38.356 38.460 0.180 0.000 0.978 87 Y HN 0.419 nan 8.280 nan 0.000 0.513 88 D N -0.152 120.459 120.400 0.352 0.000 2.144 88 D HA -0.156 4.484 4.640 -0.000 0.000 0.200 88 D C 2.159 178.504 176.300 0.075 0.000 0.978 88 D CA 1.354 55.487 54.000 0.221 0.000 0.833 88 D CB -0.313 40.642 40.800 0.258 0.000 0.961 88 D HN 0.445 nan 8.370 nan 0.000 0.470 89 A N -0.030 122.832 122.820 0.069 0.000 1.898 89 A HA -0.052 4.268 4.320 -0.000 0.000 0.216 89 A C 2.364 179.938 177.584 -0.015 0.000 1.181 89 A CA 0.952 53.007 52.037 0.029 0.000 0.620 89 A CB -0.760 18.261 19.000 0.035 0.000 0.819 89 A HN 0.341 nan 8.150 nan 0.000 0.442 90 L N -0.348 120.843 121.223 -0.053 0.000 2.141 90 L HA -0.137 4.203 4.340 -0.000 0.000 0.209 90 L C 2.757 179.545 176.870 -0.137 0.000 1.094 90 L CA 1.278 56.060 54.840 -0.097 0.000 0.763 90 L CB -0.401 41.583 42.059 -0.125 0.000 0.908 90 L HN 0.287 nan 8.230 nan 0.000 0.437 91 S N -0.659 114.911 115.700 -0.217 0.000 2.382 91 S HA -0.165 4.305 4.470 -0.000 0.000 0.228 91 S C 2.230 176.827 174.600 -0.005 0.000 1.027 91 S CA 1.517 59.605 58.200 -0.187 0.000 0.991 91 S CB -0.135 62.925 63.200 -0.233 0.000 0.823 91 S HN 0.367 nan 8.310 nan 0.000 0.469 92 S N 1.510 117.230 115.700 0.033 0.000 2.368 92 S HA 0.074 4.544 4.470 -0.000 0.000 0.224 92 S C 1.756 176.430 174.600 0.123 0.000 1.029 92 S CA 0.600 58.858 58.200 0.096 0.000 0.988 92 S CB -0.391 62.845 63.200 0.060 0.000 0.838 92 S HN 0.351 nan 8.310 nan 0.000 0.462 93 L N 0.885 122.145 121.223 0.062 0.000 1.994 93 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 93 L C 2.753 179.707 176.870 0.139 0.000 1.071 93 L CA 1.627 56.507 54.840 0.066 0.000 0.745 93 L CB -0.609 41.447 42.059 -0.006 0.000 0.892 93 L HN 0.506 nan 8.230 nan 0.000 0.431 94 C N -0.627 118.720 119.300 0.078 0.000 2.398 94 C HA -0.293 4.167 4.460 -0.000 0.000 0.276 94 C C 2.720 177.802 174.990 0.154 0.000 1.222 94 C CA 1.627 60.689 59.018 0.074 0.000 1.746 94 C CB -1.122 26.605 27.740 -0.022 0.000 2.039 94 C HN 0.650 nan 8.230 nan 0.000 0.470 95 H N -2.669 116.434 119.070 0.056 0.000 2.352 95 H HA -0.233 4.324 4.556 0.001 0.000 0.299 95 H C 2.232 177.603 175.328 0.072 0.000 1.097 95 H CA 2.032 58.109 56.048 0.049 0.000 1.311 95 H CB -0.360 29.431 29.762 0.048 0.000 1.377 95 H HN 0.762 nan 8.280 nan 0.000 0.504 96 W N 1.036 122.411 121.300 0.125 0.000 2.355 96 W HA -0.084 4.576 4.660 -0.000 0.000 0.309 96 W C 2.674 179.247 176.519 0.090 0.000 1.206 96 W CA 1.870 59.241 57.345 0.044 0.000 1.284 96 W CB -0.607 28.838 29.460 -0.026 0.000 1.145 96 W HN 0.232 nan 8.180 nan 0.000 0.502 97 G N -0.398 108.633 108.800 0.385 0.000 2.422 97 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.218 97 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.218 97 G C 1.357 176.360 174.900 0.172 0.000 1.146 97 G CA 1.130 46.407 45.100 0.295 0.000 0.769 97 G HN 0.409 nan 8.290 nan 0.000 0.547 98 E N 0.018 120.285 120.200 0.111 0.000 2.031 98 E HA -0.143 4.207 4.350 -0.000 0.000 0.193 98 E C 2.531 179.133 176.600 0.003 0.000 0.994 98 E CA 1.564 57.995 56.400 0.053 0.000 0.800 98 E CB -0.206 29.517 29.700 0.038 0.000 0.752 98 E HN 0.347 nan 8.360 nan 0.000 0.447 99 T N 0.747 115.281 114.554 -0.034 0.000 2.720 99 T HA -0.179 4.171 4.350 -0.000 0.000 0.268 99 T C 1.400 175.990 174.700 -0.184 0.000 1.037 99 T CA 1.400 63.420 62.100 -0.133 0.000 1.144 99 T CB -0.448 68.263 68.868 -0.261 0.000 0.864 99 T HN 0.244 nan 8.240 nan 0.000 0.444 100 F N 2.148 121.850 119.950 -0.413 0.000 2.084 100 F HA 0.048 4.575 4.527 -0.000 0.000 0.296 100 F C 2.475 178.181 175.800 -0.157 0.000 1.111 100 F CA 1.015 58.800 58.000 -0.358 0.000 1.224 100 F CB -0.775 37.989 39.000 -0.393 0.000 0.991 100 F HN 0.134 nan 8.300 nan 0.000 0.471 101 A N 0.237 123.008 122.820 -0.080 0.000 1.940 101 A HA -0.210 4.110 4.320 -0.000 0.000 0.219 101 A C 2.141 179.629 177.584 -0.160 0.000 1.176 101 A CA 1.737 53.693 52.037 -0.134 0.000 0.631 101 A CB -0.738 18.260 19.000 -0.004 0.000 0.814 101 A HN 0.573 nan 8.150 nan 0.000 0.446 102 Q N -0.337 119.389 119.800 -0.124 0.000 2.046 102 Q HA -0.201 4.139 4.340 -0.000 0.000 0.200 102 Q C 2.106 178.025 176.000 -0.135 0.000 0.975 102 Q CA 1.779 57.518 55.803 -0.107 0.000 0.836 102 Q CB -0.436 28.255 28.738 -0.077 0.000 0.896 102 Q HN 0.776 nan 8.270 nan 0.000 0.428 103 K N 1.395 121.690 120.400 -0.174 0.000 2.044 103 K HA -0.165 4.155 4.320 -0.000 0.000 0.210 103 K C 2.048 178.523 176.600 -0.208 0.000 1.049 103 K CA 1.441 57.619 56.287 -0.181 0.000 0.927 103 K CB 0.063 32.443 32.500 -0.200 0.000 0.713 103 K HN 0.002 nan 8.250 nan 0.000 0.443 104 K N -0.381 119.834 120.400 -0.309 0.000 2.147 104 K HA -0.099 4.221 4.320 -0.000 0.000 0.205 104 K C 2.089 178.585 176.600 -0.173 0.000 1.049 104 K CA 1.109 57.223 56.287 -0.288 0.000 0.936 104 K CB -0.108 32.143 32.500 -0.416 0.000 0.722 104 K HN 0.272 nan 8.250 nan 0.000 0.446 105 A N 1.922 124.655 122.820 -0.146 0.000 1.930 105 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 105 A C 1.857 179.394 177.584 -0.078 0.000 1.175 105 A CA 1.226 53.206 52.037 -0.096 0.000 0.627 105 A CB -0.378 18.574 19.000 -0.080 0.000 0.815 105 A HN 0.392 nan 8.150 nan 0.000 0.443 106 R N -1.365 119.085 120.500 -0.083 0.000 2.391 106 R HA 0.419 4.759 4.340 -0.000 0.000 0.249 106 R C -0.444 175.819 176.300 -0.062 0.000 0.957 106 R CA -0.235 55.826 56.100 -0.065 0.000 1.093 106 R CB -0.379 29.884 30.300 -0.061 0.000 1.156 106 R HN 0.275 nan 8.270 nan 0.000 0.526 107 L N 0.000 121.181 121.223 -0.070 0.000 2.949 107 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 107 L CA 0.000 54.804 54.840 -0.059 0.000 0.813 107 L CB 0.000 42.017 42.059 -0.071 0.000 0.961 107 L HN 0.000 nan 8.230 nan 0.000 0.502