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 1yo3_1_C DATA FIRST_RESID -1 DATA SEQUENCE GSVVKNVDMT EEMQIDAIDC ANQALQKYNV EKDIAAHIKK EFDRKYDPTW DATA SEQUENCE HCVVGRNFGS YVTHETKNFI YFYIGQVAIL LFKSG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 -1 G C 0.000 174.927 174.900 0.046 0.000 0.946 -1 G CA 0.000 45.119 45.100 0.032 0.000 0.502 0 S N -0.500 115.226 115.700 0.044 0.000 3.524 0 S HA -0.134 4.336 4.470 -0.000 0.000 0.377 0 S C -0.175 174.484 174.600 0.097 0.000 0.949 0 S CA 0.842 59.073 58.200 0.052 0.000 1.264 0 S CB -1.377 61.817 63.200 -0.011 0.000 0.918 0 S HN 1.214 nan 8.310 nan 0.000 0.517 1 V N 1.315 121.296 119.914 0.111 0.000 2.638 1 V HA 0.576 4.696 4.120 -0.000 0.000 0.306 1 V C 0.100 176.313 176.094 0.199 0.000 1.052 1 V CA -0.772 61.616 62.300 0.148 0.000 0.885 1 V CB 2.332 34.220 31.823 0.107 0.000 0.999 1 V HN 0.251 nan 8.190 nan 0.000 0.424 2 V N 5.510 125.613 119.914 0.315 0.000 2.417 2 V HA 0.670 4.790 4.120 -0.000 0.000 0.291 2 V C -0.158 176.186 176.094 0.417 0.000 1.024 2 V CA -0.610 61.906 62.300 0.359 0.000 0.861 2 V CB 1.657 33.758 31.823 0.464 0.000 0.985 2 V HN 1.022 nan 8.190 nan 0.000 0.436 3 K N 2.987 123.575 120.400 0.315 0.000 2.536 3 K HA 0.486 4.806 4.320 -0.000 0.000 0.269 3 K C -0.837 175.914 176.600 0.252 0.000 0.965 3 K CA -0.847 55.648 56.287 0.347 0.000 0.860 3 K CB 2.151 34.780 32.500 0.215 0.000 1.423 3 K HN 0.486 nan 8.250 nan 0.000 0.438 4 N N 0.838 119.705 118.700 0.278 0.000 2.467 4 N HA -0.017 4.723 4.740 -0.000 0.000 0.262 4 N C 1.274 176.855 175.510 0.118 0.000 1.234 4 N CA 0.082 53.228 53.050 0.160 0.000 0.952 4 N CB 1.371 39.970 38.487 0.186 0.000 1.158 4 N HN 0.571 nan 8.380 nan 0.000 0.463 5 V N -0.265 119.694 119.914 0.075 0.000 2.568 5 V HA -0.164 3.956 4.120 -0.000 0.000 0.253 5 V C 1.088 177.220 176.094 0.063 0.000 1.072 5 V CA 1.650 63.986 62.300 0.059 0.000 1.084 5 V CB -0.437 31.409 31.823 0.039 0.000 0.676 5 V HN 0.571 nan 8.190 nan 0.000 0.469 6 D N -0.098 120.349 120.400 0.078 0.000 2.347 6 D HA 0.097 4.737 4.640 -0.000 0.000 0.215 6 D C 1.173 177.524 176.300 0.085 0.000 0.976 6 D CA 0.607 54.653 54.000 0.077 0.000 0.884 6 D CB -0.045 40.804 40.800 0.081 0.000 0.915 6 D HN 0.539 nan 8.370 nan 0.000 0.526 7 M N 1.625 121.290 119.600 0.108 0.000 3.237 7 M HA 0.070 4.550 4.480 -0.000 0.000 0.266 7 M C 0.219 176.546 176.300 0.045 0.000 1.456 7 M CA -0.048 55.311 55.300 0.098 0.000 1.593 7 M CB -0.238 32.451 32.600 0.148 0.000 1.129 7 M HN -0.311 nan 8.290 nan 0.000 0.547 8 T N 0.822 115.386 114.554 0.016 0.000 2.795 8 T HA 0.003 4.353 4.350 -0.000 0.000 0.314 8 T C 1.148 175.847 174.700 -0.003 0.000 1.069 8 T CA 0.217 62.322 62.100 0.008 0.000 1.071 8 T CB 0.779 69.647 68.868 0.001 0.000 0.988 8 T HN 0.792 nan 8.240 nan 0.000 0.543 9 E N 1.162 121.363 120.200 0.002 0.000 2.070 9 E HA -0.174 4.176 4.350 -0.000 0.000 0.197 9 E C 1.976 178.572 176.600 -0.006 0.000 1.004 9 E CA 2.297 58.694 56.400 -0.005 0.000 0.805 9 E CB -0.212 29.489 29.700 0.001 0.000 0.744 9 E HN 0.788 nan 8.360 nan 0.000 0.451 10 E N -0.583 119.621 120.200 0.006 0.000 2.110 10 E HA -0.210 4.140 4.350 -0.000 0.000 0.193 10 E C 2.100 178.717 176.600 0.029 0.000 0.988 10 E CA 1.285 57.700 56.400 0.024 0.000 0.804 10 E CB -0.167 29.561 29.700 0.046 0.000 0.745 10 E HN 0.401 nan 8.360 nan 0.000 0.458 11 M N 0.446 120.027 119.600 -0.031 0.000 2.200 11 M HA -0.194 4.286 4.480 -0.000 0.000 0.265 11 M C 2.408 178.717 176.300 0.015 0.000 1.066 11 M CA 1.477 56.707 55.300 -0.117 0.000 1.127 11 M CB 0.018 32.434 32.600 -0.306 0.000 1.379 11 M HN 0.083 nan 8.290 nan 0.000 0.420 12 Q N 0.633 120.413 119.800 -0.032 0.000 2.050 12 Q HA -0.200 4.139 4.340 -0.000 0.000 0.202 12 Q C 1.815 177.739 176.000 -0.126 0.000 0.980 12 Q CA 2.076 57.815 55.803 -0.106 0.000 0.840 12 Q CB -0.264 28.410 28.738 -0.106 0.000 0.898 12 Q HN 0.632 nan 8.270 nan 0.000 0.424 13 I N 1.153 121.688 120.570 -0.057 0.000 2.208 13 I HA -0.299 3.871 4.170 -0.000 0.000 0.245 13 I C 1.758 177.878 176.117 0.004 0.000 1.097 13 I CA 1.340 62.617 61.300 -0.039 0.000 1.363 13 I CB -0.305 37.689 38.000 -0.010 0.000 1.051 13 I HN 0.254 nan 8.210 nan 0.000 0.413 14 D N 0.885 121.330 120.400 0.074 0.000 2.117 14 D HA -0.140 4.500 4.640 -0.000 0.000 0.197 14 D C 2.248 178.704 176.300 0.261 0.000 0.987 14 D CA 1.522 55.621 54.000 0.165 0.000 0.829 14 D CB -0.171 40.761 40.800 0.219 0.000 0.961 14 D HN 0.352 nan 8.370 nan 0.000 0.460 15 A N 0.582 123.531 122.820 0.215 0.000 1.877 15 A HA -0.141 4.179 4.320 -0.000 0.000 0.216 15 A C 2.378 179.932 177.584 -0.050 0.000 1.186 15 A CA 0.953 52.965 52.037 -0.042 0.000 0.620 15 A CB -0.706 18.090 19.000 -0.339 0.000 0.822 15 A HN 0.201 nan 8.150 nan 0.000 0.443 16 I N -0.169 120.269 120.570 -0.221 0.000 2.179 16 I HA -0.248 3.922 4.170 -0.000 0.000 0.242 16 I C 1.990 178.143 176.117 0.061 0.000 1.088 16 I CA 1.565 62.797 61.300 -0.114 0.000 1.357 16 I CB -0.526 37.356 38.000 -0.195 0.000 1.051 16 I HN 0.240 nan 8.210 nan 0.000 0.409 17 D N 0.546 120.975 120.400 0.047 0.000 2.104 17 D HA -0.176 4.464 4.640 -0.000 0.000 0.194 17 D C 2.301 178.667 176.300 0.111 0.000 0.994 17 D CA 1.349 55.391 54.000 0.070 0.000 0.830 17 D CB -0.489 40.346 40.800 0.058 0.000 0.959 17 D HN 0.369 nan 8.370 nan 0.000 0.452 18 C N 0.950 120.340 119.300 0.149 0.000 2.429 18 C HA -0.053 4.407 4.460 -0.000 0.000 0.277 18 C C 2.892 178.001 174.990 0.198 0.000 1.262 18 C CA 0.801 59.934 59.018 0.193 0.000 1.733 18 C CB -1.024 26.845 27.740 0.214 0.000 2.010 18 C HN 0.373 nan 8.230 nan 0.000 0.483 19 A N 1.051 123.977 122.820 0.176 0.000 1.898 19 A HA -0.159 4.160 4.320 -0.000 0.000 0.216 19 A C 1.954 179.606 177.584 0.114 0.000 1.181 19 A CA 1.774 53.904 52.037 0.155 0.000 0.620 19 A CB -0.587 18.558 19.000 0.242 0.000 0.819 19 A HN 0.637 nan 8.150 nan 0.000 0.442 20 N N -0.329 118.439 118.700 0.114 0.000 2.120 20 N HA -0.197 4.543 4.740 -0.000 0.000 0.188 20 N C 1.940 177.471 175.510 0.036 0.000 1.024 20 N CA 1.638 54.729 53.050 0.068 0.000 0.852 20 N CB -0.448 38.076 38.487 0.062 0.000 1.003 20 N HN 0.790 nan 8.380 nan 0.000 0.424 21 Q N 0.512 120.344 119.800 0.052 0.000 2.079 21 Q HA -0.038 4.302 4.340 -0.000 0.000 0.200 21 Q C 1.860 177.802 176.000 -0.096 0.000 0.974 21 Q CA 1.506 57.311 55.803 0.003 0.000 0.840 21 Q CB -0.053 28.734 28.738 0.081 0.000 0.898 21 Q HN 0.316 nan 8.270 nan 0.000 0.430 22 A N 0.873 123.680 122.820 -0.021 0.000 1.902 22 A HA -0.140 4.180 4.320 -0.000 0.000 0.217 22 A C 2.051 179.643 177.584 0.013 0.000 1.181 22 A CA 1.220 53.235 52.037 -0.036 0.000 0.623 22 A CB -0.682 18.424 19.000 0.176 0.000 0.818 22 A HN 0.449 nan 8.150 nan 0.000 0.443 23 L N -0.817 120.415 121.223 0.016 0.000 2.201 23 L HA -0.193 4.147 4.340 -0.000 0.000 0.212 23 L C 2.792 179.644 176.870 -0.030 0.000 1.105 23 L CA 1.530 56.377 54.840 0.010 0.000 0.775 23 L CB -0.344 41.723 42.059 0.014 0.000 0.913 23 L HN 0.601 nan 8.230 nan 0.000 0.440 24 Q N 0.334 120.095 119.800 -0.064 0.000 2.119 24 Q HA -0.205 4.135 4.340 -0.000 0.000 0.201 24 Q C 1.965 177.864 176.000 -0.168 0.000 0.972 24 Q CA 1.479 57.226 55.803 -0.093 0.000 0.847 24 Q CB 0.221 28.907 28.738 -0.086 0.000 0.903 24 Q HN 0.439 nan 8.270 nan 0.000 0.433 25 K N -1.320 118.901 120.400 -0.297 0.000 2.242 25 K HA 0.055 4.375 4.320 -0.000 0.000 0.200 25 K C -0.352 175.887 176.600 -0.601 0.000 1.050 25 K CA 0.310 56.257 56.287 -0.565 0.000 0.981 25 K CB 0.545 32.451 32.500 -0.989 0.000 0.795 25 K HN 0.042 nan 8.250 nan 0.000 0.477 26 Y N 0.038 120.284 120.300 -0.090 0.000 2.485 26 Y HA 0.240 4.790 4.550 -0.000 0.000 0.345 26 Y C 0.662 176.539 175.900 -0.039 0.000 0.998 26 Y CA -1.230 56.834 58.100 -0.061 0.000 1.059 26 Y CB 1.306 39.726 38.460 -0.067 0.000 1.234 26 Y HN -0.159 nan 8.280 nan 0.000 0.461 27 N N 0.123 118.911 118.700 0.148 0.000 2.402 27 N HA 0.062 4.802 4.740 -0.000 0.000 0.174 27 N C -0.381 175.169 175.510 0.066 0.000 1.027 27 N CA 0.473 53.569 53.050 0.077 0.000 0.891 27 N CB 0.412 38.930 38.487 0.052 0.000 1.016 27 N HN 0.260 nan 8.380 nan 0.000 0.439 28 V N 2.091 122.046 119.914 0.069 0.000 2.432 28 V HA 0.114 4.234 4.120 -0.000 0.000 0.275 28 V C 1.213 177.322 176.094 0.024 0.000 1.043 28 V CA -0.326 61.995 62.300 0.036 0.000 0.925 28 V CB 1.676 33.511 31.823 0.020 0.000 0.985 28 V HN 0.140 nan 8.190 nan 0.000 0.466 29 E N 2.977 123.193 120.200 0.026 0.000 2.110 29 E HA -0.246 4.104 4.350 -0.000 0.000 0.193 29 E C 1.948 178.552 176.600 0.007 0.000 0.988 29 E CA 1.277 57.691 56.400 0.023 0.000 0.804 29 E CB 0.077 29.802 29.700 0.042 0.000 0.745 29 E HN 0.634 nan 8.360 nan 0.000 0.458 30 K N 0.813 121.218 120.400 0.009 0.000 2.103 30 K HA -0.200 4.119 4.320 -0.000 0.000 0.207 30 K C 1.409 177.974 176.600 -0.058 0.000 1.048 30 K CA 1.748 58.031 56.287 -0.007 0.000 0.930 30 K CB 0.140 32.644 32.500 0.007 0.000 0.716 30 K HN 0.013 nan 8.250 nan 0.000 0.444 31 D N 0.560 120.904 120.400 -0.092 0.000 2.149 31 D HA -0.105 4.535 4.640 -0.000 0.000 0.201 31 D C 1.942 178.101 176.300 -0.235 0.000 0.972 31 D CA 0.947 54.814 54.000 -0.222 0.000 0.835 31 D CB -0.123 40.492 40.800 -0.307 0.000 0.966 31 D HN 0.273 nan 8.370 nan 0.000 0.476 32 I N 1.531 122.050 120.570 -0.086 0.000 2.127 32 I HA -0.298 3.872 4.170 -0.000 0.000 0.241 32 I C 2.534 178.654 176.117 0.005 0.000 1.075 32 I CA 1.323 62.634 61.300 0.018 0.000 1.334 32 I CB -0.273 37.751 38.000 0.039 0.000 1.040 32 I HN -0.072 nan 8.210 nan 0.000 0.405 33 A N 0.634 123.428 122.820 -0.044 0.000 1.908 33 A HA -0.206 4.114 4.320 -0.000 0.000 0.218 33 A C 2.532 180.071 177.584 -0.075 0.000 1.181 33 A CA 2.041 54.032 52.037 -0.078 0.000 0.627 33 A CB -0.978 17.963 19.000 -0.098 0.000 0.818 33 A HN 0.458 nan 8.150 nan 0.000 0.445 34 A N -1.048 121.727 122.820 -0.076 0.000 1.933 34 A HA -0.184 4.136 4.320 -0.000 0.000 0.218 34 A C 1.996 179.549 177.584 -0.052 0.000 1.175 34 A CA 2.124 54.113 52.037 -0.080 0.000 0.628 34 A CB -0.867 18.074 19.000 -0.097 0.000 0.814 34 A HN 0.818 nan 8.150 nan 0.000 0.444 35 H N -0.157 118.841 119.070 -0.119 0.000 2.353 35 H HA -0.034 4.522 4.556 -0.000 0.000 0.300 35 H C 1.720 177.044 175.328 -0.007 0.000 1.090 35 H CA 2.017 58.043 56.048 -0.038 0.000 1.327 35 H CB -0.213 29.588 29.762 0.066 0.000 1.383 35 H HN 0.444 nan 8.280 nan 0.000 0.508 36 I N 0.465 121.048 120.570 0.022 0.000 2.179 36 I HA -0.253 3.917 4.170 -0.000 0.000 0.242 36 I C 2.656 178.696 176.117 -0.129 0.000 1.088 36 I CA 1.568 62.834 61.300 -0.056 0.000 1.357 36 I CB -0.384 37.572 38.000 -0.075 0.000 1.051 36 I HN 0.291 nan 8.210 nan 0.000 0.409 37 K N 1.827 122.149 120.400 -0.129 0.000 2.032 37 K HA -0.284 4.036 4.320 -0.000 0.000 0.209 37 K C 2.260 178.817 176.600 -0.072 0.000 1.048 37 K CA 1.904 58.126 56.287 -0.110 0.000 0.927 37 K CB -0.147 32.279 32.500 -0.124 0.000 0.712 37 K HN 0.163 nan 8.250 nan 0.000 0.441 38 K N 0.385 120.724 120.400 -0.101 0.000 2.026 38 K HA -0.164 4.156 4.320 -0.000 0.000 0.208 38 K C 1.890 178.419 176.600 -0.118 0.000 1.048 38 K CA 1.643 57.870 56.287 -0.099 0.000 0.929 38 K CB 0.032 32.463 32.500 -0.114 0.000 0.713 38 K HN 0.165 nan 8.250 nan 0.000 0.439 39 E N 0.002 120.095 120.200 -0.179 0.000 2.110 39 E HA -0.170 4.180 4.350 -0.000 0.000 0.193 39 E C 1.960 178.488 176.600 -0.119 0.000 0.988 39 E CA 1.030 57.331 56.400 -0.166 0.000 0.804 39 E CB -0.239 29.345 29.700 -0.194 0.000 0.745 39 E HN 0.309 nan 8.360 nan 0.000 0.458 40 F N 1.892 121.640 119.950 -0.337 0.000 2.186 40 F HA -0.119 4.408 4.527 -0.000 0.000 0.299 40 F C 2.040 177.636 175.800 -0.339 0.000 1.090 40 F CA 1.003 58.688 58.000 -0.526 0.000 1.307 40 F CB -0.201 38.131 39.000 -1.113 0.000 1.019 40 F HN -0.067 nan 8.300 nan 0.000 0.489 41 D N -0.387 120.026 120.400 0.020 0.000 2.104 41 D HA -0.190 4.450 4.640 -0.000 0.000 0.194 41 D C 2.395 178.711 176.300 0.026 0.000 0.994 41 D CA 1.081 55.171 54.000 0.150 0.000 0.830 41 D CB -0.369 40.485 40.800 0.089 0.000 0.959 41 D HN 0.178 nan 8.370 nan 0.000 0.452 42 R N 0.679 121.138 120.500 -0.068 0.000 2.066 42 R HA -0.100 4.240 4.340 -0.000 0.000 0.232 42 R C 2.111 178.299 176.300 -0.187 0.000 1.131 42 R CA 1.406 57.441 56.100 -0.108 0.000 0.955 42 R CB 0.063 30.291 30.300 -0.121 0.000 0.851 42 R HN 0.016 nan 8.270 nan 0.000 0.432 43 K N -1.307 118.896 120.400 -0.330 0.000 2.137 43 K HA -0.082 4.238 4.320 -0.000 0.000 0.202 43 K C 0.503 176.694 176.600 -0.682 0.000 1.052 43 K CA 1.006 56.936 56.287 -0.595 0.000 0.961 43 K CB 0.285 32.249 32.500 -0.893 0.000 0.741 43 K HN 0.176 nan 8.250 nan 0.000 0.452 44 Y N 1.216 121.374 120.300 -0.238 0.000 2.641 44 Y HA 0.249 4.799 4.550 -0.000 0.000 0.248 44 Y C -1.014 175.009 175.900 0.205 0.000 1.170 44 Y CA -0.968 57.093 58.100 -0.065 0.000 1.201 44 Y CB 0.692 39.032 38.460 -0.200 0.000 1.232 44 Y HN 0.020 nan 8.280 nan 0.000 0.537 45 D N -0.236 120.315 120.400 0.252 0.000 10.739 45 D HA -0.118 4.522 4.640 -0.000 0.000 0.334 45 D C -2.729 173.763 176.300 0.320 0.000 3.121 45 D CA 0.179 54.312 54.000 0.221 0.000 2.717 45 D CB -0.048 40.841 40.800 0.148 0.000 1.202 45 D HN 0.059 nan 8.370 nan 0.000 0.937 46 P HA 0.153 nan 4.420 nan 0.000 0.272 46 P C -0.477 176.799 177.300 -0.040 0.000 1.240 46 P CA -0.069 63.094 63.100 0.106 0.000 0.791 46 P CB 0.576 32.306 31.700 0.050 0.000 0.978 47 T N 1.696 116.154 114.554 -0.161 0.000 2.786 47 T HA 0.316 4.666 4.350 -0.000 0.000 0.283 47 T C -0.582 173.831 174.700 -0.480 0.000 0.992 47 T CA -0.097 61.882 62.100 -0.203 0.000 0.954 47 T CB 0.210 68.993 68.868 -0.142 0.000 0.934 47 T HN 0.302 nan 8.240 nan 0.000 0.440 48 W N 1.699 122.755 121.300 -0.406 0.000 2.332 48 W HA 0.590 5.250 4.660 -0.000 0.000 0.351 48 W C 0.445 176.361 176.519 -1.004 0.000 1.195 48 W CA -0.356 56.680 57.345 -0.515 0.000 1.334 48 W CB 0.684 30.021 29.460 -0.204 0.000 1.206 48 W HN 0.685 nan 8.180 nan 0.000 0.637 49 H N -0.013 118.803 119.070 -0.424 0.000 2.930 49 H HA 0.582 5.138 4.556 -0.000 0.000 0.371 49 H C -1.194 173.670 175.328 -0.772 0.000 1.169 49 H CA -0.874 54.711 56.048 -0.772 0.000 1.157 49 H CB 2.029 30.977 29.762 -1.356 0.000 1.789 49 H HN 0.480 nan 8.280 nan 0.000 0.547 50 C N 2.877 121.935 119.300 -0.402 0.000 2.891 50 C HA 0.725 5.185 4.460 -0.000 0.000 0.342 50 C C -1.347 173.488 174.990 -0.259 0.000 1.126 50 C CA -0.401 58.437 59.018 -0.299 0.000 1.322 50 C CB 0.150 27.748 27.740 -0.237 0.000 1.763 50 C HN 0.771 nan 8.230 nan 0.000 0.491 51 V N 3.856 123.591 119.914 -0.298 0.000 2.735 51 V HA 0.931 5.051 4.120 -0.000 0.000 0.310 51 V C -0.920 174.961 176.094 -0.356 0.000 1.061 51 V CA -0.458 61.585 62.300 -0.429 0.000 0.913 51 V CB 1.444 32.654 31.823 -1.022 0.000 1.005 51 V HN 0.709 nan 8.190 nan 0.000 0.428 52 V N 4.142 123.934 119.914 -0.205 0.000 2.604 52 V HA 0.950 5.070 4.120 -0.000 0.000 0.305 52 V C 0.973 177.080 176.094 0.021 0.000 1.043 52 V CA 0.759 62.983 62.300 -0.128 0.000 0.888 52 V CB 0.955 32.721 31.823 -0.095 0.000 0.995 52 V HN 1.938 nan 8.190 nan 0.000 0.429 53 G N 4.931 113.741 108.800 0.015 0.000 2.562 53 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.250 53 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.250 53 G C 0.230 175.302 174.900 0.286 0.000 1.269 53 G CA 0.553 45.721 45.100 0.115 0.000 0.919 53 G HN 1.272 nan 8.290 nan 0.000 0.574 54 R N -0.564 120.064 120.500 0.214 0.000 2.600 54 R HA 0.412 4.752 4.340 -0.000 0.000 0.392 54 R C 0.425 176.656 176.300 -0.116 0.000 1.032 54 R CA 0.172 56.349 56.100 0.128 0.000 1.139 54 R CB 0.305 30.658 30.300 0.087 0.000 1.400 54 R HN 0.369 nan 8.270 nan 0.000 0.566 55 N N 1.310 119.991 118.700 -0.031 0.000 2.642 55 N HA 0.163 4.903 4.740 -0.000 0.000 0.308 55 N C -1.379 174.114 175.510 -0.028 0.000 1.914 55 N CA -0.846 52.143 53.050 -0.102 0.000 0.893 55 N CB 0.314 38.788 38.487 -0.021 0.000 1.322 55 N HN 0.269 nan 8.380 nan 0.000 0.490 56 F N -1.419 118.541 119.950 0.016 0.000 2.541 56 F HA 0.874 5.401 4.527 -0.000 0.000 0.331 56 F C 0.954 176.774 175.800 0.032 0.000 1.057 56 F CA -1.566 56.446 58.000 0.020 0.000 0.975 56 F CB 0.156 39.168 39.000 0.019 0.000 1.246 56 F HN -0.052 nan 8.300 nan 0.000 0.484 57 G N 0.991 109.972 108.800 0.301 0.000 2.406 57 G HA2 0.377 4.337 3.960 -0.000 0.000 0.251 57 G HA3 0.377 4.337 3.960 -0.000 0.000 0.251 57 G C -0.532 174.578 174.900 0.350 0.000 1.271 57 G CA -0.527 44.702 45.100 0.215 0.000 0.859 57 G HN 0.774 nan 8.290 nan 0.000 0.540 58 S N 0.375 116.207 115.700 0.220 0.000 2.568 58 S HA 0.257 4.727 4.470 -0.000 0.000 0.282 58 S C -0.698 174.082 174.600 0.299 0.000 1.338 58 S CA 0.290 58.642 58.200 0.254 0.000 1.045 58 S CB 0.648 63.916 63.200 0.112 0.000 0.873 58 S HN 0.556 nan 8.310 nan 0.000 0.516 59 Y N 1.214 121.600 120.300 0.144 0.000 2.470 59 Y HA 0.488 5.038 4.550 -0.000 0.000 0.341 59 Y C -1.209 174.713 175.900 0.036 0.000 1.021 59 Y CA -0.834 57.319 58.100 0.089 0.000 1.025 59 Y CB 1.058 39.591 38.460 0.122 0.000 1.266 59 Y HN 0.376 nan 8.280 nan 0.000 0.448 60 V N 5.261 124.812 119.914 -0.605 0.000 2.370 60 V HA 0.408 4.528 4.120 -0.000 0.000 0.283 60 V C 0.028 175.656 176.094 -0.776 0.000 1.023 60 V CA -0.417 61.582 62.300 -0.502 0.000 0.857 60 V CB 1.350 32.961 31.823 -0.353 0.000 0.985 60 V HN 0.845 nan 8.190 nan 0.000 0.443 61 T N 2.508 116.847 114.554 -0.359 0.000 2.907 61 T HA 0.475 4.825 4.350 -0.000 0.000 0.284 61 T C 0.018 174.603 174.700 -0.191 0.000 1.004 61 T CA -0.574 61.471 62.100 -0.091 0.000 1.063 61 T CB 0.904 69.848 68.868 0.127 0.000 0.992 61 T HN 0.624 nan 8.240 nan 0.000 0.483 62 H N 0.938 120.014 119.070 0.011 0.000 2.509 62 H HA 0.225 4.781 4.556 -0.000 0.000 0.360 62 H C 0.467 175.822 175.328 0.045 0.000 1.398 62 H CA -0.424 55.633 56.048 0.016 0.000 1.429 62 H CB 0.532 30.310 29.762 0.026 0.000 1.611 62 H HN 0.811 nan 8.280 nan 0.000 0.606 63 E N 1.307 121.594 120.200 0.146 0.000 2.694 63 E HA -0.048 4.302 4.350 -0.000 0.000 0.250 63 E C -0.490 176.175 176.600 0.107 0.000 0.963 63 E CA -0.177 56.271 56.400 0.080 0.000 0.949 63 E CB 0.337 30.073 29.700 0.059 0.000 0.911 63 E HN 0.406 nan 8.360 nan 0.000 0.500 64 T N 4.890 119.501 114.554 0.095 0.000 2.930 64 T HA 0.084 4.434 4.350 -0.000 0.000 0.306 64 T C 0.735 175.492 174.700 0.094 0.000 1.045 64 T CA -0.646 61.545 62.100 0.152 0.000 1.134 64 T CB 1.148 70.119 68.868 0.172 0.000 0.961 64 T HN 0.421 nan 8.240 nan 0.000 0.545 65 K N 0.812 121.263 120.400 0.085 0.000 2.424 65 K HA 0.276 4.596 4.320 -0.000 0.000 0.198 65 K C 0.352 176.983 176.600 0.052 0.000 1.190 65 K CA 0.157 56.466 56.287 0.036 0.000 0.935 65 K CB 0.295 32.790 32.500 -0.009 0.000 1.087 65 K HN 0.477 nan 8.250 nan 0.000 0.524 66 N N -0.445 118.290 118.700 0.059 0.000 2.357 66 N HA 0.425 5.165 4.740 -0.000 0.000 0.284 66 N C -1.854 173.860 175.510 0.340 0.000 1.236 66 N CA -0.562 52.578 53.050 0.149 0.000 0.774 66 N CB 1.723 40.251 38.487 0.068 0.000 1.534 66 N HN -0.111 nan 8.380 nan 0.000 0.478 67 F N 1.608 121.693 119.950 0.225 0.000 2.654 67 F HA 0.601 5.128 4.527 -0.000 0.000 0.314 67 F C -1.793 174.160 175.800 0.255 0.000 1.116 67 F CA -0.672 57.480 58.000 0.254 0.000 1.017 67 F CB 1.005 40.096 39.000 0.152 0.000 1.285 67 F HN 0.380 nan 8.300 nan 0.000 0.448 68 I N 5.749 126.294 120.570 -0.041 0.000 2.722 68 I HA 0.421 4.590 4.170 -0.000 0.000 0.292 68 I C -2.351 173.791 176.117 0.041 0.000 1.267 68 I CA -0.730 60.640 61.300 0.116 0.000 1.036 68 I CB 1.975 40.059 38.000 0.140 0.000 1.281 68 I HN 0.626 nan 8.210 nan 0.000 0.423 69 Y N 8.919 129.278 120.300 0.098 0.000 2.346 69 Y HA 0.703 5.253 4.550 -0.000 0.000 0.332 69 Y C -1.669 174.378 175.900 0.245 0.000 0.985 69 Y CA -1.300 56.835 58.100 0.058 0.000 1.112 69 Y CB 1.171 39.704 38.460 0.122 0.000 1.170 69 Y HN 0.468 nan 8.280 nan 0.000 0.447 70 F N 3.103 122.811 119.950 -0.403 0.000 2.745 70 F HA 0.747 5.273 4.527 -0.000 0.000 0.316 70 F C -2.569 172.959 175.800 -0.454 0.000 1.155 70 F CA -1.911 55.897 58.000 -0.321 0.000 0.937 70 F CB 1.164 40.091 39.000 -0.122 0.000 1.361 70 F HN 0.223 nan 8.300 nan 0.000 0.472 71 Y N 1.623 121.850 120.300 -0.121 0.000 2.446 71 Y HA 0.672 5.222 4.550 -0.000 0.000 0.345 71 Y C -0.564 175.331 175.900 -0.009 0.000 0.984 71 Y CA -1.217 56.783 58.100 -0.166 0.000 1.058 71 Y CB 2.030 40.420 38.460 -0.116 0.000 1.220 71 Y HN 0.396 nan 8.280 nan 0.000 0.455 72 I N 3.555 124.150 120.570 0.042 0.000 2.371 72 I HA 0.353 4.523 4.170 -0.000 0.000 0.282 72 I C 0.876 177.050 176.117 0.095 0.000 1.031 72 I CA -0.208 61.148 61.300 0.093 0.000 1.180 72 I CB 0.285 38.316 38.000 0.053 0.000 1.336 72 I HN 0.902 nan 8.210 nan 0.000 0.467 73 G N 6.934 115.798 108.800 0.105 0.000 2.622 73 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.307 73 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.307 73 G C 0.591 175.566 174.900 0.125 0.000 1.226 73 G CA 0.316 45.466 45.100 0.084 0.000 0.997 73 G HN 0.589 nan 8.290 nan 0.000 0.551 74 Q N -0.366 119.498 119.800 0.107 0.000 2.444 74 Q HA 0.331 4.671 4.340 -0.000 0.000 0.206 74 Q C 0.596 176.743 176.000 0.244 0.000 0.948 74 Q CA 0.286 56.172 55.803 0.140 0.000 0.946 74 Q CB 0.560 29.345 28.738 0.078 0.000 1.027 74 Q HN 0.321 nan 8.270 nan 0.000 0.513 75 V N 1.625 121.645 119.914 0.176 0.000 2.364 75 V HA 0.370 4.490 4.120 -0.000 0.000 0.272 75 V C 0.100 176.082 176.094 -0.187 0.000 1.036 75 V CA -0.691 61.636 62.300 0.044 0.000 0.880 75 V CB 0.924 32.740 31.823 -0.010 0.000 0.991 75 V HN 0.162 nan 8.190 nan 0.000 0.460 76 A N 6.843 129.445 122.820 -0.363 0.000 2.388 76 A HA 0.765 5.085 4.320 -0.000 0.000 0.257 76 A C -0.380 176.838 177.584 -0.610 0.000 1.095 76 A CA -0.177 51.295 52.037 -0.942 0.000 0.791 76 A CB 0.159 18.816 19.000 -0.571 0.000 1.029 76 A HN 0.783 nan 8.150 nan 0.000 0.489 77 I N 1.978 122.064 120.570 -0.806 0.000 2.466 77 I HA 0.349 4.519 4.170 -0.000 0.000 0.289 77 I C -1.047 174.794 176.117 -0.459 0.000 1.026 77 I CA -0.561 60.326 61.300 -0.688 0.000 1.078 77 I CB 1.890 39.217 38.000 -1.122 0.000 1.249 77 I HN 0.539 nan 8.210 nan 0.000 0.429 78 L N 7.866 128.932 121.223 -0.262 0.000 2.349 78 L HA 0.687 5.027 4.340 -0.000 0.000 0.278 78 L C -1.616 175.202 176.870 -0.085 0.000 0.996 78 L CA -0.533 54.232 54.840 -0.126 0.000 0.825 78 L CB 1.619 43.608 42.059 -0.118 0.000 1.243 78 L HN 0.543 nan 8.230 nan 0.000 0.412 79 L N 6.836 128.025 121.223 -0.057 0.000 2.406 79 L HA 0.813 5.152 4.340 -0.000 0.000 0.272 79 L C -1.537 175.433 176.870 0.166 0.000 0.980 79 L CA -0.276 54.533 54.840 -0.051 0.000 0.831 79 L CB 1.441 43.383 42.059 -0.195 0.000 1.253 79 L HN 0.558 nan 8.230 nan 0.000 0.406 80 F N 2.060 122.101 119.950 0.151 0.000 2.631 80 F HA 0.663 5.190 4.527 -0.000 0.000 0.308 80 F C -1.138 174.669 175.800 0.011 0.000 1.097 80 F CA -1.074 56.998 58.000 0.119 0.000 0.952 80 F CB 1.460 40.477 39.000 0.029 0.000 1.307 80 F HN 0.481 nan 8.300 nan 0.000 0.450 81 K N 1.952 122.216 120.400 -0.227 0.000 2.244 81 K HA 0.773 5.093 4.320 -0.000 0.000 0.260 81 K C -1.046 175.531 176.600 -0.038 0.000 0.951 81 K CA -0.228 55.689 56.287 -0.616 0.000 0.826 81 K CB 1.548 33.278 32.500 -1.284 0.000 1.108 81 K HN 1.113 nan 8.250 nan 0.000 0.433 82 S N 1.544 117.312 115.700 0.112 0.000 2.643 82 S HA 0.512 4.982 4.470 -0.000 0.000 0.266 82 S C -0.344 174.459 174.600 0.338 0.000 1.130 82 S CA -0.856 57.511 58.200 0.279 0.000 0.817 82 S CB 0.589 64.074 63.200 0.474 0.000 1.107 82 S HN 0.674 nan 8.310 nan 0.000 0.471 83 G N 0.000 108.963 108.800 0.272 0.000 5.446 83 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 83 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 83 G CA 0.000 45.247 45.100 0.245 0.000 0.502 83 G HN 0.000 nan 8.290 nan 0.000 0.925