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 3ag3_1_T DATA FIRST_RESID 1 DATA SEQUENCE ASAAKGDHGG XGARTWRFLT FGLALPSVAL CTLNSWLHSG HRERPAFIPY DATA SEQUENCE HHLRIRTKPF SWGDGNHTFF HNPRVNPLPT GYEK 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 0.000 177.573 177.584 -0.019 0.000 1.274 1 A CA 0.000 52.029 52.037 -0.013 0.000 0.836 1 A CB 0.000 18.995 19.000 -0.009 0.000 0.831 2 S N -0.122 115.563 115.700 -0.025 0.000 2.539 2 S HA 0.448 4.918 4.470 -0.000 0.000 0.221 2 S C 1.538 176.125 174.600 -0.023 0.000 0.987 2 S CA 1.484 59.665 58.200 -0.033 0.000 0.929 2 S CB -0.408 62.763 63.200 -0.047 0.000 0.832 2 S HN 2.514 nan 8.310 nan 0.000 0.492 3 A N 0.965 123.773 122.820 -0.021 0.000 1.282 3 A HA -0.210 4.110 4.320 -0.000 0.000 0.226 3 A C 1.122 178.687 177.584 -0.031 0.000 0.465 3 A CA 1.319 53.341 52.037 -0.026 0.000 1.095 3 A CB -1.851 17.130 19.000 -0.031 0.000 1.470 3 A HN 1.791 nan 8.150 nan 0.000 0.723 4 A N -2.629 120.168 122.820 -0.039 0.000 2.265 4 A HA 0.443 4.763 4.320 -0.000 0.000 0.224 4 A C 0.211 177.764 177.584 -0.051 0.000 2.885 4 A CA 0.957 52.970 52.037 -0.039 0.000 1.763 4 A CB -0.737 18.243 19.000 -0.033 0.000 0.191 4 A HN 0.900 nan 8.150 nan 0.000 0.698 5 K N -2.001 118.362 120.400 -0.062 0.000 2.755 5 K HA 0.782 5.102 4.320 -0.000 0.000 0.309 5 K C 1.143 177.700 176.600 -0.071 0.000 0.972 5 K CA -0.156 56.077 56.287 -0.089 0.000 1.092 5 K CB 0.477 32.891 32.500 -0.143 0.000 3.486 5 K HN 0.709 nan 8.250 nan 0.000 1.168 6 G N 0.202 108.957 108.800 -0.075 0.000 4.073 6 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.183 6 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.183 6 G C 0.533 175.432 174.900 -0.001 0.000 0.873 6 G CA 0.731 45.811 45.100 -0.035 0.000 0.937 6 G HN 0.580 nan 8.290 nan 0.000 0.344 7 D N 0.825 121.185 120.400 -0.067 0.000 2.799 7 D HA -0.360 4.280 4.640 -0.000 0.000 0.309 7 D C 1.544 177.857 176.300 0.022 0.000 1.223 7 D CA 3.084 57.043 54.000 -0.069 0.000 1.133 7 D CB -0.477 40.218 40.800 -0.176 0.000 1.548 7 D HN 0.555 nan 8.370 nan 0.000 0.547 8 H N -2.143 116.880 119.070 -0.079 0.000 4.184 8 H HA -0.253 4.303 4.556 -0.000 0.000 0.200 8 H C 1.558 176.875 175.328 -0.019 0.000 0.912 8 H CA 1.442 57.464 56.048 -0.043 0.000 1.218 8 H CB -1.562 28.178 29.762 -0.036 0.000 1.119 8 H HN 0.375 nan 8.280 nan 0.000 0.340 9 G N -0.409 108.428 108.800 0.062 0.000 2.624 9 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.221 9 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.221 9 G C 0.919 175.839 174.900 0.033 0.000 1.169 9 G CA 1.452 46.575 45.100 0.039 0.000 0.771 9 G HN 0.859 nan 8.290 nan 0.000 0.598 13 A N -0.319 122.610 122.820 0.181 0.000 1.877 13 A HA 0.023 4.343 4.320 -0.000 0.000 0.216 13 A C 2.246 179.936 177.584 0.177 0.000 1.186 13 A CA 2.287 54.433 52.037 0.182 0.000 0.620 13 A CB -0.556 18.508 19.000 0.107 0.000 0.822 13 A HN 0.668 nan 8.150 nan 0.000 0.443 14 R N -0.886 119.690 120.500 0.127 0.000 2.096 14 R HA -0.148 4.192 4.340 -0.000 0.000 0.240 14 R C 2.159 178.542 176.300 0.139 0.000 1.139 14 R CA 2.209 58.379 56.100 0.116 0.000 0.952 14 R CB -0.585 29.767 30.300 0.086 0.000 0.854 14 R HN 0.506 nan 8.270 nan 0.000 0.436 15 T N -0.742 113.859 114.554 0.078 0.000 2.821 15 T HA -0.138 4.212 4.350 -0.000 0.000 0.267 15 T C 1.098 175.699 174.700 -0.165 0.000 1.046 15 T CA 1.452 63.518 62.100 -0.057 0.000 1.139 15 T CB -0.242 68.479 68.868 -0.246 0.000 0.871 15 T HN 0.448 nan 8.240 nan 0.000 0.454 16 W N 1.565 122.878 121.300 0.021 0.000 2.402 16 W HA 0.108 4.768 4.660 -0.000 0.000 0.286 16 W C 2.650 179.163 176.519 -0.009 0.000 1.221 16 W CA 0.167 57.505 57.345 -0.011 0.000 1.257 16 W CB -0.111 29.328 29.460 -0.035 0.000 1.120 16 W HN 0.059 nan 8.180 nan 0.000 0.551 17 R N 0.187 120.805 120.500 0.196 0.000 2.090 17 R HA -0.140 4.200 4.340 -0.000 0.000 0.228 17 R C 2.082 178.479 176.300 0.162 0.000 1.110 17 R CA 1.188 57.351 56.100 0.104 0.000 0.973 17 R CB -0.953 29.439 30.300 0.154 0.000 0.869 17 R HN 0.278 nan 8.270 nan 0.000 0.440 18 F N 1.035 120.998 119.950 0.021 0.000 2.171 18 F HA -0.196 4.331 4.527 -0.000 0.000 0.300 18 F C 1.864 177.643 175.800 -0.035 0.000 1.090 18 F CA 0.832 58.841 58.000 0.016 0.000 1.293 18 F CB 0.118 39.092 39.000 -0.043 0.000 1.013 18 F HN 0.031 nan 8.300 nan 0.000 0.486 19 L N -0.594 120.683 121.223 0.090 0.000 2.156 19 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 19 L C 2.306 179.188 176.870 0.019 0.000 1.095 19 L CA 1.241 56.054 54.840 -0.043 0.000 0.770 19 L CB -0.805 41.109 42.059 -0.241 0.000 0.914 19 L HN 0.078 nan 8.230 nan 0.000 0.439 20 T N -0.279 114.266 114.554 -0.014 0.000 2.674 20 T HA -0.169 4.181 4.350 -0.000 0.000 0.265 20 T C 1.532 176.138 174.700 -0.157 0.000 1.039 20 T CA 1.671 63.674 62.100 -0.162 0.000 1.150 20 T CB -0.317 68.314 68.868 -0.395 0.000 0.864 20 T HN 0.193 nan 8.240 nan 0.000 0.427 21 F N 0.431 120.437 119.950 0.093 0.000 2.615 21 F HA 0.249 4.776 4.527 -0.000 0.000 0.297 21 F C 2.477 178.324 175.800 0.079 0.000 1.124 21 F CA 0.142 58.181 58.000 0.064 0.000 1.451 21 F CB 0.068 39.087 39.000 0.033 0.000 1.103 21 F HN 0.236 nan 8.300 nan 0.000 0.569 22 G N -0.964 108.004 108.800 0.279 0.000 2.833 22 G HA2 0.076 4.036 3.960 -0.000 0.000 0.210 22 G HA3 0.076 4.036 3.960 -0.000 0.000 0.210 22 G C 1.067 176.046 174.900 0.131 0.000 1.139 22 G CA 0.319 45.568 45.100 0.249 0.000 0.771 22 G HN 0.238 nan 8.290 nan 0.000 0.535 23 L N -0.350 120.920 121.223 0.079 0.000 2.638 23 L HA 0.622 4.962 4.340 -0.000 0.000 0.195 23 L C 2.630 179.513 176.870 0.022 0.000 1.065 23 L CA 1.473 56.328 54.840 0.026 0.000 0.859 23 L CB -0.474 41.572 42.059 -0.022 0.000 1.269 23 L HN 0.036 nan 8.230 nan 0.000 0.484 24 A N 0.238 123.069 122.820 0.019 0.000 1.855 24 A HA -0.045 4.275 4.320 -0.000 0.000 0.215 24 A C 2.138 179.729 177.584 0.011 0.000 1.191 24 A CA 1.942 53.984 52.037 0.009 0.000 0.613 24 A CB -0.910 18.092 19.000 0.004 0.000 0.829 24 A HN 0.428 nan 8.150 nan 0.000 0.442 25 L N -0.646 120.594 121.223 0.029 0.000 2.056 25 L HA -0.097 4.243 4.340 -0.000 0.000 0.207 25 L C -0.467 176.428 176.870 0.043 0.000 1.078 25 L CA 1.251 56.119 54.840 0.047 0.000 0.749 25 L CB -1.570 40.553 42.059 0.106 0.000 0.901 25 L HN 0.234 nan 8.230 nan 0.000 0.433 26 P HA -0.134 nan 4.420 nan 0.000 0.215 26 P C 1.791 179.094 177.300 0.005 0.000 1.153 26 P CA 1.425 64.545 63.100 0.034 0.000 0.853 26 P CB 0.094 31.821 31.700 0.044 0.000 0.788 27 S N -0.731 114.969 115.700 -0.001 0.000 2.370 27 S HA -0.124 4.346 4.470 -0.000 0.000 0.226 27 S C 2.014 176.589 174.600 -0.042 0.000 1.033 27 S CA 1.322 59.508 58.200 -0.022 0.000 1.011 27 S CB -1.322 61.866 63.200 -0.020 0.000 0.852 27 S HN -0.031 nan 8.310 nan 0.000 0.457 28 V N 1.999 121.890 119.914 -0.038 0.000 2.407 28 V HA -0.190 3.930 4.120 -0.000 0.000 0.248 28 V C 2.645 178.689 176.094 -0.084 0.000 1.055 28 V CA 1.635 63.896 62.300 -0.065 0.000 1.049 28 V CB -1.219 30.576 31.823 -0.048 0.000 0.662 28 V HN 0.552 nan 8.190 nan 0.000 0.455 29 A N -0.384 122.407 122.820 -0.049 0.000 1.930 29 A HA -0.132 4.188 4.320 -0.000 0.000 0.217 29 A C 2.218 179.762 177.584 -0.067 0.000 1.175 29 A CA 1.638 53.645 52.037 -0.049 0.000 0.627 29 A CB -0.470 18.525 19.000 -0.009 0.000 0.815 29 A HN 0.490 nan 8.150 nan 0.000 0.443 30 L N -0.786 120.403 121.223 -0.057 0.000 2.017 30 L HA -0.252 4.088 4.340 -0.000 0.000 0.208 30 L C 2.677 179.484 176.870 -0.105 0.000 1.073 30 L CA 1.498 56.301 54.840 -0.063 0.000 0.745 30 L CB -0.592 41.440 42.059 -0.045 0.000 0.894 30 L HN 0.482 nan 8.230 nan 0.000 0.432 31 C N -1.111 118.114 119.300 -0.126 0.000 2.419 31 C HA -0.132 4.328 4.460 -0.000 0.000 0.281 31 C C 2.855 177.684 174.990 -0.269 0.000 1.336 31 C CA 1.170 60.084 59.018 -0.173 0.000 1.770 31 C CB -1.019 26.627 27.740 -0.157 0.000 1.929 31 C HN 0.529 nan 8.230 nan 0.000 0.509 32 T N 0.992 115.366 114.554 -0.300 0.000 2.857 32 T HA -0.075 4.275 4.350 -0.000 0.000 0.266 32 T C 1.855 176.327 174.700 -0.379 0.000 1.048 32 T CA 0.738 62.533 62.100 -0.507 0.000 1.139 32 T CB -0.229 68.399 68.868 -0.400 0.000 0.874 32 T HN 0.372 nan 8.240 nan 0.000 0.455 33 L N 2.206 123.330 121.223 -0.165 0.000 1.961 33 L HA -0.134 4.206 4.340 -0.000 0.000 0.210 33 L C 2.325 179.162 176.870 -0.055 0.000 1.072 33 L CA 1.841 56.652 54.840 -0.047 0.000 0.749 33 L CB -1.236 40.809 42.059 -0.024 0.000 0.889 33 L HN 0.353 nan 8.230 nan 0.000 0.432 34 N N -0.850 117.777 118.700 -0.122 0.000 2.096 34 N HA -0.234 4.506 4.740 -0.000 0.000 0.195 34 N C 1.730 177.083 175.510 -0.261 0.000 1.017 34 N CA 2.043 54.961 53.050 -0.220 0.000 0.870 34 N CB 0.178 38.519 38.487 -0.242 0.000 1.024 34 N HN 0.344 nan 8.380 nan 0.000 0.434 35 S N -0.468 115.112 115.700 -0.200 0.000 2.345 35 S HA -0.049 4.421 4.470 -0.000 0.000 0.219 35 S C 0.693 175.457 174.600 0.274 0.000 1.031 35 S CA 0.706 58.855 58.200 -0.084 0.000 0.984 35 S CB -0.307 62.635 63.200 -0.430 0.000 0.874 35 S HN 0.470 nan 8.310 nan 0.000 0.451 36 W N 1.334 122.632 121.300 -0.003 0.000 3.043 36 W HA 0.371 5.031 4.660 0.000 0.000 0.435 36 W C 0.569 177.110 176.519 0.036 0.000 0.851 36 W CA -0.586 56.767 57.345 0.014 0.000 2.031 36 W CB 0.107 29.570 29.460 0.005 0.000 0.919 36 W HN 0.268 nan 8.180 nan 0.000 0.796 37 L N -1.692 119.717 121.223 0.310 0.000 2.186 37 L HA 0.086 4.426 4.340 -0.000 0.000 0.182 37 L C 1.386 178.473 176.870 0.362 0.000 1.190 37 L CA 0.656 55.666 54.840 0.282 0.000 1.051 37 L CB -0.267 41.967 42.059 0.291 0.000 2.162 37 L HN -0.111 nan 8.230 nan 0.000 0.494 38 H N 0.110 119.240 119.070 0.100 0.000 2.572 38 H HA 0.333 4.889 4.556 -0.000 0.000 0.278 38 H C 0.960 176.348 175.328 0.099 0.000 1.050 38 H CA 0.218 56.316 56.048 0.082 0.000 1.168 38 H CB -1.003 28.801 29.762 0.069 0.000 1.316 38 H HN 0.294 nan 8.280 nan 0.000 0.610 39 S N -0.786 115.052 115.700 0.230 0.000 2.646 39 S HA 0.570 5.040 4.470 -0.000 0.000 0.273 39 S C 0.786 175.404 174.600 0.031 0.000 1.168 39 S CA -0.284 58.004 58.200 0.147 0.000 1.013 39 S CB 0.967 64.244 63.200 0.128 0.000 1.098 39 S HN 0.608 nan 8.310 nan 0.000 0.544 40 G N 0.215 108.973 108.800 -0.070 0.000 2.767 40 G HA2 -0.058 3.902 3.960 -0.000 0.000 0.686 40 G HA3 -0.058 3.902 3.960 -0.000 0.000 0.686 40 G C -0.844 173.999 174.900 -0.095 0.000 1.213 40 G CA -0.729 44.233 45.100 -0.230 0.000 0.803 40 G HN 0.962 nan 8.290 nan 0.000 0.603 41 H N 2.049 121.118 119.070 -0.002 0.000 3.026 41 H HA 0.229 4.785 4.556 -0.000 0.000 0.289 41 H C 1.519 176.851 175.328 0.006 0.000 1.022 41 H CA 0.229 56.278 56.048 0.001 0.000 1.477 41 H CB 0.397 30.153 29.762 -0.011 0.000 1.510 41 H HN 0.523 nan 8.280 nan 0.000 0.535 42 R N 1.996 122.578 120.500 0.137 0.000 2.537 42 R HA 0.000 4.340 4.340 -0.000 0.000 0.280 42 R C 0.780 177.120 176.300 0.067 0.000 1.058 42 R CA -0.169 55.980 56.100 0.083 0.000 1.057 42 R CB 0.746 31.091 30.300 0.076 0.000 0.973 42 R HN 0.586 nan 8.270 nan 0.000 0.438 43 E N 5.042 125.269 120.200 0.044 0.000 2.217 43 E HA -0.026 4.324 4.350 -0.000 0.000 0.279 43 E C -0.371 176.238 176.600 0.015 0.000 1.068 43 E CA -0.329 56.084 56.400 0.022 0.000 0.882 43 E CB 0.504 30.212 29.700 0.014 0.000 1.039 43 E HN 0.471 nan 8.360 nan 0.000 0.418 44 R N 4.437 124.929 120.500 -0.014 0.000 2.638 44 R HA 0.150 4.490 4.340 -0.000 0.000 0.268 44 R C -2.071 174.252 176.300 0.040 0.000 1.006 44 R CA -0.827 55.273 56.100 -0.000 0.000 1.088 44 R CB -0.424 29.813 30.300 -0.105 0.000 0.950 44 R HN 0.176 nan 8.270 nan 0.000 0.419 45 P HA 0.183 nan 4.420 nan 0.000 0.278 45 P C -0.830 176.598 177.300 0.214 0.000 1.258 45 P CA -0.644 62.545 63.100 0.147 0.000 0.811 45 P CB 0.822 32.616 31.700 0.157 0.000 1.063 46 A N 1.639 124.557 122.820 0.163 0.000 2.561 46 A HA 0.098 4.418 4.320 -0.000 0.000 0.234 46 A C -0.125 177.622 177.584 0.272 0.000 1.055 46 A CA -0.075 52.074 52.037 0.187 0.000 0.756 46 A CB -0.835 18.225 19.000 0.100 0.000 0.986 46 A HN 0.585 nan 8.150 nan 0.000 0.505 47 F N 2.444 122.505 119.950 0.185 0.000 2.427 47 F HA 0.597 5.124 4.527 -0.000 0.000 0.352 47 F C -0.191 175.584 175.800 -0.043 0.000 1.100 47 F CA -0.277 57.773 58.000 0.083 0.000 1.191 47 F CB 0.413 39.454 39.000 0.068 0.000 1.128 47 F HN 0.404 nan 8.300 nan 0.000 0.533 48 I N 8.175 128.143 120.570 -1.003 0.000 2.478 48 I HA 0.274 4.444 4.170 -0.000 0.000 0.287 48 I C -2.099 173.149 176.117 -1.449 0.000 1.042 48 I CA -2.047 58.619 61.300 -1.056 0.000 1.067 48 I CB 2.290 39.736 38.000 -0.924 0.000 1.233 48 I HN 0.441 nan 8.210 nan 0.000 0.431 49 P HA 0.070 nan 4.420 nan 0.000 0.225 49 P C -0.773 176.172 177.300 -0.591 0.000 1.768 49 P CA -0.166 62.474 63.100 -0.767 0.000 0.943 49 P CB -0.625 30.846 31.700 -0.383 0.000 1.936 50 Y N 0.741 120.799 120.300 -0.403 0.000 2.712 50 Y HA -0.073 4.477 4.550 0.000 0.000 0.333 50 Y C 2.284 178.018 175.900 -0.276 0.000 1.225 50 Y CA 0.524 58.486 58.100 -0.230 0.000 1.499 50 Y CB 0.061 38.433 38.460 -0.146 0.000 1.288 50 Y HN 0.336 nan 8.280 nan 0.000 0.575 51 H N 1.864 121.089 119.070 0.259 0.000 2.548 51 H HA -0.065 4.491 4.556 -0.000 0.000 0.268 51 H C 1.519 176.945 175.328 0.163 0.000 0.975 51 H CA 1.176 57.317 56.048 0.154 0.000 1.195 51 H CB 0.198 30.035 29.762 0.125 0.000 1.397 51 H HN 0.776 nan 8.280 nan 0.000 0.572 52 H N -0.624 118.529 119.070 0.137 0.000 2.539 52 H HA 0.217 4.773 4.556 -0.000 0.000 0.267 52 H C 0.398 175.759 175.328 0.054 0.000 0.982 52 H CA -0.030 56.059 56.048 0.069 0.000 1.146 52 H CB -0.078 29.696 29.762 0.020 0.000 1.382 52 H HN 0.146 nan 8.280 nan 0.000 0.577 53 L N 0.085 121.153 121.223 -0.259 0.000 2.301 53 L HA 0.425 4.765 4.340 -0.000 0.000 0.264 53 L C 0.335 177.178 176.870 -0.045 0.000 1.016 53 L CA -1.563 53.167 54.840 -0.183 0.000 0.821 53 L CB 1.460 43.365 42.059 -0.256 0.000 1.346 53 L HN -0.104 nan 8.230 nan 0.000 0.429 54 R N 0.670 121.174 120.500 0.008 0.000 3.322 54 R HA -0.138 4.202 4.340 -0.000 0.000 0.253 54 R C -0.562 175.757 176.300 0.030 0.000 0.987 54 R CA 0.325 56.451 56.100 0.043 0.000 0.666 54 R CB -1.939 28.391 30.300 0.049 0.000 1.072 54 R HN 0.319 nan 8.270 nan 0.000 0.447 55 I N 1.143 121.732 120.570 0.033 0.000 2.683 55 I HA -0.023 4.147 4.170 -0.000 0.000 0.286 55 I C 0.814 176.904 176.117 -0.044 0.000 1.175 55 I CA 0.665 61.971 61.300 0.009 0.000 1.429 55 I CB 0.418 38.431 38.000 0.022 0.000 1.371 55 I HN 0.145 nan 8.210 nan 0.000 0.569 56 R N 4.836 125.291 120.500 -0.073 0.000 2.472 56 R HA 0.218 4.558 4.340 -0.000 0.000 0.294 56 R C 0.694 176.911 176.300 -0.137 0.000 1.243 56 R CA -0.227 55.776 56.100 -0.161 0.000 1.023 56 R CB 1.153 31.363 30.300 -0.149 0.000 1.157 56 R HN 0.728 nan 8.270 nan 0.000 0.530 57 T N -1.927 112.534 114.554 -0.154 0.000 3.022 57 T HA 0.193 4.543 4.350 -0.000 0.000 0.250 57 T C 0.580 175.194 174.700 -0.144 0.000 1.060 57 T CA 0.185 62.216 62.100 -0.115 0.000 1.013 57 T CB 0.776 69.598 68.868 -0.076 0.000 0.982 57 T HN 0.342 nan 8.240 nan 0.000 0.508 58 K N 1.287 121.551 120.400 -0.226 0.000 2.557 58 K HA 0.518 4.838 4.320 -0.000 0.000 0.261 58 K C -3.302 173.081 176.600 -0.361 0.000 0.932 58 K CA -1.572 54.580 56.287 -0.225 0.000 0.829 58 K CB 1.654 34.047 32.500 -0.178 0.000 1.358 58 K HN -0.141 nan 8.250 nan 0.000 0.430 59 P HA 0.117 nan 4.420 nan 0.000 0.268 59 P C -0.841 176.191 177.300 -0.447 0.000 1.205 59 P CA -0.021 62.865 63.100 -0.356 0.000 0.771 59 P CB 0.223 31.803 31.700 -0.200 0.000 0.858 60 F N 0.210 119.905 119.950 -0.425 0.000 2.553 60 F HA -0.015 4.512 4.527 -0.000 0.000 0.356 60 F C 1.681 177.047 175.800 -0.723 0.000 1.142 60 F CA 0.462 57.974 58.000 -0.814 0.000 1.322 60 F CB 0.159 38.259 39.000 -1.500 0.000 1.126 60 F HN 0.243 nan 8.300 nan 0.000 0.599 61 S N 2.033 117.520 115.700 -0.356 0.000 2.859 61 S HA 0.078 4.548 4.470 -0.000 0.000 0.245 61 S C -0.935 173.784 174.600 0.199 0.000 1.008 61 S CA -0.282 57.915 58.200 -0.005 0.000 1.089 61 S CB -0.934 62.392 63.200 0.210 0.000 0.798 61 S HN 0.573 nan 8.310 nan 0.000 0.477 62 W N -2.068 119.317 121.300 0.141 0.000 2.988 62 W HA 0.703 5.363 4.660 -0.000 0.000 0.355 62 W C 0.453 176.991 176.519 0.032 0.000 1.233 62 W CA -0.571 56.810 57.345 0.060 0.000 1.176 62 W CB -0.200 29.269 29.460 0.016 0.000 1.477 62 W HN 0.171 nan 8.180 nan 0.000 0.582 63 G N 1.733 110.667 108.800 0.224 0.000 2.594 63 G HA2 -0.394 3.566 3.960 -0.000 0.000 0.297 63 G HA3 -0.394 3.566 3.960 -0.000 0.000 0.297 63 G C 0.350 175.258 174.900 0.014 0.000 1.273 63 G CA 1.423 46.577 45.100 0.090 0.000 0.974 63 G HN 1.346 nan 8.290 nan 0.000 0.552 64 D N 0.757 121.165 120.400 0.013 0.000 2.325 64 D HA 0.389 5.029 4.640 -0.000 0.000 0.225 64 D C 1.762 178.062 176.300 0.001 0.000 1.096 64 D CA 1.091 55.103 54.000 0.019 0.000 0.844 64 D CB -0.303 40.530 40.800 0.054 0.000 0.925 64 D HN 2.133 nan 8.370 nan 0.000 0.513 65 G N 0.883 109.653 108.800 -0.050 0.000 2.234 65 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.260 65 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.260 65 G C 0.872 175.776 174.900 0.006 0.000 0.987 65 G CA 0.338 45.377 45.100 -0.102 0.000 0.625 65 G HN 0.529 nan 8.290 nan 0.000 0.532 66 N N -0.170 118.585 118.700 0.091 0.000 2.197 66 N HA 0.255 4.995 4.740 -0.000 0.000 0.228 66 N C -0.067 175.429 175.510 -0.023 0.000 1.212 66 N CA -0.059 53.021 53.050 0.051 0.000 0.883 66 N CB 0.353 38.799 38.487 -0.068 0.000 1.107 66 N HN 0.537 nan 8.380 nan 0.000 0.519 67 H N -0.790 118.296 119.070 0.026 0.000 2.495 67 H HA 0.325 4.881 4.556 -0.000 0.000 0.348 67 H C 0.184 175.444 175.328 -0.113 0.000 1.113 67 H CA -0.640 55.343 56.048 -0.109 0.000 1.195 67 H CB 1.393 31.027 29.762 -0.213 0.000 1.521 67 H HN 0.059 nan 8.280 nan 0.000 0.509 68 T N -0.728 113.806 114.554 -0.034 0.000 2.748 68 T HA -0.024 4.326 4.350 -0.000 0.000 0.304 68 T C 1.265 175.984 174.700 0.032 0.000 1.041 68 T CA -0.414 61.548 62.100 -0.230 0.000 1.033 68 T CB 0.499 69.343 68.868 -0.041 0.000 0.995 68 T HN 0.510 nan 8.240 nan 0.000 0.536 69 F N 0.106 119.882 119.950 -0.291 0.000 2.171 69 F HA 0.191 4.718 4.527 0.000 0.000 0.300 69 F C 1.157 176.483 175.800 -0.789 0.000 1.090 69 F CA 0.935 58.441 58.000 -0.823 0.000 1.293 69 F CB -0.037 38.190 39.000 -1.289 0.000 1.013 69 F HN 0.561 nan 8.300 nan 0.000 0.486 70 F N -1.026 118.970 119.950 0.076 0.000 2.928 70 F HA 0.166 4.693 4.527 -0.000 0.000 0.337 70 F C 0.091 175.929 175.800 0.064 0.000 1.259 70 F CA -0.879 57.145 58.000 0.039 0.000 1.267 70 F CB -0.638 38.406 39.000 0.073 0.000 0.986 70 F HN -0.180 nan 8.300 nan 0.000 0.507 71 H N 1.580 120.716 119.070 0.109 0.000 2.928 71 H HA 0.069 4.625 4.556 -0.000 0.000 0.338 71 H C -0.155 175.241 175.328 0.112 0.000 1.047 71 H CA 0.378 56.496 56.048 0.117 0.000 1.435 71 H CB 0.540 30.397 29.762 0.158 0.000 1.428 71 H HN 0.186 nan 8.280 nan 0.000 0.590 72 N N 5.803 124.245 118.700 -0.430 0.000 2.524 72 N HA 0.208 4.948 4.740 -0.000 0.000 0.261 72 N C -2.254 172.963 175.510 -0.488 0.000 0.998 72 N CA -2.425 50.437 53.050 -0.313 0.000 0.915 72 N CB 1.605 40.012 38.487 -0.134 0.000 1.187 72 N HN 0.421 nan 8.380 nan 0.000 0.507 73 P HA -0.082 nan 4.420 nan 0.000 0.218 73 P C 1.291 178.579 177.300 -0.019 0.000 1.146 73 P CA 0.905 63.935 63.100 -0.115 0.000 0.813 73 P CB 0.427 32.159 31.700 0.053 0.000 0.778 74 R N -0.244 120.215 120.500 -0.068 0.000 2.092 74 R HA -0.048 4.292 4.340 -0.000 0.000 0.231 74 R C 1.598 177.895 176.300 -0.004 0.000 1.119 74 R CA 1.852 57.910 56.100 -0.070 0.000 0.970 74 R CB -0.351 29.859 30.300 -0.149 0.000 0.864 74 R HN 0.217 nan 8.270 nan 0.000 0.440 75 V N -3.400 116.534 119.914 0.033 0.000 3.502 75 V HA 0.298 4.418 4.120 -0.000 0.000 0.288 75 V C -0.307 175.906 176.094 0.197 0.000 1.461 75 V CA -0.418 61.972 62.300 0.151 0.000 1.029 75 V CB 0.391 32.242 31.823 0.047 0.000 0.843 75 V HN -0.022 nan 8.190 nan 0.000 0.438 76 N N 3.674 122.409 118.700 0.059 0.000 2.511 76 N HA 0.473 5.213 4.740 -0.000 0.000 0.249 76 N C -2.950 172.543 175.510 -0.028 0.000 0.971 76 N CA -1.240 51.815 53.050 0.008 0.000 0.938 76 N CB 1.770 40.242 38.487 -0.025 0.000 1.131 76 N HN 0.356 nan 8.380 nan 0.000 0.505 77 P HA 0.196 nan 4.420 nan 0.000 0.274 77 P C 0.099 177.245 177.300 -0.257 0.000 1.231 77 P CA -0.321 62.433 63.100 -0.577 0.000 0.790 77 P CB 1.463 32.489 31.700 -1.123 0.000 0.951 78 L N 2.967 124.010 121.223 -0.301 0.000 2.469 78 L HA 0.229 4.569 4.340 -0.000 0.000 0.253 78 L C -1.058 175.693 176.870 -0.198 0.000 1.143 78 L CA -2.066 52.635 54.840 -0.231 0.000 0.804 78 L CB -0.004 41.886 42.059 -0.281 0.000 1.214 78 L HN 0.197 nan 8.230 nan 0.000 0.476 79 P HA -0.161 nan 4.420 nan 0.000 0.218 79 P C 1.046 178.376 177.300 0.049 0.000 1.146 79 P CA 1.385 64.494 63.100 0.016 0.000 0.820 79 P CB 0.026 31.717 31.700 -0.015 0.000 0.778 80 T N -5.581 108.904 114.554 -0.115 0.000 3.086 80 T HA 0.521 4.871 4.350 -0.000 0.000 0.250 80 T C 0.834 175.285 174.700 -0.415 0.000 1.074 80 T CA 0.120 62.150 62.100 -0.116 0.000 0.988 80 T CB -0.030 68.781 68.868 -0.095 0.000 0.988 80 T HN 0.280 nan 8.240 nan 0.000 0.530 81 G N 0.341 108.554 108.800 -0.979 0.000 2.353 81 G HA2 0.119 4.079 3.960 -0.000 0.000 0.615 81 G HA3 0.119 4.079 3.960 -0.000 0.000 0.615 81 G C -1.330 173.071 174.900 -0.832 0.000 1.280 81 G CA -1.243 42.867 45.100 -1.650 0.000 1.000 81 G HN 0.233 nan 8.290 nan 0.000 0.516 82 Y N 1.569 121.554 120.300 -0.525 0.000 2.480 82 Y HA 0.379 4.929 4.550 -0.000 0.000 0.338 82 Y C 1.619 177.436 175.900 -0.138 0.000 1.220 82 Y CA 0.559 58.525 58.100 -0.224 0.000 1.430 82 Y CB 0.496 38.880 38.460 -0.127 0.000 1.311 82 Y HN 0.548 nan 8.280 nan 0.000 0.575 83 E N 1.980 122.254 120.200 0.122 0.000 2.392 83 E HA 0.089 4.439 4.350 -0.000 0.000 0.256 83 E C -0.221 176.427 176.600 0.080 0.000 1.145 83 E CA -0.869 55.587 56.400 0.095 0.000 0.929 83 E CB 0.572 30.364 29.700 0.154 0.000 0.998 83 E HN 0.380 nan 8.360 nan 0.000 0.442 84 K N 0.000 120.432 120.400 0.053 0.000 2.780 84 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 84 K CA 0.000 56.306 56.287 0.031 0.000 0.838 84 K CB 0.000 32.514 32.500 0.024 0.000 1.064 84 K HN 0.000 nan 8.250 nan 0.000 0.543