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 2dys_1_G 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 0.000 177.564 177.584 -0.034 0.000 1.274 1 A CA 0.000 52.024 52.037 -0.022 0.000 0.836 1 A CB 0.000 18.991 19.000 -0.015 0.000 0.831 2 S N -1.264 114.410 115.700 -0.042 0.000 2.787 2 S HA 0.527 4.997 4.470 -0.000 0.000 0.255 2 S C 0.966 175.534 174.600 -0.052 0.000 1.051 2 S CA 1.603 59.764 58.200 -0.065 0.000 1.124 2 S CB -0.478 62.674 63.200 -0.080 0.000 1.104 2 S HN 2.646 nan 8.310 nan 0.000 0.623 3 A N 1.206 124.004 122.820 -0.037 0.000 2.344 3 A HA 0.008 4.328 4.320 -0.000 0.000 0.305 3 A C 1.149 178.710 177.584 -0.039 0.000 2.061 3 A CA 1.212 53.228 52.037 -0.035 0.000 1.029 3 A CB -1.991 16.985 19.000 -0.040 0.000 1.432 3 A HN 1.933 nan 8.150 nan 0.000 0.678 4 A N -2.688 120.105 122.820 -0.047 0.000 2.410 4 A HA 0.331 4.651 4.320 -0.000 0.000 0.220 4 A C 0.703 178.256 177.584 -0.053 0.000 2.887 4 A CA 1.138 53.149 52.037 -0.044 0.000 1.569 4 A CB -0.656 18.322 19.000 -0.038 0.000 0.172 4 A HN 0.801 nan 8.150 nan 0.000 0.550 5 K N -0.958 119.402 120.400 -0.067 0.000 4.253 5 K HA 0.687 5.007 4.320 -0.000 0.000 0.209 5 K C 1.384 177.944 176.600 -0.066 0.000 1.106 5 K CA 0.159 56.396 56.287 -0.084 0.000 1.876 5 K CB 0.243 32.660 32.500 -0.138 0.000 2.732 5 K HN 0.502 nan 8.250 nan 0.000 0.648 6 G N -0.322 108.439 108.800 -0.065 0.000 4.262 6 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.140 6 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.140 6 G C 0.349 175.263 174.900 0.023 0.000 1.200 6 G CA 0.739 45.822 45.100 -0.027 0.000 1.048 6 G HN 0.571 nan 8.290 nan 0.000 0.358 7 D N 0.417 120.810 120.400 -0.011 0.000 1.960 7 D HA -0.429 4.211 4.640 -0.000 0.000 0.615 7 D C 1.431 177.775 176.300 0.074 0.000 0.604 7 D CA 3.418 57.418 54.000 -0.000 0.000 1.677 7 D CB -0.806 39.946 40.800 -0.081 0.000 0.179 7 D HN 0.667 nan 8.370 nan 0.000 0.209 8 H N -2.473 116.563 119.070 -0.058 0.000 4.184 8 H HA -0.227 4.329 4.556 -0.000 0.000 0.200 8 H C 1.435 176.760 175.328 -0.005 0.000 0.912 8 H CA 1.739 57.771 56.048 -0.027 0.000 1.218 8 H CB -1.465 28.282 29.762 -0.024 0.000 1.119 8 H HN 0.368 nan 8.280 nan 0.000 0.340 9 G N -0.660 108.184 108.800 0.074 0.000 2.509 9 G HA2 0.319 4.279 3.960 -0.000 0.000 0.218 9 G HA3 0.319 4.279 3.960 -0.000 0.000 0.218 9 G C 0.806 175.726 174.900 0.033 0.000 1.124 9 G CA 0.918 46.048 45.100 0.051 0.000 0.776 9 G HN 0.826 nan 8.290 nan 0.000 0.547 13 A N -0.407 122.517 122.820 0.173 0.000 1.978 13 A HA -0.026 4.294 4.320 -0.000 0.000 0.220 13 A C 2.210 179.898 177.584 0.174 0.000 1.170 13 A CA 2.267 54.411 52.037 0.179 0.000 0.636 13 A CB -0.408 18.656 19.000 0.107 0.000 0.810 13 A HN 0.619 nan 8.150 nan 0.000 0.448 14 R N -0.923 119.655 120.500 0.130 0.000 2.075 14 R HA -0.100 4.240 4.340 -0.000 0.000 0.232 14 R C 2.122 178.508 176.300 0.143 0.000 1.126 14 R CA 1.881 58.051 56.100 0.116 0.000 0.963 14 R CB -0.469 29.880 30.300 0.080 0.000 0.858 14 R HN 0.501 nan 8.270 nan 0.000 0.435 15 T N -0.456 114.156 114.554 0.096 0.000 2.746 15 T HA -0.162 4.188 4.350 -0.000 0.000 0.267 15 T C 1.118 175.728 174.700 -0.150 0.000 1.039 15 T CA 1.542 63.629 62.100 -0.021 0.000 1.142 15 T CB -0.288 68.469 68.868 -0.185 0.000 0.866 15 T HN 0.448 nan 8.240 nan 0.000 0.444 16 W N 1.523 122.844 121.300 0.036 0.000 2.465 16 W HA 0.112 4.772 4.660 -0.000 0.000 0.268 16 W C 2.655 179.174 176.519 -0.001 0.000 1.242 16 W CA 0.084 57.428 57.345 -0.002 0.000 1.248 16 W CB -0.089 29.354 29.460 -0.028 0.000 1.118 16 W HN 0.055 nan 8.180 nan 0.000 0.587 17 R N 0.128 120.746 120.500 0.197 0.000 2.093 17 R HA -0.103 4.237 4.340 -0.000 0.000 0.224 17 R C 2.073 178.491 176.300 0.197 0.000 1.101 17 R CA 1.022 57.200 56.100 0.131 0.000 0.979 17 R CB -1.016 29.393 30.300 0.182 0.000 0.877 17 R HN 0.281 nan 8.270 nan 0.000 0.441 18 F N 1.266 121.234 119.950 0.030 0.000 2.126 18 F HA -0.231 4.296 4.527 -0.000 0.000 0.299 18 F C 1.932 177.717 175.800 -0.024 0.000 1.096 18 F CA 0.934 58.949 58.000 0.024 0.000 1.255 18 F CB 0.060 39.039 39.000 -0.035 0.000 0.997 18 F HN 0.016 nan 8.300 nan 0.000 0.479 19 L N -0.370 120.885 121.223 0.053 0.000 2.093 19 L HA -0.205 4.135 4.340 -0.000 0.000 0.208 19 L C 2.311 179.169 176.870 -0.020 0.000 1.085 19 L CA 1.492 56.272 54.840 -0.100 0.000 0.755 19 L CB -0.979 40.913 42.059 -0.278 0.000 0.904 19 L HN 0.121 nan 8.230 nan 0.000 0.435 20 T N -0.323 114.202 114.554 -0.050 0.000 2.708 20 T HA -0.155 4.195 4.350 -0.000 0.000 0.266 20 T C 1.571 176.134 174.700 -0.228 0.000 1.037 20 T CA 1.614 63.586 62.100 -0.213 0.000 1.146 20 T CB -0.315 68.274 68.868 -0.465 0.000 0.865 20 T HN 0.189 nan 8.240 nan 0.000 0.435 21 F N 0.578 120.591 119.950 0.105 0.000 2.473 21 F HA 0.258 4.785 4.527 -0.000 0.000 0.294 21 F C 2.590 178.451 175.800 0.101 0.000 1.103 21 F CA 0.206 58.258 58.000 0.086 0.000 1.442 21 F CB -0.067 38.973 39.000 0.067 0.000 1.097 21 F HN 0.224 nan 8.300 nan 0.000 0.547 22 G N -0.765 108.221 108.800 0.310 0.000 2.662 22 G HA2 0.053 4.013 3.960 -0.000 0.000 0.212 22 G HA3 0.053 4.013 3.960 -0.000 0.000 0.212 22 G C 1.103 176.067 174.900 0.106 0.000 1.141 22 G CA 0.549 45.801 45.100 0.252 0.000 0.797 22 G HN 0.259 nan 8.290 nan 0.000 0.531 23 L N -0.671 120.583 121.223 0.051 0.000 2.691 23 L HA 0.635 4.975 4.340 -0.000 0.000 0.185 23 L C 2.677 179.551 176.870 0.006 0.000 1.081 23 L CA 1.361 56.202 54.840 0.001 0.000 0.865 23 L CB -0.670 41.356 42.059 -0.055 0.000 1.370 23 L HN 0.029 nan 8.230 nan 0.000 0.488 24 A N 0.723 123.542 122.820 -0.001 0.000 1.849 24 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 24 A C 2.175 179.762 177.584 0.004 0.000 1.202 24 A CA 2.527 54.562 52.037 -0.004 0.000 0.629 24 A CB -1.259 17.732 19.000 -0.014 0.000 0.834 24 A HN 0.483 nan 8.150 nan 0.000 0.447 25 L N -0.674 120.559 121.223 0.018 0.000 2.083 25 L HA -0.118 4.222 4.340 -0.000 0.000 0.209 25 L C -0.461 176.440 176.870 0.051 0.000 1.083 25 L CA 1.376 56.245 54.840 0.048 0.000 0.752 25 L CB -1.469 40.657 42.059 0.111 0.000 0.899 25 L HN 0.261 nan 8.230 nan 0.000 0.433 26 P HA -0.102 nan 4.420 nan 0.000 0.217 26 P C 1.753 179.062 177.300 0.015 0.000 1.150 26 P CA 1.251 64.378 63.100 0.044 0.000 0.832 26 P CB 0.122 31.854 31.700 0.052 0.000 0.787 27 S N -0.858 114.845 115.700 0.005 0.000 2.382 27 S HA -0.096 4.374 4.470 -0.000 0.000 0.228 27 S C 1.950 176.533 174.600 -0.028 0.000 1.027 27 S CA 1.072 59.264 58.200 -0.013 0.000 0.991 27 S CB -1.118 62.073 63.200 -0.015 0.000 0.823 27 S HN -0.024 nan 8.310 nan 0.000 0.469 28 V N 1.782 121.683 119.914 -0.022 0.000 2.515 28 V HA -0.127 3.993 4.120 -0.000 0.000 0.250 28 V C 2.543 178.608 176.094 -0.048 0.000 1.058 28 V CA 1.532 63.809 62.300 -0.040 0.000 1.064 28 V CB -1.067 30.742 31.823 -0.024 0.000 0.675 28 V HN 0.533 nan 8.190 nan 0.000 0.461 29 A N -0.332 122.476 122.820 -0.021 0.000 1.929 29 A HA -0.062 4.258 4.320 -0.000 0.000 0.216 29 A C 2.188 179.749 177.584 -0.038 0.000 1.176 29 A CA 1.338 53.365 52.037 -0.018 0.000 0.628 29 A CB -0.392 18.615 19.000 0.012 0.000 0.816 29 A HN 0.483 nan 8.150 nan 0.000 0.444 30 L N -0.861 120.339 121.223 -0.037 0.000 2.056 30 L HA -0.221 4.119 4.340 -0.000 0.000 0.207 30 L C 2.563 179.381 176.870 -0.087 0.000 1.078 30 L CA 1.188 55.999 54.840 -0.048 0.000 0.749 30 L CB -0.540 41.498 42.059 -0.034 0.000 0.901 30 L HN 0.459 nan 8.230 nan 0.000 0.433 31 C N -1.044 118.194 119.300 -0.103 0.000 2.432 31 C HA -0.104 4.356 4.460 -0.000 0.000 0.280 31 C C 2.830 177.681 174.990 -0.232 0.000 1.353 31 C CA 1.066 59.993 59.018 -0.151 0.000 1.766 31 C CB -0.871 26.787 27.740 -0.136 0.000 1.924 31 C HN 0.509 nan 8.230 nan 0.000 0.509 32 T N 0.913 115.336 114.554 -0.217 0.000 2.942 32 T HA -0.054 4.296 4.350 -0.000 0.000 0.265 32 T C 1.826 176.382 174.700 -0.240 0.000 1.062 32 T CA 0.646 62.551 62.100 -0.326 0.000 1.139 32 T CB -0.173 68.576 68.868 -0.197 0.000 0.883 32 T HN 0.351 nan 8.240 nan 0.000 0.468 33 L N 2.273 123.424 121.223 -0.121 0.000 1.973 33 L HA -0.070 4.270 4.340 -0.000 0.000 0.208 33 L C 2.283 179.093 176.870 -0.100 0.000 1.073 33 L CA 1.798 56.606 54.840 -0.053 0.000 0.746 33 L CB -1.234 40.802 42.059 -0.038 0.000 0.891 33 L HN 0.302 nan 8.230 nan 0.000 0.433 34 N N -0.611 117.984 118.700 -0.176 0.000 2.036 34 N HA -0.214 4.526 4.740 -0.000 0.000 0.195 34 N C 1.726 177.008 175.510 -0.380 0.000 1.037 34 N CA 2.108 54.966 53.050 -0.320 0.000 0.855 34 N CB 0.146 38.454 38.487 -0.299 0.000 1.033 34 N HN 0.319 nan 8.380 nan 0.000 0.423 35 S N -0.271 115.246 115.700 -0.305 0.000 2.356 35 S HA -0.098 4.372 4.470 -0.000 0.000 0.223 35 S C 0.575 175.197 174.600 0.038 0.000 1.032 35 S CA 0.890 58.928 58.200 -0.270 0.000 1.005 35 S CB -0.343 62.517 63.200 -0.568 0.000 0.867 35 S HN 0.481 nan 8.310 nan 0.000 0.449 36 W N 1.463 122.731 121.300 -0.054 0.000 2.136 36 W HA 0.468 5.128 4.660 -0.000 0.000 0.436 36 W C 0.707 177.212 176.519 -0.024 0.000 0.624 36 W CA -0.570 56.761 57.345 -0.023 0.000 2.276 36 W CB 0.106 29.556 29.460 -0.016 0.000 1.277 36 W HN 0.261 nan 8.180 nan 0.000 0.595 37 L N -1.231 120.121 121.223 0.214 0.000 2.304 37 L HA 0.106 4.446 4.340 -0.000 0.000 0.247 37 L C 1.343 178.376 176.870 0.272 0.000 1.110 37 L CA 0.607 55.540 54.840 0.155 0.000 1.249 37 L CB -0.004 42.080 42.059 0.041 0.000 2.495 37 L HN -0.066 nan 8.230 nan 0.000 0.543 38 H N 0.155 119.289 119.070 0.106 0.000 2.539 38 H HA 0.400 4.956 4.556 -0.000 0.000 0.269 38 H C 1.639 177.034 175.328 0.112 0.000 0.980 38 H CA 0.340 56.438 56.048 0.084 0.000 1.152 38 H CB -0.404 29.393 29.762 0.059 0.000 1.407 38 H HN 0.464 nan 8.280 nan 0.000 0.564 39 S N -0.094 115.772 115.700 0.277 0.000 2.118 39 S HA 0.178 4.648 4.470 -0.000 0.000 0.160 39 S C 0.983 175.681 174.600 0.163 0.000 1.407 39 S CA 0.008 58.359 58.200 0.252 0.000 2.425 39 S CB -0.836 62.551 63.200 0.312 0.000 0.270 39 S HN 0.571 nan 8.310 nan 0.000 0.349 40 G N 1.483 110.342 108.800 0.098 0.000 3.347 40 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.597 40 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.597 40 G C -0.623 174.352 174.900 0.125 0.000 0.831 40 G CA -0.217 44.899 45.100 0.027 0.000 0.778 40 G HN 0.893 nan 8.290 nan 0.000 0.459 41 H N 1.934 121.018 119.070 0.024 0.000 3.216 41 H HA 0.070 4.626 4.556 -0.000 0.000 0.283 41 H C 1.552 176.892 175.328 0.019 0.000 0.921 41 H CA 0.593 56.653 56.048 0.019 0.000 1.419 41 H CB 0.307 30.070 29.762 0.002 0.000 1.460 41 H HN 0.531 nan 8.280 nan 0.000 0.553 42 R N 2.637 123.224 120.500 0.144 0.000 2.308 42 R HA 0.043 4.383 4.340 -0.000 0.000 0.305 42 R C 0.582 176.920 176.300 0.063 0.000 1.053 42 R CA -0.639 55.513 56.100 0.087 0.000 0.957 42 R CB 1.086 31.429 30.300 0.072 0.000 1.022 42 R HN 0.623 nan 8.270 nan 0.000 0.461 43 E N 5.036 125.266 120.200 0.048 0.000 2.905 43 E HA -0.140 4.210 4.350 -0.000 0.000 0.240 43 E C -0.174 176.438 176.600 0.020 0.000 0.990 43 E CA 0.320 56.735 56.400 0.025 0.000 0.954 43 E CB 0.311 30.024 29.700 0.022 0.000 0.908 43 E HN 0.424 nan 8.360 nan 0.000 0.532 44 R N 5.224 125.717 120.500 -0.013 0.000 2.583 44 R HA 0.136 4.476 4.340 -0.000 0.000 0.274 44 R C -2.021 174.307 176.300 0.047 0.000 0.998 44 R CA -0.947 55.153 56.100 -0.000 0.000 1.081 44 R CB -0.202 30.019 30.300 -0.131 0.000 0.940 44 R HN 0.186 nan 8.270 nan 0.000 0.413 45 P HA 0.080 nan 4.420 nan 0.000 0.274 45 P C -0.560 176.889 177.300 0.247 0.000 1.231 45 P CA -0.370 62.828 63.100 0.163 0.000 0.790 45 P CB 0.894 32.695 31.700 0.169 0.000 0.951 46 A N 3.019 125.955 122.820 0.193 0.000 2.531 46 A HA 0.105 4.425 4.320 -0.000 0.000 0.236 46 A C -0.079 177.682 177.584 0.294 0.000 1.062 46 A CA -0.204 51.969 52.037 0.227 0.000 0.760 46 A CB -0.635 18.443 19.000 0.130 0.000 0.995 46 A HN 0.603 nan 8.150 nan 0.000 0.501 47 F N 2.161 122.222 119.950 0.184 0.000 2.427 47 F HA 0.585 5.112 4.527 -0.000 0.000 0.352 47 F C -0.221 175.543 175.800 -0.060 0.000 1.100 47 F CA -0.214 57.805 58.000 0.031 0.000 1.191 47 F CB 0.422 39.401 39.000 -0.035 0.000 1.128 47 F HN 0.395 nan 8.300 nan 0.000 0.533 48 I N 7.840 127.886 120.570 -0.873 0.000 2.478 48 I HA 0.259 4.429 4.170 -0.000 0.000 0.287 48 I C -2.189 173.165 176.117 -1.272 0.000 1.042 48 I CA -2.002 58.728 61.300 -0.949 0.000 1.067 48 I CB 2.053 39.505 38.000 -0.913 0.000 1.233 48 I HN 0.445 nan 8.210 nan 0.000 0.431 49 P HA 0.019 nan 4.420 nan 0.000 0.262 49 P C -0.782 176.237 177.300 -0.469 0.000 1.647 49 P CA -0.068 62.590 63.100 -0.737 0.000 0.865 49 P CB -0.661 30.791 31.700 -0.414 0.000 1.834 50 Y N 0.380 120.494 120.300 -0.311 0.000 2.810 50 Y HA -0.113 4.437 4.550 -0.000 0.000 0.332 50 Y C 2.219 178.035 175.900 -0.140 0.000 1.243 50 Y CA 0.551 58.591 58.100 -0.099 0.000 1.537 50 Y CB -0.071 38.342 38.460 -0.078 0.000 1.265 50 Y HN 0.345 nan 8.280 nan 0.000 0.572 51 H N 2.126 121.360 119.070 0.273 0.000 2.524 51 H HA -0.097 4.459 4.556 -0.000 0.000 0.282 51 H C 1.531 176.957 175.328 0.164 0.000 1.016 51 H CA 1.509 57.656 56.048 0.165 0.000 1.270 51 H CB 0.261 30.101 29.762 0.130 0.000 1.394 51 H HN 0.781 nan 8.280 nan 0.000 0.568 52 H N -0.844 118.308 119.070 0.136 0.000 2.539 52 H HA 0.224 4.780 4.556 -0.000 0.000 0.267 52 H C 0.615 175.973 175.328 0.049 0.000 0.982 52 H CA -0.053 56.036 56.048 0.068 0.000 1.146 52 H CB -0.118 29.659 29.762 0.025 0.000 1.382 52 H HN 0.153 nan 8.280 nan 0.000 0.577 53 L N 0.083 121.118 121.223 -0.314 0.000 2.286 53 L HA 0.408 4.748 4.340 -0.000 0.000 0.265 53 L C 0.471 177.298 176.870 -0.071 0.000 1.012 53 L CA -1.554 53.155 54.840 -0.218 0.000 0.818 53 L CB 1.229 43.124 42.059 -0.274 0.000 1.337 53 L HN -0.087 nan 8.230 nan 0.000 0.438 54 R N 0.737 121.232 120.500 -0.009 0.000 3.322 54 R HA -0.147 4.193 4.340 -0.000 0.000 0.253 54 R C -0.532 175.774 176.300 0.009 0.000 0.987 54 R CA 0.280 56.398 56.100 0.031 0.000 0.666 54 R CB -1.926 28.399 30.300 0.042 0.000 1.072 54 R HN 0.286 nan 8.270 nan 0.000 0.447 55 I N 0.978 121.556 120.570 0.012 0.000 2.710 55 I HA -0.034 4.136 4.170 -0.000 0.000 0.286 55 I C 0.845 176.919 176.117 -0.072 0.000 1.181 55 I CA 0.779 62.072 61.300 -0.013 0.000 1.430 55 I CB 0.410 38.414 38.000 0.007 0.000 1.367 55 I HN 0.175 nan 8.210 nan 0.000 0.577 56 R N 4.486 124.924 120.500 -0.103 0.000 2.797 56 R HA 0.185 4.525 4.340 -0.000 0.000 0.274 56 R C 0.563 176.773 176.300 -0.148 0.000 1.652 56 R CA -0.200 55.787 56.100 -0.189 0.000 1.175 56 R CB 1.111 31.304 30.300 -0.178 0.000 1.283 56 R HN 0.749 nan 8.270 nan 0.000 0.513 57 T N -2.102 112.357 114.554 -0.157 0.000 3.014 57 T HA 0.197 4.547 4.350 -0.000 0.000 0.250 57 T C 0.574 175.196 174.700 -0.130 0.000 1.060 57 T CA 0.175 62.210 62.100 -0.108 0.000 1.040 57 T CB 0.810 69.635 68.868 -0.072 0.000 0.971 57 T HN 0.329 nan 8.240 nan 0.000 0.497 58 K N 1.718 121.996 120.400 -0.205 0.000 2.569 58 K HA 0.445 4.765 4.320 -0.000 0.000 0.259 58 K C -3.155 173.241 176.600 -0.340 0.000 0.932 58 K CA -1.538 54.626 56.287 -0.204 0.000 0.833 58 K CB 1.855 34.267 32.500 -0.146 0.000 1.340 58 K HN -0.110 nan 8.250 nan 0.000 0.429 59 P HA 0.102 nan 4.420 nan 0.000 0.271 59 P C -0.619 176.453 177.300 -0.380 0.000 1.218 59 P CA -0.035 62.855 63.100 -0.349 0.000 0.780 59 P CB 0.303 31.888 31.700 -0.192 0.000 0.901 60 F N 0.284 119.978 119.950 -0.426 0.000 2.553 60 F HA -0.023 4.504 4.527 -0.000 0.000 0.356 60 F C 1.874 177.334 175.800 -0.566 0.000 1.142 60 F CA 0.161 57.692 58.000 -0.782 0.000 1.322 60 F CB 0.122 38.193 39.000 -1.548 0.000 1.126 60 F HN 0.249 nan 8.300 nan 0.000 0.599 61 S N 1.946 117.596 115.700 -0.082 0.000 2.851 61 S HA 0.016 4.486 4.470 -0.000 0.000 0.227 61 S C -0.788 174.040 174.600 0.380 0.000 0.958 61 S CA -0.160 58.155 58.200 0.191 0.000 0.990 61 S CB -0.953 62.430 63.200 0.304 0.000 0.790 61 S HN 0.586 nan 8.310 nan 0.000 0.509 62 W N -2.021 119.365 121.300 0.143 0.000 3.042 62 W HA 0.699 5.359 4.660 -0.000 0.000 0.342 62 W C 0.492 177.034 176.519 0.039 0.000 1.240 62 W CA -0.557 56.824 57.345 0.061 0.000 1.166 62 W CB -0.108 29.363 29.460 0.019 0.000 1.469 62 W HN 0.138 nan 8.180 nan 0.000 0.579 63 G N 1.823 110.763 108.800 0.233 0.000 2.614 63 G HA2 -0.419 3.541 3.960 -0.000 0.000 0.303 63 G HA3 -0.419 3.541 3.960 -0.000 0.000 0.303 63 G C 0.472 175.398 174.900 0.044 0.000 1.270 63 G CA 1.475 46.631 45.100 0.093 0.000 0.988 63 G HN 1.339 nan 8.290 nan 0.000 0.551 64 D N 1.207 121.639 120.400 0.052 0.000 2.328 64 D HA 0.367 5.007 4.640 -0.000 0.000 0.221 64 D C 1.760 178.065 176.300 0.009 0.000 1.072 64 D CA 1.065 55.091 54.000 0.043 0.000 0.850 64 D CB -0.472 40.377 40.800 0.081 0.000 0.922 64 D HN 2.180 nan 8.370 nan 0.000 0.516 65 G N 0.830 109.612 108.800 -0.029 0.000 2.155 65 G HA2 -0.385 3.575 3.960 -0.000 0.000 0.257 65 G HA3 -0.385 3.575 3.960 -0.000 0.000 0.257 65 G C 0.843 175.715 174.900 -0.046 0.000 0.983 65 G CA 0.488 45.533 45.100 -0.091 0.000 0.676 65 G HN 0.522 nan 8.290 nan 0.000 0.528 66 N N -0.754 117.954 118.700 0.013 0.000 2.159 66 N HA 0.188 4.928 4.740 -0.000 0.000 0.217 66 N C 0.161 175.596 175.510 -0.125 0.000 1.223 66 N CA -0.002 53.012 53.050 -0.059 0.000 0.896 66 N CB 0.480 38.864 38.487 -0.172 0.000 1.064 66 N HN 0.543 nan 8.380 nan 0.000 0.518 67 H N -0.382 118.676 119.070 -0.019 0.000 2.476 67 H HA 0.285 4.841 4.556 -0.000 0.000 0.328 67 H C 0.283 175.561 175.328 -0.082 0.000 1.073 67 H CA -0.561 55.410 56.048 -0.129 0.000 1.229 67 H CB 1.200 30.813 29.762 -0.250 0.000 1.432 67 H HN 0.048 nan 8.280 nan 0.000 0.477 68 T N -0.407 114.217 114.554 0.117 0.000 2.802 68 T HA -0.055 4.295 4.350 -0.000 0.000 0.305 68 T C 1.375 176.235 174.700 0.265 0.000 1.053 68 T CA -0.388 61.697 62.100 -0.025 0.000 1.058 68 T CB 0.473 69.448 68.868 0.179 0.000 0.988 68 T HN 0.508 nan 8.240 nan 0.000 0.539 69 F N 0.431 120.462 119.950 0.136 0.000 2.095 69 F HA 0.070 4.597 4.527 -0.000 0.000 0.298 69 F C 1.212 176.795 175.800 -0.361 0.000 1.104 69 F CA 1.344 59.207 58.000 -0.229 0.000 1.232 69 F CB -0.103 38.583 39.000 -0.522 0.000 0.987 69 F HN 0.542 nan 8.300 nan 0.000 0.475 70 F N -1.001 119.062 119.950 0.187 0.000 2.942 70 F HA 0.185 4.712 4.527 -0.000 0.000 0.324 70 F C 0.035 175.895 175.800 0.101 0.000 1.265 70 F CA -0.671 57.392 58.000 0.105 0.000 1.255 70 F CB -1.089 37.980 39.000 0.115 0.000 1.048 70 F HN -0.179 nan 8.300 nan 0.000 0.512 71 H N 1.692 120.848 119.070 0.142 0.000 3.070 71 H HA 0.023 4.579 4.556 -0.000 0.000 0.313 71 H C 0.083 175.481 175.328 0.117 0.000 0.997 71 H CA 0.533 56.668 56.048 0.144 0.000 1.438 71 H CB 0.345 30.214 29.762 0.178 0.000 1.455 71 H HN 0.177 nan 8.280 nan 0.000 0.575 72 N N 6.286 124.777 118.700 -0.348 0.000 2.564 72 N HA 0.195 4.935 4.740 -0.000 0.000 0.248 72 N C -2.190 173.125 175.510 -0.324 0.000 0.986 72 N CA -2.478 50.449 53.050 -0.205 0.000 0.921 72 N CB 1.573 40.004 38.487 -0.092 0.000 1.136 72 N HN 0.403 nan 8.380 nan 0.000 0.509 73 P HA -0.151 nan 4.420 nan 0.000 0.217 73 P C 1.337 178.656 177.300 0.031 0.000 1.151 73 P CA 0.942 64.060 63.100 0.030 0.000 0.849 73 P CB 0.391 32.164 31.700 0.121 0.000 0.787 74 R N 0.060 120.542 120.500 -0.031 0.000 2.096 74 R HA -0.082 4.258 4.340 -0.000 0.000 0.235 74 R C 1.621 177.891 176.300 -0.051 0.000 1.127 74 R CA 2.015 58.074 56.100 -0.068 0.000 0.968 74 R CB -0.519 29.713 30.300 -0.114 0.000 0.861 74 R HN 0.229 nan 8.270 nan 0.000 0.440 75 V N -3.979 115.940 119.914 0.008 0.000 3.548 75 V HA 0.281 4.401 4.120 -0.000 0.000 0.279 75 V C -0.228 175.993 176.094 0.213 0.000 1.446 75 V CA -0.228 62.142 62.300 0.118 0.000 1.023 75 V CB 0.095 31.936 31.823 0.031 0.000 0.820 75 V HN 0.033 nan 8.190 nan 0.000 0.438 76 N N 3.910 122.638 118.700 0.046 0.000 2.501 76 N HA 0.487 5.227 4.740 -0.000 0.000 0.245 76 N C -2.882 172.618 175.510 -0.015 0.000 0.974 76 N CA -1.320 51.709 53.050 -0.034 0.000 0.941 76 N CB 1.744 40.107 38.487 -0.205 0.000 1.122 76 N HN 0.370 nan 8.380 nan 0.000 0.507 77 P HA 0.129 nan 4.420 nan 0.000 0.276 77 P C -0.326 176.879 177.300 -0.158 0.000 1.244 77 P CA -0.287 62.545 63.100 -0.446 0.000 0.801 77 P CB 1.480 32.563 31.700 -1.029 0.000 1.006 78 L N 2.506 123.601 121.223 -0.214 0.000 2.488 78 L HA 0.226 4.566 4.340 -0.000 0.000 0.249 78 L C -1.104 175.688 176.870 -0.130 0.000 1.151 78 L CA -2.071 52.679 54.840 -0.150 0.000 0.806 78 L CB 0.049 41.980 42.059 -0.213 0.000 1.261 78 L HN 0.180 nan 8.230 nan 0.000 0.484 79 P HA -0.138 nan 4.420 nan 0.000 0.219 79 P C 1.118 178.470 177.300 0.087 0.000 1.146 79 P CA 1.284 64.399 63.100 0.024 0.000 0.808 79 P CB 0.058 31.740 31.700 -0.029 0.000 0.779 80 T N -5.218 109.305 114.554 -0.053 0.000 3.107 80 T HA 0.476 4.826 4.350 -0.000 0.000 0.249 80 T C 0.878 175.395 174.700 -0.304 0.000 1.096 80 T CA 0.158 62.222 62.100 -0.059 0.000 1.012 80 T CB -0.254 68.571 68.868 -0.071 0.000 0.977 80 T HN 0.276 nan 8.240 nan 0.000 0.527 81 G N 0.275 108.526 108.800 -0.915 0.000 2.381 81 G HA2 0.101 4.061 3.960 -0.000 0.000 0.672 81 G HA3 0.101 4.061 3.960 -0.000 0.000 0.672 81 G C -1.083 173.285 174.900 -0.887 0.000 1.324 81 G CA -1.231 42.824 45.100 -1.742 0.000 0.975 81 G HN 0.233 nan 8.290 nan 0.000 0.593 82 Y N 0.938 120.880 120.300 -0.597 0.000 2.652 82 Y HA 0.334 4.884 4.550 -0.000 0.000 0.344 82 Y C 1.638 177.451 175.900 -0.146 0.000 1.254 82 Y CA 0.851 58.801 58.100 -0.250 0.000 1.480 82 Y CB 0.423 38.797 38.460 -0.143 0.000 1.345 82 Y HN 0.596 nan 8.280 nan 0.000 0.617 83 E N 1.238 121.524 120.200 0.142 0.000 2.314 83 E HA 0.165 4.515 4.350 -0.000 0.000 0.262 83 E C -0.260 176.384 176.600 0.073 0.000 1.093 83 E CA -0.978 55.478 56.400 0.094 0.000 0.908 83 E CB 0.717 30.505 29.700 0.146 0.000 1.091 83 E HN 0.391 nan 8.360 nan 0.000 0.425 84 K N 0.000 120.429 120.400 0.048 0.000 2.780 84 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 84 K CA 0.000 56.305 56.287 0.030 0.000 0.838 84 K CB 0.000 32.514 32.500 0.022 0.000 1.064 84 K HN 0.000 nan 8.250 nan 0.000 0.543