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 1gtn_1_B DATA FIRST_RESID 6 DATA SEQUENCE NSDFVVIKAL EDGVNVIGLT RGADTRFHHS EKLDKGEVLI AQFTEHTSAI DATA SEQUENCE KVRGKAYIQT RHGVIESEG 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 6 N HA 0.000 nan 4.740 nan 0.000 0.000 6 N C 0.000 175.570 175.510 0.101 0.000 0.000 6 N CA 0.000 53.092 53.050 0.071 0.000 0.000 6 N CB 0.000 38.521 38.487 0.057 0.000 0.000 7 S N 1.598 117.361 115.700 0.106 0.000 2.720 7 S HA -0.116 4.353 4.470 -0.001 0.000 0.856 7 S C -0.825 173.892 174.600 0.195 0.000 0.798 7 S CA -0.535 57.754 58.200 0.148 0.000 1.562 7 S CB -0.343 62.955 63.200 0.163 0.000 1.124 7 S HN 0.723 nan 8.310 nan 0.000 0.277 8 D N 2.303 122.805 120.400 0.171 0.000 2.474 8 D HA 0.389 5.028 4.640 -0.001 0.000 0.232 8 D C 0.349 176.790 176.300 0.234 0.000 1.177 8 D CA 1.295 55.372 54.000 0.127 0.000 0.876 8 D CB 0.207 41.079 40.800 0.119 0.000 1.208 8 D HN 0.384 nan 8.370 nan 0.000 0.464 9 F N -1.347 118.647 119.950 0.073 0.000 2.650 9 F HA 0.679 5.205 4.527 -0.001 0.000 0.320 9 F C -1.201 174.563 175.800 -0.059 0.000 1.091 9 F CA -1.114 56.863 58.000 -0.039 0.000 0.962 9 F CB 0.952 39.932 39.000 -0.034 0.000 1.363 9 F HN 0.030 nan 8.300 nan 0.000 0.482 10 V N 1.969 121.965 119.914 0.136 0.000 2.656 10 V HA 0.581 4.701 4.120 -0.001 0.000 0.307 10 V C -0.892 175.307 176.094 0.176 0.000 1.051 10 V CA -0.898 61.428 62.300 0.043 0.000 0.893 10 V CB 2.064 33.835 31.823 -0.086 0.000 0.999 10 V HN 0.778 nan 8.190 nan 0.000 0.426 11 V N 6.081 126.090 119.914 0.158 0.000 2.394 11 V HA 0.532 4.651 4.120 -0.001 0.000 0.282 11 V C -0.448 175.696 176.094 0.083 0.000 1.031 11 V CA -0.340 62.043 62.300 0.138 0.000 0.881 11 V CB 1.402 33.328 31.823 0.171 0.000 0.982 11 V HN 0.663 nan 8.190 nan 0.000 0.451 12 I N 4.916 125.522 120.570 0.061 0.000 2.410 12 I HA 0.419 4.589 4.170 -0.001 0.000 0.286 12 I C -0.121 176.031 176.117 0.057 0.000 1.009 12 I CA -0.250 61.081 61.300 0.052 0.000 1.111 12 I CB 1.634 39.645 38.000 0.020 0.000 1.262 12 I HN 0.488 nan 8.210 nan 0.000 0.443 13 K N 5.469 125.923 120.400 0.090 0.000 2.240 13 K HA 0.752 5.072 4.320 -0.001 0.000 0.271 13 K C -0.278 176.357 176.600 0.059 0.000 1.018 13 K CA -0.550 55.778 56.287 0.068 0.000 0.874 13 K CB 1.140 33.685 32.500 0.075 0.000 1.098 13 K HN 0.708 nan 8.250 nan 0.000 0.458 14 A N 5.664 128.501 122.820 0.029 0.000 2.444 14 A HA 0.177 4.497 4.320 -0.001 0.000 0.273 14 A C 0.631 178.226 177.584 0.019 0.000 1.136 14 A CA -0.265 51.784 52.037 0.020 0.000 0.799 14 A CB -0.117 18.887 19.000 0.007 0.000 1.081 14 A HN 0.959 nan 8.150 nan 0.000 0.509 15 L N 1.761 123.001 121.223 0.027 0.000 2.591 15 L HA 0.168 4.507 4.340 -0.001 0.000 0.228 15 L C 0.893 177.769 176.870 0.011 0.000 1.133 15 L CA 0.475 55.328 54.840 0.022 0.000 0.880 15 L CB -0.612 41.472 42.059 0.041 0.000 1.033 15 L HN 0.984 nan 8.230 nan 0.000 0.450 16 E N -2.497 117.707 120.200 0.006 0.000 2.432 16 E HA 0.217 4.567 4.350 -0.001 0.000 0.279 16 E C -1.548 175.050 176.600 -0.002 0.000 1.099 16 E CA -0.961 55.439 56.400 0.001 0.000 0.859 16 E CB 0.798 30.499 29.700 0.002 0.000 1.402 16 E HN -0.247 nan 8.360 nan 0.000 0.451 17 D N -0.336 120.061 120.400 -0.005 0.000 2.357 17 D HA 0.366 5.005 4.640 -0.001 0.000 0.242 17 D C 0.929 177.222 176.300 -0.011 0.000 1.153 17 D CA 1.659 55.655 54.000 -0.008 0.000 0.918 17 D CB 0.989 41.784 40.800 -0.008 0.000 1.181 17 D HN 0.858 nan 8.370 nan 0.000 0.435 18 G N 0.062 108.854 108.800 -0.015 0.000 2.160 18 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.251 18 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.251 18 G C 0.337 175.221 174.900 -0.027 0.000 1.008 18 G CA 0.211 45.298 45.100 -0.021 0.000 0.724 18 G HN 0.444 nan 8.290 nan 0.000 0.514 19 V N 0.785 120.685 119.914 -0.023 0.000 2.843 19 V HA 0.290 4.409 4.120 -0.001 0.000 0.305 19 V C 0.546 176.614 176.094 -0.044 0.000 1.065 19 V CA -0.266 62.018 62.300 -0.028 0.000 1.116 19 V CB 1.367 33.181 31.823 -0.016 0.000 0.968 19 V HN 0.413 nan 8.190 nan 0.000 0.487 20 N N 2.397 121.060 118.700 -0.061 0.000 2.354 20 N HA 0.451 5.191 4.740 -0.001 0.000 0.287 20 N C -1.183 174.267 175.510 -0.100 0.000 1.016 20 N CA -0.314 52.681 53.050 -0.092 0.000 0.871 20 N CB 2.218 40.632 38.487 -0.122 0.000 1.299 20 N HN 0.357 nan 8.380 nan 0.000 0.482 21 V N 4.122 123.980 119.914 -0.093 0.000 2.357 21 V HA 0.493 4.612 4.120 -0.001 0.000 0.284 21 V C 0.286 176.304 176.094 -0.126 0.000 1.018 21 V CA -0.579 61.666 62.300 -0.091 0.000 0.841 21 V CB 0.987 32.781 31.823 -0.050 0.000 0.991 21 V HN 0.489 nan 8.190 nan 0.000 0.437 22 I N 3.846 124.305 120.570 -0.186 0.000 2.378 22 I HA 0.591 4.761 4.170 -0.001 0.000 0.291 22 I C 0.872 176.867 176.117 -0.202 0.000 0.992 22 I CA -0.297 60.836 61.300 -0.278 0.000 1.154 22 I CB 1.865 39.549 38.000 -0.528 0.000 1.315 22 I HN 0.692 nan 8.210 nan 0.000 0.448 23 G N 6.540 115.201 108.800 -0.230 0.000 2.338 23 G HA2 0.600 4.560 3.960 -0.001 0.000 0.298 23 G HA3 0.600 4.560 3.960 -0.001 0.000 0.298 23 G C -0.866 173.958 174.900 -0.125 0.000 1.140 23 G CA -0.346 44.636 45.100 -0.198 0.000 0.860 23 G HN 0.288 nan 8.290 nan 0.000 0.470 24 L N 1.547 122.861 121.223 0.151 0.000 2.322 24 L HA 0.424 4.764 4.340 -0.001 0.000 0.279 24 L C 1.221 178.319 176.870 0.380 0.000 1.036 24 L CA -0.492 54.520 54.840 0.287 0.000 0.807 24 L CB 1.867 44.085 42.059 0.266 0.000 1.226 24 L HN 0.674 nan 8.230 nan 0.000 0.433 25 T N 0.014 114.801 114.554 0.388 0.000 2.916 25 T HA 0.226 4.575 4.350 -0.001 0.000 0.303 25 T C 0.255 175.048 174.700 0.155 0.000 1.025 25 T CA -0.628 61.641 62.100 0.282 0.000 1.142 25 T CB 0.405 69.389 68.868 0.194 0.000 0.947 25 T HN 0.564 nan 8.240 nan 0.000 0.544 26 R N 1.721 122.278 120.500 0.096 0.000 2.438 26 R HA 0.543 4.882 4.340 -0.001 0.000 0.287 26 R C 0.637 176.939 176.300 0.003 0.000 1.077 26 R CA 0.671 56.796 56.100 0.041 0.000 1.034 26 R CB -0.160 30.142 30.300 0.004 0.000 0.993 26 R HN 1.132 nan 8.270 nan 0.000 0.459 27 G N 1.289 110.092 108.800 0.006 0.000 2.320 27 G HA2 0.073 4.032 3.960 -0.001 0.000 0.274 27 G HA3 0.073 4.032 3.960 -0.001 0.000 0.274 27 G C -0.241 174.660 174.900 0.003 0.000 1.324 27 G CA -0.175 44.922 45.100 -0.006 0.000 0.957 27 G HN 0.631 nan 8.290 nan 0.000 0.481 28 A N -0.994 121.826 122.820 0.000 0.000 2.016 28 A HA 0.351 4.670 4.320 -0.001 0.000 0.217 28 A C 0.705 178.292 177.584 0.005 0.000 1.162 28 A CA 1.846 53.883 52.037 0.001 0.000 0.662 28 A CB -0.169 18.830 19.000 -0.002 0.000 0.812 28 A HN 0.526 nan 8.150 nan 0.000 0.450 29 D N -0.315 120.090 120.400 0.009 0.000 2.252 29 D HA 0.470 5.109 4.640 -0.001 0.000 0.245 29 D C -0.979 175.334 176.300 0.022 0.000 1.009 29 D CA 0.198 54.204 54.000 0.010 0.000 0.870 29 D CB 1.649 42.454 40.800 0.007 0.000 1.251 29 D HN -0.029 nan 8.370 nan 0.000 0.460 30 T N 1.875 116.437 114.554 0.012 0.000 2.815 30 T HA 0.600 4.950 4.350 -0.001 0.000 0.289 30 T C 0.033 174.723 174.700 -0.017 0.000 1.000 30 T CA -0.884 61.231 62.100 0.024 0.000 0.958 30 T CB 1.345 70.227 68.868 0.023 0.000 0.944 30 T HN 0.455 nan 8.240 nan 0.000 0.442 31 R N 0.959 121.471 120.500 0.020 0.000 2.733 31 R HA 0.651 4.990 4.340 -0.001 0.000 0.272 31 R C -1.610 174.759 176.300 0.115 0.000 1.029 31 R CA -1.051 55.006 56.100 -0.071 0.000 0.888 31 R CB 0.634 30.904 30.300 -0.050 0.000 1.251 31 R HN 0.212 nan 8.270 nan 0.000 0.464 32 F N 2.117 122.094 119.950 0.045 0.000 2.495 32 F HA 0.225 4.752 4.527 -0.001 0.000 0.365 32 F C 1.351 177.176 175.800 0.042 0.000 1.090 32 F CA -0.330 57.668 58.000 -0.003 0.000 1.235 32 F CB 0.607 39.587 39.000 -0.033 0.000 1.119 32 F HN 0.831 nan 8.300 nan 0.000 0.562 33 H N -1.374 117.851 119.070 0.258 0.000 3.017 33 H HA 0.256 4.812 4.556 -0.001 0.000 0.255 33 H C -0.153 175.297 175.328 0.203 0.000 0.990 33 H CA 0.183 56.344 56.048 0.189 0.000 1.205 33 H CB 0.406 30.267 29.762 0.165 0.000 1.460 33 H HN 0.575 nan 8.280 nan 0.000 0.478 34 H N -0.039 118.871 119.070 -0.266 0.000 3.038 34 H HA 0.454 5.009 4.556 -0.001 0.000 0.362 34 H C -1.561 173.661 175.328 -0.177 0.000 1.167 34 H CA -0.593 55.378 56.048 -0.127 0.000 1.197 34 H CB 2.503 32.243 29.762 -0.037 0.000 1.840 34 H HN 0.189 nan 8.280 nan 0.000 0.540 35 S N 3.388 118.629 115.700 -0.765 0.000 2.707 35 S HA 0.174 4.643 4.470 -0.001 0.000 0.312 35 S C -0.913 173.357 174.600 -0.550 0.000 1.116 35 S CA -0.653 57.250 58.200 -0.495 0.000 1.078 35 S CB 0.867 63.869 63.200 -0.330 0.000 0.997 35 S HN 0.637 nan 8.310 nan 0.000 0.477 36 E N 3.663 123.738 120.200 -0.208 0.000 2.081 36 E HA 0.279 4.629 4.350 -0.001 0.000 0.281 36 E C -0.432 176.143 176.600 -0.042 0.000 0.986 36 E CA -0.385 56.017 56.400 0.003 0.000 0.796 36 E CB 0.616 30.427 29.700 0.185 0.000 1.085 36 E HN 0.528 nan 8.360 nan 0.000 0.398 37 K N 4.736 125.108 120.400 -0.046 0.000 2.379 37 K HA 0.222 4.542 4.320 -0.001 0.000 0.284 37 K C -0.828 175.761 176.600 -0.018 0.000 1.044 37 K CA -0.154 56.109 56.287 -0.041 0.000 0.974 37 K CB 0.332 32.807 32.500 -0.040 0.000 0.962 37 K HN 0.560 nan 8.250 nan 0.000 0.474 38 L N 4.577 125.788 121.223 -0.020 0.000 2.325 38 L HA 0.331 4.671 4.340 -0.001 0.000 0.281 38 L C -0.406 176.457 176.870 -0.011 0.000 1.004 38 L CA -1.018 53.816 54.840 -0.011 0.000 0.823 38 L CB 1.658 43.712 42.059 -0.008 0.000 1.236 38 L HN 0.726 nan 8.230 nan 0.000 0.415 39 D N 2.167 122.562 120.400 -0.008 0.000 2.388 39 D HA 0.120 4.760 4.640 -0.001 0.000 0.254 39 D C -0.000 176.296 176.300 -0.006 0.000 1.111 39 D CA -0.517 53.478 54.000 -0.008 0.000 0.993 39 D CB 1.196 41.991 40.800 -0.008 0.000 1.118 39 D HN 0.261 nan 8.370 nan 0.000 0.502 40 K N 0.072 120.469 120.400 -0.006 0.000 2.437 40 K HA 0.143 4.463 4.320 -0.001 0.000 0.277 40 K C 0.832 177.427 176.600 -0.008 0.000 1.073 40 K CA 0.886 57.170 56.287 -0.006 0.000 1.105 40 K CB -0.346 32.150 32.500 -0.006 0.000 0.881 40 K HN 0.627 nan 8.250 nan 0.000 0.475 41 G N 2.977 111.772 108.800 -0.008 0.000 2.194 41 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.236 41 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.236 41 G C -0.299 174.595 174.900 -0.011 0.000 0.987 41 G CA 0.027 45.119 45.100 -0.013 0.000 0.635 41 G HN 0.669 nan 8.290 nan 0.000 0.520 42 E N -0.054 120.142 120.200 -0.007 0.000 2.366 42 E HA 0.513 4.863 4.350 -0.001 0.000 0.266 42 E C -0.282 176.317 176.600 -0.001 0.000 1.051 42 E CA -0.306 56.090 56.400 -0.006 0.000 0.884 42 E CB 2.158 31.855 29.700 -0.005 0.000 1.006 42 E HN 0.112 nan 8.360 nan 0.000 0.417 43 V N 3.257 123.170 119.914 -0.003 0.000 2.604 43 V HA 0.321 4.441 4.120 -0.001 0.000 0.305 43 V C -0.872 175.220 176.094 -0.003 0.000 1.043 43 V CA -0.814 61.488 62.300 0.003 0.000 0.888 43 V CB 1.715 33.540 31.823 0.003 0.000 0.995 43 V HN 0.418 nan 8.190 nan 0.000 0.429 44 L N 6.285 127.510 121.223 0.002 0.000 2.356 44 L HA 0.709 5.048 4.340 -0.001 0.000 0.277 44 L C -0.952 175.915 176.870 -0.006 0.000 0.996 44 L CA 0.035 54.870 54.840 -0.008 0.000 0.822 44 L CB 1.521 43.576 42.059 -0.006 0.000 1.256 44 L HN 0.560 nan 8.230 nan 0.000 0.413 45 I N 5.451 126.002 120.570 -0.032 0.000 2.328 45 I HA 0.732 4.902 4.170 -0.001 0.000 0.287 45 I C -0.017 176.072 176.117 -0.048 0.000 1.012 45 I CA -0.129 61.148 61.300 -0.040 0.000 1.195 45 I CB 1.523 39.435 38.000 -0.148 0.000 1.350 45 I HN 0.681 nan 8.210 nan 0.000 0.464 46 A N 5.809 128.628 122.820 -0.003 0.000 2.356 46 A HA 0.702 5.022 4.320 -0.001 0.000 0.310 46 A C -0.539 177.016 177.584 -0.049 0.000 1.075 46 A CA -0.615 51.395 52.037 -0.044 0.000 0.746 46 A CB 1.107 20.060 19.000 -0.078 0.000 1.221 46 A HN 0.661 nan 8.150 nan 0.000 0.443 47 Q N 0.401 120.181 119.800 -0.034 0.000 2.256 47 Q HA 0.512 4.851 4.340 -0.001 0.000 0.232 47 Q C -1.205 174.720 176.000 -0.126 0.000 0.965 47 Q CA -0.290 55.518 55.803 0.009 0.000 0.908 47 Q CB 1.031 29.820 28.738 0.085 0.000 1.209 47 Q HN 0.664 nan 8.270 nan 0.000 0.489 48 F N 0.496 120.501 119.950 0.093 0.000 2.389 48 F HA 0.286 4.812 4.527 -0.001 0.000 0.337 48 F C 0.890 176.735 175.800 0.075 0.000 1.112 48 F CA 0.005 58.051 58.000 0.077 0.000 1.192 48 F CB 1.265 40.297 39.000 0.053 0.000 1.185 48 F HN 0.472 nan 8.300 nan 0.000 0.552 49 T N -2.117 112.602 114.554 0.276 0.000 2.778 49 T HA 0.265 4.614 4.350 -0.001 0.000 0.293 49 T C 0.695 175.477 174.700 0.137 0.000 1.144 49 T CA -0.754 61.454 62.100 0.180 0.000 1.010 49 T CB 1.415 70.383 68.868 0.168 0.000 1.325 49 T HN 0.652 nan 8.240 nan 0.000 0.515 50 E N -0.386 119.876 120.200 0.103 0.000 2.160 50 E HA -0.245 4.104 4.350 -0.001 0.000 0.195 50 E C 1.284 177.770 176.600 -0.191 0.000 0.991 50 E CA 1.678 58.057 56.400 -0.035 0.000 0.810 50 E CB -0.167 29.491 29.700 -0.071 0.000 0.742 50 E HN 0.747 nan 8.360 nan 0.000 0.466 51 H N -1.519 117.554 119.070 0.006 0.000 2.582 51 H HA 0.203 4.759 4.556 -0.001 0.000 0.269 51 H C -0.248 175.091 175.328 0.019 0.000 0.962 51 H CA 0.958 56.970 56.048 -0.061 0.000 1.230 51 H CB 0.941 30.592 29.762 -0.186 0.000 1.445 51 H HN -0.102 nan 8.280 nan 0.000 0.528 52 T N -0.078 114.617 114.554 0.234 0.000 2.864 52 T HA 0.231 4.580 4.350 -0.001 0.000 0.299 52 T C 0.383 175.299 174.700 0.360 0.000 1.011 52 T CA -0.449 61.856 62.100 0.341 0.000 0.975 52 T CB 1.246 70.323 68.868 0.350 0.000 0.962 52 T HN 0.278 nan 8.240 nan 0.000 0.448 53 S N 0.964 116.858 115.700 0.322 0.000 2.629 53 S HA 0.671 5.140 4.470 -0.001 0.000 0.236 53 S C 0.363 175.144 174.600 0.301 0.000 1.010 53 S CA -0.358 58.010 58.200 0.280 0.000 0.981 53 S CB 0.459 63.724 63.200 0.108 0.000 0.919 53 S HN 0.877 nan 8.310 nan 0.000 0.514 54 A N 0.865 123.921 122.820 0.392 0.000 2.566 54 A HA 0.767 5.086 4.320 -0.001 0.000 0.297 54 A C -1.425 176.322 177.584 0.272 0.000 1.059 54 A CA -0.683 51.570 52.037 0.360 0.000 0.691 54 A CB 1.005 20.133 19.000 0.213 0.000 1.282 54 A HN 0.398 nan 8.150 nan 0.000 0.401 55 I N 1.401 122.097 120.570 0.210 0.000 2.533 55 I HA 0.462 4.632 4.170 -0.001 0.000 0.290 55 I C -0.308 175.828 176.117 0.031 0.000 1.056 55 I CA -0.517 60.814 61.300 0.051 0.000 1.057 55 I CB 2.328 40.283 38.000 -0.074 0.000 1.240 55 I HN 0.697 nan 8.210 nan 0.000 0.423 56 K N 5.983 126.363 120.400 -0.032 0.000 2.345 56 K HA 0.712 5.032 4.320 -0.001 0.000 0.255 56 K C -1.709 174.836 176.600 -0.091 0.000 0.934 56 K CA -0.519 55.737 56.287 -0.052 0.000 0.801 56 K CB 2.137 34.587 32.500 -0.083 0.000 1.137 56 K HN 0.403 nan 8.250 nan 0.000 0.424 57 V N 4.553 124.431 119.914 -0.059 0.000 2.409 57 V HA 0.460 4.580 4.120 -0.001 0.000 0.291 57 V C -0.334 175.727 176.094 -0.054 0.000 1.020 57 V CA -0.886 61.379 62.300 -0.060 0.000 0.848 57 V CB 1.281 33.083 31.823 -0.035 0.000 0.990 57 V HN 0.750 nan 8.190 nan 0.000 0.430 58 R N 3.151 123.610 120.500 -0.068 0.000 2.437 58 R HA 0.721 5.061 4.340 -0.001 0.000 0.310 58 R C 0.151 176.427 176.300 -0.039 0.000 0.955 58 R CA 0.567 56.635 56.100 -0.054 0.000 0.851 58 R CB 1.605 31.860 30.300 -0.076 0.000 1.161 58 R HN 1.188 nan 8.270 nan 0.000 0.446 59 G N 2.542 111.328 108.800 -0.023 0.000 2.541 59 G HA2 -0.175 3.785 3.960 -0.001 0.000 0.686 59 G HA3 -0.175 3.785 3.960 -0.001 0.000 0.686 59 G C -1.421 173.477 174.900 -0.004 0.000 1.286 59 G CA -0.901 44.191 45.100 -0.014 0.000 0.894 59 G HN 0.574 nan 8.290 nan 0.000 0.575 60 K N 0.311 120.713 120.400 0.004 0.000 2.349 60 K HA 0.619 4.938 4.320 -0.001 0.000 0.289 60 K C 0.309 176.926 176.600 0.029 0.000 1.064 60 K CA 0.473 56.770 56.287 0.017 0.000 0.947 60 K CB 0.321 32.833 32.500 0.020 0.000 1.007 60 K HN 1.443 nan 8.250 nan 0.000 0.478 61 A N 4.074 126.919 122.820 0.041 0.000 2.606 61 A HA 0.330 4.649 4.320 -0.001 0.000 0.293 61 A C -2.158 175.492 177.584 0.109 0.000 1.082 61 A CA -0.715 51.363 52.037 0.068 0.000 0.685 61 A CB 0.788 19.813 19.000 0.040 0.000 1.284 61 A HN 0.713 nan 8.150 nan 0.000 0.408 62 Y N 1.017 121.318 120.300 0.000 0.000 2.328 62 Y HA 0.697 5.246 4.550 -0.001 0.000 0.337 62 Y C -0.628 175.276 175.900 0.007 0.000 1.008 62 Y CA -0.278 57.825 58.100 0.005 0.000 1.129 62 Y CB 0.896 39.360 38.460 0.006 0.000 1.185 62 Y HN 0.519 nan 8.280 nan 0.000 0.476 63 I N 6.092 126.572 120.570 -0.151 0.000 2.436 63 I HA 0.316 4.485 4.170 -0.001 0.000 0.289 63 I C -1.071 174.973 176.117 -0.122 0.000 1.010 63 I CA -0.634 60.623 61.300 -0.072 0.000 1.098 63 I CB 1.884 39.849 38.000 -0.058 0.000 1.266 63 I HN 0.525 nan 8.210 nan 0.000 0.434 64 Q N 4.969 124.760 119.800 -0.016 0.000 2.316 64 Q HA 0.667 5.007 4.340 -0.001 0.000 0.264 64 Q C -0.608 175.367 176.000 -0.041 0.000 0.987 64 Q CA -0.859 54.934 55.803 -0.016 0.000 0.852 64 Q CB 2.480 31.259 28.738 0.068 0.000 1.287 64 Q HN 0.731 nan 8.270 nan 0.000 0.448 65 T N -2.283 112.214 114.554 -0.094 0.000 2.804 65 T HA 0.385 4.735 4.350 -0.001 0.000 0.290 65 T C 0.637 175.199 174.700 -0.230 0.000 1.099 65 T CA -1.001 60.987 62.100 -0.186 0.000 1.011 65 T CB 1.568 70.327 68.868 -0.182 0.000 1.291 65 T HN 0.633 nan 8.240 nan 0.000 0.523 66 R N -0.309 119.974 120.500 -0.361 0.000 2.153 66 R HA -0.198 4.141 4.340 -0.001 0.000 0.252 66 R C 1.542 177.745 176.300 -0.162 0.000 1.158 66 R CA 2.011 57.923 56.100 -0.313 0.000 0.975 66 R CB -0.444 29.604 30.300 -0.420 0.000 0.871 66 R HN 0.674 nan 8.270 nan 0.000 0.450 67 H N -1.598 117.442 119.070 -0.049 0.000 2.539 67 H HA 0.353 4.908 4.556 -0.001 0.000 0.269 67 H C 0.943 176.250 175.328 -0.035 0.000 0.980 67 H CA 0.767 56.793 56.048 -0.036 0.000 1.152 67 H CB 0.526 30.270 29.762 -0.030 0.000 1.407 67 H HN 0.453 nan 8.280 nan 0.000 0.564 68 G N 0.164 108.980 108.800 0.028 0.000 2.331 68 G HA2 -0.059 3.900 3.960 -0.001 0.000 0.402 68 G HA3 -0.059 3.900 3.960 -0.001 0.000 0.402 68 G C -0.855 174.017 174.900 -0.046 0.000 1.275 68 G CA -0.489 44.613 45.100 0.003 0.000 1.003 68 G HN 0.393 nan 8.290 nan 0.000 0.500 69 V N -0.833 119.031 119.914 -0.083 0.000 2.686 69 V HA 0.887 5.006 4.120 -0.001 0.000 0.295 69 V C 0.298 176.281 176.094 -0.185 0.000 1.057 69 V CA -0.235 61.942 62.300 -0.205 0.000 1.012 69 V CB 1.253 32.842 31.823 -0.391 0.000 1.006 69 V HN 1.405 nan 8.190 nan 0.000 0.477 70 I N 2.855 123.294 120.570 -0.218 0.000 2.969 70 I HA 0.621 4.791 4.170 -0.001 0.000 0.307 70 I C -0.568 175.428 176.117 -0.202 0.000 1.149 70 I CA -0.548 60.656 61.300 -0.161 0.000 1.008 70 I CB 2.391 40.345 38.000 -0.077 0.000 1.232 70 I HN 0.860 nan 8.210 nan 0.000 0.435 71 E N 3.886 124.009 120.200 -0.128 0.000 2.176 71 E HA 0.386 4.735 4.350 -0.001 0.000 0.267 71 E C -1.114 175.466 176.600 -0.033 0.000 0.893 71 E CA -0.747 55.605 56.400 -0.081 0.000 0.761 71 E CB 1.770 31.443 29.700 -0.045 0.000 1.133 71 E HN 0.575 nan 8.360 nan 0.000 0.409 72 S N 2.829 118.519 115.700 -0.016 0.000 2.585 72 S HA 0.356 4.825 4.470 -0.001 0.000 0.277 72 S C -0.151 174.452 174.600 0.004 0.000 1.241 72 S CA -0.984 57.212 58.200 -0.006 0.000 1.041 72 S CB 1.422 64.617 63.200 -0.008 0.000 0.987 72 S HN 0.359 nan 8.310 nan 0.000 0.512 73 E N 1.333 121.535 120.200 0.003 0.000 2.212 73 E HA 0.505 4.854 4.350 -0.001 0.000 0.268 73 E C 0.424 177.026 176.600 0.003 0.000 0.902 73 E CA -0.836 55.568 56.400 0.006 0.000 0.779 73 E CB 1.583 31.287 29.700 0.006 0.000 1.172 73 E HN 0.779 nan 8.360 nan 0.000 0.409 74 G N 0.000 108.803 108.800 0.004 0.000 5.446 74 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 74 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 74 G CA 0.000 45.101 45.100 0.001 0.000 0.502 74 G HN 0.000 nan 8.290 nan 0.000 0.925