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 3b6f_1_F DATA FIRST_RESID 16 DATA SEQUENCE KRHRKVLRDN IQGITKPAIR RLARRGGVKR ISGLIYEETR GVLKVFLENV DATA SEQUENCE IRDAVTYTEH AKRKTVTAMD VVYALKRQGR TLYGFGG 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 16 K HA 0.000 nan 4.320 nan 0.000 0.191 16 K C 0.000 176.627 176.600 0.045 0.000 0.988 16 K CA 0.000 56.305 56.287 0.031 0.000 0.838 16 K CB 0.000 32.512 32.500 0.020 0.000 1.064 17 R N 0.291 120.819 120.500 0.046 0.000 2.652 17 R HA 0.289 4.629 4.340 -0.000 0.000 0.272 17 R C 0.743 177.118 176.300 0.126 0.000 1.162 17 R CA 0.239 56.379 56.100 0.066 0.000 1.199 17 R CB 0.257 30.581 30.300 0.040 0.000 1.166 17 R HN 0.208 nan 8.270 nan 0.000 0.597 18 H N 0.430 119.501 119.070 0.001 0.000 5.156 18 H HA 0.407 4.963 4.556 -0.000 0.000 0.174 18 H C -0.483 174.845 175.328 0.001 0.000 1.325 18 H CA -0.361 55.688 56.048 0.001 0.000 0.402 18 H CB 0.956 30.719 29.762 0.001 0.000 1.600 18 H HN 0.329 nan 8.280 nan 0.000 0.311 19 R N 1.652 122.179 120.500 0.045 0.000 2.958 19 R HA -0.102 4.238 4.340 -0.000 0.000 0.277 19 R C -0.402 175.810 176.300 -0.147 0.000 0.940 19 R CA 0.214 56.303 56.100 -0.019 0.000 0.664 19 R CB -0.964 29.335 30.300 -0.001 0.000 1.551 19 R HN 0.368 nan 8.270 nan 0.000 0.455 20 K N 1.054 121.329 120.400 -0.207 0.000 2.107 20 K HA 0.326 4.646 4.320 -0.000 0.000 0.251 20 K C 0.525 177.085 176.600 -0.067 0.000 1.012 20 K CA -0.481 55.691 56.287 -0.191 0.000 0.920 20 K CB 0.975 33.360 32.500 -0.192 0.000 1.033 20 K HN 0.115 nan 8.250 nan 0.000 0.478 21 V N 2.896 122.779 119.914 -0.052 0.000 2.814 21 V HA -0.074 4.046 4.120 -0.000 0.000 0.307 21 V C 0.388 176.478 176.094 -0.006 0.000 1.089 21 V CA 0.516 62.802 62.300 -0.024 0.000 1.212 21 V CB -0.095 31.717 31.823 -0.019 0.000 0.912 21 V HN 0.551 nan 8.190 nan 0.000 0.497 22 L N 6.730 127.953 121.223 -0.000 0.000 2.454 22 L HA 0.542 4.882 4.340 -0.000 0.000 0.258 22 L C 0.052 176.928 176.870 0.009 0.000 1.025 22 L CA -0.190 54.655 54.840 0.009 0.000 0.901 22 L CB 0.468 42.534 42.059 0.012 0.000 1.210 22 L HN 0.819 nan 8.230 nan 0.000 0.457 23 R N 1.216 121.723 120.500 0.010 0.000 2.698 23 R HA 0.397 4.737 4.340 -0.000 0.000 0.275 23 R C -1.044 175.264 176.300 0.012 0.000 1.001 23 R CA -0.902 55.204 56.100 0.010 0.000 0.896 23 R CB 1.612 31.916 30.300 0.007 0.000 1.218 23 R HN 0.307 nan 8.270 nan 0.000 0.462 24 D N 1.394 121.802 120.400 0.014 0.000 3.038 24 D HA -0.154 4.486 4.640 -0.000 0.000 0.229 24 D C -0.586 175.725 176.300 0.018 0.000 1.182 24 D CA 0.645 54.654 54.000 0.016 0.000 0.852 24 D CB -0.359 40.449 40.800 0.013 0.000 0.932 24 D HN 0.784 nan 8.370 nan 0.000 0.406 25 N N 0.868 119.580 118.700 0.020 0.000 2.282 25 N HA -0.038 4.702 4.740 -0.000 0.000 0.185 25 N C 1.873 177.398 175.510 0.025 0.000 1.099 25 N CA -0.420 52.644 53.050 0.022 0.000 0.878 25 N CB 0.393 38.893 38.487 0.022 0.000 0.993 25 N HN 0.301 nan 8.380 nan 0.000 0.481 26 I N 2.601 123.188 120.570 0.027 0.000 2.236 26 I HA -0.281 3.889 4.170 -0.000 0.000 0.249 26 I C 1.933 178.070 176.117 0.034 0.000 1.102 26 I CA 1.683 63.002 61.300 0.032 0.000 1.365 26 I CB -0.193 37.826 38.000 0.032 0.000 1.051 26 I HN 0.077 nan 8.210 nan 0.000 0.420 27 Q N 0.024 119.842 119.800 0.030 0.000 2.488 27 Q HA 0.050 4.390 4.340 -0.000 0.000 0.211 27 Q C 2.057 178.075 176.000 0.030 0.000 0.967 27 Q CA 0.990 56.812 55.803 0.032 0.000 0.926 27 Q CB -0.819 27.934 28.738 0.025 0.000 0.992 27 Q HN 0.642 nan 8.270 nan 0.000 0.506 28 G N 0.604 109.420 108.800 0.028 0.000 2.776 28 G HA2 -0.023 3.937 3.960 -0.000 0.000 0.209 28 G HA3 -0.023 3.937 3.960 -0.000 0.000 0.209 28 G C 0.540 175.457 174.900 0.029 0.000 1.145 28 G CA -0.052 45.064 45.100 0.026 0.000 0.791 28 G HN 0.138 nan 8.290 nan 0.000 0.530 29 I N 2.657 123.248 120.570 0.034 0.000 2.307 29 I HA 0.221 4.391 4.170 -0.000 0.000 0.287 29 I C 0.493 176.641 176.117 0.052 0.000 1.054 29 I CA -0.909 60.414 61.300 0.038 0.000 1.218 29 I CB -0.013 38.009 38.000 0.037 0.000 1.398 29 I HN -0.035 nan 8.210 nan 0.000 0.475 30 T N 2.065 116.650 114.554 0.053 0.000 2.875 30 T HA 0.275 4.625 4.350 -0.000 0.000 0.284 30 T C 1.236 175.999 174.700 0.105 0.000 0.995 30 T CA -0.777 61.362 62.100 0.066 0.000 1.060 30 T CB 2.212 71.108 68.868 0.046 0.000 0.967 30 T HN 0.652 nan 8.240 nan 0.000 0.476 31 K N 2.405 122.896 120.400 0.152 0.000 2.108 31 K HA -0.200 4.120 4.320 -0.000 0.000 0.219 31 K C -0.917 175.831 176.600 0.247 0.000 1.054 31 K CA 2.379 58.845 56.287 0.297 0.000 0.945 31 K CB -1.572 30.997 32.500 0.113 0.000 0.728 31 K HN 0.540 nan 8.250 nan 0.000 0.462 32 P HA -0.153 nan 4.420 nan 0.000 0.214 32 P C 1.378 178.716 177.300 0.063 0.000 1.163 32 P CA 2.281 65.438 63.100 0.094 0.000 0.883 32 P CB -0.284 31.450 31.700 0.056 0.000 0.788 33 A N -0.180 122.670 122.820 0.050 0.000 1.933 33 A HA -0.151 4.169 4.320 -0.000 0.000 0.218 33 A C 2.381 179.967 177.584 0.004 0.000 1.175 33 A CA 1.604 53.655 52.037 0.024 0.000 0.628 33 A CB -1.568 17.447 19.000 0.025 0.000 0.814 33 A HN 0.160 nan 8.150 nan 0.000 0.444 34 I N -1.368 119.209 120.570 0.011 0.000 2.090 34 I HA -0.239 3.931 4.170 -0.000 0.000 0.236 34 I C 2.596 178.642 176.117 -0.119 0.000 1.064 34 I CA 1.619 62.884 61.300 -0.057 0.000 1.324 34 I CB -0.599 37.363 38.000 -0.063 0.000 1.044 34 I HN 0.227 nan 8.210 nan 0.000 0.399 35 R N 0.839 121.271 120.500 -0.113 0.000 2.174 35 R HA -0.225 4.115 4.340 -0.000 0.000 0.253 35 R C 2.535 178.799 176.300 -0.060 0.000 1.165 35 R CA 1.710 57.744 56.100 -0.109 0.000 0.984 35 R CB -0.208 30.134 30.300 0.070 0.000 0.873 35 R HN 0.355 nan 8.270 nan 0.000 0.456 36 R N -0.022 120.460 120.500 -0.029 0.000 2.073 36 R HA -0.108 4.232 4.340 -0.000 0.000 0.234 36 R C 2.350 178.627 176.300 -0.039 0.000 1.134 36 R CA 1.445 57.532 56.100 -0.022 0.000 0.952 36 R CB -0.341 29.954 30.300 -0.008 0.000 0.850 36 R HN 0.230 nan 8.270 nan 0.000 0.433 37 L N 0.127 121.319 121.223 -0.053 0.000 2.187 37 L HA -0.157 4.183 4.340 -0.000 0.000 0.213 37 L C 2.581 179.408 176.870 -0.072 0.000 1.100 37 L CA 1.151 55.955 54.840 -0.060 0.000 0.765 37 L CB -0.541 41.476 42.059 -0.071 0.000 0.904 37 L HN 0.233 nan 8.230 nan 0.000 0.437 38 A N -0.335 122.430 122.820 -0.091 0.000 1.969 38 A HA -0.127 4.193 4.320 -0.000 0.000 0.218 38 A C 2.387 179.935 177.584 -0.060 0.000 1.169 38 A CA 0.974 52.954 52.037 -0.094 0.000 0.635 38 A CB -0.237 18.680 19.000 -0.139 0.000 0.810 38 A HN 0.214 nan 8.150 nan 0.000 0.445 39 R N -0.445 120.028 120.500 -0.045 0.000 2.092 39 R HA -0.098 4.242 4.340 -0.000 0.000 0.226 39 R C 2.207 178.489 176.300 -0.030 0.000 1.140 39 R CA 1.523 57.605 56.100 -0.029 0.000 0.910 39 R CB -1.171 29.118 30.300 -0.019 0.000 0.822 39 R HN 0.608 nan 8.270 nan 0.000 0.433 40 R N 0.101 120.583 120.500 -0.029 0.000 2.246 40 R HA -0.203 4.137 4.340 -0.000 0.000 0.266 40 R C 2.086 178.365 176.300 -0.034 0.000 1.163 40 R CA 2.087 58.170 56.100 -0.029 0.000 0.992 40 R CB -0.816 29.466 30.300 -0.031 0.000 0.895 40 R HN 0.470 nan 8.270 nan 0.000 0.465 41 G N -1.601 107.174 108.800 -0.042 0.000 2.509 41 G HA2 0.028 3.988 3.960 -0.000 0.000 0.218 41 G HA3 0.028 3.988 3.960 -0.000 0.000 0.218 41 G C 0.844 175.722 174.900 -0.036 0.000 1.124 41 G CA 0.604 45.678 45.100 -0.044 0.000 0.776 41 G HN 0.663 nan 8.290 nan 0.000 0.547 42 G N -1.451 107.330 108.800 -0.031 0.000 2.204 42 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.244 42 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.244 42 G C -0.162 174.723 174.900 -0.025 0.000 1.062 42 G CA -0.027 45.058 45.100 -0.025 0.000 0.798 42 G HN 0.722 nan 8.290 nan 0.000 0.496 43 V N 0.219 120.115 119.914 -0.029 0.000 2.417 43 V HA 0.547 4.667 4.120 -0.000 0.000 0.291 43 V C 1.238 177.319 176.094 -0.021 0.000 1.024 43 V CA 0.223 62.505 62.300 -0.029 0.000 0.861 43 V CB 1.734 33.530 31.823 -0.045 0.000 0.985 43 V HN 0.404 nan 8.190 nan 0.000 0.436 44 K N 3.706 124.098 120.400 -0.013 0.000 2.240 44 K HA 0.285 4.605 4.320 -0.000 0.000 0.202 44 K C 0.907 177.509 176.600 0.004 0.000 1.053 44 K CA 0.089 56.374 56.287 -0.004 0.000 0.973 44 K CB 0.459 32.958 32.500 -0.003 0.000 0.924 44 K HN 0.487 nan 8.250 nan 0.000 0.477 45 R N 1.403 121.905 120.500 0.004 0.000 2.337 45 R HA 0.378 4.718 4.340 -0.000 0.000 0.319 45 R C -1.271 175.041 176.300 0.021 0.000 0.954 45 R CA -0.305 55.805 56.100 0.016 0.000 0.840 45 R CB 0.989 31.298 30.300 0.014 0.000 1.164 45 R HN 0.093 nan 8.270 nan 0.000 0.472 46 I N 2.655 123.252 120.570 0.046 0.000 2.321 46 I HA 0.166 4.336 4.170 -0.000 0.000 0.291 46 I C 0.807 176.994 176.117 0.116 0.000 0.998 46 I CA -0.318 61.019 61.300 0.063 0.000 1.227 46 I CB 1.746 39.791 38.000 0.074 0.000 1.368 46 I HN 0.581 nan 8.210 nan 0.000 0.466 47 S N 4.022 119.775 115.700 0.089 0.000 2.589 47 S HA 0.064 4.534 4.470 -0.000 0.000 0.256 47 S C 1.358 176.068 174.600 0.183 0.000 1.383 47 S CA 0.571 58.831 58.200 0.101 0.000 0.983 47 S CB 0.758 63.998 63.200 0.066 0.000 0.908 47 S HN 0.837 nan 8.310 nan 0.000 0.572 48 G N 0.443 109.314 108.800 0.119 0.000 2.608 48 G HA2 0.099 4.059 3.960 -0.000 0.000 0.210 48 G HA3 0.099 4.059 3.960 -0.000 0.000 0.210 48 G C 1.304 176.272 174.900 0.113 0.000 1.139 48 G CA 0.009 45.162 45.100 0.089 0.000 0.812 48 G HN 0.604 nan 8.290 nan 0.000 0.529 49 L N 0.671 121.955 121.223 0.101 0.000 2.156 49 L HA -0.015 4.325 4.340 -0.000 0.000 0.208 49 L C 2.675 179.624 176.870 0.133 0.000 1.095 49 L CA 0.138 55.033 54.840 0.092 0.000 0.770 49 L CB -0.409 41.682 42.059 0.054 0.000 0.914 49 L HN 0.074 nan 8.230 nan 0.000 0.439 50 I N 0.270 120.928 120.570 0.147 0.000 2.151 50 I HA -0.417 3.753 4.170 -0.000 0.000 0.236 50 I C 2.657 178.845 176.117 0.117 0.000 1.000 50 I CA 2.205 63.556 61.300 0.084 0.000 1.285 50 I CB -1.387 36.599 38.000 -0.022 0.000 0.994 50 I HN 0.191 nan 8.210 nan 0.000 0.396 51 Y N 0.584 120.883 120.300 -0.003 0.000 2.139 51 Y HA -0.274 4.276 4.550 0.000 0.000 0.282 51 Y C 2.678 178.578 175.900 -0.000 0.000 1.179 51 Y CA 1.831 59.930 58.100 -0.002 0.000 1.161 51 Y CB -1.055 37.405 38.460 -0.001 0.000 0.970 51 Y HN 0.292 nan 8.280 nan 0.000 0.511 52 E N 0.446 120.756 120.200 0.182 0.000 2.015 52 E HA -0.195 4.155 4.350 -0.000 0.000 0.191 52 E C 2.177 178.815 176.600 0.064 0.000 0.991 52 E CA 1.370 57.828 56.400 0.097 0.000 0.802 52 E CB -0.311 29.430 29.700 0.068 0.000 0.759 52 E HN 0.364 nan 8.360 nan 0.000 0.447 53 E N -0.339 119.894 120.200 0.055 0.000 2.136 53 E HA -0.259 4.091 4.350 -0.000 0.000 0.208 53 E C 1.873 178.484 176.600 0.019 0.000 1.035 53 E CA 2.748 59.167 56.400 0.031 0.000 0.838 53 E CB -0.716 28.998 29.700 0.024 0.000 0.748 53 E HN 0.369 nan 8.360 nan 0.000 0.459 54 T N 0.220 114.779 114.554 0.009 0.000 2.720 54 T HA -0.170 4.180 4.350 -0.000 0.000 0.268 54 T C 1.885 176.586 174.700 0.002 0.000 1.037 54 T CA 1.553 63.643 62.100 -0.016 0.000 1.144 54 T CB -0.329 68.506 68.868 -0.056 0.000 0.864 54 T HN 0.210 nan 8.240 nan 0.000 0.444 55 R N 0.562 121.077 120.500 0.025 0.000 2.105 55 R HA -0.050 4.290 4.340 -0.000 0.000 0.239 55 R C 2.921 179.243 176.300 0.035 0.000 1.135 55 R CA 1.369 57.489 56.100 0.034 0.000 0.967 55 R CB -0.712 29.616 30.300 0.047 0.000 0.861 55 R HN 0.498 nan 8.270 nan 0.000 0.442 56 G N 0.083 108.903 108.800 0.034 0.000 2.443 56 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.219 56 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.219 56 G C 1.412 176.338 174.900 0.043 0.000 1.131 56 G CA 0.668 45.790 45.100 0.037 0.000 0.775 56 G HN 0.172 nan 8.290 nan 0.000 0.547 57 V N 0.421 120.355 119.914 0.033 0.000 2.488 57 V HA -0.025 4.095 4.120 -0.000 0.000 0.246 57 V C 2.573 178.708 176.094 0.069 0.000 1.046 57 V CA 1.070 63.392 62.300 0.037 0.000 1.053 57 V CB -0.662 31.160 31.823 -0.001 0.000 0.679 57 V HN 0.279 nan 8.190 nan 0.000 0.458 58 L N 0.925 122.178 121.223 0.050 0.000 1.990 58 L HA -0.218 4.122 4.340 -0.000 0.000 0.213 58 L C 2.528 179.499 176.870 0.168 0.000 1.072 58 L CA 2.634 57.530 54.840 0.094 0.000 0.755 58 L CB -0.766 41.326 42.059 0.054 0.000 0.889 58 L HN 0.411 nan 8.230 nan 0.000 0.432 59 K N -0.928 119.535 120.400 0.105 0.000 1.977 59 K HA -0.197 4.123 4.320 -0.000 0.000 0.218 59 K C 1.866 178.530 176.600 0.105 0.000 1.051 59 K CA 2.699 59.040 56.287 0.089 0.000 0.953 59 K CB -0.650 31.884 32.500 0.057 0.000 0.727 59 K HN 0.186 nan 8.250 nan 0.000 0.445 60 V N 1.165 121.137 119.914 0.096 0.000 2.257 60 V HA -0.327 3.793 4.120 -0.000 0.000 0.257 60 V C 2.203 178.380 176.094 0.140 0.000 1.077 60 V CA 2.352 64.710 62.300 0.096 0.000 1.063 60 V CB -0.857 31.019 31.823 0.089 0.000 0.664 60 V HN 0.408 nan 8.190 nan 0.000 0.450 61 F N -0.016 119.940 119.950 0.011 0.000 1.990 61 F HA -0.223 4.304 4.527 -0.000 0.000 0.297 61 F C 2.266 178.076 175.800 0.015 0.000 1.199 61 F CA 1.792 59.800 58.000 0.013 0.000 1.184 61 F CB -0.849 38.157 39.000 0.010 0.000 0.956 61 F HN -0.058 nan 8.300 nan 0.000 0.503 62 L N 0.331 121.599 121.223 0.076 0.000 2.054 62 L HA -0.403 3.937 4.340 -0.000 0.000 0.240 62 L C 2.447 179.275 176.870 -0.071 0.000 1.107 62 L CA 2.628 57.443 54.840 -0.042 0.000 0.833 62 L CB -1.501 40.597 42.059 0.065 0.000 0.929 62 L HN 0.402 nan 8.230 nan 0.000 0.447 63 E N -0.349 119.847 120.200 -0.007 0.000 2.181 63 E HA -0.333 4.017 4.350 -0.000 0.000 0.225 63 E C 1.752 178.324 176.600 -0.047 0.000 1.073 63 E CA 2.440 58.832 56.400 -0.013 0.000 0.916 63 E CB -0.184 29.523 29.700 0.012 0.000 0.793 63 E HN 0.547 nan 8.360 nan 0.000 0.472 64 N N -0.280 118.380 118.700 -0.066 0.000 2.013 64 N HA -0.153 4.587 4.740 -0.000 0.000 0.195 64 N C 1.852 177.279 175.510 -0.138 0.000 1.051 64 N CA 1.518 54.514 53.050 -0.090 0.000 0.851 64 N CB -0.387 38.059 38.487 -0.068 0.000 1.044 64 N HN -0.024 nan 8.380 nan 0.000 0.422 65 V N 1.198 120.950 119.914 -0.270 0.000 2.688 65 V HA -0.144 3.976 4.120 -0.000 0.000 0.256 65 V C 1.759 177.790 176.094 -0.105 0.000 1.084 65 V CA 1.220 63.383 62.300 -0.228 0.000 1.103 65 V CB -0.701 30.901 31.823 -0.368 0.000 0.688 65 V HN 0.338 nan 8.190 nan 0.000 0.480 66 I N -0.848 119.668 120.570 -0.090 0.000 2.867 66 I HA -0.033 4.137 4.170 -0.000 0.000 0.265 66 I C 2.574 178.682 176.117 -0.016 0.000 1.162 66 I CA 0.522 61.799 61.300 -0.039 0.000 1.471 66 I CB -0.480 37.499 38.000 -0.034 0.000 1.123 66 I HN 0.166 nan 8.210 nan 0.000 0.440 67 R N 1.842 122.326 120.500 -0.028 0.000 2.168 67 R HA -0.271 4.069 4.340 -0.000 0.000 0.242 67 R C 1.827 178.111 176.300 -0.027 0.000 1.123 67 R CA 2.787 58.871 56.100 -0.027 0.000 0.928 67 R CB -0.252 30.028 30.300 -0.033 0.000 0.873 67 R HN 0.258 nan 8.270 nan 0.000 0.434 68 D N -0.417 119.973 120.400 -0.018 0.000 2.120 68 D HA -0.183 4.457 4.640 -0.000 0.000 0.191 68 D C 1.749 178.131 176.300 0.137 0.000 0.994 68 D CA 2.020 56.025 54.000 0.009 0.000 0.838 68 D CB -0.532 40.319 40.800 0.085 0.000 0.976 68 D HN 0.459 nan 8.370 nan 0.000 0.447 69 A N 0.111 123.056 122.820 0.208 0.000 2.084 69 A HA -0.156 4.164 4.320 -0.000 0.000 0.221 69 A C 2.327 180.038 177.584 0.213 0.000 1.161 69 A CA 1.316 53.519 52.037 0.277 0.000 0.653 69 A CB -0.657 18.410 19.000 0.111 0.000 0.802 69 A HN 0.201 nan 8.150 nan 0.000 0.457 70 V N -0.840 119.137 119.914 0.105 0.000 2.374 70 V HA -0.130 3.990 4.120 -0.000 0.000 0.241 70 V C 2.511 178.636 176.094 0.052 0.000 1.034 70 V CA 2.354 64.696 62.300 0.071 0.000 1.037 70 V CB -0.650 31.192 31.823 0.031 0.000 0.682 70 V HN 0.593 nan 8.190 nan 0.000 0.463 71 T N -0.305 114.231 114.554 -0.030 0.000 2.946 71 T HA -0.217 4.133 4.350 -0.000 0.000 0.270 71 T C 1.312 175.900 174.700 -0.187 0.000 1.129 71 T CA 1.916 63.945 62.100 -0.120 0.000 1.103 71 T CB -0.393 68.345 68.868 -0.216 0.000 0.839 71 T HN 0.591 nan 8.240 nan 0.000 0.544 72 Y N 1.299 121.632 120.300 0.055 0.000 2.170 72 Y HA -0.042 4.508 4.550 0.000 0.000 0.280 72 Y C 3.022 178.987 175.900 0.108 0.000 1.097 72 Y CA 0.937 59.083 58.100 0.077 0.000 1.087 72 Y CB -1.060 37.461 38.460 0.101 0.000 1.016 72 Y HN 0.003 nan 8.280 nan 0.000 0.485 73 T N 0.349 115.056 114.554 0.255 0.000 2.567 73 T HA -0.351 3.999 4.350 -0.000 0.000 0.261 73 T C 1.699 176.471 174.700 0.120 0.000 1.123 73 T CA 2.107 64.298 62.100 0.153 0.000 1.166 73 T CB -0.599 68.331 68.868 0.103 0.000 0.860 73 T HN 0.364 nan 8.240 nan 0.000 0.436 74 E N -0.436 119.819 120.200 0.092 0.000 2.172 74 E HA -0.314 4.036 4.350 -0.000 0.000 0.213 74 E C 2.007 178.649 176.600 0.070 0.000 1.051 74 E CA 2.268 58.705 56.400 0.061 0.000 0.860 74 E CB -0.222 29.503 29.700 0.040 0.000 0.755 74 E HN 0.705 nan 8.360 nan 0.000 0.462 75 H N -0.871 118.207 119.070 0.013 0.000 2.329 75 H HA 0.153 4.709 4.556 -0.000 0.000 0.306 75 H C 1.609 176.953 175.328 0.026 0.000 1.062 75 H CA 1.305 57.356 56.048 0.005 0.000 1.364 75 H CB -0.129 29.624 29.762 -0.016 0.000 1.409 75 H HN 0.116 nan 8.280 nan 0.000 0.519 76 A N 0.802 123.740 122.820 0.198 0.000 2.292 76 A HA -0.102 4.218 4.320 -0.000 0.000 0.209 76 A C 0.597 178.191 177.584 0.017 0.000 1.209 76 A CA 1.045 53.156 52.037 0.122 0.000 0.746 76 A CB -0.888 18.206 19.000 0.156 0.000 0.764 76 A HN 0.676 nan 8.150 nan 0.000 0.492 77 K N -1.145 119.237 120.400 -0.031 0.000 3.096 77 K HA -0.184 4.136 4.320 -0.000 0.000 0.266 77 K C -0.021 176.582 176.600 0.005 0.000 1.043 77 K CA 0.856 57.124 56.287 -0.031 0.000 0.758 77 K CB -1.186 31.284 32.500 -0.049 0.000 1.260 77 K HN 0.636 nan 8.250 nan 0.000 0.481 78 R N 0.616 121.134 120.500 0.029 0.000 2.596 78 R HA 0.322 4.662 4.340 -0.000 0.000 0.267 78 R C 0.586 176.904 176.300 0.030 0.000 1.026 78 R CA -0.611 55.511 56.100 0.037 0.000 1.087 78 R CB 0.831 31.167 30.300 0.060 0.000 1.132 78 R HN 0.068 nan 8.270 nan 0.000 0.531 79 K N 0.482 120.898 120.400 0.026 0.000 2.676 79 K HA 0.213 4.533 4.320 -0.000 0.000 0.205 79 K C -1.072 175.540 176.600 0.021 0.000 1.084 79 K CA 0.147 56.447 56.287 0.021 0.000 1.057 79 K CB 1.176 33.684 32.500 0.014 0.000 0.791 79 K HN 0.477 nan 8.250 nan 0.000 0.484 80 T N -0.236 114.335 114.554 0.028 0.000 2.942 80 T HA 0.126 4.476 4.350 -0.000 0.000 0.327 80 T C -0.623 174.096 174.700 0.030 0.000 1.360 80 T CA -0.602 61.512 62.100 0.023 0.000 1.055 80 T CB 2.126 71.004 68.868 0.017 0.000 1.261 80 T HN -0.185 nan 8.240 nan 0.000 0.485 81 V N 2.549 122.475 119.914 0.020 0.000 2.056 81 V HA 0.241 4.361 4.120 -0.000 0.000 0.267 81 V C 1.336 177.432 176.094 0.004 0.000 1.535 81 V CA -0.878 61.436 62.300 0.023 0.000 1.475 81 V CB -1.194 30.637 31.823 0.013 0.000 1.441 81 V HN 1.100 nan 8.190 nan 0.000 0.500 82 T N 0.467 115.030 114.554 0.014 0.000 2.939 82 T HA 0.210 4.560 4.350 -0.000 0.000 0.312 82 T C 1.657 176.329 174.700 -0.047 0.000 1.064 82 T CA 0.313 62.409 62.100 -0.007 0.000 1.136 82 T CB 1.208 70.084 68.868 0.014 0.000 1.035 82 T HN 0.739 nan 8.240 nan 0.000 0.538 83 A N 4.328 127.108 122.820 -0.067 0.000 1.923 83 A HA -0.243 4.077 4.320 -0.000 0.000 0.222 83 A C 2.488 179.972 177.584 -0.166 0.000 1.258 83 A CA 2.555 54.531 52.037 -0.102 0.000 0.670 83 A CB -0.961 18.002 19.000 -0.061 0.000 0.834 83 A HN 0.836 nan 8.150 nan 0.000 0.470 84 M N 0.107 119.578 119.600 -0.216 0.000 2.089 84 M HA -0.200 4.280 4.480 -0.000 0.000 0.257 84 M C 1.632 177.535 176.300 -0.663 0.000 1.071 84 M CA 1.899 56.884 55.300 -0.524 0.000 1.096 84 M CB -1.647 30.734 32.600 -0.365 0.000 1.330 84 M HN 0.538 nan 8.290 nan 0.000 0.403 85 D N -0.278 119.988 120.400 -0.223 0.000 2.103 85 D HA -0.151 4.489 4.640 -0.000 0.000 0.190 85 D C 2.104 178.321 176.300 -0.139 0.000 0.997 85 D CA 1.824 55.769 54.000 -0.092 0.000 0.833 85 D CB -0.624 40.223 40.800 0.078 0.000 0.961 85 D HN 0.273 nan 8.370 nan 0.000 0.447 86 V N 1.566 121.416 119.914 -0.106 0.000 2.255 86 V HA -0.247 3.873 4.120 -0.000 0.000 0.247 86 V C 2.870 178.909 176.094 -0.093 0.000 1.051 86 V CA 1.479 63.736 62.300 -0.072 0.000 1.018 86 V CB -0.919 30.850 31.823 -0.089 0.000 0.641 86 V HN 0.040 nan 8.190 nan 0.000 0.445 87 V N -0.756 119.056 119.914 -0.170 0.000 2.255 87 V HA -0.333 3.787 4.120 -0.000 0.000 0.247 87 V C 2.235 178.238 176.094 -0.152 0.000 1.051 87 V CA 2.387 64.594 62.300 -0.155 0.000 1.018 87 V CB -1.149 30.548 31.823 -0.209 0.000 0.641 87 V HN 0.510 nan 8.190 nan 0.000 0.445 88 Y N 0.814 120.999 120.300 -0.192 0.000 2.151 88 Y HA -0.281 4.269 4.550 -0.000 0.000 0.284 88 Y C 2.613 178.422 175.900 -0.151 0.000 1.166 88 Y CA 1.190 59.108 58.100 -0.303 0.000 1.163 88 Y CB -0.559 37.444 38.460 -0.762 0.000 0.974 88 Y HN 0.250 nan 8.280 nan 0.000 0.511 89 A N -0.264 122.594 122.820 0.063 0.000 2.014 89 A HA -0.068 4.252 4.320 -0.000 0.000 0.218 89 A C 2.133 179.775 177.584 0.097 0.000 1.163 89 A CA 1.055 53.218 52.037 0.210 0.000 0.652 89 A CB -0.743 18.396 19.000 0.232 0.000 0.808 89 A HN 0.468 nan 8.150 nan 0.000 0.449 90 L N -0.510 120.743 121.223 0.050 0.000 2.049 90 L HA -0.122 4.218 4.340 -0.000 0.000 0.203 90 L C 2.594 179.509 176.870 0.076 0.000 1.074 90 L CA 1.676 56.544 54.840 0.046 0.000 0.749 90 L CB -0.420 41.672 42.059 0.055 0.000 0.907 90 L HN 0.468 nan 8.230 nan 0.000 0.439 91 K N 1.500 121.950 120.400 0.084 0.000 2.089 91 K HA -0.266 4.054 4.320 -0.000 0.000 0.210 91 K C 2.182 178.837 176.600 0.092 0.000 1.048 91 K CA 2.243 58.587 56.287 0.094 0.000 0.926 91 K CB -0.142 32.418 32.500 0.101 0.000 0.714 91 K HN 0.310 nan 8.250 nan 0.000 0.448 92 R N 0.103 120.665 120.500 0.104 0.000 2.280 92 R HA -0.037 4.303 4.340 -0.000 0.000 0.207 92 R C 1.730 178.077 176.300 0.079 0.000 1.043 92 R CA 1.190 57.352 56.100 0.102 0.000 1.006 92 R CB -0.004 30.386 30.300 0.151 0.000 0.885 92 R HN 0.347 nan 8.270 nan 0.000 0.467 93 Q N -0.671 119.173 119.800 0.073 0.000 2.373 93 Q HA 0.221 4.561 4.340 -0.000 0.000 0.210 93 Q C 0.684 176.724 176.000 0.066 0.000 0.913 93 Q CA 0.731 56.570 55.803 0.059 0.000 0.911 93 Q CB 1.207 29.970 28.738 0.043 0.000 1.040 93 Q HN 0.651 nan 8.270 nan 0.000 0.521 94 G N 0.530 109.374 108.800 0.074 0.000 2.902 94 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.215 94 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.215 94 G C -0.030 174.917 174.900 0.079 0.000 0.976 94 G CA -0.661 44.481 45.100 0.070 0.000 0.794 94 G HN 0.001 nan 8.290 nan 0.000 0.557 95 R N 2.179 122.736 120.500 0.094 0.000 3.463 95 R HA 0.332 4.672 4.340 -0.000 0.000 0.303 95 R C -0.349 176.014 176.300 0.105 0.000 1.370 95 R CA -0.308 55.856 56.100 0.106 0.000 1.524 95 R CB -0.153 30.241 30.300 0.157 0.000 1.389 95 R HN 0.207 nan 8.270 nan 0.000 0.640 96 T N 2.167 116.784 114.554 0.105 0.000 2.902 96 T HA 0.116 4.466 4.350 -0.000 0.000 0.301 96 T C 0.311 175.107 174.700 0.159 0.000 1.012 96 T CA 0.018 62.199 62.100 0.135 0.000 1.151 96 T CB 0.691 69.655 68.868 0.161 0.000 0.946 96 T HN 0.289 nan 8.240 nan 0.000 0.542 97 L N 4.280 125.612 121.223 0.182 0.000 2.322 97 L HA 0.550 4.890 4.340 -0.000 0.000 0.281 97 L C -1.435 175.625 176.870 0.317 0.000 1.014 97 L CA -0.781 54.173 54.840 0.190 0.000 0.815 97 L CB 0.775 42.938 42.059 0.173 0.000 1.247 97 L HN 0.439 nan 8.230 nan 0.000 0.421 98 Y N 4.439 124.719 120.300 -0.034 0.000 2.308 98 Y HA 0.701 5.251 4.550 0.001 0.000 0.329 98 Y C 1.131 176.926 175.900 -0.175 0.000 1.111 98 Y CA -0.828 57.226 58.100 -0.078 0.000 1.179 98 Y CB 1.570 39.985 38.460 -0.074 0.000 1.201 98 Y HN 0.810 nan 8.280 nan 0.000 0.483 99 G N 1.047 109.803 108.800 -0.073 0.000 3.675 99 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.206 99 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.206 99 G C 0.782 175.458 174.900 -0.373 0.000 1.086 99 G CA -0.352 44.549 45.100 -0.331 0.000 0.894 99 G HN 0.493 nan 8.290 nan 0.000 0.412 100 F N 1.939 121.882 119.950 -0.012 0.000 2.512 100 F HA 0.463 4.990 4.527 -0.000 0.000 0.296 100 F C 1.734 177.493 175.800 -0.068 0.000 1.110 100 F CA 1.331 59.308 58.000 -0.038 0.000 1.446 100 F CB 0.820 39.796 39.000 -0.042 0.000 1.092 100 F HN 0.629 nan 8.300 nan 0.000 0.554 101 G N -1.431 107.394 108.800 0.042 0.000 2.315 101 G HA2 0.403 4.363 3.960 -0.000 0.000 0.294 101 G HA3 0.403 4.363 3.960 -0.000 0.000 0.294 101 G C -0.290 174.560 174.900 -0.083 0.000 1.300 101 G CA -0.319 44.763 45.100 -0.029 0.000 0.843 101 G HN 0.465 nan 8.290 nan 0.000 0.527 102 G N 0.000 108.751 108.800 -0.082 0.000 5.446 102 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 102 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 102 G CA 0.000 45.065 45.100 -0.059 0.000 0.502 102 G HN 0.000 nan 8.290 nan 0.000 0.925