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 1b4f_1_C DATA FIRST_RESID 6 DATA SEQUENCE PDYTSFNTVD EWLEAIKMGQ YKESFANAGF TSFDVVSQMM MEDILRVGVT DATA SEQUENCE LAGHQKKILN SIQVMRAQMN QIQS 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 P HA 0.000 nan 4.420 nan 0.000 0.000 6 P C 0.000 176.990 177.300 -0.516 0.000 0.000 6 P CA 0.000 62.872 63.100 -0.380 0.000 0.000 6 P CB 0.000 31.519 31.700 -0.302 0.000 0.000 7 D N 1.318 121.459 120.400 -0.431 0.000 2.373 7 D HA 0.209 4.849 4.640 0.000 0.000 0.227 7 D C -0.411 175.712 176.300 -0.296 0.000 1.091 7 D CA -0.306 53.523 54.000 -0.285 0.000 0.840 7 D CB 0.615 41.343 40.800 -0.120 0.000 1.060 7 D HN 0.179 nan 8.370 nan 0.000 0.502 8 Y N 1.622 121.918 120.300 -0.006 0.000 2.571 8 Y HA 0.177 4.727 4.550 0.000 0.000 0.275 8 Y C 0.953 176.836 175.900 -0.028 0.000 1.179 8 Y CA -0.430 57.657 58.100 -0.022 0.000 1.242 8 Y CB -0.177 38.270 38.460 -0.021 0.000 1.126 8 Y HN 0.207 nan 8.280 nan 0.000 0.524 9 T N 1.875 116.493 114.554 0.108 0.000 2.800 9 T HA 0.177 4.527 4.350 0.000 0.000 0.283 9 T C 0.434 175.137 174.700 0.006 0.000 0.999 9 T CA 0.455 62.611 62.100 0.093 0.000 1.176 9 T CB 0.018 68.964 68.868 0.129 0.000 0.973 9 T HN 0.423 nan 8.240 nan 0.000 0.519 10 S N 2.461 118.140 115.700 -0.036 0.000 2.599 10 S HA 0.891 5.361 4.470 0.000 0.000 0.287 10 S C -1.065 173.435 174.600 -0.168 0.000 1.105 10 S CA -1.149 56.868 58.200 -0.304 0.000 0.899 10 S CB 1.584 64.655 63.200 -0.215 0.000 1.100 10 S HN 0.595 nan 8.310 nan 0.000 0.482 11 F N -0.200 119.805 119.950 0.092 0.000 2.619 11 F HA 0.635 5.162 4.527 0.000 0.000 0.308 11 F C 0.177 176.069 175.800 0.154 0.000 1.097 11 F CA -1.102 56.985 58.000 0.144 0.000 0.953 11 F CB 1.013 40.157 39.000 0.241 0.000 1.287 11 F HN 0.465 nan 8.300 nan 0.000 0.446 12 N N -0.220 118.694 118.700 0.357 0.000 2.250 12 N HA 0.096 4.836 4.740 0.000 0.000 0.190 12 N C -0.089 175.652 175.510 0.385 0.000 1.116 12 N CA 0.826 54.050 53.050 0.290 0.000 0.881 12 N CB 0.994 39.579 38.487 0.163 0.000 1.006 12 N HN 0.887 nan 8.380 nan 0.000 0.491 13 T N -4.004 110.808 114.554 0.429 0.000 2.841 13 T HA 0.354 4.704 4.350 0.000 0.000 0.296 13 T C 1.252 176.061 174.700 0.182 0.000 1.166 13 T CA -0.656 61.590 62.100 0.243 0.000 1.007 13 T CB 1.578 70.523 68.868 0.129 0.000 1.253 13 T HN -0.286 nan 8.240 nan 0.000 0.511 14 V N 1.011 120.822 119.914 -0.173 0.000 2.332 14 V HA -0.150 3.970 4.120 0.000 0.000 0.248 14 V C 2.382 178.529 176.094 0.088 0.000 1.055 14 V CA 2.276 64.482 62.300 -0.157 0.000 1.038 14 V CB -0.937 30.761 31.823 -0.209 0.000 0.651 14 V HN 0.903 nan 8.190 nan 0.000 0.450 15 D N 0.069 120.499 120.400 0.052 0.000 2.116 15 D HA -0.184 4.456 4.640 0.000 0.000 0.193 15 D C 2.261 178.594 176.300 0.055 0.000 0.998 15 D CA 1.540 55.560 54.000 0.034 0.000 0.836 15 D CB -0.195 40.629 40.800 0.041 0.000 0.951 15 D HN 0.577 nan 8.370 nan 0.000 0.449 16 E N -0.963 119.325 120.200 0.146 0.000 2.208 16 E HA -0.123 4.228 4.350 0.000 0.000 0.193 16 E C 1.821 178.515 176.600 0.156 0.000 0.988 16 E CA 0.295 56.801 56.400 0.177 0.000 0.828 16 E CB -0.093 29.775 29.700 0.281 0.000 0.763 16 E HN 0.421 nan 8.360 nan 0.000 0.478 17 W N 1.368 122.603 121.300 -0.109 0.000 2.409 17 W HA -0.071 4.589 4.660 0.000 0.000 0.299 17 W C 1.505 177.824 176.519 -0.333 0.000 1.203 17 W CA 0.909 57.932 57.345 -0.537 0.000 1.298 17 W CB -0.169 28.988 29.460 -0.504 0.000 1.127 17 W HN -0.078 nan 8.180 nan 0.000 0.528 18 L N 0.734 121.752 121.223 -0.341 0.000 2.083 18 L HA -0.207 4.134 4.340 0.000 0.000 0.209 18 L C 2.371 178.992 176.870 -0.415 0.000 1.083 18 L CA 1.905 56.388 54.840 -0.596 0.000 0.752 18 L CB -0.791 41.018 42.059 -0.417 0.000 0.899 18 L HN 0.057 nan 8.230 nan 0.000 0.433 19 E N 0.024 120.087 120.200 -0.229 0.000 2.152 19 E HA -0.152 4.198 4.350 0.000 0.000 0.192 19 E C 2.259 178.766 176.600 -0.155 0.000 0.983 19 E CA 0.961 57.270 56.400 -0.153 0.000 0.818 19 E CB -0.153 29.509 29.700 -0.063 0.000 0.758 19 E HN 0.482 nan 8.360 nan 0.000 0.467 20 A N 1.626 124.348 122.820 -0.162 0.000 2.067 20 A HA -0.091 4.229 4.320 0.000 0.000 0.219 20 A C 2.072 179.533 177.584 -0.205 0.000 1.158 20 A CA 0.808 52.783 52.037 -0.104 0.000 0.661 20 A CB -0.619 18.412 19.000 0.051 0.000 0.801 20 A HN 0.391 nan 8.150 nan 0.000 0.452 21 I N -5.668 114.664 120.570 -0.397 0.000 3.914 21 I HA 0.289 4.459 4.170 0.000 0.000 0.333 21 I C -0.003 175.933 176.117 -0.301 0.000 1.449 21 I CA -0.328 60.750 61.300 -0.371 0.000 1.135 21 I CB -0.044 37.608 38.000 -0.580 0.000 1.073 21 I HN 0.017 nan 8.210 nan 0.000 0.401 22 K N 1.392 121.641 120.400 -0.252 0.000 3.035 22 K HA -0.137 4.183 4.320 0.000 0.000 0.262 22 K C 0.225 176.672 176.600 -0.255 0.000 1.024 22 K CA 0.648 56.809 56.287 -0.209 0.000 0.748 22 K CB -0.904 31.506 32.500 -0.151 0.000 1.247 22 K HN 0.483 nan 8.250 nan 0.000 0.482 23 M N -0.983 118.438 119.600 -0.299 0.000 2.685 23 M HA 0.083 4.563 4.480 0.000 0.000 0.355 23 M C 1.635 177.803 176.300 -0.219 0.000 1.197 23 M CA 0.360 55.513 55.300 -0.245 0.000 0.947 23 M CB 0.545 32.999 32.600 -0.243 0.000 1.346 23 M HN 0.277 nan 8.290 nan 0.000 0.516 24 G N 1.362 110.024 108.800 -0.230 0.000 2.479 24 G HA2 -0.239 3.721 3.960 0.000 0.000 0.220 24 G HA3 -0.239 3.721 3.960 0.000 0.000 0.220 24 G C 1.296 176.080 174.900 -0.193 0.000 1.115 24 G CA 0.678 45.666 45.100 -0.187 0.000 0.757 24 G HN 0.707 nan 8.290 nan 0.000 0.560 25 Q N -0.703 118.918 119.800 -0.299 0.000 2.439 25 Q HA -0.093 4.247 4.340 0.000 0.000 0.211 25 Q C 1.145 176.906 176.000 -0.398 0.000 0.978 25 Q CA 0.955 56.532 55.803 -0.375 0.000 0.897 25 Q CB -0.356 28.070 28.738 -0.520 0.000 0.956 25 Q HN 0.586 nan 8.270 nan 0.000 0.483 26 Y N 0.436 120.706 120.300 -0.049 0.000 2.485 26 Y HA 0.306 4.856 4.550 0.000 0.000 0.260 26 Y C 1.597 177.529 175.900 0.053 0.000 1.173 26 Y CA -0.585 57.544 58.100 0.049 0.000 1.252 26 Y CB 0.380 38.919 38.460 0.132 0.000 1.123 26 Y HN -0.007 nan 8.280 nan 0.000 0.524 27 K N 0.893 121.319 120.400 0.044 0.000 2.015 27 K HA -0.298 4.022 4.320 0.000 0.000 0.216 27 K C 1.925 178.612 176.600 0.145 0.000 1.052 27 K CA 2.188 58.497 56.287 0.038 0.000 0.937 27 K CB -0.096 32.403 32.500 -0.003 0.000 0.719 27 K HN 0.398 nan 8.250 nan 0.000 0.446 28 E N 0.193 120.466 120.200 0.122 0.000 2.150 28 E HA -0.151 4.199 4.350 0.000 0.000 0.193 28 E C 2.024 178.734 176.600 0.183 0.000 0.985 28 E CA 0.900 57.376 56.400 0.128 0.000 0.814 28 E CB 0.084 29.832 29.700 0.081 0.000 0.752 28 E HN 0.150 nan 8.360 nan 0.000 0.466 29 S N -0.770 115.079 115.700 0.249 0.000 2.387 29 S HA -0.099 4.371 4.470 0.000 0.000 0.226 29 S C 1.590 176.391 174.600 0.335 0.000 1.026 29 S CA 0.655 59.015 58.200 0.265 0.000 0.972 29 S CB -0.267 63.119 63.200 0.309 0.000 0.814 29 S HN 0.272 nan 8.310 nan 0.000 0.477 30 F N 2.169 122.228 119.950 0.181 0.000 2.075 30 F HA 0.068 4.595 4.527 0.000 0.000 0.297 30 F C 2.701 178.625 175.800 0.208 0.000 1.113 30 F CA 0.896 59.041 58.000 0.240 0.000 1.218 30 F CB -1.208 37.913 39.000 0.202 0.000 0.984 30 F HN 0.280 nan 8.300 nan 0.000 0.472 31 A N 0.155 123.174 122.820 0.332 0.000 1.908 31 A HA -0.223 4.098 4.320 0.000 0.000 0.218 31 A C 2.110 179.757 177.584 0.106 0.000 1.181 31 A CA 2.035 54.176 52.037 0.174 0.000 0.627 31 A CB -0.871 18.203 19.000 0.122 0.000 0.818 31 A HN 0.376 nan 8.150 nan 0.000 0.445 32 N N 0.403 119.171 118.700 0.113 0.000 2.166 32 N HA -0.077 4.663 4.740 0.000 0.000 0.186 32 N C 1.626 177.152 175.510 0.027 0.000 1.019 32 N CA 1.539 54.626 53.050 0.062 0.000 0.856 32 N CB -0.521 38.008 38.487 0.070 0.000 0.993 32 N HN 0.480 nan 8.380 nan 0.000 0.426 33 A N -0.564 122.286 122.820 0.049 0.000 2.208 33 A HA 0.390 4.710 4.320 0.000 0.000 0.209 33 A C 1.484 178.906 177.584 -0.271 0.000 1.161 33 A CA 1.032 53.045 52.037 -0.040 0.000 0.782 33 A CB -0.250 18.812 19.000 0.104 0.000 0.816 33 A HN 0.352 nan 8.150 nan 0.000 0.477 34 G N -2.234 106.444 108.800 -0.204 0.000 2.163 34 G HA2 -0.195 3.765 3.960 0.000 0.000 0.213 34 G HA3 -0.195 3.765 3.960 0.000 0.000 0.213 34 G C -0.105 174.559 174.900 -0.392 0.000 0.991 34 G CA -0.095 44.821 45.100 -0.307 0.000 0.653 34 G HN 0.325 nan 8.290 nan 0.000 0.518 35 F N 2.642 122.590 119.950 -0.005 0.000 2.515 35 F HA 0.476 5.003 4.527 0.000 0.000 0.353 35 F C 1.642 177.473 175.800 0.051 0.000 1.213 35 F CA 0.530 58.537 58.000 0.012 0.000 1.194 35 F CB 0.965 39.956 39.000 -0.015 0.000 1.488 35 F HN 0.131 nan 8.300 nan 0.000 0.619 36 T N -3.205 111.387 114.554 0.063 0.000 3.003 36 T HA 0.214 4.564 4.350 0.000 0.000 0.261 36 T C 0.454 175.093 174.700 -0.101 0.000 1.003 36 T CA 0.160 62.257 62.100 -0.005 0.000 0.917 36 T CB -0.014 68.844 68.868 -0.016 0.000 1.084 36 T HN 0.319 nan 8.240 nan 0.000 0.522 37 S N -0.389 115.243 115.700 -0.115 0.000 2.570 37 S HA 0.667 5.137 4.470 0.000 0.000 0.286 37 S C -0.020 174.422 174.600 -0.263 0.000 1.099 37 S CA -0.816 57.270 58.200 -0.190 0.000 0.913 37 S CB 0.980 64.146 63.200 -0.056 0.000 1.085 37 S HN -0.080 nan 8.310 nan 0.000 0.480 38 F N 1.333 121.271 119.950 -0.021 0.000 2.293 38 F HA 0.012 4.539 4.527 0.000 0.000 0.300 38 F C 2.015 177.784 175.800 -0.052 0.000 1.086 38 F CA 0.950 58.893 58.000 -0.095 0.000 1.375 38 F CB -0.543 38.391 39.000 -0.110 0.000 1.045 38 F HN 0.576 nan 8.300 nan 0.000 0.516 39 D N -0.290 120.175 120.400 0.107 0.000 2.133 39 D HA -0.177 4.463 4.640 0.000 0.000 0.195 39 D C 2.521 178.858 176.300 0.062 0.000 0.997 39 D CA 1.448 55.492 54.000 0.073 0.000 0.840 39 D CB -0.660 40.169 40.800 0.048 0.000 0.947 39 D HN 0.249 nan 8.370 nan 0.000 0.452 40 V N 0.108 120.061 119.914 0.064 0.000 2.599 40 V HA -0.100 4.020 4.120 0.000 0.000 0.245 40 V C 2.320 178.507 176.094 0.155 0.000 1.046 40 V CA 0.687 63.056 62.300 0.114 0.000 1.065 40 V CB 0.141 32.037 31.823 0.122 0.000 0.703 40 V HN -0.029 nan 8.190 nan 0.000 0.464 41 V N 1.446 121.426 119.914 0.109 0.000 2.407 41 V HA -0.205 3.915 4.120 0.000 0.000 0.248 41 V C 2.795 178.892 176.094 0.005 0.000 1.055 41 V CA 2.396 64.723 62.300 0.045 0.000 1.049 41 V CB -0.745 31.037 31.823 -0.068 0.000 0.662 41 V HN 0.824 nan 8.190 nan 0.000 0.455 42 S N -0.221 115.491 115.700 0.021 0.000 2.469 42 S HA -0.221 4.249 4.470 0.000 0.000 0.238 42 S C 1.612 176.225 174.600 0.022 0.000 0.998 42 S CA 1.276 59.485 58.200 0.014 0.000 0.957 42 S CB -0.340 62.875 63.200 0.026 0.000 0.764 42 S HN 0.770 nan 8.310 nan 0.000 0.514 43 Q N -0.059 119.762 119.800 0.034 0.000 2.282 43 Q HA 0.368 4.708 4.340 0.000 0.000 0.206 43 Q C -0.030 175.982 176.000 0.019 0.000 0.878 43 Q CA -0.246 55.577 55.803 0.033 0.000 0.944 43 Q CB 0.051 28.818 28.738 0.047 0.000 1.100 43 Q HN 0.572 nan 8.270 nan 0.000 0.509 44 M N 1.133 120.726 119.600 -0.012 0.000 2.250 44 M HA 0.044 4.524 4.480 0.000 0.000 0.337 44 M C -0.025 176.238 176.300 -0.062 0.000 1.161 44 M CA 0.811 56.056 55.300 -0.091 0.000 1.088 44 M CB 0.421 32.860 32.600 -0.269 0.000 1.639 44 M HN 0.076 nan 8.290 nan 0.000 0.447 45 M N 1.514 121.073 119.600 -0.069 0.000 2.821 45 M HA 0.300 4.780 4.480 0.000 0.000 0.294 45 M C 0.682 176.942 176.300 -0.066 0.000 1.195 45 M CA -0.671 54.603 55.300 -0.043 0.000 0.784 45 M CB 0.997 33.584 32.600 -0.021 0.000 1.755 45 M HN 0.815 nan 8.290 nan 0.000 0.477 46 M N 1.173 120.746 119.600 -0.045 0.000 2.149 46 M HA -0.148 4.332 4.480 0.000 0.000 0.261 46 M C 1.564 177.826 176.300 -0.063 0.000 1.064 46 M CA 2.107 57.376 55.300 -0.052 0.000 1.102 46 M CB -0.415 32.166 32.600 -0.032 0.000 1.369 46 M HN 0.696 nan 8.290 nan 0.000 0.408 47 E N -0.156 120.015 120.200 -0.048 0.000 2.118 47 E HA -0.216 4.134 4.350 0.000 0.000 0.195 47 E C 1.491 178.055 176.600 -0.060 0.000 0.992 47 E CA 1.532 57.908 56.400 -0.040 0.000 0.804 47 E CB -0.124 29.565 29.700 -0.019 0.000 0.741 47 E HN 0.645 nan 8.360 nan 0.000 0.458 48 D N 0.235 120.578 120.400 -0.095 0.000 2.149 48 D HA -0.113 4.527 4.640 0.000 0.000 0.201 48 D C 2.081 178.207 176.300 -0.291 0.000 0.972 48 D CA 0.675 54.575 54.000 -0.168 0.000 0.835 48 D CB -0.047 40.586 40.800 -0.280 0.000 0.966 48 D HN 0.257 nan 8.370 nan 0.000 0.476 49 I N 1.057 121.469 120.570 -0.264 0.000 2.208 49 I HA -0.250 3.920 4.170 0.000 0.000 0.245 49 I C 2.453 178.460 176.117 -0.183 0.000 1.097 49 I CA 0.842 61.988 61.300 -0.255 0.000 1.363 49 I CB -0.131 37.772 38.000 -0.162 0.000 1.051 49 I HN -0.033 nan 8.210 nan 0.000 0.413 50 L N -0.204 120.950 121.223 -0.116 0.000 2.093 50 L HA -0.172 4.168 4.340 0.000 0.000 0.208 50 L C 2.735 179.572 176.870 -0.056 0.000 1.085 50 L CA 0.936 55.734 54.840 -0.070 0.000 0.755 50 L CB -0.628 41.405 42.059 -0.043 0.000 0.904 50 L HN 0.182 nan 8.230 nan 0.000 0.435 51 R N 0.482 120.947 120.500 -0.058 0.000 2.120 51 R HA -0.119 4.221 4.340 0.000 0.000 0.234 51 R C 1.755 178.047 176.300 -0.013 0.000 1.123 51 R CA 1.760 57.849 56.100 -0.019 0.000 0.975 51 R CB -0.178 30.131 30.300 0.015 0.000 0.866 51 R HN 0.419 nan 8.270 nan 0.000 0.446 52 V N -3.069 116.798 119.914 -0.079 0.000 3.499 52 V HA 0.357 4.477 4.120 0.000 0.000 0.308 52 V C 0.856 176.962 176.094 0.019 0.000 1.319 52 V CA 0.511 62.783 62.300 -0.045 0.000 1.194 52 V CB -0.029 31.670 31.823 -0.206 0.000 1.072 52 V HN 0.385 nan 8.190 nan 0.000 0.426 53 G N -0.041 108.762 108.800 0.006 0.000 2.136 53 G HA2 -0.203 3.757 3.960 0.000 0.000 0.242 53 G HA3 -0.203 3.757 3.960 0.000 0.000 0.242 53 G C -0.001 174.928 174.900 0.047 0.000 0.989 53 G CA -0.012 45.126 45.100 0.063 0.000 0.682 53 G HN 0.874 nan 8.290 nan 0.000 0.522 54 V N 1.907 121.750 119.914 -0.117 0.000 2.372 54 V HA 0.499 4.619 4.120 0.000 0.000 0.261 54 V C 1.468 177.527 176.094 -0.059 0.000 1.055 54 V CA 0.872 63.043 62.300 -0.214 0.000 0.930 54 V CB 0.835 32.381 31.823 -0.461 0.000 1.031 54 V HN 0.661 nan 8.190 nan 0.000 0.479 55 T N 1.826 116.392 114.554 0.019 0.000 2.971 55 T HA 0.326 4.676 4.350 0.000 0.000 0.252 55 T C 0.450 175.137 174.700 -0.021 0.000 1.022 55 T CA -0.133 61.968 62.100 0.002 0.000 0.980 55 T CB 0.002 68.880 68.868 0.016 0.000 1.044 55 T HN 0.282 nan 8.240 nan 0.000 0.501 56 L N 2.052 123.246 121.223 -0.048 0.000 2.410 56 L HA 0.498 4.838 4.340 0.000 0.000 0.273 56 L C 1.978 178.803 176.870 -0.074 0.000 1.152 56 L CA -0.454 54.306 54.840 -0.134 0.000 0.855 56 L CB 0.460 42.278 42.059 -0.403 0.000 1.129 56 L HN 0.202 nan 8.230 nan 0.000 0.463 57 A N 3.789 126.577 122.820 -0.054 0.000 1.892 57 A HA -0.175 4.145 4.320 0.000 0.000 0.218 57 A C 2.204 179.791 177.584 0.006 0.000 1.188 57 A CA 2.089 54.114 52.037 -0.020 0.000 0.631 57 A CB -1.190 17.800 19.000 -0.018 0.000 0.822 57 A HN 0.970 nan 8.150 nan 0.000 0.447 58 G N -1.358 107.444 108.800 0.003 0.000 2.440 58 G HA2 -0.274 3.686 3.960 0.000 0.000 0.218 58 G HA3 -0.274 3.686 3.960 0.000 0.000 0.218 58 G C 1.435 176.438 174.900 0.171 0.000 1.154 58 G CA 1.207 46.347 45.100 0.066 0.000 0.767 58 G HN 0.815 nan 8.290 nan 0.000 0.552 59 H N -0.160 118.923 119.070 0.021 0.000 2.357 59 H HA -0.027 4.530 4.556 0.000 0.000 0.301 59 H C 2.924 178.234 175.328 -0.031 0.000 1.082 59 H CA 1.039 57.102 56.048 0.025 0.000 1.342 59 H CB 0.152 29.973 29.762 0.100 0.000 1.389 59 H HN 0.398 nan 8.280 nan 0.000 0.511 60 Q N 0.957 120.810 119.800 0.089 0.000 2.096 60 Q HA -0.143 4.197 4.340 0.000 0.000 0.204 60 Q C 2.103 178.117 176.000 0.023 0.000 0.982 60 Q CA 1.265 57.077 55.803 0.015 0.000 0.850 60 Q CB 0.066 28.800 28.738 -0.006 0.000 0.901 60 Q HN 0.429 nan 8.270 nan 0.000 0.422 61 K N 0.410 120.830 120.400 0.035 0.000 2.103 61 K HA -0.139 4.181 4.320 0.000 0.000 0.204 61 K C 2.049 178.667 176.600 0.031 0.000 1.052 61 K CA 0.982 57.286 56.287 0.029 0.000 0.945 61 K CB -0.010 32.506 32.500 0.028 0.000 0.722 61 K HN -0.090 nan 8.250 nan 0.000 0.443 62 K N 1.738 122.157 120.400 0.032 0.000 2.026 62 K HA -0.073 4.247 4.320 0.000 0.000 0.208 62 K C 1.772 178.369 176.600 -0.006 0.000 1.048 62 K CA 1.284 57.573 56.287 0.004 0.000 0.929 62 K CB -0.202 32.287 32.500 -0.019 0.000 0.713 62 K HN 0.053 nan 8.250 nan 0.000 0.439 63 I N 0.279 120.847 120.570 -0.003 0.000 2.202 63 I HA -0.247 3.924 4.170 0.000 0.000 0.242 63 I C 2.069 178.257 176.117 0.118 0.000 1.091 63 I CA 1.001 62.323 61.300 0.037 0.000 1.368 63 I CB -0.200 37.830 38.000 0.050 0.000 1.058 63 I HN 0.121 nan 8.210 nan 0.000 0.410 64 L N 0.395 121.661 121.223 0.072 0.000 2.083 64 L HA -0.213 4.127 4.340 0.000 0.000 0.209 64 L C 2.029 178.947 176.870 0.079 0.000 1.083 64 L CA 1.755 56.637 54.840 0.070 0.000 0.752 64 L CB -0.776 41.303 42.059 0.033 0.000 0.899 64 L HN 0.330 nan 8.230 nan 0.000 0.433 65 N N -0.667 118.073 118.700 0.066 0.000 2.244 65 N HA -0.176 4.564 4.740 0.000 0.000 0.183 65 N C 2.015 177.584 175.510 0.099 0.000 1.016 65 N CA 1.224 54.313 53.050 0.064 0.000 0.866 65 N CB -0.035 38.478 38.487 0.044 0.000 0.980 65 N HN 0.279 nan 8.380 nan 0.000 0.430 66 S N 0.678 116.460 115.700 0.136 0.000 2.423 66 S HA -0.010 4.460 4.470 0.000 0.000 0.231 66 S C 1.813 176.600 174.600 0.312 0.000 1.014 66 S CA 0.522 58.863 58.200 0.236 0.000 0.965 66 S CB -0.304 63.031 63.200 0.225 0.000 0.785 66 S HN 0.238 nan 8.310 nan 0.000 0.495 67 I N 1.280 122.006 120.570 0.261 0.000 2.353 67 I HA -0.136 4.034 4.170 0.000 0.000 0.248 67 I C 2.976 179.147 176.117 0.090 0.000 1.119 67 I CA 1.471 62.866 61.300 0.159 0.000 1.417 67 I CB -0.337 37.739 38.000 0.127 0.000 1.078 67 I HN 0.459 nan 8.210 nan 0.000 0.421 68 Q N 0.653 120.504 119.800 0.085 0.000 2.119 68 Q HA -0.171 4.169 4.340 0.000 0.000 0.201 68 Q C 2.310 178.343 176.000 0.055 0.000 0.972 68 Q CA 1.561 57.398 55.803 0.056 0.000 0.847 68 Q CB 0.148 28.915 28.738 0.047 0.000 0.903 68 Q HN 0.325 nan 8.270 nan 0.000 0.433 69 V N 1.178 121.138 119.914 0.076 0.000 2.427 69 V HA -0.290 3.830 4.120 0.000 0.000 0.248 69 V C 2.377 178.507 176.094 0.060 0.000 1.051 69 V CA 1.948 64.291 62.300 0.071 0.000 1.048 69 V CB -0.519 31.361 31.823 0.095 0.000 0.666 69 V HN 0.538 nan 8.190 nan 0.000 0.456 70 M N -0.333 119.304 119.600 0.062 0.000 2.086 70 M HA -0.225 4.255 4.480 0.000 0.000 0.261 70 M C 2.463 178.760 176.300 -0.005 0.000 1.067 70 M CA 1.936 57.238 55.300 0.004 0.000 1.116 70 M CB -0.224 32.339 32.600 -0.062 0.000 1.348 70 M HN 0.179 nan 8.290 nan 0.000 0.407 71 R N 0.077 120.582 120.500 0.010 0.000 2.081 71 R HA -0.110 4.230 4.340 0.000 0.000 0.235 71 R C 2.307 178.613 176.300 0.010 0.000 1.131 71 R CA 1.573 57.678 56.100 0.009 0.000 0.960 71 R CB -0.649 29.661 30.300 0.017 0.000 0.856 71 R HN 0.535 nan 8.270 nan 0.000 0.436 72 A N 0.799 123.628 122.820 0.016 0.000 1.933 72 A HA -0.241 4.079 4.320 0.000 0.000 0.218 72 A C 2.086 179.675 177.584 0.008 0.000 1.175 72 A CA 1.334 53.380 52.037 0.014 0.000 0.628 72 A CB -0.453 18.558 19.000 0.019 0.000 0.814 72 A HN 0.376 nan 8.150 nan 0.000 0.444 73 Q N -1.005 118.799 119.800 0.006 0.000 2.079 73 Q HA -0.113 4.227 4.340 0.000 0.000 0.200 73 Q C 2.109 178.103 176.000 -0.009 0.000 0.974 73 Q CA 1.585 57.387 55.803 -0.002 0.000 0.840 73 Q CB -0.159 28.576 28.738 -0.006 0.000 0.898 73 Q HN 0.717 nan 8.270 nan 0.000 0.430 74 M N 0.323 119.916 119.600 -0.012 0.000 2.159 74 M HA -0.146 4.334 4.480 0.000 0.000 0.263 74 M C 1.474 177.772 176.300 -0.003 0.000 1.063 74 M CA 0.955 56.249 55.300 -0.010 0.000 1.110 74 M CB -0.078 32.518 32.600 -0.007 0.000 1.374 74 M HN 0.148 nan 8.290 nan 0.000 0.411 75 N N 0.521 119.222 118.700 0.001 0.000 2.459 75 N HA -0.118 4.622 4.740 0.000 0.000 0.181 75 N C 1.557 177.068 175.510 0.002 0.000 1.046 75 N CA 1.002 54.053 53.050 0.003 0.000 0.904 75 N CB -0.096 38.395 38.487 0.006 0.000 0.964 75 N HN 0.609 nan 8.380 nan 0.000 0.444 76 Q N -0.083 119.717 119.800 0.001 0.000 2.204 76 Q HA 0.170 4.510 4.340 0.000 0.000 0.198 76 Q C 1.941 177.940 176.000 -0.001 0.000 0.946 76 Q CA 0.525 56.328 55.803 0.000 0.000 0.859 76 Q CB -0.217 28.521 28.738 0.000 0.000 0.946 76 Q HN 0.205 nan 8.270 nan 0.000 0.474 77 I N 1.425 121.992 120.570 -0.004 0.000 2.118 77 I HA -0.341 3.829 4.170 0.000 0.000 0.241 77 I C 2.360 178.476 176.117 -0.002 0.000 1.070 77 I CA 1.766 63.063 61.300 -0.005 0.000 1.327 77 I CB -0.393 37.602 38.000 -0.009 0.000 1.034 77 I HN 0.356 nan 8.210 nan 0.000 0.405 78 Q N 0.458 120.257 119.800 -0.001 0.000 2.291 78 Q HA -0.118 4.222 4.340 0.000 0.000 0.206 78 Q C 1.318 177.319 176.000 0.001 0.000 0.976 78 Q CA 1.107 56.910 55.803 0.001 0.000 0.875 78 Q CB -0.144 28.596 28.738 0.003 0.000 0.927 78 Q HN 0.615 nan 8.270 nan 0.000 0.450 79 S N 0.000 115.701 115.700 0.001 0.000 0.000 79 S HA 0.000 4.470 4.470 0.000 0.000 0.000 79 S CA 0.000 58.201 58.200 0.001 0.000 0.000 79 S CB 0.000 63.201 63.200 0.001 0.000 0.000 79 S HN 0.000 nan 8.310 nan 0.000 0.000