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 1jnp_1_A DATA FIRST_RESID 8 DATA SEQUENCE RAETPAHPNR LWIWEKHVYL DEFRRSWLPV VIKSNEKFQV ILRQEDVTLG DATA SEQUENCE EAMSPSQLVP YELPLMWQLY PKDRYRSADS MYWQILYHIK FRDVEDMLLE DATA SEQUENCE L 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 8 R HA 0.000 nan 4.340 nan 0.000 0.208 8 R C 0.000 176.480 176.300 0.301 0.000 0.893 8 R CA 0.000 56.147 56.100 0.078 0.000 0.921 8 R CB 0.000 30.051 30.300 -0.415 0.000 0.687 9 A N 1.759 124.686 122.820 0.178 0.000 2.311 9 A HA 0.570 4.890 4.320 0.000 0.000 0.334 9 A C 0.358 177.989 177.584 0.080 0.000 1.139 9 A CA -0.586 51.523 52.037 0.120 0.000 0.830 9 A CB 1.078 20.111 19.000 0.055 0.000 1.234 9 A HN 0.228 nan 8.150 nan 0.000 0.483 10 E N 0.539 120.770 120.200 0.051 0.000 2.392 10 E HA 0.245 4.595 4.350 0.000 0.000 0.256 10 E C -0.931 175.659 176.600 -0.016 0.000 1.145 10 E CA 0.116 56.539 56.400 0.039 0.000 0.929 10 E CB 0.135 29.884 29.700 0.082 0.000 0.998 10 E HN 0.307 nan 8.360 nan 0.000 0.442 11 T N 3.780 118.282 114.554 -0.086 0.000 2.758 11 T HA 0.269 4.619 4.350 0.000 0.000 0.285 11 T C -1.781 172.745 174.700 -0.290 0.000 0.981 11 T CA -1.346 60.570 62.100 -0.307 0.000 0.965 11 T CB 1.520 69.907 68.868 -0.800 0.000 0.927 11 T HN 0.377 nan 8.240 nan 0.000 0.448 12 P HA -0.044 nan 4.420 nan 0.000 0.202 12 P C 0.454 177.435 177.300 -0.532 0.000 1.171 12 P CA 0.463 63.398 63.100 -0.275 0.000 0.925 12 P CB -0.250 31.361 31.700 -0.149 0.000 0.760 13 A N 1.502 124.154 122.820 -0.280 0.000 2.580 13 A HA -0.031 4.289 4.320 0.000 0.000 0.244 13 A C 0.217 177.811 177.584 0.017 0.000 1.045 13 A CA 0.694 52.651 52.037 -0.134 0.000 0.761 13 A CB -0.982 18.006 19.000 -0.018 0.000 0.962 13 A HN 0.312 nan 8.150 nan 0.000 0.512 14 H N 2.409 121.671 119.070 0.320 0.000 2.492 14 H HA 0.451 5.007 4.556 -0.000 0.000 0.345 14 H C -2.329 173.202 175.328 0.337 0.000 1.136 14 H CA -2.062 54.209 56.048 0.372 0.000 1.202 14 H CB 0.865 30.780 29.762 0.255 0.000 1.524 14 H HN 0.452 nan 8.280 nan 0.000 0.506 15 P HA -0.020 nan 4.420 nan 0.000 0.268 15 P C 1.011 178.409 177.300 0.162 0.000 1.208 15 P CA 0.007 63.284 63.100 0.294 0.000 0.777 15 P CB 1.269 33.018 31.700 0.081 0.000 0.875 16 N N 1.315 120.016 118.700 0.003 0.000 2.220 16 N HA -0.054 4.686 4.740 0.000 0.000 0.182 16 N C -0.120 175.349 175.510 -0.068 0.000 1.023 16 N CA 0.648 53.680 53.050 -0.030 0.000 0.856 16 N CB 0.337 38.779 38.487 -0.075 0.000 0.997 16 N HN 0.316 nan 8.380 nan 0.000 0.429 17 R N 0.290 120.663 120.500 -0.211 0.000 2.750 17 R HA 0.467 4.807 4.340 0.000 0.000 0.281 17 R C -1.049 175.011 176.300 -0.400 0.000 0.972 17 R CA -0.539 55.270 56.100 -0.485 0.000 0.912 17 R CB 2.020 31.616 30.300 -1.173 0.000 1.187 17 R HN 0.016 nan 8.270 nan 0.000 0.464 18 L N 2.991 124.009 121.223 -0.343 0.000 2.457 18 L HA 0.358 4.698 4.340 0.000 0.000 0.252 18 L C -0.648 176.337 176.870 0.191 0.000 1.132 18 L CA -0.327 54.476 54.840 -0.062 0.000 0.938 18 L CB 0.383 42.269 42.059 -0.288 0.000 1.246 18 L HN 0.595 nan 8.230 nan 0.000 0.476 19 W N 2.210 123.685 121.300 0.291 0.000 2.112 19 W HA 0.086 4.746 4.660 -0.000 0.000 0.349 19 W C 0.561 177.319 176.519 0.398 0.000 1.289 19 W CA -0.554 56.955 57.345 0.273 0.000 1.256 19 W CB 1.224 30.795 29.460 0.187 0.000 1.148 19 W HN 0.155 nan 8.180 nan 0.000 0.590 20 I N 2.550 123.328 120.570 0.346 0.000 2.395 20 I HA 0.004 4.174 4.170 0.000 0.000 0.289 20 I C 0.511 176.671 176.117 0.072 0.000 1.023 20 I CA -1.162 60.065 61.300 -0.122 0.000 1.350 20 I CB 0.607 38.461 38.000 -0.244 0.000 1.409 20 I HN 0.532 nan 8.210 nan 0.000 0.507 21 W N 5.807 127.055 121.300 -0.085 0.000 2.848 21 W HA 0.138 4.799 4.660 0.001 0.000 0.288 21 W C 0.356 176.839 176.519 -0.060 0.000 1.060 21 W CA 0.238 57.571 57.345 -0.020 0.000 1.712 21 W CB 0.410 29.886 29.460 0.026 0.000 1.155 21 W HN 0.451 nan 8.180 nan 0.000 0.540 22 E N 0.703 121.037 120.200 0.222 0.000 2.243 22 E HA 0.032 4.382 4.350 0.000 0.000 0.260 22 E C 1.434 178.009 176.600 -0.042 0.000 0.985 22 E CA -0.609 55.839 56.400 0.080 0.000 0.858 22 E CB 1.447 31.227 29.700 0.134 0.000 1.210 22 E HN -0.165 nan 8.360 nan 0.000 0.411 23 K N 0.915 121.251 120.400 -0.107 0.000 2.032 23 K HA -0.320 4.000 4.320 0.000 0.000 0.218 23 K C 1.739 178.285 176.600 -0.089 0.000 1.054 23 K CA 1.978 58.103 56.287 -0.269 0.000 0.941 23 K CB -0.850 31.532 32.500 -0.198 0.000 0.720 23 K HN 0.537 nan 8.250 nan 0.000 0.449 24 H N 0.615 119.650 119.070 -0.058 0.000 2.394 24 H HA -0.041 4.514 4.556 -0.000 0.000 0.297 24 H C 0.129 175.511 175.328 0.089 0.000 1.113 24 H CA 1.601 57.670 56.048 0.034 0.000 1.277 24 H CB 0.203 29.978 29.762 0.022 0.000 1.370 24 H HN 0.050 nan 8.280 nan 0.000 0.506 25 V N -0.226 119.791 119.914 0.172 0.000 2.709 25 V HA 0.254 4.374 4.120 0.000 0.000 0.308 25 V C -1.202 174.985 176.094 0.156 0.000 1.062 25 V CA -0.973 61.448 62.300 0.201 0.000 0.901 25 V CB 1.831 33.775 31.823 0.201 0.000 1.003 25 V HN 0.055 nan 8.190 nan 0.000 0.425 26 Y N 3.678 124.170 120.300 0.320 0.000 2.429 26 Y HA 0.764 5.313 4.550 -0.000 0.000 0.342 26 Y C -0.377 175.765 175.900 0.404 0.000 1.004 26 Y CA -0.705 57.618 58.100 0.372 0.000 1.075 26 Y CB 2.051 40.697 38.460 0.311 0.000 1.214 26 Y HN 0.456 nan 8.280 nan 0.000 0.455 27 L N 3.694 125.314 121.223 0.661 0.000 2.362 27 L HA 0.439 4.779 4.340 0.000 0.000 0.271 27 L C -0.519 176.777 176.870 0.709 0.000 1.002 27 L CA -0.560 54.620 54.840 0.567 0.000 0.818 27 L CB 1.529 43.824 42.059 0.393 0.000 1.298 27 L HN 0.788 nan 8.230 nan 0.000 0.420 28 D N 0.024 120.778 120.400 0.589 0.000 2.595 28 D HA 0.288 4.928 4.640 0.000 0.000 0.268 28 D C 0.405 177.030 176.300 0.542 0.000 1.181 28 D CA -0.412 53.930 54.000 0.570 0.000 1.085 28 D CB 0.477 41.484 40.800 0.346 0.000 1.186 28 D HN 0.435 nan 8.370 nan 0.000 0.621 29 E N -0.932 119.469 120.200 0.335 0.000 2.427 29 E HA 0.095 4.445 4.350 0.000 0.000 0.196 29 E C 0.749 177.342 176.600 -0.012 0.000 1.028 29 E CA 0.533 57.013 56.400 0.133 0.000 0.864 29 E CB -0.582 29.097 29.700 -0.036 0.000 0.813 29 E HN 0.451 nan 8.360 nan 0.000 0.514 30 F N 0.779 120.883 119.950 0.255 0.000 2.664 30 F HA 0.314 4.841 4.527 -0.000 0.000 0.301 30 F C 0.991 176.871 175.800 0.134 0.000 1.126 30 F CA -0.506 57.601 58.000 0.178 0.000 1.373 30 F CB 0.150 39.263 39.000 0.189 0.000 1.042 30 F HN -0.139 nan 8.300 nan 0.000 0.535 31 R N 1.276 121.922 120.500 0.243 0.000 3.863 31 R HA -0.202 4.138 4.340 0.000 0.000 0.313 31 R C -0.702 175.663 176.300 0.109 0.000 1.202 31 R CA 0.240 56.414 56.100 0.123 0.000 0.852 31 R CB -1.014 29.325 30.300 0.065 0.000 1.292 31 R HN 0.094 nan 8.270 nan 0.000 0.519 32 R N 1.120 121.757 120.500 0.229 0.000 2.204 32 R HA 0.184 4.524 4.340 0.000 0.000 0.341 32 R C -0.272 176.124 176.300 0.160 0.000 1.035 32 R CA -0.132 56.069 56.100 0.167 0.000 0.887 32 R CB 1.506 31.971 30.300 0.276 0.000 1.114 32 R HN 0.120 nan 8.270 nan 0.000 0.473 33 S N 2.637 118.341 115.700 0.008 0.000 2.549 33 S HA 0.223 4.693 4.470 0.000 0.000 0.283 33 S C -0.897 173.670 174.600 -0.056 0.000 1.320 33 S CA -0.122 58.107 58.200 0.049 0.000 1.058 33 S CB 0.295 63.473 63.200 -0.038 0.000 0.882 33 S HN 0.371 nan 8.310 nan 0.000 0.498 34 W N 5.163 126.529 121.300 0.110 0.000 2.683 34 W HA 0.546 5.207 4.660 0.001 0.000 0.329 34 W C -0.928 175.681 176.519 0.150 0.000 1.037 34 W CA -0.667 56.736 57.345 0.097 0.000 1.232 34 W CB 0.957 30.449 29.460 0.052 0.000 1.390 34 W HN 0.348 nan 8.180 nan 0.000 0.465 35 L N 5.560 126.960 121.223 0.294 0.000 2.322 35 L HA 0.541 4.881 4.340 0.000 0.000 0.281 35 L C -2.155 174.837 176.870 0.204 0.000 1.014 35 L CA -2.385 52.597 54.840 0.237 0.000 0.815 35 L CB 1.648 43.783 42.059 0.126 0.000 1.247 35 L HN 0.062 nan 8.230 nan 0.000 0.421 36 P HA 0.041 nan 4.420 nan 0.000 0.276 36 P C 0.496 177.833 177.300 0.061 0.000 1.264 36 P CA -0.123 63.065 63.100 0.147 0.000 0.769 36 P CB 1.357 33.194 31.700 0.229 0.000 0.840 37 V N 2.024 121.969 119.914 0.052 0.000 3.635 37 V HA 0.246 4.366 4.120 0.000 0.000 0.266 37 V C 0.520 176.635 176.094 0.035 0.000 1.316 37 V CA 0.276 62.591 62.300 0.025 0.000 1.060 37 V CB 0.377 32.221 31.823 0.035 0.000 0.820 37 V HN 0.169 nan 8.190 nan 0.000 0.447 38 V N 0.793 120.736 119.914 0.049 0.000 2.971 38 V HA 0.550 4.670 4.120 0.000 0.000 0.309 38 V C -0.869 175.263 176.094 0.064 0.000 1.130 38 V CA -0.416 61.917 62.300 0.055 0.000 0.964 38 V CB 2.507 34.364 31.823 0.057 0.000 1.029 38 V HN 0.239 nan 8.190 nan 0.000 0.427 39 I N 2.822 123.438 120.570 0.076 0.000 2.782 39 I HA 0.316 4.486 4.170 0.000 0.000 0.279 39 I C -0.147 176.045 176.117 0.126 0.000 1.247 39 I CA -0.567 60.790 61.300 0.094 0.000 1.062 39 I CB 1.185 39.237 38.000 0.087 0.000 1.421 39 I HN 0.530 nan 8.210 nan 0.000 0.558 40 K N 3.269 123.737 120.400 0.114 0.000 2.295 40 K HA 0.413 4.734 4.320 0.000 0.000 0.270 40 K C -0.413 176.274 176.600 0.146 0.000 1.011 40 K CA 0.218 56.570 56.287 0.108 0.000 0.953 40 K CB 0.815 33.361 32.500 0.076 0.000 0.956 40 K HN 0.467 nan 8.250 nan 0.000 0.477 41 S N 2.651 118.417 115.700 0.110 0.000 2.541 41 S HA 0.396 4.866 4.470 0.000 0.000 0.280 41 S C -0.211 174.400 174.600 0.018 0.000 1.112 41 S CA -0.892 57.357 58.200 0.081 0.000 0.925 41 S CB 1.742 64.998 63.200 0.093 0.000 1.067 41 S HN 0.846 nan 8.310 nan 0.000 0.479 42 N N -0.028 118.656 118.700 -0.027 0.000 2.072 42 N HA 0.159 4.899 4.740 0.000 0.000 0.246 42 N C 0.649 176.116 175.510 -0.072 0.000 1.215 42 N CA 0.216 53.244 53.050 -0.037 0.000 0.799 42 N CB 0.492 38.965 38.487 -0.024 0.000 1.407 42 N HN 0.573 nan 8.380 nan 0.000 0.489 43 E N -0.354 119.779 120.200 -0.112 0.000 3.383 43 E HA 0.200 4.550 4.350 0.000 0.000 0.256 43 E C -1.320 175.121 176.600 -0.265 0.000 1.197 43 E CA 0.629 56.934 56.400 -0.158 0.000 1.851 43 E CB 0.322 29.948 29.700 -0.124 0.000 2.128 43 E HN 0.112 nan 8.360 nan 0.000 0.951 44 K N 1.818 122.085 120.400 -0.222 0.000 2.253 44 K HA 0.432 4.752 4.320 0.000 0.000 0.277 44 K C -0.307 176.225 176.600 -0.114 0.000 1.053 44 K CA -0.589 55.546 56.287 -0.254 0.000 0.892 44 K CB 0.246 32.641 32.500 -0.176 0.000 1.102 44 K HN -0.030 nan 8.250 nan 0.000 0.469 45 F N 0.152 120.001 119.950 -0.168 0.000 2.375 45 F HA 0.543 5.070 4.527 0.000 0.000 0.313 45 F C -0.191 175.552 175.800 -0.095 0.000 1.176 45 F CA -1.335 56.613 58.000 -0.087 0.000 1.142 45 F CB 0.065 39.059 39.000 -0.011 0.000 1.275 45 F HN 0.470 nan 8.300 nan 0.000 0.544 46 Q N 0.388 120.326 119.800 0.230 0.000 2.268 46 Q HA 0.566 4.906 4.340 0.000 0.000 0.266 46 Q C -1.627 174.437 176.000 0.107 0.000 1.006 46 Q CA -0.815 55.065 55.803 0.129 0.000 0.824 46 Q CB 2.966 31.732 28.738 0.046 0.000 1.306 46 Q HN 0.771 nan 8.270 nan 0.000 0.424 47 V N 4.417 124.400 119.914 0.114 0.000 2.384 47 V HA 0.564 4.684 4.120 0.000 0.000 0.287 47 V C -1.056 175.004 176.094 -0.058 0.000 1.020 47 V CA -0.638 61.687 62.300 0.042 0.000 0.850 47 V CB 0.927 32.788 31.823 0.063 0.000 0.987 47 V HN 0.738 nan 8.190 nan 0.000 0.436 48 I N 7.970 128.529 120.570 -0.017 0.000 2.294 48 I HA 0.279 4.449 4.170 0.000 0.000 0.295 48 I C -0.370 175.767 176.117 0.034 0.000 1.098 48 I CA 0.143 61.439 61.300 -0.005 0.000 1.277 48 I CB 0.645 38.676 38.000 0.051 0.000 1.434 48 I HN 0.444 nan 8.210 nan 0.000 0.498 49 L N 7.057 128.292 121.223 0.019 0.000 2.282 49 L HA 0.404 4.744 4.340 0.000 0.000 0.287 49 L C 0.519 177.594 176.870 0.341 0.000 1.075 49 L CA -0.075 54.860 54.840 0.159 0.000 0.839 49 L CB 0.266 42.359 42.059 0.057 0.000 1.219 49 L HN 0.506 nan 8.230 nan 0.000 0.434 50 R N 2.410 123.031 120.500 0.202 0.000 2.308 50 R HA 0.211 4.551 4.340 0.000 0.000 0.305 50 R C -0.088 176.185 176.300 -0.045 0.000 1.053 50 R CA -0.495 55.664 56.100 0.098 0.000 0.957 50 R CB 0.706 31.037 30.300 0.052 0.000 1.022 50 R HN 0.519 nan 8.270 nan 0.000 0.461 51 Q N 2.969 122.560 119.800 -0.347 0.000 2.271 51 Q HA -0.009 4.331 4.340 0.000 0.000 0.273 51 Q C -0.708 175.131 176.000 -0.269 0.000 1.051 51 Q CA 0.958 56.398 55.803 -0.604 0.000 0.901 51 Q CB 0.882 29.114 28.738 -0.843 0.000 1.174 51 Q HN 0.558 nan 8.270 nan 0.000 0.385 52 E N 2.118 122.206 120.200 -0.188 0.000 2.392 52 E HA 0.200 4.550 4.350 0.000 0.000 0.269 52 E C -1.412 175.133 176.600 -0.091 0.000 0.924 52 E CA -0.702 55.641 56.400 -0.096 0.000 0.784 52 E CB 1.802 31.484 29.700 -0.030 0.000 1.292 52 E HN 0.540 nan 8.360 nan 0.000 0.447 53 D N 0.062 120.423 120.400 -0.066 0.000 2.283 53 D HA 0.482 5.122 4.640 0.000 0.000 0.248 53 D C -1.267 174.999 176.300 -0.057 0.000 1.072 53 D CA -0.252 53.710 54.000 -0.063 0.000 0.929 53 D CB 1.116 41.886 40.800 -0.050 0.000 1.182 53 D HN 0.042 nan 8.370 nan 0.000 0.433 54 V N 1.614 121.486 119.914 -0.070 0.000 2.903 54 V HA 0.224 4.344 4.120 0.000 0.000 0.289 54 V C -0.777 175.265 176.094 -0.087 0.000 1.355 54 V CA -0.258 61.995 62.300 -0.079 0.000 0.953 54 V CB 1.898 33.654 31.823 -0.112 0.000 1.102 54 V HN 0.910 nan 8.190 nan 0.000 0.435 55 T N 3.413 117.925 114.554 -0.070 0.000 3.967 55 T HA -0.147 4.203 4.350 0.000 0.000 0.366 55 T C -0.620 174.047 174.700 -0.055 0.000 0.759 55 T CA 0.965 63.035 62.100 -0.051 0.000 1.971 55 T CB -1.643 67.204 68.868 -0.036 0.000 1.806 55 T HN 0.859 nan 8.240 nan 0.000 0.825 56 L N -1.616 119.562 121.223 -0.075 0.000 2.921 56 L HA 0.695 5.035 4.340 0.000 0.000 0.261 56 L C 0.242 177.063 176.870 -0.081 0.000 0.984 56 L CA -0.494 54.305 54.840 -0.068 0.000 0.951 56 L CB 1.763 43.775 42.059 -0.079 0.000 1.495 56 L HN 0.636 nan 8.230 nan 0.000 0.414 57 G N -0.039 108.771 108.800 0.017 0.000 2.554 57 G HA2 0.504 4.464 3.960 0.000 0.000 0.306 57 G HA3 0.504 4.464 3.960 0.000 0.000 0.306 57 G C -1.104 173.981 174.900 0.309 0.000 1.320 57 G CA 0.063 45.246 45.100 0.138 0.000 0.800 57 G HN 0.745 nan 8.290 nan 0.000 0.481 58 E N -1.235 119.166 120.200 0.336 0.000 4.167 58 E HA -0.009 4.341 4.350 0.000 0.000 0.171 58 E C 0.165 176.851 176.600 0.144 0.000 1.429 58 E CA 0.408 56.926 56.400 0.198 0.000 0.966 58 E CB -1.291 28.469 29.700 0.100 0.000 1.061 58 E HN 1.915 nan 8.360 nan 0.000 0.379 59 A N 5.889 128.677 122.820 -0.054 0.000 2.524 59 A HA 0.165 4.485 4.320 0.000 0.000 0.271 59 A C 0.618 177.941 177.584 -0.435 0.000 1.097 59 A CA 0.860 52.444 52.037 -0.755 0.000 0.791 59 A CB -0.031 18.429 19.000 -0.900 0.000 1.028 59 A HN 0.503 nan 8.150 nan 0.000 0.518 60 M N 3.679 123.050 119.600 -0.381 0.000 2.318 60 M HA 0.360 4.840 4.480 0.000 0.000 0.347 60 M C 0.026 176.203 176.300 -0.204 0.000 1.175 60 M CA -0.265 54.913 55.300 -0.203 0.000 1.075 60 M CB 1.023 33.557 32.600 -0.111 0.000 1.614 60 M HN 0.611 nan 8.290 nan 0.000 0.456 61 S N 5.030 120.643 115.700 -0.145 0.000 2.593 61 S HA 0.201 4.671 4.470 0.000 0.000 0.269 61 S C -1.992 172.555 174.600 -0.089 0.000 1.334 61 S CA -1.154 56.978 58.200 -0.113 0.000 1.015 61 S CB 0.518 63.667 63.200 -0.085 0.000 0.912 61 S HN 0.583 nan 8.310 nan 0.000 0.541 62 P HA -0.123 nan 4.420 nan 0.000 0.214 62 P C 1.606 178.879 177.300 -0.045 0.000 1.163 62 P CA 1.444 64.520 63.100 -0.041 0.000 0.883 62 P CB -0.210 31.477 31.700 -0.022 0.000 0.788 63 S N 0.853 116.528 115.700 -0.041 0.000 2.380 63 S HA -0.291 4.179 4.470 0.000 0.000 0.229 63 S C 1.561 176.133 174.600 -0.047 0.000 1.050 63 S CA 1.623 59.800 58.200 -0.038 0.000 1.100 63 S CB -1.894 61.284 63.200 -0.036 0.000 0.984 63 S HN 0.425 nan 8.310 nan 0.000 0.434 64 Q N 0.796 120.561 119.800 -0.058 0.000 2.265 64 Q HA 0.503 4.843 4.340 0.000 0.000 0.217 64 Q C 1.129 177.079 176.000 -0.083 0.000 0.916 64 Q CA -0.002 55.763 55.803 -0.063 0.000 0.948 64 Q CB -0.263 28.438 28.738 -0.062 0.000 1.020 64 Q HN 0.471 nan 8.270 nan 0.000 0.462 65 L N -0.902 120.265 121.223 -0.094 0.000 2.738 65 L HA 0.162 4.502 4.340 0.000 0.000 0.178 65 L C 1.429 178.204 176.870 -0.157 0.000 1.281 65 L CA 0.399 55.150 54.840 -0.148 0.000 0.864 65 L CB 0.612 42.570 42.059 -0.168 0.000 1.224 65 L HN 0.220 nan 8.230 nan 0.000 0.520 66 V N -2.539 117.301 119.914 -0.123 0.000 3.273 66 V HA 0.340 4.460 4.120 0.000 0.000 0.208 66 V C -2.094 173.998 176.094 -0.003 0.000 1.464 66 V CA -0.277 61.988 62.300 -0.060 0.000 1.270 66 V CB -0.575 31.230 31.823 -0.031 0.000 1.161 66 V HN 0.200 nan 8.190 nan 0.000 0.512 67 P HA 0.390 nan 4.420 nan 0.000 0.271 67 P C -1.633 175.737 177.300 0.117 0.000 1.226 67 P CA 0.609 63.743 63.100 0.056 0.000 0.765 67 P CB 0.053 31.774 31.700 0.035 0.000 0.835 68 Y N 0.825 121.129 120.300 0.006 0.000 2.513 68 Y HA 0.200 4.750 4.550 0.000 0.000 0.340 68 Y C 0.979 176.896 175.900 0.029 0.000 1.055 68 Y CA -1.432 56.669 58.100 0.000 0.000 1.020 68 Y CB 2.267 40.702 38.460 -0.040 0.000 1.301 68 Y HN 0.420 nan 8.280 nan 0.000 0.453 69 E N 2.651 123.018 120.200 0.278 0.000 2.442 69 E HA 0.266 4.616 4.350 0.000 0.000 0.195 69 E C -0.820 175.671 176.600 -0.182 0.000 1.030 69 E CA 0.556 57.027 56.400 0.117 0.000 0.869 69 E CB 0.367 30.154 29.700 0.145 0.000 0.857 69 E HN 0.501 nan 8.360 nan 0.000 0.505 70 L N 1.136 122.001 121.223 -0.598 0.000 2.370 70 L HA 0.521 4.861 4.340 0.000 0.000 0.266 70 L C -2.378 173.670 176.870 -1.370 0.000 1.002 70 L CA -2.694 51.553 54.840 -0.989 0.000 0.818 70 L CB 1.938 43.505 42.059 -0.820 0.000 1.325 70 L HN -0.151 nan 8.230 nan 0.000 0.418 71 P HA 0.088 nan 4.420 nan 0.000 0.274 71 P C 0.652 177.567 177.300 -0.641 0.000 1.231 71 P CA -0.408 62.162 63.100 -0.883 0.000 0.790 71 P CB 1.599 32.670 31.700 -1.048 0.000 0.951 72 L N 1.263 122.318 121.223 -0.280 0.000 2.079 72 L HA -0.067 4.273 4.340 0.000 0.000 0.210 72 L C 1.464 178.318 176.870 -0.026 0.000 1.081 72 L CA 1.826 56.631 54.840 -0.058 0.000 0.752 72 L CB -0.127 41.928 42.059 -0.007 0.000 0.896 72 L HN 0.438 nan 8.230 nan 0.000 0.433 73 M N -1.614 117.867 119.600 -0.198 0.000 2.591 73 M HA 0.325 4.805 4.480 0.000 0.000 0.306 73 M C -2.071 174.015 176.300 -0.358 0.000 1.190 73 M CA -0.412 54.772 55.300 -0.193 0.000 0.889 73 M CB 1.976 34.474 32.600 -0.169 0.000 1.728 73 M HN -0.082 nan 8.290 nan 0.000 0.458 74 W N 3.585 124.685 121.300 -0.333 0.000 2.728 74 W HA 0.387 5.047 4.660 -0.000 0.000 0.324 74 W C -1.409 174.990 176.519 -0.201 0.000 1.012 74 W CA -0.476 56.651 57.345 -0.363 0.000 1.279 74 W CB 1.734 30.820 29.460 -0.623 0.000 1.289 74 W HN 0.618 nan 8.180 nan 0.000 0.418 75 Q N 3.409 123.319 119.800 0.183 0.000 2.348 75 Q HA 0.412 4.752 4.340 0.000 0.000 0.265 75 Q C -1.160 174.946 176.000 0.176 0.000 0.998 75 Q CA -0.669 55.200 55.803 0.111 0.000 0.831 75 Q CB 1.601 30.376 28.738 0.063 0.000 1.251 75 Q HN 0.443 nan 8.270 nan 0.000 0.456 76 L N 5.101 126.294 121.223 -0.050 0.000 2.462 76 L HA 0.272 4.612 4.340 0.000 0.000 0.272 76 L C -1.323 175.479 176.870 -0.113 0.000 1.166 76 L CA 0.625 55.221 54.840 -0.408 0.000 0.880 76 L CB -0.052 41.715 42.059 -0.486 0.000 1.142 76 L HN 0.719 nan 8.230 nan 0.000 0.473 77 Y N 5.807 125.986 120.300 -0.202 0.000 2.519 77 Y HA 0.350 4.900 4.550 -0.000 0.000 0.324 77 Y C -1.244 174.620 175.900 -0.060 0.000 1.214 77 Y CA -1.515 56.556 58.100 -0.048 0.000 1.260 77 Y CB 0.745 39.273 38.460 0.114 0.000 1.311 77 Y HN 0.571 nan 8.280 nan 0.000 0.505 78 P HA -0.203 nan 4.420 nan 0.000 0.220 78 P C 0.508 177.825 177.300 0.028 0.000 1.144 78 P CA 1.658 64.766 63.100 0.015 0.000 0.800 78 P CB 0.185 31.895 31.700 0.017 0.000 0.772 79 K N -1.094 119.338 120.400 0.052 0.000 2.397 79 K HA 0.048 4.368 4.320 0.000 0.000 0.202 79 K C 0.186 176.787 176.600 0.002 0.000 1.022 79 K CA 0.282 56.581 56.287 0.021 0.000 1.141 79 K CB -0.658 31.845 32.500 0.006 0.000 0.857 79 K HN -0.015 nan 8.250 nan 0.000 0.514 80 D N 0.728 121.111 120.400 -0.028 0.000 3.077 80 D HA -0.148 4.492 4.640 0.000 0.000 0.212 80 D C -0.729 175.482 176.300 -0.149 0.000 1.125 80 D CA 0.543 54.482 54.000 -0.102 0.000 0.970 80 D CB -0.348 40.441 40.800 -0.019 0.000 1.110 80 D HN 0.413 nan 8.370 nan 0.000 0.419 81 R N -0.286 120.182 120.500 -0.053 0.000 2.410 81 R HA 0.400 4.740 4.340 0.000 0.000 0.288 81 R C -0.405 175.887 176.300 -0.012 0.000 1.051 81 R CA -0.246 55.876 56.100 0.036 0.000 1.021 81 R CB 0.653 31.037 30.300 0.140 0.000 1.032 81 R HN -0.014 nan 8.270 nan 0.000 0.481 82 Y N 1.784 122.145 120.300 0.103 0.000 2.308 82 Y HA 0.265 4.815 4.550 0.000 0.000 0.329 82 Y C 0.591 176.541 175.900 0.083 0.000 1.111 82 Y CA -0.103 58.029 58.100 0.053 0.000 1.179 82 Y CB 1.031 39.360 38.460 -0.218 0.000 1.201 82 Y HN 0.252 nan 8.280 nan 0.000 0.483 83 R N 2.629 123.163 120.500 0.056 0.000 2.338 83 R HA 0.339 4.679 4.340 0.000 0.000 0.317 83 R C -0.342 175.883 176.300 -0.126 0.000 0.968 83 R CA -0.508 55.340 56.100 -0.420 0.000 0.849 83 R CB 1.021 30.687 30.300 -1.058 0.000 1.128 83 R HN 0.851 nan 8.270 nan 0.000 0.448 84 S N 3.209 118.812 115.700 -0.162 0.000 2.560 84 S HA 0.024 4.494 4.470 0.000 0.000 0.284 84 S C 1.418 175.851 174.600 -0.277 0.000 1.327 84 S CA 0.135 58.140 58.200 -0.326 0.000 1.055 84 S CB 1.459 64.622 63.200 -0.061 0.000 0.868 84 S HN 0.713 nan 8.310 nan 0.000 0.506 85 A N 2.446 125.070 122.820 -0.327 0.000 2.084 85 A HA -0.087 4.233 4.320 0.000 0.000 0.221 85 A C 0.984 178.489 177.584 -0.133 0.000 1.161 85 A CA 1.616 53.533 52.037 -0.200 0.000 0.653 85 A CB -0.973 17.908 19.000 -0.199 0.000 0.802 85 A HN 0.994 nan 8.150 nan 0.000 0.457 86 D N -2.291 118.032 120.400 -0.127 0.000 3.058 86 D HA 0.437 5.077 4.640 0.000 0.000 0.272 86 D C 0.459 176.729 176.300 -0.049 0.000 1.350 86 D CA 0.344 54.306 54.000 -0.065 0.000 0.863 86 D CB 0.171 40.947 40.800 -0.039 0.000 1.064 86 D HN 0.008 nan 8.370 nan 0.000 0.488 87 S N -1.065 114.582 115.700 -0.088 0.000 3.146 87 S HA -0.272 4.199 4.470 0.000 0.000 0.285 87 S C 0.475 175.019 174.600 -0.093 0.000 1.293 87 S CA 0.653 58.795 58.200 -0.098 0.000 1.137 87 S CB -1.169 62.020 63.200 -0.018 0.000 1.357 87 S HN 0.586 nan 8.310 nan 0.000 0.678 88 M N -0.214 119.361 119.600 -0.042 0.000 2.227 88 M HA 0.468 4.948 4.480 0.000 0.000 0.316 88 M C -0.273 176.038 176.300 0.018 0.000 1.144 88 M CA 0.184 55.524 55.300 0.066 0.000 1.121 88 M CB 0.628 33.327 32.600 0.164 0.000 1.440 88 M HN 0.229 nan 8.290 nan 0.000 0.473 89 Y N -0.246 120.118 120.300 0.106 0.000 2.393 89 Y HA 0.349 4.899 4.550 0.000 0.000 0.341 89 Y C -1.300 174.724 175.900 0.207 0.000 0.988 89 Y CA -0.288 57.902 58.100 0.151 0.000 1.078 89 Y CB 1.302 39.748 38.460 -0.022 0.000 1.203 89 Y HN 0.551 nan 8.280 nan 0.000 0.453 90 W N 3.590 125.005 121.300 0.192 0.000 2.532 90 W HA 0.435 5.095 4.660 -0.000 0.000 0.321 90 W C -0.276 176.290 176.519 0.078 0.000 1.037 90 W CA -1.007 56.424 57.345 0.143 0.000 1.220 90 W CB 1.171 30.735 29.460 0.174 0.000 1.361 90 W HN 0.338 nan 8.180 nan 0.000 0.468 91 Q N 3.029 122.932 119.800 0.171 0.000 2.340 91 Q HA 0.253 4.593 4.340 0.000 0.000 0.249 91 Q C -0.471 175.555 176.000 0.043 0.000 0.957 91 Q CA -0.594 55.258 55.803 0.082 0.000 0.882 91 Q CB 1.283 30.029 28.738 0.013 0.000 1.235 91 Q HN 0.608 nan 8.270 nan 0.000 0.439 92 I N 4.834 125.406 120.570 0.002 0.000 2.379 92 I HA -0.078 4.092 4.170 0.000 0.000 0.290 92 I C 0.277 176.338 176.117 -0.092 0.000 1.063 92 I CA 0.113 61.360 61.300 -0.088 0.000 1.351 92 I CB 0.407 38.323 38.000 -0.140 0.000 1.410 92 I HN 0.773 nan 8.210 nan 0.000 0.505 93 L N 8.060 129.182 121.223 -0.168 0.000 2.202 93 L HA 0.162 4.502 4.340 0.000 0.000 0.205 93 L C -0.370 176.474 176.870 -0.043 0.000 1.083 93 L CA 0.982 55.727 54.840 -0.158 0.000 0.790 93 L CB -0.685 41.188 42.059 -0.309 0.000 0.942 93 L HN 0.769 nan 8.230 nan 0.000 0.452 94 Y N -3.757 116.530 120.300 -0.022 0.000 2.687 94 Y HA 0.334 4.884 4.550 -0.000 0.000 0.338 94 Y C -0.301 175.647 175.900 0.080 0.000 1.189 94 Y CA -1.700 56.419 58.100 0.031 0.000 1.097 94 Y CB 0.356 38.823 38.460 0.011 0.000 1.342 94 Y HN 0.094 nan 8.280 nan 0.000 0.461 95 H N 2.815 122.084 119.070 0.332 0.000 2.674 95 H HA 0.524 5.079 4.556 -0.000 0.000 0.235 95 H C -0.520 174.961 175.328 0.255 0.000 1.330 95 H CA -0.733 55.505 56.048 0.316 0.000 1.052 95 H CB 0.303 30.318 29.762 0.421 0.000 1.954 95 H HN 0.712 nan 8.280 nan 0.000 0.566 96 I N -1.882 118.857 120.570 0.280 0.000 3.276 96 I HA 0.362 4.532 4.170 0.000 0.000 0.306 96 I C -0.616 175.513 176.117 0.020 0.000 1.060 96 I CA -0.642 60.662 61.300 0.007 0.000 1.133 96 I CB 1.056 38.838 38.000 -0.363 0.000 1.473 96 I HN 0.024 nan 8.210 nan 0.000 0.649 97 K N 2.316 122.721 120.400 0.008 0.000 2.513 97 K HA 0.480 4.800 4.320 0.000 0.000 0.251 97 K C -1.963 174.836 176.600 0.332 0.000 0.939 97 K CA -0.427 55.916 56.287 0.094 0.000 0.793 97 K CB 2.075 34.621 32.500 0.076 0.000 1.241 97 K HN 0.637 nan 8.250 nan 0.000 0.431 98 F N 3.367 123.305 119.950 -0.020 0.000 2.646 98 F HA 0.286 4.812 4.527 -0.000 0.000 0.364 98 F C 0.197 175.985 175.800 -0.019 0.000 1.137 98 F CA -1.028 56.956 58.000 -0.027 0.000 1.085 98 F CB 1.172 40.152 39.000 -0.034 0.000 1.331 98 F HN 0.421 nan 8.300 nan 0.000 0.472 99 R N 3.005 123.568 120.500 0.106 0.000 2.717 99 R HA -0.196 4.144 4.340 0.000 0.000 0.298 99 R C -0.574 175.751 176.300 0.042 0.000 0.971 99 R CA 0.338 56.462 56.100 0.039 0.000 0.773 99 R CB -1.548 28.760 30.300 0.013 0.000 2.073 99 R HN 0.852 nan 8.270 nan 0.000 0.494 100 D N -1.185 119.232 120.400 0.029 0.000 2.733 100 D HA -0.201 4.439 4.640 0.000 0.000 0.232 100 D C -0.419 175.888 176.300 0.012 0.000 1.161 100 D CA 1.466 55.472 54.000 0.011 0.000 0.653 100 D CB -0.340 40.459 40.800 -0.002 0.000 1.052 100 D HN 0.213 nan 8.370 nan 0.000 0.424 101 V N 0.689 120.624 119.914 0.036 0.000 2.488 101 V HA 0.218 4.338 4.120 0.000 0.000 0.293 101 V C -0.208 175.907 176.094 0.035 0.000 1.027 101 V CA -0.681 61.638 62.300 0.033 0.000 0.862 101 V CB 2.200 34.063 31.823 0.067 0.000 1.008 101 V HN 0.077 nan 8.190 nan 0.000 0.428 102 E N 4.018 124.212 120.200 -0.010 0.000 2.114 102 E HA 0.449 4.799 4.350 0.000 0.000 0.266 102 E C -1.476 175.154 176.600 0.050 0.000 0.896 102 E CA -0.524 55.889 56.400 0.020 0.000 0.750 102 E CB 1.215 30.900 29.700 -0.024 0.000 1.121 102 E HN 0.626 nan 8.360 nan 0.000 0.413 103 D N 3.892 124.405 120.400 0.187 0.000 2.433 103 D HA 0.383 5.023 4.640 0.000 0.000 0.236 103 D C -0.606 175.966 176.300 0.453 0.000 1.026 103 D CA -0.509 53.667 54.000 0.294 0.000 0.884 103 D CB 1.842 42.761 40.800 0.200 0.000 1.384 103 D HN 0.406 nan 8.370 nan 0.000 0.477 104 M N 1.770 121.586 119.600 0.360 0.000 2.197 104 M HA 0.397 4.877 4.480 0.000 0.000 0.301 104 M C -1.670 174.504 176.300 -0.210 0.000 0.987 104 M CA -0.874 54.438 55.300 0.020 0.000 0.921 104 M CB 2.031 34.401 32.600 -0.384 0.000 1.569 104 M HN 0.238 nan 8.290 nan 0.000 0.431 105 L N 6.073 126.996 121.223 -0.500 0.000 2.319 105 L HA 0.640 4.980 4.340 0.000 0.000 0.281 105 L C -1.847 174.755 176.870 -0.447 0.000 1.005 105 L CA -0.298 54.212 54.840 -0.550 0.000 0.828 105 L CB 1.005 42.544 42.059 -0.866 0.000 1.227 105 L HN 0.684 nan 8.230 nan 0.000 0.415 106 L N 4.333 125.371 121.223 -0.309 0.000 2.325 106 L HA 0.535 4.875 4.340 0.000 0.000 0.279 106 L C -0.203 176.724 176.870 0.096 0.000 1.054 106 L CA -0.405 54.358 54.840 -0.129 0.000 0.804 106 L CB 1.666 43.580 42.059 -0.243 0.000 1.200 106 L HN 0.623 nan 8.230 nan 0.000 0.436 107 E N 3.125 123.364 120.200 0.066 0.000 2.207 107 E HA 0.318 4.668 4.350 0.000 0.000 0.250 107 E C -0.813 175.666 176.600 -0.201 0.000 0.890 107 E CA -0.546 55.828 56.400 -0.044 0.000 0.749 107 E CB 1.528 31.190 29.700 -0.064 0.000 1.193 107 E HN 0.474 nan 8.360 nan 0.000 0.423 108 L N 0.000 120.841 121.223 -0.636 0.000 2.949 108 L HA 0.000 4.340 4.340 0.000 0.000 0.249 108 L CA 0.000 54.232 54.840 -1.013 0.000 0.813 108 L CB 0.000 41.041 42.059 -1.696 0.000 0.961 108 L HN 0.000 nan 8.230 nan 0.000 0.502