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 3nry_1_A DATA FIRST_RESID 1 DATA SEQUENCE GAAALKNYYE VHKELFEGVQ KWEETWRLFL EFERKASDPN RFTNXXXXXL DATA SEQUENCE KEEKQRAKLQ KXLPKLEEEL KARIELWEQE HSKAFXVNGQ KFXEYVAEQW DATA SEQUENCE EXHRLEKERA KQERQLKNKK QTETEXLYGS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 1 G C 0.000 174.907 174.900 0.011 0.000 0.946 1 G CA 0.000 45.100 45.100 -0.001 0.000 0.502 2 A N -0.259 122.575 122.820 0.023 0.000 2.015 2 A HA 0.417 4.737 4.320 -0.001 0.000 0.219 2 A C 2.644 180.262 177.584 0.055 0.000 1.163 2 A CA 2.640 54.703 52.037 0.043 0.000 0.646 2 A CB -0.895 18.129 19.000 0.040 0.000 0.806 2 A HN 1.771 nan 8.150 nan 0.000 0.448 3 A N 0.152 122.998 122.820 0.044 0.000 1.858 3 A HA 0.165 4.484 4.320 -0.001 0.000 0.216 3 A C 2.520 180.142 177.584 0.064 0.000 1.190 3 A CA 2.029 54.096 52.037 0.051 0.000 0.617 3 A CB -1.118 17.904 19.000 0.037 0.000 0.827 3 A HN 1.046 nan 8.150 nan 0.000 0.443 4 A N -0.940 121.912 122.820 0.052 0.000 1.933 4 A HA -0.035 4.285 4.320 -0.001 0.000 0.218 4 A C 2.127 179.758 177.584 0.079 0.000 1.175 4 A CA 1.744 53.820 52.037 0.066 0.000 0.628 4 A CB -0.539 18.484 19.000 0.038 0.000 0.814 4 A HN 0.532 nan 8.150 nan 0.000 0.444 5 L N -0.430 120.820 121.223 0.046 0.000 2.109 5 L HA -0.053 4.287 4.340 -0.001 0.000 0.207 5 L C 2.287 179.254 176.870 0.162 0.000 1.086 5 L CA 2.214 57.071 54.840 0.029 0.000 0.760 5 L CB -0.447 41.635 42.059 0.038 0.000 0.910 5 L HN 0.413 nan 8.230 nan 0.000 0.437 6 K N -0.611 119.894 120.400 0.175 0.000 2.032 6 K HA -0.266 4.053 4.320 -0.001 0.000 0.209 6 K C 2.052 178.768 176.600 0.193 0.000 1.048 6 K CA 1.889 58.296 56.287 0.199 0.000 0.927 6 K CB -0.170 32.408 32.500 0.130 0.000 0.712 6 K HN 0.341 nan 8.250 nan 0.000 0.441 7 N N -0.340 118.457 118.700 0.162 0.000 2.120 7 N HA -0.223 4.517 4.740 -0.001 0.000 0.188 7 N C 1.689 177.334 175.510 0.224 0.000 1.024 7 N CA 1.360 54.513 53.050 0.172 0.000 0.852 7 N CB -0.275 38.306 38.487 0.158 0.000 1.003 7 N HN 0.273 nan 8.380 nan 0.000 0.424 8 Y N -0.154 120.174 120.300 0.048 0.000 2.081 8 Y HA -0.314 4.235 4.550 -0.001 0.000 0.280 8 Y C 1.569 177.504 175.900 0.057 0.000 1.163 8 Y CA 2.019 60.060 58.100 -0.098 0.000 1.135 8 Y CB -0.639 37.517 38.460 -0.508 0.000 0.970 8 Y HN 0.169 nan 8.280 nan 0.000 0.498 9 Y N 0.344 120.735 120.300 0.152 0.000 2.263 9 Y HA -0.116 4.433 4.550 -0.001 0.000 0.292 9 Y C 2.471 178.367 175.900 -0.007 0.000 1.130 9 Y CA 1.325 59.447 58.100 0.036 0.000 1.179 9 Y CB -0.454 38.072 38.460 0.110 0.000 0.998 9 Y HN 0.159 nan 8.280 nan 0.000 0.532 10 E N -0.244 120.064 120.200 0.181 0.000 2.047 10 E HA -0.133 4.217 4.350 -0.001 0.000 0.191 10 E C 2.444 179.050 176.600 0.010 0.000 0.987 10 E CA 1.237 57.690 56.400 0.087 0.000 0.799 10 E CB -0.528 29.225 29.700 0.088 0.000 0.752 10 E HN 0.263 nan 8.360 nan 0.000 0.449 11 V N 1.482 121.411 119.914 0.024 0.000 2.427 11 V HA -0.231 3.889 4.120 -0.001 0.000 0.248 11 V C 2.518 178.423 176.094 -0.316 0.000 1.051 11 V CA 1.746 64.015 62.300 -0.052 0.000 1.048 11 V CB -0.697 31.212 31.823 0.143 0.000 0.666 11 V HN 0.384 nan 8.190 nan 0.000 0.456 12 H N 0.898 119.655 119.070 -0.521 0.000 2.353 12 H HA -0.177 4.379 4.556 -0.001 0.000 0.300 12 H C 2.422 177.379 175.328 -0.618 0.000 1.090 12 H CA 2.099 57.621 56.048 -0.877 0.000 1.327 12 H CB 0.151 29.384 29.762 -0.882 0.000 1.383 12 H HN 0.415 nan 8.280 nan 0.000 0.508 13 K N 0.783 121.019 120.400 -0.274 0.000 2.103 13 K HA -0.177 4.142 4.320 -0.001 0.000 0.207 13 K C 2.217 178.714 176.600 -0.172 0.000 1.048 13 K CA 1.681 57.866 56.287 -0.170 0.000 0.930 13 K CB -0.051 32.432 32.500 -0.027 0.000 0.716 13 K HN 0.353 nan 8.250 nan 0.000 0.444 14 E N 0.451 120.536 120.200 -0.193 0.000 2.077 14 E HA -0.184 4.165 4.350 -0.001 0.000 0.193 14 E C 2.067 178.527 176.600 -0.234 0.000 0.989 14 E CA 1.214 57.515 56.400 -0.166 0.000 0.800 14 E CB -0.017 29.593 29.700 -0.150 0.000 0.746 14 E HN 0.323 nan 8.360 nan 0.000 0.452 15 L N -0.084 120.882 121.223 -0.429 0.000 2.017 15 L HA -0.185 4.154 4.340 -0.001 0.000 0.208 15 L C 2.422 179.166 176.870 -0.211 0.000 1.073 15 L CA 0.820 55.338 54.840 -0.536 0.000 0.745 15 L CB -0.476 40.898 42.059 -1.143 0.000 0.894 15 L HN 0.178 nan 8.230 nan 0.000 0.432 16 F N 0.823 120.548 119.950 -0.375 0.000 2.171 16 F HA -0.181 4.345 4.527 -0.001 0.000 0.300 16 F C 2.552 178.246 175.800 -0.177 0.000 1.090 16 F CA 1.086 58.938 58.000 -0.246 0.000 1.293 16 F CB -0.811 38.054 39.000 -0.225 0.000 1.013 16 F HN 0.172 nan 8.300 nan 0.000 0.486 17 E N -0.473 119.746 120.200 0.032 0.000 2.077 17 E HA -0.142 4.207 4.350 -0.001 0.000 0.193 17 E C 2.569 179.167 176.600 -0.002 0.000 0.989 17 E CA 1.011 57.415 56.400 0.007 0.000 0.800 17 E CB -0.616 29.081 29.700 -0.004 0.000 0.746 17 E HN 0.411 nan 8.360 nan 0.000 0.452 18 G N 0.845 109.622 108.800 -0.038 0.000 2.418 18 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.217 18 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.217 18 G C 1.741 176.650 174.900 0.015 0.000 1.158 18 G CA 0.753 45.846 45.100 -0.012 0.000 0.771 18 G HN 0.123 nan 8.290 nan 0.000 0.545 19 V N 0.581 120.405 119.914 -0.151 0.000 2.287 19 V HA -0.214 3.906 4.120 -0.001 0.000 0.248 19 V C 3.012 179.147 176.094 0.070 0.000 1.053 19 V CA 1.990 64.107 62.300 -0.306 0.000 1.027 19 V CB -0.387 31.067 31.823 -0.614 0.000 0.646 19 V HN 0.327 nan 8.190 nan 0.000 0.447 20 Q N -0.240 119.576 119.800 0.027 0.000 2.167 20 Q HA -0.194 4.145 4.340 -0.001 0.000 0.202 20 Q C 2.242 178.319 176.000 0.128 0.000 0.970 20 Q CA 1.430 57.278 55.803 0.073 0.000 0.855 20 Q CB -0.338 28.410 28.738 0.017 0.000 0.911 20 Q HN 0.568 nan 8.270 nan 0.000 0.438 21 K N 0.287 120.765 120.400 0.129 0.000 2.057 21 K HA -0.158 4.161 4.320 -0.001 0.000 0.206 21 K C 1.656 178.372 176.600 0.193 0.000 1.050 21 K CA 1.110 57.475 56.287 0.130 0.000 0.935 21 K CB -0.613 31.952 32.500 0.108 0.000 0.715 21 K HN 0.220 nan 8.250 nan 0.000 0.439 22 W N 1.574 122.955 121.300 0.136 0.000 2.355 22 W HA -0.175 4.484 4.660 -0.001 0.000 0.309 22 W C 2.023 178.695 176.519 0.255 0.000 1.206 22 W CA 2.205 59.675 57.345 0.209 0.000 1.284 22 W CB -0.325 29.319 29.460 0.306 0.000 1.145 22 W HN 0.277 nan 8.180 nan 0.000 0.502 23 E N 0.603 121.128 120.200 0.541 0.000 2.058 23 E HA -0.297 4.053 4.350 -0.001 0.000 0.194 23 E C 2.069 178.749 176.600 0.133 0.000 0.997 23 E CA 2.177 58.819 56.400 0.403 0.000 0.801 23 E CB -0.648 29.325 29.700 0.456 0.000 0.746 23 E HN 0.467 nan 8.360 nan 0.000 0.450 24 E N -0.966 119.293 120.200 0.099 0.000 2.065 24 E HA -0.241 4.108 4.350 -0.001 0.000 0.201 24 E C 1.794 178.386 176.600 -0.013 0.000 1.016 24 E CA 2.138 58.561 56.400 0.039 0.000 0.818 24 E CB -0.164 29.561 29.700 0.043 0.000 0.749 24 E HN 0.324 nan 8.360 nan 0.000 0.453 25 T N 0.564 115.084 114.554 -0.057 0.000 2.821 25 T HA -0.168 4.181 4.350 -0.001 0.000 0.267 25 T C 1.233 175.865 174.700 -0.114 0.000 1.046 25 T CA 1.099 63.148 62.100 -0.086 0.000 1.139 25 T CB -0.481 68.317 68.868 -0.118 0.000 0.871 25 T HN 0.448 nan 8.240 nan 0.000 0.454 26 W N 2.358 123.316 121.300 -0.569 0.000 2.355 26 W HA -0.166 4.493 4.660 -0.001 0.000 0.309 26 W C 2.005 178.351 176.519 -0.288 0.000 1.206 26 W CA 0.701 57.660 57.345 -0.642 0.000 1.284 26 W CB -0.080 28.628 29.460 -1.253 0.000 1.145 26 W HN 0.052 nan 8.180 nan 0.000 0.502 27 R N 0.633 120.987 120.500 -0.243 0.000 2.092 27 R HA -0.118 4.221 4.340 -0.001 0.000 0.231 27 R C 2.259 178.429 176.300 -0.216 0.000 1.119 27 R CA 1.170 57.098 56.100 -0.286 0.000 0.970 27 R CB -1.319 28.918 30.300 -0.105 0.000 0.864 27 R HN 0.389 nan 8.270 nan 0.000 0.440 28 L N -0.359 120.813 121.223 -0.085 0.000 2.017 28 L HA -0.162 4.177 4.340 -0.001 0.000 0.208 28 L C 2.366 179.309 176.870 0.122 0.000 1.073 28 L CA 1.174 56.040 54.840 0.043 0.000 0.745 28 L CB -0.555 41.575 42.059 0.118 0.000 0.894 28 L HN 0.027 nan 8.230 nan 0.000 0.432 29 F N 0.878 120.746 119.950 -0.136 0.000 2.095 29 F HA -0.254 4.272 4.527 -0.001 0.000 0.298 29 F C 2.183 177.817 175.800 -0.278 0.000 1.104 29 F CA 1.621 59.521 58.000 -0.166 0.000 1.232 29 F CB -0.341 38.509 39.000 -0.250 0.000 0.987 29 F HN -0.119 nan 8.300 nan 0.000 0.475 30 L N -0.153 120.649 121.223 -0.702 0.000 2.191 30 L HA -0.183 4.157 4.340 -0.001 0.000 0.212 30 L C 2.433 179.001 176.870 -0.503 0.000 1.103 30 L CA 1.420 55.761 54.840 -0.832 0.000 0.769 30 L CB -0.992 40.520 42.059 -0.912 0.000 0.908 30 L HN 0.072 nan 8.230 nan 0.000 0.438 31 E N -0.228 119.756 120.200 -0.360 0.000 2.047 31 E HA -0.182 4.167 4.350 -0.001 0.000 0.191 31 E C 1.867 178.237 176.600 -0.383 0.000 0.987 31 E CA 1.326 57.522 56.400 -0.340 0.000 0.799 31 E CB -0.467 29.028 29.700 -0.342 0.000 0.752 31 E HN 0.517 nan 8.360 nan 0.000 0.449 32 F N 1.220 120.995 119.950 -0.292 0.000 2.171 32 F HA -0.090 4.437 4.527 -0.001 0.000 0.300 32 F C 2.605 178.220 175.800 -0.308 0.000 1.090 32 F CA 1.164 59.014 58.000 -0.250 0.000 1.293 32 F CB -0.200 38.685 39.000 -0.191 0.000 1.013 32 F HN 0.075 nan 8.300 nan 0.000 0.486 33 E N 0.490 120.493 120.200 -0.327 0.000 2.070 33 E HA -0.269 4.080 4.350 -0.001 0.000 0.197 33 E C 2.688 179.176 176.600 -0.187 0.000 1.004 33 E CA 1.711 57.913 56.400 -0.331 0.000 0.805 33 E CB -0.573 28.830 29.700 -0.496 0.000 0.744 33 E HN 0.452 nan 8.360 nan 0.000 0.451 34 R N 1.875 122.248 120.500 -0.211 0.000 2.081 34 R HA -0.135 4.205 4.340 -0.001 0.000 0.235 34 R C 2.184 178.392 176.300 -0.154 0.000 1.131 34 R CA 1.966 57.968 56.100 -0.163 0.000 0.960 34 R CB -1.031 29.162 30.300 -0.179 0.000 0.856 34 R HN 0.203 nan 8.270 nan 0.000 0.436 35 K N 0.030 120.322 120.400 -0.180 0.000 2.057 35 K HA 0.010 4.329 4.320 -0.001 0.000 0.207 35 K C 2.579 179.102 176.600 -0.128 0.000 1.049 35 K CA 1.286 57.475 56.287 -0.163 0.000 0.931 35 K CB -0.244 32.139 32.500 -0.194 0.000 0.714 35 K HN 0.435 nan 8.250 nan 0.000 0.440 36 A N 0.504 123.268 122.820 -0.092 0.000 2.015 36 A HA -0.103 4.217 4.320 -0.001 0.000 0.219 36 A C 2.085 179.618 177.584 -0.085 0.000 1.163 36 A CA 1.685 53.683 52.037 -0.065 0.000 0.646 36 A CB -0.243 18.746 19.000 -0.019 0.000 0.806 36 A HN 0.222 nan 8.150 nan 0.000 0.448 37 S N -0.492 115.153 115.700 -0.091 0.000 2.535 37 S HA 0.043 4.513 4.470 -0.001 0.000 0.214 37 S C 0.368 174.902 174.600 -0.110 0.000 0.980 37 S CA -0.251 57.902 58.200 -0.078 0.000 0.907 37 S CB -0.409 62.758 63.200 -0.054 0.000 0.790 37 S HN 0.513 nan 8.310 nan 0.000 0.510 38 D N 2.584 122.894 120.400 -0.149 0.000 2.451 38 D HA 0.074 4.713 4.640 -0.001 0.000 0.254 38 D C -1.613 174.550 176.300 -0.229 0.000 1.204 38 D CA -1.529 52.374 54.000 -0.161 0.000 0.896 38 D CB 1.360 42.060 40.800 -0.167 0.000 1.136 38 D HN 0.136 nan 8.370 nan 0.000 0.499 39 P HA -0.108 nan 4.420 nan 0.000 0.218 39 P C 0.771 177.999 177.300 -0.121 0.000 1.148 39 P CA 0.755 63.808 63.100 -0.077 0.000 0.822 39 P CB 0.253 31.973 31.700 0.033 0.000 0.784 40 N N -0.295 118.335 118.700 -0.115 0.000 2.520 40 N HA -0.117 4.623 4.740 -0.001 0.000 0.185 40 N C 1.615 177.037 175.510 -0.146 0.000 1.068 40 N CA 0.594 53.594 53.050 -0.083 0.000 0.911 40 N CB -0.569 37.879 38.487 -0.065 0.000 0.961 40 N HN 0.368 nan 8.380 nan 0.000 0.446 41 R N -0.111 120.198 120.500 -0.318 0.000 2.237 41 R HA -0.025 4.314 4.340 -0.001 0.000 0.219 41 R C 0.838 176.972 176.300 -0.277 0.000 1.080 41 R CA 0.833 56.739 56.100 -0.324 0.000 0.995 41 R CB -0.571 29.496 30.300 -0.389 0.000 0.875 41 R HN 0.056 nan 8.270 nan 0.000 0.462 42 F N 1.813 121.758 119.950 -0.009 0.000 2.456 42 F HA 0.033 4.559 4.527 -0.001 0.000 0.298 42 F C 1.560 177.356 175.800 -0.006 0.000 1.104 42 F CA 1.234 59.230 58.000 -0.006 0.000 1.435 42 F CB 0.127 39.124 39.000 -0.005 0.000 1.078 42 F HN 0.159 nan 8.300 nan 0.000 0.546 43 T N -3.704 110.926 114.554 0.127 0.000 3.442 43 T HA 0.229 4.578 4.350 -0.001 0.000 0.295 43 T C 0.131 174.845 174.700 0.025 0.000 1.007 43 T CA -0.537 61.608 62.100 0.074 0.000 0.962 43 T CB -0.390 68.523 68.868 0.076 0.000 1.187 43 T HN -0.117 nan 8.240 nan 0.000 0.490 51 K N -0.249 120.173 120.400 0.037 0.000 2.684 51 K HA 0.404 4.724 4.320 -0.001 0.000 0.215 51 K C 0.887 177.512 176.600 0.041 0.000 1.073 51 K CA 0.168 56.473 56.287 0.031 0.000 1.197 51 K CB -0.486 32.026 32.500 0.021 0.000 0.955 51 K HN 0.567 nan 8.250 nan 0.000 0.473 52 E N 0.277 120.525 120.200 0.080 0.000 2.482 52 E HA -0.088 4.261 4.350 -0.001 0.000 0.196 52 E C 1.005 177.637 176.600 0.054 0.000 1.047 52 E CA 0.037 56.525 56.400 0.145 0.000 0.869 52 E CB 0.341 30.236 29.700 0.325 0.000 0.836 52 E HN 0.464 nan 8.360 nan 0.000 0.520 53 E N 1.105 121.326 120.200 0.035 0.000 2.047 53 E HA -0.182 4.168 4.350 -0.001 0.000 0.191 53 E C 2.411 178.994 176.600 -0.028 0.000 0.987 53 E CA 1.467 57.875 56.400 0.013 0.000 0.799 53 E CB -0.173 29.543 29.700 0.027 0.000 0.752 53 E HN 0.289 nan 8.360 nan 0.000 0.449 54 K N 1.093 121.475 120.400 -0.029 0.000 2.074 54 K HA -0.231 4.089 4.320 -0.001 0.000 0.209 54 K C 1.972 178.515 176.600 -0.094 0.000 1.048 54 K CA 2.030 58.292 56.287 -0.042 0.000 0.926 54 K CB -0.752 31.732 32.500 -0.026 0.000 0.713 54 K HN 0.076 nan 8.250 nan 0.000 0.444 55 Q N 0.059 119.758 119.800 -0.169 0.000 2.062 55 Q HA -0.018 4.321 4.340 -0.001 0.000 0.196 55 Q C 2.282 177.998 176.000 -0.474 0.000 0.967 55 Q CA 1.738 57.348 55.803 -0.321 0.000 0.832 55 Q CB -0.154 28.329 28.738 -0.425 0.000 0.899 55 Q HN 0.609 nan 8.270 nan 0.000 0.442 56 R N -0.421 119.748 120.500 -0.552 0.000 2.096 56 R HA -0.181 4.158 4.340 -0.001 0.000 0.240 56 R C 1.973 178.263 176.300 -0.016 0.000 1.139 56 R CA 1.669 57.575 56.100 -0.323 0.000 0.952 56 R CB -0.546 29.697 30.300 -0.095 0.000 0.854 56 R HN 0.354 nan 8.270 nan 0.000 0.436 57 A N 0.606 123.415 122.820 -0.018 0.000 1.972 57 A HA -0.148 4.172 4.320 -0.001 0.000 0.219 57 A C 2.391 179.972 177.584 -0.004 0.000 1.169 57 A CA 2.217 54.271 52.037 0.029 0.000 0.635 57 A CB -0.680 18.330 19.000 0.017 0.000 0.810 57 A HN 0.548 nan 8.150 nan 0.000 0.446 58 K N 0.107 120.477 120.400 -0.050 0.000 2.002 58 K HA 0.023 4.342 4.320 -0.001 0.000 0.209 58 K C 1.964 178.538 176.600 -0.043 0.000 1.048 58 K CA 1.595 57.851 56.287 -0.050 0.000 0.930 58 K CB -1.265 31.191 32.500 -0.073 0.000 0.714 58 K HN 0.484 nan 8.250 nan 0.000 0.438 59 L N 0.483 121.674 121.223 -0.053 0.000 2.083 59 L HA -0.236 4.103 4.340 -0.001 0.000 0.209 59 L C 3.206 180.025 176.870 -0.085 0.000 1.083 59 L CA 1.920 56.741 54.840 -0.031 0.000 0.752 59 L CB -0.321 41.758 42.059 0.034 0.000 0.899 59 L HN 0.630 nan 8.230 nan 0.000 0.433 60 Q N 0.601 120.350 119.800 -0.086 0.000 2.084 60 Q HA -0.183 4.156 4.340 -0.001 0.000 0.202 60 Q C 1.386 177.329 176.000 -0.094 0.000 0.978 60 Q CA 1.314 56.986 55.803 -0.219 0.000 0.844 60 Q CB 0.190 28.925 28.738 -0.005 0.000 0.898 60 Q HN 0.295 nan 8.270 nan 0.000 0.426 64 P HA -0.053 nan 4.420 nan 0.000 0.218 64 P C 1.551 178.896 177.300 0.075 0.000 1.149 64 P CA 2.729 65.874 63.100 0.073 0.000 0.817 64 P CB 0.015 31.691 31.700 -0.040 0.000 0.785 65 K N 0.493 120.934 120.400 0.069 0.000 2.026 65 K HA -0.117 4.202 4.320 -0.001 0.000 0.208 65 K C 2.141 178.798 176.600 0.096 0.000 1.048 65 K CA 1.711 58.035 56.287 0.062 0.000 0.929 65 K CB -1.898 30.629 32.500 0.045 0.000 0.713 65 K HN 0.132 nan 8.250 nan 0.000 0.439 66 L N 0.518 121.832 121.223 0.151 0.000 2.079 66 L HA -0.221 4.118 4.340 -0.001 0.000 0.210 66 L C 2.807 179.811 176.870 0.223 0.000 1.081 66 L CA 1.816 56.780 54.840 0.207 0.000 0.752 66 L CB -0.400 41.843 42.059 0.305 0.000 0.896 66 L HN 0.523 nan 8.230 nan 0.000 0.433 67 E N -0.034 120.311 120.200 0.242 0.000 2.072 67 E HA -0.213 4.136 4.350 -0.001 0.000 0.191 67 E C 2.432 179.072 176.600 0.067 0.000 0.985 67 E CA 1.322 57.807 56.400 0.142 0.000 0.801 67 E CB -0.135 29.645 29.700 0.134 0.000 0.750 67 E HN 0.611 nan 8.360 nan 0.000 0.452 68 E N 1.771 122.005 120.200 0.055 0.000 2.077 68 E HA -0.252 4.097 4.350 -0.001 0.000 0.193 68 E C 1.716 178.330 176.600 0.024 0.000 0.989 68 E CA 1.568 57.983 56.400 0.026 0.000 0.800 68 E CB -0.720 28.990 29.700 0.018 0.000 0.746 68 E HN 0.393 nan 8.360 nan 0.000 0.452 69 E N -0.456 119.765 120.200 0.034 0.000 2.051 69 E HA -0.095 4.254 4.350 -0.001 0.000 0.192 69 E C 2.230 178.831 176.600 0.003 0.000 0.991 69 E CA 1.130 57.541 56.400 0.020 0.000 0.799 69 E CB -0.153 29.564 29.700 0.029 0.000 0.748 69 E HN 0.366 nan 8.360 nan 0.000 0.449 70 L N 1.772 123.006 121.223 0.017 0.000 2.046 70 L HA -0.194 4.145 4.340 -0.001 0.000 0.208 70 L C 2.269 179.121 176.870 -0.031 0.000 1.077 70 L CA 1.887 56.715 54.840 -0.020 0.000 0.747 70 L CB -0.427 41.650 42.059 0.031 0.000 0.896 70 L HN -0.076 nan 8.230 nan 0.000 0.432 71 K N -0.186 120.219 120.400 0.007 0.000 2.044 71 K HA -0.189 4.130 4.320 -0.001 0.000 0.210 71 K C 1.943 178.542 176.600 -0.002 0.000 1.049 71 K CA 1.927 58.220 56.287 0.010 0.000 0.927 71 K CB -0.510 31.997 32.500 0.011 0.000 0.713 71 K HN 0.372 nan 8.250 nan 0.000 0.443 72 A N 0.820 123.636 122.820 -0.006 0.000 1.898 72 A HA -0.101 4.218 4.320 -0.001 0.000 0.216 72 A C 2.163 179.740 177.584 -0.012 0.000 1.181 72 A CA 1.556 53.591 52.037 -0.004 0.000 0.620 72 A CB -0.453 18.545 19.000 -0.003 0.000 0.819 72 A HN 0.381 nan 8.150 nan 0.000 0.442 73 R N -0.667 119.809 120.500 -0.040 0.000 2.073 73 R HA 0.031 4.371 4.340 -0.001 0.000 0.229 73 R C 2.019 178.270 176.300 -0.082 0.000 1.120 73 R CA 1.361 57.423 56.100 -0.063 0.000 0.967 73 R CB -0.474 29.761 30.300 -0.110 0.000 0.862 73 R HN 0.549 nan 8.270 nan 0.000 0.436 74 I N 1.088 121.567 120.570 -0.152 0.000 2.127 74 I HA -0.302 3.868 4.170 -0.001 0.000 0.241 74 I C 2.174 178.328 176.117 0.061 0.000 1.075 74 I CA 1.600 62.793 61.300 -0.179 0.000 1.334 74 I CB -0.270 37.628 38.000 -0.170 0.000 1.040 74 I HN 0.223 nan 8.210 nan 0.000 0.405 75 E N 0.313 120.546 120.200 0.056 0.000 2.051 75 E HA -0.237 4.113 4.350 -0.001 0.000 0.192 75 E C 2.177 178.826 176.600 0.082 0.000 0.991 75 E CA 1.098 57.547 56.400 0.080 0.000 0.799 75 E CB -0.111 29.618 29.700 0.048 0.000 0.748 75 E HN 0.234 nan 8.360 nan 0.000 0.449 76 L N -0.211 121.051 121.223 0.065 0.000 2.013 76 L HA -0.215 4.124 4.340 -0.001 0.000 0.212 76 L C 2.084 179.009 176.870 0.091 0.000 1.073 76 L CA 1.831 56.704 54.840 0.055 0.000 0.753 76 L CB -0.919 41.168 42.059 0.047 0.000 0.890 76 L HN 0.350 nan 8.230 nan 0.000 0.432 77 W N 0.508 121.788 121.300 -0.034 0.000 2.381 77 W HA -0.134 4.525 4.660 -0.001 0.000 0.301 77 W C 2.460 179.045 176.519 0.110 0.000 1.205 77 W CA 1.461 58.832 57.345 0.044 0.000 1.285 77 W CB 0.027 29.483 29.460 -0.007 0.000 1.133 77 W HN 0.191 nan 8.180 nan 0.000 0.521 78 E N -0.354 120.022 120.200 0.294 0.000 2.077 78 E HA -0.274 4.076 4.350 -0.001 0.000 0.193 78 E C 2.195 178.781 176.600 -0.023 0.000 0.989 78 E CA 1.271 57.761 56.400 0.151 0.000 0.800 78 E CB -0.250 29.598 29.700 0.246 0.000 0.746 78 E HN 0.269 nan 8.360 nan 0.000 0.452 79 Q N 0.505 120.290 119.800 -0.025 0.000 2.046 79 Q HA -0.173 4.167 4.340 -0.001 0.000 0.200 79 Q C 1.994 177.904 176.000 -0.150 0.000 0.975 79 Q CA 1.202 56.967 55.803 -0.063 0.000 0.836 79 Q CB -0.242 28.472 28.738 -0.039 0.000 0.896 79 Q HN 0.386 nan 8.270 nan 0.000 0.428 80 E N -0.232 119.816 120.200 -0.254 0.000 2.110 80 E HA -0.179 4.171 4.350 -0.001 0.000 0.193 80 E C 1.050 177.322 176.600 -0.547 0.000 0.988 80 E CA 0.854 56.997 56.400 -0.428 0.000 0.804 80 E CB 0.151 29.488 29.700 -0.606 0.000 0.745 80 E HN 0.430 nan 8.360 nan 0.000 0.458 81 H N -0.597 118.288 119.070 -0.307 0.000 2.586 81 H HA 0.228 4.783 4.556 -0.001 0.000 0.273 81 H C 0.101 175.279 175.328 -0.250 0.000 0.997 81 H CA 0.585 56.430 56.048 -0.338 0.000 1.177 81 H CB 0.754 30.173 29.762 -0.572 0.000 1.471 81 H HN -0.009 nan 8.280 nan 0.000 0.538 82 S N 1.391 117.022 115.700 -0.114 0.000 3.550 82 S HA -0.189 4.281 4.470 -0.001 0.000 0.372 82 S C 0.121 174.701 174.600 -0.034 0.000 0.966 82 S CA 0.769 58.933 58.200 -0.060 0.000 1.229 82 S CB -1.159 62.010 63.200 -0.051 0.000 0.917 82 S HN 0.499 nan 8.310 nan 0.000 0.496 83 K N 0.045 120.426 120.400 -0.032 0.000 2.464 83 K HA 0.681 5.000 4.320 -0.001 0.000 0.253 83 K C -0.192 176.516 176.600 0.180 0.000 0.933 83 K CA -0.533 55.783 56.287 0.049 0.000 0.801 83 K CB 2.057 34.564 32.500 0.012 0.000 1.271 83 K HN 0.255 nan 8.250 nan 0.000 0.430 84 A N 2.619 125.567 122.820 0.213 0.000 2.409 84 A HA 0.313 4.632 4.320 -0.001 0.000 0.262 84 A C -0.539 177.300 177.584 0.424 0.000 1.113 84 A CA -0.180 52.020 52.037 0.273 0.000 0.790 84 A CB -0.100 19.004 19.000 0.174 0.000 1.046 84 A HN 0.652 nan 8.150 nan 0.000 0.496 88 N N 3.063 121.657 118.700 -0.177 0.000 2.716 88 N HA -0.208 4.531 4.740 -0.001 0.000 0.250 88 N C 1.105 176.561 175.510 -0.089 0.000 1.033 88 N CA 2.187 55.155 53.050 -0.136 0.000 0.727 88 N CB -0.744 37.636 38.487 -0.178 0.000 0.950 88 N HN 2.008 nan 8.380 nan 0.000 0.541 89 G N -0.849 107.913 108.800 -0.063 0.000 2.147 89 G HA2 -0.314 3.645 3.960 -0.001 0.000 0.244 89 G HA3 -0.314 3.645 3.960 -0.001 0.000 0.244 89 G C -0.249 174.642 174.900 -0.014 0.000 1.005 89 G CA 0.699 45.783 45.100 -0.027 0.000 0.713 89 G HN 0.711 nan 8.290 nan 0.000 0.515 90 Q N -0.783 119.002 119.800 -0.025 0.000 2.353 90 Q HA 0.447 4.786 4.340 -0.001 0.000 0.275 90 Q C -0.394 175.624 176.000 0.031 0.000 1.029 90 Q CA -0.968 54.841 55.803 0.010 0.000 0.848 90 Q CB 1.241 29.991 28.738 0.020 0.000 1.390 90 Q HN 0.256 nan 8.270 nan 0.000 0.401 91 K N 2.508 122.948 120.400 0.068 0.000 2.453 91 K HA 0.008 4.327 4.320 -0.001 0.000 0.280 91 K C 0.023 176.716 176.600 0.155 0.000 1.045 91 K CA 0.133 56.496 56.287 0.127 0.000 1.059 91 K CB 0.243 32.815 32.500 0.119 0.000 0.901 91 K HN 0.356 nan 8.250 nan 0.000 0.475 95 Y N 2.957 123.085 120.300 -0.285 0.000 2.114 95 Y HA -0.243 4.307 4.550 -0.001 0.000 0.282 95 Y C 2.079 177.669 175.900 -0.517 0.000 1.165 95 Y CA 2.074 59.956 58.100 -0.362 0.000 1.148 95 Y CB -0.301 37.911 38.460 -0.412 0.000 0.972 95 Y HN -0.087 nan 8.280 nan 0.000 0.504 96 V N 0.722 120.080 119.914 -0.926 0.000 2.287 96 V HA -0.364 3.756 4.120 -0.001 0.000 0.248 96 V C 2.729 178.526 176.094 -0.496 0.000 1.053 96 V CA 2.027 63.685 62.300 -1.070 0.000 1.027 96 V CB -1.603 29.570 31.823 -1.082 0.000 0.646 96 V HN 0.622 nan 8.190 nan 0.000 0.447 97 A N -0.609 122.042 122.820 -0.282 0.000 1.898 97 A HA -0.266 4.053 4.320 -0.001 0.000 0.216 97 A C 2.282 179.831 177.584 -0.058 0.000 1.181 97 A CA 1.904 53.890 52.037 -0.084 0.000 0.620 97 A CB -0.548 18.408 19.000 -0.073 0.000 0.819 97 A HN 0.638 nan 8.150 nan 0.000 0.442 98 E N -0.666 119.450 120.200 -0.139 0.000 2.085 98 E HA -0.269 4.080 4.350 -0.001 0.000 0.194 98 E C 2.123 178.663 176.600 -0.100 0.000 0.994 98 E CA 1.423 57.766 56.400 -0.095 0.000 0.801 98 E CB -0.126 29.511 29.700 -0.105 0.000 0.743 98 E HN 0.570 nan 8.360 nan 0.000 0.453 99 Q N -0.300 119.316 119.800 -0.307 0.000 2.050 99 Q HA -0.191 4.148 4.340 -0.001 0.000 0.202 99 Q C 1.934 177.936 176.000 0.002 0.000 0.980 99 Q CA 1.625 57.274 55.803 -0.256 0.000 0.840 99 Q CB -0.646 27.646 28.738 -0.743 0.000 0.898 99 Q HN 0.507 nan 8.270 nan 0.000 0.424 100 W N 1.330 122.560 121.300 -0.117 0.000 2.338 100 W HA -0.160 4.500 4.660 -0.001 0.000 0.304 100 W C 1.540 178.174 176.519 0.193 0.000 1.212 100 W CA 0.471 57.889 57.345 0.123 0.000 1.264 100 W CB -0.052 29.407 29.460 -0.000 0.000 1.142 100 W HN 0.146 nan 8.180 nan 0.000 0.512 104 R N 0.891 121.482 120.500 0.151 0.000 2.083 104 R HA -0.049 4.290 4.340 -0.001 0.000 0.237 104 R C 1.714 178.019 176.300 0.009 0.000 1.137 104 R CA 1.971 58.102 56.100 0.051 0.000 0.951 104 R CB -0.292 30.101 30.300 0.154 0.000 0.851 104 R HN 0.397 nan 8.270 nan 0.000 0.434 105 L N -0.046 121.208 121.223 0.052 0.000 2.056 105 L HA -0.175 4.164 4.340 -0.001 0.000 0.207 105 L C 2.754 179.634 176.870 0.017 0.000 1.078 105 L CA 1.624 56.486 54.840 0.037 0.000 0.749 105 L CB -0.500 41.592 42.059 0.054 0.000 0.901 105 L HN 0.272 nan 8.230 nan 0.000 0.433 106 E N 0.507 120.718 120.200 0.019 0.000 2.085 106 E HA -0.284 4.065 4.350 -0.001 0.000 0.194 106 E C 2.163 178.746 176.600 -0.029 0.000 0.994 106 E CA 1.747 58.152 56.400 0.008 0.000 0.801 106 E CB -0.120 29.603 29.700 0.038 0.000 0.743 106 E HN 0.455 nan 8.360 nan 0.000 0.453 107 K N -0.292 120.054 120.400 -0.090 0.000 2.057 107 K HA -0.137 4.183 4.320 -0.001 0.000 0.207 107 K C 2.533 179.111 176.600 -0.038 0.000 1.049 107 K CA 1.782 58.013 56.287 -0.094 0.000 0.931 107 K CB -0.187 32.213 32.500 -0.166 0.000 0.714 107 K HN 0.402 nan 8.250 nan 0.000 0.440 108 E N 0.186 120.372 120.200 -0.023 0.000 2.051 108 E HA -0.169 4.181 4.350 -0.001 0.000 0.192 108 E C 2.112 178.714 176.600 0.003 0.000 0.991 108 E CA 0.968 57.366 56.400 -0.002 0.000 0.799 108 E CB 0.034 29.738 29.700 0.007 0.000 0.748 108 E HN 0.229 nan 8.360 nan 0.000 0.449 109 R N 0.392 120.894 120.500 0.004 0.000 2.096 109 R HA -0.106 4.234 4.340 -0.001 0.000 0.235 109 R C 2.353 178.657 176.300 0.007 0.000 1.127 109 R CA 1.043 57.148 56.100 0.008 0.000 0.968 109 R CB -0.275 30.032 30.300 0.012 0.000 0.861 109 R HN 0.097 nan 8.270 nan 0.000 0.440 110 A N 1.622 124.443 122.820 0.002 0.000 1.877 110 A HA -0.173 4.146 4.320 -0.001 0.000 0.216 110 A C 1.929 179.518 177.584 0.010 0.000 1.186 110 A CA 1.277 53.316 52.037 0.004 0.000 0.620 110 A CB -0.251 18.748 19.000 -0.003 0.000 0.822 110 A HN 0.180 nan 8.150 nan 0.000 0.443 111 K N -0.735 119.671 120.400 0.009 0.000 2.063 111 K HA -0.238 4.081 4.320 -0.001 0.000 0.208 111 K C 2.396 179.005 176.600 0.015 0.000 1.048 111 K CA 1.761 58.057 56.287 0.015 0.000 0.928 111 K CB -0.194 32.315 32.500 0.015 0.000 0.713 111 K HN 0.713 nan 8.250 nan 0.000 0.442 112 Q N 1.036 120.844 119.800 0.012 0.000 2.119 112 Q HA -0.188 4.151 4.340 -0.001 0.000 0.201 112 Q C 2.078 178.085 176.000 0.013 0.000 0.972 112 Q CA 1.341 57.152 55.803 0.012 0.000 0.847 112 Q CB 0.127 28.872 28.738 0.012 0.000 0.903 112 Q HN 0.256 nan 8.270 nan 0.000 0.433 113 E N 0.309 120.517 120.200 0.012 0.000 2.047 113 E HA -0.195 4.155 4.350 -0.001 0.000 0.191 113 E C 2.078 178.686 176.600 0.014 0.000 0.987 113 E CA 0.844 57.252 56.400 0.013 0.000 0.799 113 E CB 0.082 29.789 29.700 0.011 0.000 0.752 113 E HN 0.357 nan 8.360 nan 0.000 0.449 114 R N 0.296 120.806 120.500 0.016 0.000 2.091 114 R HA -0.162 4.177 4.340 -0.001 0.000 0.238 114 R C 2.555 178.864 176.300 0.016 0.000 1.136 114 R CA 1.233 57.344 56.100 0.019 0.000 0.959 114 R CB -0.326 29.989 30.300 0.025 0.000 0.856 114 R HN 0.207 nan 8.270 nan 0.000 0.437 115 Q N 0.825 120.633 119.800 0.014 0.000 2.030 115 Q HA -0.147 4.192 4.340 -0.001 0.000 0.204 115 Q C 2.110 178.116 176.000 0.011 0.000 0.986 115 Q CA 1.478 57.288 55.803 0.012 0.000 0.843 115 Q CB -0.138 28.607 28.738 0.011 0.000 0.904 115 Q HN 0.265 nan 8.270 nan 0.000 0.420 116 L N 0.890 122.120 121.223 0.012 0.000 2.141 116 L HA -0.153 4.186 4.340 -0.001 0.000 0.209 116 L C 2.465 179.343 176.870 0.014 0.000 1.094 116 L CA 1.517 56.364 54.840 0.013 0.000 0.763 116 L CB -0.924 41.143 42.059 0.013 0.000 0.908 116 L HN 0.306 nan 8.230 nan 0.000 0.437 117 K N 0.100 120.508 120.400 0.014 0.000 2.025 117 K HA -0.161 4.159 4.320 -0.001 0.000 0.207 117 K C 1.834 178.443 176.600 0.015 0.000 1.049 117 K CA 1.267 57.564 56.287 0.015 0.000 0.933 117 K CB 0.153 32.662 32.500 0.015 0.000 0.714 117 K HN 0.260 nan 8.250 nan 0.000 0.438 118 N N 1.229 119.936 118.700 0.013 0.000 2.166 118 N HA -0.175 4.565 4.740 -0.001 0.000 0.186 118 N C 1.637 177.153 175.510 0.010 0.000 1.019 118 N CA 1.153 54.209 53.050 0.010 0.000 0.856 118 N CB -0.204 38.287 38.487 0.007 0.000 0.993 118 N HN 0.135 nan 8.380 nan 0.000 0.426 119 K N 1.755 122.161 120.400 0.010 0.000 2.057 119 K HA -0.022 4.298 4.320 -0.001 0.000 0.206 119 K C 1.837 178.445 176.600 0.013 0.000 1.050 119 K CA 1.288 57.580 56.287 0.009 0.000 0.935 119 K CB -0.191 32.314 32.500 0.008 0.000 0.715 119 K HN 0.051 nan 8.250 nan 0.000 0.439 120 K N 0.174 120.585 120.400 0.018 0.000 2.148 120 K HA -0.184 4.135 4.320 -0.001 0.000 0.204 120 K C 2.229 178.849 176.600 0.033 0.000 1.050 120 K CA 1.465 57.768 56.287 0.027 0.000 0.942 120 K CB -0.035 32.483 32.500 0.029 0.000 0.724 120 K HN 0.305 nan 8.250 nan 0.000 0.446 121 Q N 0.114 119.930 119.800 0.027 0.000 2.050 121 Q HA -0.157 4.182 4.340 -0.001 0.000 0.202 121 Q C 1.755 177.770 176.000 0.026 0.000 0.980 121 Q CA 2.492 58.312 55.803 0.028 0.000 0.840 121 Q CB -0.085 28.665 28.738 0.020 0.000 0.898 121 Q HN 0.497 nan 8.270 nan 0.000 0.424 122 T N -1.585 112.978 114.554 0.015 0.000 2.777 122 T HA -0.165 4.184 4.350 -0.001 0.000 0.266 122 T C 1.642 176.343 174.700 0.003 0.000 1.040 122 T CA 1.231 63.336 62.100 0.007 0.000 1.141 122 T CB -0.395 68.473 68.868 0.001 0.000 0.868 122 T HN 0.383 nan 8.240 nan 0.000 0.444 123 E N 1.102 121.305 120.200 0.005 0.000 2.038 123 E HA -0.184 4.166 4.350 -0.001 0.000 0.195 123 E C 2.165 178.761 176.600 -0.007 0.000 1.000 123 E CA 1.805 58.201 56.400 -0.006 0.000 0.803 123 E CB -0.362 29.342 29.700 0.008 0.000 0.750 123 E HN 0.538 nan 8.360 nan 0.000 0.448 124 T N 0.613 115.200 114.554 0.056 0.000 2.904 124 T HA -0.065 4.285 4.350 -0.001 0.000 0.267 124 T C 0.967 175.744 174.700 0.129 0.000 1.059 124 T CA 1.101 63.294 62.100 0.155 0.000 1.137 124 T CB -0.311 68.671 68.868 0.190 0.000 0.879 124 T HN 0.457 nan 8.240 nan 0.000 0.467 128 Y N 0.147 120.447 120.300 -0.000 0.000 2.471 128 Y HA 0.450 5.000 4.550 -0.000 0.000 0.249 128 Y C 1.475 177.375 175.900 -0.001 0.000 1.116 128 Y CA -0.099 58.000 58.100 -0.000 0.000 1.240 128 Y CB 0.222 38.682 38.460 -0.000 0.000 1.251 128 Y HN 0.028 nan 8.280 nan 0.000 0.527 129 G N 1.084 109.940 108.800 0.094 0.000 2.544 129 G HA2 0.363 4.323 3.960 -0.001 0.000 0.242 129 G HA3 0.363 4.323 3.960 -0.001 0.000 0.242 129 G C 0.254 175.177 174.900 0.039 0.000 1.247 129 G CA 0.018 45.154 45.100 0.061 0.000 0.840 129 G HN 0.243 nan 8.290 nan 0.000 0.578 130 S N 0.000 115.720 115.700 0.033 0.000 2.498 130 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 130 S CA 0.000 58.214 58.200 0.023 0.000 1.107 130 S CB 0.000 63.214 63.200 0.024 0.000 0.593 130 S HN 0.000 nan 8.310 nan 0.000 0.517