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 1g96_1_A DATA FIRST_RESID 10 DATA SEQUENCE VGGPMDASVE EEGVRRALDF AVGEYNKASN DMYHSRALQV VRARKQIVAG DATA SEQUENCE VNYFLDVELG RTTcTKTQPN LDNcPFHDQP HLKRKAFcSF QIYAVPWQGT DATA SEQUENCE MTLSKSTcQD A 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 10 V HA 0.000 nan 4.120 nan 0.000 0.244 10 V C 0.000 176.049 176.094 -0.076 0.000 1.182 10 V CA 0.000 62.272 62.300 -0.046 0.000 1.235 10 V CB 0.000 31.803 31.823 -0.034 0.000 1.184 11 G N 1.819 110.562 108.800 -0.096 0.000 3.815 11 G HA2 0.519 4.479 3.960 -0.000 0.000 0.265 11 G HA3 0.519 4.479 3.960 -0.000 0.000 0.265 11 G C 0.468 175.293 174.900 -0.125 0.000 1.026 11 G CA 0.567 45.574 45.100 -0.155 0.000 0.868 11 G HN 1.109 nan 8.290 nan 0.000 0.476 12 G N 0.660 109.421 108.800 -0.065 0.000 2.489 12 G HA2 0.527 4.487 3.960 -0.000 0.000 0.271 12 G HA3 0.527 4.487 3.960 -0.000 0.000 0.271 12 G C -2.113 172.776 174.900 -0.019 0.000 1.427 12 G CA -0.843 44.241 45.100 -0.026 0.000 1.057 12 G HN 0.124 nan 8.290 nan 0.000 0.532 13 P HA 0.332 nan 4.420 nan 0.000 0.271 13 P C -0.538 176.761 177.300 -0.002 0.000 1.244 13 P CA 0.127 63.230 63.100 0.005 0.000 0.793 13 P CB 0.542 32.252 31.700 0.016 0.000 0.984 14 M N 0.224 119.823 119.600 -0.001 0.000 2.378 14 M HA 0.229 4.709 4.480 -0.000 0.000 0.289 14 M C -0.604 175.696 176.300 0.000 0.000 1.136 14 M CA -0.666 54.632 55.300 -0.003 0.000 0.917 14 M CB 2.079 34.675 32.600 -0.008 0.000 1.669 14 M HN 0.258 nan 8.290 nan 0.000 0.461 15 D N 2.103 122.503 120.400 0.000 0.000 2.474 15 D HA 0.293 4.933 4.640 -0.000 0.000 0.232 15 D C -0.499 175.802 176.300 0.002 0.000 1.177 15 D CA 0.810 54.811 54.000 0.002 0.000 0.876 15 D CB 0.810 41.611 40.800 0.000 0.000 1.208 15 D HN 0.656 nan 8.370 nan 0.000 0.464 16 A N 1.031 123.853 122.820 0.004 0.000 2.574 16 A HA 0.446 4.766 4.320 -0.000 0.000 0.297 16 A C -0.162 177.425 177.584 0.005 0.000 1.062 16 A CA -0.744 51.295 52.037 0.004 0.000 0.686 16 A CB 1.623 20.627 19.000 0.006 0.000 1.285 16 A HN 0.468 nan 8.150 nan 0.000 0.403 17 S N 0.298 116.000 115.700 0.004 0.000 2.592 17 S HA 0.323 4.793 4.470 -0.000 0.000 0.271 17 S C 1.039 175.643 174.600 0.007 0.000 1.326 17 S CA 0.123 58.326 58.200 0.005 0.000 1.024 17 S CB 1.153 64.355 63.200 0.004 0.000 0.921 17 S HN 2.047 nan 8.310 nan 0.000 0.527 18 V N 0.275 120.193 119.914 0.007 0.000 3.510 18 V HA 0.142 4.262 4.120 -0.000 0.000 0.270 18 V C 1.472 177.572 176.094 0.010 0.000 1.201 18 V CA 0.940 63.245 62.300 0.009 0.000 1.166 18 V CB -0.950 30.878 31.823 0.007 0.000 0.825 18 V HN 0.791 nan 8.190 nan 0.000 0.484 19 E N 1.112 121.318 120.200 0.009 0.000 2.075 19 E HA 0.050 4.400 4.350 -0.000 0.000 0.190 19 E C 1.054 177.660 176.600 0.010 0.000 0.969 19 E CA 0.392 56.797 56.400 0.009 0.000 0.815 19 E CB -0.250 29.454 29.700 0.007 0.000 0.776 19 E HN 0.882 nan 8.360 nan 0.000 0.457 20 E N 1.959 122.164 120.200 0.009 0.000 2.900 20 E HA -0.189 4.161 4.350 -0.000 0.000 0.259 20 E C 1.018 177.625 176.600 0.011 0.000 0.918 20 E CA 0.163 56.568 56.400 0.008 0.000 0.960 20 E CB 0.414 30.118 29.700 0.007 0.000 0.908 20 E HN 0.161 nan 8.360 nan 0.000 0.511 21 E N 3.328 123.534 120.200 0.010 0.000 2.160 21 E HA -0.193 4.157 4.350 -0.000 0.000 0.195 21 E C 1.613 178.222 176.600 0.015 0.000 0.991 21 E CA 1.290 57.697 56.400 0.013 0.000 0.810 21 E CB -0.201 29.505 29.700 0.011 0.000 0.742 21 E HN 0.778 nan 8.360 nan 0.000 0.466 22 G N 0.421 109.227 108.800 0.011 0.000 2.422 22 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.218 22 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.218 22 G C 1.597 176.507 174.900 0.017 0.000 1.140 22 G CA 0.767 45.872 45.100 0.009 0.000 0.775 22 G HN 0.217 nan 8.290 nan 0.000 0.545 23 V N 0.691 120.617 119.914 0.019 0.000 2.270 23 V HA -0.111 4.009 4.120 -0.000 0.000 0.245 23 V C 2.757 178.872 176.094 0.035 0.000 1.043 23 V CA 2.013 64.329 62.300 0.026 0.000 1.014 23 V CB -0.476 31.359 31.823 0.020 0.000 0.645 23 V HN 0.309 nan 8.190 nan 0.000 0.447 24 R N 0.400 120.918 120.500 0.031 0.000 2.119 24 R HA -0.184 4.156 4.340 -0.000 0.000 0.246 24 R C 2.382 178.713 176.300 0.052 0.000 1.146 24 R CA 1.906 58.027 56.100 0.036 0.000 0.962 24 R CB -0.418 29.899 30.300 0.028 0.000 0.863 24 R HN 0.452 nan 8.270 nan 0.000 0.442 25 R N -0.958 119.573 120.500 0.051 0.000 2.115 25 R HA 0.048 4.388 4.340 -0.000 0.000 0.226 25 R C 2.234 178.604 176.300 0.116 0.000 1.100 25 R CA 1.056 57.198 56.100 0.070 0.000 0.980 25 R CB -0.266 30.058 30.300 0.040 0.000 0.875 25 R HN 0.281 nan 8.270 nan 0.000 0.445 26 A N 1.370 124.247 122.820 0.095 0.000 1.898 26 A HA -0.152 4.168 4.320 -0.000 0.000 0.216 26 A C 2.085 179.780 177.584 0.185 0.000 1.181 26 A CA 0.969 53.091 52.037 0.142 0.000 0.620 26 A CB -0.449 18.601 19.000 0.084 0.000 0.819 26 A HN 0.227 nan 8.150 nan 0.000 0.442 27 L N 0.180 121.470 121.223 0.111 0.000 1.989 27 L HA -0.192 4.148 4.340 -0.000 0.000 0.211 27 L C 1.707 178.627 176.870 0.083 0.000 1.071 27 L CA 2.652 57.540 54.840 0.079 0.000 0.749 27 L CB -0.625 41.462 42.059 0.046 0.000 0.890 27 L HN 0.336 nan 8.230 nan 0.000 0.431 28 D N -1.012 119.446 120.400 0.098 0.000 2.149 28 D HA -0.239 4.401 4.640 -0.000 0.000 0.198 28 D C 1.940 178.303 176.300 0.106 0.000 0.990 28 D CA 1.491 55.547 54.000 0.093 0.000 0.839 28 D CB -0.328 40.531 40.800 0.097 0.000 0.948 28 D HN 0.432 nan 8.370 nan 0.000 0.460 29 F N 1.634 121.604 119.950 0.034 0.000 2.075 29 F HA -0.115 4.412 4.527 -0.000 0.000 0.297 29 F C 2.208 178.035 175.800 0.045 0.000 1.113 29 F CA 1.643 59.665 58.000 0.036 0.000 1.218 29 F CB -0.543 38.473 39.000 0.027 0.000 0.984 29 F HN -0.048 nan 8.300 nan 0.000 0.472 30 A N 0.220 122.986 122.820 -0.091 0.000 1.865 30 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 30 A C 2.323 179.830 177.584 -0.130 0.000 1.191 30 A CA 2.376 54.328 52.037 -0.141 0.000 0.623 30 A CB -1.514 17.507 19.000 0.036 0.000 0.826 30 A HN 0.314 nan 8.150 nan 0.000 0.444 31 V N -0.077 119.800 119.914 -0.061 0.000 2.407 31 V HA -0.186 3.934 4.120 -0.000 0.000 0.248 31 V C 2.766 178.855 176.094 -0.008 0.000 1.055 31 V CA 1.918 64.200 62.300 -0.029 0.000 1.049 31 V CB -1.399 30.408 31.823 -0.026 0.000 0.662 31 V HN 0.653 nan 8.190 nan 0.000 0.455 32 G N -0.513 108.246 108.800 -0.068 0.000 2.418 32 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.217 32 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.217 32 G C 1.475 176.304 174.900 -0.119 0.000 1.158 32 G CA 0.576 45.639 45.100 -0.061 0.000 0.771 32 G HN 0.470 nan 8.290 nan 0.000 0.545 33 E N -0.155 119.879 120.200 -0.276 0.000 2.106 33 E HA -0.113 4.237 4.350 -0.000 0.000 0.192 33 E C 1.968 178.507 176.600 -0.102 0.000 0.984 33 E CA 0.615 56.864 56.400 -0.253 0.000 0.806 33 E CB -0.403 29.033 29.700 -0.440 0.000 0.750 33 E HN 0.616 nan 8.360 nan 0.000 0.458 34 Y N 2.334 122.539 120.300 -0.158 0.000 2.145 34 Y HA -0.196 4.354 4.550 -0.000 0.000 0.286 34 Y C 1.979 177.826 175.900 -0.090 0.000 1.145 34 Y CA 1.750 59.786 58.100 -0.106 0.000 1.148 34 Y CB -0.197 38.203 38.460 -0.099 0.000 0.981 34 Y HN -0.003 nan 8.280 nan 0.000 0.507 35 N N 0.702 119.418 118.700 0.026 0.000 2.120 35 N HA -0.214 4.526 4.740 -0.000 0.000 0.188 35 N C 1.908 177.363 175.510 -0.091 0.000 1.024 35 N CA 1.553 54.579 53.050 -0.041 0.000 0.852 35 N CB -0.428 38.079 38.487 0.033 0.000 1.003 35 N HN 0.418 nan 8.380 nan 0.000 0.424 36 K N 0.817 121.175 120.400 -0.070 0.000 2.103 36 K HA -0.060 4.260 4.320 -0.000 0.000 0.207 36 K C 1.584 178.125 176.600 -0.097 0.000 1.048 36 K CA 1.359 57.606 56.287 -0.066 0.000 0.930 36 K CB 0.009 32.474 32.500 -0.060 0.000 0.716 36 K HN 0.111 nan 8.250 nan 0.000 0.444 37 A N 0.420 123.151 122.820 -0.147 0.000 2.195 37 A HA 0.051 4.371 4.320 -0.000 0.000 0.210 37 A C 0.963 178.427 177.584 -0.199 0.000 1.165 37 A CA 0.238 52.183 52.037 -0.154 0.000 0.806 37 A CB -0.015 18.895 19.000 -0.150 0.000 0.847 37 A HN 0.334 nan 8.150 nan 0.000 0.482 38 S N -0.059 115.475 115.700 -0.276 0.000 2.603 38 S HA 0.154 4.624 4.470 -0.000 0.000 0.268 38 S C 0.581 175.089 174.600 -0.154 0.000 1.317 38 S CA -0.429 57.601 58.200 -0.284 0.000 1.012 38 S CB 0.331 63.293 63.200 -0.397 0.000 0.926 38 S HN 0.393 nan 8.310 nan 0.000 0.539 39 N N 1.542 120.171 118.700 -0.119 0.000 2.280 39 N HA 0.101 4.841 4.740 -0.000 0.000 0.192 39 N C -0.641 174.834 175.510 -0.059 0.000 1.109 39 N CA 0.034 53.039 53.050 -0.075 0.000 0.855 39 N CB -0.138 38.315 38.487 -0.057 0.000 0.974 39 N HN 0.643 nan 8.380 nan 0.000 0.482 40 D N 1.213 121.580 120.400 -0.055 0.000 2.389 40 D HA 0.018 4.658 4.640 -0.000 0.000 0.247 40 D C 1.649 177.916 176.300 -0.055 0.000 1.128 40 D CA -0.173 53.816 54.000 -0.018 0.000 0.884 40 D CB 0.934 41.757 40.800 0.037 0.000 1.194 40 D HN 0.102 nan 8.370 nan 0.000 0.441 41 M N 1.673 121.193 119.600 -0.134 0.000 2.492 41 M HA 0.027 4.507 4.480 -0.000 0.000 0.262 41 M C -0.265 175.861 176.300 -0.291 0.000 1.090 41 M CA 0.470 55.628 55.300 -0.238 0.000 1.110 41 M CB -0.009 32.383 32.600 -0.346 0.000 1.407 41 M HN 0.096 nan 8.290 nan 0.000 0.470 42 Y N 0.938 121.259 120.300 0.035 0.000 2.307 42 Y HA 0.354 4.904 4.550 0.000 0.000 0.324 42 Y C 0.156 176.107 175.900 0.084 0.000 1.238 42 Y CA -0.843 57.294 58.100 0.061 0.000 1.280 42 Y CB 0.333 38.822 38.460 0.048 0.000 1.248 42 Y HN 0.121 nan 8.280 nan 0.000 0.508 43 H N 0.440 119.633 119.070 0.206 0.000 2.548 43 H HA 0.484 5.040 4.556 -0.000 0.000 0.331 43 H C -0.756 174.655 175.328 0.138 0.000 1.093 43 H CA -0.119 56.010 56.048 0.134 0.000 1.367 43 H CB 0.771 30.590 29.762 0.095 0.000 1.455 43 H HN 0.589 nan 8.280 nan 0.000 0.519 44 S N 4.043 119.497 115.700 -0.410 0.000 2.638 44 S HA 0.619 5.089 4.470 -0.000 0.000 0.298 44 S C -0.750 173.625 174.600 -0.376 0.000 1.111 44 S CA -0.964 57.105 58.200 -0.218 0.000 1.027 44 S CB 1.140 64.325 63.200 -0.024 0.000 1.064 44 S HN 0.833 nan 8.310 nan 0.000 0.525 45 R N -0.090 120.321 120.500 -0.148 0.000 2.752 45 R HA 0.774 5.114 4.340 -0.000 0.000 0.271 45 R C -1.206 175.054 176.300 -0.068 0.000 1.026 45 R CA -1.111 54.945 56.100 -0.073 0.000 0.901 45 R CB 0.853 31.203 30.300 0.084 0.000 1.243 45 R HN 0.575 nan 8.270 nan 0.000 0.463 46 A N 1.410 124.201 122.820 -0.048 0.000 2.520 46 A HA 0.198 4.518 4.320 -0.000 0.000 0.245 46 A C 0.442 178.006 177.584 -0.033 0.000 1.072 46 A CA -0.452 51.553 52.037 -0.054 0.000 0.761 46 A CB 0.272 19.249 19.000 -0.037 0.000 1.004 46 A HN 0.608 nan 8.150 nan 0.000 0.499 47 L N 0.866 122.063 121.223 -0.044 0.000 2.200 47 L HA 0.224 4.564 4.340 -0.000 0.000 0.200 47 L C 0.982 177.838 176.870 -0.024 0.000 1.072 47 L CA 1.849 56.670 54.840 -0.031 0.000 0.787 47 L CB -0.339 41.697 42.059 -0.038 0.000 0.957 47 L HN 0.858 nan 8.230 nan 0.000 0.459 48 Q N -0.737 119.045 119.800 -0.030 0.000 2.327 48 Q HA 0.286 4.626 4.340 -0.000 0.000 0.265 48 Q C -1.917 174.068 176.000 -0.024 0.000 0.993 48 Q CA -0.379 55.411 55.803 -0.022 0.000 0.885 48 Q CB 2.013 30.739 28.738 -0.020 0.000 1.379 48 Q HN -0.149 nan 8.270 nan 0.000 0.408 49 V N 5.078 124.982 119.914 -0.017 0.000 2.353 49 V HA 0.084 4.204 4.120 -0.000 0.000 0.264 49 V C 1.172 177.259 176.094 -0.011 0.000 1.049 49 V CA 0.273 62.565 62.300 -0.014 0.000 0.896 49 V CB 0.859 32.678 31.823 -0.006 0.000 1.025 49 V HN 0.736 nan 8.190 nan 0.000 0.475 50 V N 4.308 124.214 119.914 -0.013 0.000 2.719 50 V HA 0.258 4.378 4.120 -0.000 0.000 0.252 50 V C 0.878 176.969 176.094 -0.005 0.000 1.065 50 V CA 1.054 63.348 62.300 -0.010 0.000 1.086 50 V CB -0.163 31.653 31.823 -0.012 0.000 0.700 50 V HN 0.779 nan 8.190 nan 0.000 0.467 51 R N -0.109 120.389 120.500 -0.004 0.000 2.566 51 R HA 0.673 5.013 4.340 -0.000 0.000 0.271 51 R C -1.661 174.640 176.300 0.003 0.000 1.071 51 R CA 0.115 56.215 56.100 0.000 0.000 0.915 51 R CB 2.027 32.327 30.300 0.001 0.000 1.228 51 R HN 0.402 nan 8.270 nan 0.000 0.449 52 A N 4.540 127.364 122.820 0.005 0.000 2.375 52 A HA 0.701 5.021 4.320 -0.000 0.000 0.295 52 A C -1.068 176.521 177.584 0.010 0.000 1.066 52 A CA -0.759 51.283 52.037 0.009 0.000 0.722 52 A CB 1.331 20.337 19.000 0.010 0.000 1.206 52 A HN 0.765 nan 8.150 nan 0.000 0.435 53 R N 1.200 121.707 120.500 0.013 0.000 2.771 53 R HA 0.646 4.985 4.340 -0.000 0.000 0.274 53 R C -0.977 175.332 176.300 0.015 0.000 0.987 53 R CA -0.870 55.237 56.100 0.012 0.000 0.908 53 R CB 2.940 33.248 30.300 0.012 0.000 1.213 53 R HN 0.872 nan 8.270 nan 0.000 0.468 54 K N 0.657 121.065 120.400 0.013 0.000 2.482 54 K HA 0.454 4.774 4.320 -0.000 0.000 0.257 54 K C -1.458 175.150 176.600 0.013 0.000 0.969 54 K CA -1.002 55.294 56.287 0.015 0.000 0.842 54 K CB 2.839 35.345 32.500 0.011 0.000 1.359 54 K HN 0.599 nan 8.250 nan 0.000 0.441 55 Q N 2.263 122.074 119.800 0.018 0.000 2.313 55 Q HA 0.325 4.665 4.340 -0.000 0.000 0.260 55 Q C -1.714 174.302 176.000 0.027 0.000 0.972 55 Q CA -0.702 55.112 55.803 0.018 0.000 0.886 55 Q CB 1.564 30.318 28.738 0.026 0.000 1.373 55 Q HN 0.759 nan 8.270 nan 0.000 0.416 56 I N 3.882 124.463 120.570 0.019 0.000 2.395 56 I HA 0.425 4.595 4.170 -0.000 0.000 0.289 56 I C 0.138 176.285 176.117 0.050 0.000 1.023 56 I CA -0.832 60.486 61.300 0.029 0.000 1.350 56 I CB 1.220 39.229 38.000 0.015 0.000 1.409 56 I HN 0.530 nan 8.210 nan 0.000 0.507 57 V N 2.925 122.890 119.914 0.085 0.000 2.914 57 V HA 1.001 5.121 4.120 -0.000 0.000 0.314 57 V C -0.369 175.817 176.094 0.154 0.000 1.084 57 V CA -0.651 61.736 62.300 0.146 0.000 0.963 57 V CB 1.675 33.616 31.823 0.196 0.000 1.025 57 V HN 0.826 nan 8.190 nan 0.000 0.432 58 A N 1.378 124.308 122.820 0.185 0.000 2.475 58 A HA 1.079 5.399 4.320 -0.000 0.000 0.301 58 A C -0.048 177.616 177.584 0.134 0.000 1.059 58 A CA -0.066 52.061 52.037 0.150 0.000 0.710 58 A CB 1.766 20.829 19.000 0.105 0.000 1.288 58 A HN 2.175 nan 8.150 nan 0.000 0.408 59 G N -0.932 107.914 108.800 0.076 0.000 2.663 59 G HA2 0.623 4.583 3.960 -0.000 0.000 0.299 59 G HA3 0.623 4.583 3.960 -0.000 0.000 0.299 59 G C -1.792 173.030 174.900 -0.131 0.000 1.372 59 G CA -0.333 44.671 45.100 -0.160 0.000 0.781 59 G HN 1.287 nan 8.290 nan 0.000 0.491 60 V N 0.992 120.729 119.914 -0.296 0.000 2.588 60 V HA 0.474 4.594 4.120 -0.000 0.000 0.304 60 V C -0.934 174.929 176.094 -0.384 0.000 1.042 60 V CA -1.308 60.807 62.300 -0.308 0.000 0.877 60 V CB 1.776 33.333 31.823 -0.442 0.000 0.996 60 V HN 0.601 nan 8.190 nan 0.000 0.425 61 N N 2.634 121.155 118.700 -0.300 0.000 2.434 61 N HA 0.445 5.185 4.740 -0.000 0.000 0.272 61 N C -1.216 173.902 175.510 -0.655 0.000 1.040 61 N CA -0.173 52.637 53.050 -0.400 0.000 0.956 61 N CB 1.414 39.671 38.487 -0.384 0.000 1.108 61 N HN 0.616 nan 8.380 nan 0.000 0.481 62 Y N 1.465 121.543 120.300 -0.370 0.000 2.328 62 Y HA 0.360 4.910 4.550 -0.000 0.000 0.337 62 Y C -0.248 175.437 175.900 -0.358 0.000 1.008 62 Y CA -0.653 57.316 58.100 -0.218 0.000 1.129 62 Y CB 0.835 39.230 38.460 -0.107 0.000 1.185 62 Y HN 0.363 nan 8.280 nan 0.000 0.476 63 F N 4.915 124.980 119.950 0.193 0.000 2.311 63 F HA 0.428 4.955 4.527 -0.000 0.000 0.371 63 F C -0.681 175.201 175.800 0.136 0.000 1.083 63 F CA -0.658 57.429 58.000 0.144 0.000 1.113 63 F CB 0.514 39.568 39.000 0.090 0.000 1.349 63 F HN 0.171 nan 8.300 nan 0.000 0.470 64 L N 3.538 124.925 121.223 0.273 0.000 2.295 64 L HA 0.491 4.831 4.340 -0.000 0.000 0.285 64 L C -0.581 176.323 176.870 0.055 0.000 1.035 64 L CA -0.722 54.227 54.840 0.183 0.000 0.806 64 L CB 1.321 43.505 42.059 0.208 0.000 1.214 64 L HN 0.387 nan 8.230 nan 0.000 0.426 65 D N 3.473 123.873 120.400 -0.002 0.000 2.441 65 D HA 0.424 5.064 4.640 -0.000 0.000 0.231 65 D C -0.724 175.400 176.300 -0.293 0.000 1.073 65 D CA -0.026 53.878 54.000 -0.160 0.000 0.850 65 D CB 2.625 43.479 40.800 0.089 0.000 1.062 65 D HN 0.082 nan 8.370 nan 0.000 0.524 66 V N 1.921 121.495 119.914 -0.566 0.000 2.823 66 V HA 0.250 4.370 4.120 -0.000 0.000 0.312 66 V C 0.124 175.869 176.094 -0.581 0.000 1.072 66 V CA -0.802 61.253 62.300 -0.408 0.000 0.937 66 V CB 2.983 34.729 31.823 -0.128 0.000 1.013 66 V HN 0.345 nan 8.190 nan 0.000 0.430 67 E N 3.481 123.514 120.200 -0.279 0.000 2.133 67 E HA 0.520 4.870 4.350 -0.000 0.000 0.274 67 E C -1.464 175.081 176.600 -0.092 0.000 0.930 67 E CA -0.344 55.957 56.400 -0.164 0.000 0.770 67 E CB 1.682 31.372 29.700 -0.016 0.000 1.104 67 E HN 0.476 nan 8.360 nan 0.000 0.403 68 L N 1.957 123.142 121.223 -0.063 0.000 2.334 68 L HA 0.659 4.999 4.340 -0.000 0.000 0.273 68 L C 0.497 177.357 176.870 -0.017 0.000 1.013 68 L CA -0.856 53.987 54.840 0.005 0.000 0.816 68 L CB 2.045 44.142 42.059 0.064 0.000 1.278 68 L HN 0.519 nan 8.230 nan 0.000 0.431 69 G N 1.125 109.939 108.800 0.023 0.000 2.591 69 G HA2 0.540 4.500 3.960 -0.000 0.000 0.306 69 G HA3 0.540 4.500 3.960 -0.000 0.000 0.306 69 G C -1.340 173.751 174.900 0.319 0.000 1.334 69 G CA -0.674 44.425 45.100 -0.002 0.000 0.981 69 G HN 0.564 nan 8.290 nan 0.000 0.491 70 R N 0.583 121.250 120.500 0.277 0.000 2.298 70 R HA 0.479 4.819 4.340 -0.000 0.000 0.310 70 R C 1.001 177.498 176.300 0.328 0.000 1.068 70 R CA -0.087 56.184 56.100 0.285 0.000 0.957 70 R CB 0.518 30.972 30.300 0.257 0.000 1.003 70 R HN 0.638 nan 8.270 nan 0.000 0.454 71 T N -0.051 114.575 114.554 0.119 0.000 2.849 71 T HA 0.132 4.482 4.350 -0.000 0.000 0.276 71 T C 1.186 175.609 174.700 -0.461 0.000 0.971 71 T CA -0.085 61.920 62.100 -0.158 0.000 0.949 71 T CB 1.374 70.084 68.868 -0.264 0.000 1.093 71 T HN 0.674 nan 8.240 nan 0.000 0.545 72 T N -2.563 111.635 114.554 -0.594 0.000 3.107 72 T HA 0.209 4.559 4.350 -0.000 0.000 0.249 72 T C 0.717 175.252 174.700 -0.276 0.000 1.096 72 T CA -0.450 61.200 62.100 -0.749 0.000 1.012 72 T CB -0.908 67.689 68.868 -0.450 0.000 0.977 72 T HN 0.602 nan 8.240 nan 0.000 0.527 73 c N 3.874 122.358 118.600 -0.194 0.000 2.388 73 c HA 0.663 5.233 4.570 -0.000 0.000 0.362 73 c C 1.409 175.472 174.090 -0.044 0.000 1.266 73 c CA -0.934 55.336 56.329 -0.098 0.000 2.028 73 c CB 0.439 42.887 42.510 -0.103 0.000 2.440 73 c HN 0.698 nan 8.230 nan 0.000 0.547 74 T N 0.543 115.086 114.554 -0.018 0.000 2.828 74 T HA 0.194 4.544 4.350 -0.000 0.000 0.290 74 T C 0.728 175.422 174.700 -0.010 0.000 1.019 74 T CA -0.361 61.740 62.100 0.002 0.000 1.031 74 T CB 0.554 69.427 68.868 0.008 0.000 1.001 74 T HN 0.700 nan 8.240 nan 0.000 0.531 75 K N 0.150 120.548 120.400 -0.002 0.000 2.504 75 K HA 0.013 4.333 4.320 -0.000 0.000 0.195 75 K C 1.811 178.404 176.600 -0.013 0.000 1.036 75 K CA 0.948 57.230 56.287 -0.009 0.000 0.984 75 K CB -0.174 32.324 32.500 -0.003 0.000 0.788 75 K HN 0.855 nan 8.250 nan 0.000 0.488 76 T N -1.484 113.064 114.554 -0.010 0.000 3.163 76 T HA 0.037 4.386 4.350 -0.000 0.000 0.252 76 T C 0.325 175.015 174.700 -0.015 0.000 1.056 76 T CA -0.535 61.559 62.100 -0.011 0.000 0.947 76 T CB -0.153 68.711 68.868 -0.006 0.000 1.016 76 T HN 0.185 nan 8.240 nan 0.000 0.554 77 Q N 0.660 120.447 119.800 -0.021 0.000 2.495 77 Q HA 0.743 5.083 4.340 -0.000 0.000 0.283 77 Q C -3.051 172.930 176.000 -0.032 0.000 1.097 77 Q CA -2.563 53.225 55.803 -0.025 0.000 0.836 77 Q CB 1.195 29.916 28.738 -0.028 0.000 1.426 77 Q HN 0.061 nan 8.270 nan 0.000 0.459 78 P HA 0.207 nan 4.420 nan 0.000 0.285 78 P C -0.740 176.532 177.300 -0.047 0.000 1.269 78 P CA -0.268 62.810 63.100 -0.037 0.000 0.844 78 P CB 0.670 32.352 31.700 -0.031 0.000 1.094 79 N N 0.124 118.795 118.700 -0.049 0.000 2.816 79 N HA -0.106 4.634 4.740 -0.000 0.000 0.247 79 N C 0.874 176.338 175.510 -0.077 0.000 1.100 79 N CA 0.297 53.312 53.050 -0.058 0.000 0.687 79 N CB -1.386 37.067 38.487 -0.057 0.000 1.003 79 N HN 0.435 nan 8.380 nan 0.000 0.554 80 L N -0.376 120.803 121.223 -0.073 0.000 2.217 80 L HA -0.124 4.216 4.340 -0.000 0.000 0.211 80 L C 1.651 178.458 176.870 -0.105 0.000 1.107 80 L CA 1.125 55.912 54.840 -0.089 0.000 0.783 80 L CB -0.245 41.773 42.059 -0.067 0.000 0.919 80 L HN 0.040 nan 8.230 nan 0.000 0.442 81 D N 0.869 121.220 120.400 -0.083 0.000 2.158 81 D HA -0.218 4.422 4.640 -0.000 0.000 0.197 81 D C 1.332 177.573 176.300 -0.099 0.000 0.995 81 D CA 1.722 55.677 54.000 -0.076 0.000 0.846 81 D CB -0.278 40.488 40.800 -0.056 0.000 0.941 81 D HN 0.645 nan 8.370 nan 0.000 0.456 82 N N -1.090 117.540 118.700 -0.116 0.000 2.197 82 N HA 0.076 4.816 4.740 -0.000 0.000 0.228 82 N C -0.299 175.096 175.510 -0.191 0.000 1.212 82 N CA -0.447 52.523 53.050 -0.133 0.000 0.883 82 N CB 0.225 38.662 38.487 -0.084 0.000 1.107 82 N HN 0.033 nan 8.380 nan 0.000 0.519 83 c N 2.439 120.903 118.600 -0.228 0.000 2.657 83 c HA 0.239 4.809 4.570 -0.000 0.000 0.420 83 c C -1.921 171.927 174.090 -0.404 0.000 1.323 83 c CA -1.056 55.121 56.329 -0.254 0.000 1.894 83 c CB -0.144 42.231 42.510 -0.225 0.000 2.681 83 c HN 0.349 nan 8.230 nan 0.000 0.613 84 P HA 0.168 nan 4.420 nan 0.000 0.268 84 P C -0.709 176.393 177.300 -0.330 0.000 1.204 84 P CA 0.340 63.269 63.100 -0.285 0.000 0.768 84 P CB 0.148 31.766 31.700 -0.136 0.000 0.842 85 F N 1.599 121.518 119.950 -0.052 0.000 2.459 85 F HA 0.094 4.621 4.527 -0.000 0.000 0.346 85 F C 1.888 177.676 175.800 -0.021 0.000 1.128 85 F CA 0.090 58.067 58.000 -0.039 0.000 1.268 85 F CB 0.230 39.234 39.000 0.007 0.000 1.161 85 F HN 0.337 nan 8.300 nan 0.000 0.583 86 H N 2.413 121.605 119.070 0.202 0.000 2.790 86 H HA 0.021 4.577 4.556 -0.000 0.000 0.358 86 H C 0.337 175.730 175.328 0.109 0.000 1.103 86 H CA 0.536 56.653 56.048 0.115 0.000 1.426 86 H CB 1.037 30.856 29.762 0.094 0.000 1.424 86 H HN 0.643 nan 8.280 nan 0.000 0.599 87 D N 0.616 121.154 120.400 0.228 0.000 2.510 87 D HA -0.038 4.602 4.640 -0.000 0.000 0.234 87 D C 0.040 176.388 176.300 0.081 0.000 1.178 87 D CA -0.186 53.891 54.000 0.128 0.000 0.816 87 D CB 0.493 41.355 40.800 0.103 0.000 1.143 87 D HN 0.205 nan 8.370 nan 0.000 0.526 88 Q N 1.224 121.075 119.800 0.085 0.000 2.417 88 Q HA 0.235 4.575 4.340 -0.000 0.000 0.241 88 Q C -1.516 174.486 176.000 0.004 0.000 1.008 88 Q CA -1.375 54.452 55.803 0.042 0.000 0.901 88 Q CB 0.749 29.511 28.738 0.041 0.000 1.259 88 Q HN -0.055 nan 8.270 nan 0.000 0.489 89 P HA -0.176 nan 4.420 nan 0.000 0.217 89 P C 0.355 177.555 177.300 -0.167 0.000 1.162 89 P CA 1.764 64.836 63.100 -0.046 0.000 0.901 89 P CB 0.166 31.899 31.700 0.055 0.000 0.793 90 H N -3.068 115.975 119.070 -0.045 0.000 2.652 90 H HA 0.250 4.806 4.556 -0.000 0.000 0.274 90 H C 1.559 176.831 175.328 -0.093 0.000 1.021 90 H CA 0.164 56.180 56.048 -0.052 0.000 1.187 90 H CB -0.347 29.391 29.762 -0.040 0.000 1.505 90 H HN 0.047 nan 8.280 nan 0.000 0.530 91 L N 0.390 121.563 121.223 -0.082 0.000 2.298 91 L HA 0.056 4.396 4.340 -0.000 0.000 0.209 91 L C 0.891 177.628 176.870 -0.222 0.000 1.084 91 L CA 0.194 54.855 54.840 -0.299 0.000 0.816 91 L CB -0.021 41.644 42.059 -0.657 0.000 0.967 91 L HN 0.137 nan 8.230 nan 0.000 0.460 92 K N 1.387 121.744 120.400 -0.072 0.000 2.368 92 K HA 0.351 4.671 4.320 -0.000 0.000 0.282 92 K C -0.429 176.184 176.600 0.022 0.000 1.035 92 K CA -0.134 56.181 56.287 0.047 0.000 0.973 92 K CB 1.089 33.625 32.500 0.060 0.000 0.957 92 K HN 0.035 nan 8.250 nan 0.000 0.474 93 R N 2.246 122.784 120.500 0.064 0.000 2.698 93 R HA 0.369 4.709 4.340 -0.000 0.000 0.275 93 R C -1.423 174.902 176.300 0.042 0.000 1.001 93 R CA -0.951 55.175 56.100 0.042 0.000 0.896 93 R CB 2.402 32.734 30.300 0.053 0.000 1.218 93 R HN 0.690 nan 8.270 nan 0.000 0.462 94 K N 0.636 121.048 120.400 0.019 0.000 2.508 94 K HA 0.796 5.116 4.320 -0.000 0.000 0.260 94 K C -1.966 174.647 176.600 0.022 0.000 0.949 94 K CA -0.666 55.622 56.287 0.000 0.000 0.834 94 K CB 2.455 34.941 32.500 -0.025 0.000 1.365 94 K HN 0.645 nan 8.250 nan 0.000 0.437 95 A N 2.228 125.062 122.820 0.023 0.000 2.520 95 A HA 0.557 4.877 4.320 -0.000 0.000 0.298 95 A C -1.970 175.635 177.584 0.035 0.000 1.051 95 A CA -0.632 51.430 52.037 0.041 0.000 0.690 95 A CB 0.742 19.760 19.000 0.031 0.000 1.281 95 A HN 0.618 nan 8.150 nan 0.000 0.402 96 F N 2.075 121.992 119.950 -0.056 0.000 2.411 96 F HA 0.609 5.136 4.527 -0.000 0.000 0.350 96 F C -0.113 175.611 175.800 -0.125 0.000 1.114 96 F CA -0.204 57.749 58.000 -0.079 0.000 1.135 96 F CB 0.815 39.776 39.000 -0.066 0.000 1.120 96 F HN 0.661 nan 8.300 nan 0.000 0.495 97 c N 2.758 120.888 118.600 -0.784 0.000 2.889 97 c HA 0.705 5.275 4.570 -0.000 0.000 0.307 97 c C -0.727 172.843 174.090 -0.867 0.000 1.251 97 c CA -0.873 55.031 56.329 -0.708 0.000 1.593 97 c CB 1.677 43.654 42.510 -0.888 0.000 2.104 97 c HN 0.805 nan 8.230 nan 0.000 0.476 98 S N 1.045 116.355 115.700 -0.651 0.000 2.659 98 S HA 0.732 5.202 4.470 -0.000 0.000 0.312 98 S C -1.211 173.176 174.600 -0.354 0.000 1.114 98 S CA -0.262 57.696 58.200 -0.403 0.000 1.063 98 S CB 0.276 63.428 63.200 -0.080 0.000 0.996 98 S HN 0.468 nan 8.310 nan 0.000 0.478 99 F N 2.108 122.073 119.950 0.025 0.000 2.469 99 F HA 0.553 5.080 4.527 -0.000 0.000 0.332 99 F C 0.377 176.199 175.800 0.038 0.000 1.103 99 F CA -0.988 57.026 58.000 0.024 0.000 0.979 99 F CB 1.515 40.510 39.000 -0.010 0.000 1.137 99 F HN 0.426 nan 8.300 nan 0.000 0.463 100 Q N 3.391 123.323 119.800 0.220 0.000 2.327 100 Q HA 0.653 4.993 4.340 -0.000 0.000 0.270 100 Q C -1.801 174.192 176.000 -0.011 0.000 1.022 100 Q CA -0.647 55.150 55.803 -0.010 0.000 0.773 100 Q CB 1.190 29.916 28.738 -0.019 0.000 1.251 100 Q HN 0.625 nan 8.270 nan 0.000 0.457 101 I N 3.915 124.464 120.570 -0.036 0.000 2.378 101 I HA 0.233 4.403 4.170 -0.000 0.000 0.291 101 I C -1.040 175.108 176.117 0.051 0.000 0.992 101 I CA -0.648 60.670 61.300 0.031 0.000 1.154 101 I CB 1.172 39.206 38.000 0.056 0.000 1.315 101 I HN 0.534 nan 8.210 nan 0.000 0.448 102 Y N 6.764 127.025 120.300 -0.064 0.000 2.404 102 Y HA 0.764 5.314 4.550 -0.000 0.000 0.344 102 Y C -0.134 175.742 175.900 -0.040 0.000 0.970 102 Y CA -0.996 57.058 58.100 -0.076 0.000 1.180 102 Y CB 0.680 39.101 38.460 -0.065 0.000 1.138 102 Y HN 0.680 nan 8.280 nan 0.000 0.510 103 A N 5.265 127.805 122.820 -0.467 0.000 2.324 103 A HA 0.717 5.037 4.320 -0.000 0.000 0.330 103 A C -1.379 175.830 177.584 -0.625 0.000 1.165 103 A CA -0.700 51.100 52.037 -0.394 0.000 0.813 103 A CB 1.058 20.017 19.000 -0.068 0.000 1.197 103 A HN 0.570 nan 8.150 nan 0.000 0.484 104 V N 5.448 125.055 119.914 -0.511 0.000 2.266 104 V HA 0.187 4.307 4.120 -0.000 0.000 0.266 104 V C -1.707 174.085 176.094 -0.503 0.000 1.036 104 V CA -0.997 61.012 62.300 -0.484 0.000 0.828 104 V CB 0.763 32.310 31.823 -0.459 0.000 1.081 104 V HN 0.804 nan 8.190 nan 0.000 0.449 105 P HA -0.254 nan 4.420 nan 0.000 0.216 105 P C 1.744 178.905 177.300 -0.230 0.000 1.151 105 P CA 2.377 65.365 63.100 -0.185 0.000 0.953 105 P CB -0.123 31.554 31.700 -0.038 0.000 0.789 106 W N 0.409 121.689 121.300 -0.032 0.000 2.359 106 W HA -0.165 4.495 4.660 -0.000 0.000 0.275 106 W C 1.460 177.967 176.519 -0.019 0.000 1.217 106 W CA 1.295 58.628 57.345 -0.021 0.000 1.196 106 W CB -1.437 28.013 29.460 -0.015 0.000 1.129 106 W HN 0.191 nan 8.180 nan 0.000 0.566 107 Q N 0.410 119.342 119.800 -1.446 0.000 2.356 107 Q HA 0.225 4.565 4.340 -0.000 0.000 0.205 107 Q C 1.770 177.439 176.000 -0.552 0.000 0.901 107 Q CA 0.809 55.838 55.803 -1.291 0.000 0.938 107 Q CB -0.162 27.462 28.738 -1.858 0.000 1.081 107 Q HN 0.308 nan 8.270 nan 0.000 0.517 108 G N 1.634 110.182 108.800 -0.421 0.000 2.179 108 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.257 108 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.257 108 G C 0.186 174.950 174.900 -0.227 0.000 1.010 108 G CA 0.766 45.720 45.100 -0.244 0.000 0.736 108 G HN 0.513 nan 8.290 nan 0.000 0.513 109 T N -2.434 111.946 114.554 -0.291 0.000 2.928 109 T HA 0.803 5.153 4.350 -0.000 0.000 0.284 109 T C -0.023 174.568 174.700 -0.182 0.000 1.008 109 T CA -0.683 61.290 62.100 -0.212 0.000 1.057 109 T CB 2.438 71.180 68.868 -0.210 0.000 1.018 109 T HN 0.337 nan 8.240 nan 0.000 0.493 110 M N 1.303 120.832 119.600 -0.118 0.000 2.433 110 M HA 0.472 4.952 4.480 -0.000 0.000 0.290 110 M C -1.199 175.080 176.300 -0.035 0.000 1.173 110 M CA -0.510 54.737 55.300 -0.087 0.000 0.905 110 M CB 3.042 35.588 32.600 -0.090 0.000 1.692 110 M HN 0.792 nan 8.290 nan 0.000 0.462 111 T N 2.488 117.053 114.554 0.018 0.000 2.916 111 T HA 0.475 4.825 4.350 -0.000 0.000 0.298 111 T C -1.392 173.332 174.700 0.040 0.000 1.031 111 T CA -0.561 61.569 62.100 0.048 0.000 0.993 111 T CB 1.745 70.689 68.868 0.127 0.000 1.045 111 T HN 0.507 nan 8.240 nan 0.000 0.454 112 L N 3.414 124.642 121.223 0.008 0.000 2.334 112 L HA 0.384 4.724 4.340 -0.000 0.000 0.286 112 L C 1.260 178.152 176.870 0.036 0.000 1.108 112 L CA 0.615 55.458 54.840 0.005 0.000 0.875 112 L CB 0.080 42.122 42.059 -0.029 0.000 1.246 112 L HN 0.682 nan 8.230 nan 0.000 0.439 113 S N 3.073 118.802 115.700 0.048 0.000 2.357 113 S HA 0.148 4.618 4.470 -0.000 0.000 0.221 113 S C 0.485 175.122 174.600 0.061 0.000 1.031 113 S CA 0.924 59.149 58.200 0.041 0.000 0.982 113 S CB 0.077 63.290 63.200 0.022 0.000 0.853 113 S HN 0.481 nan 8.310 nan 0.000 0.458 114 K N 0.593 121.049 120.400 0.094 0.000 2.477 114 K HA 0.617 4.937 4.320 -0.000 0.000 0.255 114 K C -1.239 175.469 176.600 0.180 0.000 0.952 114 K CA -0.284 56.074 56.287 0.119 0.000 0.826 114 K CB 2.040 34.615 32.500 0.125 0.000 1.331 114 K HN 0.028 nan 8.250 nan 0.000 0.437 115 S N 0.740 116.540 115.700 0.167 0.000 2.599 115 S HA 0.454 4.924 4.470 -0.000 0.000 0.269 115 S C -1.493 173.178 174.600 0.118 0.000 1.135 115 S CA -0.470 57.868 58.200 0.231 0.000 1.027 115 S CB 0.573 63.961 63.200 0.313 0.000 1.129 115 S HN 0.619 nan 8.310 nan 0.000 0.458 116 T N 1.024 115.592 114.554 0.023 0.000 2.903 116 T HA 0.812 5.162 4.350 -0.000 0.000 0.299 116 T C -0.745 173.912 174.700 -0.071 0.000 1.093 116 T CA -0.702 61.401 62.100 0.004 0.000 1.002 116 T CB 1.262 70.141 68.868 0.018 0.000 1.127 116 T HN 0.624 nan 8.240 nan 0.000 0.488 117 c N 2.167 120.754 118.600 -0.021 0.000 2.782 117 c HA 0.728 5.298 4.570 -0.000 0.000 0.328 117 c C -0.756 173.350 174.090 0.027 0.000 1.145 117 c CA -0.956 55.356 56.329 -0.030 0.000 1.358 117 c CB 1.659 44.158 42.510 -0.018 0.000 1.841 117 c HN 1.123 nan 8.230 nan 0.000 0.477 118 Q N 1.251 121.087 119.800 0.060 0.000 2.331 118 Q HA 0.441 4.781 4.340 -0.000 0.000 0.267 118 Q C -1.254 174.784 176.000 0.063 0.000 1.006 118 Q CA -0.347 55.492 55.803 0.059 0.000 0.818 118 Q CB 1.337 30.111 28.738 0.060 0.000 1.276 118 Q HN 0.613 nan 8.270 nan 0.000 0.450 119 D N 2.825 123.250 120.400 0.043 0.000 2.363 119 D HA 0.235 4.875 4.640 -0.000 0.000 0.263 119 D C -0.419 175.900 176.300 0.032 0.000 1.258 119 D CA 0.503 54.525 54.000 0.038 0.000 0.907 119 D CB 1.099 41.916 40.800 0.029 0.000 1.107 119 D HN 0.680 nan 8.370 nan 0.000 0.495 120 A N 0.000 122.843 122.820 0.038 0.000 2.254 120 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 120 A CA 0.000 52.050 52.037 0.021 0.000 0.836 120 A CB 0.000 19.021 19.000 0.035 0.000 0.831 120 A HN 0.000 nan 8.150 nan 0.000 0.486