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 2aro_1_A DATA FIRST_RESID 13 DATA SEQUENCE KAKSRSSRAG LQFPVGRVHR LLRKGNYAER VGAGAPVYLA AVLEYLTAEI DATA SEQUENCE LELAGNAARD NKKTRIIPRH LQLAIRNDEE LNKLLGKVTI AQGGVLPNIQ DATA SEQUENCE AVLLPK 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 13 K HA 0.000 nan 4.320 nan 0.000 0.191 13 K C 0.000 176.605 176.600 0.008 0.000 0.988 13 K CA 0.000 56.291 56.287 0.006 0.000 0.838 13 K CB 0.000 32.503 32.500 0.006 0.000 1.064 14 A N 2.232 125.057 122.820 0.009 0.000 2.492 14 A HA 0.189 4.508 4.320 -0.000 0.000 0.236 14 A C -0.202 177.390 177.584 0.012 0.000 1.078 14 A CA 0.105 52.149 52.037 0.011 0.000 0.773 14 A CB 0.220 19.227 19.000 0.012 0.000 1.023 14 A HN 0.616 nan 8.150 nan 0.000 0.504 15 K N 1.251 121.659 120.400 0.013 0.000 2.379 15 K HA 0.199 4.519 4.320 -0.000 0.000 0.284 15 K C 0.611 177.222 176.600 0.019 0.000 1.044 15 K CA 0.236 56.532 56.287 0.015 0.000 0.974 15 K CB 0.287 32.796 32.500 0.014 0.000 0.962 15 K HN 0.879 nan 8.250 nan 0.000 0.474 16 S N 3.554 119.265 115.700 0.019 0.000 2.563 16 S HA 0.022 4.492 4.470 -0.000 0.000 0.284 16 S C 1.007 175.624 174.600 0.029 0.000 1.331 16 S CA -0.202 58.013 58.200 0.025 0.000 1.047 16 S CB 1.075 64.289 63.200 0.024 0.000 0.859 16 S HN 0.699 nan 8.310 nan 0.000 0.514 17 R N 1.801 122.324 120.500 0.037 0.000 2.105 17 R HA -0.088 4.251 4.340 -0.000 0.000 0.239 17 R C 2.598 178.921 176.300 0.039 0.000 1.135 17 R CA 1.666 57.791 56.100 0.041 0.000 0.967 17 R CB -0.790 29.543 30.300 0.055 0.000 0.861 17 R HN 0.713 nan 8.270 nan 0.000 0.442 18 S N 0.512 116.237 115.700 0.043 0.000 2.353 18 S HA -0.155 4.314 4.470 -0.000 0.000 0.222 18 S C 2.054 176.676 174.600 0.036 0.000 1.035 18 S CA 1.613 59.841 58.200 0.047 0.000 1.025 18 S CB -0.201 63.032 63.200 0.055 0.000 0.902 18 S HN 0.290 nan 8.310 nan 0.000 0.440 19 S N 1.438 117.156 115.700 0.030 0.000 2.368 19 S HA -0.180 4.290 4.470 -0.000 0.000 0.226 19 S C 1.914 176.526 174.600 0.019 0.000 1.044 19 S CA 1.425 59.639 58.200 0.023 0.000 1.062 19 S CB -0.329 62.883 63.200 0.019 0.000 0.931 19 S HN 0.438 nan 8.310 nan 0.000 0.440 20 R N 0.939 121.451 120.500 0.020 0.000 2.152 20 R HA 0.031 4.371 4.340 -0.000 0.000 0.232 20 R C 2.119 178.426 176.300 0.012 0.000 1.117 20 R CA 1.200 57.309 56.100 0.016 0.000 0.981 20 R CB -0.281 30.030 30.300 0.019 0.000 0.870 20 R HN 0.407 nan 8.270 nan 0.000 0.451 21 A N -0.153 122.676 122.820 0.014 0.000 2.275 21 A HA 0.277 4.597 4.320 -0.000 0.000 0.212 21 A C 1.238 178.822 177.584 0.001 0.000 1.201 21 A CA 0.508 52.549 52.037 0.006 0.000 0.843 21 A CB 0.146 19.151 19.000 0.009 0.000 0.873 21 A HN 0.376 nan 8.150 nan 0.000 0.492 22 G N -0.664 108.142 108.800 0.009 0.000 2.198 22 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.257 22 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.257 22 G C -0.145 174.766 174.900 0.018 0.000 1.042 22 G CA 0.534 45.639 45.100 0.009 0.000 0.791 22 G HN 0.477 nan 8.290 nan 0.000 0.502 23 L N -1.248 119.995 121.223 0.034 0.000 2.323 23 L HA 0.547 4.887 4.340 -0.000 0.000 0.265 23 L C 1.151 178.076 176.870 0.091 0.000 1.012 23 L CA -1.316 53.561 54.840 0.061 0.000 0.820 23 L CB 1.559 43.658 42.059 0.068 0.000 1.334 23 L HN -0.023 nan 8.230 nan 0.000 0.427 24 Q N 0.626 120.515 119.800 0.149 0.000 2.324 24 Q HA 0.226 4.565 4.340 -0.000 0.000 0.207 24 Q C 0.162 176.282 176.000 0.200 0.000 0.928 24 Q CA 0.575 56.475 55.803 0.162 0.000 0.890 24 Q CB 0.290 29.140 28.738 0.188 0.000 1.001 24 Q HN 0.419 nan 8.270 nan 0.000 0.517 25 F N 3.860 123.817 119.950 0.011 0.000 2.506 25 F HA 0.077 4.604 4.527 -0.000 0.000 0.351 25 F C -1.621 174.190 175.800 0.017 0.000 1.136 25 F CA -1.798 56.210 58.000 0.014 0.000 1.298 25 F CB 0.574 39.583 39.000 0.015 0.000 1.145 25 F HN -0.073 nan 8.300 nan 0.000 0.593 26 P HA 0.064 nan 4.420 nan 0.000 0.280 26 P C 0.492 177.845 177.300 0.089 0.000 1.386 26 P CA 0.067 63.199 63.100 0.054 0.000 0.899 26 P CB 1.129 32.831 31.700 0.002 0.000 1.098 27 V N 4.272 124.239 119.914 0.088 0.000 2.332 27 V HA -0.207 3.913 4.120 -0.000 0.000 0.248 27 V C 2.701 178.857 176.094 0.103 0.000 1.055 27 V CA 2.809 65.160 62.300 0.086 0.000 1.038 27 V CB -1.504 30.359 31.823 0.067 0.000 0.651 27 V HN 0.617 nan 8.190 nan 0.000 0.450 28 G N -0.190 108.666 108.800 0.094 0.000 2.421 28 G HA2 -0.327 3.632 3.960 -0.000 0.000 0.216 28 G HA3 -0.327 3.632 3.960 -0.000 0.000 0.216 28 G C 1.675 176.637 174.900 0.104 0.000 1.171 28 G CA 1.043 46.205 45.100 0.104 0.000 0.775 28 G HN 0.415 nan 8.290 nan 0.000 0.543 29 R N 0.283 120.829 120.500 0.076 0.000 2.075 29 R HA 0.021 4.360 4.340 -0.000 0.000 0.232 29 R C 2.616 178.973 176.300 0.096 0.000 1.126 29 R CA 1.348 57.488 56.100 0.067 0.000 0.963 29 R CB -0.973 29.348 30.300 0.036 0.000 0.858 29 R HN 0.222 nan 8.270 nan 0.000 0.435 30 V N 0.096 120.076 119.914 0.110 0.000 2.332 30 V HA -0.278 3.841 4.120 -0.000 0.000 0.248 30 V C 2.198 178.387 176.094 0.159 0.000 1.055 30 V CA 2.320 64.692 62.300 0.120 0.000 1.038 30 V CB -0.702 31.186 31.823 0.109 0.000 0.651 30 V HN 0.526 nan 8.190 nan 0.000 0.450 31 H N 0.073 119.177 119.070 0.057 0.000 2.321 31 H HA -0.235 4.320 4.556 -0.000 0.000 0.300 31 H C 2.594 177.957 175.328 0.057 0.000 1.087 31 H CA 1.856 57.936 56.048 0.053 0.000 1.319 31 H CB 0.220 30.008 29.762 0.044 0.000 1.379 31 H HN 0.305 nan 8.280 nan 0.000 0.501 32 R N 0.805 121.394 120.500 0.149 0.000 2.091 32 R HA -0.115 4.225 4.340 -0.000 0.000 0.238 32 R C 2.233 178.590 176.300 0.095 0.000 1.136 32 R CA 1.575 57.714 56.100 0.065 0.000 0.959 32 R CB -0.580 29.741 30.300 0.035 0.000 0.856 32 R HN 0.358 nan 8.270 nan 0.000 0.437 33 L N 0.284 121.577 121.223 0.117 0.000 2.083 33 L HA -0.151 4.188 4.340 -0.000 0.000 0.209 33 L C 2.410 179.402 176.870 0.204 0.000 1.083 33 L CA 1.173 56.093 54.840 0.133 0.000 0.752 33 L CB -0.434 41.699 42.059 0.122 0.000 0.899 33 L HN 0.256 nan 8.230 nan 0.000 0.433 34 L N -0.749 120.606 121.223 0.221 0.000 2.141 34 L HA -0.174 4.165 4.340 -0.000 0.000 0.209 34 L C 2.754 179.809 176.870 0.308 0.000 1.094 34 L CA 1.199 56.218 54.840 0.299 0.000 0.763 34 L CB -0.355 41.824 42.059 0.199 0.000 0.908 34 L HN 0.181 nan 8.230 nan 0.000 0.437 35 R N -0.361 120.254 120.500 0.192 0.000 2.093 35 R HA -0.101 4.238 4.340 -0.000 0.000 0.224 35 R C 2.259 178.595 176.300 0.060 0.000 1.101 35 R CA 0.753 56.919 56.100 0.111 0.000 0.979 35 R CB -0.099 30.228 30.300 0.044 0.000 0.877 35 R HN 0.186 nan 8.270 nan 0.000 0.441 36 K N 0.120 120.557 120.400 0.061 0.000 2.211 36 K HA -0.065 4.255 4.320 -0.000 0.000 0.203 36 K C 1.772 178.348 176.600 -0.042 0.000 1.050 36 K CA 1.223 57.519 56.287 0.016 0.000 0.945 36 K CB -0.018 32.500 32.500 0.030 0.000 0.732 36 K HN 0.256 nan 8.250 nan 0.000 0.451 37 G N 0.533 109.292 108.800 -0.067 0.000 2.744 37 G HA2 -0.188 3.771 3.960 -0.000 0.000 0.211 37 G HA3 -0.188 3.771 3.960 -0.000 0.000 0.211 37 G C 0.165 174.723 174.900 -0.571 0.000 1.143 37 G CA -0.040 44.817 45.100 -0.404 0.000 0.788 37 G HN 0.416 nan 8.290 nan 0.000 0.534 38 N N -1.006 117.540 118.700 -0.256 0.000 2.688 38 N HA -0.213 4.527 4.740 -0.000 0.000 0.258 38 N C 0.338 175.718 175.510 -0.217 0.000 1.016 38 N CA 0.349 53.296 53.050 -0.171 0.000 0.747 38 N CB -1.527 36.881 38.487 -0.132 0.000 0.895 38 N HN 0.555 nan 8.380 nan 0.000 0.543 39 Y N -1.128 119.184 120.300 0.020 0.000 2.448 39 Y HA 0.351 4.901 4.550 -0.000 0.000 0.289 39 Y C 1.533 177.442 175.900 0.015 0.000 1.114 39 Y CA 0.982 59.092 58.100 0.018 0.000 1.235 39 Y CB 0.468 38.941 38.460 0.022 0.000 1.045 39 Y HN 0.430 nan 8.280 nan 0.000 0.554 40 A N -0.807 122.110 122.820 0.161 0.000 2.599 40 A HA 0.283 4.603 4.320 -0.000 0.000 0.290 40 A C 0.385 178.009 177.584 0.067 0.000 1.101 40 A CA -0.531 51.563 52.037 0.096 0.000 0.674 40 A CB 0.721 19.776 19.000 0.092 0.000 1.277 40 A HN 0.119 nan 8.150 nan 0.000 0.419 41 E N -0.243 119.984 120.200 0.046 0.000 2.110 41 E HA -0.084 4.266 4.350 -0.000 0.000 0.193 41 E C 0.318 176.944 176.600 0.043 0.000 0.988 41 E CA 1.022 57.443 56.400 0.034 0.000 0.804 41 E CB 0.087 29.801 29.700 0.024 0.000 0.745 41 E HN 0.495 nan 8.360 nan 0.000 0.458 42 R N -0.297 120.235 120.500 0.054 0.000 2.686 42 R HA 0.454 4.794 4.340 -0.000 0.000 0.286 42 R C -1.450 174.906 176.300 0.093 0.000 0.969 42 R CA -0.727 55.412 56.100 0.065 0.000 0.898 42 R CB 2.656 32.987 30.300 0.051 0.000 1.183 42 R HN -0.133 nan 8.270 nan 0.000 0.456 43 V N 1.938 121.938 119.914 0.142 0.000 2.407 43 V HA 0.407 4.527 4.120 -0.000 0.000 0.291 43 V C 0.640 176.860 176.094 0.209 0.000 1.018 43 V CA -0.873 61.535 62.300 0.179 0.000 0.842 43 V CB 1.588 33.569 31.823 0.263 0.000 0.996 43 V HN 0.966 nan 8.190 nan 0.000 0.426 44 G N 2.842 111.681 108.800 0.066 0.000 2.594 44 G HA2 0.406 4.366 3.960 -0.000 0.000 0.243 44 G HA3 0.406 4.366 3.960 -0.000 0.000 0.243 44 G C 1.051 175.909 174.900 -0.071 0.000 1.229 44 G CA 0.229 45.347 45.100 0.029 0.000 0.843 44 G HN 1.014 nan 8.290 nan 0.000 0.578 45 A N 0.727 123.535 122.820 -0.019 0.000 1.969 45 A HA 0.113 4.433 4.320 -0.000 0.000 0.218 45 A C 2.535 180.051 177.584 -0.113 0.000 1.169 45 A CA 2.045 54.046 52.037 -0.061 0.000 0.635 45 A CB -0.660 18.370 19.000 0.049 0.000 0.810 45 A HN 0.984 nan 8.150 nan 0.000 0.445 46 G N -0.508 108.256 108.800 -0.060 0.000 2.421 46 G HA2 0.084 4.044 3.960 -0.000 0.000 0.217 46 G HA3 0.084 4.044 3.960 -0.000 0.000 0.217 46 G C 1.692 176.573 174.900 -0.032 0.000 1.143 46 G CA 1.237 46.323 45.100 -0.024 0.000 0.784 46 G HN 0.719 nan 8.290 nan 0.000 0.541 47 A N 2.114 124.877 122.820 -0.095 0.000 1.869 47 A HA -0.103 4.217 4.320 -0.000 0.000 0.218 47 A C 0.981 178.524 177.584 -0.069 0.000 1.203 47 A CA 2.303 54.284 52.037 -0.094 0.000 0.638 47 A CB -1.393 17.538 19.000 -0.115 0.000 0.831 47 A HN 0.419 nan 8.150 nan 0.000 0.450 48 P HA -0.058 nan 4.420 nan 0.000 0.220 48 P C 1.581 178.878 177.300 -0.005 0.000 1.148 48 P CA 1.337 64.388 63.100 -0.082 0.000 0.803 48 P CB -0.212 31.395 31.700 -0.155 0.000 0.782 49 V N -0.774 119.135 119.914 -0.008 0.000 2.270 49 V HA -0.241 3.879 4.120 -0.000 0.000 0.245 49 V C 2.587 178.711 176.094 0.050 0.000 1.043 49 V CA 1.676 63.990 62.300 0.024 0.000 1.014 49 V CB -1.480 30.353 31.823 0.018 0.000 0.645 49 V HN -0.024 nan 8.190 nan 0.000 0.447 50 Y N -0.060 120.211 120.300 -0.048 0.000 2.128 50 Y HA -0.284 4.266 4.550 -0.001 0.000 0.284 50 Y C 2.365 178.239 175.900 -0.043 0.000 1.154 50 Y CA 1.956 60.027 58.100 -0.047 0.000 1.149 50 Y CB -0.117 38.311 38.460 -0.053 0.000 0.976 50 Y HN 0.197 nan 8.280 nan 0.000 0.505 51 L N 0.469 121.810 121.223 0.196 0.000 1.989 51 L HA -0.203 4.136 4.340 -0.000 0.000 0.211 51 L C 2.479 179.384 176.870 0.058 0.000 1.071 51 L CA 2.234 57.140 54.840 0.109 0.000 0.749 51 L CB -1.404 40.686 42.059 0.052 0.000 0.890 51 L HN 0.262 nan 8.230 nan 0.000 0.431 52 A N -0.571 122.286 122.820 0.061 0.000 1.908 52 A HA -0.187 4.133 4.320 -0.000 0.000 0.218 52 A C 2.467 180.037 177.584 -0.024 0.000 1.181 52 A CA 2.170 54.252 52.037 0.075 0.000 0.627 52 A CB -1.273 17.800 19.000 0.122 0.000 0.818 52 A HN 0.622 nan 8.150 nan 0.000 0.445 53 A N -0.633 122.155 122.820 -0.052 0.000 1.883 53 A HA -0.061 4.259 4.320 -0.000 0.000 0.217 53 A C 2.264 179.772 177.584 -0.127 0.000 1.186 53 A CA 2.020 53.986 52.037 -0.118 0.000 0.624 53 A CB -0.994 17.887 19.000 -0.198 0.000 0.822 53 A HN 0.436 nan 8.150 nan 0.000 0.444 54 V N 0.049 119.905 119.914 -0.096 0.000 2.307 54 V HA -0.240 3.880 4.120 -0.000 0.000 0.245 54 V C 2.565 178.625 176.094 -0.057 0.000 1.045 54 V CA 1.894 64.178 62.300 -0.027 0.000 1.024 54 V CB -0.792 31.053 31.823 0.036 0.000 0.651 54 V HN 0.572 nan 8.190 nan 0.000 0.449 55 L N -0.047 121.097 121.223 -0.132 0.000 2.079 55 L HA -0.240 4.100 4.340 -0.000 0.000 0.210 55 L C 2.588 179.061 176.870 -0.663 0.000 1.081 55 L CA 2.144 56.831 54.840 -0.255 0.000 0.752 55 L CB -0.549 41.439 42.059 -0.119 0.000 0.896 55 L HN 0.474 nan 8.230 nan 0.000 0.433 56 E N -0.363 119.350 120.200 -0.812 0.000 2.047 56 E HA -0.274 4.076 4.350 -0.000 0.000 0.191 56 E C 2.234 178.599 176.600 -0.392 0.000 0.987 56 E CA 1.105 56.939 56.400 -0.943 0.000 0.799 56 E CB -0.219 29.155 29.700 -0.544 0.000 0.752 56 E HN 0.426 nan 8.360 nan 0.000 0.449 57 Y N 1.395 121.516 120.300 -0.299 0.000 2.097 57 Y HA -0.245 4.305 4.550 0.000 0.000 0.282 57 Y C 1.916 177.725 175.900 -0.151 0.000 1.152 57 Y CA 1.949 59.939 58.100 -0.183 0.000 1.136 57 Y CB -0.418 37.952 38.460 -0.150 0.000 0.975 57 Y HN 0.041 nan 8.280 nan 0.000 0.498 58 L N -0.672 120.332 121.223 -0.366 0.000 2.046 58 L HA -0.258 4.082 4.340 -0.000 0.000 0.208 58 L C 2.372 179.061 176.870 -0.303 0.000 1.077 58 L CA 1.906 56.523 54.840 -0.372 0.000 0.747 58 L CB -0.991 40.987 42.059 -0.135 0.000 0.896 58 L HN 0.259 nan 8.230 nan 0.000 0.432 59 T N -0.100 114.299 114.554 -0.257 0.000 2.684 59 T HA -0.206 4.144 4.350 -0.000 0.000 0.267 59 T C 2.020 176.637 174.700 -0.138 0.000 1.036 59 T CA 1.396 63.410 62.100 -0.144 0.000 1.148 59 T CB -0.284 68.527 68.868 -0.095 0.000 0.863 59 T HN 0.465 nan 8.240 nan 0.000 0.436 60 A N 1.691 124.392 122.820 -0.198 0.000 1.877 60 A HA -0.149 4.171 4.320 -0.000 0.000 0.216 60 A C 2.336 179.805 177.584 -0.192 0.000 1.186 60 A CA 1.379 53.323 52.037 -0.155 0.000 0.620 60 A CB -0.471 18.448 19.000 -0.135 0.000 0.822 60 A HN 0.311 nan 8.150 nan 0.000 0.443 61 E N 0.067 120.062 120.200 -0.342 0.000 2.038 61 E HA -0.190 4.160 4.350 -0.000 0.000 0.195 61 E C 2.020 178.520 176.600 -0.165 0.000 1.000 61 E CA 1.424 57.643 56.400 -0.302 0.000 0.803 61 E CB -0.444 28.985 29.700 -0.452 0.000 0.750 61 E HN 0.731 nan 8.360 nan 0.000 0.448 62 I N 0.642 121.125 120.570 -0.145 0.000 2.252 62 I HA -0.254 3.916 4.170 -0.000 0.000 0.245 62 I C 2.492 178.582 176.117 -0.045 0.000 1.102 62 I CA 0.794 62.049 61.300 -0.075 0.000 1.385 62 I CB -0.260 37.708 38.000 -0.053 0.000 1.064 62 I HN 0.053 nan 8.210 nan 0.000 0.414 63 L N 0.421 121.618 121.223 -0.044 0.000 2.156 63 L HA -0.186 4.153 4.340 -0.000 0.000 0.208 63 L C 2.541 179.396 176.870 -0.025 0.000 1.095 63 L CA 1.072 55.901 54.840 -0.018 0.000 0.770 63 L CB -0.428 41.628 42.059 -0.004 0.000 0.914 63 L HN 0.283 nan 8.230 nan 0.000 0.439 64 E N 0.952 121.126 120.200 -0.042 0.000 2.017 64 E HA -0.231 4.119 4.350 -0.000 0.000 0.193 64 E C 2.272 178.851 176.600 -0.034 0.000 0.997 64 E CA 1.409 57.786 56.400 -0.039 0.000 0.804 64 E CB -0.193 29.478 29.700 -0.049 0.000 0.757 64 E HN 0.343 nan 8.360 nan 0.000 0.448 65 L N 0.421 121.622 121.223 -0.036 0.000 2.013 65 L HA -0.226 4.114 4.340 -0.000 0.000 0.212 65 L C 2.725 179.586 176.870 -0.015 0.000 1.073 65 L CA 1.341 56.166 54.840 -0.025 0.000 0.753 65 L CB -0.699 41.346 42.059 -0.024 0.000 0.890 65 L HN 0.304 nan 8.230 nan 0.000 0.432 66 A N 0.291 123.108 122.820 -0.006 0.000 1.933 66 A HA -0.103 4.217 4.320 -0.000 0.000 0.218 66 A C 2.423 179.992 177.584 -0.025 0.000 1.175 66 A CA 1.653 53.702 52.037 0.019 0.000 0.628 66 A CB -1.228 17.800 19.000 0.046 0.000 0.814 66 A HN 0.457 nan 8.150 nan 0.000 0.444 67 G N -0.135 108.643 108.800 -0.037 0.000 2.418 67 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.217 67 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.217 67 G C 1.439 176.287 174.900 -0.087 0.000 1.158 67 G CA 1.085 46.147 45.100 -0.063 0.000 0.771 67 G HN 0.711 nan 8.290 nan 0.000 0.545 68 N N 0.847 119.510 118.700 -0.062 0.000 2.043 68 N HA -0.112 4.628 4.740 -0.000 0.000 0.193 68 N C 2.630 178.094 175.510 -0.076 0.000 1.037 68 N CA 0.955 53.971 53.050 -0.057 0.000 0.851 68 N CB -0.203 38.263 38.487 -0.035 0.000 1.027 68 N HN 0.336 nan 8.380 nan 0.000 0.422 69 A N 1.277 124.056 122.820 -0.068 0.000 1.940 69 A HA -0.105 4.215 4.320 -0.000 0.000 0.219 69 A C 2.328 179.791 177.584 -0.202 0.000 1.176 69 A CA 1.828 53.829 52.037 -0.061 0.000 0.631 69 A CB -0.847 18.169 19.000 0.027 0.000 0.814 69 A HN 0.394 nan 8.150 nan 0.000 0.446 70 A N -0.586 121.973 122.820 -0.435 0.000 1.933 70 A HA -0.157 4.163 4.320 -0.000 0.000 0.218 70 A C 2.237 179.636 177.584 -0.309 0.000 1.175 70 A CA 1.542 53.134 52.037 -0.742 0.000 0.628 70 A CB -0.389 18.217 19.000 -0.657 0.000 0.814 70 A HN 0.416 nan 8.150 nan 0.000 0.444 71 R N 0.318 120.711 120.500 -0.179 0.000 2.057 71 R HA -0.071 4.269 4.340 -0.000 0.000 0.229 71 R C 1.164 177.423 176.300 -0.069 0.000 1.136 71 R CA 1.284 57.325 56.100 -0.098 0.000 0.952 71 R CB -1.231 29.028 30.300 -0.069 0.000 0.848 71 R HN 0.473 nan 8.270 nan 0.000 0.430 72 D N 0.802 121.166 120.400 -0.060 0.000 2.421 72 D HA -0.138 4.501 4.640 -0.000 0.000 0.223 72 D C 0.105 176.395 176.300 -0.018 0.000 0.979 72 D CA 1.027 55.008 54.000 -0.031 0.000 0.959 72 D CB -0.292 40.496 40.800 -0.020 0.000 0.874 72 D HN 0.382 nan 8.370 nan 0.000 0.513 73 N N -0.825 117.858 118.700 -0.029 0.000 2.307 73 N HA 0.085 4.825 4.740 -0.000 0.000 0.248 73 N C -0.632 174.879 175.510 0.001 0.000 1.322 73 N CA -0.304 52.750 53.050 0.005 0.000 0.861 73 N CB 0.746 39.267 38.487 0.057 0.000 1.303 73 N HN -0.163 nan 8.380 nan 0.000 0.498 74 K N 0.240 120.628 120.400 -0.021 0.000 3.071 74 K HA -0.205 4.115 4.320 -0.000 0.000 0.265 74 K C -0.816 175.776 176.600 -0.012 0.000 1.060 74 K CA 0.838 57.116 56.287 -0.015 0.000 0.767 74 K CB -0.952 31.547 32.500 -0.002 0.000 1.241 74 K HN 0.157 nan 8.250 nan 0.000 0.486 75 K N -0.218 120.160 120.400 -0.037 0.000 2.267 75 K HA 0.314 4.634 4.320 -0.000 0.000 0.246 75 K C 1.120 177.690 176.600 -0.050 0.000 0.954 75 K CA -0.193 56.081 56.287 -0.022 0.000 0.824 75 K CB 1.784 34.297 32.500 0.022 0.000 1.167 75 K HN 0.187 nan 8.250 nan 0.000 0.431 76 T N -1.685 112.859 114.554 -0.017 0.000 3.054 76 T HA 0.198 4.548 4.350 -0.000 0.000 0.255 76 T C 0.489 175.184 174.700 -0.008 0.000 1.035 76 T CA -0.110 61.979 62.100 -0.018 0.000 0.941 76 T CB 0.279 69.144 68.868 -0.006 0.000 1.026 76 T HN 0.477 nan 8.240 nan 0.000 0.533 77 R N 0.633 121.139 120.500 0.011 0.000 2.533 77 R HA 0.563 4.903 4.340 -0.000 0.000 0.288 77 R C -1.421 174.948 176.300 0.116 0.000 1.039 77 R CA -0.876 55.252 56.100 0.046 0.000 0.909 77 R CB 1.261 31.592 30.300 0.051 0.000 1.195 77 R HN 0.259 nan 8.270 nan 0.000 0.438 78 I N 6.854 127.495 120.570 0.119 0.000 2.517 78 I HA 0.131 4.301 4.170 -0.000 0.000 0.285 78 I C 0.713 176.955 176.117 0.208 0.000 1.106 78 I CA 0.139 61.588 61.300 0.247 0.000 1.402 78 I CB 0.327 38.400 38.000 0.122 0.000 1.399 78 I HN 0.487 nan 8.210 nan 0.000 0.535 79 I N 4.527 125.226 120.570 0.215 0.000 2.982 79 I HA 0.498 4.668 4.170 -0.000 0.000 0.312 79 I C -2.058 173.997 176.117 -0.103 0.000 1.041 79 I CA -2.402 58.870 61.300 -0.047 0.000 1.053 79 I CB 0.969 38.878 38.000 -0.152 0.000 1.248 79 I HN 0.218 nan 8.210 nan 0.000 0.471 80 P HA -0.206 nan 4.420 nan 0.000 0.217 80 P C 1.456 178.698 177.300 -0.096 0.000 1.151 80 P CA 1.449 64.512 63.100 -0.062 0.000 0.849 80 P CB -0.069 31.601 31.700 -0.050 0.000 0.787 81 R N -0.338 120.052 120.500 -0.183 0.000 2.096 81 R HA -0.211 4.128 4.340 -0.000 0.000 0.240 81 R C 2.237 178.453 176.300 -0.140 0.000 1.139 81 R CA 1.900 57.884 56.100 -0.193 0.000 0.952 81 R CB -1.567 28.568 30.300 -0.275 0.000 0.854 81 R HN 0.333 nan 8.270 nan 0.000 0.436 82 H N 0.081 119.149 119.070 -0.002 0.000 2.389 82 H HA -0.047 4.509 4.556 -0.000 0.000 0.299 82 H C 2.123 177.447 175.328 -0.005 0.000 1.081 82 H CA 1.627 57.673 56.048 -0.004 0.000 1.345 82 H CB -0.342 29.418 29.762 -0.004 0.000 1.393 82 H HN 0.238 nan 8.280 nan 0.000 0.520 83 L N 0.486 121.761 121.223 0.087 0.000 2.046 83 L HA -0.214 4.126 4.340 -0.000 0.000 0.208 83 L C 2.804 179.690 176.870 0.025 0.000 1.077 83 L CA 1.405 56.272 54.840 0.045 0.000 0.747 83 L CB -0.380 41.695 42.059 0.026 0.000 0.896 83 L HN 0.204 nan 8.230 nan 0.000 0.432 84 Q N 0.642 120.449 119.800 0.011 0.000 2.050 84 Q HA -0.183 4.157 4.340 -0.000 0.000 0.202 84 Q C 2.150 178.159 176.000 0.014 0.000 0.980 84 Q CA 1.770 57.576 55.803 0.005 0.000 0.840 84 Q CB -0.344 28.389 28.738 -0.009 0.000 0.898 84 Q HN 0.437 nan 8.270 nan 0.000 0.424 85 L N -0.004 121.236 121.223 0.028 0.000 2.017 85 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 85 L C 2.508 179.395 176.870 0.029 0.000 1.073 85 L CA 1.047 55.908 54.840 0.035 0.000 0.745 85 L CB -0.980 41.116 42.059 0.061 0.000 0.894 85 L HN 0.367 nan 8.230 nan 0.000 0.432 86 A N 0.639 123.480 122.820 0.035 0.000 1.869 86 A HA -0.274 4.046 4.320 -0.000 0.000 0.218 86 A C 2.209 179.797 177.584 0.006 0.000 1.203 86 A CA 2.309 54.357 52.037 0.018 0.000 0.638 86 A CB -0.908 18.103 19.000 0.018 0.000 0.831 86 A HN 0.372 nan 8.150 nan 0.000 0.450 87 I N -1.700 118.874 120.570 0.006 0.000 2.202 87 I HA -0.196 3.974 4.170 -0.000 0.000 0.242 87 I C 2.683 178.802 176.117 0.002 0.000 1.091 87 I CA 1.405 62.705 61.300 0.000 0.000 1.368 87 I CB -0.201 37.799 38.000 0.001 0.000 1.058 87 I HN 0.132 nan 8.210 nan 0.000 0.410 88 R N 0.794 121.298 120.500 0.005 0.000 2.148 88 R HA -0.060 4.280 4.340 -0.000 0.000 0.223 88 R C 1.651 177.954 176.300 0.005 0.000 1.088 88 R CA 1.105 57.209 56.100 0.005 0.000 0.985 88 R CB -0.742 29.561 30.300 0.005 0.000 0.880 88 R HN 0.412 nan 8.270 nan 0.000 0.451 89 N N 0.096 118.800 118.700 0.006 0.000 2.467 89 N HA -0.051 4.688 4.740 -0.000 0.000 0.184 89 N C -0.433 175.079 175.510 0.003 0.000 1.106 89 N CA 0.265 53.319 53.050 0.005 0.000 0.892 89 N CB 0.328 38.819 38.487 0.007 0.000 0.969 89 N HN 0.114 nan 8.380 nan 0.000 0.454 90 D N 0.712 121.113 120.400 0.002 0.000 2.349 90 D HA 0.002 4.642 4.640 -0.000 0.000 0.232 90 D C 0.430 176.732 176.300 0.003 0.000 1.071 90 D CA -0.104 53.896 54.000 0.000 0.000 0.832 90 D CB 1.206 42.003 40.800 -0.005 0.000 1.086 90 D HN 0.135 nan 8.370 nan 0.000 0.504 91 E N 2.945 123.148 120.200 0.005 0.000 2.097 91 E HA -0.239 4.111 4.350 -0.000 0.000 0.196 91 E C 0.849 177.453 176.600 0.008 0.000 1.000 91 E CA 1.511 57.914 56.400 0.006 0.000 0.804 91 E CB 0.398 30.102 29.700 0.007 0.000 0.740 91 E HN 0.606 nan 8.360 nan 0.000 0.454 92 E N -0.065 120.141 120.200 0.009 0.000 2.122 92 E HA -0.073 4.277 4.350 -0.000 0.000 0.190 92 E C 2.329 178.935 176.600 0.010 0.000 0.977 92 E CA 0.491 56.898 56.400 0.013 0.000 0.820 92 E CB 0.065 29.778 29.700 0.022 0.000 0.770 92 E HN 0.287 nan 8.360 nan 0.000 0.462 93 L N 1.462 122.687 121.223 0.003 0.000 2.109 93 L HA -0.149 4.191 4.340 -0.000 0.000 0.207 93 L C 2.506 179.377 176.870 0.001 0.000 1.086 93 L CA 0.741 55.579 54.840 -0.003 0.000 0.760 93 L CB -0.485 41.566 42.059 -0.014 0.000 0.910 93 L HN 0.240 nan 8.230 nan 0.000 0.437 94 N N 0.729 119.430 118.700 0.002 0.000 2.069 94 N HA -0.272 4.467 4.740 -0.000 0.000 0.191 94 N C 1.935 177.448 175.510 0.005 0.000 1.031 94 N CA 1.611 54.663 53.050 0.004 0.000 0.852 94 N CB 0.107 38.597 38.487 0.004 0.000 1.018 94 N HN 0.291 nan 8.380 nan 0.000 0.423 95 K N 0.519 120.923 120.400 0.006 0.000 2.002 95 K HA -0.151 4.169 4.320 -0.000 0.000 0.209 95 K C 2.278 178.883 176.600 0.009 0.000 1.048 95 K CA 0.905 57.197 56.287 0.008 0.000 0.930 95 K CB -0.322 32.183 32.500 0.009 0.000 0.714 95 K HN 0.085 nan 8.250 nan 0.000 0.438 96 L N 1.455 122.684 121.223 0.010 0.000 2.034 96 L HA -0.180 4.160 4.340 -0.000 0.000 0.217 96 L C 1.397 178.273 176.870 0.009 0.000 1.077 96 L CA 1.827 56.673 54.840 0.011 0.000 0.769 96 L CB -0.289 41.777 42.059 0.011 0.000 0.890 96 L HN 0.245 nan 8.230 nan 0.000 0.435 97 L N -0.736 120.491 121.223 0.007 0.000 2.912 97 L HA 0.231 4.571 4.340 -0.000 0.000 0.240 97 L C 1.931 178.805 176.870 0.007 0.000 1.262 97 L CA 0.268 55.112 54.840 0.007 0.000 1.058 97 L CB -0.652 41.409 42.059 0.005 0.000 1.383 97 L HN 0.320 nan 8.230 nan 0.000 0.512 98 G N 0.207 109.011 108.800 0.007 0.000 2.443 98 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.219 98 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.219 98 G C 1.391 176.295 174.900 0.006 0.000 1.131 98 G CA 0.265 45.369 45.100 0.006 0.000 0.775 98 G HN 0.315 nan 8.290 nan 0.000 0.547 99 K N 0.038 120.443 120.400 0.008 0.000 2.493 99 K HA 0.325 4.644 4.320 -0.000 0.000 0.207 99 K C -0.510 176.095 176.600 0.008 0.000 1.033 99 K CA -0.294 55.997 56.287 0.008 0.000 1.161 99 K CB 1.217 33.723 32.500 0.009 0.000 0.873 99 K HN 0.083 nan 8.250 nan 0.000 0.491 100 V N 1.296 121.215 119.914 0.007 0.000 2.472 100 V HA 0.177 4.297 4.120 -0.000 0.000 0.290 100 V C 0.098 176.196 176.094 0.006 0.000 1.037 100 V CA -0.504 61.800 62.300 0.008 0.000 0.908 100 V CB 1.834 33.663 31.823 0.009 0.000 0.985 100 V HN 0.096 nan 8.190 nan 0.000 0.454 101 T N 6.075 120.632 114.554 0.005 0.000 2.758 101 T HA 0.492 4.842 4.350 -0.000 0.000 0.285 101 T C -0.218 174.483 174.700 0.002 0.000 0.981 101 T CA -0.286 61.816 62.100 0.003 0.000 0.965 101 T CB 0.620 69.489 68.868 0.002 0.000 0.927 101 T HN 0.262 nan 8.240 nan 0.000 0.448 102 I N 3.331 123.900 120.570 -0.000 0.000 2.312 102 I HA 0.326 4.496 4.170 -0.000 0.000 0.291 102 I C 1.018 177.131 176.117 -0.006 0.000 1.031 102 I CA -1.077 60.221 61.300 -0.002 0.000 1.293 102 I CB -0.025 37.972 38.000 -0.005 0.000 1.403 102 I HN 0.684 nan 8.210 nan 0.000 0.484 103 A N 6.821 129.638 122.820 -0.005 0.000 2.546 103 A HA 0.110 4.430 4.320 -0.000 0.000 0.243 103 A C 0.978 178.553 177.584 -0.015 0.000 1.063 103 A CA 0.088 52.120 52.037 -0.008 0.000 0.757 103 A CB 0.086 19.083 19.000 -0.005 0.000 0.991 103 A HN 0.793 nan 8.150 nan 0.000 0.503 104 Q N 0.212 120.001 119.800 -0.018 0.000 2.494 104 Q HA -0.207 4.132 4.340 -0.000 0.000 0.266 104 Q C 1.045 177.023 176.000 -0.037 0.000 1.053 104 Q CA 1.335 57.122 55.803 -0.027 0.000 1.029 104 Q CB -2.062 26.659 28.738 -0.029 0.000 1.423 104 Q HN 1.248 nan 8.270 nan 0.000 0.516 105 G N -0.685 108.097 108.800 -0.029 0.000 2.595 105 G HA2 0.329 4.288 3.960 -0.000 0.000 0.213 105 G HA3 0.329 4.288 3.960 -0.000 0.000 0.213 105 G C 0.934 175.817 174.900 -0.029 0.000 1.141 105 G CA 1.035 46.116 45.100 -0.032 0.000 0.806 105 G HN 0.893 nan 8.290 nan 0.000 0.530 106 G N -0.777 108.009 108.800 -0.022 0.000 2.601 106 G HA2 0.043 4.002 3.960 -0.000 0.000 0.261 106 G HA3 0.043 4.002 3.960 -0.000 0.000 0.261 106 G C 0.176 175.070 174.900 -0.011 0.000 1.289 106 G CA 1.011 46.101 45.100 -0.017 0.000 0.920 106 G HN 1.525 nan 8.290 nan 0.000 0.571 107 V N -2.740 117.170 119.914 -0.008 0.000 3.126 107 V HA 0.821 4.940 4.120 -0.000 0.000 0.314 107 V C 0.845 176.939 176.094 -0.001 0.000 1.138 107 V CA -1.338 60.960 62.300 -0.003 0.000 1.034 107 V CB 1.743 33.565 31.823 -0.002 0.000 1.075 107 V HN 1.035 nan 8.190 nan 0.000 0.442 108 L N 2.008 123.232 121.223 0.002 0.000 2.410 108 L HA 0.348 4.688 4.340 -0.000 0.000 0.273 108 L C -2.062 174.810 176.870 0.004 0.000 1.152 108 L CA -1.174 53.669 54.840 0.004 0.000 0.855 108 L CB 0.856 42.918 42.059 0.005 0.000 1.129 108 L HN 0.564 nan 8.230 nan 0.000 0.463 109 P HA 0.104 nan 4.420 nan 0.000 0.266 109 P C -1.020 176.283 177.300 0.004 0.000 1.215 109 P CA 0.221 63.324 63.100 0.005 0.000 0.763 109 P CB 0.348 32.052 31.700 0.006 0.000 0.806 110 N N 3.207 121.909 118.700 0.003 0.000 2.999 110 N HA 0.267 5.007 4.740 -0.000 0.000 0.244 110 N C -1.811 173.701 175.510 0.002 0.000 1.106 110 N CA -0.308 52.744 53.050 0.003 0.000 1.018 110 N CB 0.652 39.141 38.487 0.003 0.000 1.600 110 N HN 0.100 nan 8.380 nan 0.000 0.621 111 I N 1.938 122.509 120.570 0.002 0.000 2.441 111 I HA 0.352 4.522 4.170 -0.000 0.000 0.295 111 I C 0.098 176.216 176.117 0.002 0.000 0.994 111 I CA -1.022 60.279 61.300 0.002 0.000 1.144 111 I CB 1.763 39.764 38.000 0.002 0.000 1.314 111 I HN 0.328 nan 8.210 nan 0.000 0.445 112 Q N 3.583 123.384 119.800 0.002 0.000 2.263 112 Q HA 0.049 4.388 4.340 -0.000 0.000 0.289 112 Q C 1.001 177.002 176.000 0.002 0.000 1.061 112 Q CA 0.090 55.894 55.803 0.002 0.000 0.927 112 Q CB 0.984 29.722 28.738 0.001 0.000 1.154 112 Q HN 0.867 nan 8.270 nan 0.000 0.378 113 A N 3.882 126.703 122.820 0.002 0.000 1.940 113 A HA -0.165 4.155 4.320 -0.000 0.000 0.219 113 A C 1.916 179.501 177.584 0.001 0.000 1.176 113 A CA 1.634 53.672 52.037 0.002 0.000 0.631 113 A CB -0.357 18.644 19.000 0.002 0.000 0.814 113 A HN 0.566 nan 8.150 nan 0.000 0.446 114 V N 0.164 120.078 119.914 0.001 0.000 2.568 114 V HA -0.251 3.869 4.120 -0.000 0.000 0.253 114 V C 2.266 178.360 176.094 0.001 0.000 1.072 114 V CA 1.837 64.138 62.300 0.001 0.000 1.084 114 V CB -0.769 31.055 31.823 0.001 0.000 0.676 114 V HN 0.594 nan 8.190 nan 0.000 0.469 115 L N -0.996 120.227 121.223 0.001 0.000 2.492 115 L HA 0.160 4.500 4.340 -0.000 0.000 0.223 115 L C 0.710 177.581 176.870 0.001 0.000 1.132 115 L CA 0.324 55.164 54.840 0.001 0.000 0.850 115 L CB -0.198 41.861 42.059 0.001 0.000 0.966 115 L HN 0.252 nan 8.230 nan 0.000 0.454 116 L N 1.615 122.838 121.223 0.001 0.000 2.312 116 L HA 0.304 4.644 4.340 -0.000 0.000 0.281 116 L C -1.684 175.186 176.870 0.001 0.000 1.070 116 L CA -1.992 52.849 54.840 0.001 0.000 0.805 116 L CB 0.439 42.498 42.059 0.001 0.000 1.174 116 L HN -0.108 nan 8.230 nan 0.000 0.434 117 P HA -0.005 nan 4.420 nan 0.000 0.264 117 P C -0.573 176.728 177.300 0.001 0.000 1.183 117 P CA -0.185 62.916 63.100 0.001 0.000 0.763 117 P CB 0.358 32.058 31.700 0.001 0.000 0.807 118 K N 0.000 120.401 120.400 0.001 0.000 2.780 118 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 118 K CA 0.000 56.288 56.287 0.001 0.000 0.838 118 K CB 0.000 32.501 32.500 0.001 0.000 1.064 118 K HN 0.000 nan 8.250 nan 0.000 0.543