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 3lk0_1_A DATA FIRST_RESID 0 DATA SEQUENCE MSELEKAVVA LIDVFHQYSG REGDKHKLKK SELKELINNE LSHFLEEIKE DATA SEQUENCE QEVVDKVMET LDSDGDGECD FQEFMAFVAM ITTACHEFF 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.314 176.300 0.023 0.000 1.140 0 M CA 0.000 55.313 55.300 0.022 0.000 0.988 0 M CB 0.000 32.615 32.600 0.026 0.000 1.302 1 S N -0.132 115.582 115.700 0.023 0.000 2.645 1 S HA 0.279 4.748 4.470 -0.001 0.000 0.266 1 S C 0.869 175.486 174.600 0.028 0.000 1.258 1 S CA -0.027 58.187 58.200 0.023 0.000 0.990 1 S CB 1.792 65.004 63.200 0.022 0.000 0.967 1 S HN 0.893 nan 8.310 nan 0.000 0.556 2 E N 0.071 120.288 120.200 0.027 0.000 2.065 2 E HA -0.214 4.135 4.350 -0.001 0.000 0.201 2 E C 1.804 178.426 176.600 0.036 0.000 1.016 2 E CA 1.603 58.022 56.400 0.032 0.000 0.818 2 E CB -0.237 29.481 29.700 0.030 0.000 0.749 2 E HN 0.711 nan 8.360 nan 0.000 0.453 3 L N 0.476 121.718 121.223 0.032 0.000 2.017 3 L HA -0.225 4.115 4.340 -0.001 0.000 0.208 3 L C 2.343 179.236 176.870 0.040 0.000 1.073 3 L CA 1.801 56.661 54.840 0.034 0.000 0.745 3 L CB -0.305 41.770 42.059 0.027 0.000 0.894 3 L HN 0.270 nan 8.230 nan 0.000 0.432 4 E N -0.325 119.897 120.200 0.037 0.000 2.077 4 E HA -0.256 4.093 4.350 -0.001 0.000 0.193 4 E C 2.146 178.775 176.600 0.050 0.000 0.989 4 E CA 1.201 57.626 56.400 0.041 0.000 0.800 4 E CB -0.010 29.710 29.700 0.033 0.000 0.746 4 E HN 0.424 nan 8.360 nan 0.000 0.452 5 K N 0.466 120.894 120.400 0.047 0.000 2.063 5 K HA -0.164 4.155 4.320 -0.001 0.000 0.208 5 K C 2.221 178.862 176.600 0.068 0.000 1.048 5 K CA 1.183 57.502 56.287 0.054 0.000 0.928 5 K CB -0.179 32.349 32.500 0.046 0.000 0.713 5 K HN 0.082 nan 8.250 nan 0.000 0.442 6 A N 1.063 123.922 122.820 0.065 0.000 1.898 6 A HA -0.096 4.223 4.320 -0.001 0.000 0.216 6 A C 2.406 180.047 177.584 0.095 0.000 1.181 6 A CA 1.175 53.258 52.037 0.076 0.000 0.620 6 A CB -0.595 18.442 19.000 0.062 0.000 0.819 6 A HN 0.055 nan 8.150 nan 0.000 0.442 7 V N 0.506 120.473 119.914 0.088 0.000 2.255 7 V HA -0.290 3.829 4.120 -0.001 0.000 0.247 7 V C 2.786 178.965 176.094 0.140 0.000 1.051 7 V CA 2.285 64.651 62.300 0.110 0.000 1.018 7 V CB -1.043 30.832 31.823 0.087 0.000 0.641 7 V HN 0.614 nan 8.190 nan 0.000 0.445 8 V N -0.885 119.096 119.914 0.112 0.000 2.594 8 V HA -0.131 3.988 4.120 -0.001 0.000 0.253 8 V C 2.416 178.599 176.094 0.147 0.000 1.069 8 V CA 1.856 64.225 62.300 0.115 0.000 1.082 8 V CB -1.378 30.493 31.823 0.080 0.000 0.680 8 V HN 0.401 nan 8.190 nan 0.000 0.469 9 A N 0.960 123.869 122.820 0.147 0.000 1.898 9 A HA 0.008 4.327 4.320 -0.001 0.000 0.216 9 A C 2.227 179.960 177.584 0.248 0.000 1.181 9 A CA 1.962 54.099 52.037 0.167 0.000 0.620 9 A CB -0.629 18.452 19.000 0.134 0.000 0.819 9 A HN 0.577 nan 8.150 nan 0.000 0.442 10 L N -0.527 120.865 121.223 0.282 0.000 2.012 10 L HA -0.237 4.102 4.340 -0.001 0.000 0.210 10 L C 2.515 179.742 176.870 0.595 0.000 1.073 10 L CA 1.597 56.703 54.840 0.443 0.000 0.748 10 L CB -0.708 41.565 42.059 0.356 0.000 0.891 10 L HN 0.382 nan 8.230 nan 0.000 0.431 11 I N -0.138 120.704 120.570 0.454 0.000 2.179 11 I HA -0.301 3.869 4.170 -0.001 0.000 0.242 11 I C 2.370 178.703 176.117 0.360 0.000 1.088 11 I CA 1.561 63.089 61.300 0.381 0.000 1.357 11 I CB -0.422 37.686 38.000 0.181 0.000 1.051 11 I HN 0.300 nan 8.210 nan 0.000 0.409 12 D N 0.860 121.418 120.400 0.263 0.000 2.097 12 D HA -0.145 4.494 4.640 -0.001 0.000 0.195 12 D C 2.159 178.589 176.300 0.216 0.000 0.989 12 D CA 1.366 55.488 54.000 0.204 0.000 0.827 12 D CB -0.020 40.870 40.800 0.150 0.000 0.966 12 D HN 0.093 nan 8.370 nan 0.000 0.456 13 V N 0.300 120.366 119.914 0.255 0.000 2.295 13 V HA -0.187 3.932 4.120 -0.001 0.000 0.246 13 V C 2.322 178.532 176.094 0.194 0.000 1.049 13 V CA 1.807 64.268 62.300 0.268 0.000 1.024 13 V CB -0.853 31.151 31.823 0.302 0.000 0.648 13 V HN 0.225 nan 8.190 nan 0.000 0.447 14 F N 0.470 120.378 119.950 -0.071 0.000 2.069 14 F HA -0.244 4.283 4.527 -0.000 0.000 0.298 14 F C 2.610 178.288 175.800 -0.203 0.000 1.113 14 F CA 2.207 59.966 58.000 -0.402 0.000 1.214 14 F CB -0.461 38.306 39.000 -0.389 0.000 0.978 14 F HN 0.211 nan 8.300 nan 0.000 0.474 15 H N 0.721 119.850 119.070 0.099 0.000 2.457 15 H HA -0.136 4.419 4.556 -0.001 0.000 0.294 15 H C 2.210 177.470 175.328 -0.113 0.000 1.064 15 H CA 1.680 57.714 56.048 -0.024 0.000 1.330 15 H CB -0.446 29.370 29.762 0.091 0.000 1.395 15 H HN 0.594 nan 8.280 nan 0.000 0.541 16 Q N -0.299 119.508 119.800 0.011 0.000 2.170 16 Q HA -0.169 4.171 4.340 -0.001 0.000 0.203 16 Q C 1.341 177.146 176.000 -0.325 0.000 0.976 16 Q CA 1.486 57.203 55.803 -0.145 0.000 0.858 16 Q CB -0.398 28.239 28.738 -0.169 0.000 0.907 16 Q HN 0.432 nan 8.270 nan 0.000 0.433 17 Y N 1.715 121.892 120.300 -0.206 0.000 2.347 17 Y HA -0.027 4.522 4.550 -0.002 0.000 0.294 17 Y C 2.959 178.666 175.900 -0.321 0.000 1.117 17 Y CA 1.112 59.068 58.100 -0.241 0.000 1.184 17 Y CB 0.131 38.448 38.460 -0.238 0.000 1.047 17 Y HN 0.328 nan 8.280 nan 0.000 0.546 18 S N -0.890 114.576 115.700 -0.390 0.000 2.423 18 S HA -0.059 4.410 4.470 -0.001 0.000 0.231 18 S C 2.052 176.510 174.600 -0.236 0.000 1.014 18 S CA 1.007 58.931 58.200 -0.460 0.000 0.965 18 S CB -0.804 61.850 63.200 -0.911 0.000 0.785 18 S HN 0.369 nan 8.310 nan 0.000 0.495 19 G N 0.593 109.290 108.800 -0.172 0.000 3.088 19 G HA2 0.179 4.138 3.960 -0.001 0.000 0.212 19 G HA3 0.179 4.138 3.960 -0.001 0.000 0.212 19 G C 1.398 176.229 174.900 -0.115 0.000 1.173 19 G CA -0.441 44.585 45.100 -0.123 0.000 0.779 19 G HN 0.487 nan 8.290 nan 0.000 0.540 20 R N -0.461 119.966 120.500 -0.122 0.000 2.093 20 R HA 0.191 4.530 4.340 -0.001 0.000 0.224 20 R C 0.233 176.489 176.300 -0.072 0.000 1.101 20 R CA 0.693 56.731 56.100 -0.102 0.000 0.979 20 R CB 0.248 30.483 30.300 -0.108 0.000 0.877 20 R HN 0.278 nan 8.270 nan 0.000 0.441 21 E N -1.616 118.545 120.200 -0.066 0.000 2.343 21 E HA 0.375 4.724 4.350 -0.001 0.000 0.278 21 E C -0.378 176.198 176.600 -0.040 0.000 0.910 21 E CA 0.116 56.488 56.400 -0.046 0.000 0.757 21 E CB 2.038 31.717 29.700 -0.035 0.000 1.218 21 E HN 0.190 nan 8.360 nan 0.000 0.435 22 G N 3.223 112.006 108.800 -0.028 0.000 2.583 22 G HA2 -0.323 3.636 3.960 -0.001 0.000 0.292 22 G HA3 -0.323 3.636 3.960 -0.001 0.000 0.292 22 G C -0.192 174.700 174.900 -0.014 0.000 1.203 22 G CA 0.134 45.225 45.100 -0.015 0.000 0.987 22 G HN 0.669 nan 8.290 nan 0.000 0.554 23 D N 1.443 121.846 120.400 0.004 0.000 2.502 23 D HA 0.104 4.743 4.640 -0.001 0.000 0.249 23 D C 1.630 177.919 176.300 -0.018 0.000 1.188 23 D CA 0.060 54.076 54.000 0.026 0.000 0.890 23 D CB 0.605 41.445 40.800 0.066 0.000 1.140 23 D HN 0.338 nan 8.370 nan 0.000 0.505 24 K N 2.895 123.255 120.400 -0.067 0.000 2.439 24 K HA -0.080 4.240 4.320 -0.001 0.000 0.197 24 K C 0.824 177.259 176.600 -0.275 0.000 1.041 24 K CA 0.711 56.872 56.287 -0.209 0.000 0.970 24 K CB 0.108 32.429 32.500 -0.298 0.000 0.773 24 K HN 0.598 nan 8.250 nan 0.000 0.479 25 H N 0.008 119.173 119.070 0.159 0.000 2.528 25 H HA 0.302 4.858 4.556 -0.001 0.000 0.282 25 H C -0.228 175.256 175.328 0.260 0.000 1.097 25 H CA -0.074 56.142 56.048 0.281 0.000 1.121 25 H CB 0.803 30.759 29.762 0.323 0.000 1.590 25 H HN -0.018 nan 8.280 nan 0.000 0.553 26 K N 1.120 121.611 120.400 0.153 0.000 2.477 26 K HA 0.460 4.779 4.320 -0.001 0.000 0.255 26 K C -0.807 175.749 176.600 -0.074 0.000 0.952 26 K CA -0.792 55.580 56.287 0.141 0.000 0.826 26 K CB 2.917 35.502 32.500 0.141 0.000 1.331 26 K HN -0.059 nan 8.250 nan 0.000 0.437 27 L N 3.615 124.796 121.223 -0.070 0.000 2.255 27 L HA 0.299 4.638 4.340 -0.001 0.000 0.289 27 L C 0.380 177.232 176.870 -0.029 0.000 1.046 27 L CA -0.623 54.152 54.840 -0.108 0.000 0.816 27 L CB 0.401 42.388 42.059 -0.119 0.000 1.197 27 L HN 0.552 nan 8.230 nan 0.000 0.427 28 K N 2.603 122.984 120.400 -0.031 0.000 2.132 28 K HA 0.221 4.540 4.320 -0.001 0.000 0.240 28 K C 0.483 177.071 176.600 -0.020 0.000 1.036 28 K CA -0.600 55.677 56.287 -0.016 0.000 0.888 28 K CB 1.003 33.495 32.500 -0.013 0.000 1.071 28 K HN 0.311 nan 8.250 nan 0.000 0.502 29 K N 0.354 120.744 120.400 -0.016 0.000 2.063 29 K HA -0.205 4.114 4.320 -0.001 0.000 0.208 29 K C 2.376 178.966 176.600 -0.017 0.000 1.048 29 K CA 2.274 58.549 56.287 -0.021 0.000 0.928 29 K CB -0.320 32.169 32.500 -0.018 0.000 0.713 29 K HN 0.780 nan 8.250 nan 0.000 0.442 30 S N 1.226 116.920 115.700 -0.010 0.000 2.368 30 S HA -0.191 4.278 4.470 -0.001 0.000 0.225 30 S C 1.844 176.452 174.600 0.012 0.000 1.030 30 S CA 1.259 59.458 58.200 -0.001 0.000 0.999 30 S CB -0.315 62.885 63.200 -0.001 0.000 0.844 30 S HN 0.321 nan 8.310 nan 0.000 0.459 31 E N 1.111 121.316 120.200 0.007 0.000 2.072 31 E HA 0.008 4.357 4.350 -0.001 0.000 0.191 31 E C 2.160 178.764 176.600 0.006 0.000 0.985 31 E CA 0.990 57.411 56.400 0.036 0.000 0.801 31 E CB -0.305 29.387 29.700 -0.014 0.000 0.750 31 E HN 0.416 nan 8.360 nan 0.000 0.452 32 L N 1.433 122.636 121.223 -0.034 0.000 2.056 32 L HA -0.206 4.133 4.340 -0.001 0.000 0.207 32 L C 2.552 179.392 176.870 -0.050 0.000 1.078 32 L CA 1.460 56.270 54.840 -0.051 0.000 0.749 32 L CB -0.241 41.788 42.059 -0.051 0.000 0.901 32 L HN 0.096 nan 8.230 nan 0.000 0.433 33 K N 0.309 120.691 120.400 -0.031 0.000 2.015 33 K HA -0.256 4.063 4.320 -0.001 0.000 0.216 33 K C 1.876 178.462 176.600 -0.023 0.000 1.052 33 K CA 2.388 58.664 56.287 -0.020 0.000 0.937 33 K CB -0.181 32.315 32.500 -0.008 0.000 0.719 33 K HN 0.550 nan 8.250 nan 0.000 0.446 34 E N 0.831 121.032 120.200 0.001 0.000 2.150 34 E HA -0.215 4.135 4.350 -0.001 0.000 0.193 34 E C 2.348 178.853 176.600 -0.158 0.000 0.985 34 E CA 0.935 57.357 56.400 0.036 0.000 0.814 34 E CB -0.484 29.331 29.700 0.193 0.000 0.752 34 E HN 0.417 nan 8.360 nan 0.000 0.466 35 L N 0.966 121.904 121.223 -0.475 0.000 2.017 35 L HA -0.150 4.189 4.340 -0.001 0.000 0.208 35 L C 2.554 179.228 176.870 -0.327 0.000 1.073 35 L CA 1.233 55.499 54.840 -0.957 0.000 0.745 35 L CB -0.131 41.492 42.059 -0.726 0.000 0.894 35 L HN 0.080 nan 8.230 nan 0.000 0.432 36 I N 0.027 120.538 120.570 -0.098 0.000 2.179 36 I HA -0.342 3.827 4.170 -0.001 0.000 0.242 36 I C 2.131 178.241 176.117 -0.011 0.000 1.088 36 I CA 1.929 63.250 61.300 0.034 0.000 1.357 36 I CB -0.479 37.581 38.000 0.101 0.000 1.051 36 I HN 0.403 nan 8.210 nan 0.000 0.409 37 N N 0.605 119.287 118.700 -0.030 0.000 2.166 37 N HA -0.156 4.583 4.740 -0.001 0.000 0.186 37 N C 1.354 176.845 175.510 -0.031 0.000 1.019 37 N CA 1.074 54.111 53.050 -0.022 0.000 0.856 37 N CB -0.030 38.453 38.487 -0.008 0.000 0.993 37 N HN 0.367 nan 8.380 nan 0.000 0.426 38 N N 0.215 118.896 118.700 -0.030 0.000 2.388 38 N HA 0.020 4.759 4.740 -0.001 0.000 0.176 38 N C 0.698 176.207 175.510 -0.003 0.000 1.062 38 N CA 0.630 53.685 53.050 0.009 0.000 0.895 38 N CB 0.457 39.014 38.487 0.118 0.000 1.018 38 N HN 0.275 nan 8.380 nan 0.000 0.456 39 E N -0.096 120.071 120.200 -0.055 0.000 2.514 39 E HA 0.238 4.588 4.350 -0.001 0.000 0.215 39 E C 0.553 177.128 176.600 -0.042 0.000 0.946 39 E CA 0.099 56.484 56.400 -0.025 0.000 1.038 39 E CB 1.053 30.740 29.700 -0.021 0.000 1.069 39 E HN 0.220 nan 8.360 nan 0.000 0.503 40 L N 1.480 122.678 121.223 -0.042 0.000 3.202 40 L HA 0.141 4.480 4.340 -0.001 0.000 0.278 40 L C 1.704 178.536 176.870 -0.064 0.000 1.268 40 L CA 0.010 54.830 54.840 -0.035 0.000 1.034 40 L CB 0.409 42.511 42.059 0.072 0.000 1.407 40 L HN -0.040 nan 8.230 nan 0.000 0.581 41 S N -2.094 113.520 115.700 -0.143 0.000 2.447 41 S HA -0.170 4.299 4.470 -0.001 0.000 0.233 41 S C 1.510 175.930 174.600 -0.300 0.000 1.006 41 S CA 1.011 59.084 58.200 -0.211 0.000 0.957 41 S CB -0.356 62.687 63.200 -0.261 0.000 0.773 41 S HN 0.550 nan 8.310 nan 0.000 0.507 42 H N -0.558 118.403 119.070 -0.181 0.000 2.525 42 H HA 0.322 4.878 4.556 -0.001 0.000 0.275 42 H C 1.043 176.376 175.328 0.009 0.000 0.984 42 H CA 1.019 56.969 56.048 -0.163 0.000 1.264 42 H CB -0.003 29.582 29.762 -0.294 0.000 1.432 42 H HN 0.375 nan 8.280 nan 0.000 0.549 43 F N -0.061 119.906 119.950 0.029 0.000 2.317 43 F HA 0.268 4.795 4.527 -0.001 0.000 0.290 43 F C 0.564 176.346 175.800 -0.030 0.000 1.075 43 F CA 0.181 58.166 58.000 -0.025 0.000 1.380 43 F CB -0.103 38.866 39.000 -0.052 0.000 1.093 43 F HN -0.089 nan 8.300 nan 0.000 0.524 44 L N -0.376 120.947 121.223 0.167 0.000 2.341 44 L HA 0.364 4.703 4.340 -0.001 0.000 0.267 44 L C 0.062 176.959 176.870 0.045 0.000 1.009 44 L CA -0.982 53.918 54.840 0.100 0.000 0.819 44 L CB 1.992 44.129 42.059 0.130 0.000 1.323 44 L HN -0.177 nan 8.230 nan 0.000 0.425 45 E N 0.997 121.217 120.200 0.035 0.000 2.398 45 E HA 0.051 4.400 4.350 -0.001 0.000 0.263 45 E C -0.532 176.074 176.600 0.010 0.000 1.046 45 E CA -0.074 56.334 56.400 0.013 0.000 0.908 45 E CB 0.720 30.427 29.700 0.012 0.000 0.963 45 E HN 0.431 nan 8.360 nan 0.000 0.431 46 E N 1.408 121.605 120.200 -0.006 0.000 2.398 46 E HA 0.089 4.438 4.350 -0.001 0.000 0.263 46 E C -0.499 176.101 176.600 0.000 0.000 1.046 46 E CA 0.175 56.571 56.400 -0.006 0.000 0.908 46 E CB 0.643 30.334 29.700 -0.016 0.000 0.963 46 E HN 0.292 nan 8.360 nan 0.000 0.431 47 I N 3.634 124.205 120.570 0.001 0.000 2.389 47 I HA 0.148 4.318 4.170 -0.001 0.000 0.288 47 I C 0.417 176.532 176.117 -0.003 0.000 0.999 47 I CA -0.242 61.058 61.300 -0.000 0.000 1.129 47 I CB 0.954 38.954 38.000 -0.001 0.000 1.288 47 I HN 0.334 nan 8.210 nan 0.000 0.444 48 K N 4.439 124.837 120.400 -0.004 0.000 2.554 48 K HA 0.312 4.631 4.320 -0.001 0.000 0.211 48 K C -0.333 176.264 176.600 -0.004 0.000 1.226 48 K CA -0.159 56.126 56.287 -0.004 0.000 1.025 48 K CB 1.082 33.580 32.500 -0.003 0.000 1.021 48 K HN 0.367 nan 8.250 nan 0.000 0.600 49 E N 1.562 121.759 120.200 -0.005 0.000 2.171 49 E HA 0.220 4.569 4.350 -0.001 0.000 0.271 49 E C 0.739 177.335 176.600 -0.007 0.000 0.916 49 E CA -0.371 56.026 56.400 -0.005 0.000 0.774 49 E CB 1.837 31.535 29.700 -0.005 0.000 1.128 49 E HN -0.116 nan 8.360 nan 0.000 0.403 50 Q N 1.353 121.149 119.800 -0.007 0.000 2.224 50 Q HA -0.151 4.188 4.340 -0.001 0.000 0.203 50 Q C 1.331 177.324 176.000 -0.010 0.000 0.970 50 Q CA 1.051 56.849 55.803 -0.009 0.000 0.865 50 Q CB 0.213 28.947 28.738 -0.007 0.000 0.922 50 Q HN 0.550 nan 8.270 nan 0.000 0.445 51 E N 0.121 120.315 120.200 -0.009 0.000 2.274 51 E HA -0.067 4.282 4.350 -0.001 0.000 0.194 51 E C 1.986 178.579 176.600 -0.012 0.000 0.996 51 E CA 0.657 57.051 56.400 -0.010 0.000 0.840 51 E CB -0.479 29.216 29.700 -0.008 0.000 0.772 51 E HN 0.130 nan 8.360 nan 0.000 0.491 52 V N 1.760 121.667 119.914 -0.012 0.000 2.323 52 V HA -0.209 3.910 4.120 -0.001 0.000 0.244 52 V C 2.707 178.788 176.094 -0.021 0.000 1.041 52 V CA 1.429 63.721 62.300 -0.014 0.000 1.025 52 V CB -0.493 31.325 31.823 -0.009 0.000 0.656 52 V HN 0.080 nan 8.190 nan 0.000 0.451 53 V N 0.474 120.376 119.914 -0.021 0.000 2.282 53 V HA -0.323 3.796 4.120 -0.001 0.000 0.249 53 V C 2.309 178.382 176.094 -0.034 0.000 1.057 53 V CA 2.387 64.670 62.300 -0.029 0.000 1.032 53 V CB -0.855 30.955 31.823 -0.022 0.000 0.645 53 V HN 0.532 nan 8.190 nan 0.000 0.447 54 D N -0.197 120.188 120.400 -0.026 0.000 2.104 54 D HA -0.180 4.459 4.640 -0.001 0.000 0.194 54 D C 2.194 178.476 176.300 -0.030 0.000 0.994 54 D CA 1.445 55.430 54.000 -0.025 0.000 0.830 54 D CB -0.300 40.489 40.800 -0.017 0.000 0.959 54 D HN 0.278 nan 8.370 nan 0.000 0.452 55 K N 0.649 121.032 120.400 -0.029 0.000 2.097 55 K HA -0.052 4.267 4.320 -0.001 0.000 0.206 55 K C 1.900 178.472 176.600 -0.046 0.000 1.049 55 K CA 0.627 56.896 56.287 -0.030 0.000 0.933 55 K CB -0.535 31.952 32.500 -0.022 0.000 0.717 55 K HN 0.002 nan 8.250 nan 0.000 0.442 56 V N 0.631 120.509 119.914 -0.060 0.000 2.307 56 V HA -0.217 3.902 4.120 -0.001 0.000 0.245 56 V C 2.347 178.364 176.094 -0.128 0.000 1.045 56 V CA 1.915 64.154 62.300 -0.102 0.000 1.024 56 V CB -0.460 31.295 31.823 -0.114 0.000 0.651 56 V HN 0.378 nan 8.190 nan 0.000 0.449 57 M N 0.424 119.966 119.600 -0.097 0.000 2.080 57 M HA -0.197 4.282 4.480 -0.001 0.000 0.260 57 M C 2.069 178.332 176.300 -0.061 0.000 1.068 57 M CA 2.074 57.325 55.300 -0.081 0.000 1.109 57 M CB -0.722 31.847 32.600 -0.051 0.000 1.342 57 M HN 0.428 nan 8.290 nan 0.000 0.405 58 E N -1.269 118.902 120.200 -0.047 0.000 2.070 58 E HA -0.222 4.127 4.350 -0.001 0.000 0.197 58 E C 1.648 178.224 176.600 -0.039 0.000 1.004 58 E CA 2.066 58.446 56.400 -0.034 0.000 0.805 58 E CB -0.178 29.506 29.700 -0.026 0.000 0.744 58 E HN 0.584 nan 8.360 nan 0.000 0.451 59 T N 1.282 115.805 114.554 -0.053 0.000 2.684 59 T HA -0.159 4.190 4.350 -0.001 0.000 0.267 59 T C 1.831 176.494 174.700 -0.061 0.000 1.036 59 T CA 1.488 63.555 62.100 -0.054 0.000 1.148 59 T CB -0.151 68.678 68.868 -0.064 0.000 0.863 59 T HN 0.184 nan 8.240 nan 0.000 0.436 60 L N 0.372 121.538 121.223 -0.096 0.000 2.270 60 L HA 0.139 4.478 4.340 -0.001 0.000 0.210 60 L C 0.919 177.769 176.870 -0.034 0.000 1.104 60 L CA 0.180 54.966 54.840 -0.089 0.000 0.804 60 L CB -0.282 41.668 42.059 -0.183 0.000 0.937 60 L HN 0.129 nan 8.230 nan 0.000 0.450 61 D N 0.028 120.412 120.400 -0.027 0.000 2.348 61 D HA 0.008 4.647 4.640 -0.001 0.000 0.259 61 D C 0.909 177.210 176.300 0.001 0.000 1.296 61 D CA 0.300 54.299 54.000 -0.002 0.000 0.931 61 D CB 1.107 41.905 40.800 -0.003 0.000 1.067 61 D HN -0.089 nan 8.370 nan 0.000 0.503 62 S N 2.354 118.060 115.700 0.010 0.000 2.501 62 S HA -0.062 4.407 4.470 -0.001 0.000 0.220 62 S C 0.837 175.444 174.600 0.012 0.000 0.997 62 S CA 0.293 58.498 58.200 0.008 0.000 0.919 62 S CB 0.141 63.346 63.200 0.008 0.000 0.778 62 S HN 0.670 nan 8.310 nan 0.000 0.523 63 D N -0.297 120.114 120.400 0.018 0.000 2.433 63 D HA 0.316 4.955 4.640 -0.001 0.000 0.211 63 D C 1.127 177.438 176.300 0.018 0.000 1.114 63 D CA 0.442 54.454 54.000 0.020 0.000 0.837 63 D CB -0.413 40.404 40.800 0.027 0.000 0.984 63 D HN 0.209 nan 8.370 nan 0.000 0.505 64 G N 1.865 110.674 108.800 0.015 0.000 2.160 64 G HA2 -0.323 3.637 3.960 -0.001 0.000 0.251 64 G HA3 -0.323 3.637 3.960 -0.001 0.000 0.251 64 G C 0.608 175.516 174.900 0.015 0.000 1.008 64 G CA 0.578 45.685 45.100 0.012 0.000 0.724 64 G HN 0.543 nan 8.290 nan 0.000 0.514 65 D N -0.482 119.931 120.400 0.021 0.000 2.349 65 D HA 0.332 4.971 4.640 -0.001 0.000 0.224 65 D C 1.841 178.154 176.300 0.021 0.000 1.029 65 D CA 0.678 54.693 54.000 0.024 0.000 0.879 65 D CB -0.621 40.200 40.800 0.034 0.000 0.906 65 D HN 1.573 nan 8.370 nan 0.000 0.528 66 G N -0.304 108.506 108.800 0.016 0.000 2.159 66 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.256 66 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.256 66 G C -0.038 174.870 174.900 0.012 0.000 0.977 66 G CA 0.289 45.395 45.100 0.010 0.000 0.652 66 G HN 0.491 nan 8.290 nan 0.000 0.531 67 E N -1.424 118.792 120.200 0.026 0.000 2.410 67 E HA 0.532 4.881 4.350 -0.001 0.000 0.269 67 E C -0.754 175.882 176.600 0.060 0.000 0.937 67 E CA -0.682 55.740 56.400 0.037 0.000 0.793 67 E CB 2.215 31.944 29.700 0.048 0.000 1.314 67 E HN 0.269 nan 8.360 nan 0.000 0.447 68 C N 2.824 122.175 119.300 0.085 0.000 2.251 68 C HA 0.308 4.767 4.460 -0.001 0.000 0.323 68 C C -0.240 174.924 174.990 0.290 0.000 1.241 68 C CA -0.535 58.574 59.018 0.151 0.000 1.601 68 C CB -1.536 26.290 27.740 0.143 0.000 2.251 68 C HN 0.714 nan 8.230 nan 0.000 0.488 69 D N 2.898 123.460 120.400 0.270 0.000 2.447 69 D HA 0.114 4.753 4.640 -0.001 0.000 0.265 69 D C 0.806 177.255 176.300 0.248 0.000 1.250 69 D CA -0.691 53.526 54.000 0.361 0.000 1.046 69 D CB 0.155 41.091 40.800 0.227 0.000 1.095 69 D HN 0.393 nan 8.370 nan 0.000 0.555 70 F N -0.203 119.586 119.950 -0.269 0.000 2.134 70 F HA -0.149 4.377 4.527 -0.002 0.000 0.299 70 F C 2.194 177.846 175.800 -0.246 0.000 1.097 70 F CA 1.464 58.952 58.000 -0.853 0.000 1.264 70 F CB -0.104 38.358 39.000 -0.897 0.000 1.001 70 F HN 0.142 nan 8.300 nan 0.000 0.479 71 Q N 0.508 120.230 119.800 -0.129 0.000 2.119 71 Q HA -0.181 4.158 4.340 -0.001 0.000 0.201 71 Q C 2.121 178.052 176.000 -0.115 0.000 0.972 71 Q CA 1.769 57.491 55.803 -0.136 0.000 0.847 71 Q CB -0.512 28.220 28.738 -0.011 0.000 0.903 71 Q HN 0.585 nan 8.270 nan 0.000 0.433 72 E N -0.023 120.164 120.200 -0.021 0.000 2.077 72 E HA -0.158 4.192 4.350 -0.001 0.000 0.193 72 E C 1.709 178.361 176.600 0.086 0.000 0.989 72 E CA 0.808 57.228 56.400 0.034 0.000 0.800 72 E CB -0.243 29.503 29.700 0.077 0.000 0.746 72 E HN 0.225 nan 8.360 nan 0.000 0.452 73 F N 1.361 121.282 119.950 -0.049 0.000 2.095 73 F HA -0.240 4.287 4.527 -0.001 0.000 0.298 73 F C 2.100 177.831 175.800 -0.114 0.000 1.104 73 F CA 1.344 59.362 58.000 0.030 0.000 1.232 73 F CB -0.043 39.038 39.000 0.135 0.000 0.987 73 F HN -0.051 nan 8.300 nan 0.000 0.475 74 M N 0.529 119.838 119.600 -0.485 0.000 2.108 74 M HA -0.173 4.307 4.480 -0.001 0.000 0.261 74 M C 2.552 178.672 176.300 -0.300 0.000 1.066 74 M CA 1.625 56.615 55.300 -0.517 0.000 1.107 74 M CB -2.025 30.267 32.600 -0.514 0.000 1.356 74 M HN 0.353 nan 8.290 nan 0.000 0.406 75 A N 0.222 122.939 122.820 -0.171 0.000 1.883 75 A HA -0.223 4.096 4.320 -0.001 0.000 0.217 75 A C 2.088 179.658 177.584 -0.022 0.000 1.186 75 A CA 1.620 53.609 52.037 -0.080 0.000 0.624 75 A CB -1.103 17.878 19.000 -0.031 0.000 0.822 75 A HN 0.421 nan 8.150 nan 0.000 0.444 76 F N 1.043 120.879 119.950 -0.189 0.000 2.069 76 F HA -0.177 4.349 4.527 -0.001 0.000 0.298 76 F C 2.353 178.004 175.800 -0.248 0.000 1.113 76 F CA 1.790 59.683 58.000 -0.178 0.000 1.214 76 F CB -0.877 38.047 39.000 -0.127 0.000 0.978 76 F HN 0.032 nan 8.300 nan 0.000 0.474 77 V N 0.814 120.414 119.914 -0.524 0.000 2.282 77 V HA -0.361 3.758 4.120 -0.001 0.000 0.249 77 V C 2.804 178.691 176.094 -0.345 0.000 1.057 77 V CA 2.110 64.066 62.300 -0.574 0.000 1.032 77 V CB -1.809 29.629 31.823 -0.640 0.000 0.645 77 V HN 0.503 nan 8.190 nan 0.000 0.447 78 A N -1.093 121.577 122.820 -0.250 0.000 1.933 78 A HA -0.237 4.082 4.320 -0.001 0.000 0.218 78 A C 2.245 179.740 177.584 -0.148 0.000 1.175 78 A CA 2.189 54.123 52.037 -0.171 0.000 0.628 78 A CB -0.477 18.445 19.000 -0.131 0.000 0.814 78 A HN 0.501 nan 8.150 nan 0.000 0.444 79 M N -0.739 118.782 119.600 -0.131 0.000 2.065 79 M HA -0.177 4.302 4.480 -0.001 0.000 0.259 79 M C 2.138 178.345 176.300 -0.156 0.000 1.071 79 M CA 1.975 57.217 55.300 -0.097 0.000 1.109 79 M CB -0.527 32.065 32.600 -0.014 0.000 1.313 79 M HN 0.439 nan 8.290 nan 0.000 0.408 80 I N -0.609 119.810 120.570 -0.252 0.000 2.163 80 I HA -0.301 3.868 4.170 -0.001 0.000 0.243 80 I C 2.301 178.231 176.117 -0.311 0.000 1.085 80 I CA 1.524 62.632 61.300 -0.320 0.000 1.347 80 I CB -0.727 37.021 38.000 -0.421 0.000 1.044 80 I HN 0.347 nan 8.210 nan 0.000 0.408 81 T N -0.104 114.299 114.554 -0.251 0.000 2.720 81 T HA -0.189 4.161 4.350 -0.001 0.000 0.268 81 T C 1.897 176.522 174.700 -0.125 0.000 1.037 81 T CA 2.092 64.084 62.100 -0.180 0.000 1.144 81 T CB -0.457 68.326 68.868 -0.143 0.000 0.864 81 T HN 0.383 nan 8.240 nan 0.000 0.444 82 T N 1.867 116.351 114.554 -0.116 0.000 2.746 82 T HA 0.008 4.358 4.350 -0.001 0.000 0.267 82 T C 2.427 177.084 174.700 -0.071 0.000 1.039 82 T CA 1.116 63.176 62.100 -0.067 0.000 1.142 82 T CB -0.537 68.291 68.868 -0.067 0.000 0.866 82 T HN 0.446 nan 8.240 nan 0.000 0.444 83 A N 0.403 123.148 122.820 -0.125 0.000 1.902 83 A HA -0.140 4.179 4.320 -0.001 0.000 0.217 83 A C 2.711 180.198 177.584 -0.161 0.000 1.181 83 A CA 1.573 53.527 52.037 -0.140 0.000 0.623 83 A CB -1.417 17.488 19.000 -0.159 0.000 0.818 83 A HN 0.612 nan 8.150 nan 0.000 0.443 84 C N -1.078 118.087 119.300 -0.225 0.000 2.429 84 C HA -0.134 4.326 4.460 -0.001 0.000 0.277 84 C C 2.646 177.599 174.990 -0.061 0.000 1.262 84 C CA 1.333 60.225 59.018 -0.210 0.000 1.733 84 C CB -1.419 26.109 27.740 -0.354 0.000 2.010 84 C HN 0.756 nan 8.230 nan 0.000 0.483 85 H N 0.097 119.082 119.070 -0.142 0.000 2.387 85 H HA -0.123 4.432 4.556 -0.001 0.000 0.299 85 H C 2.152 177.214 175.328 -0.442 0.000 1.090 85 H CA 2.045 58.011 56.048 -0.136 0.000 1.332 85 H CB -0.264 29.450 29.762 -0.081 0.000 1.386 85 H HN 0.613 nan 8.280 nan 0.000 0.516 86 E N -0.353 119.576 120.200 -0.451 0.000 2.058 86 E HA -0.189 4.161 4.350 -0.001 0.000 0.194 86 E C 2.062 178.202 176.600 -0.767 0.000 0.997 86 E CA 1.284 57.316 56.400 -0.614 0.000 0.801 86 E CB -0.208 29.337 29.700 -0.259 0.000 0.746 86 E HN 0.384 nan 8.360 nan 0.000 0.450 87 F N -0.308 119.332 119.950 -0.516 0.000 2.075 87 F HA -0.084 4.443 4.527 -0.001 0.000 0.297 87 F C 0.090 175.755 175.800 -0.225 0.000 1.113 87 F CA 1.016 58.832 58.000 -0.306 0.000 1.218 87 F CB 0.280 39.182 39.000 -0.162 0.000 0.984 87 F HN -0.039 nan 8.300 nan 0.000 0.472 88 F N 0.000 119.975 119.950 0.041 0.000 2.286 88 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 88 F CA 0.000 57.963 58.000 -0.062 0.000 1.383 88 F CB 0.000 38.873 39.000 -0.212 0.000 1.145 88 F HN 0.000 nan 8.300 nan 0.000 0.574