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 2h2b_1_A DATA FIRST_RESID 14 DATA SEQUENCE GSHMIWEQHT VTLHRAPGFG FGIAISGGRD NPHFQSGETS IVISDVLKGG DATA SEQUENCE PAEGQLQEND RVAMVNGVSM DNVEHAFAVQ QLRKSGKNAK ITIRRKKGGG DATA SEQUENCE WRRTTYL 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 14 G HA2 0.000 nan 3.960 nan 0.000 0.244 14 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 14 G C 0.000 174.959 174.900 0.099 0.000 0.946 14 G CA 0.000 45.145 45.100 0.075 0.000 0.502 15 S N -0.714 115.074 115.700 0.147 0.000 2.578 15 S HA 0.278 4.747 4.470 -0.002 0.000 0.231 15 S C 0.405 174.988 174.600 -0.027 0.000 0.994 15 S CA -0.216 58.034 58.200 0.083 0.000 0.956 15 S CB -0.109 63.133 63.200 0.071 0.000 0.870 15 S HN 0.546 nan 8.310 nan 0.000 0.494 16 H N 0.077 119.153 119.070 0.009 0.000 2.767 16 H HA 0.326 4.872 4.556 -0.017 0.000 0.260 16 H C -0.212 175.098 175.328 -0.029 0.000 1.172 16 H CA -0.187 55.857 56.048 -0.007 0.000 1.048 16 H CB 0.325 30.074 29.762 -0.022 0.000 1.697 16 H HN 0.277 nan 8.280 nan 0.000 0.606 17 M N 1.660 121.299 119.600 0.065 0.000 2.228 17 M HA 0.213 4.692 4.480 -0.002 0.000 0.351 17 M C -0.175 176.096 176.300 -0.050 0.000 1.233 17 M CA 0.600 55.870 55.300 -0.051 0.000 1.129 17 M CB 1.103 33.703 32.600 0.000 0.000 1.604 17 M HN 0.052 nan 8.290 nan 0.000 0.457 18 I N 2.144 122.593 120.570 -0.202 0.000 2.436 18 I HA 0.379 4.548 4.170 -0.002 0.000 0.289 18 I C -1.357 174.624 176.117 -0.226 0.000 1.010 18 I CA -0.544 60.697 61.300 -0.099 0.000 1.098 18 I CB 1.438 39.404 38.000 -0.057 0.000 1.266 18 I HN 0.659 nan 8.210 nan 0.000 0.434 19 W N 4.256 125.552 121.300 -0.007 0.000 2.736 19 W HA 0.517 5.173 4.660 -0.007 0.000 0.335 19 W C -0.414 176.099 176.519 -0.011 0.000 1.059 19 W CA -0.477 56.868 57.345 0.001 0.000 1.226 19 W CB 1.296 30.756 29.460 0.001 0.000 1.416 19 W HN 0.278 nan 8.180 nan 0.000 0.505 20 E N 1.750 122.088 120.200 0.229 0.000 2.171 20 E HA 0.182 4.531 4.350 -0.002 0.000 0.271 20 E C -0.692 175.917 176.600 0.015 0.000 0.916 20 E CA -1.038 55.403 56.400 0.069 0.000 0.774 20 E CB 2.032 31.749 29.700 0.029 0.000 1.128 20 E HN 0.383 nan 8.360 nan 0.000 0.403 21 Q N 3.120 122.859 119.800 -0.102 0.000 2.327 21 Q HA 0.112 4.451 4.340 -0.002 0.000 0.254 21 Q C -0.919 174.877 176.000 -0.340 0.000 0.952 21 Q CA -0.044 55.694 55.803 -0.107 0.000 0.884 21 Q CB 0.644 29.338 28.738 -0.073 0.000 1.224 21 Q HN 0.547 nan 8.270 nan 0.000 0.422 22 H N 1.604 120.686 119.070 0.020 0.000 2.806 22 H HA 0.331 4.885 4.556 -0.004 0.000 0.367 22 H C -0.919 174.405 175.328 -0.007 0.000 1.136 22 H CA -0.561 55.493 56.048 0.009 0.000 1.178 22 H CB 2.130 31.900 29.762 0.014 0.000 1.718 22 H HN 0.757 nan 8.280 nan 0.000 0.540 23 T N -0.379 114.233 114.554 0.096 0.000 2.841 23 T HA 0.610 4.959 4.350 -0.002 0.000 0.283 23 T C 0.055 174.772 174.700 0.030 0.000 1.000 23 T CA -0.827 61.296 62.100 0.038 0.000 0.977 23 T CB 1.184 70.058 68.868 0.008 0.000 0.979 23 T HN 0.437 nan 8.240 nan 0.000 0.446 24 V N -0.403 119.506 119.914 -0.008 0.000 3.040 24 V HA 0.904 5.023 4.120 -0.002 0.000 0.312 24 V C -0.646 175.401 176.094 -0.077 0.000 1.115 24 V CA -0.869 61.411 62.300 -0.033 0.000 0.998 24 V CB 1.991 33.788 31.823 -0.043 0.000 1.042 24 V HN 0.989 nan 8.190 nan 0.000 0.433 25 T N 4.725 119.217 114.554 -0.102 0.000 2.809 25 T HA 0.620 4.970 4.350 -0.002 0.000 0.296 25 T C -0.332 174.146 174.700 -0.370 0.000 1.015 25 T CA -0.242 61.746 62.100 -0.186 0.000 0.954 25 T CB 0.742 69.539 68.868 -0.118 0.000 0.950 25 T HN 0.653 nan 8.240 nan 0.000 0.450 26 L N 4.148 125.165 121.223 -0.343 0.000 2.357 26 L HA 0.535 4.874 4.340 -0.002 0.000 0.273 26 L C 0.231 176.930 176.870 -0.285 0.000 1.080 26 L CA -0.984 53.694 54.840 -0.270 0.000 0.803 26 L CB 0.747 42.742 42.059 -0.106 0.000 1.174 26 L HN 0.570 nan 8.230 nan 0.000 0.443 27 H N 1.917 121.134 119.070 0.245 0.000 2.572 27 H HA 0.442 4.997 4.556 -0.001 0.000 0.359 27 H C -0.624 174.754 175.328 0.083 0.000 1.134 27 H CA -0.861 55.301 56.048 0.189 0.000 1.187 27 H CB 1.571 31.380 29.762 0.078 0.000 1.597 27 H HN 0.462 nan 8.280 nan 0.000 0.524 28 R N 0.781 121.262 120.500 -0.031 0.000 2.641 28 R HA 0.567 4.906 4.340 -0.002 0.000 0.269 28 R C -0.226 176.041 176.300 -0.055 0.000 1.074 28 R CA -0.319 55.615 56.100 -0.277 0.000 1.133 28 R CB 0.682 30.714 30.300 -0.446 0.000 1.029 28 R HN 0.643 nan 8.270 nan 0.000 0.488 29 A N 3.229 126.042 122.820 -0.011 0.000 2.454 29 A HA 0.584 4.903 4.320 -0.002 0.000 0.302 29 A C -2.529 175.121 177.584 0.110 0.000 1.079 29 A CA -2.012 50.073 52.037 0.080 0.000 0.731 29 A CB 1.358 20.441 19.000 0.139 0.000 1.299 29 A HN 0.417 nan 8.150 nan 0.000 0.413 30 P HA 0.309 nan 4.420 nan 0.000 0.265 30 P C 1.038 178.345 177.300 0.012 0.000 1.193 30 P CA 1.913 65.034 63.100 0.034 0.000 0.765 30 P CB 0.674 32.385 31.700 0.019 0.000 0.823 31 G N 1.273 110.025 108.800 -0.081 0.000 2.189 31 G HA2 -0.328 3.631 3.960 -0.002 0.000 0.267 31 G HA3 -0.328 3.631 3.960 -0.002 0.000 0.267 31 G C 0.495 175.148 174.900 -0.412 0.000 0.975 31 G CA 0.151 45.105 45.100 -0.243 0.000 0.644 31 G HN 0.470 nan 8.290 nan 0.000 0.537 32 F N -0.168 119.766 119.950 -0.027 0.000 2.747 32 F HA 0.441 4.967 4.527 -0.002 0.000 0.305 32 F C 2.138 177.918 175.800 -0.034 0.000 1.065 32 F CA 1.140 59.130 58.000 -0.015 0.000 1.230 32 F CB 0.122 39.120 39.000 -0.003 0.000 1.027 32 F HN 0.765 nan 8.300 nan 0.000 0.607 33 G N 1.172 110.028 108.800 0.094 0.000 2.556 33 G HA2 -0.372 3.587 3.960 -0.002 0.000 0.283 33 G HA3 -0.372 3.587 3.960 -0.002 0.000 0.283 33 G C 0.643 175.470 174.900 -0.121 0.000 1.177 33 G CA 0.521 45.569 45.100 -0.086 0.000 0.978 33 G HN 0.135 nan 8.290 nan 0.000 0.554 34 F N 2.666 122.659 119.950 0.071 0.000 2.661 34 F HA 0.361 4.887 4.527 -0.001 0.000 0.298 34 F C 2.395 178.215 175.800 0.034 0.000 1.137 34 F CA 1.694 59.715 58.000 0.034 0.000 1.454 34 F CB -0.124 38.877 39.000 0.002 0.000 1.103 34 F HN 1.731 nan 8.300 nan 0.000 0.577 35 G N 1.625 110.564 108.800 0.231 0.000 2.198 35 G HA2 -0.274 3.686 3.960 -0.002 0.000 0.257 35 G HA3 -0.274 3.686 3.960 -0.002 0.000 0.257 35 G C 0.106 175.090 174.900 0.140 0.000 1.042 35 G CA 0.398 45.613 45.100 0.192 0.000 0.791 35 G HN 0.517 nan 8.290 nan 0.000 0.502 36 I N -3.499 117.160 120.570 0.149 0.000 3.042 36 I HA 0.940 5.109 4.170 -0.002 0.000 0.310 36 I C -0.073 176.103 176.117 0.098 0.000 1.117 36 I CA -1.342 60.018 61.300 0.101 0.000 1.003 36 I CB 2.314 40.355 38.000 0.070 0.000 1.228 36 I HN 0.562 nan 8.210 nan 0.000 0.443 37 A N 4.459 127.326 122.820 0.077 0.000 2.350 37 A HA 0.872 5.191 4.320 -0.002 0.000 0.324 37 A C -0.570 177.055 177.584 0.068 0.000 1.118 37 A CA -0.736 51.347 52.037 0.076 0.000 0.783 37 A CB 1.195 20.238 19.000 0.070 0.000 1.236 37 A HN 0.833 nan 8.150 nan 0.000 0.457 38 I N -0.699 119.921 120.570 0.083 0.000 2.530 38 I HA 0.824 4.993 4.170 -0.002 0.000 0.297 38 I C -0.186 176.052 176.117 0.202 0.000 1.011 38 I CA -0.340 61.016 61.300 0.094 0.000 1.107 38 I CB 2.249 40.268 38.000 0.032 0.000 1.285 38 I HN 0.369 nan 8.210 nan 0.000 0.436 39 S N 2.607 118.395 115.700 0.148 0.000 2.810 39 S HA 0.988 5.457 4.470 -0.002 0.000 0.315 39 S C 0.060 174.730 174.600 0.117 0.000 1.138 39 S CA -0.107 58.157 58.200 0.106 0.000 0.889 39 S CB 1.486 64.673 63.200 -0.023 0.000 1.236 39 S HN 1.508 nan 8.310 nan 0.000 0.548 40 G N -0.685 108.122 108.800 0.011 0.000 2.725 40 G HA2 0.409 4.368 3.960 -0.002 0.000 0.220 40 G HA3 0.409 4.368 3.960 -0.002 0.000 0.220 40 G C 0.088 175.057 174.900 0.115 0.000 1.357 40 G CA -0.335 44.785 45.100 0.034 0.000 0.866 40 G HN 2.152 nan 8.290 nan 0.000 0.548 41 G N -1.873 106.971 108.800 0.073 0.000 2.459 41 G HA2 0.473 4.432 3.960 -0.002 0.000 0.685 41 G HA3 0.473 4.432 3.960 -0.002 0.000 0.685 41 G C 0.652 175.572 174.900 0.034 0.000 1.303 41 G CA 0.629 45.776 45.100 0.080 0.000 0.907 41 G HN 2.128 nan 8.290 nan 0.000 0.632 42 R N -0.563 119.951 120.500 0.023 0.000 2.152 42 R HA -0.050 4.289 4.340 -0.002 0.000 0.232 42 R C 1.341 177.645 176.300 0.006 0.000 1.117 42 R CA 2.174 58.276 56.100 0.004 0.000 0.981 42 R CB -0.217 30.076 30.300 -0.013 0.000 0.870 42 R HN 0.539 nan 8.270 nan 0.000 0.451 43 D N -0.552 119.857 120.400 0.016 0.000 2.340 43 D HA -0.032 4.607 4.640 -0.002 0.000 0.217 43 D C -0.199 176.094 176.300 -0.011 0.000 1.081 43 D CA -0.135 53.872 54.000 0.011 0.000 0.842 43 D CB -0.034 40.781 40.800 0.026 0.000 0.934 43 D HN 0.255 nan 8.370 nan 0.000 0.511 44 N N 0.952 119.633 118.700 -0.032 0.000 2.651 44 N HA 0.171 4.910 4.740 -0.002 0.000 0.277 44 N C -2.911 172.520 175.510 -0.132 0.000 1.787 44 N CA -1.199 51.786 53.050 -0.109 0.000 0.818 44 N CB 1.087 39.480 38.487 -0.157 0.000 1.316 44 N HN -0.106 nan 8.380 nan 0.000 0.503 45 P HA 0.065 nan 4.420 nan 0.000 0.274 45 P C -0.361 176.857 177.300 -0.136 0.000 1.237 45 P CA -0.104 62.961 63.100 -0.058 0.000 0.793 45 P CB 0.646 32.348 31.700 0.003 0.000 0.977 46 H N 1.397 120.388 119.070 -0.131 0.000 2.928 46 H HA -0.012 4.557 4.556 0.022 0.000 0.338 46 H C 0.802 176.096 175.328 -0.056 0.000 1.047 46 H CA 0.326 56.293 56.048 -0.135 0.000 1.435 46 H CB 0.204 29.949 29.762 -0.029 0.000 1.428 46 H HN 0.253 nan 8.280 nan 0.000 0.590 47 F N 2.258 122.290 119.950 0.137 0.000 2.095 47 F HA -0.235 4.288 4.527 -0.007 0.000 0.298 47 F C 2.445 178.333 175.800 0.146 0.000 1.104 47 F CA 1.380 59.446 58.000 0.110 0.000 1.232 47 F CB -0.076 38.948 39.000 0.041 0.000 0.987 47 F HN 0.568 nan 8.300 nan 0.000 0.475 48 Q N -0.864 119.184 119.800 0.413 0.000 2.259 48 Q HA 0.009 4.348 4.340 -0.002 0.000 0.201 48 Q C 2.350 178.429 176.000 0.132 0.000 0.938 48 Q CA 1.391 57.326 55.803 0.221 0.000 0.872 48 Q CB -0.575 28.269 28.738 0.176 0.000 0.971 48 Q HN 0.476 nan 8.270 nan 0.000 0.494 49 S N -0.981 114.775 115.700 0.094 0.000 2.478 49 S HA 0.169 4.638 4.470 -0.002 0.000 0.222 49 S C 1.559 176.189 174.600 0.050 0.000 1.008 49 S CA 0.815 59.028 58.200 0.021 0.000 0.928 49 S CB 0.271 63.417 63.200 -0.090 0.000 0.781 49 S HN 0.445 nan 8.310 nan 0.000 0.518 50 G N 1.283 110.140 108.800 0.095 0.000 2.184 50 G HA2 -0.322 3.637 3.960 -0.002 0.000 0.264 50 G HA3 -0.322 3.637 3.960 -0.002 0.000 0.264 50 G C -0.148 174.786 174.900 0.057 0.000 0.975 50 G CA 0.339 45.486 45.100 0.078 0.000 0.642 50 G HN 0.766 nan 8.290 nan 0.000 0.536 51 E N 1.040 121.275 120.200 0.058 0.000 2.465 51 E HA 0.314 4.663 4.350 -0.002 0.000 0.260 51 E C 1.664 178.292 176.600 0.046 0.000 0.980 51 E CA 0.737 57.161 56.400 0.041 0.000 0.927 51 E CB 0.288 30.005 29.700 0.030 0.000 0.934 51 E HN 0.436 nan 8.360 nan 0.000 0.459 52 T N 0.119 114.683 114.554 0.017 0.000 3.069 52 T HA 0.123 4.472 4.350 -0.002 0.000 0.252 52 T C 0.523 175.227 174.700 0.007 0.000 1.053 52 T CA -0.446 61.660 62.100 0.010 0.000 0.964 52 T CB 0.326 69.194 68.868 -0.000 0.000 1.005 52 T HN 0.184 nan 8.240 nan 0.000 0.532 53 S N 2.369 118.067 115.700 -0.004 0.000 2.558 53 S HA 0.229 4.698 4.470 -0.002 0.000 0.287 53 S C 0.503 175.110 174.600 0.013 0.000 1.321 53 S CA -0.458 57.730 58.200 -0.020 0.000 1.048 53 S CB 0.075 63.240 63.200 -0.057 0.000 0.844 53 S HN 0.318 nan 8.310 nan 0.000 0.512 54 I N 3.033 123.608 120.570 0.009 0.000 2.496 54 I HA 0.214 4.383 4.170 -0.002 0.000 0.285 54 I C 0.095 176.225 176.117 0.022 0.000 1.080 54 I CA 0.172 61.489 61.300 0.030 0.000 1.404 54 I CB 0.167 38.176 38.000 0.015 0.000 1.403 54 I HN 0.247 nan 8.210 nan 0.000 0.539 55 V N 6.606 126.547 119.914 0.045 0.000 2.709 55 V HA 0.374 4.493 4.120 -0.002 0.000 0.308 55 V C 0.108 176.233 176.094 0.052 0.000 1.062 55 V CA -0.815 61.518 62.300 0.055 0.000 0.901 55 V CB 2.718 34.592 31.823 0.085 0.000 1.003 55 V HN 0.334 nan 8.190 nan 0.000 0.425 56 I N 3.906 124.504 120.570 0.048 0.000 2.406 56 I HA 0.118 4.287 4.170 -0.002 0.000 0.293 56 I C 1.431 177.581 176.117 0.055 0.000 1.101 56 I CA 0.629 61.955 61.300 0.043 0.000 1.334 56 I CB 0.813 38.833 38.000 0.033 0.000 1.421 56 I HN 0.876 nan 8.210 nan 0.000 0.513 57 S N 2.996 118.728 115.700 0.053 0.000 2.535 57 S HA 0.152 4.621 4.470 -0.002 0.000 0.214 57 S C 0.364 174.994 174.600 0.051 0.000 0.980 57 S CA -0.244 57.987 58.200 0.051 0.000 0.907 57 S CB 0.418 63.638 63.200 0.034 0.000 0.790 57 S HN 0.666 nan 8.310 nan 0.000 0.510 58 D N -0.242 120.189 120.400 0.053 0.000 2.717 58 D HA 0.507 5.146 4.640 -0.002 0.000 0.223 58 D C -1.879 174.454 176.300 0.055 0.000 1.240 58 D CA -0.416 53.617 54.000 0.055 0.000 0.801 58 D CB 2.374 43.209 40.800 0.059 0.000 1.556 58 D HN -0.029 nan 8.370 nan 0.000 0.462 59 V N 3.012 122.957 119.914 0.052 0.000 2.525 59 V HA 0.390 4.509 4.120 -0.002 0.000 0.299 59 V C 0.038 176.164 176.094 0.053 0.000 1.034 59 V CA -0.766 61.560 62.300 0.044 0.000 0.863 59 V CB 1.598 33.434 31.823 0.022 0.000 0.999 59 V HN 0.481 nan 8.190 nan 0.000 0.423 60 L N 4.386 125.652 121.223 0.072 0.000 2.360 60 L HA 0.333 4.672 4.340 -0.002 0.000 0.276 60 L C 0.826 177.731 176.870 0.058 0.000 1.121 60 L CA -0.094 54.817 54.840 0.118 0.000 0.845 60 L CB 0.532 42.751 42.059 0.267 0.000 1.143 60 L HN 0.626 nan 8.230 nan 0.000 0.452 61 K N 2.777 123.227 120.400 0.083 0.000 2.472 61 K HA 0.069 4.388 4.320 -0.002 0.000 0.280 61 K C 1.051 177.685 176.600 0.056 0.000 1.028 61 K CA 0.969 57.288 56.287 0.053 0.000 1.045 61 K CB 0.285 32.827 32.500 0.070 0.000 0.902 61 K HN 0.856 nan 8.250 nan 0.000 0.478 62 G N 2.529 111.301 108.800 -0.048 0.000 2.205 62 G HA2 -0.247 3.712 3.960 -0.002 0.000 0.261 62 G HA3 -0.247 3.712 3.960 -0.002 0.000 0.261 62 G C 0.394 174.989 174.900 -0.508 0.000 0.980 62 G CA 0.066 45.111 45.100 -0.091 0.000 0.632 62 G HN 0.956 nan 8.290 nan 0.000 0.533 63 G N 0.113 108.448 108.800 -0.775 0.000 2.562 63 G HA2 0.611 4.570 3.960 -0.002 0.000 0.275 63 G HA3 0.611 4.570 3.960 -0.002 0.000 0.275 63 G C -0.409 174.158 174.900 -0.556 0.000 1.196 63 G CA -0.218 44.109 45.100 -1.289 0.000 0.908 63 G HN 0.125 nan 8.290 nan 0.000 0.524 64 P HA 0.027 nan 4.420 nan 0.000 0.233 64 P C 1.137 178.399 177.300 -0.062 0.000 1.167 64 P CA 1.071 64.083 63.100 -0.146 0.000 0.770 64 P CB 0.446 32.121 31.700 -0.041 0.000 0.837 65 A N -0.408 122.372 122.820 -0.066 0.000 2.267 65 A HA 0.050 4.369 4.320 -0.002 0.000 0.213 65 A C 1.137 178.695 177.584 -0.045 0.000 1.192 65 A CA -0.168 51.850 52.037 -0.031 0.000 0.851 65 A CB -0.665 18.335 19.000 -0.000 0.000 0.881 65 A HN 0.148 nan 8.150 nan 0.000 0.494 66 E N -0.142 120.016 120.200 -0.071 0.000 2.376 66 E HA 0.337 4.686 4.350 -0.002 0.000 0.266 66 E C 1.169 177.744 176.600 -0.042 0.000 1.009 66 E CA 0.610 56.977 56.400 -0.054 0.000 0.902 66 E CB 0.084 29.743 29.700 -0.068 0.000 0.972 66 E HN 0.637 nan 8.360 nan 0.000 0.439 67 G N 3.607 112.387 108.800 -0.033 0.000 2.179 67 G HA2 -0.274 3.685 3.960 -0.002 0.000 0.260 67 G HA3 -0.274 3.685 3.960 -0.002 0.000 0.260 67 G C 0.771 175.648 174.900 -0.038 0.000 0.977 67 G CA 0.571 45.652 45.100 -0.032 0.000 0.641 67 G HN 0.562 nan 8.290 nan 0.000 0.533 68 Q N -0.869 118.906 119.800 -0.041 0.000 2.514 68 Q HA 0.423 4.762 4.340 -0.002 0.000 0.208 68 Q C 1.590 177.552 176.000 -0.064 0.000 0.938 68 Q CA 0.616 56.391 55.803 -0.047 0.000 0.892 68 Q CB 0.234 28.949 28.738 -0.038 0.000 1.050 68 Q HN 0.561 nan 8.270 nan 0.000 0.595 69 L N 1.279 122.473 121.223 -0.049 0.000 2.334 69 L HA 0.418 4.758 4.340 -0.002 0.000 0.270 69 L C -0.246 176.605 176.870 -0.031 0.000 1.018 69 L CA -0.517 54.297 54.840 -0.043 0.000 0.811 69 L CB 1.594 43.636 42.059 -0.029 0.000 1.271 69 L HN 0.016 nan 8.230 nan 0.000 0.443 70 Q N 0.534 120.322 119.800 -0.020 0.000 2.397 70 Q HA 0.268 4.607 4.340 -0.002 0.000 0.275 70 Q C -1.096 174.918 176.000 0.024 0.000 1.090 70 Q CA -0.806 54.995 55.803 -0.003 0.000 0.809 70 Q CB 2.987 31.716 28.738 -0.016 0.000 1.362 70 Q HN 0.464 nan 8.270 nan 0.000 0.431 71 E N 1.839 122.059 120.200 0.034 0.000 2.502 71 E HA -0.174 4.176 4.350 -0.002 0.000 0.261 71 E C -0.304 176.335 176.600 0.065 0.000 0.974 71 E CA 0.596 57.027 56.400 0.051 0.000 0.936 71 E CB 0.212 29.944 29.700 0.053 0.000 0.926 71 E HN 0.617 nan 8.360 nan 0.000 0.459 72 N N 1.919 120.671 118.700 0.085 0.000 2.984 72 N HA -0.158 4.581 4.740 -0.002 0.000 0.227 72 N C -1.218 174.388 175.510 0.159 0.000 0.903 72 N CA 1.055 54.178 53.050 0.122 0.000 0.995 72 N CB -1.158 37.397 38.487 0.113 0.000 1.065 72 N HN 0.537 nan 8.380 nan 0.000 0.585 73 D N 1.353 121.825 120.400 0.121 0.000 2.455 73 D HA 0.100 4.739 4.640 -0.002 0.000 0.241 73 D C 0.857 177.224 176.300 0.111 0.000 1.138 73 D CA 0.460 54.542 54.000 0.137 0.000 0.877 73 D CB 0.513 41.360 40.800 0.077 0.000 1.187 73 D HN 0.007 nan 8.370 nan 0.000 0.451 74 R N 0.927 121.486 120.500 0.098 0.000 2.297 74 R HA 0.357 4.696 4.340 -0.002 0.000 0.308 74 R C -0.757 175.518 176.300 -0.042 0.000 1.029 74 R CA -0.630 55.455 56.100 -0.025 0.000 0.929 74 R CB 1.013 31.175 30.300 -0.230 0.000 1.046 74 R HN 0.122 nan 8.270 nan 0.000 0.461 75 V N 3.800 123.691 119.914 -0.039 0.000 2.432 75 V HA 0.278 4.397 4.120 -0.002 0.000 0.271 75 V C 0.936 176.995 176.094 -0.058 0.000 1.046 75 V CA 0.116 62.391 62.300 -0.042 0.000 0.945 75 V CB 1.016 32.817 31.823 -0.038 0.000 0.992 75 V HN 0.966 nan 8.190 nan 0.000 0.471 76 A N 5.694 128.479 122.820 -0.060 0.000 1.924 76 A HA 0.444 4.763 4.320 -0.002 0.000 0.211 76 A C 0.764 178.322 177.584 -0.043 0.000 1.198 76 A CA 0.674 52.672 52.037 -0.064 0.000 0.657 76 A CB 0.248 19.205 19.000 -0.072 0.000 0.852 76 A HN 0.658 nan 8.150 nan 0.000 0.454 77 M N -0.297 119.278 119.600 -0.041 0.000 2.470 77 M HA 0.469 4.948 4.480 -0.002 0.000 0.285 77 M C -1.897 174.369 176.300 -0.057 0.000 1.213 77 M CA -0.446 54.832 55.300 -0.035 0.000 0.901 77 M CB 2.466 35.047 32.600 -0.032 0.000 1.718 77 M HN -0.171 nan 8.290 nan 0.000 0.469 78 V N 2.697 122.573 119.914 -0.063 0.000 2.443 78 V HA 0.334 4.453 4.120 -0.002 0.000 0.293 78 V C 0.035 176.076 176.094 -0.089 0.000 1.021 78 V CA -0.686 61.553 62.300 -0.103 0.000 0.848 78 V CB 1.602 33.342 31.823 -0.139 0.000 0.998 78 V HN 1.008 nan 8.190 nan 0.000 0.424 79 N N 4.065 122.713 118.700 -0.086 0.000 2.716 79 N HA -0.221 4.518 4.740 -0.002 0.000 0.250 79 N C 1.201 176.687 175.510 -0.040 0.000 1.033 79 N CA 1.534 54.546 53.050 -0.062 0.000 0.727 79 N CB -0.932 37.515 38.487 -0.066 0.000 0.950 79 N HN 1.565 nan 8.380 nan 0.000 0.541 80 G N -2.891 105.888 108.800 -0.033 0.000 2.162 80 G HA2 -0.316 3.643 3.960 -0.002 0.000 0.260 80 G HA3 -0.316 3.643 3.960 -0.002 0.000 0.260 80 G C -0.002 174.896 174.900 -0.004 0.000 0.976 80 G CA 0.377 45.467 45.100 -0.017 0.000 0.655 80 G HN 0.486 nan 8.290 nan 0.000 0.533 81 V N 1.112 121.025 119.914 -0.002 0.000 2.398 81 V HA 0.680 4.799 4.120 -0.002 0.000 0.286 81 V C 0.923 177.049 176.094 0.055 0.000 1.026 81 V CA 0.008 62.332 62.300 0.041 0.000 0.868 81 V CB 1.650 33.500 31.823 0.045 0.000 0.982 81 V HN 0.552 nan 8.190 nan 0.000 0.443 82 S N 5.258 120.998 115.700 0.067 0.000 2.549 82 S HA 0.226 4.695 4.470 -0.002 0.000 0.283 82 S C 0.757 175.409 174.600 0.085 0.000 1.320 82 S CA -0.406 57.819 58.200 0.043 0.000 1.058 82 S CB 0.352 63.558 63.200 0.011 0.000 0.882 82 S HN 0.618 nan 8.310 nan 0.000 0.498 83 M N 2.815 122.440 119.600 0.042 0.000 2.419 83 M HA 0.213 4.692 4.480 -0.002 0.000 0.252 83 M C 0.011 176.315 176.300 0.006 0.000 1.143 83 M CA -0.150 55.181 55.300 0.052 0.000 0.985 83 M CB -1.080 31.532 32.600 0.020 0.000 1.489 83 M HN 0.617 nan 8.290 nan 0.000 0.484 84 D N 1.918 122.306 120.400 -0.020 0.000 2.383 84 D HA 0.047 4.686 4.640 -0.002 0.000 0.252 84 D C 0.481 176.753 176.300 -0.048 0.000 1.166 84 D CA 0.579 54.553 54.000 -0.044 0.000 0.879 84 D CB 0.401 41.168 40.800 -0.055 0.000 1.164 84 D HN 0.195 nan 8.370 nan 0.000 0.462 85 N N 2.245 120.918 118.700 -0.045 0.000 2.696 85 N HA -0.187 4.552 4.740 -0.002 0.000 0.256 85 N C -1.181 174.281 175.510 -0.078 0.000 1.031 85 N CA 1.080 54.099 53.050 -0.052 0.000 0.730 85 N CB -0.881 37.571 38.487 -0.058 0.000 0.894 85 N HN 0.259 nan 8.380 nan 0.000 0.544 86 V N -2.013 117.869 119.914 -0.052 0.000 2.960 86 V HA 0.720 4.839 4.120 -0.002 0.000 0.315 86 V C 0.484 176.578 176.094 -0.001 0.000 1.087 86 V CA -1.142 61.109 62.300 -0.082 0.000 0.982 86 V CB 2.040 33.860 31.823 -0.006 0.000 1.039 86 V HN 0.153 nan 8.190 nan 0.000 0.437 87 E N 1.061 121.263 120.200 0.003 0.000 2.398 87 E HA 0.041 4.390 4.350 -0.002 0.000 0.263 87 E C 0.696 177.387 176.600 0.152 0.000 1.046 87 E CA 0.358 56.807 56.400 0.081 0.000 0.908 87 E CB 0.833 30.580 29.700 0.079 0.000 0.963 87 E HN 1.014 nan 8.360 nan 0.000 0.431 88 H N 2.801 121.903 119.070 0.053 0.000 2.353 88 H HA -0.166 4.388 4.556 -0.003 0.000 0.298 88 H C 1.759 177.127 175.328 0.068 0.000 1.103 88 H CA 2.516 58.592 56.048 0.047 0.000 1.293 88 H CB 0.132 29.904 29.762 0.015 0.000 1.372 88 H HN 0.587 nan 8.280 nan 0.000 0.501 89 A N -0.387 122.494 122.820 0.102 0.000 2.019 89 A HA -0.130 4.189 4.320 -0.002 0.000 0.219 89 A C 2.284 179.891 177.584 0.039 0.000 1.164 89 A CA 1.302 53.367 52.037 0.047 0.000 0.644 89 A CB -1.114 17.942 19.000 0.095 0.000 0.805 89 A HN 0.599 nan 8.150 nan 0.000 0.449 90 F N 0.733 120.650 119.950 -0.054 0.000 2.206 90 F HA 0.044 4.570 4.527 -0.003 0.000 0.298 90 F C 2.439 178.191 175.800 -0.080 0.000 1.090 90 F CA 1.042 59.011 58.000 -0.051 0.000 1.323 90 F CB -0.263 38.717 39.000 -0.034 0.000 1.028 90 F HN 0.239 nan 8.300 nan 0.000 0.492 91 A N -0.179 122.641 122.820 -0.002 0.000 1.898 91 A HA -0.100 4.219 4.320 -0.002 0.000 0.216 91 A C 2.273 179.729 177.584 -0.215 0.000 1.181 91 A CA 1.816 53.777 52.037 -0.127 0.000 0.620 91 A CB -1.345 17.599 19.000 -0.093 0.000 0.819 91 A HN 0.246 nan 8.150 nan 0.000 0.442 92 V N 0.119 119.886 119.914 -0.244 0.000 2.332 92 V HA -0.299 3.820 4.120 -0.002 0.000 0.248 92 V C 2.776 178.785 176.094 -0.142 0.000 1.055 92 V CA 2.420 64.606 62.300 -0.190 0.000 1.038 92 V CB -0.773 30.942 31.823 -0.181 0.000 0.651 92 V HN 0.732 nan 8.190 nan 0.000 0.450 93 Q N -0.123 119.575 119.800 -0.170 0.000 2.124 93 Q HA -0.210 4.129 4.340 -0.002 0.000 0.202 93 Q C 2.205 178.075 176.000 -0.216 0.000 0.977 93 Q CA 1.656 57.357 55.803 -0.170 0.000 0.850 93 Q CB -0.335 28.298 28.738 -0.176 0.000 0.901 93 Q HN 0.588 nan 8.270 nan 0.000 0.429 94 Q N -0.162 119.443 119.800 -0.324 0.000 2.124 94 Q HA -0.087 4.252 4.340 -0.002 0.000 0.202 94 Q C 2.194 178.094 176.000 -0.166 0.000 0.977 94 Q CA 1.262 56.893 55.803 -0.288 0.000 0.850 94 Q CB -0.286 28.253 28.738 -0.332 0.000 0.901 94 Q HN 0.443 nan 8.270 nan 0.000 0.429 95 L N -0.022 121.120 121.223 -0.136 0.000 2.095 95 L HA -0.045 4.295 4.340 -0.002 0.000 0.204 95 L C 2.685 179.611 176.870 0.092 0.000 1.080 95 L CA 0.756 55.561 54.840 -0.058 0.000 0.759 95 L CB -0.401 41.612 42.059 -0.077 0.000 0.914 95 L HN 0.143 nan 8.230 nan 0.000 0.439 96 R N 1.616 122.137 120.500 0.035 0.000 2.103 96 R HA -0.232 4.107 4.340 -0.002 0.000 0.242 96 R C 2.112 178.436 176.300 0.039 0.000 1.142 96 R CA 2.121 58.248 56.100 0.044 0.000 0.960 96 R CB -0.127 30.173 30.300 -0.001 0.000 0.858 96 R HN 0.435 nan 8.270 nan 0.000 0.439 97 K N -0.270 120.131 120.400 0.002 0.000 2.459 97 K HA 0.123 4.442 4.320 -0.002 0.000 0.193 97 K C 0.019 176.635 176.600 0.026 0.000 1.030 97 K CA 0.192 56.478 56.287 -0.002 0.000 1.026 97 K CB 0.362 32.838 32.500 -0.039 0.000 0.809 97 K HN -0.096 nan 8.250 nan 0.000 0.504 98 S N 1.223 116.964 115.700 0.069 0.000 2.572 98 S HA 0.239 4.708 4.470 -0.002 0.000 0.279 98 S C 0.844 175.528 174.600 0.140 0.000 1.341 98 S CA -0.484 57.783 58.200 0.112 0.000 1.043 98 S CB 1.372 64.682 63.200 0.185 0.000 0.887 98 S HN 0.488 nan 8.310 nan 0.000 0.516 99 G N 1.799 110.668 108.800 0.115 0.000 3.022 99 G HA2 0.082 4.042 3.960 -0.002 0.000 0.157 99 G HA3 0.082 4.042 3.960 -0.002 0.000 0.157 99 G C 0.957 175.926 174.900 0.115 0.000 1.691 99 G CA -0.142 45.011 45.100 0.088 0.000 1.079 99 G HN 0.730 nan 8.290 nan 0.000 0.549 100 K N -0.249 120.209 120.400 0.097 0.000 2.147 100 K HA -0.021 4.298 4.320 -0.002 0.000 0.205 100 K C 0.019 176.769 176.600 0.250 0.000 1.049 100 K CA 1.006 57.361 56.287 0.113 0.000 0.936 100 K CB -0.216 32.339 32.500 0.092 0.000 0.722 100 K HN 0.173 nan 8.250 nan 0.000 0.446 101 N N 0.440 119.298 118.700 0.264 0.000 2.272 101 N HA 0.457 5.196 4.740 -0.002 0.000 0.305 101 N C -1.621 173.982 175.510 0.156 0.000 1.103 101 N CA -0.612 52.588 53.050 0.250 0.000 0.791 101 N CB 2.084 40.688 38.487 0.196 0.000 1.356 101 N HN 0.293 nan 8.380 nan 0.000 0.486 102 A N 0.906 123.718 122.820 -0.013 0.000 2.375 102 A HA 0.394 4.713 4.320 -0.002 0.000 0.295 102 A C -0.451 177.007 177.584 -0.210 0.000 1.066 102 A CA -0.750 51.164 52.037 -0.206 0.000 0.722 102 A CB 0.873 19.495 19.000 -0.631 0.000 1.206 102 A HN 0.542 nan 8.150 nan 0.000 0.435 103 K N 3.163 123.480 120.400 -0.138 0.000 2.276 103 K HA 0.611 4.931 4.320 -0.002 0.000 0.285 103 K C -1.154 175.370 176.600 -0.126 0.000 1.062 103 K CA -0.051 56.169 56.287 -0.111 0.000 0.918 103 K CB 0.312 32.773 32.500 -0.064 0.000 1.055 103 K HN 0.667 nan 8.250 nan 0.000 0.477 104 I N 3.209 123.707 120.570 -0.120 0.000 2.498 104 I HA 0.190 4.360 4.170 -0.002 0.000 0.290 104 I C -0.559 175.522 176.117 -0.061 0.000 1.032 104 I CA -0.846 60.387 61.300 -0.111 0.000 1.073 104 I CB 2.426 40.338 38.000 -0.147 0.000 1.251 104 I HN 0.519 nan 8.210 nan 0.000 0.426 105 T N 6.722 121.248 114.554 -0.047 0.000 2.779 105 T HA 0.674 5.023 4.350 -0.002 0.000 0.280 105 T C -0.339 174.353 174.700 -0.013 0.000 0.987 105 T CA -0.349 61.739 62.100 -0.020 0.000 0.966 105 T CB 1.143 69.996 68.868 -0.025 0.000 0.933 105 T HN 0.449 nan 8.240 nan 0.000 0.442 106 I N 0.115 120.700 120.570 0.025 0.000 2.957 106 I HA 0.786 4.955 4.170 -0.002 0.000 0.310 106 I C -0.628 175.536 176.117 0.078 0.000 1.063 106 I CA -1.355 59.969 61.300 0.039 0.000 1.033 106 I CB 1.741 39.775 38.000 0.056 0.000 1.230 106 I HN 0.361 nan 8.210 nan 0.000 0.447 107 R N 1.966 122.511 120.500 0.074 0.000 2.534 107 R HA 0.677 5.016 4.340 -0.002 0.000 0.301 107 R C -0.887 175.654 176.300 0.401 0.000 0.961 107 R CA -0.859 55.342 56.100 0.168 0.000 0.871 107 R CB 2.232 32.495 30.300 -0.061 0.000 1.170 107 R HN 0.661 nan 8.270 nan 0.000 0.446 108 R N 2.182 122.979 120.500 0.494 0.000 2.534 108 R HA 0.273 4.613 4.340 -0.002 0.000 0.301 108 R C -0.824 175.628 176.300 0.254 0.000 0.961 108 R CA -0.747 55.586 56.100 0.388 0.000 0.871 108 R CB 1.351 31.810 30.300 0.265 0.000 1.170 108 R HN 0.430 nan 8.270 nan 0.000 0.446 109 K N 3.047 123.408 120.400 -0.066 0.000 2.451 109 K HA -0.013 4.306 4.320 -0.002 0.000 0.280 109 K C -0.138 176.327 176.600 -0.225 0.000 1.020 109 K CA 0.311 56.310 56.287 -0.480 0.000 1.008 109 K CB 0.740 32.870 32.500 -0.616 0.000 0.917 109 K HN 0.393 nan 8.250 nan 0.000 0.478 110 K N 1.933 122.197 120.400 -0.227 0.000 2.382 110 K HA 0.077 4.396 4.320 -0.002 0.000 0.275 110 K C 0.651 177.169 176.600 -0.136 0.000 1.009 110 K CA 0.895 57.111 56.287 -0.118 0.000 0.970 110 K CB 0.390 32.831 32.500 -0.098 0.000 0.934 110 K HN 0.762 nan 8.250 nan 0.000 0.479 111 G N 2.154 110.899 108.800 -0.092 0.000 2.509 111 G HA2 0.087 4.046 3.960 -0.002 0.000 0.256 111 G HA3 0.087 4.046 3.960 -0.002 0.000 0.256 111 G C 0.263 175.083 174.900 -0.133 0.000 1.152 111 G CA -0.326 44.710 45.100 -0.106 0.000 0.951 111 G HN 1.632 nan 8.290 nan 0.000 0.559 112 G N -1.920 106.764 108.800 -0.193 0.000 2.570 112 G HA2 0.539 4.498 3.960 -0.002 0.000 0.686 112 G HA3 0.539 4.498 3.960 -0.002 0.000 0.686 112 G C 0.961 175.672 174.900 -0.315 0.000 1.257 112 G CA 0.827 45.775 45.100 -0.253 0.000 0.846 112 G HN 3.236 nan 8.290 nan 0.000 0.627 113 G N -0.838 107.651 108.800 -0.517 0.000 2.741 113 G HA2 0.177 4.136 3.960 -0.002 0.000 0.222 113 G HA3 0.177 4.136 3.960 -0.002 0.000 0.222 113 G C 0.012 174.550 174.900 -0.603 0.000 1.364 113 G CA 0.392 45.211 45.100 -0.470 0.000 0.866 113 G HN 1.780 nan 8.290 nan 0.000 0.555 114 W N -1.213 120.083 121.300 -0.007 0.000 3.029 114 W HA 0.509 5.172 4.660 0.004 0.000 0.339 114 W C 1.042 177.561 176.519 -0.000 0.000 1.198 114 W CA -0.794 56.546 57.345 -0.007 0.000 1.148 114 W CB 1.806 31.259 29.460 -0.011 0.000 1.451 114 W HN 0.855 nan 8.180 nan 0.000 0.564 115 R N 0.543 121.185 120.500 0.237 0.000 2.081 115 R HA -0.038 4.301 4.340 -0.002 0.000 0.235 115 R C 0.322 176.701 176.300 0.132 0.000 1.131 115 R CA 1.322 57.506 56.100 0.140 0.000 0.960 115 R CB 0.205 30.563 30.300 0.097 0.000 0.856 115 R HN 0.369 nan 8.270 nan 0.000 0.436 116 R N -0.394 120.189 120.500 0.138 0.000 2.621 116 R HA 0.340 4.679 4.340 -0.002 0.000 0.292 116 R C -1.348 174.960 176.300 0.014 0.000 0.969 116 R CA -0.491 55.649 56.100 0.067 0.000 0.887 116 R CB 2.518 32.835 30.300 0.029 0.000 1.180 116 R HN -0.038 nan 8.270 nan 0.000 0.450 117 T N 1.287 115.845 114.554 0.006 0.000 2.991 117 T HA 0.341 4.690 4.350 -0.002 0.000 0.303 117 T C -0.913 173.774 174.700 -0.022 0.000 1.015 117 T CA -0.543 61.516 62.100 -0.067 0.000 1.007 117 T CB 2.022 70.890 68.868 -0.000 0.000 1.034 117 T HN 0.404 nan 8.240 nan 0.000 0.446 118 T N 3.144 117.633 114.554 -0.109 0.000 2.812 118 T HA 0.506 4.855 4.350 -0.002 0.000 0.282 118 T C -1.103 173.530 174.700 -0.113 0.000 0.990 118 T CA -0.497 61.581 62.100 -0.036 0.000 0.960 118 T CB 0.527 69.365 68.868 -0.050 0.000 0.948 118 T HN 0.385 nan 8.240 nan 0.000 0.438 119 Y N 3.941 124.218 120.300 -0.038 0.000 2.320 119 Y HA 0.606 5.156 4.550 -0.000 0.000 0.334 119 Y C 0.095 175.979 175.900 -0.027 0.000 1.055 119 Y CA -0.863 57.218 58.100 -0.031 0.000 1.143 119 Y CB 0.737 39.185 38.460 -0.019 0.000 1.193 119 Y HN 0.504 nan 8.280 nan 0.000 0.477 120 L N 0.000 121.263 121.223 0.066 0.000 2.949 120 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 120 L CA 0.000 54.863 54.840 0.039 0.000 0.813 120 L CB 0.000 42.060 42.059 0.001 0.000 0.961 120 L HN 0.000 nan 8.230 nan 0.000 0.502