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 3ccs_1_3 DATA FIRST_RESID 1 DATA SEQUENCE MQMPRRFNTY CPHCNEHQEH EVEKVRSGRQ TGMKWIDRQR ERNSGIGNDG DATA SEQUENCE KFSKVPGGDK PTKKTDLKYR CGECGKAHLR EGWRAGRLEF QE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.220 176.300 -0.134 0.000 1.140 1 M CA 0.000 55.244 55.300 -0.094 0.000 0.988 1 M CB 0.000 32.570 32.600 -0.050 0.000 1.302 2 Q N 4.612 124.364 119.800 -0.080 0.000 2.281 2 Q HA 0.476 4.816 4.340 -0.000 0.000 0.267 2 Q C -0.968 174.998 176.000 -0.057 0.000 1.053 2 Q CA 0.745 56.503 55.803 -0.074 0.000 0.905 2 Q CB 0.891 29.612 28.738 -0.029 0.000 1.195 2 Q HN 0.781 nan 8.270 nan 0.000 0.398 3 M N 5.145 124.696 119.600 -0.082 0.000 2.093 3 M HA 0.278 4.758 4.480 -0.000 0.000 0.297 3 M C -2.362 174.001 176.300 0.104 0.000 0.938 3 M CA -2.011 53.283 55.300 -0.010 0.000 0.920 3 M CB 2.423 35.011 32.600 -0.020 0.000 1.517 3 M HN 0.109 nan 8.290 nan 0.000 0.427 4 P HA -0.054 nan 4.420 nan 0.000 0.257 4 P C 0.116 177.527 177.300 0.184 0.000 1.189 4 P CA 0.388 63.543 63.100 0.092 0.000 0.780 4 P CB 0.518 32.250 31.700 0.054 0.000 0.772 5 R N 5.033 125.666 120.500 0.222 0.000 2.120 5 R HA -0.082 4.258 4.340 -0.000 0.000 0.234 5 R C 0.656 177.100 176.300 0.240 0.000 1.123 5 R CA 1.378 57.585 56.100 0.177 0.000 0.975 5 R CB 0.113 30.465 30.300 0.087 0.000 0.866 5 R HN 0.418 nan 8.270 nan 0.000 0.446 6 R N 0.428 121.083 120.500 0.257 0.000 2.415 6 R HA 0.258 4.598 4.340 -0.000 0.000 0.292 6 R C -1.283 175.213 176.300 0.325 0.000 1.295 6 R CA -0.496 55.751 56.100 0.245 0.000 1.137 6 R CB 0.897 31.277 30.300 0.133 0.000 1.135 6 R HN 0.144 nan 8.270 nan 0.000 0.560 7 F N -1.131 118.870 119.950 0.085 0.000 2.629 7 F HA 0.550 5.077 4.527 -0.000 0.000 0.316 7 F C -0.761 175.057 175.800 0.030 0.000 1.081 7 F CA -1.429 56.615 58.000 0.074 0.000 0.954 7 F CB 1.587 40.649 39.000 0.104 0.000 1.337 7 F HN -0.014 nan 8.300 nan 0.000 0.474 8 N N 1.466 120.069 118.700 -0.162 0.000 2.434 8 N HA 0.399 5.139 4.740 -0.000 0.000 0.272 8 N C -1.114 174.084 175.510 -0.520 0.000 1.040 8 N CA 0.122 52.968 53.050 -0.341 0.000 0.956 8 N CB 1.730 40.202 38.487 -0.026 0.000 1.108 8 N HN 0.813 nan 8.380 nan 0.000 0.481 9 T N 1.522 115.531 114.554 -0.910 0.000 2.932 9 T HA 0.145 4.495 4.350 -0.000 0.000 0.318 9 T C -1.206 172.993 174.700 -0.836 0.000 1.265 9 T CA -0.600 61.057 62.100 -0.739 0.000 1.036 9 T CB 0.469 69.100 68.868 -0.394 0.000 1.209 9 T HN 0.320 nan 8.240 nan 0.000 0.484 10 Y N 3.331 123.305 120.300 -0.544 0.000 2.712 10 Y HA 0.440 4.990 4.550 -0.000 0.000 0.333 10 Y C 0.100 175.823 175.900 -0.296 0.000 1.225 10 Y CA -0.312 57.622 58.100 -0.277 0.000 1.499 10 Y CB 0.171 38.639 38.460 0.014 0.000 1.288 10 Y HN 0.753 nan 8.280 nan 0.000 0.575 11 C N 10.467 129.119 119.300 -1.080 0.000 2.364 11 C HA 0.448 4.908 4.460 -0.000 0.000 0.324 11 C C -1.326 173.026 174.990 -1.063 0.000 1.234 11 C CA -1.973 56.478 59.018 -0.946 0.000 1.417 11 C CB 0.812 28.199 27.740 -0.588 0.000 2.101 11 C HN 0.843 nan 8.230 nan 0.000 0.466 12 P HA -0.082 nan 4.420 nan 0.000 0.225 12 P C 0.792 178.091 177.300 -0.001 0.000 1.156 12 P CA 1.403 64.312 63.100 -0.319 0.000 0.787 12 P CB 0.019 31.695 31.700 -0.039 0.000 0.802 13 H N -1.397 117.552 119.070 -0.203 0.000 2.521 13 H HA 0.010 4.565 4.556 -0.000 0.000 0.286 13 H C 1.847 177.120 175.328 -0.092 0.000 1.034 13 H CA 0.091 56.074 56.048 -0.108 0.000 1.278 13 H CB -0.975 28.738 29.762 -0.081 0.000 1.386 13 H HN 0.247 nan 8.280 nan 0.000 0.567 14 C N -0.282 119.010 119.300 -0.012 0.000 3.757 14 C HA 0.224 4.684 4.460 -0.000 0.000 0.358 14 C C 0.472 175.451 174.990 -0.018 0.000 1.484 14 C CA -0.033 58.971 59.018 -0.023 0.000 1.862 14 C CB -0.594 27.117 27.740 -0.048 0.000 2.654 14 C HN 0.685 nan 8.230 nan 0.000 0.699 15 N N 2.104 120.782 118.700 -0.038 0.000 2.726 15 N HA -0.140 4.600 4.740 -0.000 0.000 0.253 15 N C -0.488 175.104 175.510 0.138 0.000 1.059 15 N CA 1.818 54.915 53.050 0.079 0.000 0.701 15 N CB -0.957 37.587 38.487 0.095 0.000 0.899 15 N HN 0.910 nan 8.380 nan 0.000 0.548 16 E N -1.180 119.095 120.200 0.125 0.000 2.368 16 E HA 0.105 4.455 4.350 -0.000 0.000 0.267 16 E C -1.484 175.212 176.600 0.159 0.000 1.216 16 E CA -0.807 55.696 56.400 0.172 0.000 0.891 16 E CB 0.406 30.149 29.700 0.070 0.000 1.524 16 E HN 0.209 nan 8.360 nan 0.000 0.445 17 H N 0.517 119.602 119.070 0.025 0.000 2.787 17 H HA 0.364 4.920 4.556 -0.000 0.000 0.275 17 H C -0.956 174.290 175.328 -0.137 0.000 1.183 17 H CA 0.304 56.327 56.048 -0.041 0.000 1.290 17 H CB 0.609 30.364 29.762 -0.011 0.000 1.438 17 H HN 0.226 nan 8.280 nan 0.000 0.487 18 Q N 2.275 121.848 119.800 -0.379 0.000 2.413 18 Q HA 0.189 4.529 4.340 -0.000 0.000 0.276 18 Q C -0.617 175.058 176.000 -0.542 0.000 1.099 18 Q CA -1.132 54.457 55.803 -0.357 0.000 0.814 18 Q CB 2.636 31.214 28.738 -0.267 0.000 1.379 18 Q HN 0.625 nan 8.270 nan 0.000 0.436 19 E N 1.354 121.345 120.200 -0.349 0.000 2.480 19 E HA -0.055 4.295 4.350 -0.000 0.000 0.258 19 E C -1.109 175.329 176.600 -0.271 0.000 0.984 19 E CA 0.467 56.676 56.400 -0.319 0.000 0.930 19 E CB 0.405 30.024 29.700 -0.135 0.000 0.936 19 E HN 0.400 nan 8.360 nan 0.000 0.466 20 H N 3.455 122.316 119.070 -0.347 0.000 2.551 20 H HA 0.110 4.666 4.556 -0.000 0.000 0.321 20 H C -0.467 174.912 175.328 0.085 0.000 1.028 20 H CA -0.851 55.106 56.048 -0.152 0.000 1.215 20 H CB 1.117 30.788 29.762 -0.151 0.000 1.414 20 H HN 0.464 nan 8.280 nan 0.000 0.480 21 E N 4.435 124.765 120.200 0.217 0.000 2.217 21 E HA 0.056 4.406 4.350 -0.000 0.000 0.279 21 E C -0.670 176.000 176.600 0.117 0.000 1.068 21 E CA -0.413 56.077 56.400 0.151 0.000 0.882 21 E CB 0.714 30.443 29.700 0.047 0.000 1.039 21 E HN 0.355 nan 8.360 nan 0.000 0.418 22 V N 5.540 125.528 119.914 0.124 0.000 2.405 22 V HA 0.183 4.303 4.120 -0.000 0.000 0.264 22 V C 0.463 176.290 176.094 -0.444 0.000 1.048 22 V CA 0.054 62.334 62.300 -0.032 0.000 0.966 22 V CB 0.592 32.526 31.823 0.185 0.000 1.015 22 V HN 0.623 nan 8.190 nan 0.000 0.477 23 E N 4.004 123.976 120.200 -0.379 0.000 2.288 23 E HA 0.455 4.805 4.350 -0.000 0.000 0.268 23 E C -0.861 175.583 176.600 -0.260 0.000 0.885 23 E CA -1.013 55.145 56.400 -0.402 0.000 0.767 23 E CB 1.846 31.396 29.700 -0.250 0.000 1.220 23 E HN 0.580 nan 8.360 nan 0.000 0.427 24 K N 1.874 122.173 120.400 -0.169 0.000 2.339 24 K HA 0.190 4.510 4.320 -0.000 0.000 0.286 24 K C -0.644 175.912 176.600 -0.075 0.000 1.050 24 K CA -0.449 55.810 56.287 -0.047 0.000 0.956 24 K CB 1.222 33.750 32.500 0.046 0.000 0.990 24 K HN 0.258 nan 8.250 nan 0.000 0.475 25 V N 5.295 125.163 119.914 -0.078 0.000 2.409 25 V HA -0.021 4.099 4.120 -0.000 0.000 0.270 25 V C 0.664 176.732 176.094 -0.044 0.000 1.019 25 V CA 0.252 62.512 62.300 -0.067 0.000 1.066 25 V CB -0.535 31.249 31.823 -0.064 0.000 1.021 25 V HN 0.626 nan 8.190 nan 0.000 0.476 26 R N 3.195 123.672 120.500 -0.040 0.000 2.357 26 R HA 0.357 4.697 4.340 -0.000 0.000 0.296 26 R C 0.228 176.514 176.300 -0.022 0.000 1.052 26 R CA -0.349 55.735 56.100 -0.028 0.000 0.988 26 R CB 0.934 31.218 30.300 -0.026 0.000 1.025 26 R HN 0.627 nan 8.270 nan 0.000 0.469 27 S N 1.334 117.025 115.700 -0.016 0.000 2.455 27 S HA 0.119 4.589 4.470 -0.000 0.000 0.278 27 S C 0.394 174.989 174.600 -0.008 0.000 1.216 27 S CA -0.568 57.626 58.200 -0.011 0.000 1.055 27 S CB 1.131 64.325 63.200 -0.009 0.000 0.939 27 S HN 0.729 nan 8.310 nan 0.000 0.494 28 G N 3.181 111.978 108.800 -0.005 0.000 2.334 28 G HA2 0.159 4.119 3.960 -0.000 0.000 0.261 28 G HA3 0.159 4.119 3.960 -0.000 0.000 0.261 28 G C 0.158 175.059 174.900 0.000 0.000 1.257 28 G CA -0.454 44.645 45.100 -0.003 0.000 0.935 28 G HN 0.717 nan 8.290 nan 0.000 0.480 29 R N 2.469 122.969 120.500 -0.000 0.000 2.678 29 R HA -0.032 4.308 4.340 -0.000 0.000 0.264 29 R C 0.368 176.671 176.300 0.005 0.000 0.995 29 R CA 0.114 56.215 56.100 0.001 0.000 1.098 29 R CB 0.356 30.656 30.300 0.000 0.000 0.949 29 R HN 0.544 nan 8.270 nan 0.000 0.422 30 Q N 1.525 121.328 119.800 0.006 0.000 2.286 30 Q HA -0.056 4.284 4.340 -0.000 0.000 0.290 30 Q C 1.164 177.171 176.000 0.010 0.000 1.049 30 Q CA 0.965 56.774 55.803 0.010 0.000 0.923 30 Q CB 1.128 29.872 28.738 0.009 0.000 1.183 30 Q HN 0.796 nan 8.270 nan 0.000 0.383 31 T N -1.249 113.314 114.554 0.015 0.000 2.978 31 T HA 0.099 4.449 4.350 -0.000 0.000 0.262 31 T C 1.331 176.040 174.700 0.015 0.000 1.063 31 T CA 0.612 62.721 62.100 0.015 0.000 1.140 31 T CB 0.080 68.959 68.868 0.019 0.000 0.886 31 T HN 0.886 nan 8.240 nan 0.000 0.470 32 G N 1.542 110.352 108.800 0.017 0.000 2.199 32 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.254 32 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.254 32 G C 0.464 175.375 174.900 0.020 0.000 0.982 32 G CA 0.282 45.390 45.100 0.014 0.000 0.632 32 G HN 0.566 nan 8.290 nan 0.000 0.529 33 M N 0.469 120.086 119.600 0.028 0.000 3.179 33 M HA 0.440 4.920 4.480 -0.000 0.000 0.267 33 M C 0.455 176.790 176.300 0.058 0.000 1.212 33 M CA 0.126 55.448 55.300 0.036 0.000 1.105 33 M CB 0.559 33.178 32.600 0.031 0.000 1.211 33 M HN 0.001 nan 8.290 nan 0.000 0.541 34 K N -0.723 119.717 120.400 0.067 0.000 2.288 34 K HA 0.277 4.597 4.320 -0.000 0.000 0.234 34 K C 0.110 176.804 176.600 0.156 0.000 1.037 34 K CA -0.476 55.877 56.287 0.111 0.000 0.914 34 K CB 0.692 33.251 32.500 0.098 0.000 1.197 34 K HN 0.271 nan 8.250 nan 0.000 0.471 35 W N 0.576 121.896 121.300 0.033 0.000 2.453 35 W HA -0.008 4.652 4.660 -0.000 0.000 0.289 35 W C 1.170 177.731 176.519 0.070 0.000 1.215 35 W CA 0.751 58.122 57.345 0.043 0.000 1.297 35 W CB -0.089 29.395 29.460 0.040 0.000 1.113 35 W HN 0.521 nan 8.180 nan 0.000 0.551 36 I N 1.078 121.551 120.570 -0.161 0.000 2.353 36 I HA -0.230 3.940 4.170 -0.000 0.000 0.248 36 I C 1.988 178.016 176.117 -0.148 0.000 1.119 36 I CA 1.703 62.823 61.300 -0.300 0.000 1.417 36 I CB -0.601 37.331 38.000 -0.113 0.000 1.078 36 I HN -0.086 nan 8.210 nan 0.000 0.421 37 D N 0.207 120.565 120.400 -0.071 0.000 2.144 37 D HA -0.174 4.466 4.640 -0.000 0.000 0.199 37 D C 2.249 178.501 176.300 -0.080 0.000 0.984 37 D CA 1.093 55.066 54.000 -0.045 0.000 0.834 37 D CB -0.074 40.718 40.800 -0.013 0.000 0.955 37 D HN 0.413 nan 8.370 nan 0.000 0.465 38 R N 0.429 120.866 120.500 -0.105 0.000 2.093 38 R HA 0.001 4.341 4.340 -0.000 0.000 0.224 38 R C 2.321 178.506 176.300 -0.191 0.000 1.101 38 R CA 0.475 56.510 56.100 -0.108 0.000 0.979 38 R CB -0.177 30.094 30.300 -0.049 0.000 0.877 38 R HN 0.174 nan 8.270 nan 0.000 0.441 39 Q N 0.889 120.496 119.800 -0.321 0.000 2.230 39 Q HA -0.095 4.245 4.340 -0.000 0.000 0.202 39 Q C 2.119 177.786 176.000 -0.556 0.000 0.963 39 Q CA 0.924 56.479 55.803 -0.414 0.000 0.866 39 Q CB 0.188 28.554 28.738 -0.619 0.000 0.931 39 Q HN 0.204 nan 8.270 nan 0.000 0.452 40 R N 0.446 120.725 120.500 -0.367 0.000 2.075 40 R HA -0.136 4.204 4.340 -0.000 0.000 0.232 40 R C 1.608 177.682 176.300 -0.376 0.000 1.126 40 R CA 1.664 57.517 56.100 -0.413 0.000 0.963 40 R CB 0.093 30.369 30.300 -0.040 0.000 0.858 40 R HN 0.294 nan 8.270 nan 0.000 0.435 41 E N -0.525 119.532 120.200 -0.240 0.000 2.268 41 E HA -0.153 4.197 4.350 -0.000 0.000 0.195 41 E C 2.070 178.553 176.600 -0.196 0.000 0.995 41 E CA 0.805 57.101 56.400 -0.174 0.000 0.836 41 E CB 0.135 29.767 29.700 -0.114 0.000 0.763 41 E HN 0.345 nan 8.360 nan 0.000 0.491 42 R N 0.496 120.842 120.500 -0.257 0.000 2.041 42 R HA 0.033 4.373 4.340 -0.000 0.000 0.221 42 R C 2.084 178.219 176.300 -0.275 0.000 1.196 42 R CA 0.986 56.954 56.100 -0.221 0.000 0.969 42 R CB -0.313 29.876 30.300 -0.185 0.000 0.858 42 R HN 0.033 nan 8.270 nan 0.000 0.444 43 N N 0.963 119.391 118.700 -0.454 0.000 2.061 43 N HA -0.098 4.642 4.740 -0.000 0.000 0.193 43 N C 0.166 175.464 175.510 -0.355 0.000 1.030 43 N CA 1.094 53.862 53.050 -0.469 0.000 0.856 43 N CB -0.257 37.698 38.487 -0.886 0.000 1.023 43 N HN 0.005 nan 8.380 nan 0.000 0.424 44 S N -0.211 115.239 115.700 -0.417 0.000 2.516 44 S HA 0.503 4.973 4.470 -0.000 0.000 0.282 44 S C 0.632 175.155 174.600 -0.129 0.000 1.286 44 S CA -0.027 58.042 58.200 -0.219 0.000 1.066 44 S CB 0.880 63.965 63.200 -0.191 0.000 0.884 44 S HN 0.478 nan 8.310 nan 0.000 0.491 45 G N 1.337 110.090 108.800 -0.078 0.000 2.706 45 G HA2 0.493 4.453 3.960 -0.000 0.000 0.307 45 G HA3 0.493 4.453 3.960 -0.000 0.000 0.307 45 G C -0.785 174.096 174.900 -0.032 0.000 1.307 45 G CA -1.108 43.960 45.100 -0.054 0.000 0.790 45 G HN 0.638 nan 8.290 nan 0.000 0.503 46 I N 2.229 122.784 120.570 -0.025 0.000 3.076 46 I HA 0.214 4.384 4.170 -0.000 0.000 0.287 46 I C 1.405 177.516 176.117 -0.009 0.000 1.204 46 I CA 1.980 63.270 61.300 -0.015 0.000 1.370 46 I CB -1.072 36.920 38.000 -0.013 0.000 1.444 46 I HN 1.239 nan 8.210 nan 0.000 0.549 47 G N 5.377 114.174 108.800 -0.006 0.000 2.545 47 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.211 47 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.211 47 G C -0.515 174.389 174.900 0.006 0.000 1.167 47 G CA -0.284 44.816 45.100 0.000 0.000 1.151 47 G HN 0.626 nan 8.290 nan 0.000 0.581 48 N N 1.130 119.837 118.700 0.012 0.000 2.495 48 N HA 0.580 5.320 4.740 -0.000 0.000 0.280 48 N C -0.363 175.167 175.510 0.034 0.000 1.168 48 N CA 0.009 53.073 53.050 0.023 0.000 0.978 48 N CB 1.152 39.652 38.487 0.022 0.000 1.191 48 N HN 0.399 nan 8.380 nan 0.000 0.497 49 D N 1.386 121.823 120.400 0.062 0.000 2.636 49 D HA 0.208 4.848 4.640 -0.000 0.000 0.270 49 D C 1.074 177.475 176.300 0.168 0.000 1.430 49 D CA 0.297 54.362 54.000 0.110 0.000 0.796 49 D CB 0.251 41.125 40.800 0.123 0.000 1.117 49 D HN 0.739 nan 8.370 nan 0.000 0.480 50 G N 3.407 112.264 108.800 0.095 0.000 2.793 50 G HA2 -0.480 3.480 3.960 -0.000 0.000 0.334 50 G HA3 -0.480 3.480 3.960 -0.000 0.000 0.334 50 G C 1.219 176.134 174.900 0.025 0.000 1.186 50 G CA 1.225 46.364 45.100 0.065 0.000 0.960 50 G HN 0.434 nan 8.290 nan 0.000 0.562 51 K N 0.408 120.793 120.400 -0.025 0.000 2.296 51 K HA 0.336 4.656 4.320 -0.000 0.000 0.200 51 K C 2.173 178.583 176.600 -0.318 0.000 1.048 51 K CA 1.746 57.914 56.287 -0.199 0.000 0.966 51 K CB -0.143 32.169 32.500 -0.314 0.000 0.754 51 K HN 0.434 nan 8.250 nan 0.000 0.466 52 F N 1.388 121.318 119.950 -0.034 0.000 2.789 52 F HA 0.155 4.682 4.527 -0.000 0.000 0.300 52 F C 1.805 177.585 175.800 -0.033 0.000 1.132 52 F CA 0.198 58.171 58.000 -0.046 0.000 1.404 52 F CB 0.503 39.467 39.000 -0.060 0.000 1.114 52 F HN -0.006 nan 8.300 nan 0.000 0.584 53 S N -1.066 114.693 115.700 0.098 0.000 2.483 53 S HA 0.059 4.529 4.470 -0.000 0.000 0.221 53 S C 0.715 175.323 174.600 0.014 0.000 1.030 53 S CA -0.100 58.133 58.200 0.055 0.000 0.925 53 S CB 0.008 63.238 63.200 0.050 0.000 0.795 53 S HN 0.107 nan 8.310 nan 0.000 0.511 54 K N 2.819 123.210 120.400 -0.015 0.000 2.402 54 K HA 0.212 4.532 4.320 -0.000 0.000 0.285 54 K C -0.181 176.399 176.600 -0.034 0.000 1.054 54 K CA -0.217 56.052 56.287 -0.031 0.000 1.001 54 K CB 0.594 33.062 32.500 -0.055 0.000 0.946 54 K HN 0.160 nan 8.250 nan 0.000 0.473 55 V N 1.163 121.064 119.914 -0.020 0.000 3.093 55 V HA 0.500 4.620 4.120 -0.000 0.000 0.320 55 V C -2.072 174.010 176.094 -0.019 0.000 1.093 55 V CA -2.390 59.899 62.300 -0.018 0.000 1.016 55 V CB 0.352 32.171 31.823 -0.008 0.000 1.096 55 V HN 0.622 nan 8.190 nan 0.000 0.452 56 P HA 0.192 nan 4.420 nan 0.000 0.263 56 P C 0.374 177.665 177.300 -0.015 0.000 1.145 56 P CA 1.308 64.398 63.100 -0.016 0.000 0.755 56 P CB -0.119 31.573 31.700 -0.013 0.000 0.746 57 G N 1.282 110.073 108.800 -0.015 0.000 2.782 57 G HA2 0.610 4.570 3.960 -0.000 0.000 0.201 57 G HA3 0.610 4.570 3.960 -0.000 0.000 0.201 57 G C 0.190 175.083 174.900 -0.012 0.000 1.374 57 G CA -0.189 44.904 45.100 -0.013 0.000 1.039 57 G HN 0.692 nan 8.290 nan 0.000 0.576 58 G N -1.612 107.181 108.800 -0.011 0.000 2.532 58 G HA2 0.546 4.506 3.960 -0.000 0.000 0.291 58 G HA3 0.546 4.506 3.960 -0.000 0.000 0.291 58 G C -1.033 173.861 174.900 -0.011 0.000 1.349 58 G CA -0.391 44.703 45.100 -0.010 0.000 1.038 58 G HN 0.459 nan 8.290 nan 0.000 0.518 59 D N -1.350 119.043 120.400 -0.011 0.000 2.579 59 D HA 0.384 5.024 4.640 -0.000 0.000 0.257 59 D C -0.813 175.479 176.300 -0.012 0.000 1.176 59 D CA -0.622 53.371 54.000 -0.013 0.000 0.914 59 D CB 2.427 43.217 40.800 -0.016 0.000 1.431 59 D HN 0.085 nan 8.370 nan 0.000 0.454 60 K N 1.146 121.538 120.400 -0.014 0.000 2.087 60 K HA 0.335 4.655 4.320 -0.000 0.000 0.255 60 K C -1.654 174.937 176.600 -0.015 0.000 0.988 60 K CA -1.660 54.619 56.287 -0.012 0.000 0.915 60 K CB 0.578 33.071 32.500 -0.012 0.000 1.043 60 K HN 0.063 nan 8.250 nan 0.000 0.457 61 P HA -0.052 nan 4.420 nan 0.000 0.236 61 P C -0.512 176.776 177.300 -0.020 0.000 1.172 61 P CA 0.670 63.762 63.100 -0.014 0.000 0.759 61 P CB 0.359 32.053 31.700 -0.010 0.000 0.843 62 T N -1.230 113.309 114.554 -0.025 0.000 2.770 62 T HA 0.295 4.645 4.350 -0.000 0.000 0.323 62 T C -1.971 172.702 174.700 -0.045 0.000 1.683 62 T CA -0.774 61.304 62.100 -0.037 0.000 1.024 62 T CB 1.196 70.042 68.868 -0.036 0.000 1.557 62 T HN -0.289 nan 8.240 nan 0.000 0.494 63 K N 2.708 123.068 120.400 -0.066 0.000 2.292 63 K HA 0.500 4.820 4.320 -0.000 0.000 0.257 63 K C 0.622 177.151 176.600 -0.119 0.000 0.940 63 K CA -0.776 55.464 56.287 -0.077 0.000 0.811 63 K CB 2.114 34.568 32.500 -0.077 0.000 1.120 63 K HN 0.583 nan 8.250 nan 0.000 0.428 64 K N 0.979 121.312 120.400 -0.112 0.000 1.998 64 K HA -0.013 4.307 4.320 -0.000 0.000 0.224 64 K C 0.015 176.438 176.600 -0.295 0.000 1.006 64 K CA 1.327 57.512 56.287 -0.170 0.000 1.051 64 K CB -0.032 32.419 32.500 -0.082 0.000 0.803 64 K HN 0.750 nan 8.250 nan 0.000 0.450 65 T N 0.112 114.516 114.554 -0.249 0.000 4.054 65 T HA 0.069 4.419 4.350 -0.000 0.000 0.353 65 T C -1.669 172.942 174.700 -0.149 0.000 0.979 65 T CA -0.891 61.041 62.100 -0.281 0.000 1.047 65 T CB 1.299 69.838 68.868 -0.548 0.000 1.121 65 T HN 0.170 nan 8.240 nan 0.000 0.469 66 D N 3.436 123.767 120.400 -0.115 0.000 2.494 66 D HA 0.465 5.105 4.640 -0.000 0.000 0.217 66 D C -0.152 176.087 176.300 -0.103 0.000 1.153 66 D CA -0.237 53.715 54.000 -0.079 0.000 0.954 66 D CB -0.039 40.725 40.800 -0.061 0.000 1.034 66 D HN 0.510 nan 8.370 nan 0.000 0.518 67 L N 2.110 123.253 121.223 -0.133 0.000 2.304 67 L HA 0.617 4.957 4.340 -0.000 0.000 0.268 67 L C 0.229 176.885 176.870 -0.357 0.000 1.010 67 L CA -1.051 53.624 54.840 -0.274 0.000 0.813 67 L CB 1.738 43.556 42.059 -0.403 0.000 1.315 67 L HN -0.006 nan 8.230 nan 0.000 0.445 68 K N 0.768 120.843 120.400 -0.543 0.000 2.581 68 K HA 0.358 4.678 4.320 -0.000 0.000 0.249 68 K C -1.903 174.365 176.600 -0.554 0.000 0.966 68 K CA -0.537 55.502 56.287 -0.413 0.000 0.811 68 K CB 1.877 34.258 32.500 -0.199 0.000 1.223 68 K HN 0.300 nan 8.250 nan 0.000 0.438 69 Y N 2.732 122.973 120.300 -0.099 0.000 2.880 69 Y HA 0.255 4.805 4.550 -0.000 0.000 0.329 69 Y C 0.314 176.044 175.900 -0.282 0.000 1.156 69 Y CA -1.056 56.958 58.100 -0.143 0.000 1.348 69 Y CB 0.356 38.716 38.460 -0.165 0.000 1.280 69 Y HN 0.122 nan 8.280 nan 0.000 0.516 70 R N 1.004 121.476 120.500 -0.047 0.000 2.538 70 R HA 0.044 4.384 4.340 -0.000 0.000 0.282 70 R C 0.188 176.547 176.300 0.098 0.000 1.009 70 R CA -0.021 56.076 56.100 -0.005 0.000 1.063 70 R CB 0.607 30.902 30.300 -0.007 0.000 0.945 70 R HN 0.648 nan 8.270 nan 0.000 0.414 71 C N 1.640 121.018 119.300 0.129 0.000 2.328 71 C HA 0.628 5.088 4.460 -0.000 0.000 0.378 71 C C 1.950 176.985 174.990 0.075 0.000 1.249 71 C CA -0.005 59.140 59.018 0.212 0.000 2.204 71 C CB 0.915 28.762 27.740 0.178 0.000 2.218 71 C HN 0.896 nan 8.230 nan 0.000 0.564 72 G N -0.124 108.690 108.800 0.023 0.000 2.695 72 G HA2 0.009 3.969 3.960 -0.000 0.000 0.219 72 G HA3 0.009 3.969 3.960 -0.000 0.000 0.219 72 G C 1.271 176.169 174.900 -0.003 0.000 1.295 72 G CA 0.769 45.869 45.100 0.001 0.000 0.882 72 G HN 0.873 nan 8.290 nan 0.000 0.570 73 E N -0.183 120.006 120.200 -0.018 0.000 2.147 73 E HA -0.228 4.122 4.350 -0.000 0.000 0.199 73 E C 2.468 179.067 176.600 -0.002 0.000 1.005 73 E CA 1.961 58.352 56.400 -0.013 0.000 0.810 73 E CB -0.191 29.495 29.700 -0.024 0.000 0.736 73 E HN 0.546 nan 8.360 nan 0.000 0.460 74 C N -2.569 116.734 119.300 0.006 0.000 2.558 74 C HA 0.542 5.002 4.460 -0.000 0.000 0.288 74 C C 1.877 176.885 174.990 0.031 0.000 1.338 74 C CA 0.252 59.283 59.018 0.021 0.000 1.760 74 C CB -0.413 27.350 27.740 0.038 0.000 2.159 74 C HN 0.526 nan 8.230 nan 0.000 0.518 75 G N 1.209 110.030 108.800 0.036 0.000 2.160 75 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.244 75 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.244 75 G C -0.316 174.616 174.900 0.053 0.000 1.022 75 G CA 0.335 45.457 45.100 0.037 0.000 0.741 75 G HN 0.748 nan 8.290 nan 0.000 0.508 76 K N 0.014 120.466 120.400 0.086 0.000 2.292 76 K HA 0.732 5.052 4.320 -0.000 0.000 0.257 76 K C 0.287 176.947 176.600 0.101 0.000 0.940 76 K CA -0.068 56.304 56.287 0.142 0.000 0.811 76 K CB 2.105 34.766 32.500 0.268 0.000 1.120 76 K HN 0.450 nan 8.250 nan 0.000 0.428 77 A N 2.423 125.292 122.820 0.081 0.000 2.281 77 A HA 0.559 4.879 4.320 -0.000 0.000 0.329 77 A C -0.905 176.745 177.584 0.110 0.000 1.122 77 A CA -0.556 51.495 52.037 0.023 0.000 0.850 77 A CB 0.509 19.513 19.000 0.007 0.000 1.207 77 A HN 0.882 nan 8.150 nan 0.000 0.495 78 H N -0.006 118.989 119.070 -0.124 0.000 2.806 78 H HA 0.605 5.161 4.556 -0.000 0.000 0.367 78 H C -1.498 173.918 175.328 0.148 0.000 1.136 78 H CA -1.393 54.632 56.048 -0.038 0.000 1.178 78 H CB 0.075 29.699 29.762 -0.230 0.000 1.718 78 H HN 0.493 nan 8.280 nan 0.000 0.540 79 L N 2.411 123.654 121.223 0.033 0.000 2.436 79 L HA 0.519 4.859 4.340 -0.000 0.000 0.265 79 L C 0.697 177.565 176.870 -0.004 0.000 1.168 79 L CA -0.420 54.445 54.840 0.041 0.000 0.815 79 L CB 0.557 42.649 42.059 0.056 0.000 1.109 79 L HN 0.545 nan 8.230 nan 0.000 0.462 80 R N 0.374 120.958 120.500 0.140 0.000 2.799 80 R HA 0.219 4.559 4.340 -0.000 0.000 0.270 80 R C -1.001 175.409 176.300 0.183 0.000 1.010 80 R CA -0.965 55.198 56.100 0.105 0.000 0.916 80 R CB 2.045 32.353 30.300 0.013 0.000 1.228 80 R HN 0.537 nan 8.270 nan 0.000 0.469 81 E N 1.045 121.343 120.200 0.164 0.000 2.271 81 E HA 0.028 4.378 4.350 -0.000 0.000 0.255 81 E C -0.282 176.516 176.600 0.329 0.000 1.177 81 E CA -0.068 56.444 56.400 0.188 0.000 0.946 81 E CB 0.367 30.153 29.700 0.143 0.000 1.009 81 E HN 0.699 nan 8.360 nan 0.000 0.451 82 G N 5.317 114.255 108.800 0.230 0.000 2.354 82 G HA2 0.146 4.106 3.960 -0.000 0.000 0.266 82 G HA3 0.146 4.106 3.960 -0.000 0.000 0.266 82 G C -0.556 174.447 174.900 0.172 0.000 1.242 82 G CA -0.620 44.569 45.100 0.149 0.000 0.923 82 G HN 0.610 nan 8.290 nan 0.000 0.476 83 W N 2.417 123.734 121.300 0.028 0.000 2.449 83 W HA 0.642 5.302 4.660 -0.000 0.000 0.331 83 W C 0.331 176.852 176.519 0.003 0.000 1.119 83 W CA -1.799 55.554 57.345 0.014 0.000 1.240 83 W CB 0.897 30.365 29.460 0.013 0.000 1.251 83 W HN 0.401 nan 8.180 nan 0.000 0.576 84 R N 2.379 122.901 120.500 0.036 0.000 2.481 84 R HA 0.236 4.576 4.340 -0.000 0.000 0.291 84 R C -0.245 175.983 176.300 -0.121 0.000 0.934 84 R CA 0.918 56.989 56.100 -0.049 0.000 1.116 84 R CB -0.193 30.122 30.300 0.025 0.000 0.895 84 R HN 0.670 nan 8.270 nan 0.000 0.410 85 A N 1.899 124.609 122.820 -0.183 0.000 2.520 85 A HA 0.515 4.835 4.320 -0.000 0.000 0.298 85 A C 0.734 178.239 177.584 -0.131 0.000 1.051 85 A CA -0.339 51.588 52.037 -0.183 0.000 0.690 85 A CB 1.862 20.664 19.000 -0.330 0.000 1.281 85 A HN 0.718 nan 8.150 nan 0.000 0.402 86 G N 0.173 108.916 108.800 -0.096 0.000 2.430 86 G HA2 0.291 4.251 3.960 -0.000 0.000 0.216 86 G HA3 0.291 4.251 3.960 -0.000 0.000 0.216 86 G C 0.786 175.628 174.900 -0.097 0.000 1.146 86 G CA 0.848 45.901 45.100 -0.078 0.000 0.793 86 G HN 0.786 nan 8.290 nan 0.000 0.537 87 R N -2.481 117.944 120.500 -0.126 0.000 2.909 87 R HA 0.623 4.963 4.340 -0.000 0.000 0.262 87 R C -2.095 174.069 176.300 -0.226 0.000 1.095 87 R CA -0.818 55.192 56.100 -0.150 0.000 0.965 87 R CB 0.883 31.110 30.300 -0.122 0.000 1.300 87 R HN 0.046 nan 8.270 nan 0.000 0.442 88 L N 1.752 122.796 121.223 -0.298 0.000 2.392 88 L HA 0.283 4.623 4.340 -0.000 0.000 0.262 88 L C -1.481 174.931 176.870 -0.763 0.000 1.498 88 L CA 0.209 54.736 54.840 -0.521 0.000 0.820 88 L CB 1.250 42.981 42.059 -0.547 0.000 0.990 88 L HN 0.511 nan 8.230 nan 0.000 0.520 89 E N 2.636 122.550 120.200 -0.477 0.000 1.941 89 E HA 0.217 4.567 4.350 -0.000 0.000 0.275 89 E C -0.713 175.701 176.600 -0.310 0.000 1.113 89 E CA -0.457 55.739 56.400 -0.341 0.000 0.878 89 E CB 0.329 29.941 29.700 -0.148 0.000 1.070 89 E HN 0.272 nan 8.360 nan 0.000 0.399 90 F N 2.075 122.016 119.950 -0.016 0.000 2.602 90 F HA -0.066 4.461 4.527 -0.000 0.000 0.385 90 F C 1.465 177.268 175.800 0.006 0.000 1.063 90 F CA -0.108 57.889 58.000 -0.006 0.000 1.233 90 F CB 0.308 39.307 39.000 -0.001 0.000 1.067 90 F HN 0.200 nan 8.300 nan 0.000 0.564 91 Q N 5.036 124.935 119.800 0.165 0.000 2.409 91 Q HA 0.097 4.437 4.340 -0.000 0.000 0.240 91 Q C 0.117 176.189 176.000 0.121 0.000 1.226 91 Q CA 0.247 56.114 55.803 0.108 0.000 0.895 91 Q CB 0.019 28.803 28.738 0.077 0.000 1.491 91 Q HN 0.793 nan 8.270 nan 0.000 0.509 92 E N 0.000 120.264 120.200 0.106 0.000 2.725 92 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 92 E CA 0.000 56.452 56.400 0.087 0.000 0.976 92 E CB 0.000 29.744 29.700 0.074 0.000 0.812 92 E HN 0.000 nan 8.360 nan 0.000 0.440