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 2ge7_1_A DATA FIRST_RESID 8 DATA SEQUENCE RYCKRTIPPG YKVDQVFGPR TKGKEGNFGD DKMNEEGIKD GRVTAMLNLV DATA SEQUENCE PSSHACLFGS RVTPKLQPDG LHLKFEFTTV VPRDDPQFDN YVKICDQCVD DATA SEQUENCE GVGTRPK 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 8 R HA 0.000 nan 4.340 nan 0.000 0.208 8 R C 0.000 176.349 176.300 0.081 0.000 0.893 8 R CA 0.000 56.135 56.100 0.058 0.000 0.921 8 R CB 0.000 30.332 30.300 0.054 0.000 0.687 9 Y N 2.221 122.521 120.300 0.000 0.000 2.096 9 Y HA -0.373 4.177 4.550 -0.000 0.000 0.278 9 Y C 2.201 178.152 175.900 0.084 0.000 1.192 9 Y CA 2.513 60.627 58.100 0.022 0.000 1.143 9 Y CB -0.139 38.341 38.460 0.033 0.000 0.963 9 Y HN 0.770 nan 8.280 nan 0.000 0.505 10 C N -0.237 119.138 119.300 0.124 0.000 2.449 10 C HA 0.039 4.499 4.460 -0.000 0.000 0.283 10 C C 1.895 176.860 174.990 -0.042 0.000 1.453 10 C CA 0.501 59.541 59.018 0.035 0.000 1.779 10 C CB -0.827 26.961 27.740 0.081 0.000 1.779 10 C HN 0.344 nan 8.230 nan 0.000 0.546 11 K N 0.746 121.123 120.400 -0.038 0.000 2.358 11 K HA 0.227 4.547 4.320 -0.000 0.000 0.197 11 K C 0.684 177.248 176.600 -0.059 0.000 1.025 11 K CA 0.049 56.307 56.287 -0.048 0.000 1.104 11 K CB -0.067 32.411 32.500 -0.037 0.000 0.855 11 K HN 0.648 nan 8.250 nan 0.000 0.531 12 R N 1.132 121.577 120.500 -0.091 0.000 2.694 12 R HA 0.130 4.470 4.340 -0.000 0.000 0.268 12 R C 0.528 176.823 176.300 -0.008 0.000 1.061 12 R CA 0.449 56.458 56.100 -0.151 0.000 1.133 12 R CB 0.398 30.446 30.300 -0.420 0.000 1.020 12 R HN 0.067 nan 8.270 nan 0.000 0.475 13 T N -1.821 112.687 114.554 -0.078 0.000 2.901 13 T HA 0.545 4.895 4.350 -0.000 0.000 0.293 13 T C -0.029 174.615 174.700 -0.094 0.000 1.084 13 T CA -0.938 61.161 62.100 -0.003 0.000 1.008 13 T CB 1.177 70.025 68.868 -0.033 0.000 1.170 13 T HN 0.354 nan 8.240 nan 0.000 0.509 14 I N 2.241 122.806 120.570 -0.010 0.000 2.306 14 I HA 0.348 4.518 4.170 -0.000 0.000 0.288 14 I C -2.378 173.729 176.117 -0.017 0.000 1.036 14 I CA -2.265 59.012 61.300 -0.039 0.000 1.221 14 I CB 0.993 39.047 38.000 0.091 0.000 1.385 14 I HN 0.414 nan 8.210 nan 0.000 0.472 15 P HA 0.261 nan 4.420 nan 0.000 0.274 15 P C -2.516 174.893 177.300 0.182 0.000 1.246 15 P CA -1.393 61.746 63.100 0.066 0.000 0.795 15 P CB -0.267 31.484 31.700 0.085 0.000 1.006 16 P HA 0.057 nan 4.420 nan 0.000 0.264 16 P C 0.831 178.206 177.300 0.125 0.000 1.183 16 P CA 1.336 64.501 63.100 0.108 0.000 0.763 16 P CB -0.077 31.662 31.700 0.065 0.000 0.807 17 G N 0.846 109.688 108.800 0.071 0.000 2.143 17 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.248 17 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.248 17 G C -0.479 174.334 174.900 -0.144 0.000 0.991 17 G CA -0.298 44.785 45.100 -0.029 0.000 0.689 17 G HN 0.428 nan 8.290 nan 0.000 0.522 18 Y N 0.235 120.537 120.300 0.003 0.000 2.387 18 Y HA 0.585 5.135 4.550 -0.000 0.000 0.336 18 Y C 0.949 176.860 175.900 0.017 0.000 1.067 18 Y CA -0.852 57.248 58.100 0.001 0.000 1.114 18 Y CB 1.273 39.724 38.460 -0.015 0.000 1.208 18 Y HN 0.054 nan 8.280 nan 0.000 0.458 19 K N 1.007 121.503 120.400 0.159 0.000 2.219 19 K HA 0.164 4.484 4.320 -0.000 0.000 0.258 19 K C 0.742 177.437 176.600 0.158 0.000 1.008 19 K CA -0.303 56.059 56.287 0.126 0.000 0.928 19 K CB 0.909 33.460 32.500 0.085 0.000 0.983 19 K HN 0.488 nan 8.250 nan 0.000 0.484 20 V N 1.815 121.820 119.914 0.152 0.000 2.332 20 V HA -0.267 3.853 4.120 -0.000 0.000 0.248 20 V C 1.618 177.827 176.094 0.192 0.000 1.055 20 V CA 2.282 64.702 62.300 0.200 0.000 1.038 20 V CB -0.716 31.228 31.823 0.201 0.000 0.651 20 V HN 0.899 nan 8.190 nan 0.000 0.450 21 D N -0.520 119.968 120.400 0.146 0.000 2.348 21 D HA -0.179 4.461 4.640 -0.000 0.000 0.216 21 D C 1.853 178.214 176.300 0.101 0.000 0.970 21 D CA 0.689 54.767 54.000 0.130 0.000 0.889 21 D CB -0.463 40.399 40.800 0.102 0.000 0.912 21 D HN 0.485 nan 8.370 nan 0.000 0.524 22 Q N -0.200 119.663 119.800 0.104 0.000 2.436 22 Q HA 0.034 4.374 4.340 -0.000 0.000 0.209 22 Q C 1.357 177.366 176.000 0.016 0.000 0.965 22 Q CA 0.590 56.459 55.803 0.109 0.000 0.910 22 Q CB 0.585 29.458 28.738 0.226 0.000 0.980 22 Q HN 0.295 nan 8.270 nan 0.000 0.491 23 V N -2.054 117.807 119.914 -0.088 0.000 3.090 23 V HA 0.059 4.179 4.120 -0.000 0.000 0.237 23 V C 0.623 176.382 176.094 -0.559 0.000 1.209 23 V CA 0.625 62.666 62.300 -0.431 0.000 1.209 23 V CB 0.247 31.667 31.823 -0.672 0.000 0.971 23 V HN 0.170 nan 8.190 nan 0.000 0.477 24 F N 0.960 120.956 119.950 0.075 0.000 2.698 24 F HA 0.672 5.199 4.527 0.000 0.000 0.304 24 F C 1.077 176.988 175.800 0.185 0.000 1.108 24 F CA 0.261 58.350 58.000 0.148 0.000 1.263 24 F CB 0.881 39.916 39.000 0.058 0.000 1.013 24 F HN 0.271 nan 8.300 nan 0.000 0.532 25 G N 1.084 110.029 108.800 0.241 0.000 2.712 25 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.686 25 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.686 25 G C -2.985 172.005 174.900 0.149 0.000 1.321 25 G CA -1.665 43.541 45.100 0.177 0.000 0.813 25 G HN -0.071 nan 8.290 nan 0.000 0.599 26 P HA 0.118 nan 4.420 nan 0.000 0.263 26 P C 0.310 177.665 177.300 0.091 0.000 1.175 26 P CA 0.022 63.172 63.100 0.084 0.000 0.761 26 P CB 0.349 32.085 31.700 0.060 0.000 0.794 27 R N 1.907 122.456 120.500 0.081 0.000 2.570 27 R HA 0.230 4.570 4.340 -0.000 0.000 0.277 27 R C 0.943 177.274 176.300 0.052 0.000 1.039 27 R CA 0.469 56.611 56.100 0.070 0.000 1.065 27 R CB -0.686 29.643 30.300 0.049 0.000 0.964 27 R HN 0.569 nan 8.270 nan 0.000 0.428 28 T N -1.150 113.434 114.554 0.051 0.000 2.773 28 T HA 0.596 4.946 4.350 -0.000 0.000 0.278 28 T C -0.425 174.292 174.700 0.029 0.000 1.011 28 T CA -1.039 61.086 62.100 0.041 0.000 1.014 28 T CB 2.072 70.970 68.868 0.050 0.000 1.293 28 T HN 0.336 nan 8.240 nan 0.000 0.554 29 K N 0.015 120.430 120.400 0.025 0.000 2.376 29 K HA 0.557 4.877 4.320 -0.000 0.000 0.257 29 K C 0.653 177.268 176.600 0.025 0.000 0.939 29 K CA -0.532 55.766 56.287 0.019 0.000 0.809 29 K CB 1.564 34.070 32.500 0.010 0.000 1.121 29 K HN 1.146 nan 8.250 nan 0.000 0.425 30 G N 2.585 111.402 108.800 0.029 0.000 2.166 30 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.260 30 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.260 30 G C -0.169 174.753 174.900 0.037 0.000 0.986 30 G CA 0.829 45.948 45.100 0.032 0.000 0.683 30 G HN 0.539 nan 8.290 nan 0.000 0.527 31 K N -0.675 119.752 120.400 0.045 0.000 2.283 31 K HA 0.522 4.842 4.320 -0.000 0.000 0.257 31 K C -0.061 176.578 176.600 0.064 0.000 1.066 31 K CA -1.098 55.219 56.287 0.050 0.000 0.891 31 K CB 1.393 33.921 32.500 0.046 0.000 1.438 31 K HN 0.176 nan 8.250 nan 0.000 0.464 32 E N 0.083 120.325 120.200 0.070 0.000 2.442 32 E HA 0.107 4.457 4.350 -0.000 0.000 0.262 32 E C 0.465 177.124 176.600 0.099 0.000 1.004 32 E CA 1.189 57.641 56.400 0.087 0.000 0.928 32 E CB 0.219 29.976 29.700 0.095 0.000 0.937 32 E HN 0.783 nan 8.360 nan 0.000 0.446 33 G N 2.678 111.545 108.800 0.111 0.000 2.137 33 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.237 33 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.237 33 G C 0.515 175.484 174.900 0.115 0.000 1.002 33 G CA 0.416 45.592 45.100 0.127 0.000 0.702 33 G HN 0.670 nan 8.290 nan 0.000 0.515 34 N N -0.319 118.449 118.700 0.113 0.000 2.353 34 N HA 0.139 4.879 4.740 -0.000 0.000 0.185 34 N C 0.532 176.097 175.510 0.092 0.000 1.098 34 N CA -0.319 52.785 53.050 0.089 0.000 0.872 34 N CB 0.060 38.591 38.487 0.073 0.000 0.970 34 N HN 0.389 nan 8.380 nan 0.000 0.467 35 F N 1.727 121.682 119.950 0.008 0.000 2.421 35 F HA 0.518 5.045 4.527 -0.000 0.000 0.358 35 F C 0.670 176.476 175.800 0.010 0.000 1.115 35 F CA 0.478 58.479 58.000 0.001 0.000 1.160 35 F CB 0.365 39.354 39.000 -0.018 0.000 1.123 35 F HN 0.290 nan 8.300 nan 0.000 0.508 36 G N 4.668 113.257 108.800 -0.352 0.000 2.760 36 G HA2 0.180 4.140 3.960 -0.000 0.000 0.540 36 G HA3 0.180 4.140 3.960 -0.000 0.000 0.540 36 G C -1.739 173.075 174.900 -0.143 0.000 1.476 36 G CA -0.797 44.190 45.100 -0.189 0.000 0.949 36 G HN 0.815 nan 8.290 nan 0.000 0.633 37 D N 0.682 120.999 120.400 -0.138 0.000 2.478 37 D HA 0.482 5.122 4.640 -0.000 0.000 0.269 37 D C 0.789 177.069 176.300 -0.033 0.000 1.232 37 D CA -0.404 53.545 54.000 -0.086 0.000 1.059 37 D CB 0.704 41.449 40.800 -0.091 0.000 1.104 37 D HN 0.132 nan 8.370 nan 0.000 0.566 38 D N -1.209 119.179 120.400 -0.021 0.000 2.218 38 D HA -0.137 4.503 4.640 -0.000 0.000 0.204 38 D C 1.569 177.872 176.300 0.005 0.000 0.976 38 D CA 1.077 55.076 54.000 -0.002 0.000 0.853 38 D CB -0.067 40.731 40.800 -0.003 0.000 0.939 38 D HN 0.544 nan 8.370 nan 0.000 0.481 39 K N 0.079 120.478 120.400 -0.001 0.000 2.076 39 K HA -0.021 4.298 4.320 -0.000 0.000 0.204 39 K C 2.100 178.711 176.600 0.020 0.000 1.051 39 K CA 0.393 56.684 56.287 0.007 0.000 0.949 39 K CB -0.065 32.435 32.500 0.000 0.000 0.726 39 K HN 0.001 nan 8.250 nan 0.000 0.443 40 M N 1.548 121.159 119.600 0.019 0.000 2.080 40 M HA -0.253 4.227 4.480 -0.000 0.000 0.260 40 M C 2.057 178.395 176.300 0.064 0.000 1.068 40 M CA 1.907 57.236 55.300 0.048 0.000 1.109 40 M CB -0.410 32.221 32.600 0.052 0.000 1.342 40 M HN 0.308 nan 8.290 nan 0.000 0.405 41 N N -0.048 118.684 118.700 0.054 0.000 2.036 41 N HA -0.288 4.452 4.740 -0.000 0.000 0.195 41 N C 1.748 177.297 175.510 0.064 0.000 1.037 41 N CA 2.089 55.180 53.050 0.069 0.000 0.855 41 N CB -0.304 38.215 38.487 0.055 0.000 1.033 41 N HN 0.582 nan 8.380 nan 0.000 0.423 42 E N 0.492 120.719 120.200 0.044 0.000 2.051 42 E HA -0.196 4.154 4.350 -0.000 0.000 0.192 42 E C 1.433 178.057 176.600 0.039 0.000 0.991 42 E CA 1.285 57.706 56.400 0.035 0.000 0.799 42 E CB -0.039 29.674 29.700 0.021 0.000 0.748 42 E HN 0.497 nan 8.360 nan 0.000 0.449 43 E N -0.132 120.094 120.200 0.042 0.000 2.299 43 E HA 0.083 4.433 4.350 -0.000 0.000 0.193 43 E C 1.182 177.818 176.600 0.060 0.000 0.998 43 E CA 0.199 56.624 56.400 0.042 0.000 0.851 43 E CB 0.156 29.878 29.700 0.035 0.000 0.795 43 E HN 0.453 nan 8.360 nan 0.000 0.492 44 G N 2.131 110.978 108.800 0.077 0.000 2.583 44 G HA2 -0.392 3.568 3.960 -0.000 0.000 0.292 44 G HA3 -0.392 3.568 3.960 -0.000 0.000 0.292 44 G C 0.928 175.879 174.900 0.085 0.000 1.203 44 G CA 0.431 45.590 45.100 0.098 0.000 0.987 44 G HN 0.371 nan 8.290 nan 0.000 0.554 45 I N -1.221 119.398 120.570 0.082 0.000 3.176 45 I HA 0.186 4.356 4.170 -0.000 0.000 0.275 45 I C 2.016 178.164 176.117 0.050 0.000 1.298 45 I CA 1.790 63.128 61.300 0.063 0.000 1.445 45 I CB -0.266 37.767 38.000 0.055 0.000 1.075 45 I HN 0.131 nan 8.210 nan 0.000 0.482 46 K N 0.887 121.316 120.400 0.049 0.000 2.400 46 K HA 0.081 4.401 4.320 -0.000 0.000 0.194 46 K C 0.370 176.991 176.600 0.036 0.000 1.033 46 K CA 0.266 56.575 56.287 0.037 0.000 1.021 46 K CB -0.566 31.953 32.500 0.032 0.000 0.808 46 K HN 0.397 nan 8.250 nan 0.000 0.505 47 D N 0.727 121.154 120.400 0.045 0.000 2.434 47 D HA -0.028 4.612 4.640 -0.000 0.000 0.252 47 D C 0.987 177.312 176.300 0.043 0.000 1.185 47 D CA 0.304 54.331 54.000 0.044 0.000 0.886 47 D CB 1.046 41.881 40.800 0.058 0.000 1.148 47 D HN 0.222 nan 8.370 nan 0.000 0.483 48 G N 4.051 112.870 108.800 0.032 0.000 2.598 48 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.215 48 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.215 48 G C 1.500 176.420 174.900 0.034 0.000 1.131 48 G CA 0.047 45.163 45.100 0.027 0.000 0.785 48 G HN 0.515 nan 8.290 nan 0.000 0.539 49 R N -0.337 120.192 120.500 0.049 0.000 2.236 49 R HA 0.086 4.426 4.340 -0.000 0.000 0.208 49 R C 2.299 178.662 176.300 0.105 0.000 1.036 49 R CA 0.296 56.439 56.100 0.072 0.000 1.001 49 R CB -0.059 30.291 30.300 0.084 0.000 0.896 49 R HN 0.299 nan 8.270 nan 0.000 0.464 50 V N 0.417 120.385 119.914 0.090 0.000 2.379 50 V HA -0.206 3.914 4.120 -0.000 0.000 0.245 50 V C 2.031 178.153 176.094 0.046 0.000 1.044 50 V CA 2.068 64.416 62.300 0.080 0.000 1.036 50 V CB -0.425 31.441 31.823 0.072 0.000 0.664 50 V HN 0.348 nan 8.190 nan 0.000 0.453 51 T N 0.762 115.340 114.554 0.041 0.000 2.665 51 T HA -0.243 4.107 4.350 -0.000 0.000 0.268 51 T C 2.076 176.808 174.700 0.053 0.000 1.035 51 T CA 1.827 63.946 62.100 0.031 0.000 1.151 51 T CB -0.506 68.377 68.868 0.025 0.000 0.862 51 T HN 0.572 nan 8.240 nan 0.000 0.438 52 A N 1.894 124.762 122.820 0.079 0.000 1.858 52 A HA -0.095 4.225 4.320 -0.000 0.000 0.216 52 A C 2.339 180.080 177.584 0.262 0.000 1.190 52 A CA 1.609 53.739 52.037 0.155 0.000 0.617 52 A CB -0.633 18.414 19.000 0.079 0.000 0.827 52 A HN 0.291 nan 8.150 nan 0.000 0.443 53 M N -0.309 119.391 119.600 0.167 0.000 2.117 53 M HA -0.059 4.421 4.480 -0.000 0.000 0.262 53 M C 2.091 178.342 176.300 -0.082 0.000 1.065 53 M CA 1.193 56.522 55.300 0.047 0.000 1.114 53 M CB -1.467 31.111 32.600 -0.036 0.000 1.361 53 M HN 0.395 nan 8.290 nan 0.000 0.408 54 L N 0.224 121.408 121.223 -0.065 0.000 2.261 54 L HA -0.231 4.109 4.340 -0.000 0.000 0.216 54 L C 1.770 178.589 176.870 -0.086 0.000 1.114 54 L CA 0.598 55.378 54.840 -0.100 0.000 0.777 54 L CB -0.890 41.123 42.059 -0.076 0.000 0.910 54 L HN 0.338 nan 8.230 nan 0.000 0.440 55 N N 0.127 118.809 118.700 -0.029 0.000 2.453 55 N HA -0.087 4.653 4.740 -0.000 0.000 0.183 55 N C 1.570 177.017 175.510 -0.105 0.000 1.041 55 N CA 1.022 54.055 53.050 -0.028 0.000 0.900 55 N CB -0.004 38.528 38.487 0.075 0.000 0.961 55 N HN 0.406 nan 8.380 nan 0.000 0.443 56 L N -0.036 121.082 121.223 -0.175 0.000 2.640 56 L HA 0.213 4.553 4.340 -0.000 0.000 0.230 56 L C 0.091 176.851 176.870 -0.183 0.000 1.123 56 L CA -0.034 54.671 54.840 -0.225 0.000 0.900 56 L CB 0.465 42.319 42.059 -0.342 0.000 1.146 56 L HN -0.173 nan 8.230 nan 0.000 0.484 57 V N 2.100 121.890 119.914 -0.206 0.000 2.509 57 V HA 0.247 4.367 4.120 -0.000 0.000 0.284 57 V C -1.697 174.199 176.094 -0.331 0.000 1.047 57 V CA -1.442 60.706 62.300 -0.254 0.000 0.952 57 V CB 1.262 32.937 31.823 -0.247 0.000 0.988 57 V HN 0.073 nan 8.190 nan 0.000 0.469 58 P HA 0.100 nan 4.420 nan 0.000 0.266 58 P C -0.003 177.047 177.300 -0.417 0.000 1.195 58 P CA -0.011 62.659 63.100 -0.717 0.000 0.768 58 P CB 0.534 31.429 31.700 -1.342 0.000 0.838 59 S N 1.081 116.597 115.700 -0.307 0.000 2.598 59 S HA 0.010 4.480 4.470 -0.000 0.000 0.256 59 S C 1.675 176.154 174.600 -0.202 0.000 1.350 59 S CA 0.188 58.260 58.200 -0.214 0.000 0.984 59 S CB -0.054 63.049 63.200 -0.161 0.000 0.930 59 S HN 0.609 nan 8.310 nan 0.000 0.577 60 S N -0.083 115.527 115.700 -0.149 0.000 2.383 60 S HA -0.211 4.259 4.470 -0.000 0.000 0.227 60 S C 1.631 176.252 174.600 0.035 0.000 1.026 60 S CA 1.288 59.425 58.200 -0.105 0.000 0.981 60 S CB -1.338 61.817 63.200 -0.075 0.000 0.818 60 S HN 0.829 nan 8.310 nan 0.000 0.472 61 H N 1.079 120.129 119.070 -0.032 0.000 2.389 61 H HA 0.108 4.664 4.556 -0.000 0.000 0.299 61 H C 2.610 178.007 175.328 0.116 0.000 1.081 61 H CA 0.851 56.964 56.048 0.108 0.000 1.345 61 H CB -0.185 29.676 29.762 0.165 0.000 1.393 61 H HN 0.631 nan 8.280 nan 0.000 0.520 62 A N 0.286 123.184 122.820 0.131 0.000 1.968 62 A HA -0.155 4.165 4.320 -0.000 0.000 0.217 62 A C 2.514 180.126 177.584 0.047 0.000 1.169 62 A CA 1.079 53.178 52.037 0.104 0.000 0.638 62 A CB -1.065 17.868 19.000 -0.112 0.000 0.812 62 A HN 0.572 nan 8.150 nan 0.000 0.446 63 C N -0.902 118.297 119.300 -0.168 0.000 2.446 63 C HA 0.016 4.476 4.460 -0.000 0.000 0.277 63 C C 2.481 177.453 174.990 -0.030 0.000 1.275 63 C CA 1.131 60.040 59.018 -0.182 0.000 1.727 63 C CB -1.319 26.182 27.740 -0.399 0.000 2.010 63 C HN 0.625 nan 8.230 nan 0.000 0.486 64 L N -0.836 120.300 121.223 -0.146 0.000 2.027 64 L HA -0.021 4.319 4.340 -0.000 0.000 0.206 64 L C 2.044 178.751 176.870 -0.271 0.000 1.074 64 L CA 1.958 56.655 54.840 -0.239 0.000 0.745 64 L CB -0.401 41.237 42.059 -0.702 0.000 0.898 64 L HN 0.350 nan 8.230 nan 0.000 0.433 65 F N -1.994 118.042 119.950 0.145 0.000 2.746 65 F HA 0.159 4.686 4.527 -0.000 0.000 0.297 65 F C 2.022 177.909 175.800 0.145 0.000 1.113 65 F CA 0.417 58.488 58.000 0.117 0.000 1.367 65 F CB 0.264 39.303 39.000 0.065 0.000 1.111 65 F HN 0.028 nan 8.300 nan 0.000 0.590 66 G N -1.087 107.926 108.800 0.356 0.000 2.939 66 G HA2 0.080 4.040 3.960 -0.000 0.000 0.216 66 G HA3 0.080 4.040 3.960 -0.000 0.000 0.216 66 G C 0.536 175.557 174.900 0.201 0.000 1.125 66 G CA 0.014 45.308 45.100 0.323 0.000 0.766 66 G HN 0.074 nan 8.290 nan 0.000 0.541 67 S N -0.148 115.745 115.700 0.322 0.000 2.614 67 S HA 0.389 4.859 4.470 -0.000 0.000 0.265 67 S C 0.285 174.950 174.600 0.110 0.000 1.303 67 S CA -0.542 57.803 58.200 0.242 0.000 1.000 67 S CB 1.354 64.793 63.200 0.399 0.000 0.935 67 S HN 0.344 nan 8.310 nan 0.000 0.551 68 R N 1.497 122.032 120.500 0.059 0.000 2.234 68 R HA 0.410 4.750 4.340 -0.000 0.000 0.324 68 R C -1.442 174.861 176.300 0.005 0.000 1.054 68 R CA -0.204 55.910 56.100 0.024 0.000 0.912 68 R CB 0.159 30.458 30.300 -0.001 0.000 1.030 68 R HN 0.376 nan 8.270 nan 0.000 0.455 69 V N 3.850 123.740 119.914 -0.041 0.000 2.483 69 V HA 0.381 4.501 4.120 -0.000 0.000 0.295 69 V C -0.290 175.715 176.094 -0.149 0.000 1.035 69 V CA -0.511 61.687 62.300 -0.168 0.000 0.896 69 V CB 2.104 33.803 31.823 -0.207 0.000 0.986 69 V HN 0.825 nan 8.190 nan 0.000 0.447 70 T N 6.320 120.761 114.554 -0.188 0.000 3.008 70 T HA 0.379 4.729 4.350 -0.000 0.000 0.328 70 T C -2.840 171.782 174.700 -0.130 0.000 1.020 70 T CA -0.964 61.063 62.100 -0.121 0.000 1.043 70 T CB 1.643 70.465 68.868 -0.076 0.000 1.010 70 T HN 0.484 nan 8.240 nan 0.000 0.466 71 P HA 0.412 nan 4.420 nan 0.000 0.286 71 P C -0.902 176.376 177.300 -0.037 0.000 1.269 71 P CA -0.719 62.334 63.100 -0.078 0.000 0.787 71 P CB 0.954 32.612 31.700 -0.070 0.000 0.920 72 K N 3.736 124.134 120.400 -0.004 0.000 2.463 72 K HA 0.438 4.758 4.320 -0.000 0.000 0.255 72 K C -0.273 176.336 176.600 0.015 0.000 0.942 72 K CA -0.772 55.508 56.287 -0.012 0.000 0.814 72 K CB 2.100 34.575 32.500 -0.042 0.000 1.122 72 K HN 0.501 nan 8.250 nan 0.000 0.425 73 L N 3.294 124.517 121.223 -0.000 0.000 2.305 73 L HA 0.279 4.619 4.340 -0.000 0.000 0.281 73 L C 0.475 177.336 176.870 -0.015 0.000 1.085 73 L CA -0.318 54.534 54.840 0.019 0.000 0.813 73 L CB 0.797 42.862 42.059 0.010 0.000 1.157 73 L HN 0.340 nan 8.230 nan 0.000 0.436 74 Q N 2.781 122.586 119.800 0.007 0.000 2.528 74 Q HA 0.365 4.705 4.340 -0.000 0.000 0.289 74 Q C -1.924 174.084 176.000 0.013 0.000 1.091 74 Q CA -1.774 54.003 55.803 -0.043 0.000 0.797 74 Q CB 1.393 30.032 28.738 -0.165 0.000 1.466 74 Q HN 0.233 nan 8.270 nan 0.000 0.436 75 P HA -0.182 nan 4.420 nan 0.000 0.217 75 P C 0.574 177.897 177.300 0.038 0.000 1.148 75 P CA 1.649 64.758 63.100 0.015 0.000 0.828 75 P CB 0.211 31.913 31.700 0.005 0.000 0.783 76 D N -1.843 118.599 120.400 0.070 0.000 2.347 76 D HA 0.158 4.798 4.640 -0.000 0.000 0.213 76 D C 1.110 177.463 176.300 0.087 0.000 0.985 76 D CA 0.784 54.833 54.000 0.081 0.000 0.879 76 D CB -0.067 40.794 40.800 0.102 0.000 0.919 76 D HN 0.228 nan 8.370 nan 0.000 0.526 77 G N -0.383 108.489 108.800 0.120 0.000 2.339 77 G HA2 0.221 4.181 3.960 -0.000 0.000 0.275 77 G HA3 0.221 4.181 3.960 -0.000 0.000 0.275 77 G C -2.056 172.947 174.900 0.171 0.000 1.323 77 G CA -0.514 44.641 45.100 0.092 0.000 0.927 77 G HN 0.306 nan 8.290 nan 0.000 0.486 78 L N 1.385 122.662 121.223 0.092 0.000 2.265 78 L HA 0.639 4.979 4.340 -0.000 0.000 0.288 78 L C -0.145 176.764 176.870 0.064 0.000 1.058 78 L CA -0.575 54.324 54.840 0.099 0.000 0.809 78 L CB 0.375 42.452 42.059 0.030 0.000 1.179 78 L HN 0.594 nan 8.230 nan 0.000 0.429 79 H N 6.906 125.963 119.070 -0.022 0.000 2.661 79 H HA 0.253 4.810 4.556 0.000 0.000 0.290 79 H C -0.710 174.586 175.328 -0.054 0.000 1.082 79 H CA -0.600 55.435 56.048 -0.021 0.000 1.234 79 H CB 1.354 31.105 29.762 -0.019 0.000 1.387 79 H HN 0.514 nan 8.280 nan 0.000 0.476 80 L N 4.502 125.719 121.223 -0.010 0.000 2.259 80 L HA 0.213 4.553 4.340 -0.000 0.000 0.288 80 L C 0.071 176.795 176.870 -0.243 0.000 1.051 80 L CA -0.399 54.346 54.840 -0.158 0.000 0.824 80 L CB 0.508 42.456 42.059 -0.184 0.000 1.206 80 L HN 0.390 nan 8.230 nan 0.000 0.429 81 K N 4.806 125.054 120.400 -0.254 0.000 2.201 81 K HA 0.391 4.711 4.320 -0.000 0.000 0.278 81 K C -1.390 174.999 176.600 -0.352 0.000 1.027 81 K CA -0.436 55.747 56.287 -0.173 0.000 0.909 81 K CB 0.829 33.297 32.500 -0.052 0.000 1.062 81 K HN 0.271 nan 8.250 nan 0.000 0.465 82 F N 2.657 122.625 119.950 0.030 0.000 2.427 82 F HA 0.287 4.814 4.527 0.000 0.000 0.346 82 F C -0.010 175.823 175.800 0.056 0.000 1.120 82 F CA -0.650 57.373 58.000 0.038 0.000 1.033 82 F CB 1.722 40.742 39.000 0.032 0.000 1.126 82 F HN 0.438 nan 8.300 nan 0.000 0.462 83 E N 3.900 124.219 120.200 0.197 0.000 2.141 83 E HA 0.280 4.630 4.350 -0.000 0.000 0.259 83 E C -1.466 175.235 176.600 0.167 0.000 0.883 83 E CA -0.506 55.983 56.400 0.147 0.000 0.744 83 E CB 1.612 31.349 29.700 0.062 0.000 1.150 83 E HN 0.472 nan 8.360 nan 0.000 0.420 84 F N 1.902 121.885 119.950 0.056 0.000 2.495 84 F HA 0.399 4.926 4.527 0.000 0.000 0.327 84 F C -0.548 175.257 175.800 0.007 0.000 1.103 84 F CA -0.363 57.657 58.000 0.033 0.000 0.949 84 F CB 1.700 40.708 39.000 0.014 0.000 1.142 84 F HN 0.106 nan 8.300 nan 0.000 0.457 85 T N 4.045 118.259 114.554 -0.568 0.000 2.809 85 T HA 0.316 4.666 4.350 -0.000 0.000 0.284 85 T C -0.494 174.035 174.700 -0.285 0.000 0.992 85 T CA -0.477 61.474 62.100 -0.248 0.000 0.957 85 T CB 1.288 70.043 68.868 -0.188 0.000 0.942 85 T HN 0.544 nan 8.240 nan 0.000 0.439 86 T N 3.073 117.658 114.554 0.052 0.000 2.837 86 T HA 0.524 4.874 4.350 -0.000 0.000 0.285 86 T C -0.090 174.625 174.700 0.025 0.000 0.984 86 T CA -0.447 61.731 62.100 0.130 0.000 1.049 86 T CB 0.903 69.870 68.868 0.164 0.000 0.947 86 T HN 0.308 nan 8.240 nan 0.000 0.472 87 V N 4.134 124.061 119.914 0.022 0.000 2.417 87 V HA 0.433 4.552 4.120 -0.000 0.000 0.291 87 V C -0.255 175.869 176.094 0.050 0.000 1.024 87 V CA -0.758 61.560 62.300 0.029 0.000 0.861 87 V CB 1.781 33.613 31.823 0.015 0.000 0.985 87 V HN 0.678 nan 8.190 nan 0.000 0.436 88 V N 6.895 126.867 119.914 0.096 0.000 2.313 88 V HA 0.352 4.472 4.120 -0.000 0.000 0.278 88 V C -2.202 174.033 176.094 0.235 0.000 1.017 88 V CA -1.810 60.587 62.300 0.163 0.000 0.823 88 V CB 1.336 33.276 31.823 0.196 0.000 1.010 88 V HN 0.758 nan 8.190 nan 0.000 0.443 89 P HA 0.122 nan 4.420 nan 0.000 0.266 89 P C 0.951 178.163 177.300 -0.147 0.000 1.193 89 P CA -0.101 63.005 63.100 0.009 0.000 0.770 89 P CB 0.682 32.382 31.700 -0.000 0.000 0.836 90 R N 2.121 122.363 120.500 -0.430 0.000 2.139 90 R HA -0.171 4.169 4.340 -0.000 0.000 0.243 90 R C 0.477 176.398 176.300 -0.632 0.000 1.145 90 R CA 1.697 57.196 56.100 -1.001 0.000 0.976 90 R CB -0.126 29.766 30.300 -0.681 0.000 0.866 90 R HN 0.508 nan 8.270 nan 0.000 0.449 91 D N 0.173 120.414 120.400 -0.266 0.000 2.369 91 D HA -0.038 4.602 4.640 -0.000 0.000 0.211 91 D C -0.328 175.962 176.300 -0.017 0.000 1.077 91 D CA -0.033 53.894 54.000 -0.121 0.000 0.842 91 D CB -0.043 40.707 40.800 -0.083 0.000 0.947 91 D HN 0.263 nan 8.370 nan 0.000 0.509 92 D N 2.597 123.016 120.400 0.032 0.000 2.533 92 D HA -0.053 4.587 4.640 -0.000 0.000 0.236 92 D C -1.173 175.218 176.300 0.151 0.000 1.137 92 D CA -1.079 52.993 54.000 0.120 0.000 0.867 92 D CB 1.928 42.849 40.800 0.202 0.000 1.170 92 D HN -0.024 nan 8.370 nan 0.000 0.474 93 P HA -0.147 nan 4.420 nan 0.000 0.221 93 P C 0.653 178.001 177.300 0.081 0.000 1.145 93 P CA 1.045 64.194 63.100 0.082 0.000 0.795 93 P CB 0.393 32.126 31.700 0.055 0.000 0.775 94 Q N -2.232 117.639 119.800 0.119 0.000 2.282 94 Q HA 0.123 4.463 4.340 -0.000 0.000 0.206 94 Q C 1.567 177.602 176.000 0.057 0.000 0.878 94 Q CA -0.265 55.531 55.803 -0.011 0.000 0.944 94 Q CB -0.596 28.087 28.738 -0.091 0.000 1.100 94 Q HN 0.275 nan 8.270 nan 0.000 0.509 95 F N 2.632 122.644 119.950 0.102 0.000 2.069 95 F HA -0.235 4.292 4.527 -0.000 0.000 0.298 95 F C 1.367 177.227 175.800 0.099 0.000 1.113 95 F CA 1.813 59.912 58.000 0.164 0.000 1.214 95 F CB 0.170 39.234 39.000 0.107 0.000 0.978 95 F HN 0.023 nan 8.300 nan 0.000 0.474 96 D N -0.002 120.457 120.400 0.098 0.000 2.149 96 D HA -0.248 4.392 4.640 -0.000 0.000 0.198 96 D C 2.054 178.271 176.300 -0.138 0.000 0.990 96 D CA 1.455 55.427 54.000 -0.047 0.000 0.839 96 D CB -0.835 40.005 40.800 0.067 0.000 0.948 96 D HN 0.511 nan 8.370 nan 0.000 0.460 97 N N -0.355 118.247 118.700 -0.163 0.000 2.142 97 N HA -0.154 4.586 4.740 -0.000 0.000 0.186 97 N C 1.875 177.261 175.510 -0.208 0.000 1.023 97 N CA 0.657 53.579 53.050 -0.214 0.000 0.852 97 N CB -0.019 38.276 38.487 -0.319 0.000 0.998 97 N HN 0.243 nan 8.380 nan 0.000 0.424 98 Y N 0.673 120.921 120.300 -0.088 0.000 2.181 98 Y HA -0.136 4.414 4.550 -0.000 0.000 0.288 98 Y C 2.568 178.391 175.900 -0.129 0.000 1.146 98 Y CA 0.650 58.702 58.100 -0.081 0.000 1.164 98 Y CB -0.196 38.217 38.460 -0.078 0.000 0.982 98 Y HN -0.090 nan 8.280 nan 0.000 0.515 99 V N 0.449 120.285 119.914 -0.131 0.000 2.295 99 V HA -0.333 3.787 4.120 -0.000 0.000 0.246 99 V C 2.314 178.354 176.094 -0.090 0.000 1.049 99 V CA 2.177 64.358 62.300 -0.197 0.000 1.024 99 V CB -0.569 30.994 31.823 -0.433 0.000 0.648 99 V HN 0.328 nan 8.190 nan 0.000 0.447 100 K N 0.145 120.492 120.400 -0.089 0.000 2.032 100 K HA -0.180 4.140 4.320 -0.000 0.000 0.209 100 K C 2.038 178.623 176.600 -0.025 0.000 1.048 100 K CA 1.891 58.147 56.287 -0.052 0.000 0.927 100 K CB -0.309 32.159 32.500 -0.053 0.000 0.712 100 K HN 0.434 nan 8.250 nan 0.000 0.441 101 I N 0.824 121.399 120.570 0.009 0.000 2.208 101 I HA -0.380 3.790 4.170 -0.000 0.000 0.245 101 I C 2.461 178.601 176.117 0.039 0.000 1.097 101 I CA 1.001 62.332 61.300 0.052 0.000 1.363 101 I CB -0.396 37.689 38.000 0.142 0.000 1.051 101 I HN 0.348 nan 8.210 nan 0.000 0.413 102 C N 0.725 120.080 119.300 0.093 0.000 2.398 102 C HA -0.205 4.255 4.460 -0.000 0.000 0.276 102 C C 2.482 177.446 174.990 -0.043 0.000 1.222 102 C CA 0.919 59.974 59.018 0.063 0.000 1.746 102 C CB -1.105 26.700 27.740 0.109 0.000 2.039 102 C HN 0.529 nan 8.230 nan 0.000 0.470 103 D N 0.302 120.680 120.400 -0.037 0.000 2.133 103 D HA -0.171 4.469 4.640 -0.000 0.000 0.192 103 D C 2.282 178.537 176.300 -0.075 0.000 1.001 103 D CA 1.497 55.468 54.000 -0.048 0.000 0.844 103 D CB -0.541 40.236 40.800 -0.038 0.000 0.944 103 D HN 0.642 nan 8.370 nan 0.000 0.447 104 Q N -0.854 118.893 119.800 -0.088 0.000 2.049 104 Q HA -0.043 4.297 4.340 -0.000 0.000 0.198 104 Q C 2.271 178.162 176.000 -0.181 0.000 0.971 104 Q CA 1.167 56.906 55.803 -0.106 0.000 0.833 104 Q CB 0.037 28.724 28.738 -0.084 0.000 0.896 104 Q HN 0.321 nan 8.270 nan 0.000 0.434 105 C N -0.457 118.653 119.300 -0.316 0.000 2.611 105 C HA 0.187 4.647 4.460 -0.000 0.000 0.282 105 C C 0.926 175.537 174.990 -0.631 0.000 1.321 105 C CA -0.609 58.062 59.018 -0.579 0.000 1.747 105 C CB 0.304 27.438 27.740 -1.011 0.000 2.124 105 C HN 0.123 nan 8.230 nan 0.000 0.531 106 V N 3.339 122.976 119.914 -0.462 0.000 2.446 106 V HA 0.156 4.276 4.120 -0.000 0.000 0.276 106 V C 0.068 176.085 176.094 -0.127 0.000 1.030 106 V CA 0.938 63.099 62.300 -0.230 0.000 1.033 106 V CB 0.035 31.831 31.823 -0.046 0.000 0.993 106 V HN 0.546 nan 8.190 nan 0.000 0.477 107 D N 3.906 124.256 120.400 -0.084 0.000 2.945 107 D HA -0.163 4.477 4.640 -0.000 0.000 0.225 107 D C 1.426 177.687 176.300 -0.065 0.000 1.158 107 D CA 1.326 55.298 54.000 -0.046 0.000 0.805 107 D CB -1.160 39.627 40.800 -0.023 0.000 1.098 107 D HN 0.826 nan 8.370 nan 0.000 0.426 108 G N -0.291 108.445 108.800 -0.108 0.000 2.985 108 G HA2 0.143 4.103 3.960 -0.000 0.000 0.209 108 G HA3 0.143 4.103 3.960 -0.000 0.000 0.209 108 G C 0.804 175.665 174.900 -0.064 0.000 1.165 108 G CA 0.395 45.434 45.100 -0.101 0.000 0.776 108 G HN 0.419 nan 8.290 nan 0.000 0.541 109 V N 0.638 120.525 119.914 -0.045 0.000 2.720 109 V HA 0.378 4.498 4.120 -0.000 0.000 0.307 109 V C 1.568 177.652 176.094 -0.017 0.000 1.071 109 V CA 1.890 64.177 62.300 -0.021 0.000 1.199 109 V CB 0.599 32.421 31.823 -0.002 0.000 0.900 109 V HN 1.154 nan 8.190 nan 0.000 0.494 110 G N 3.690 112.483 108.800 -0.011 0.000 2.195 110 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.246 110 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.246 110 G C 0.336 175.228 174.900 -0.014 0.000 0.984 110 G CA 0.764 45.858 45.100 -0.009 0.000 0.633 110 G HN 1.816 nan 8.290 nan 0.000 0.525 111 T N -2.071 112.471 114.554 -0.022 0.000 2.930 111 T HA 0.823 5.173 4.350 -0.000 0.000 0.290 111 T C -0.327 174.358 174.700 -0.025 0.000 1.052 111 T CA -0.748 61.338 62.100 -0.024 0.000 1.017 111 T CB 2.493 71.343 68.868 -0.031 0.000 1.137 111 T HN 0.509 nan 8.240 nan 0.000 0.511 112 R N 1.037 121.524 120.500 -0.022 0.000 2.744 112 R HA 0.656 4.996 4.340 -0.000 0.000 0.279 112 R C -2.644 173.643 176.300 -0.022 0.000 0.977 112 R CA -1.936 54.151 56.100 -0.020 0.000 0.906 112 R CB 1.654 31.947 30.300 -0.012 0.000 1.197 112 R HN 0.571 nan 8.270 nan 0.000 0.463 113 P HA 0.431 nan 4.420 nan 0.000 0.279 113 P C -0.996 176.295 177.300 -0.016 0.000 1.252 113 P CA -0.496 62.590 63.100 -0.022 0.000 0.811 113 P CB 1.377 33.063 31.700 -0.024 0.000 1.035 114 K N 0.000 120.391 120.400 -0.015 0.000 2.780 114 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 114 K CA 0.000 56.279 56.287 -0.012 0.000 0.838 114 K CB 0.000 32.494 32.500 -0.010 0.000 1.064 114 K HN 0.000 nan 8.250 nan 0.000 0.543