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 2v76_1_A DATA FIRST_RESID 2 DATA SEQUENCE PLGSQFWVTV QRTEAAERCG LHGSYVLRVE AERLTLLTVG XXXXILEPLL DATA SEQUENCE SWPYTLLRRY GRDKVMFSFE AGRRCPSGPG TFTFQTAQGN DIFQAVETAI DATA SEQUENCE HRQ 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.273 177.300 -0.045 0.000 1.155 2 P CA 0.000 63.075 63.100 -0.041 0.000 0.800 2 P CB 0.000 31.679 31.700 -0.035 0.000 0.726 3 L N -0.442 120.748 121.223 -0.056 0.000 2.509 3 L HA 0.522 4.861 4.340 -0.001 0.000 0.222 3 L C 0.987 177.820 176.870 -0.062 0.000 1.123 3 L CA 1.013 55.817 54.840 -0.060 0.000 0.856 3 L CB -0.001 42.017 42.059 -0.068 0.000 0.985 3 L HN 0.318 nan 8.230 nan 0.000 0.456 4 G N -1.335 107.426 108.800 -0.065 0.000 2.355 4 G HA2 -0.106 3.853 3.960 -0.001 0.000 0.619 4 G HA3 -0.106 3.853 3.960 -0.001 0.000 0.619 4 G C -0.881 173.960 174.900 -0.098 0.000 1.337 4 G CA -0.837 44.228 45.100 -0.059 0.000 0.993 4 G HN -0.127 nan 8.290 nan 0.000 0.599 5 S N 0.435 116.080 115.700 -0.091 0.000 2.564 5 S HA 0.546 5.016 4.470 -0.001 0.000 0.278 5 S C 0.174 174.582 174.600 -0.319 0.000 1.333 5 S CA -0.136 57.936 58.200 -0.213 0.000 1.048 5 S CB 1.258 64.394 63.200 -0.106 0.000 0.900 5 S HN 0.607 nan 8.310 nan 0.000 0.505 6 Q N 1.084 120.523 119.800 -0.601 0.000 2.375 6 Q HA 0.619 4.958 4.340 -0.001 0.000 0.271 6 Q C -1.590 173.922 176.000 -0.814 0.000 1.074 6 Q CA -0.434 55.063 55.803 -0.510 0.000 0.808 6 Q CB 1.906 30.416 28.738 -0.380 0.000 1.327 6 Q HN 0.605 nan 8.270 nan 0.000 0.441 7 F N 0.134 119.942 119.950 -0.236 0.000 2.574 7 F HA 0.371 4.898 4.527 -0.001 0.000 0.313 7 F C -1.031 174.674 175.800 -0.158 0.000 1.130 7 F CA -0.750 57.161 58.000 -0.148 0.000 0.936 7 F CB 1.226 40.161 39.000 -0.109 0.000 1.219 7 F HN 0.478 nan 8.300 nan 0.000 0.445 8 W N 3.885 125.285 121.300 0.167 0.000 2.266 8 W HA 0.573 5.232 4.660 -0.001 0.000 0.317 8 W C -0.317 176.300 176.519 0.163 0.000 1.310 8 W CA -0.463 56.962 57.345 0.134 0.000 1.207 8 W CB 1.165 30.680 29.460 0.092 0.000 1.199 8 W HN 0.365 nan 8.180 nan 0.000 0.544 9 V N 0.405 120.594 119.914 0.459 0.000 3.130 9 V HA 0.778 4.897 4.120 -0.001 0.000 0.310 9 V C -0.587 175.790 176.094 0.472 0.000 1.158 9 V CA -1.032 61.503 62.300 0.392 0.000 1.029 9 V CB 1.937 33.918 31.823 0.264 0.000 1.057 9 V HN 0.325 nan 8.190 nan 0.000 0.436 10 T N 1.675 116.500 114.554 0.453 0.000 2.840 10 T HA 0.511 4.860 4.350 -0.001 0.000 0.287 10 T C -0.482 174.472 174.700 0.423 0.000 0.991 10 T CA -0.253 62.088 62.100 0.400 0.000 0.964 10 T CB 1.481 70.492 68.868 0.239 0.000 0.954 10 T HN 0.960 nan 8.240 nan 0.000 0.438 11 V N 4.075 124.260 119.914 0.452 0.000 2.843 11 V HA 0.238 4.358 4.120 -0.001 0.000 0.305 11 V C 0.021 176.123 176.094 0.012 0.000 1.065 11 V CA 0.271 62.658 62.300 0.146 0.000 1.116 11 V CB 1.146 33.054 31.823 0.142 0.000 0.968 11 V HN 0.825 nan 8.190 nan 0.000 0.487 12 Q N 3.945 123.654 119.800 -0.152 0.000 2.215 12 Q HA 0.448 4.788 4.340 -0.001 0.000 0.256 12 Q C -0.432 175.478 176.000 -0.150 0.000 0.972 12 Q CA -0.845 54.895 55.803 -0.104 0.000 0.889 12 Q CB 1.707 30.378 28.738 -0.111 0.000 1.281 12 Q HN 0.685 nan 8.270 nan 0.000 0.456 13 R N 1.116 121.562 120.500 -0.090 0.000 2.316 13 R HA 0.158 4.498 4.340 -0.001 0.000 0.314 13 R C -0.596 175.613 176.300 -0.152 0.000 1.069 13 R CA 0.463 56.506 56.100 -0.095 0.000 0.959 13 R CB 0.293 30.576 30.300 -0.027 0.000 0.987 13 R HN 0.723 nan 8.270 nan 0.000 0.446 14 T N -1.198 113.230 114.554 -0.210 0.000 2.841 14 T HA 0.135 4.485 4.350 -0.001 0.000 0.296 14 T C 0.824 175.385 174.700 -0.231 0.000 1.166 14 T CA -0.975 60.976 62.100 -0.247 0.000 1.007 14 T CB 1.608 70.250 68.868 -0.377 0.000 1.253 14 T HN 0.649 nan 8.240 nan 0.000 0.511 15 E N 0.465 120.538 120.200 -0.212 0.000 2.058 15 E HA -0.161 4.188 4.350 -0.001 0.000 0.194 15 E C 2.210 178.685 176.600 -0.208 0.000 0.997 15 E CA 1.538 57.839 56.400 -0.164 0.000 0.801 15 E CB -0.515 29.108 29.700 -0.129 0.000 0.746 15 E HN 0.750 nan 8.360 nan 0.000 0.450 16 A N 1.082 123.686 122.820 -0.361 0.000 1.930 16 A HA -0.040 4.280 4.320 -0.001 0.000 0.217 16 A C 2.383 179.733 177.584 -0.390 0.000 1.175 16 A CA 1.696 53.474 52.037 -0.431 0.000 0.627 16 A CB -0.701 17.835 19.000 -0.773 0.000 0.815 16 A HN 0.428 nan 8.150 nan 0.000 0.443 17 A N -0.329 122.179 122.820 -0.519 0.000 1.902 17 A HA -0.150 4.169 4.320 -0.001 0.000 0.217 17 A C 1.965 179.465 177.584 -0.139 0.000 1.181 17 A CA 1.637 53.534 52.037 -0.233 0.000 0.623 17 A CB -0.402 18.420 19.000 -0.298 0.000 0.818 17 A HN 0.483 nan 8.150 nan 0.000 0.443 18 E N -0.453 119.670 120.200 -0.128 0.000 2.072 18 E HA -0.202 4.148 4.350 -0.001 0.000 0.191 18 E C 2.196 178.813 176.600 0.029 0.000 0.985 18 E CA 1.204 57.592 56.400 -0.020 0.000 0.801 18 E CB -0.360 29.345 29.700 0.008 0.000 0.750 18 E HN 0.688 nan 8.360 nan 0.000 0.452 19 R N 0.386 120.888 120.500 0.004 0.000 2.127 19 R HA -0.108 4.231 4.340 -0.001 0.000 0.238 19 R C 1.798 178.144 176.300 0.076 0.000 1.134 19 R CA 1.550 57.673 56.100 0.039 0.000 0.975 19 R CB -0.169 30.147 30.300 0.026 0.000 0.865 19 R HN 0.131 nan 8.270 nan 0.000 0.447 20 C N 0.250 119.609 119.300 0.098 0.000 2.697 20 C HA 0.329 4.789 4.460 -0.001 0.000 0.267 20 C C 1.148 176.206 174.990 0.113 0.000 1.278 20 C CA 0.260 59.358 59.018 0.134 0.000 1.708 20 C CB -0.528 27.362 27.740 0.250 0.000 1.860 20 C HN 0.811 nan 8.230 nan 0.000 0.589 21 G N 1.311 110.174 108.800 0.104 0.000 2.198 21 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.260 21 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.260 21 G C -0.105 174.873 174.900 0.130 0.000 1.025 21 G CA -0.164 45.049 45.100 0.190 0.000 0.769 21 G HN 0.577 nan 8.290 nan 0.000 0.507 22 L N 0.366 121.508 121.223 -0.136 0.000 2.290 22 L HA 0.638 4.978 4.340 -0.001 0.000 0.284 22 L C 0.425 177.029 176.870 -0.444 0.000 1.078 22 L CA -0.509 54.285 54.840 -0.075 0.000 0.815 22 L CB 0.821 42.845 42.059 -0.059 0.000 1.162 22 L HN 0.316 nan 8.230 nan 0.000 0.435 23 H N 1.529 120.880 119.070 0.469 0.000 3.029 23 H HA 0.594 5.150 4.556 -0.001 0.000 0.358 23 H C 0.374 175.845 175.328 0.239 0.000 1.129 23 H CA 0.189 56.410 56.048 0.289 0.000 1.230 23 H CB 1.907 31.768 29.762 0.166 0.000 1.827 23 H HN 0.775 nan 8.280 nan 0.000 0.530 24 G N 0.860 109.819 108.800 0.265 0.000 2.512 24 G HA2 -0.225 3.735 3.960 -0.001 0.000 0.240 24 G HA3 -0.225 3.735 3.960 -0.001 0.000 0.240 24 G C -0.303 174.628 174.900 0.051 0.000 1.246 24 G CA -0.176 44.987 45.100 0.105 0.000 0.919 24 G HN 0.864 nan 8.290 nan 0.000 0.577 25 S N -0.504 115.119 115.700 -0.128 0.000 2.541 25 S HA 0.827 5.296 4.470 -0.001 0.000 0.283 25 S C -0.797 173.691 174.600 -0.188 0.000 1.196 25 S CA -0.225 57.985 58.200 0.016 0.000 1.062 25 S CB 0.783 64.001 63.200 0.030 0.000 1.009 25 S HN 0.878 nan 8.310 nan 0.000 0.502 26 Y N 1.062 121.638 120.300 0.460 0.000 2.655 26 Y HA 0.481 5.030 4.550 -0.001 0.000 0.336 26 Y C -0.453 175.514 175.900 0.112 0.000 1.154 26 Y CA -1.019 57.268 58.100 0.312 0.000 1.055 26 Y CB 1.457 40.058 38.460 0.236 0.000 1.295 26 Y HN 0.390 nan 8.280 nan 0.000 0.465 27 V N 2.979 122.854 119.914 -0.065 0.000 2.407 27 V HA 0.325 4.445 4.120 -0.001 0.000 0.278 27 V C -0.815 175.196 176.094 -0.138 0.000 1.037 27 V CA -0.552 61.523 62.300 -0.374 0.000 0.900 27 V CB 1.308 32.733 31.823 -0.663 0.000 0.983 27 V HN 0.483 nan 8.190 nan 0.000 0.459 28 L N 6.624 127.771 121.223 -0.126 0.000 2.272 28 L HA 0.568 4.908 4.340 -0.001 0.000 0.289 28 L C -0.068 176.771 176.870 -0.051 0.000 1.032 28 L CA 0.060 54.828 54.840 -0.121 0.000 0.810 28 L CB 1.049 42.963 42.059 -0.242 0.000 1.205 28 L HN 0.653 nan 8.230 nan 0.000 0.422 29 R N 4.371 124.833 120.500 -0.063 0.000 2.445 29 R HA 0.581 4.921 4.340 -0.001 0.000 0.308 29 R C -1.653 174.626 176.300 -0.034 0.000 0.961 29 R CA -0.679 55.386 56.100 -0.057 0.000 0.862 29 R CB 1.575 31.817 30.300 -0.097 0.000 1.144 29 R HN 0.516 nan 8.270 nan 0.000 0.447 30 V N 5.297 125.218 119.914 0.011 0.000 2.320 30 V HA 0.193 4.312 4.120 -0.001 0.000 0.265 30 V C 0.169 176.285 176.094 0.038 0.000 1.048 30 V CA -0.259 62.064 62.300 0.038 0.000 0.865 30 V CB 0.769 32.624 31.823 0.053 0.000 1.043 30 V HN 0.806 nan 8.190 nan 0.000 0.474 31 E N 2.780 122.992 120.200 0.020 0.000 2.302 31 E HA 0.576 4.925 4.350 -0.001 0.000 0.255 31 E C 1.351 177.996 176.600 0.076 0.000 1.099 31 E CA -0.206 56.189 56.400 -0.008 0.000 0.929 31 E CB 1.097 30.746 29.700 -0.087 0.000 1.203 31 E HN 0.519 nan 8.360 nan 0.000 0.459 32 A N 1.115 123.957 122.820 0.036 0.000 1.940 32 A HA -0.196 4.123 4.320 -0.001 0.000 0.219 32 A C 1.624 179.317 177.584 0.181 0.000 1.176 32 A CA 2.061 54.148 52.037 0.084 0.000 0.631 32 A CB -0.285 18.731 19.000 0.026 0.000 0.814 32 A HN 0.645 nan 8.150 nan 0.000 0.446 33 E N -0.774 119.432 120.200 0.009 0.000 2.641 33 E HA 0.106 4.455 4.350 -0.001 0.000 0.224 33 E C 0.180 176.390 176.600 -0.650 0.000 0.951 33 E CA -0.056 56.300 56.400 -0.073 0.000 1.102 33 E CB -0.031 29.639 29.700 -0.049 0.000 1.091 33 E HN 0.786 nan 8.360 nan 0.000 0.507 34 R N -0.119 119.806 120.500 -0.959 0.000 2.712 34 R HA 0.526 4.866 4.340 -0.001 0.000 0.272 34 R C -1.277 174.575 176.300 -0.746 0.000 1.032 34 R CA -0.911 54.570 56.100 -1.031 0.000 0.874 34 R CB 0.533 30.561 30.300 -0.454 0.000 1.256 34 R HN -0.057 nan 8.270 nan 0.000 0.468 35 L N 0.995 121.933 121.223 -0.475 0.000 2.343 35 L HA 0.543 4.883 4.340 -0.001 0.000 0.275 35 L C -0.341 176.522 176.870 -0.012 0.000 1.056 35 L CA -0.666 54.072 54.840 -0.169 0.000 0.804 35 L CB 2.086 44.010 42.059 -0.225 0.000 1.203 35 L HN 0.706 nan 8.230 nan 0.000 0.440 36 T N 2.927 117.477 114.554 -0.007 0.000 2.886 36 T HA 0.484 4.833 4.350 -0.001 0.000 0.292 36 T C -0.917 173.812 174.700 0.049 0.000 1.012 36 T CA -0.446 61.642 62.100 -0.019 0.000 0.982 36 T CB 2.060 70.871 68.868 -0.096 0.000 1.018 36 T HN 0.197 nan 8.240 nan 0.000 0.451 37 L N 3.981 125.248 121.223 0.073 0.000 2.282 37 L HA 0.729 5.069 4.340 -0.001 0.000 0.288 37 L C -1.552 175.330 176.870 0.021 0.000 1.033 37 L CA -0.379 54.506 54.840 0.074 0.000 0.807 37 L CB 0.600 42.754 42.059 0.159 0.000 1.209 37 L HN 0.534 nan 8.230 nan 0.000 0.423 38 L N 3.724 124.983 121.223 0.060 0.000 2.354 38 L HA 0.751 5.091 4.340 -0.001 0.000 0.264 38 L C 0.050 177.053 176.870 0.223 0.000 1.008 38 L CA -0.279 54.605 54.840 0.074 0.000 0.819 38 L CB 2.220 44.264 42.059 -0.026 0.000 1.339 38 L HN 0.548 nan 8.230 nan 0.000 0.420 39 T N 0.116 114.800 114.554 0.217 0.000 2.907 39 T HA 0.670 5.020 4.350 -0.001 0.000 0.290 39 T C -0.954 173.838 174.700 0.153 0.000 1.066 39 T CA -0.496 61.748 62.100 0.241 0.000 1.012 39 T CB 1.553 70.597 68.868 0.293 0.000 1.184 39 T HN 0.243 nan 8.240 nan 0.000 0.522 40 V N 2.983 122.997 119.914 0.167 0.000 2.555 40 V HA 0.511 4.631 4.120 -0.001 0.000 0.286 40 V C 1.336 177.487 176.094 0.095 0.000 1.044 40 V CA -0.080 62.303 62.300 0.138 0.000 1.026 40 V CB 0.716 32.634 31.823 0.158 0.000 0.981 40 V HN 1.004 nan 8.190 nan 0.000 0.480 47 L N 1.792 123.033 121.223 0.030 0.000 2.410 47 L HA 0.343 4.683 4.340 -0.001 0.000 0.273 47 L C 0.186 177.062 176.870 0.010 0.000 1.144 47 L CA 0.239 55.088 54.840 0.015 0.000 0.863 47 L CB 0.219 42.256 42.059 -0.036 0.000 1.140 47 L HN 0.506 nan 8.230 nan 0.000 0.463 48 E N 5.215 125.432 120.200 0.027 0.000 2.210 48 E HA 0.365 4.715 4.350 -0.001 0.000 0.266 48 E C -2.412 174.198 176.600 0.016 0.000 0.883 48 E CA -1.967 54.445 56.400 0.020 0.000 0.761 48 E CB 2.105 31.826 29.700 0.035 0.000 1.156 48 E HN 0.338 nan 8.360 nan 0.000 0.412 49 P HA 0.101 nan 4.420 nan 0.000 0.279 49 P C -0.136 177.142 177.300 -0.037 0.000 1.239 49 P CA -0.056 63.022 63.100 -0.036 0.000 0.789 49 P CB 1.465 33.125 31.700 -0.067 0.000 0.933 50 L N 1.642 122.833 121.223 -0.053 0.000 2.519 50 L HA 0.328 4.667 4.340 -0.001 0.000 0.194 50 L C 0.764 177.526 176.870 -0.179 0.000 1.072 50 L CA 0.481 55.280 54.840 -0.068 0.000 0.845 50 L CB 0.067 42.116 42.059 -0.017 0.000 1.138 50 L HN 0.268 nan 8.230 nan 0.000 0.487 51 L N -1.166 119.873 121.223 -0.306 0.000 2.434 51 L HA 0.478 4.818 4.340 -0.001 0.000 0.260 51 L C -1.116 175.305 176.870 -0.749 0.000 0.983 51 L CA -0.272 54.198 54.840 -0.618 0.000 0.820 51 L CB 2.500 44.001 42.059 -0.930 0.000 1.361 51 L HN -0.135 nan 8.230 nan 0.000 0.410 52 S N 0.544 115.746 115.700 -0.830 0.000 2.541 52 S HA 0.622 5.091 4.470 -0.001 0.000 0.280 52 S C -1.830 172.357 174.600 -0.688 0.000 1.112 52 S CA -0.631 57.208 58.200 -0.603 0.000 0.925 52 S CB 1.823 64.829 63.200 -0.323 0.000 1.067 52 S HN 0.413 nan 8.310 nan 0.000 0.479 53 W N 2.744 123.889 121.300 -0.258 0.000 2.499 53 W HA 0.319 4.978 4.660 -0.001 0.000 0.320 53 W C -3.047 173.275 176.519 -0.329 0.000 1.010 53 W CA -2.297 54.904 57.345 -0.240 0.000 1.267 53 W CB 1.188 30.485 29.460 -0.273 0.000 1.316 53 W HN 0.364 nan 8.180 nan 0.000 0.431 54 P HA -0.056 nan 4.420 nan 0.000 0.268 54 P C 0.628 177.867 177.300 -0.103 0.000 1.204 54 P CA 0.344 63.338 63.100 -0.176 0.000 0.768 54 P CB 0.618 32.271 31.700 -0.079 0.000 0.842 55 Y N 1.159 121.443 120.300 -0.027 0.000 2.193 55 Y HA -0.245 4.305 4.550 -0.001 0.000 0.285 55 Y C 2.477 178.386 175.900 0.016 0.000 1.166 55 Y CA 2.126 60.204 58.100 -0.037 0.000 1.181 55 Y CB -2.198 36.222 38.460 -0.066 0.000 0.976 55 Y HN 0.364 nan 8.280 nan 0.000 0.520 56 T N -2.465 112.181 114.554 0.153 0.000 3.051 56 T HA -0.091 4.258 4.350 -0.001 0.000 0.269 56 T C 1.405 176.168 174.700 0.105 0.000 1.127 56 T CA 1.048 63.215 62.100 0.112 0.000 1.107 56 T CB -0.538 68.373 68.868 0.071 0.000 0.898 56 T HN 0.374 nan 8.240 nan 0.000 0.517 57 L N 0.012 121.302 121.223 0.112 0.000 2.693 57 L HA 0.448 4.787 4.340 -0.001 0.000 0.235 57 L C 0.321 177.295 176.870 0.174 0.000 1.127 57 L CA -0.278 54.638 54.840 0.126 0.000 0.914 57 L CB 0.086 42.213 42.059 0.114 0.000 1.193 57 L HN 0.205 nan 8.230 nan 0.000 0.502 58 L N -0.022 121.312 121.223 0.186 0.000 2.326 58 L HA 0.246 4.586 4.340 -0.001 0.000 0.278 58 L C 1.302 178.291 176.870 0.198 0.000 1.092 58 L CA -0.171 54.801 54.840 0.220 0.000 0.810 58 L CB 1.441 43.638 42.059 0.230 0.000 1.153 58 L HN 0.144 nan 8.230 nan 0.000 0.439 59 R N 1.939 122.554 120.500 0.191 0.000 2.075 59 R HA 0.082 4.421 4.340 -0.001 0.000 0.226 59 R C -0.002 176.375 176.300 0.129 0.000 1.114 59 R CA 0.791 56.975 56.100 0.139 0.000 0.972 59 R CB 0.149 30.515 30.300 0.110 0.000 0.869 59 R HN 0.640 nan 8.270 nan 0.000 0.437 60 R N -1.151 119.452 120.500 0.172 0.000 2.765 60 R HA 0.247 4.586 4.340 -0.001 0.000 0.277 60 R C -1.762 174.678 176.300 0.233 0.000 1.028 60 R CA -1.048 55.118 56.100 0.110 0.000 0.860 60 R CB 0.828 31.138 30.300 0.017 0.000 1.270 60 R HN 0.022 nan 8.270 nan 0.000 0.484 61 Y N -1.870 118.480 120.300 0.084 0.000 2.638 61 Y HA 0.901 5.450 4.550 -0.001 0.000 0.335 61 Y C -0.605 175.364 175.900 0.115 0.000 1.155 61 Y CA -0.614 57.514 58.100 0.047 0.000 1.046 61 Y CB 1.705 40.214 38.460 0.081 0.000 1.303 61 Y HN 1.105 nan 8.280 nan 0.000 0.460 62 G N 0.687 109.546 108.800 0.099 0.000 2.495 62 G HA2 0.651 4.611 3.960 -0.001 0.000 0.294 62 G HA3 0.651 4.611 3.960 -0.001 0.000 0.294 62 G C -2.220 172.679 174.900 -0.002 0.000 1.397 62 G CA -1.087 44.069 45.100 0.093 0.000 0.790 62 G HN 1.074 nan 8.290 nan 0.000 0.486 63 R N -0.362 120.117 120.500 -0.035 0.000 2.712 63 R HA 0.665 5.004 4.340 -0.001 0.000 0.272 63 R C -1.962 174.317 176.300 -0.035 0.000 1.032 63 R CA -0.430 55.701 56.100 0.051 0.000 0.874 63 R CB 1.789 32.239 30.300 0.250 0.000 1.256 63 R HN 0.733 nan 8.270 nan 0.000 0.468 64 D N 0.263 120.671 120.400 0.013 0.000 2.904 64 D HA 0.257 4.896 4.640 -0.001 0.000 0.290 64 D C -0.047 176.268 176.300 0.024 0.000 1.180 64 D CA -0.801 53.193 54.000 -0.010 0.000 1.065 64 D CB 0.630 41.419 40.800 -0.018 0.000 1.386 64 D HN 0.558 nan 8.370 nan 0.000 0.599 65 K N -0.780 119.630 120.400 0.017 0.000 2.525 65 K HA 0.111 4.431 4.320 -0.001 0.000 0.192 65 K C 1.215 177.844 176.600 0.048 0.000 1.029 65 K CA 0.915 57.220 56.287 0.030 0.000 1.029 65 K CB 0.116 32.628 32.500 0.019 0.000 0.814 65 K HN 0.360 nan 8.250 nan 0.000 0.503 66 V N -2.424 117.523 119.914 0.054 0.000 3.451 66 V HA 0.274 4.393 4.120 -0.001 0.000 0.288 66 V C -0.251 175.902 176.094 0.098 0.000 1.502 66 V CA -0.473 61.868 62.300 0.068 0.000 1.026 66 V CB -0.041 31.811 31.823 0.050 0.000 0.840 66 V HN 0.156 nan 8.190 nan 0.000 0.437 67 M N -0.779 118.888 119.600 0.112 0.000 2.721 67 M HA 0.821 5.300 4.480 -0.001 0.000 0.271 67 M C -1.655 174.792 176.300 0.244 0.000 1.259 67 M CA -0.885 54.514 55.300 0.165 0.000 0.835 67 M CB 1.847 34.509 32.600 0.103 0.000 1.689 67 M HN 0.033 nan 8.290 nan 0.000 0.470 68 F N 0.395 120.439 119.950 0.157 0.000 2.556 68 F HA 0.865 5.392 4.527 -0.001 0.000 0.314 68 F C -1.200 174.757 175.800 0.261 0.000 1.106 68 F CA -0.202 57.916 58.000 0.198 0.000 0.911 68 F CB 2.044 41.149 39.000 0.175 0.000 1.190 68 F HN 0.957 nan 8.300 nan 0.000 0.448 69 S N 5.755 121.062 115.700 -0.655 0.000 2.546 69 S HA 0.846 5.316 4.470 -0.001 0.000 0.274 69 S C -1.536 172.830 174.600 -0.391 0.000 1.121 69 S CA -0.432 57.541 58.200 -0.378 0.000 0.887 69 S CB 0.919 63.984 63.200 -0.225 0.000 1.094 69 S HN 0.702 nan 8.310 nan 0.000 0.474 70 F N 1.000 120.824 119.950 -0.209 0.000 2.626 70 F HA 0.798 5.325 4.527 -0.001 0.000 0.311 70 F C -0.823 174.974 175.800 -0.005 0.000 1.088 70 F CA -0.905 57.041 58.000 -0.089 0.000 0.949 70 F CB 1.358 40.325 39.000 -0.055 0.000 1.322 70 F HN 0.553 nan 8.300 nan 0.000 0.461 71 E N 1.612 121.961 120.200 0.249 0.000 2.199 71 E HA 0.697 5.047 4.350 -0.001 0.000 0.265 71 E C -1.344 175.440 176.600 0.308 0.000 0.882 71 E CA -1.130 55.372 56.400 0.171 0.000 0.759 71 E CB 1.850 31.601 29.700 0.086 0.000 1.148 71 E HN 1.032 nan 8.360 nan 0.000 0.412 72 A N 3.287 126.320 122.820 0.355 0.000 2.309 72 A HA 0.647 4.966 4.320 -0.001 0.000 0.298 72 A C 0.454 178.207 177.584 0.283 0.000 1.165 72 A CA 0.066 52.346 52.037 0.405 0.000 0.821 72 A CB 1.104 20.482 19.000 0.629 0.000 1.102 72 A HN 0.702 nan 8.150 nan 0.000 0.500 73 G N 0.310 109.253 108.800 0.240 0.000 2.621 73 G HA2 0.349 4.309 3.960 -0.001 0.000 0.271 73 G HA3 0.349 4.309 3.960 -0.001 0.000 0.271 73 G C 0.689 175.689 174.900 0.167 0.000 1.236 73 G CA -0.549 44.653 45.100 0.170 0.000 0.958 73 G HN 0.811 nan 8.290 nan 0.000 0.512 74 R N -0.858 119.713 120.500 0.118 0.000 2.148 74 R HA -0.031 4.309 4.340 -0.001 0.000 0.227 74 R C 2.514 178.870 176.300 0.093 0.000 1.103 74 R CA 0.908 57.068 56.100 0.100 0.000 0.983 74 R CB -0.036 30.306 30.300 0.070 0.000 0.874 74 R HN 0.416 nan 8.270 nan 0.000 0.451 75 R N -0.508 120.045 120.500 0.088 0.000 2.299 75 R HA 0.092 4.432 4.340 -0.001 0.000 0.197 75 R C 0.358 176.695 176.300 0.061 0.000 0.971 75 R CA -0.107 56.031 56.100 0.063 0.000 1.030 75 R CB 0.014 30.344 30.300 0.050 0.000 0.932 75 R HN 0.094 nan 8.270 nan 0.000 0.477 76 C N 1.813 121.177 119.300 0.108 0.000 2.662 76 C HA 0.081 4.540 4.460 -0.001 0.000 0.420 76 C C -0.738 174.263 174.990 0.018 0.000 1.314 76 C CA -1.375 57.694 59.018 0.084 0.000 1.963 76 C CB 1.130 29.028 27.740 0.264 0.000 2.686 76 C HN 0.260 nan 8.230 nan 0.000 0.609 77 P HA -0.137 nan 4.420 nan 0.000 0.217 77 P C 1.538 178.806 177.300 -0.053 0.000 1.148 77 P CA 1.873 64.913 63.100 -0.099 0.000 0.828 77 P CB -0.107 31.476 31.700 -0.195 0.000 0.783 78 S N -1.811 113.859 115.700 -0.050 0.000 2.507 78 S HA 0.200 4.669 4.470 -0.001 0.000 0.235 78 S C 1.198 175.948 174.600 0.249 0.000 0.988 78 S CA 0.410 58.700 58.200 0.150 0.000 0.944 78 S CB -1.391 62.041 63.200 0.387 0.000 0.762 78 S HN 0.420 nan 8.310 nan 0.000 0.526 79 G N 1.696 110.612 108.800 0.195 0.000 2.829 79 G HA2 -0.094 3.865 3.960 -0.001 0.000 0.628 79 G HA3 -0.094 3.865 3.960 -0.001 0.000 0.628 79 G C -3.093 171.973 174.900 0.277 0.000 1.412 79 G CA -0.535 44.678 45.100 0.189 0.000 0.864 79 G HN 0.426 nan 8.290 nan 0.000 0.544 80 P HA 0.598 nan 4.420 nan 0.000 0.276 80 P C 0.716 178.101 177.300 0.141 0.000 1.252 80 P CA 1.143 64.357 63.100 0.191 0.000 0.802 80 P CB 1.465 33.233 31.700 0.114 0.000 1.035 81 G N -0.276 108.591 108.800 0.111 0.000 2.347 81 G HA2 0.067 4.026 3.960 -0.001 0.000 0.341 81 G HA3 0.067 4.026 3.960 -0.001 0.000 0.341 81 G C -1.332 173.477 174.900 -0.152 0.000 1.287 81 G CA -0.745 44.316 45.100 -0.064 0.000 0.984 81 G HN 0.540 nan 8.290 nan 0.000 0.526 82 T N 0.747 115.091 114.554 -0.350 0.000 2.799 82 T HA 0.636 4.985 4.350 -0.001 0.000 0.286 82 T C -0.801 173.435 174.700 -0.773 0.000 0.973 82 T CA 0.257 62.120 62.100 -0.395 0.000 1.035 82 T CB 0.593 69.286 68.868 -0.291 0.000 0.932 82 T HN 0.418 nan 8.240 nan 0.000 0.469 83 F N 1.725 121.240 119.950 -0.724 0.000 2.477 83 F HA 0.479 5.006 4.527 -0.001 0.000 0.335 83 F C 0.711 175.990 175.800 -0.869 0.000 1.130 83 F CA -0.791 56.669 58.000 -0.900 0.000 0.948 83 F CB 1.979 40.243 39.000 -1.226 0.000 1.154 83 F HN 0.377 nan 8.300 nan 0.000 0.439 84 T N 3.848 117.984 114.554 -0.696 0.000 2.861 84 T HA 0.662 5.012 4.350 -0.001 0.000 0.287 84 T C -1.189 173.161 174.700 -0.583 0.000 1.003 84 T CA -0.666 61.168 62.100 -0.444 0.000 0.977 84 T CB 1.047 69.752 68.868 -0.272 0.000 0.996 84 T HN 0.208 nan 8.240 nan 0.000 0.448 85 F N 1.562 121.563 119.950 0.085 0.000 2.547 85 F HA 0.412 4.939 4.527 -0.001 0.000 0.316 85 F C 0.182 176.074 175.800 0.154 0.000 1.121 85 F CA -1.293 56.801 58.000 0.156 0.000 0.911 85 F CB 1.789 40.931 39.000 0.236 0.000 1.179 85 F HN 0.201 nan 8.300 nan 0.000 0.443 86 Q N 1.902 121.881 119.800 0.299 0.000 2.314 86 Q HA 0.475 4.814 4.340 -0.001 0.000 0.258 86 Q C -0.028 176.121 176.000 0.247 0.000 0.954 86 Q CA 0.075 56.010 55.803 0.221 0.000 0.890 86 Q CB 1.580 30.412 28.738 0.157 0.000 1.210 86 Q HN 0.785 nan 8.270 nan 0.000 0.410 87 T N -1.249 113.424 114.554 0.199 0.000 3.003 87 T HA 0.469 4.819 4.350 -0.001 0.000 0.354 87 T C -0.751 174.030 174.700 0.135 0.000 1.651 87 T CA 0.062 62.271 62.100 0.180 0.000 1.103 87 T CB 0.761 69.740 68.868 0.185 0.000 1.450 87 T HN 0.436 nan 8.240 nan 0.000 0.484 88 A N 2.301 125.193 122.820 0.120 0.000 2.275 88 A HA 0.286 4.606 4.320 -0.001 0.000 0.212 88 A C 1.291 178.926 177.584 0.086 0.000 1.201 88 A CA 0.293 52.386 52.037 0.094 0.000 0.843 88 A CB -0.148 18.903 19.000 0.085 0.000 0.873 88 A HN 0.776 nan 8.150 nan 0.000 0.492 89 Q N -0.682 119.168 119.800 0.084 0.000 2.189 89 Q HA 0.153 4.492 4.340 -0.001 0.000 0.221 89 Q C 1.621 177.579 176.000 -0.069 0.000 0.848 89 Q CA 0.156 55.983 55.803 0.040 0.000 1.007 89 Q CB 0.523 29.329 28.738 0.114 0.000 1.116 89 Q HN 0.600 nan 8.270 nan 0.000 0.481 90 G N 1.670 110.486 108.800 0.027 0.000 2.440 90 G HA2 -0.324 3.635 3.960 -0.001 0.000 0.218 90 G HA3 -0.324 3.635 3.960 -0.001 0.000 0.218 90 G C 1.322 176.289 174.900 0.112 0.000 1.154 90 G CA 0.986 46.153 45.100 0.112 0.000 0.767 90 G HN 0.297 nan 8.290 nan 0.000 0.552 91 N N 0.742 119.487 118.700 0.073 0.000 2.244 91 N HA -0.060 4.679 4.740 -0.001 0.000 0.183 91 N C 1.679 177.246 175.510 0.094 0.000 1.016 91 N CA 1.253 54.363 53.050 0.100 0.000 0.866 91 N CB -0.170 38.347 38.487 0.050 0.000 0.980 91 N HN 0.163 nan 8.380 nan 0.000 0.430 92 D N 0.044 120.442 120.400 -0.002 0.000 2.117 92 D HA -0.074 4.565 4.640 -0.001 0.000 0.197 92 D C 1.980 178.148 176.300 -0.220 0.000 0.987 92 D CA 0.758 54.743 54.000 -0.025 0.000 0.829 92 D CB -0.209 40.637 40.800 0.076 0.000 0.961 92 D HN 0.372 nan 8.370 nan 0.000 0.460 93 I N 0.109 120.309 120.570 -0.616 0.000 2.179 93 I HA -0.246 3.924 4.170 -0.001 0.000 0.242 93 I C 2.267 178.107 176.117 -0.462 0.000 1.088 93 I CA 0.720 61.470 61.300 -0.917 0.000 1.357 93 I CB -0.269 36.892 38.000 -1.398 0.000 1.051 93 I HN -0.094 nan 8.210 nan 0.000 0.409 94 F N 1.792 121.602 119.950 -0.233 0.000 2.095 94 F HA -0.293 4.234 4.527 -0.001 0.000 0.298 94 F C 2.725 178.564 175.800 0.067 0.000 1.104 94 F CA 1.713 59.805 58.000 0.152 0.000 1.232 94 F CB -0.222 38.958 39.000 0.300 0.000 0.987 94 F HN 0.045 nan 8.300 nan 0.000 0.475 95 Q N 0.570 120.484 119.800 0.190 0.000 2.084 95 Q HA -0.163 4.176 4.340 -0.001 0.000 0.202 95 Q C 2.534 178.496 176.000 -0.063 0.000 0.978 95 Q CA 1.487 57.337 55.803 0.078 0.000 0.844 95 Q CB -1.190 27.623 28.738 0.126 0.000 0.898 95 Q HN 0.569 nan 8.270 nan 0.000 0.426 96 A N 0.467 123.243 122.820 -0.074 0.000 1.902 96 A HA -0.131 4.189 4.320 -0.001 0.000 0.217 96 A C 2.467 179.938 177.584 -0.189 0.000 1.181 96 A CA 1.658 53.650 52.037 -0.076 0.000 0.623 96 A CB -0.650 18.357 19.000 0.011 0.000 0.818 96 A HN 0.211 nan 8.150 nan 0.000 0.443 97 V N 0.080 119.799 119.914 -0.325 0.000 2.307 97 V HA -0.195 3.924 4.120 -0.001 0.000 0.245 97 V C 2.511 178.260 176.094 -0.575 0.000 1.045 97 V CA 1.957 63.924 62.300 -0.554 0.000 1.024 97 V CB -0.735 30.642 31.823 -0.743 0.000 0.651 97 V HN 0.536 nan 8.190 nan 0.000 0.449 98 E N 0.196 120.133 120.200 -0.438 0.000 2.085 98 E HA -0.214 4.135 4.350 -0.001 0.000 0.194 98 E C 2.312 178.812 176.600 -0.167 0.000 0.994 98 E CA 2.050 58.293 56.400 -0.262 0.000 0.801 98 E CB -0.412 29.141 29.700 -0.245 0.000 0.743 98 E HN 0.582 nan 8.360 nan 0.000 0.453 99 T N 1.034 115.499 114.554 -0.148 0.000 2.746 99 T HA -0.107 4.242 4.350 -0.001 0.000 0.267 99 T C 1.952 176.615 174.700 -0.061 0.000 1.039 99 T CA 1.394 63.451 62.100 -0.071 0.000 1.142 99 T CB -0.169 68.668 68.868 -0.053 0.000 0.866 99 T HN 0.263 nan 8.240 nan 0.000 0.444 100 A N 0.989 123.714 122.820 -0.159 0.000 1.898 100 A HA 0.031 4.350 4.320 -0.001 0.000 0.216 100 A C 2.264 179.728 177.584 -0.200 0.000 1.181 100 A CA 1.082 53.032 52.037 -0.145 0.000 0.620 100 A CB -0.712 18.197 19.000 -0.152 0.000 0.819 100 A HN 0.517 nan 8.150 nan 0.000 0.442 101 I N -1.214 119.131 120.570 -0.376 0.000 2.315 101 I HA -0.244 3.926 4.170 -0.001 0.000 0.248 101 I C 2.553 178.625 176.117 -0.076 0.000 1.117 101 I CA 1.475 62.613 61.300 -0.270 0.000 1.404 101 I CB -0.452 37.361 38.000 -0.312 0.000 1.071 101 I HN 0.542 nan 8.210 nan 0.000 0.419 102 H N 1.924 120.923 119.070 -0.118 0.000 2.389 102 H HA -0.102 4.454 4.556 -0.001 0.000 0.299 102 H C 2.331 177.635 175.328 -0.041 0.000 1.081 102 H CA 1.526 57.538 56.048 -0.060 0.000 1.345 102 H CB 0.186 29.918 29.762 -0.051 0.000 1.393 102 H HN 0.259 nan 8.280 nan 0.000 0.520 103 R N 0.287 120.778 120.500 -0.015 0.000 2.075 103 R HA -0.020 4.319 4.340 -0.001 0.000 0.232 103 R C 1.288 177.548 176.300 -0.066 0.000 1.126 103 R CA 0.692 56.768 56.100 -0.039 0.000 0.963 103 R CB 0.110 30.421 30.300 0.019 0.000 0.858 103 R HN 0.473 nan 8.270 nan 0.000 0.435 104 Q N 0.000 119.775 119.800 -0.042 0.000 2.315 104 Q HA 0.000 4.339 4.340 -0.001 0.000 0.214 104 Q CA 0.000 55.788 55.803 -0.025 0.000 1.022 104 Q CB 0.000 28.759 28.738 0.035 0.000 1.108 104 Q HN 0.000 nan 8.270 nan 0.000 0.481