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 3cq2_1_A DATA FIRST_RESID 7 DATA SEQUENCE LEAQAWALLE AVYDPELGLD VVNLGLIYDL VVEPPRAYVR XTLTTPGCPL DATA SEQUENCE HDSLGEAVRQ ALSRLPGVEE VEVEVTFEPP WTLARLSEKA RRLLGW 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 7 L HA 0.000 nan 4.340 nan 0.000 0.249 7 L C 0.000 176.907 176.870 0.061 0.000 1.165 7 L CA 0.000 54.866 54.840 0.044 0.000 0.813 7 L CB 0.000 42.081 42.059 0.037 0.000 0.961 8 E N 1.134 121.368 120.200 0.057 0.000 2.158 8 E HA 0.029 4.378 4.350 -0.001 0.000 0.191 8 E C 1.912 178.574 176.600 0.104 0.000 0.982 8 E CA 1.276 57.722 56.400 0.077 0.000 0.823 8 E CB 0.134 29.857 29.700 0.039 0.000 0.766 8 E HN 0.508 nan 8.360 nan 0.000 0.468 9 A N 1.287 124.149 122.820 0.069 0.000 1.929 9 A HA -0.173 4.147 4.320 -0.001 0.000 0.216 9 A C 2.110 179.777 177.584 0.139 0.000 1.176 9 A CA 1.074 53.162 52.037 0.085 0.000 0.628 9 A CB -0.331 18.692 19.000 0.038 0.000 0.816 9 A HN 0.173 nan 8.150 nan 0.000 0.444 10 Q N -0.437 119.424 119.800 0.102 0.000 2.079 10 Q HA -0.032 4.308 4.340 -0.001 0.000 0.200 10 Q C 2.385 178.449 176.000 0.105 0.000 0.974 10 Q CA 1.241 57.098 55.803 0.090 0.000 0.840 10 Q CB -0.384 28.390 28.738 0.060 0.000 0.898 10 Q HN 0.649 nan 8.270 nan 0.000 0.430 11 A N 0.952 123.845 122.820 0.121 0.000 1.933 11 A HA -0.191 4.129 4.320 -0.001 0.000 0.218 11 A C 1.740 179.413 177.584 0.149 0.000 1.175 11 A CA 0.926 53.032 52.037 0.114 0.000 0.628 11 A CB -0.986 18.088 19.000 0.123 0.000 0.814 11 A HN 0.645 nan 8.150 nan 0.000 0.444 12 W N 0.470 121.772 121.300 0.003 0.000 2.381 12 W HA -0.120 4.539 4.660 -0.001 0.000 0.301 12 W C 2.398 178.918 176.519 0.001 0.000 1.205 12 W CA 1.661 59.007 57.345 0.001 0.000 1.285 12 W CB -0.192 29.272 29.460 0.007 0.000 1.133 12 W HN 0.431 nan 8.180 nan 0.000 0.521 13 A N 0.607 123.548 122.820 0.202 0.000 1.972 13 A HA -0.177 4.142 4.320 -0.001 0.000 0.219 13 A C 2.084 179.677 177.584 0.015 0.000 1.169 13 A CA 1.539 53.635 52.037 0.099 0.000 0.635 13 A CB -1.041 18.023 19.000 0.106 0.000 0.810 13 A HN 0.342 nan 8.150 nan 0.000 0.446 14 L N -0.822 120.406 121.223 0.009 0.000 2.156 14 L HA -0.073 4.266 4.340 -0.001 0.000 0.208 14 L C 2.286 179.115 176.870 -0.068 0.000 1.095 14 L CA 0.648 55.478 54.840 -0.017 0.000 0.770 14 L CB -0.390 41.667 42.059 -0.004 0.000 0.914 14 L HN 0.341 nan 8.230 nan 0.000 0.439 15 L N -0.566 120.574 121.223 -0.138 0.000 2.291 15 L HA -0.121 4.218 4.340 -0.001 0.000 0.214 15 L C 2.102 178.818 176.870 -0.256 0.000 1.120 15 L CA 0.767 55.472 54.840 -0.225 0.000 0.799 15 L CB -0.368 41.478 42.059 -0.353 0.000 0.925 15 L HN 0.284 nan 8.230 nan 0.000 0.446 16 E N 0.304 120.363 120.200 -0.236 0.000 2.472 16 E HA -0.120 4.229 4.350 -0.001 0.000 0.200 16 E C 1.938 178.510 176.600 -0.046 0.000 1.046 16 E CA 0.680 56.965 56.400 -0.191 0.000 0.871 16 E CB 0.069 29.698 29.700 -0.120 0.000 0.806 16 E HN 0.475 nan 8.360 nan 0.000 0.533 17 A N 0.581 123.399 122.820 -0.002 0.000 2.195 17 A HA 0.076 4.395 4.320 -0.001 0.000 0.210 17 A C 0.963 178.641 177.584 0.157 0.000 1.165 17 A CA -0.057 52.045 52.037 0.108 0.000 0.806 17 A CB 0.554 19.578 19.000 0.041 0.000 0.847 17 A HN 0.012 nan 8.150 nan 0.000 0.482 18 V N 1.341 121.269 119.914 0.022 0.000 2.389 18 V HA 0.213 4.332 4.120 -0.001 0.000 0.264 18 V C -0.813 175.266 176.094 -0.025 0.000 1.049 18 V CA -0.153 62.147 62.300 -0.001 0.000 0.932 18 V CB -0.493 31.270 31.823 -0.100 0.000 1.011 18 V HN 0.381 nan 8.190 nan 0.000 0.475 19 Y N 2.300 122.540 120.300 -0.100 0.000 2.360 19 Y HA 0.404 4.954 4.550 -0.000 0.000 0.337 19 Y C 0.384 176.223 175.900 -0.100 0.000 1.039 19 Y CA -1.264 56.779 58.100 -0.096 0.000 1.109 19 Y CB 1.411 39.825 38.460 -0.077 0.000 1.201 19 Y HN 0.604 nan 8.280 nan 0.000 0.458 20 D N 5.997 126.370 120.400 -0.045 0.000 2.380 20 D HA 0.156 4.795 4.640 -0.001 0.000 0.230 20 D C -1.677 174.620 176.300 -0.005 0.000 1.154 20 D CA -2.476 51.485 54.000 -0.065 0.000 0.859 20 D CB 1.384 42.098 40.800 -0.143 0.000 1.045 20 D HN 0.244 nan 8.370 nan 0.000 0.495 21 P HA -0.221 nan 4.420 nan 0.000 0.216 21 P C 0.911 178.214 177.300 0.005 0.000 1.154 21 P CA 1.215 64.324 63.100 0.016 0.000 0.865 21 P CB 0.471 32.172 31.700 0.002 0.000 0.789 22 E N -0.255 119.939 120.200 -0.010 0.000 2.097 22 E HA -0.143 4.206 4.350 -0.001 0.000 0.196 22 E C 2.014 178.617 176.600 0.005 0.000 1.000 22 E CA 1.109 57.507 56.400 -0.002 0.000 0.804 22 E CB -0.364 29.329 29.700 -0.012 0.000 0.740 22 E HN 0.334 nan 8.360 nan 0.000 0.454 23 L N -1.248 119.968 121.223 -0.012 0.000 2.664 23 L HA 0.257 4.597 4.340 -0.001 0.000 0.233 23 L C 1.247 178.099 176.870 -0.030 0.000 1.113 23 L CA 0.156 54.979 54.840 -0.029 0.000 0.896 23 L CB 0.583 42.615 42.059 -0.044 0.000 1.163 23 L HN 0.238 nan 8.230 nan 0.000 0.497 24 G N 1.300 110.114 108.800 0.023 0.000 2.203 24 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.263 24 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.263 24 G C -0.033 174.984 174.900 0.194 0.000 1.012 24 G CA 0.423 45.588 45.100 0.109 0.000 0.749 24 G HN 0.255 nan 8.290 nan 0.000 0.512 25 L N -0.279 120.941 121.223 -0.005 0.000 2.333 25 L HA 0.559 4.898 4.340 -0.001 0.000 0.263 25 L C 0.226 176.657 176.870 -0.731 0.000 1.014 25 L CA -1.093 53.577 54.840 -0.284 0.000 0.820 25 L CB 1.603 43.545 42.059 -0.194 0.000 1.352 25 L HN 0.341 nan 8.230 nan 0.000 0.421 26 D N -0.481 119.231 120.400 -1.148 0.000 2.339 26 D HA 0.177 4.816 4.640 -0.001 0.000 0.245 26 D C 1.107 177.122 176.300 -0.474 0.000 1.115 26 D CA -0.653 52.768 54.000 -0.965 0.000 0.917 26 D CB 1.337 41.632 40.800 -0.843 0.000 1.192 26 D HN 0.355 nan 8.370 nan 0.000 0.428 27 V N 0.367 120.055 119.914 -0.377 0.000 2.453 27 V HA -0.258 3.862 4.120 -0.001 0.000 0.252 27 V C 1.715 177.642 176.094 -0.279 0.000 1.068 27 V CA 1.438 63.558 62.300 -0.299 0.000 1.070 27 V CB -0.938 30.715 31.823 -0.284 0.000 0.664 27 V HN 0.579 nan 8.190 nan 0.000 0.461 28 V N 1.199 120.894 119.914 -0.364 0.000 2.323 28 V HA -0.160 3.959 4.120 -0.001 0.000 0.244 28 V C 2.624 178.634 176.094 -0.140 0.000 1.041 28 V CA 2.410 64.468 62.300 -0.404 0.000 1.025 28 V CB -0.965 30.432 31.823 -0.709 0.000 0.656 28 V HN 0.582 nan 8.190 nan 0.000 0.451 29 N N -0.101 118.520 118.700 -0.133 0.000 2.396 29 N HA -0.061 4.678 4.740 -0.001 0.000 0.180 29 N C 1.467 176.997 175.510 0.034 0.000 1.028 29 N CA 0.793 53.827 53.050 -0.026 0.000 0.893 29 N CB -0.058 38.387 38.487 -0.069 0.000 0.967 29 N HN 0.265 nan 8.380 nan 0.000 0.440 30 L N 0.361 121.586 121.223 0.003 0.000 2.478 30 L HA 0.128 4.468 4.340 -0.001 0.000 0.223 30 L C 1.229 178.313 176.870 0.356 0.000 1.140 30 L CA 0.639 55.559 54.840 0.134 0.000 0.842 30 L CB -0.840 41.198 42.059 -0.036 0.000 0.953 30 L HN 0.286 nan 8.230 nan 0.000 0.452 31 G N -0.984 107.964 108.800 0.246 0.000 2.160 31 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.244 31 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.244 31 G C 0.969 176.112 174.900 0.404 0.000 1.022 31 G CA 0.558 45.879 45.100 0.369 0.000 0.741 31 G HN 0.389 nan 8.290 nan 0.000 0.508 32 L N -0.406 120.870 121.223 0.089 0.000 2.446 32 L HA 0.251 4.590 4.340 -0.001 0.000 0.219 32 L C 0.989 177.722 176.870 -0.228 0.000 1.116 32 L CA 0.104 54.845 54.840 -0.164 0.000 0.844 32 L CB -0.054 41.804 42.059 -0.335 0.000 0.970 32 L HN 0.191 nan 8.230 nan 0.000 0.457 33 I N -0.310 120.223 120.570 -0.063 0.000 2.312 33 I HA 0.003 4.173 4.170 -0.001 0.000 0.291 33 I C 0.805 177.085 176.117 0.272 0.000 1.031 33 I CA 0.222 61.511 61.300 -0.019 0.000 1.293 33 I CB 0.295 38.244 38.000 -0.085 0.000 1.403 33 I HN 0.141 nan 8.210 nan 0.000 0.484 34 Y N 2.608 122.945 120.300 0.062 0.000 2.436 34 Y HA 0.055 4.605 4.550 -0.000 0.000 0.288 34 Y C 0.633 176.598 175.900 0.109 0.000 1.112 34 Y CA -0.295 57.861 58.100 0.094 0.000 1.220 34 Y CB 0.887 39.388 38.460 0.068 0.000 1.073 34 Y HN 0.488 nan 8.280 nan 0.000 0.552 35 D N -0.296 120.259 120.400 0.257 0.000 2.736 35 D HA 0.375 5.014 4.640 -0.001 0.000 0.223 35 D C -2.174 174.225 176.300 0.165 0.000 1.231 35 D CA -0.431 53.702 54.000 0.221 0.000 0.818 35 D CB 2.258 43.221 40.800 0.272 0.000 1.587 35 D HN -0.083 nan 8.370 nan 0.000 0.463 36 L N 3.269 124.612 121.223 0.199 0.000 2.516 36 L HA 0.712 5.051 4.340 -0.001 0.000 0.267 36 L C -1.936 175.047 176.870 0.189 0.000 0.957 36 L CA -0.488 54.456 54.840 0.174 0.000 0.860 36 L CB 1.863 44.051 42.059 0.216 0.000 1.265 36 L HN 0.280 nan 8.230 nan 0.000 0.403 37 V N 5.384 125.426 119.914 0.214 0.000 2.569 37 V HA 0.601 4.720 4.120 -0.001 0.000 0.301 37 V C -0.757 175.422 176.094 0.142 0.000 1.044 37 V CA -0.704 61.701 62.300 0.174 0.000 0.874 37 V CB 2.067 34.001 31.823 0.185 0.000 1.002 37 V HN 0.464 nan 8.190 nan 0.000 0.424 38 V N 4.041 124.013 119.914 0.097 0.000 2.384 38 V HA 0.568 4.688 4.120 -0.001 0.000 0.287 38 V C -0.160 175.968 176.094 0.057 0.000 1.020 38 V CA -0.407 61.939 62.300 0.076 0.000 0.850 38 V CB 1.549 33.412 31.823 0.066 0.000 0.987 38 V HN 0.992 nan 8.190 nan 0.000 0.436 39 E N 5.076 125.307 120.200 0.052 0.000 2.908 39 E HA 0.286 4.636 4.350 -0.001 0.000 0.291 39 E C -2.809 173.810 176.600 0.031 0.000 1.154 39 E CA -1.744 54.678 56.400 0.035 0.000 0.784 39 E CB 1.913 31.631 29.700 0.029 0.000 1.500 39 E HN 0.490 nan 8.360 nan 0.000 0.382 40 P HA -0.117 nan 4.420 nan 0.000 0.263 40 P C -1.839 175.473 177.300 0.020 0.000 1.162 40 P CA -0.405 62.709 63.100 0.024 0.000 0.758 40 P CB 0.190 31.902 31.700 0.020 0.000 0.773 41 P HA 0.068 nan 4.420 nan 0.000 0.255 41 P C -0.196 177.120 177.300 0.026 0.000 1.357 41 P CA 0.528 63.640 63.100 0.020 0.000 0.839 41 P CB 0.652 32.362 31.700 0.016 0.000 1.356 42 R N 0.222 120.742 120.500 0.033 0.000 2.732 42 R HA 0.772 5.111 4.340 -0.001 0.000 0.278 42 R C -0.525 175.812 176.300 0.062 0.000 0.976 42 R CA -0.756 55.372 56.100 0.047 0.000 0.963 42 R CB 2.022 32.352 30.300 0.050 0.000 1.150 42 R HN -0.076 nan 8.270 nan 0.000 0.478 43 A N 1.873 124.738 122.820 0.075 0.000 2.374 43 A HA 0.498 4.818 4.320 -0.001 0.000 0.305 43 A C -1.920 175.743 177.584 0.132 0.000 1.053 43 A CA -0.565 51.524 52.037 0.086 0.000 0.726 43 A CB 1.140 20.168 19.000 0.047 0.000 1.229 43 A HN 0.754 nan 8.150 nan 0.000 0.431 44 Y N 1.967 122.278 120.300 0.018 0.000 2.391 44 Y HA 0.638 5.188 4.550 -0.001 0.000 0.341 44 Y C -1.245 174.669 175.900 0.022 0.000 0.965 44 Y CA -0.886 57.223 58.100 0.015 0.000 1.067 44 Y CB 1.913 40.383 38.460 0.017 0.000 1.199 44 Y HN 0.834 nan 8.280 nan 0.000 0.450 45 V N 7.832 127.306 119.914 -0.734 0.000 2.686 45 V HA 0.644 4.763 4.120 -0.001 0.000 0.306 45 V C -1.299 174.346 176.094 -0.748 0.000 1.065 45 V CA -0.593 61.376 62.300 -0.553 0.000 0.894 45 V CB 1.749 33.418 31.823 -0.257 0.000 1.004 45 V HN 0.998 nan 8.190 nan 0.000 0.424 49 L N 1.280 122.384 121.223 -0.198 0.000 2.301 49 L HA 0.520 4.860 4.340 -0.001 0.000 0.264 49 L C 1.951 178.660 176.870 -0.269 0.000 1.016 49 L CA -0.673 54.049 54.840 -0.196 0.000 0.821 49 L CB 2.062 44.128 42.059 0.011 0.000 1.346 49 L HN 0.999 nan 8.230 nan 0.000 0.429 50 T N -4.074 110.205 114.554 -0.458 0.000 3.035 50 T HA -0.024 4.326 4.350 -0.001 0.000 0.268 50 T C 0.726 175.396 174.700 -0.048 0.000 1.109 50 T CA 0.674 62.445 62.100 -0.549 0.000 1.119 50 T CB -0.242 68.274 68.868 -0.587 0.000 0.900 50 T HN 0.489 nan 8.240 nan 0.000 0.503 51 T N 4.107 118.644 114.554 -0.029 0.000 2.807 51 T HA 0.470 4.820 4.350 -0.001 0.000 0.279 51 T C -2.741 171.902 174.700 -0.095 0.000 0.993 51 T CA -1.485 60.606 62.100 -0.015 0.000 0.970 51 T CB 1.995 70.845 68.868 -0.030 0.000 0.950 51 T HN 0.057 nan 8.240 nan 0.000 0.441 52 P HA 0.330 nan 4.420 nan 0.000 0.230 52 P C -0.210 176.513 177.300 -0.962 0.000 1.791 52 P CA -0.017 62.590 63.100 -0.821 0.000 1.020 52 P CB -0.314 31.119 31.700 -0.445 0.000 1.977 53 G N 0.519 108.827 108.800 -0.820 0.000 2.702 53 G HA2 0.285 4.245 3.960 -0.001 0.000 0.296 53 G HA3 0.285 4.245 3.960 -0.001 0.000 0.296 53 G C -1.365 173.579 174.900 0.074 0.000 1.463 53 G CA -0.384 44.519 45.100 -0.329 0.000 0.890 53 G HN 0.272 nan 8.290 nan 0.000 0.534 54 C N 2.928 122.330 119.300 0.169 0.000 2.514 54 C HA 0.618 5.078 4.460 -0.001 0.000 0.392 54 C C -0.825 174.216 174.990 0.085 0.000 1.294 54 C CA -0.758 58.372 59.018 0.186 0.000 1.957 54 C CB 0.318 28.149 27.740 0.150 0.000 2.541 54 C HN 0.668 nan 8.230 nan 0.000 0.569 55 P HA 0.260 nan 4.420 nan 0.000 0.278 55 P C 0.505 177.831 177.300 0.045 0.000 1.258 55 P CA -0.411 62.710 63.100 0.035 0.000 0.811 55 P CB 0.831 32.537 31.700 0.009 0.000 1.063 56 L N -0.594 120.661 121.223 0.053 0.000 2.083 56 L HA -0.098 4.241 4.340 -0.001 0.000 0.209 56 L C 1.138 178.083 176.870 0.125 0.000 1.083 56 L CA 1.431 56.312 54.840 0.069 0.000 0.752 56 L CB -0.717 41.376 42.059 0.056 0.000 0.899 56 L HN 0.531 nan 8.230 nan 0.000 0.433 57 H N -0.694 118.373 119.070 -0.004 0.000 2.823 57 H HA 0.215 4.771 4.556 -0.001 0.000 0.332 57 H C -1.161 174.157 175.328 -0.016 0.000 0.980 57 H CA -1.438 54.604 56.048 -0.010 0.000 1.286 57 H CB 1.026 30.780 29.762 -0.012 0.000 1.541 57 H HN -0.135 nan 8.280 nan 0.000 0.521 58 D N 3.083 123.291 120.400 -0.319 0.000 2.713 58 D HA 0.096 4.736 4.640 -0.001 0.000 0.229 58 D C 0.405 176.406 176.300 -0.499 0.000 1.136 58 D CA 0.277 54.089 54.000 -0.313 0.000 1.010 58 D CB 0.156 40.851 40.800 -0.175 0.000 1.084 58 D HN 0.523 nan 8.370 nan 0.000 0.495 59 S N 1.210 116.547 115.700 -0.605 0.000 2.370 59 S HA -0.186 4.283 4.470 -0.001 0.000 0.226 59 S C 1.650 176.110 174.600 -0.233 0.000 1.033 59 S CA 0.449 58.382 58.200 -0.445 0.000 1.011 59 S CB -0.110 62.956 63.200 -0.222 0.000 0.852 59 S HN 0.454 nan 8.310 nan 0.000 0.457 60 L N 2.012 123.116 121.223 -0.198 0.000 1.994 60 L HA 0.008 4.348 4.340 -0.001 0.000 0.208 60 L C 2.434 179.203 176.870 -0.169 0.000 1.071 60 L CA 2.056 56.798 54.840 -0.163 0.000 0.745 60 L CB -1.483 40.474 42.059 -0.169 0.000 0.892 60 L HN 0.338 nan 8.230 nan 0.000 0.431 61 G N -1.456 107.233 108.800 -0.186 0.000 2.442 61 G HA2 -0.352 3.607 3.960 -0.001 0.000 0.219 61 G HA3 -0.352 3.607 3.960 -0.001 0.000 0.219 61 G C 1.499 176.314 174.900 -0.141 0.000 1.141 61 G CA 0.982 45.980 45.100 -0.171 0.000 0.763 61 G HN 0.449 nan 8.290 nan 0.000 0.554 62 E N 1.119 121.232 120.200 -0.146 0.000 2.077 62 E HA 0.035 4.384 4.350 -0.001 0.000 0.193 62 E C 2.648 179.203 176.600 -0.073 0.000 0.989 62 E CA 1.475 57.818 56.400 -0.095 0.000 0.800 62 E CB -0.618 29.030 29.700 -0.086 0.000 0.746 62 E HN 0.283 nan 8.360 nan 0.000 0.452 63 A N -0.045 122.724 122.820 -0.085 0.000 1.969 63 A HA -0.081 4.239 4.320 -0.001 0.000 0.218 63 A C 2.445 179.985 177.584 -0.073 0.000 1.169 63 A CA 1.413 53.411 52.037 -0.065 0.000 0.635 63 A CB -0.509 18.454 19.000 -0.062 0.000 0.810 63 A HN 0.204 nan 8.150 nan 0.000 0.445 64 V N -0.207 119.647 119.914 -0.100 0.000 2.453 64 V HA -0.188 3.932 4.120 -0.001 0.000 0.247 64 V C 2.587 178.629 176.094 -0.087 0.000 1.048 64 V CA 2.020 64.254 62.300 -0.110 0.000 1.049 64 V CB -0.727 31.009 31.823 -0.146 0.000 0.672 64 V HN 0.633 nan 8.190 nan 0.000 0.457 65 R N -0.196 120.257 120.500 -0.079 0.000 2.081 65 R HA -0.184 4.155 4.340 -0.001 0.000 0.235 65 R C 2.388 178.665 176.300 -0.039 0.000 1.131 65 R CA 1.761 57.827 56.100 -0.058 0.000 0.960 65 R CB -0.159 30.111 30.300 -0.050 0.000 0.856 65 R HN 0.578 nan 8.270 nan 0.000 0.436 66 Q N -0.478 119.301 119.800 -0.035 0.000 2.084 66 Q HA -0.127 4.212 4.340 -0.001 0.000 0.202 66 Q C 2.105 178.091 176.000 -0.022 0.000 0.978 66 Q CA 1.619 57.408 55.803 -0.023 0.000 0.844 66 Q CB -0.083 28.643 28.738 -0.019 0.000 0.898 66 Q HN 0.411 nan 8.270 nan 0.000 0.426 67 A N 0.877 123.678 122.820 -0.032 0.000 1.877 67 A HA -0.145 4.175 4.320 -0.001 0.000 0.216 67 A C 2.043 179.614 177.584 -0.021 0.000 1.186 67 A CA 1.061 53.081 52.037 -0.029 0.000 0.620 67 A CB -0.643 18.331 19.000 -0.045 0.000 0.822 67 A HN 0.285 nan 8.150 nan 0.000 0.443 68 L N 0.618 121.825 121.223 -0.026 0.000 2.141 68 L HA -0.156 4.183 4.340 -0.001 0.000 0.209 68 L C 2.941 179.810 176.870 -0.001 0.000 1.094 68 L CA 1.402 56.235 54.840 -0.012 0.000 0.763 68 L CB -0.532 41.515 42.059 -0.020 0.000 0.908 68 L HN 0.627 nan 8.230 nan 0.000 0.437 69 S N -0.089 115.608 115.700 -0.006 0.000 2.419 69 S HA -0.205 4.264 4.470 -0.001 0.000 0.233 69 S C 1.873 176.475 174.600 0.004 0.000 1.016 69 S CA 0.738 58.939 58.200 0.000 0.000 0.974 69 S CB -0.399 62.800 63.200 -0.003 0.000 0.786 69 S HN 0.394 nan 8.310 nan 0.000 0.492 70 R N 0.535 121.036 120.500 0.002 0.000 2.340 70 R HA 0.355 4.695 4.340 -0.001 0.000 0.215 70 R C -0.307 176.000 176.300 0.010 0.000 1.017 70 R CA -0.123 55.980 56.100 0.005 0.000 1.111 70 R CB -0.358 29.944 30.300 0.002 0.000 1.049 70 R HN 0.442 nan 8.270 nan 0.000 0.490 71 L N 2.195 123.426 121.223 0.013 0.000 2.375 71 L HA 0.274 4.614 4.340 -0.001 0.000 0.271 71 L C -1.803 175.078 176.870 0.019 0.000 1.107 71 L CA -2.180 52.672 54.840 0.020 0.000 0.806 71 L CB 0.945 43.019 42.059 0.026 0.000 1.146 71 L HN -0.097 nan 8.230 nan 0.000 0.447 72 P HA 0.051 nan 4.420 nan 0.000 0.264 72 P C 0.517 177.828 177.300 0.018 0.000 1.229 72 P CA 0.444 63.555 63.100 0.017 0.000 0.780 72 P CB 0.769 32.480 31.700 0.018 0.000 0.808 73 G N 2.050 110.859 108.800 0.016 0.000 2.141 73 G HA2 -0.177 3.783 3.960 -0.001 0.000 0.231 73 G HA3 -0.177 3.783 3.960 -0.001 0.000 0.231 73 G C -0.170 174.741 174.900 0.018 0.000 0.984 73 G CA -0.276 44.834 45.100 0.016 0.000 0.660 73 G HN 0.521 nan 8.290 nan 0.000 0.525 74 V N 0.349 120.273 119.914 0.018 0.000 2.347 74 V HA 0.597 4.717 4.120 -0.001 0.000 0.280 74 V C 0.678 176.782 176.094 0.016 0.000 1.021 74 V CA -0.063 62.249 62.300 0.020 0.000 0.847 74 V CB 1.531 33.368 31.823 0.023 0.000 0.990 74 V HN 0.307 nan 8.190 nan 0.000 0.444 75 E N 2.119 122.329 120.200 0.016 0.000 2.514 75 E HA 0.212 4.561 4.350 -0.001 0.000 0.215 75 E C -0.037 176.572 176.600 0.015 0.000 0.946 75 E CA 0.168 56.576 56.400 0.013 0.000 1.038 75 E CB 0.763 30.470 29.700 0.012 0.000 1.069 75 E HN 0.757 nan 8.360 nan 0.000 0.503 76 E N 0.609 120.821 120.200 0.020 0.000 2.216 76 E HA 0.440 4.790 4.350 -0.001 0.000 0.260 76 E C -1.244 175.374 176.600 0.029 0.000 0.880 76 E CA -0.550 55.864 56.400 0.023 0.000 0.765 76 E CB 2.628 32.344 29.700 0.027 0.000 1.174 76 E HN -0.189 nan 8.360 nan 0.000 0.417 77 V N 3.006 122.933 119.914 0.022 0.000 2.444 77 V HA 0.261 4.381 4.120 -0.001 0.000 0.294 77 V C -0.256 175.846 176.094 0.014 0.000 1.022 77 V CA -0.680 61.630 62.300 0.017 0.000 0.850 77 V CB 1.654 33.475 31.823 -0.004 0.000 0.992 77 V HN 0.655 nan 8.190 nan 0.000 0.426 78 E N 3.832 124.050 120.200 0.030 0.000 2.145 78 E HA 0.601 4.951 4.350 -0.001 0.000 0.270 78 E C -1.680 174.870 176.600 -0.082 0.000 0.906 78 E CA -0.470 55.948 56.400 0.031 0.000 0.761 78 E CB 2.034 31.828 29.700 0.157 0.000 1.116 78 E HN 0.483 nan 8.360 nan 0.000 0.408 79 V N 5.139 124.991 119.914 -0.105 0.000 2.326 79 V HA 0.226 4.346 4.120 -0.001 0.000 0.281 79 V C -0.493 175.500 176.094 -0.168 0.000 1.015 79 V CA -0.809 61.380 62.300 -0.186 0.000 0.823 79 V CB 1.400 33.132 31.823 -0.151 0.000 1.009 79 V HN 0.627 nan 8.190 nan 0.000 0.436 80 E N 3.844 123.906 120.200 -0.230 0.000 2.081 80 E HA 0.354 4.703 4.350 -0.001 0.000 0.281 80 E C -0.677 175.805 176.600 -0.197 0.000 0.986 80 E CA -0.349 55.965 56.400 -0.143 0.000 0.796 80 E CB 2.105 31.781 29.700 -0.040 0.000 1.085 80 E HN 0.385 nan 8.360 nan 0.000 0.398 81 V N 3.574 123.361 119.914 -0.212 0.000 2.348 81 V HA 0.261 4.381 4.120 -0.001 0.000 0.270 81 V C 0.607 176.446 176.094 -0.426 0.000 1.037 81 V CA -0.245 61.858 62.300 -0.327 0.000 0.872 81 V CB 1.313 32.948 31.823 -0.314 0.000 1.002 81 V HN 0.559 nan 8.190 nan 0.000 0.464 82 T N 3.741 118.017 114.554 -0.464 0.000 2.926 82 T HA 0.653 5.003 4.350 -0.001 0.000 0.289 82 T C -0.355 173.985 174.700 -0.600 0.000 1.054 82 T CA -0.299 61.548 62.100 -0.422 0.000 1.015 82 T CB 1.214 70.033 68.868 -0.082 0.000 1.167 82 T HN 0.321 nan 8.240 nan 0.000 0.526 83 F N 0.909 120.913 119.950 0.090 0.000 2.764 83 F HA 0.460 4.986 4.527 -0.002 0.000 0.310 83 F C 0.651 176.555 175.800 0.173 0.000 1.124 83 F CA -0.598 57.473 58.000 0.120 0.000 1.252 83 F CB 0.578 39.625 39.000 0.078 0.000 1.010 83 F HN 0.449 nan 8.300 nan 0.000 0.518 84 E N 2.803 123.177 120.200 0.290 0.000 2.220 84 E HA 0.277 4.627 4.350 -0.001 0.000 0.256 84 E C -2.460 174.284 176.600 0.240 0.000 0.881 84 E CA -1.966 54.576 56.400 0.236 0.000 0.766 84 E CB 2.126 31.919 29.700 0.155 0.000 1.187 84 E HN -0.063 nan 8.360 nan 0.000 0.419 85 P HA 0.209 nan 4.420 nan 0.000 0.276 85 P C -2.639 174.849 177.300 0.314 0.000 1.244 85 P CA -1.683 61.503 63.100 0.144 0.000 0.801 85 P CB 0.277 31.976 31.700 -0.001 0.000 1.006 86 P HA 0.025 nan 4.420 nan 0.000 0.276 86 P C -0.510 177.006 177.300 0.360 0.000 1.235 86 P CA -0.148 63.145 63.100 0.322 0.000 0.772 86 P CB 0.480 32.301 31.700 0.201 0.000 0.871 87 W N 4.697 126.145 121.300 0.247 0.000 2.170 87 W HA 0.313 4.973 4.660 -0.000 0.000 0.336 87 W C 0.015 176.614 176.519 0.134 0.000 1.283 87 W CA 1.043 58.519 57.345 0.219 0.000 1.224 87 W CB 0.780 30.355 29.460 0.191 0.000 1.132 87 W HN 0.501 nan 8.180 nan 0.000 0.571 88 T N 2.368 116.532 114.554 -0.651 0.000 2.864 88 T HA 0.297 4.647 4.350 -0.001 0.000 0.299 88 T C 0.531 174.350 174.700 -1.468 0.000 1.166 88 T CA -0.881 60.789 62.100 -0.716 0.000 1.007 88 T CB 1.058 69.731 68.868 -0.325 0.000 1.219 88 T HN 0.518 nan 8.240 nan 0.000 0.506 89 L N 0.952 121.636 121.223 -0.900 0.000 2.261 89 L HA -0.001 4.338 4.340 -0.001 0.000 0.216 89 L C 3.058 179.724 176.870 -0.341 0.000 1.114 89 L CA 1.414 55.929 54.840 -0.540 0.000 0.777 89 L CB -0.882 41.088 42.059 -0.149 0.000 0.910 89 L HN 0.948 nan 8.230 nan 0.000 0.440 90 A N 0.248 122.861 122.820 -0.346 0.000 2.070 90 A HA -0.178 4.142 4.320 -0.001 0.000 0.220 90 A C 2.300 179.787 177.584 -0.162 0.000 1.159 90 A CA 1.204 53.126 52.037 -0.192 0.000 0.656 90 A CB -0.429 18.472 19.000 -0.165 0.000 0.800 90 A HN 0.379 nan 8.150 nan 0.000 0.453 91 R N -0.738 119.591 120.500 -0.285 0.000 2.323 91 R HA 0.215 4.554 4.340 -0.001 0.000 0.198 91 R C -0.106 176.239 176.300 0.075 0.000 0.988 91 R CA -0.227 55.815 56.100 -0.096 0.000 1.041 91 R CB -0.292 29.948 30.300 -0.100 0.000 0.926 91 R HN 0.438 nan 8.270 nan 0.000 0.476 92 L N 1.490 122.757 121.223 0.074 0.000 2.467 92 L HA 0.008 4.347 4.340 -0.001 0.000 0.270 92 L C 0.911 177.849 176.870 0.114 0.000 1.205 92 L CA -0.067 54.868 54.840 0.158 0.000 0.828 92 L CB 0.668 42.839 42.059 0.187 0.000 1.101 92 L HN 0.172 nan 8.230 nan 0.000 0.479 93 S N 0.251 116.017 115.700 0.110 0.000 2.632 93 S HA 0.082 4.552 4.470 -0.001 0.000 0.267 93 S C 0.731 175.375 174.600 0.072 0.000 1.276 93 S CA -0.638 57.616 58.200 0.091 0.000 0.998 93 S CB 1.651 64.907 63.200 0.095 0.000 0.953 93 S HN 0.641 nan 8.310 nan 0.000 0.547 94 E N 1.174 121.411 120.200 0.062 0.000 2.085 94 E HA -0.186 4.164 4.350 -0.001 0.000 0.194 94 E C 1.867 178.493 176.600 0.044 0.000 0.994 94 E CA 1.826 58.258 56.400 0.053 0.000 0.801 94 E CB -0.339 29.388 29.700 0.044 0.000 0.743 94 E HN 0.787 nan 8.360 nan 0.000 0.453 95 K N -0.412 120.012 120.400 0.040 0.000 2.063 95 K HA -0.142 4.177 4.320 -0.001 0.000 0.208 95 K C 2.024 178.628 176.600 0.006 0.000 1.048 95 K CA 1.413 57.715 56.287 0.025 0.000 0.928 95 K CB -0.323 32.195 32.500 0.030 0.000 0.713 95 K HN 0.174 nan 8.250 nan 0.000 0.442 96 A N 1.361 124.185 122.820 0.008 0.000 1.902 96 A HA -0.156 4.164 4.320 -0.001 0.000 0.217 96 A C 2.096 179.648 177.584 -0.054 0.000 1.181 96 A CA 1.415 53.435 52.037 -0.027 0.000 0.623 96 A CB -0.462 18.543 19.000 0.008 0.000 0.818 96 A HN 0.327 nan 8.150 nan 0.000 0.443 97 R N -0.638 119.872 120.500 0.017 0.000 2.073 97 R HA -0.101 4.239 4.340 -0.001 0.000 0.234 97 R C 2.432 178.736 176.300 0.007 0.000 1.134 97 R CA 1.565 57.698 56.100 0.055 0.000 0.952 97 R CB -0.332 30.042 30.300 0.122 0.000 0.850 97 R HN 0.509 nan 8.270 nan 0.000 0.433 98 R N 0.536 121.042 120.500 0.010 0.000 2.127 98 R HA -0.110 4.229 4.340 -0.001 0.000 0.238 98 R C 2.255 178.534 176.300 -0.035 0.000 1.134 98 R CA 1.085 57.187 56.100 0.004 0.000 0.975 98 R CB -0.340 29.967 30.300 0.012 0.000 0.865 98 R HN 0.260 nan 8.270 nan 0.000 0.447 99 L N 0.320 121.501 121.223 -0.070 0.000 2.240 99 L HA -0.055 4.284 4.340 -0.001 0.000 0.211 99 L C 1.985 178.743 176.870 -0.186 0.000 1.106 99 L CA 0.739 55.521 54.840 -0.098 0.000 0.793 99 L CB -0.058 41.952 42.059 -0.082 0.000 0.927 99 L HN 0.167 nan 8.230 nan 0.000 0.446 100 L N -0.758 120.266 121.223 -0.332 0.000 2.567 100 L HA 0.216 4.556 4.340 -0.001 0.000 0.225 100 L C 1.273 177.873 176.870 -0.451 0.000 1.119 100 L CA 0.414 54.870 54.840 -0.640 0.000 0.871 100 L CB -0.110 41.067 42.059 -1.471 0.000 1.036 100 L HN 0.410 nan 8.230 nan 0.000 0.459 101 G N -0.791 107.918 108.800 -0.152 0.000 2.160 101 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.244 101 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.244 101 G C -0.304 174.777 174.900 0.302 0.000 1.022 101 G CA -0.213 44.923 45.100 0.060 0.000 0.741 101 G HN 0.147 nan 8.290 nan 0.000 0.508 102 W N 0.000 121.314 121.300 0.023 0.000 2.388 102 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 102 W CA 0.000 57.356 57.345 0.018 0.000 1.226 102 W CB 0.000 29.474 29.460 0.022 0.000 1.126 102 W HN 0.000 nan 8.180 nan 0.000 0.535