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 3coq_1_A DATA FIRST_RESID 8 DATA SEQUENCE EQACDICRLK KLKCSKEKPK CAKCLKNNWE CRYSPKTKRS PLTRAHLTEV DATA SEQUENCE ESRLERLEQL FLLIFPREDL DMILKMDSLQ DIKALLTGL 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 E HA 0.000 nan 4.350 nan 0.000 0.291 8 E C 0.000 176.625 176.600 0.041 0.000 1.382 8 E CA 0.000 56.411 56.400 0.019 0.000 0.976 8 E CB 0.000 29.703 29.700 0.005 0.000 0.812 9 Q N 1.283 121.113 119.800 0.050 0.000 2.300 9 Q HA 0.452 4.792 4.340 0.000 0.000 0.280 9 Q C -0.345 175.764 176.000 0.182 0.000 1.033 9 Q CA 0.468 56.333 55.803 0.103 0.000 0.903 9 Q CB 1.035 29.847 28.738 0.124 0.000 1.195 9 Q HN 0.287 nan 8.270 nan 0.000 0.386 10 A N 2.372 125.282 122.820 0.151 0.000 2.256 10 A HA 0.427 4.747 4.320 0.000 0.000 0.318 10 A C -0.150 177.477 177.584 0.071 0.000 1.103 10 A CA -0.614 51.507 52.037 0.140 0.000 0.860 10 A CB 0.480 19.512 19.000 0.054 0.000 1.182 10 A HN 0.945 nan 8.150 nan 0.000 0.501 11 C N 0.112 119.343 119.300 -0.115 0.000 2.466 11 C HA 0.491 4.951 4.460 0.000 0.000 0.379 11 C C 1.116 175.934 174.990 -0.287 0.000 1.251 11 C CA -0.389 58.327 59.018 -0.504 0.000 2.263 11 C CB 0.140 27.472 27.740 -0.680 0.000 2.511 11 C HN 0.867 nan 8.230 nan 0.000 0.573 12 D N 1.383 121.603 120.400 -0.300 0.000 2.192 12 D HA -0.188 4.452 4.640 0.000 0.000 0.189 12 D C 1.981 178.170 176.300 -0.185 0.000 1.007 12 D CA 2.075 55.958 54.000 -0.194 0.000 0.859 12 D CB -0.001 40.687 40.800 -0.188 0.000 0.936 12 D HN 0.663 nan 8.370 nan 0.000 0.447 13 I N 0.527 120.960 120.570 -0.229 0.000 2.141 13 I HA -0.208 3.962 4.170 0.000 0.000 0.236 13 I C 2.705 178.716 176.117 -0.176 0.000 1.071 13 I CA 0.610 61.758 61.300 -0.252 0.000 1.345 13 I CB -1.489 36.304 38.000 -0.344 0.000 1.066 13 I HN 0.123 nan 8.210 nan 0.000 0.406 14 C N 0.715 119.937 119.300 -0.130 0.000 2.396 14 C HA -0.219 4.241 4.460 0.000 0.000 0.277 14 C C 3.027 177.979 174.990 -0.063 0.000 1.231 14 C CA 1.137 60.116 59.018 -0.065 0.000 1.775 14 C CB -1.427 26.297 27.740 -0.027 0.000 2.036 14 C HN 0.481 nan 8.230 nan 0.000 0.484 15 R N 0.462 120.913 120.500 -0.082 0.000 2.070 15 R HA -0.103 4.237 4.340 0.000 0.000 0.233 15 R C 1.982 178.243 176.300 -0.066 0.000 1.137 15 R CA 1.607 57.669 56.100 -0.063 0.000 0.945 15 R CB -0.576 29.683 30.300 -0.069 0.000 0.845 15 R HN 0.438 nan 8.270 nan 0.000 0.430 16 L N 0.529 121.696 121.223 -0.093 0.000 2.156 16 L HA -0.051 4.289 4.340 0.000 0.000 0.208 16 L C 1.794 178.618 176.870 -0.077 0.000 1.095 16 L CA 1.567 56.354 54.840 -0.088 0.000 0.770 16 L CB -0.034 41.954 42.059 -0.118 0.000 0.914 16 L HN 0.130 nan 8.230 nan 0.000 0.439 17 K N -0.538 119.812 120.400 -0.084 0.000 2.400 17 K HA 0.023 4.343 4.320 0.000 0.000 0.194 17 K C 0.280 176.863 176.600 -0.028 0.000 1.033 17 K CA 0.026 56.280 56.287 -0.056 0.000 1.021 17 K CB 0.262 32.727 32.500 -0.059 0.000 0.808 17 K HN 0.086 nan 8.250 nan 0.000 0.505 18 K N 0.797 121.179 120.400 -0.029 0.000 3.117 18 K HA -0.169 4.151 4.320 0.000 0.000 0.269 18 K C -0.649 175.950 176.600 -0.001 0.000 1.098 18 K CA 0.296 56.575 56.287 -0.014 0.000 0.785 18 K CB -1.792 30.701 32.500 -0.012 0.000 1.242 18 K HN 0.121 nan 8.250 nan 0.000 0.491 19 L N -0.352 120.873 121.223 0.004 0.000 2.335 19 L HA 0.449 4.789 4.340 0.000 0.000 0.268 19 L C 0.494 177.376 176.870 0.019 0.000 1.016 19 L CA -1.167 53.684 54.840 0.017 0.000 0.805 19 L CB 0.584 42.662 42.059 0.031 0.000 1.311 19 L HN -0.053 nan 8.230 nan 0.000 0.456 20 K N 0.055 120.470 120.400 0.025 0.000 2.350 20 K HA 0.207 4.527 4.320 0.000 0.000 0.279 20 K C -0.957 175.665 176.600 0.038 0.000 1.027 20 K CA -0.268 56.036 56.287 0.029 0.000 0.969 20 K CB 0.787 33.304 32.500 0.028 0.000 0.954 20 K HN 0.571 nan 8.250 nan 0.000 0.474 21 C N 3.704 123.031 119.300 0.045 0.000 2.350 21 C HA 0.232 4.692 4.460 0.000 0.000 0.348 21 C C 1.921 176.955 174.990 0.073 0.000 1.260 21 C CA -0.090 58.966 59.018 0.064 0.000 1.966 21 C CB 0.348 28.138 27.740 0.082 0.000 2.380 21 C HN 1.071 nan 8.230 nan 0.000 0.535 22 S N 2.914 118.662 115.700 0.081 0.000 2.406 22 S HA -0.055 4.415 4.470 0.000 0.000 0.228 22 S C 1.089 175.740 174.600 0.086 0.000 1.020 22 S CA 1.562 59.806 58.200 0.072 0.000 0.965 22 S CB -0.316 62.925 63.200 0.067 0.000 0.798 22 S HN 0.953 nan 8.310 nan 0.000 0.488 23 K N 0.225 120.713 120.400 0.146 0.000 3.583 23 K HA -0.167 4.153 4.320 0.000 0.000 0.287 23 K C -0.078 176.571 176.600 0.082 0.000 1.269 23 K CA 1.213 57.607 56.287 0.178 0.000 0.998 23 K CB -1.888 30.666 32.500 0.089 0.000 1.284 23 K HN 0.917 nan 8.250 nan 0.000 0.472 24 E N 2.914 123.167 120.200 0.087 0.000 2.442 24 E HA 0.049 4.399 4.350 0.000 0.000 0.262 24 E C -0.608 176.021 176.600 0.048 0.000 1.004 24 E CA 0.223 56.645 56.400 0.038 0.000 0.928 24 E CB 0.613 30.340 29.700 0.045 0.000 0.937 24 E HN 0.077 nan 8.360 nan 0.000 0.446 25 K N 2.766 123.152 120.400 -0.022 0.000 2.203 25 K HA 0.253 4.573 4.320 0.000 0.000 0.251 25 K C -1.588 175.027 176.600 0.025 0.000 0.944 25 K CA -1.768 54.510 56.287 -0.016 0.000 0.829 25 K CB 1.675 34.090 32.500 -0.142 0.000 1.125 25 K HN 0.505 nan 8.250 nan 0.000 0.430 26 P HA 0.030 nan 4.420 nan 0.000 0.217 26 P C -0.529 176.874 177.300 0.173 0.000 1.153 26 P CA 0.713 63.875 63.100 0.102 0.000 0.843 26 P CB 0.506 32.249 31.700 0.072 0.000 0.794 27 K N 0.286 120.764 120.400 0.129 0.000 2.156 27 K HA 0.385 4.705 4.320 0.000 0.000 0.271 27 K C 0.193 176.877 176.600 0.139 0.000 0.995 27 K CA -0.724 55.642 56.287 0.131 0.000 0.890 27 K CB 1.277 33.832 32.500 0.092 0.000 1.073 27 K HN 0.218 nan 8.250 nan 0.000 0.454 28 C N 0.430 119.823 119.300 0.155 0.000 2.349 28 C HA 0.760 5.220 4.460 0.000 0.000 0.361 28 C C 1.875 176.927 174.990 0.104 0.000 1.189 28 C CA -0.379 58.726 59.018 0.144 0.000 2.155 28 C CB 0.656 28.512 27.740 0.194 0.000 2.336 28 C HN 1.032 nan 8.230 nan 0.000 0.540 29 A N 1.957 124.830 122.820 0.087 0.000 2.623 29 A HA -0.329 3.991 4.320 0.000 0.000 0.260 29 A C 2.114 179.743 177.584 0.075 0.000 1.768 29 A CA 2.904 54.983 52.037 0.070 0.000 1.052 29 A CB -1.640 17.401 19.000 0.067 0.000 0.464 29 A HN 1.000 nan 8.150 nan 0.000 0.414 30 K N -1.509 118.950 120.400 0.097 0.000 2.032 30 K HA -0.262 4.058 4.320 0.000 0.000 0.218 30 K C 2.196 178.905 176.600 0.182 0.000 1.054 30 K CA 2.082 58.453 56.287 0.139 0.000 0.941 30 K CB -0.853 31.789 32.500 0.236 0.000 0.720 30 K HN 0.721 nan 8.250 nan 0.000 0.449 31 C N 0.608 120.043 119.300 0.226 0.000 2.410 31 C HA -0.113 4.347 4.460 0.000 0.000 0.281 31 C C 2.625 177.709 174.990 0.158 0.000 1.318 31 C CA 0.193 59.374 59.018 0.271 0.000 1.776 31 C CB -0.819 27.023 27.740 0.170 0.000 1.942 31 C HN 0.408 nan 8.230 nan 0.000 0.508 32 L N 1.137 122.417 121.223 0.094 0.000 2.049 32 L HA -0.018 4.322 4.340 0.000 0.000 0.203 32 L C 2.369 179.239 176.870 0.000 0.000 1.074 32 L CA 1.786 56.655 54.840 0.049 0.000 0.749 32 L CB -0.890 41.194 42.059 0.043 0.000 0.907 32 L HN 0.253 nan 8.230 nan 0.000 0.439 33 K N -0.003 120.388 120.400 -0.014 0.000 1.970 33 K HA -0.225 4.095 4.320 0.000 0.000 0.225 33 K C 1.514 178.013 176.600 -0.169 0.000 1.045 33 K CA 2.256 58.499 56.287 -0.073 0.000 1.002 33 K CB -0.674 31.787 32.500 -0.065 0.000 0.743 33 K HN 0.329 nan 8.250 nan 0.000 0.445 34 N N 1.762 120.277 118.700 -0.308 0.000 2.678 34 N HA -0.089 4.651 4.740 0.000 0.000 0.199 34 N C -0.521 174.626 175.510 -0.604 0.000 1.353 34 N CA -0.101 52.551 53.050 -0.663 0.000 0.916 34 N CB -0.287 37.322 38.487 -1.464 0.000 1.057 34 N HN 0.210 nan 8.380 nan 0.000 0.449 35 N N 0.511 119.065 118.700 -0.243 0.000 2.650 35 N HA -0.194 4.546 4.740 0.000 0.000 0.272 35 N C -1.410 174.103 175.510 0.004 0.000 1.058 35 N CA 0.641 53.636 53.050 -0.092 0.000 0.765 35 N CB -0.636 37.794 38.487 -0.095 0.000 0.902 35 N HN 0.338 nan 8.380 nan 0.000 0.551 36 W N 0.862 122.156 121.300 -0.009 0.000 2.639 36 W HA 0.345 5.005 4.660 -0.000 0.000 0.347 36 W C 0.910 177.418 176.519 -0.019 0.000 1.067 36 W CA -0.835 56.500 57.345 -0.016 0.000 1.218 36 W CB 0.591 30.038 29.460 -0.022 0.000 1.393 36 W HN 0.154 nan 8.180 nan 0.000 0.557 37 E N 2.238 122.564 120.200 0.212 0.000 1.858 37 E HA 0.025 4.375 4.350 0.000 0.000 0.278 37 E C -0.244 176.350 176.600 -0.011 0.000 1.172 37 E CA 0.016 56.455 56.400 0.065 0.000 1.127 37 E CB -0.055 29.660 29.700 0.024 0.000 1.084 37 E HN 0.334 nan 8.360 nan 0.000 0.455 38 C N 5.684 124.992 119.300 0.013 0.000 2.492 38 C HA 0.303 4.763 4.460 0.000 0.000 0.362 38 C C 0.175 175.096 174.990 -0.114 0.000 1.207 38 C CA -0.390 58.590 59.018 -0.062 0.000 1.626 38 C CB -1.197 26.545 27.740 0.004 0.000 2.239 38 C HN 0.599 nan 8.230 nan 0.000 0.547 39 R N 3.728 124.104 120.500 -0.206 0.000 2.589 39 R HA 0.399 4.739 4.340 0.000 0.000 0.293 39 R C -1.300 174.779 176.300 -0.367 0.000 0.963 39 R CA -0.394 55.601 56.100 -0.175 0.000 0.905 39 R CB 1.334 31.588 30.300 -0.076 0.000 1.144 39 R HN 0.709 nan 8.270 nan 0.000 0.459 40 Y N 0.987 121.282 120.300 -0.008 0.000 2.907 40 Y HA 0.216 4.766 4.550 0.000 0.000 0.332 40 Y C 0.118 176.012 175.900 -0.011 0.000 1.211 40 Y CA -0.368 57.726 58.100 -0.009 0.000 1.387 40 Y CB 0.717 39.175 38.460 -0.004 0.000 1.396 40 Y HN 0.481 nan 8.280 nan 0.000 0.519 41 S N 4.709 120.433 115.700 0.039 0.000 2.560 41 S HA 0.108 4.578 4.470 0.000 0.000 0.284 41 S C -2.003 172.622 174.600 0.042 0.000 1.327 41 S CA -1.049 57.167 58.200 0.027 0.000 1.055 41 S CB 0.183 63.376 63.200 -0.011 0.000 0.868 41 S HN 0.371 nan 8.310 nan 0.000 0.506 42 P HA 0.093 nan 4.420 nan 0.000 0.269 42 P C -0.923 176.388 177.300 0.017 0.000 1.209 42 P CA -0.510 62.606 63.100 0.027 0.000 0.776 42 P CB 0.270 31.982 31.700 0.019 0.000 0.876 43 K N 0.597 121.006 120.400 0.016 0.000 2.366 43 K HA 0.099 4.419 4.320 0.000 0.000 0.279 43 K C 0.515 177.117 176.600 0.002 0.000 1.098 43 K CA -0.028 56.265 56.287 0.010 0.000 1.087 43 K CB -0.844 31.661 32.500 0.009 0.000 0.901 43 K HN 0.280 nan 8.250 nan 0.000 0.463 44 T N 3.395 117.949 114.554 -0.000 0.000 2.738 44 T HA 0.078 4.428 4.350 0.000 0.000 0.293 44 T C -0.312 174.383 174.700 -0.007 0.000 0.913 44 T CA -0.637 61.461 62.100 -0.004 0.000 1.103 44 T CB 0.045 68.910 68.868 -0.006 0.000 0.880 44 T HN 0.354 nan 8.240 nan 0.000 0.526 45 K N 4.399 124.794 120.400 -0.009 0.000 2.237 45 K HA 0.427 4.747 4.320 0.000 0.000 0.270 45 K C 0.608 177.199 176.600 -0.015 0.000 1.015 45 K CA -0.275 56.003 56.287 -0.014 0.000 0.949 45 K CB 0.524 33.013 32.500 -0.018 0.000 0.976 45 K HN 0.494 nan 8.250 nan 0.000 0.472 46 R N 0.270 120.757 120.500 -0.021 0.000 2.919 46 R HA 0.454 4.794 4.340 0.000 0.000 0.260 46 R C -0.418 175.857 176.300 -0.042 0.000 1.067 46 R CA -0.910 55.178 56.100 -0.020 0.000 1.003 46 R CB 1.659 31.950 30.300 -0.015 0.000 1.192 46 R HN 0.859 nan 8.270 nan 0.000 0.488 47 S N 0.740 116.414 115.700 -0.043 0.000 2.652 47 S HA 0.463 4.933 4.470 0.000 0.000 0.270 47 S C -2.287 172.222 174.600 -0.152 0.000 1.243 47 S CA -1.306 56.819 58.200 -0.124 0.000 0.999 47 S CB 0.580 63.733 63.200 -0.079 0.000 0.973 47 S HN 0.317 nan 8.310 nan 0.000 0.544 48 P HA 0.162 nan 4.420 nan 0.000 0.267 48 P C -0.776 176.479 177.300 -0.075 0.000 1.205 48 P CA -0.382 62.616 63.100 -0.169 0.000 0.765 48 P CB 0.120 31.694 31.700 -0.209 0.000 0.828 49 L N 4.810 126.026 121.223 -0.012 0.000 2.395 49 L HA 0.223 4.563 4.340 0.000 0.000 0.268 49 L C 0.359 177.251 176.870 0.038 0.000 1.223 49 L CA 0.545 55.406 54.840 0.034 0.000 1.093 49 L CB -1.030 41.043 42.059 0.024 0.000 1.349 49 L HN 0.473 nan 8.230 nan 0.000 0.427 50 T N -0.612 113.983 114.554 0.068 0.000 2.910 50 T HA 0.401 4.751 4.350 0.000 0.000 0.287 50 T C 0.925 175.668 174.700 0.071 0.000 1.050 50 T CA -0.825 61.309 62.100 0.057 0.000 1.011 50 T CB 1.519 70.416 68.868 0.049 0.000 1.195 50 T HN 0.286 nan 8.240 nan 0.000 0.540 51 R N 0.559 121.087 120.500 0.047 0.000 2.115 51 R HA 0.189 4.529 4.340 0.000 0.000 0.230 51 R C 2.217 178.543 176.300 0.044 0.000 1.111 51 R CA 1.904 58.026 56.100 0.038 0.000 0.976 51 R CB -1.319 28.995 30.300 0.023 0.000 0.870 51 R HN 0.782 nan 8.270 nan 0.000 0.445 52 A N -1.065 121.790 122.820 0.059 0.000 1.970 52 A HA -0.097 4.223 4.320 0.000 0.000 0.216 52 A C 2.001 179.636 177.584 0.084 0.000 1.170 52 A CA 1.517 53.588 52.037 0.056 0.000 0.645 52 A CB -0.654 18.380 19.000 0.055 0.000 0.816 52 A HN 0.629 nan 8.150 nan 0.000 0.447 53 H N -0.827 118.244 119.070 0.003 0.000 2.399 53 H HA 0.186 4.742 4.556 0.000 0.000 0.300 53 H C 1.747 177.076 175.328 0.003 0.000 1.048 53 H CA 1.035 57.085 56.048 0.003 0.000 1.370 53 H CB -0.212 29.552 29.762 0.002 0.000 1.428 53 H HN 0.257 nan 8.280 nan 0.000 0.534 54 L N 0.070 121.295 121.223 0.004 0.000 2.064 54 L HA -0.270 4.070 4.340 0.000 0.000 0.216 54 L C 1.898 178.703 176.870 -0.109 0.000 1.077 54 L CA 2.191 56.986 54.840 -0.074 0.000 0.766 54 L CB -0.451 41.603 42.059 -0.008 0.000 0.890 54 L HN 0.454 nan 8.230 nan 0.000 0.435 55 T N -1.538 112.979 114.554 -0.062 0.000 2.857 55 T HA -0.170 4.180 4.350 0.000 0.000 0.266 55 T C 1.626 176.284 174.700 -0.071 0.000 1.048 55 T CA 1.162 63.233 62.100 -0.049 0.000 1.139 55 T CB -0.035 68.823 68.868 -0.017 0.000 0.874 55 T HN 0.254 nan 8.240 nan 0.000 0.455 56 E N 1.144 121.289 120.200 -0.093 0.000 2.051 56 E HA -0.089 4.261 4.350 0.000 0.000 0.192 56 E C 2.112 178.632 176.600 -0.133 0.000 0.991 56 E CA 0.972 57.319 56.400 -0.088 0.000 0.799 56 E CB -0.643 29.017 29.700 -0.066 0.000 0.748 56 E HN 0.240 nan 8.360 nan 0.000 0.449 57 V N 0.900 120.664 119.914 -0.250 0.000 2.358 57 V HA -0.214 3.906 4.120 0.000 0.000 0.246 57 V C 2.001 178.029 176.094 -0.110 0.000 1.047 57 V CA 2.143 64.318 62.300 -0.208 0.000 1.035 57 V CB -0.533 31.109 31.823 -0.301 0.000 0.658 57 V HN 0.318 nan 8.190 nan 0.000 0.452 58 E N 0.211 120.353 120.200 -0.096 0.000 2.209 58 E HA -0.183 4.167 4.350 0.000 0.000 0.196 58 E C 2.265 178.844 176.600 -0.034 0.000 0.993 58 E CA 1.523 57.892 56.400 -0.052 0.000 0.819 58 E CB -0.214 29.462 29.700 -0.040 0.000 0.745 58 E HN 0.517 nan 8.360 nan 0.000 0.477 59 S N 0.474 116.152 115.700 -0.036 0.000 2.436 59 S HA -0.024 4.446 4.470 0.000 0.000 0.228 59 S C 1.751 176.344 174.600 -0.011 0.000 1.014 59 S CA 0.549 58.737 58.200 -0.018 0.000 0.950 59 S CB 0.034 63.225 63.200 -0.016 0.000 0.784 59 S HN 0.198 nan 8.310 nan 0.000 0.504 60 R N 0.641 121.129 120.500 -0.019 0.000 2.073 60 R HA 0.069 4.409 4.340 0.000 0.000 0.229 60 R C 2.253 178.558 176.300 0.009 0.000 1.120 60 R CA 0.842 56.940 56.100 -0.003 0.000 0.967 60 R CB -0.518 29.778 30.300 -0.007 0.000 0.862 60 R HN 0.242 nan 8.270 nan 0.000 0.436 61 L N 1.582 122.803 121.223 -0.003 0.000 2.042 61 L HA -0.163 4.177 4.340 0.000 0.000 0.210 61 L C 1.975 178.857 176.870 0.021 0.000 1.076 61 L CA 1.896 56.739 54.840 0.004 0.000 0.749 61 L CB -0.455 41.596 42.059 -0.013 0.000 0.893 61 L HN 0.110 nan 8.230 nan 0.000 0.432 62 E N -0.045 120.164 120.200 0.014 0.000 2.118 62 E HA -0.227 4.123 4.350 0.000 0.000 0.195 62 E C 2.338 178.961 176.600 0.039 0.000 0.992 62 E CA 1.268 57.682 56.400 0.024 0.000 0.804 62 E CB -0.056 29.652 29.700 0.013 0.000 0.741 62 E HN 0.573 nan 8.360 nan 0.000 0.458 63 R N -0.032 120.490 120.500 0.037 0.000 2.073 63 R HA 0.017 4.357 4.340 0.000 0.000 0.229 63 R C 2.665 179.012 176.300 0.078 0.000 1.120 63 R CA 0.688 56.814 56.100 0.043 0.000 0.967 63 R CB -0.286 30.033 30.300 0.032 0.000 0.862 63 R HN 0.140 nan 8.270 nan 0.000 0.436 64 L N 0.569 121.855 121.223 0.104 0.000 2.083 64 L HA -0.166 4.174 4.340 0.000 0.000 0.209 64 L C 2.399 179.428 176.870 0.265 0.000 1.083 64 L CA 1.112 56.078 54.840 0.210 0.000 0.752 64 L CB -0.248 41.942 42.059 0.219 0.000 0.899 64 L HN 0.168 nan 8.230 nan 0.000 0.433 65 E N -0.284 120.007 120.200 0.152 0.000 2.118 65 E HA -0.236 4.114 4.350 0.000 0.000 0.195 65 E C 2.250 178.951 176.600 0.168 0.000 0.992 65 E CA 1.193 57.682 56.400 0.148 0.000 0.804 65 E CB 0.112 29.856 29.700 0.073 0.000 0.741 65 E HN 0.341 nan 8.360 nan 0.000 0.458 66 Q N -0.183 119.686 119.800 0.114 0.000 2.046 66 Q HA -0.112 4.228 4.340 0.000 0.000 0.200 66 Q C 2.187 178.224 176.000 0.061 0.000 0.975 66 Q CA 0.749 56.596 55.803 0.074 0.000 0.836 66 Q CB -0.459 28.303 28.738 0.041 0.000 0.896 66 Q HN 0.351 nan 8.270 nan 0.000 0.428 67 L N 0.003 121.258 121.223 0.054 0.000 2.042 67 L HA -0.143 4.197 4.340 0.000 0.000 0.210 67 L C 1.928 178.711 176.870 -0.145 0.000 1.076 67 L CA 1.660 56.461 54.840 -0.066 0.000 0.749 67 L CB -0.607 41.393 42.059 -0.097 0.000 0.893 67 L HN 0.148 nan 8.230 nan 0.000 0.432 68 F N -0.876 119.095 119.950 0.035 0.000 2.558 68 F HA -0.132 4.395 4.527 0.000 0.000 0.298 68 F C 2.359 178.217 175.800 0.097 0.000 1.119 68 F CA 0.288 58.340 58.000 0.087 0.000 1.451 68 F CB -0.157 38.958 39.000 0.192 0.000 1.091 68 F HN 0.036 nan 8.300 nan 0.000 0.563 69 L N -0.020 121.312 121.223 0.182 0.000 2.093 69 L HA -0.187 4.153 4.340 0.000 0.000 0.208 69 L C 1.937 178.844 176.870 0.063 0.000 1.085 69 L CA 1.498 56.416 54.840 0.130 0.000 0.755 69 L CB -0.268 41.840 42.059 0.082 0.000 0.904 69 L HN 0.218 nan 8.230 nan 0.000 0.435 70 L N -1.066 120.150 121.223 -0.010 0.000 2.179 70 L HA -0.174 4.166 4.340 0.000 0.000 0.208 70 L C 2.402 179.184 176.870 -0.147 0.000 1.096 70 L CA 0.313 55.114 54.840 -0.067 0.000 0.779 70 L CB -0.422 41.583 42.059 -0.089 0.000 0.922 70 L HN 0.184 nan 8.230 nan 0.000 0.443 71 I N -0.280 120.130 120.570 -0.266 0.000 2.277 71 I HA -0.125 4.045 4.170 0.000 0.000 0.243 71 I C 0.906 176.705 176.117 -0.531 0.000 1.094 71 I CA 0.930 61.898 61.300 -0.554 0.000 1.393 71 I CB -0.646 36.739 38.000 -1.025 0.000 1.078 71 I HN -0.007 nan 8.210 nan 0.000 0.417 72 F N 1.716 121.703 119.950 0.062 0.000 2.318 72 F HA 0.312 4.839 4.527 -0.000 0.000 0.356 72 F C -1.439 174.392 175.800 0.051 0.000 1.109 72 F CA -1.648 56.395 58.000 0.071 0.000 1.234 72 F CB 0.265 39.335 39.000 0.116 0.000 1.545 72 F HN -0.022 nan 8.300 nan 0.000 0.534 73 P HA -0.117 nan 4.420 nan 0.000 0.220 73 P C 0.261 177.627 177.300 0.110 0.000 1.148 73 P CA 1.015 64.177 63.100 0.104 0.000 0.803 73 P CB 0.230 31.961 31.700 0.052 0.000 0.782 74 R N 0.989 121.567 120.500 0.131 0.000 2.278 74 R HA 0.233 4.573 4.340 0.000 0.000 0.322 74 R C 0.394 176.752 176.300 0.096 0.000 1.058 74 R CA -0.723 55.435 56.100 0.097 0.000 0.991 74 R CB -0.782 29.564 30.300 0.077 0.000 1.140 74 R HN 0.288 nan 8.270 nan 0.000 0.518 75 E N 1.152 121.390 120.200 0.063 0.000 9.167 75 E HA -0.338 4.012 4.350 0.000 0.000 0.348 75 E C -0.807 175.770 176.600 -0.038 0.000 1.429 75 E CA 0.763 57.171 56.400 0.014 0.000 2.484 75 E CB 0.175 29.881 29.700 0.010 0.000 1.087 75 E HN 0.666 nan 8.360 nan 0.000 0.407 76 D N 0.726 121.096 120.400 -0.049 0.000 3.267 76 D HA -0.206 4.434 4.640 0.000 0.000 0.197 76 D C 1.264 177.476 176.300 -0.146 0.000 1.236 76 D CA 1.033 54.986 54.000 -0.078 0.000 0.604 76 D CB -0.752 40.011 40.800 -0.061 0.000 0.989 76 D HN 0.427 nan 8.370 nan 0.000 0.409 77 L N 0.118 121.236 121.223 -0.175 0.000 2.151 77 L HA -0.299 4.041 4.340 0.000 0.000 0.215 77 L C 1.423 178.167 176.870 -0.210 0.000 1.084 77 L CA 1.882 56.558 54.840 -0.273 0.000 0.764 77 L CB -0.079 41.889 42.059 -0.152 0.000 0.891 77 L HN 0.212 nan 8.230 nan 0.000 0.435 78 D N -0.844 119.476 120.400 -0.134 0.000 2.264 78 D HA -0.208 4.432 4.640 0.000 0.000 0.208 78 D C 2.161 178.399 176.300 -0.105 0.000 0.966 78 D CA 1.171 55.106 54.000 -0.107 0.000 0.864 78 D CB 0.043 40.800 40.800 -0.072 0.000 0.933 78 D HN 0.481 nan 8.370 nan 0.000 0.499 79 M N -0.119 119.413 119.600 -0.114 0.000 2.098 79 M HA -0.113 4.367 4.480 0.000 0.000 0.262 79 M C 1.783 178.017 176.300 -0.109 0.000 1.072 79 M CA 1.461 56.704 55.300 -0.095 0.000 1.133 79 M CB -0.336 32.212 32.600 -0.087 0.000 1.344 79 M HN -0.054 nan 8.290 nan 0.000 0.414 80 I N 1.288 121.762 120.570 -0.160 0.000 2.208 80 I HA -0.298 3.872 4.170 0.000 0.000 0.245 80 I C 2.510 178.545 176.117 -0.137 0.000 1.097 80 I CA 1.417 62.616 61.300 -0.167 0.000 1.363 80 I CB -1.039 36.794 38.000 -0.279 0.000 1.051 80 I HN 0.413 nan 8.210 nan 0.000 0.413 81 L N 0.594 121.726 121.223 -0.152 0.000 2.353 81 L HA -0.156 4.184 4.340 0.000 0.000 0.220 81 L C 2.333 179.150 176.870 -0.088 0.000 1.133 81 L CA 1.246 56.008 54.840 -0.129 0.000 0.798 81 L CB -0.492 41.483 42.059 -0.141 0.000 0.922 81 L HN 0.278 nan 8.230 nan 0.000 0.445 82 K N -0.722 119.632 120.400 -0.078 0.000 2.400 82 K HA 0.129 4.449 4.320 0.000 0.000 0.194 82 K C 0.788 177.361 176.600 -0.045 0.000 1.033 82 K CA 0.015 56.268 56.287 -0.056 0.000 1.021 82 K CB 0.277 32.746 32.500 -0.051 0.000 0.808 82 K HN 0.228 nan 8.250 nan 0.000 0.505 83 M N 0.086 119.658 119.600 -0.048 0.000 2.228 83 M HA -0.023 4.457 4.480 0.000 0.000 0.326 83 M C 0.602 176.886 176.300 -0.027 0.000 1.122 83 M CA 0.734 56.013 55.300 -0.035 0.000 1.161 83 M CB 0.818 33.397 32.600 -0.034 0.000 1.437 83 M HN -0.059 nan 8.290 nan 0.000 0.465 84 D N -0.740 119.648 120.400 -0.019 0.000 2.448 84 D HA 0.044 4.684 4.640 0.000 0.000 0.256 84 D C 0.037 176.333 176.300 -0.008 0.000 1.108 84 D CA -0.013 53.978 54.000 -0.014 0.000 0.848 84 D CB 0.700 41.492 40.800 -0.013 0.000 1.281 84 D HN 0.466 nan 8.370 nan 0.000 0.509 85 S N 0.515 116.211 115.700 -0.007 0.000 2.489 85 S HA 0.221 4.691 4.470 0.000 0.000 0.277 85 S C 1.049 175.651 174.600 0.004 0.000 1.230 85 S CA -0.695 57.504 58.200 -0.001 0.000 1.053 85 S CB 0.697 63.896 63.200 -0.001 0.000 0.955 85 S HN 0.131 nan 8.310 nan 0.000 0.488 86 L N 4.671 125.898 121.223 0.007 0.000 1.988 86 L HA -0.026 4.314 4.340 0.000 0.000 0.207 86 L C 2.747 179.626 176.870 0.016 0.000 1.071 86 L CA 1.779 56.628 54.840 0.014 0.000 0.744 86 L CB -1.308 40.760 42.059 0.014 0.000 0.893 86 L HN 0.728 nan 8.230 nan 0.000 0.433 87 Q N -0.233 119.575 119.800 0.013 0.000 2.047 87 Q HA -0.289 4.051 4.340 0.000 0.000 0.211 87 Q C 1.936 177.945 176.000 0.015 0.000 1.005 87 Q CA 2.159 57.970 55.803 0.014 0.000 0.866 87 Q CB -0.942 27.802 28.738 0.010 0.000 0.938 87 Q HN 0.496 nan 8.270 nan 0.000 0.414 88 D N 0.405 120.811 120.400 0.010 0.000 2.104 88 D HA -0.086 4.554 4.640 0.000 0.000 0.194 88 D C 2.082 178.389 176.300 0.013 0.000 0.994 88 D CA 0.801 54.806 54.000 0.008 0.000 0.830 88 D CB 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179.278 176.870 0.071 0.000 1.071 92 L CA 1.994 56.859 54.840 0.042 0.000 0.745 92 L CB -0.992 41.084 42.059 0.029 0.000 0.892 92 L HN 0.439 nan 8.230 nan 0.000 0.431 93 L N -0.227 121.052 121.223 0.094 0.000 2.201 93 L HA -0.181 4.159 4.340 0.000 0.000 0.212 93 L C 2.371 179.298 176.870 0.095 0.000 1.105 93 L CA 1.498 56.422 54.840 0.140 0.000 0.775 93 L CB -0.785 41.369 42.059 0.158 0.000 0.913 93 L HN 0.419 nan 8.230 nan 0.000 0.440 94 T N -3.120 111.472 114.554 0.064 0.000 3.098 94 T HA -0.041 4.309 4.350 0.000 0.000 0.266 94 T C 1.356 176.081 174.700 0.041 0.000 1.145 94 T CA 0.533 62.660 62.100 0.044 0.000 1.092 94 T CB -0.605 68.282 68.868 0.032 0.000 0.908 94 T HN 0.359 nan 8.240 nan 0.000 0.526 95 G N 1.387 110.218 108.800 0.052 0.000 3.284 95 G HA2 0.498 4.458 3.960 0.000 0.000 0.251 95 G HA3 0.498 4.458 3.960 0.000 0.000 0.251 95 G C -0.059 174.884 174.900 0.071 0.000 0.913 95 G CA -0.522 44.609 45.100 0.053 0.000 1.947 95 G HN 0.456 nan 8.290 nan 0.000 0.635 96 L N 0.000 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