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 1g6r_1_M DATA FIRST_RESID 1 DATA SEQUENCE IQKTPQIQVY SRHPPENGKP NILNCYVTQF HPPHIEIQML KNGKKIPKVE DATA SEQUENCE MSDMSFSKDW SFYILAHTEF TPTETDTYAC RVKHDSMAEP KTVYWDRDM VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.112 176.117 -0.009 0.000 1.063 1 I CA 0.000 61.242 61.300 -0.097 0.000 1.566 1 I CB 0.000 37.976 38.000 -0.040 0.000 1.214 2 Q N 2.174 122.008 119.800 0.056 0.000 2.281 2 Q HA 0.411 4.751 4.340 -0.000 0.000 0.263 2 Q C -1.652 174.446 176.000 0.164 0.000 0.989 2 Q CA -0.571 55.322 55.803 0.150 0.000 0.852 2 Q CB 2.650 31.414 28.738 0.043 0.000 1.337 2 Q HN 0.070 nan 8.270 nan 0.000 0.418 3 K N 1.404 121.978 120.400 0.289 0.000 2.535 3 K HA 0.333 4.653 4.320 -0.000 0.000 0.253 3 K C -1.015 175.770 176.600 0.309 0.000 0.953 3 K CA -0.242 56.193 56.287 0.246 0.000 0.863 3 K CB 1.540 34.188 32.500 0.246 0.000 1.111 3 K HN 0.450 nan 8.250 nan 0.000 0.431 4 T N 7.410 122.084 114.554 0.200 0.000 2.866 4 T HA 0.063 4.413 4.350 -0.000 0.000 0.293 4 T C -2.282 172.564 174.700 0.244 0.000 1.005 4 T CA -0.362 61.859 62.100 0.201 0.000 1.162 4 T CB 0.150 69.081 68.868 0.105 0.000 0.968 4 T HN 0.507 nan 8.240 nan 0.000 0.530 5 P HA 0.070 nan 4.420 nan 0.000 0.269 5 P C -0.746 176.631 177.300 0.129 0.000 1.209 5 P CA -0.424 62.818 63.100 0.235 0.000 0.776 5 P CB 0.674 32.380 31.700 0.010 0.000 0.876 6 Q N 2.215 122.087 119.800 0.120 0.000 2.282 6 Q HA 0.558 4.898 4.340 -0.000 0.000 0.260 6 Q C 0.105 176.136 176.000 0.052 0.000 0.964 6 Q CA -0.631 55.218 55.803 0.078 0.000 0.880 6 Q CB 1.720 30.502 28.738 0.073 0.000 1.286 6 Q HN 0.469 nan 8.270 nan 0.000 0.445 7 I N 0.627 121.234 120.570 0.062 0.000 2.693 7 I HA 0.436 4.606 4.170 -0.000 0.000 0.303 7 I C -0.140 176.054 176.117 0.128 0.000 1.025 7 I CA -0.840 60.501 61.300 0.069 0.000 1.086 7 I CB 1.894 39.918 38.000 0.040 0.000 1.268 7 I HN 0.323 nan 8.210 nan 0.000 0.440 8 Q N 3.454 123.359 119.800 0.175 0.000 2.263 8 Q HA 0.504 4.844 4.340 -0.000 0.000 0.266 8 Q C -1.810 174.305 176.000 0.191 0.000 1.002 8 Q CA -0.540 55.424 55.803 0.268 0.000 0.790 8 Q CB 3.105 32.100 28.738 0.429 0.000 1.272 8 Q HN 0.526 nan 8.270 nan 0.000 0.435 9 V N 4.591 124.609 119.914 0.173 0.000 2.435 9 V HA 0.677 4.797 4.120 -0.000 0.000 0.290 9 V C -0.823 175.311 176.094 0.067 0.000 1.030 9 V CA -0.481 61.806 62.300 -0.021 0.000 0.881 9 V CB 0.529 32.398 31.823 0.076 0.000 0.983 9 V HN 0.766 nan 8.190 nan 0.000 0.445 10 Y N 1.445 121.619 120.300 -0.210 0.000 2.818 10 Y HA 0.741 5.291 4.550 -0.000 0.000 0.341 10 Y C -0.343 175.288 175.900 -0.449 0.000 1.283 10 Y CA -1.048 56.922 58.100 -0.217 0.000 1.075 10 Y CB 0.730 39.196 38.460 0.010 0.000 1.370 10 Y HN 0.606 nan 8.280 nan 0.000 0.448 11 S N 0.441 116.141 115.700 0.000 0.000 2.745 11 S HA 0.562 5.032 4.470 -0.000 0.000 0.292 11 S C 0.622 175.366 174.600 0.240 0.000 1.133 11 S CA -0.336 57.831 58.200 -0.054 0.000 0.998 11 S CB 2.133 65.396 63.200 0.105 0.000 1.087 11 S HN 1.107 nan 8.310 nan 0.000 0.551 12 R N -0.039 120.569 120.500 0.179 0.000 2.105 12 R HA 0.238 4.578 4.340 -0.000 0.000 0.214 12 R C -0.230 176.160 176.300 0.150 0.000 1.091 12 R CA 0.338 56.553 56.100 0.192 0.000 1.007 12 R CB -0.604 29.794 30.300 0.163 0.000 0.912 12 R HN 0.692 nan 8.270 nan 0.000 0.450 13 H N 2.079 121.188 119.070 0.065 0.000 2.479 13 H HA 0.347 4.903 4.556 -0.000 0.000 0.335 13 H C -2.350 173.034 175.328 0.092 0.000 1.142 13 H CA -2.466 53.617 56.048 0.058 0.000 1.234 13 H CB 1.094 30.883 29.762 0.045 0.000 1.503 13 H HN 0.107 nan 8.280 nan 0.000 0.510 14 P HA -0.043 nan 4.420 nan 0.000 0.258 14 P C -2.379 175.030 177.300 0.182 0.000 1.172 14 P CA -0.702 62.490 63.100 0.153 0.000 0.762 14 P CB -0.163 31.595 31.700 0.097 0.000 0.764 15 P HA -0.004 nan 4.420 nan 0.000 0.271 15 P C -0.244 177.138 177.300 0.136 0.000 1.212 15 P CA 0.739 63.983 63.100 0.241 0.000 0.788 15 P CB 0.283 32.160 31.700 0.294 0.000 0.865 16 E N 0.215 120.475 120.200 0.100 0.000 3.329 16 E HA 0.015 4.365 4.350 -0.000 0.000 0.337 16 E C -1.205 175.403 176.600 0.013 0.000 1.105 16 E CA -0.375 56.054 56.400 0.048 0.000 0.644 16 E CB -0.784 28.940 29.700 0.041 0.000 1.235 16 E HN 0.403 nan 8.360 nan 0.000 0.483 17 N N 1.916 120.623 118.700 0.012 0.000 2.345 17 N HA 0.229 4.969 4.740 -0.000 0.000 0.243 17 N C 1.159 176.656 175.510 -0.021 0.000 1.246 17 N CA 1.524 54.569 53.050 -0.009 0.000 0.863 17 N CB 0.590 39.081 38.487 0.006 0.000 1.096 17 N HN 0.808 nan 8.380 nan 0.000 0.446 18 G N 0.730 109.508 108.800 -0.036 0.000 2.383 18 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.229 18 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.229 18 G C -0.116 174.756 174.900 -0.047 0.000 1.089 18 G CA -0.086 44.995 45.100 -0.032 0.000 0.640 18 G HN 0.528 nan 8.290 nan 0.000 0.510 19 K N 2.683 123.050 120.400 -0.055 0.000 2.205 19 K HA 0.465 4.785 4.320 -0.000 0.000 0.279 19 K C -2.345 174.191 176.600 -0.107 0.000 1.027 19 K CA -1.486 54.764 56.287 -0.063 0.000 0.932 19 K CB 1.710 34.184 32.500 -0.042 0.000 1.032 19 K HN 0.196 nan 8.250 nan 0.000 0.466 20 P HA 0.018 nan 4.420 nan 0.000 0.276 20 P C -1.116 176.118 177.300 -0.111 0.000 1.235 20 P CA 0.123 63.158 63.100 -0.108 0.000 0.772 20 P CB 0.792 32.456 31.700 -0.061 0.000 0.871 21 N N 2.431 121.075 118.700 -0.094 0.000 3.439 21 N HA 0.609 5.349 4.740 -0.000 0.000 0.343 21 N C -1.148 174.516 175.510 0.257 0.000 1.597 21 N CA -0.845 52.226 53.050 0.035 0.000 0.733 21 N CB 1.415 39.962 38.487 0.101 0.000 1.973 21 N HN 0.245 nan 8.380 nan 0.000 0.646 22 I N 1.535 122.268 120.570 0.272 0.000 2.802 22 I HA 0.393 4.563 4.170 -0.000 0.000 0.298 22 I C -1.331 174.636 176.117 -0.250 0.000 1.176 22 I CA -0.613 60.731 61.300 0.074 0.000 1.025 22 I CB 2.646 40.651 38.000 0.007 0.000 1.243 22 I HN 0.370 nan 8.210 nan 0.000 0.424 23 L N 5.015 125.851 121.223 -0.644 0.000 2.372 23 L HA 0.498 4.838 4.340 -0.000 0.000 0.274 23 L C -0.981 175.512 176.870 -0.628 0.000 0.988 23 L CA -0.393 53.892 54.840 -0.926 0.000 0.833 23 L CB 1.446 42.471 42.059 -1.724 0.000 1.236 23 L HN 0.625 nan 8.230 nan 0.000 0.410 24 N N 2.702 120.999 118.700 -0.671 0.000 2.434 24 N HA 0.457 5.197 4.740 -0.000 0.000 0.266 24 N C -0.829 174.297 175.510 -0.640 0.000 1.223 24 N CA -0.462 52.233 53.050 -0.592 0.000 0.972 24 N CB 1.385 39.482 38.487 -0.649 0.000 1.207 24 N HN 0.468 nan 8.380 nan 0.000 0.525 25 C N 1.914 121.012 119.300 -0.338 0.000 3.452 25 C HA 0.276 4.736 4.460 -0.000 0.000 0.251 25 C C -1.161 173.853 174.990 0.040 0.000 1.160 25 C CA -0.775 58.133 59.018 -0.183 0.000 1.328 25 C CB -1.738 25.914 27.740 -0.146 0.000 1.819 25 C HN 0.718 nan 8.230 nan 0.000 0.543 26 Y N 4.230 124.520 120.300 -0.017 0.000 2.783 26 Y HA 0.408 4.958 4.550 -0.000 0.000 0.359 26 Y C 0.089 176.070 175.900 0.134 0.000 1.220 26 Y CA 0.587 58.764 58.100 0.128 0.000 1.649 26 Y CB 0.131 38.740 38.460 0.248 0.000 1.273 26 Y HN 0.507 nan 8.280 nan 0.000 0.506 27 V N 6.509 126.478 119.914 0.092 0.000 2.439 27 V HA 0.598 4.718 4.120 -0.000 0.000 0.282 27 V C 0.269 176.427 176.094 0.105 0.000 1.039 27 V CA -0.040 62.263 62.300 0.005 0.000 0.913 27 V CB 1.270 33.025 31.823 -0.114 0.000 0.983 27 V HN 0.819 nan 8.190 nan 0.000 0.460 28 T N 0.567 115.201 114.554 0.133 0.000 2.681 28 T HA 0.535 4.885 4.350 -0.000 0.000 0.296 28 T C -0.162 174.772 174.700 0.389 0.000 1.157 28 T CA -0.549 61.698 62.100 0.246 0.000 1.025 28 T CB 1.346 70.098 68.868 -0.193 0.000 1.441 28 T HN 0.660 nan 8.240 nan 0.000 0.504 29 Q N 0.343 120.257 119.800 0.191 0.000 2.443 29 Q HA -0.157 4.183 4.340 -0.000 0.000 0.337 29 Q C -1.073 175.112 176.000 0.310 0.000 1.401 29 Q CA 0.708 56.615 55.803 0.173 0.000 0.943 29 Q CB -2.220 26.603 28.738 0.141 0.000 1.177 29 Q HN 0.636 nan 8.270 nan 0.000 0.394 30 F N -1.663 118.406 119.950 0.200 0.000 2.588 30 F HA 0.918 5.445 4.527 -0.000 0.000 0.314 30 F C -0.492 175.484 175.800 0.294 0.000 1.069 30 F CA -1.182 56.939 58.000 0.202 0.000 0.931 30 F CB 1.768 40.763 39.000 -0.010 0.000 1.260 30 F HN 0.107 nan 8.300 nan 0.000 0.465 31 H N 0.634 119.964 119.070 0.434 0.000 3.112 31 H HA 0.387 4.943 4.556 -0.000 0.000 0.347 31 H C -3.150 172.466 175.328 0.480 0.000 1.188 31 H CA -1.936 54.314 56.048 0.338 0.000 1.240 31 H CB 3.043 32.994 29.762 0.316 0.000 1.920 31 H HN 0.366 nan 8.280 nan 0.000 0.535 32 P HA 0.017 nan 4.420 nan 0.000 0.271 32 P C -1.949 175.259 177.300 -0.153 0.000 1.233 32 P CA -0.690 62.694 63.100 0.473 0.000 0.795 32 P CB 0.480 32.356 31.700 0.294 0.000 0.936 33 P HA -0.143 nan 4.420 nan 0.000 0.217 33 P C 0.225 177.320 177.300 -0.342 0.000 1.150 33 P CA 1.468 63.903 63.100 -1.108 0.000 0.832 33 P CB -0.380 30.596 31.700 -1.206 0.000 0.787 34 H N 0.327 119.242 119.070 -0.258 0.000 3.046 34 H HA 0.321 4.877 4.556 -0.000 0.000 0.303 34 H C -0.144 175.100 175.328 -0.141 0.000 1.002 34 H CA 0.203 56.166 56.048 -0.143 0.000 1.460 34 H CB -0.786 28.935 29.762 -0.069 0.000 1.493 34 H HN -0.035 nan 8.280 nan 0.000 0.559 35 I N 3.726 124.036 120.570 -0.434 0.000 2.842 35 I HA 0.207 4.377 4.170 -0.000 0.000 0.297 35 I C -1.321 174.549 176.117 -0.412 0.000 1.380 35 I CA -0.752 60.254 61.300 -0.492 0.000 1.018 35 I CB 1.894 39.521 38.000 -0.622 0.000 1.311 35 I HN 0.644 nan 8.210 nan 0.000 0.439 36 E N 6.339 126.336 120.200 -0.339 0.000 2.133 36 E HA 0.604 4.954 4.350 -0.000 0.000 0.274 36 E C -1.701 174.791 176.600 -0.179 0.000 0.930 36 E CA -0.555 55.715 56.400 -0.217 0.000 0.770 36 E CB 1.310 30.906 29.700 -0.173 0.000 1.104 36 E HN 0.415 nan 8.360 nan 0.000 0.403 37 I N 3.954 124.436 120.570 -0.146 0.000 2.439 37 I HA 0.241 4.411 4.170 -0.000 0.000 0.285 37 I C -0.593 175.463 176.117 -0.101 0.000 1.021 37 I CA -0.350 60.869 61.300 -0.134 0.000 1.091 37 I CB 1.841 39.752 38.000 -0.147 0.000 1.242 37 I HN 0.471 nan 8.210 nan 0.000 0.439 38 Q N 5.492 125.234 119.800 -0.096 0.000 2.342 38 Q HA 0.780 5.120 4.340 -0.000 0.000 0.267 38 Q C -0.926 175.019 176.000 -0.092 0.000 1.038 38 Q CA -0.771 54.981 55.803 -0.084 0.000 0.832 38 Q CB 3.072 31.767 28.738 -0.072 0.000 1.323 38 Q HN 0.590 nan 8.270 nan 0.000 0.448 39 M N 3.803 123.351 119.600 -0.087 0.000 2.528 39 M HA 0.650 5.130 4.480 -0.000 0.000 0.321 39 M C -1.879 174.385 176.300 -0.061 0.000 1.153 39 M CA -0.793 54.453 55.300 -0.089 0.000 0.951 39 M CB 1.425 33.962 32.600 -0.104 0.000 1.705 39 M HN 0.596 nan 8.290 nan 0.000 0.451 40 L N 1.178 122.374 121.223 -0.045 0.000 2.653 40 L HA 0.584 4.924 4.340 -0.000 0.000 0.257 40 L C -1.937 174.910 176.870 -0.039 0.000 0.969 40 L CA -0.841 53.978 54.840 -0.036 0.000 0.869 40 L CB 1.384 43.403 42.059 -0.067 0.000 1.439 40 L HN 0.826 nan 8.230 nan 0.000 0.414 41 K N 2.258 122.607 120.400 -0.085 0.000 2.339 41 K HA 0.498 4.818 4.320 -0.000 0.000 0.264 41 K C 0.031 176.513 176.600 -0.197 0.000 0.986 41 K CA -0.170 55.941 56.287 -0.292 0.000 0.866 41 K CB 0.617 32.950 32.500 -0.278 0.000 1.103 41 K HN 0.738 nan 8.250 nan 0.000 0.441 42 N N 3.125 121.714 118.700 -0.185 0.000 2.850 42 N HA -0.185 4.555 4.740 -0.000 0.000 0.249 42 N C 0.508 176.012 175.510 -0.009 0.000 1.060 42 N CA 1.388 54.400 53.050 -0.064 0.000 0.825 42 N CB -1.201 37.246 38.487 -0.066 0.000 1.132 42 N HN 1.076 nan 8.380 nan 0.000 0.564 43 G N -0.049 108.740 108.800 -0.018 0.000 2.195 43 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.246 43 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.246 43 G C -0.109 174.780 174.900 -0.018 0.000 0.984 43 G CA 0.756 45.855 45.100 -0.000 0.000 0.633 43 G HN 0.682 nan 8.290 nan 0.000 0.525 44 K N 1.175 121.559 120.400 -0.028 0.000 2.266 44 K HA 0.533 4.853 4.320 -0.000 0.000 0.274 44 K C -0.103 176.480 176.600 -0.028 0.000 1.090 44 K CA -0.984 55.289 56.287 -0.022 0.000 0.925 44 K CB 1.147 33.637 32.500 -0.017 0.000 1.225 44 K HN -0.073 nan 8.250 nan 0.000 0.458 45 K N 3.882 124.265 120.400 -0.028 0.000 2.364 45 K HA -0.087 4.233 4.320 -0.000 0.000 0.265 45 K C 0.459 177.045 176.600 -0.022 0.000 1.189 45 K CA 0.628 56.896 56.287 -0.031 0.000 1.224 45 K CB -0.530 31.952 32.500 -0.030 0.000 0.813 45 K HN 0.641 nan 8.250 nan 0.000 0.490 46 I N 6.180 126.739 120.570 -0.019 0.000 2.775 46 I HA -0.105 4.065 4.170 -0.000 0.000 0.290 46 I C -0.359 175.750 176.117 -0.013 0.000 1.203 46 I CA -0.960 60.340 61.300 -0.002 0.000 1.433 46 I CB 0.157 38.169 38.000 0.020 0.000 1.354 46 I HN 0.505 nan 8.210 nan 0.000 0.579 47 P HA -0.100 nan 4.420 nan 0.000 0.206 47 P C -0.480 176.805 177.300 -0.025 0.000 1.085 47 P CA 0.531 63.623 63.100 -0.012 0.000 0.746 47 P CB -0.006 31.693 31.700 -0.002 0.000 0.586 48 K N 0.496 120.883 120.400 -0.022 0.000 2.166 48 K HA 0.181 4.501 4.320 -0.000 0.000 0.258 48 K C -0.428 176.129 176.600 -0.071 0.000 1.207 48 K CA 0.055 56.319 56.287 -0.039 0.000 1.227 48 K CB -0.813 31.672 32.500 -0.025 0.000 0.872 48 K HN 0.007 nan 8.250 nan 0.000 0.426 49 V N 3.928 123.787 119.914 -0.091 0.000 2.357 49 V HA 0.068 4.188 4.120 -0.000 0.000 0.284 49 V C 0.332 176.317 176.094 -0.181 0.000 1.018 49 V CA -0.856 61.362 62.300 -0.137 0.000 0.841 49 V CB 1.249 33.007 31.823 -0.108 0.000 0.991 49 V HN 0.590 nan 8.190 nan 0.000 0.437 50 E N 4.603 124.608 120.200 -0.325 0.000 2.404 50 E HA 0.352 4.702 4.350 -0.000 0.000 0.261 50 E C -0.541 175.913 176.600 -0.243 0.000 1.074 50 E CA 0.029 56.188 56.400 -0.402 0.000 0.917 50 E CB 1.039 30.112 29.700 -1.045 0.000 0.965 50 E HN 0.364 nan 8.360 nan 0.000 0.433 51 M N 1.557 121.087 119.600 -0.116 0.000 2.238 51 M HA 0.104 4.584 4.480 -0.000 0.000 0.278 51 M C -0.330 175.990 176.300 0.032 0.000 1.040 51 M CA -0.629 54.655 55.300 -0.027 0.000 0.969 51 M CB 1.811 34.395 32.600 -0.027 0.000 1.694 51 M HN 0.468 nan 8.290 nan 0.000 0.472 52 S N 1.930 117.679 115.700 0.082 0.000 2.603 52 S HA 0.391 4.861 4.470 -0.000 0.000 0.268 52 S C -0.285 174.361 174.600 0.077 0.000 1.317 52 S CA -0.436 57.825 58.200 0.101 0.000 1.012 52 S CB 0.749 64.038 63.200 0.149 0.000 0.926 52 S HN 0.601 nan 8.310 nan 0.000 0.539 53 D N 1.159 121.596 120.400 0.063 0.000 2.399 53 D HA 0.249 4.889 4.640 -0.000 0.000 0.241 53 D C 0.231 176.549 176.300 0.030 0.000 1.133 53 D CA 0.172 54.197 54.000 0.041 0.000 0.890 53 D CB 0.370 41.189 40.800 0.031 0.000 1.201 53 D HN 0.629 nan 8.370 nan 0.000 0.432 54 M N 1.588 121.202 119.600 0.023 0.000 2.232 54 M HA 0.219 4.699 4.480 -0.000 0.000 0.321 54 M C -0.519 175.730 176.300 -0.085 0.000 1.101 54 M CA 0.810 56.113 55.300 0.005 0.000 1.181 54 M CB 0.353 32.983 32.600 0.051 0.000 1.432 54 M HN 0.424 nan 8.290 nan 0.000 0.457 55 S N 1.259 116.787 115.700 -0.285 0.000 2.843 55 S HA 0.831 5.301 4.470 -0.000 0.000 0.301 55 S C -1.582 172.769 174.600 -0.415 0.000 1.206 55 S CA -0.661 57.240 58.200 -0.498 0.000 0.875 55 S CB 1.614 64.166 63.200 -1.079 0.000 1.248 55 S HN 0.755 nan 8.310 nan 0.000 0.555 56 F N -0.530 119.099 119.950 -0.535 0.000 2.652 56 F HA 0.715 5.242 4.527 -0.000 0.000 0.320 56 F C -0.612 175.206 175.800 0.031 0.000 1.115 56 F CA -0.777 57.041 58.000 -0.303 0.000 1.053 56 F CB 0.277 38.846 39.000 -0.718 0.000 1.297 56 F HN 0.422 nan 8.300 nan 0.000 0.471 57 S N 2.105 117.966 115.700 0.268 0.000 2.612 57 S HA 0.119 4.589 4.470 -0.000 0.000 0.253 57 S C 1.014 175.599 174.600 -0.026 0.000 1.346 57 S CA -0.408 57.846 58.200 0.089 0.000 0.976 57 S CB 0.598 63.831 63.200 0.054 0.000 0.949 57 S HN 0.713 nan 8.310 nan 0.000 0.584 58 K N 1.529 121.848 120.400 -0.135 0.000 2.442 58 K HA -0.032 4.288 4.320 -0.000 0.000 0.198 58 K C 1.165 177.485 176.600 -0.467 0.000 1.042 58 K CA 0.845 56.969 56.287 -0.271 0.000 0.958 58 K CB -0.153 32.213 32.500 -0.224 0.000 0.766 58 K HN 0.594 nan 8.250 nan 0.000 0.474 59 D N -2.041 118.175 120.400 -0.307 0.000 2.342 59 D HA -0.075 4.565 4.640 -0.000 0.000 0.221 59 D C -0.059 176.117 176.300 -0.207 0.000 1.101 59 D CA -0.150 53.641 54.000 -0.347 0.000 0.837 59 D CB -0.148 40.587 40.800 -0.110 0.000 0.938 59 D HN 0.353 nan 8.370 nan 0.000 0.508 60 W N 0.272 121.621 121.300 0.082 0.000 0.883 60 W HA -0.290 4.370 4.660 -0.000 0.000 0.225 60 W C 0.670 177.034 176.519 -0.258 0.000 0.945 60 W CA 0.346 57.642 57.345 -0.081 0.000 0.357 60 W CB -2.122 27.277 29.460 -0.101 0.000 1.943 60 W HN 0.126 nan 8.180 nan 0.000 1.179 61 S N 1.771 117.530 115.700 0.098 0.000 2.558 61 S HA 0.346 4.816 4.470 -0.000 0.000 0.288 61 S C -0.300 174.178 174.600 -0.203 0.000 1.318 61 S CA -0.188 57.998 58.200 -0.023 0.000 1.056 61 S CB 0.472 63.709 63.200 0.063 0.000 0.853 61 S HN 0.091 nan 8.310 nan 0.000 0.505 62 F N 1.301 120.999 119.950 -0.420 0.000 2.380 62 F HA 0.611 5.138 4.527 -0.000 0.000 0.321 62 F C 0.193 175.695 175.800 -0.497 0.000 1.103 62 F CA -0.869 56.812 58.000 -0.531 0.000 1.067 62 F CB 0.830 39.289 39.000 -0.903 0.000 1.265 62 F HN 0.751 nan 8.300 nan 0.000 0.517 63 Y N 0.728 121.015 120.300 -0.021 0.000 2.479 63 Y HA 0.754 5.304 4.550 -0.000 0.000 0.338 63 Y C -1.868 174.182 175.900 0.250 0.000 1.055 63 Y CA -1.866 56.302 58.100 0.114 0.000 1.023 63 Y CB 1.221 39.712 38.460 0.052 0.000 1.287 63 Y HN 0.538 nan 8.280 nan 0.000 0.447 64 I N 4.496 125.352 120.570 0.478 0.000 2.722 64 I HA 0.629 4.799 4.170 -0.000 0.000 0.295 64 I C -2.172 174.157 176.117 0.354 0.000 1.161 64 I CA -1.535 59.976 61.300 0.352 0.000 1.032 64 I CB 2.283 40.447 38.000 0.273 0.000 1.244 64 I HN 0.917 nan 8.210 nan 0.000 0.421 65 L N 7.498 128.912 121.223 0.317 0.000 2.313 65 L HA 0.970 5.310 4.340 -0.000 0.000 0.283 65 L C -0.965 175.998 176.870 0.156 0.000 1.013 65 L CA -0.239 54.766 54.840 0.275 0.000 0.816 65 L CB 1.343 43.565 42.059 0.272 0.000 1.236 65 L HN 0.833 nan 8.230 nan 0.000 0.419 66 A N 4.576 127.444 122.820 0.079 0.000 2.337 66 A HA 0.732 5.052 4.320 -0.000 0.000 0.329 66 A C -1.192 176.386 177.584 -0.010 0.000 1.146 66 A CA -0.434 51.601 52.037 -0.003 0.000 0.800 66 A CB 0.749 19.713 19.000 -0.060 0.000 1.220 66 A HN 0.925 nan 8.150 nan 0.000 0.472 67 H N 0.012 119.008 119.070 -0.124 0.000 2.954 67 H HA 0.641 5.197 4.556 -0.000 0.000 0.361 67 H C -1.779 173.450 175.328 -0.164 0.000 1.122 67 H CA -0.548 55.391 56.048 -0.183 0.000 1.217 67 H CB 1.344 31.022 29.762 -0.140 0.000 1.776 67 H HN 0.390 nan 8.280 nan 0.000 0.533 68 T N 3.525 117.994 114.554 -0.141 0.000 2.807 68 T HA 0.189 4.539 4.350 -0.000 0.000 0.279 68 T C -0.057 174.616 174.700 -0.045 0.000 0.993 68 T CA -0.955 61.065 62.100 -0.133 0.000 0.970 68 T CB 1.639 70.408 68.868 -0.164 0.000 0.950 68 T HN 0.660 nan 8.240 nan 0.000 0.441 69 E N 3.318 123.559 120.200 0.069 0.000 2.384 69 E HA 0.484 4.834 4.350 -0.000 0.000 0.266 69 E C -0.527 176.218 176.600 0.242 0.000 1.012 69 E CA -0.568 55.918 56.400 0.142 0.000 0.901 69 E CB 0.431 30.194 29.700 0.106 0.000 0.967 69 E HN 0.514 nan 8.360 nan 0.000 0.435 70 F N -0.556 119.364 119.950 -0.050 0.000 2.877 70 F HA 0.597 5.124 4.527 -0.000 0.000 0.319 70 F C -1.801 173.981 175.800 -0.029 0.000 1.174 70 F CA -1.480 56.500 58.000 -0.034 0.000 0.903 70 F CB 1.180 40.124 39.000 -0.093 0.000 1.357 70 F HN 0.267 nan 8.300 nan 0.000 0.472 71 T N 3.411 117.660 114.554 -0.508 0.000 3.050 71 T HA 0.465 4.815 4.350 -0.000 0.000 0.310 71 T C -3.014 171.394 174.700 -0.488 0.000 0.978 71 T CA -0.910 60.854 62.100 -0.561 0.000 1.013 71 T CB 1.764 70.515 68.868 -0.195 0.000 1.000 71 T HN 0.574 nan 8.240 nan 0.000 0.447 72 P HA 0.257 nan 4.420 nan 0.000 0.268 72 P C -0.437 176.872 177.300 0.015 0.000 1.205 72 P CA 0.011 63.033 63.100 -0.131 0.000 0.771 72 P CB 0.774 32.465 31.700 -0.016 0.000 0.858 73 T N 0.670 115.296 114.554 0.120 0.000 3.262 73 T HA 0.167 4.517 4.350 -0.000 0.000 0.336 73 T C 0.825 175.569 174.700 0.075 0.000 0.911 73 T CA -0.312 61.831 62.100 0.072 0.000 1.154 73 T CB 0.054 68.959 68.868 0.061 0.000 1.007 73 T HN 0.411 nan 8.240 nan 0.000 0.488 74 E N 2.049 122.276 120.200 0.045 0.000 2.804 74 E HA -0.304 4.046 4.350 -0.000 0.000 0.249 74 E C 1.467 178.083 176.600 0.027 0.000 1.029 74 E CA 3.051 59.465 56.400 0.022 0.000 1.625 74 E CB -0.775 28.930 29.700 0.009 0.000 1.500 74 E HN 0.747 nan 8.360 nan 0.000 0.428 75 T N -0.090 114.486 114.554 0.036 0.000 2.684 75 T HA -0.092 4.258 4.350 -0.000 0.000 0.253 75 T C 0.309 175.036 174.700 0.045 0.000 1.057 75 T CA 1.028 63.146 62.100 0.031 0.000 1.162 75 T CB -0.697 68.184 68.868 0.022 0.000 0.868 75 T HN 0.476 nan 8.240 nan 0.000 0.409 76 D N 1.860 122.293 120.400 0.055 0.000 2.341 76 D HA 0.190 4.830 4.640 -0.000 0.000 0.233 76 D C 0.345 176.681 176.300 0.061 0.000 1.270 76 D CA 0.474 54.489 54.000 0.026 0.000 0.883 76 D CB -0.113 40.684 40.800 -0.004 0.000 1.207 76 D HN 0.598 nan 8.370 nan 0.000 0.471 77 T N -4.046 110.474 114.554 -0.056 0.000 2.812 77 T HA 0.648 4.998 4.350 -0.000 0.000 0.294 77 T C -1.292 173.288 174.700 -0.201 0.000 1.159 77 T CA -0.914 61.243 62.100 0.095 0.000 1.008 77 T CB 1.003 70.003 68.868 0.220 0.000 1.289 77 T HN 0.443 nan 8.240 nan 0.000 0.514 78 Y N -0.841 119.673 120.300 0.356 0.000 2.562 78 Y HA 0.833 5.383 4.550 -0.000 0.000 0.345 78 Y C 0.079 176.025 175.900 0.076 0.000 1.045 78 Y CA -0.848 57.378 58.100 0.210 0.000 1.028 78 Y CB 2.326 40.931 38.460 0.242 0.000 1.297 78 Y HN 1.265 nan 8.280 nan 0.000 0.463 79 A N 0.228 123.045 122.820 -0.006 0.000 2.586 79 A HA 0.731 5.051 4.320 -0.000 0.000 0.290 79 A C -1.980 175.500 177.584 -0.172 0.000 1.086 79 A CA -0.747 51.158 52.037 -0.219 0.000 0.665 79 A CB 1.259 19.732 19.000 -0.879 0.000 1.279 79 A HN 0.828 nan 8.150 nan 0.000 0.423 80 C N 0.636 119.846 119.300 -0.150 0.000 2.441 80 C HA 0.819 5.279 4.460 -0.000 0.000 0.318 80 C C -0.017 174.907 174.990 -0.110 0.000 1.222 80 C CA -0.454 58.491 59.018 -0.121 0.000 1.474 80 C CB 0.727 28.407 27.740 -0.100 0.000 2.125 80 C HN 0.879 nan 8.230 nan 0.000 0.479 81 R N 4.023 124.459 120.500 -0.107 0.000 2.387 81 R HA 0.768 5.108 4.340 -0.000 0.000 0.314 81 R C -0.796 175.448 176.300 -0.093 0.000 0.958 81 R CA -0.285 55.762 56.100 -0.089 0.000 0.846 81 R CB 1.321 31.572 30.300 -0.082 0.000 1.147 81 R HN 0.728 nan 8.270 nan 0.000 0.447 82 V N 0.513 120.372 119.914 -0.091 0.000 2.960 82 V HA 0.685 4.805 4.120 -0.000 0.000 0.315 82 V C -1.169 174.863 176.094 -0.103 0.000 1.087 82 V CA -0.975 61.251 62.300 -0.124 0.000 0.982 82 V CB 2.004 33.730 31.823 -0.160 0.000 1.039 82 V HN 0.849 nan 8.190 nan 0.000 0.437 83 K N 1.853 122.177 120.400 -0.127 0.000 2.507 83 K HA 0.512 4.832 4.320 -0.000 0.000 0.251 83 K C -1.745 174.812 176.600 -0.072 0.000 0.943 83 K CA -0.556 55.677 56.287 -0.089 0.000 0.794 83 K CB 1.508 33.951 32.500 -0.094 0.000 1.188 83 K HN 1.182 nan 8.250 nan 0.000 0.428 84 H N 3.791 122.775 119.070 -0.142 0.000 2.966 84 H HA 0.108 4.664 4.556 -0.000 0.000 0.347 84 H C -0.107 175.189 175.328 -0.053 0.000 1.048 84 H CA -0.702 55.274 56.048 -0.120 0.000 1.295 84 H CB 1.587 31.289 29.762 -0.100 0.000 1.744 84 H HN 0.755 nan 8.280 nan 0.000 0.513 85 D N 2.554 122.979 120.400 0.043 0.000 2.315 85 D HA -0.242 4.398 4.640 -0.000 0.000 0.198 85 D C 1.826 177.997 176.300 -0.214 0.000 1.010 85 D CA 1.966 55.927 54.000 -0.066 0.000 0.911 85 D CB 0.213 41.037 40.800 0.040 0.000 0.897 85 D HN 0.615 nan 8.370 nan 0.000 0.455 86 S N 1.371 116.755 115.700 -0.526 0.000 2.354 86 S HA -0.129 4.341 4.470 -0.000 0.000 0.200 86 S C 1.351 175.841 174.600 -0.183 0.000 1.055 86 S CA 0.069 58.047 58.200 -0.371 0.000 1.077 86 S CB -0.806 62.097 63.200 -0.494 0.000 0.992 86 S HN 0.349 nan 8.310 nan 0.000 0.423 87 M N 1.617 121.129 119.600 -0.147 0.000 2.286 87 M HA 0.328 4.808 4.480 -0.000 0.000 0.365 87 M C 1.205 177.474 176.300 -0.052 0.000 1.443 87 M CA 0.248 55.510 55.300 -0.062 0.000 0.951 87 M CB 0.006 32.589 32.600 -0.029 0.000 1.961 87 M HN 0.440 nan 8.290 nan 0.000 0.468 88 A N 3.489 126.289 122.820 -0.033 0.000 1.841 88 A HA -0.075 4.245 4.320 -0.000 0.000 0.216 88 A C 0.965 178.538 177.584 -0.018 0.000 1.199 88 A CA 1.350 53.372 52.037 -0.025 0.000 0.621 88 A CB -0.289 18.702 19.000 -0.015 0.000 0.835 88 A HN 0.890 nan 8.150 nan 0.000 0.445 89 E N 0.508 120.702 120.200 -0.011 0.000 2.227 89 E HA 0.406 4.756 4.350 -0.000 0.000 0.282 89 E C -2.467 174.129 176.600 -0.008 0.000 1.015 89 E CA -2.343 54.053 56.400 -0.007 0.000 0.823 89 E CB 0.165 29.866 29.700 0.001 0.000 1.081 89 E HN 0.185 nan 8.360 nan 0.000 0.396 90 P HA -0.052 nan 4.420 nan 0.000 0.266 90 P C -0.397 176.898 177.300 -0.009 0.000 1.186 90 P CA 0.511 63.600 63.100 -0.018 0.000 0.767 90 P CB 0.504 32.191 31.700 -0.022 0.000 0.820 91 K N 0.957 121.348 120.400 -0.015 0.000 2.270 91 K HA 0.566 4.886 4.320 -0.000 0.000 0.255 91 K C -0.615 175.977 176.600 -0.013 0.000 0.936 91 K CA -0.575 55.711 56.287 -0.002 0.000 0.809 91 K CB 1.322 33.826 32.500 0.007 0.000 1.131 91 K HN 0.466 nan 8.250 nan 0.000 0.427 92 T N 0.773 115.330 114.554 0.006 0.000 2.924 92 T HA 0.656 5.006 4.350 -0.000 0.000 0.291 92 T C -1.444 173.272 174.700 0.027 0.000 1.045 92 T CA -0.603 61.487 62.100 -0.016 0.000 1.015 92 T CB 1.392 70.247 68.868 -0.023 0.000 1.103 92 T HN 0.242 nan 8.240 nan 0.000 0.496 93 V N 3.384 123.292 119.914 -0.011 0.000 2.777 93 V HA 0.404 4.524 4.120 -0.000 0.000 0.306 93 V C -1.515 174.606 176.094 0.046 0.000 1.112 93 V CA -0.982 61.367 62.300 0.082 0.000 0.917 93 V CB 1.858 33.731 31.823 0.084 0.000 1.018 93 V HN 0.952 nan 8.190 nan 0.000 0.426 94 Y N 2.284 122.653 120.300 0.114 0.000 2.310 94 Y HA 0.350 4.900 4.550 -0.000 0.000 0.326 94 Y C 0.064 176.113 175.900 0.247 0.000 1.151 94 Y CA -0.149 58.050 58.100 0.164 0.000 1.195 94 Y CB 0.966 39.498 38.460 0.120 0.000 1.210 94 Y HN 0.780 nan 8.280 nan 0.000 0.483 95 W N 5.652 127.073 121.300 0.201 0.000 2.591 95 W HA 0.037 4.697 4.660 -0.000 0.000 0.330 95 W C 0.287 176.916 176.519 0.184 0.000 1.435 95 W CA -0.852 56.590 57.345 0.162 0.000 1.350 95 W CB 0.152 29.703 29.460 0.151 0.000 1.434 95 W HN 0.485 nan 8.180 nan 0.000 0.553 96 D N 6.277 126.841 120.400 0.273 0.000 3.085 96 D HA -0.024 4.616 4.640 -0.000 0.000 0.243 96 D C 1.909 178.096 176.300 -0.190 0.000 1.232 96 D CA 0.062 54.071 54.000 0.015 0.000 0.913 96 D CB -0.383 40.481 40.800 0.106 0.000 1.108 96 D HN 0.746 nan 8.370 nan 0.000 0.468 97 R N 0.837 120.780 120.500 -0.929 0.000 2.664 97 R HA -0.295 4.045 4.340 -0.000 0.000 0.161 97 R C -0.370 175.920 176.300 -0.017 0.000 0.645 97 R CA 2.638 58.208 56.100 -0.883 0.000 0.448 97 R CB -0.568 29.241 30.300 -0.818 0.000 0.669 97 R HN 0.322 nan 8.270 nan 0.000 0.311 98 D N -0.103 120.289 120.400 -0.013 0.000 2.540 98 D HA 0.403 5.043 4.640 -0.000 0.000 0.251 98 D C -0.201 176.162 176.300 0.105 0.000 1.159 98 D CA -0.190 53.854 54.000 0.073 0.000 0.974 98 D CB 1.018 41.834 40.800 0.026 0.000 0.996 98 D HN 0.137 nan 8.370 nan 0.000 0.512 99 M N 0.000 119.711 119.600 0.186 0.000 2.572 99 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 99 M CA 0.000 55.403 55.300 0.172 0.000 0.988 99 M CB 0.000 32.714 32.600 0.190 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411