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 3oqn_1_D DATA FIRST_RESID 2 DATA SEQUENCE AQKTFKVTAD SGIHARPATV LVQTASKYDA DVNLEYNGKT VNLKXIMGVM DATA SEQUENCE SLGIAKGAEI TISASGADEN DALNALEETM KSEGLGE 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.595 177.584 0.018 0.000 1.274 2 A CA 0.000 52.039 52.037 0.003 0.000 0.836 2 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 3 Q N 1.343 121.159 119.800 0.026 0.000 3.022 3 Q HA 0.870 5.207 4.340 -0.005 0.000 0.313 3 Q C -0.661 175.375 176.000 0.060 0.000 1.018 3 Q CA -0.911 54.925 55.803 0.054 0.000 0.799 3 Q CB 1.817 30.585 28.738 0.050 0.000 1.498 3 Q HN 0.931 nan 8.270 nan 0.000 0.494 4 K N -0.227 120.234 120.400 0.101 0.000 2.738 4 K HA 0.241 4.558 4.320 -0.005 0.000 0.278 4 K C -1.570 175.099 176.600 0.115 0.000 1.069 4 K CA -0.081 56.227 56.287 0.035 0.000 0.942 4 K CB 1.658 34.141 32.500 -0.029 0.000 1.381 4 K HN 0.708 nan 8.250 nan 0.000 0.399 5 T N 3.296 117.828 114.554 -0.036 0.000 2.913 5 T HA 0.632 4.979 4.350 -0.005 0.000 0.287 5 T C -0.845 173.791 174.700 -0.106 0.000 1.008 5 T CA -0.025 62.118 62.100 0.072 0.000 1.067 5 T CB 0.190 69.070 68.868 0.020 0.000 0.996 5 T HN 0.291 nan 8.240 nan 0.000 0.513 6 F N 0.777 120.737 119.950 0.016 0.000 2.613 6 F HA 0.486 5.010 4.527 -0.004 0.000 0.314 6 F C -0.026 175.788 175.800 0.023 0.000 1.075 6 F CA -1.369 56.641 58.000 0.016 0.000 0.945 6 F CB 1.724 40.733 39.000 0.016 0.000 1.310 6 F HN 0.349 nan 8.300 nan 0.000 0.467 7 K N 0.969 121.489 120.400 0.199 0.000 2.473 7 K HA 0.541 4.858 4.320 -0.005 0.000 0.246 7 K C -0.805 175.869 176.600 0.123 0.000 1.011 7 K CA -0.817 55.546 56.287 0.126 0.000 0.984 7 K CB 1.335 33.877 32.500 0.069 0.000 1.250 7 K HN 0.539 nan 8.250 nan 0.000 0.454 8 V N 0.705 120.690 119.914 0.119 0.000 2.906 8 V HA -0.163 3.954 4.120 -0.005 0.000 0.265 8 V C 1.282 177.415 176.094 0.066 0.000 0.954 8 V CA 1.118 63.468 62.300 0.082 0.000 1.161 8 V CB -0.479 31.383 31.823 0.065 0.000 0.849 8 V HN 0.962 nan 8.190 nan 0.000 0.460 9 T N 3.547 118.141 114.554 0.065 0.000 3.023 9 T HA 0.206 4.554 4.350 -0.005 0.000 0.266 9 T C 1.181 175.905 174.700 0.040 0.000 1.093 9 T CA 0.708 62.839 62.100 0.052 0.000 1.129 9 T CB -0.327 68.573 68.868 0.054 0.000 0.899 9 T HN 1.577 nan 8.240 nan 0.000 0.491 10 A N 1.399 124.239 122.820 0.035 0.000 2.586 10 A HA 0.078 4.395 4.320 -0.005 0.000 0.231 10 A C 1.236 178.839 177.584 0.032 0.000 1.055 10 A CA 0.393 52.446 52.037 0.027 0.000 0.756 10 A CB -0.121 18.889 19.000 0.016 0.000 0.988 10 A HN 0.479 nan 8.150 nan 0.000 0.509 11 D N 0.355 120.773 120.400 0.030 0.000 2.194 11 D HA -0.096 4.541 4.640 -0.005 0.000 0.204 11 D C 1.964 178.287 176.300 0.038 0.000 0.964 11 D CA 1.974 55.992 54.000 0.031 0.000 0.846 11 D CB 0.127 40.941 40.800 0.024 0.000 0.962 11 D HN 0.565 nan 8.370 nan 0.000 0.490 12 S N -1.601 114.128 115.700 0.047 0.000 2.512 12 S HA 0.500 4.967 4.470 -0.005 0.000 0.216 12 S C 1.204 175.877 174.600 0.122 0.000 1.006 12 S CA 0.310 58.555 58.200 0.074 0.000 0.915 12 S CB 0.864 64.105 63.200 0.068 0.000 0.824 12 S HN 0.422 nan 8.310 nan 0.000 0.497 13 G N 1.537 110.376 108.800 0.065 0.000 2.545 13 G HA2 -0.128 3.830 3.960 -0.005 0.000 0.216 13 G HA3 -0.128 3.830 3.960 -0.005 0.000 0.216 13 G C -0.863 174.001 174.900 -0.059 0.000 1.314 13 G CA -0.432 44.676 45.100 0.014 0.000 0.906 13 G HN 0.405 nan 8.290 nan 0.000 0.563 14 I N 2.809 123.246 120.570 -0.223 0.000 2.281 14 I HA 0.588 4.755 4.170 -0.005 0.000 0.293 14 I C 0.563 176.354 176.117 -0.543 0.000 1.085 14 I CA 0.241 61.368 61.300 -0.287 0.000 1.257 14 I CB 0.503 38.328 38.000 -0.291 0.000 1.430 14 I HN 0.581 nan 8.210 nan 0.000 0.489 15 H N 3.474 122.515 119.070 -0.049 0.000 3.001 15 H HA 0.674 5.230 4.556 -0.001 0.000 0.266 15 H C 0.517 175.826 175.328 -0.032 0.000 1.532 15 H CA -0.294 55.730 56.048 -0.042 0.000 1.187 15 H CB 0.678 30.418 29.762 -0.036 0.000 1.881 15 H HN 0.450 nan 8.280 nan 0.000 0.643 16 A N 0.473 123.375 122.820 0.138 0.000 5.868 16 A HA -0.358 3.959 4.320 -0.005 0.000 0.338 16 A C 1.820 179.421 177.584 0.028 0.000 1.815 16 A CA 2.143 54.213 52.037 0.056 0.000 0.862 16 A CB -1.137 17.887 19.000 0.041 0.000 1.325 16 A HN 0.825 nan 8.150 nan 0.000 0.427 17 R N 0.127 120.636 120.500 0.015 0.000 2.080 17 R HA -0.101 4.237 4.340 -0.005 0.000 0.236 17 R C -0.558 175.740 176.300 -0.003 0.000 1.137 17 R CA 2.030 58.133 56.100 0.004 0.000 0.943 17 R CB -1.274 29.027 30.300 0.002 0.000 0.846 17 R HN 0.637 nan 8.270 nan 0.000 0.431 18 P HA -0.250 nan 4.420 nan 0.000 0.217 18 P C 1.000 178.283 177.300 -0.029 0.000 1.158 18 P CA 2.153 65.245 63.100 -0.013 0.000 0.887 18 P CB -0.076 31.619 31.700 -0.009 0.000 0.792 19 A N -1.148 121.653 122.820 -0.032 0.000 1.892 19 A HA -0.252 4.065 4.320 -0.005 0.000 0.218 19 A C 2.286 179.844 177.584 -0.043 0.000 1.188 19 A CA 2.778 54.782 52.037 -0.056 0.000 0.631 19 A CB -1.970 16.995 19.000 -0.058 0.000 0.822 19 A HN 0.190 nan 8.150 nan 0.000 0.447 20 T N -0.408 114.131 114.554 -0.025 0.000 2.788 20 T HA -0.108 4.240 4.350 -0.005 0.000 0.268 20 T C 1.857 176.543 174.700 -0.023 0.000 1.044 20 T CA 1.492 63.580 62.100 -0.021 0.000 1.139 20 T CB -0.412 68.449 68.868 -0.013 0.000 0.867 20 T HN 0.182 nan 8.240 nan 0.000 0.454 21 V N 1.417 121.318 119.914 -0.023 0.000 2.295 21 V HA -0.113 4.004 4.120 -0.005 0.000 0.246 21 V C 2.354 178.433 176.094 -0.025 0.000 1.049 21 V CA 1.367 63.655 62.300 -0.021 0.000 1.024 21 V CB -0.687 31.125 31.823 -0.017 0.000 0.648 21 V HN 0.329 nan 8.190 nan 0.000 0.447 22 L N 0.175 121.375 121.223 -0.039 0.000 1.976 22 L HA -0.112 4.226 4.340 -0.005 0.000 0.209 22 L C 2.410 179.258 176.870 -0.037 0.000 1.071 22 L CA 1.934 56.744 54.840 -0.050 0.000 0.746 22 L CB -0.716 41.293 42.059 -0.083 0.000 0.890 22 L HN 0.120 nan 8.230 nan 0.000 0.432 23 V N -0.039 119.850 119.914 -0.041 0.000 2.317 23 V HA -0.396 3.722 4.120 -0.005 0.000 0.251 23 V C 2.626 178.708 176.094 -0.020 0.000 1.065 23 V CA 2.315 64.596 62.300 -0.031 0.000 1.049 23 V CB -0.851 30.953 31.823 -0.033 0.000 0.651 23 V HN 0.612 nan 8.190 nan 0.000 0.450 24 Q N -0.754 119.033 119.800 -0.022 0.000 2.079 24 Q HA -0.161 4.176 4.340 -0.005 0.000 0.200 24 Q C 2.369 178.353 176.000 -0.026 0.000 0.974 24 Q CA 1.906 57.693 55.803 -0.026 0.000 0.840 24 Q CB -0.408 28.313 28.738 -0.028 0.000 0.898 24 Q HN 0.634 nan 8.270 nan 0.000 0.430 25 T N 1.150 115.700 114.554 -0.006 0.000 2.737 25 T HA -0.210 4.137 4.350 -0.005 0.000 0.269 25 T C 1.893 176.644 174.700 0.085 0.000 1.040 25 T CA 1.343 63.461 62.100 0.030 0.000 1.142 25 T CB -0.268 68.633 68.868 0.056 0.000 0.861 25 T HN 0.408 nan 8.240 nan 0.000 0.456 26 A N 1.194 124.057 122.820 0.072 0.000 1.930 26 A HA -0.038 4.279 4.320 -0.005 0.000 0.217 26 A C 2.510 180.143 177.584 0.081 0.000 1.175 26 A CA 1.622 53.727 52.037 0.114 0.000 0.627 26 A CB -0.586 18.444 19.000 0.050 0.000 0.815 26 A HN 0.457 nan 8.150 nan 0.000 0.443 27 S N -0.234 115.469 115.700 0.005 0.000 2.515 27 S HA -0.054 4.414 4.470 -0.005 0.000 0.231 27 S C 1.627 176.167 174.600 -0.101 0.000 0.987 27 S CA 1.013 59.196 58.200 -0.029 0.000 0.936 27 S CB -0.108 63.071 63.200 -0.035 0.000 0.766 27 S HN 0.605 nan 8.310 nan 0.000 0.528 28 K N 0.071 120.347 120.400 -0.207 0.000 2.283 28 K HA 0.004 4.321 4.320 -0.005 0.000 0.202 28 K C -0.474 175.719 176.600 -0.678 0.000 1.048 28 K CA 0.801 56.800 56.287 -0.481 0.000 0.948 28 K CB 0.050 32.137 32.500 -0.689 0.000 0.742 28 K HN 0.388 nan 8.250 nan 0.000 0.458 29 Y N 0.071 120.368 120.300 -0.005 0.000 2.487 29 Y HA 0.120 4.667 4.550 -0.005 0.000 0.337 29 Y C 0.958 176.856 175.900 -0.002 0.000 1.076 29 Y CA -1.152 56.946 58.100 -0.002 0.000 1.115 29 Y CB 1.112 39.571 38.460 -0.001 0.000 1.235 29 Y HN -0.135 nan 8.280 nan 0.000 0.468 30 D N 1.139 121.629 120.400 0.150 0.000 2.178 30 D HA -0.048 4.589 4.640 -0.005 0.000 0.202 30 D C 0.905 177.253 176.300 0.080 0.000 0.974 30 D CA 0.843 54.892 54.000 0.083 0.000 0.841 30 D CB -0.061 40.778 40.800 0.064 0.000 0.953 30 D HN 0.634 nan 8.370 nan 0.000 0.478 31 A N 1.174 124.055 122.820 0.101 0.000 2.577 31 A HA -0.092 4.226 4.320 -0.005 0.000 0.233 31 A C 0.007 177.624 177.584 0.055 0.000 1.076 31 A CA 0.291 52.365 52.037 0.063 0.000 0.767 31 A CB 0.172 19.198 19.000 0.044 0.000 1.017 31 A HN -0.092 nan 8.150 nan 0.000 0.511 32 D N 0.939 121.360 120.400 0.035 0.000 2.896 32 D HA 0.340 4.977 4.640 -0.005 0.000 0.240 32 D C -0.076 176.240 176.300 0.027 0.000 1.193 32 D CA 0.056 54.074 54.000 0.029 0.000 0.983 32 D CB -0.183 40.629 40.800 0.021 0.000 1.074 32 D HN 0.255 nan 8.370 nan 0.000 0.496 33 V N 1.946 121.881 119.914 0.036 0.000 2.720 33 V HA -0.023 4.094 4.120 -0.005 0.000 0.307 33 V C 0.809 176.915 176.094 0.020 0.000 1.071 33 V CA 0.320 62.637 62.300 0.029 0.000 1.199 33 V CB 0.263 32.111 31.823 0.043 0.000 0.900 33 V HN 0.422 nan 8.190 nan 0.000 0.494 34 N N 2.652 121.361 118.700 0.016 0.000 2.455 34 N HA 0.669 5.407 4.740 -0.005 0.000 0.278 34 N C -1.535 173.983 175.510 0.013 0.000 1.291 34 N CA -0.610 52.448 53.050 0.014 0.000 0.780 34 N CB 2.830 41.328 38.487 0.018 0.000 1.520 34 N HN 0.597 nan 8.380 nan 0.000 0.486 35 L N 0.433 121.665 121.223 0.014 0.000 2.408 35 L HA 0.527 4.864 4.340 -0.005 0.000 0.268 35 L C -0.867 176.031 176.870 0.047 0.000 0.986 35 L CA -0.459 54.393 54.840 0.021 0.000 0.820 35 L CB 1.896 43.951 42.059 -0.006 0.000 1.303 35 L HN 0.436 nan 8.230 nan 0.000 0.411 36 E N 3.450 123.693 120.200 0.072 0.000 2.212 36 E HA 0.325 4.672 4.350 -0.005 0.000 0.268 36 E C -2.222 174.478 176.600 0.166 0.000 0.902 36 E CA -0.481 55.974 56.400 0.092 0.000 0.779 36 E CB 2.139 31.876 29.700 0.062 0.000 1.172 36 E HN 0.610 nan 8.360 nan 0.000 0.409 37 Y N 4.467 124.769 120.300 0.004 0.000 2.348 37 Y HA 0.167 4.715 4.550 -0.003 0.000 0.321 37 Y C -0.226 175.677 175.900 0.005 0.000 1.163 37 Y CA -0.710 57.392 58.100 0.004 0.000 1.070 37 Y CB 0.827 39.283 38.460 -0.006 0.000 1.250 37 Y HN 0.681 nan 8.280 nan 0.000 0.425 38 N N 4.299 122.649 118.700 -0.583 0.000 2.714 38 N HA -0.176 4.561 4.740 -0.005 0.000 0.252 38 N C 0.241 175.668 175.510 -0.137 0.000 1.014 38 N CA 2.115 54.895 53.050 -0.449 0.000 0.735 38 N CB -1.152 36.954 38.487 -0.635 0.000 0.924 38 N HN 1.873 nan 8.380 nan 0.000 0.540 39 G N -0.124 108.632 108.800 -0.074 0.000 2.385 39 G HA2 -0.236 3.722 3.960 -0.005 0.000 0.294 39 G HA3 -0.236 3.722 3.960 -0.005 0.000 0.294 39 G C -0.378 174.534 174.900 0.021 0.000 1.070 39 G CA 0.692 45.780 45.100 -0.019 0.000 1.172 39 G HN 0.748 nan 8.290 nan 0.000 0.516 40 K N -0.119 120.310 120.400 0.049 0.000 2.560 40 K HA 0.387 4.704 4.320 -0.005 0.000 0.276 40 K C -0.705 175.940 176.600 0.075 0.000 1.025 40 K CA -0.502 55.825 56.287 0.068 0.000 0.974 40 K CB 0.904 33.466 32.500 0.103 0.000 1.347 40 K HN 0.168 nan 8.250 nan 0.000 0.447 41 T N 2.885 117.468 114.554 0.049 0.000 2.772 41 T HA 0.455 4.802 4.350 -0.005 0.000 0.288 41 T C -0.534 174.184 174.700 0.031 0.000 0.994 41 T CA -0.689 61.436 62.100 0.042 0.000 0.951 41 T CB 0.916 69.803 68.868 0.032 0.000 0.933 41 T HN 0.347 nan 8.240 nan 0.000 0.447 42 V N 1.691 121.620 119.914 0.026 0.000 2.815 42 V HA 0.665 4.782 4.120 -0.005 0.000 0.314 42 V C 0.057 176.154 176.094 0.005 0.000 1.064 42 V CA -1.260 61.047 62.300 0.011 0.000 0.952 42 V CB 1.936 33.759 31.823 0.000 0.000 1.020 42 V HN 0.711 nan 8.190 nan 0.000 0.439 43 N N 2.755 121.456 118.700 0.002 0.000 2.483 43 N HA 0.065 4.802 4.740 -0.005 0.000 0.264 43 N C 0.544 176.050 175.510 -0.007 0.000 1.197 43 N CA -0.188 52.863 53.050 0.002 0.000 0.927 43 N CB 1.283 39.772 38.487 0.003 0.000 1.065 43 N HN 0.912 nan 8.380 nan 0.000 0.461 44 L N 2.737 123.956 121.223 -0.006 0.000 2.552 44 L HA 0.058 4.395 4.340 -0.005 0.000 0.227 44 L C 0.614 177.476 176.870 -0.013 0.000 1.146 44 L CA 0.977 55.807 54.840 -0.017 0.000 0.858 44 L CB -0.231 41.817 42.059 -0.018 0.000 0.969 44 L HN 0.527 nan 8.230 nan 0.000 0.451 48 M N 1.082 120.673 119.600 -0.014 0.000 2.077 48 M HA -0.017 4.460 4.480 -0.005 0.000 0.261 48 M C 2.222 178.512 176.300 -0.016 0.000 1.070 48 M CA 2.570 57.863 55.300 -0.011 0.000 1.125 48 M CB -0.544 32.052 32.600 -0.006 0.000 1.339 48 M HN 0.371 nan 8.290 nan 0.000 0.409 49 G N 0.059 108.848 108.800 -0.017 0.000 2.491 49 G HA2 -0.200 3.758 3.960 -0.005 0.000 0.218 49 G HA3 -0.200 3.758 3.960 -0.005 0.000 0.218 49 G C 1.451 176.328 174.900 -0.038 0.000 1.180 49 G CA 1.226 46.314 45.100 -0.019 0.000 0.774 49 G HN 0.308 nan 8.290 nan 0.000 0.562 50 V N 1.013 120.896 119.914 -0.052 0.000 2.237 50 V HA -0.189 3.929 4.120 -0.005 0.000 0.245 50 V C 2.826 178.851 176.094 -0.116 0.000 1.046 50 V CA 2.182 64.428 62.300 -0.089 0.000 1.007 50 V CB -0.457 31.312 31.823 -0.090 0.000 0.638 50 V HN 0.361 nan 8.190 nan 0.000 0.445 51 M N 0.739 120.291 119.600 -0.080 0.000 2.706 51 M HA -0.098 4.379 4.480 -0.005 0.000 0.251 51 M C 1.990 178.277 176.300 -0.022 0.000 1.070 51 M CA 1.415 56.682 55.300 -0.055 0.000 1.073 51 M CB -0.363 32.239 32.600 0.003 0.000 1.449 51 M HN 0.619 nan 8.290 nan 0.000 0.531 52 S N -0.699 114.980 115.700 -0.036 0.000 2.486 52 S HA 0.033 4.501 4.470 -0.005 0.000 0.220 52 S C 1.511 176.092 174.600 -0.033 0.000 1.011 52 S CA 0.099 58.289 58.200 -0.016 0.000 0.921 52 S CB -0.141 63.053 63.200 -0.009 0.000 0.785 52 S HN 0.289 nan 8.310 nan 0.000 0.517 53 L N 2.170 123.339 121.223 -0.091 0.000 2.291 53 L HA 0.297 4.635 4.340 -0.005 0.000 0.214 53 L C 1.656 178.403 176.870 -0.204 0.000 1.120 53 L CA 0.920 55.670 54.840 -0.150 0.000 0.799 53 L CB -1.710 40.188 42.059 -0.269 0.000 0.925 53 L HN 0.605 nan 8.230 nan 0.000 0.446 54 G N 0.732 109.438 108.800 -0.156 0.000 2.374 54 G HA2 -0.233 3.725 3.960 -0.005 0.000 0.289 54 G HA3 -0.233 3.725 3.960 -0.005 0.000 0.289 54 G C 0.319 175.110 174.900 -0.181 0.000 1.004 54 G CA -0.018 45.052 45.100 -0.050 0.000 1.292 54 G HN 0.109 nan 8.290 nan 0.000 0.502 55 I N 0.173 120.503 120.570 -0.401 0.000 3.079 55 I HA 0.734 4.901 4.170 -0.005 0.000 0.295 55 I C 0.880 176.930 176.117 -0.113 0.000 1.094 55 I CA 0.172 61.243 61.300 -0.382 0.000 1.295 55 I CB 0.904 38.650 38.000 -0.423 0.000 1.443 55 I HN 1.047 nan 8.210 nan 0.000 0.607 56 A N 3.061 125.873 122.820 -0.014 0.000 2.601 56 A HA 0.368 4.685 4.320 -0.005 0.000 0.291 56 A C -0.377 177.246 177.584 0.065 0.000 1.075 56 A CA -0.855 51.220 52.037 0.063 0.000 0.671 56 A CB 1.029 20.085 19.000 0.093 0.000 1.277 56 A HN 0.689 nan 8.150 nan 0.000 0.417 57 K N 0.235 120.672 120.400 0.062 0.000 2.586 57 K HA 0.296 4.614 4.320 -0.005 0.000 0.280 57 K C 1.049 177.688 176.600 0.066 0.000 0.972 57 K CA 1.976 58.297 56.287 0.057 0.000 1.040 57 K CB -0.082 32.447 32.500 0.047 0.000 0.870 57 K HN 2.286 nan 8.250 nan 0.000 0.497 58 G N 2.762 111.602 108.800 0.066 0.000 3.138 58 G HA2 -0.250 3.707 3.960 -0.005 0.000 0.247 58 G HA3 -0.250 3.707 3.960 -0.005 0.000 0.247 58 G C -0.167 174.786 174.900 0.087 0.000 1.642 58 G CA 0.229 45.370 45.100 0.067 0.000 1.087 58 G HN 1.297 nan 8.290 nan 0.000 0.558 59 A N 1.759 124.642 122.820 0.106 0.000 2.573 59 A HA 0.330 4.648 4.320 -0.005 0.000 0.264 59 A C 0.830 178.503 177.584 0.148 0.000 0.934 59 A CA 2.103 54.215 52.037 0.126 0.000 0.956 59 A CB -0.578 18.575 19.000 0.255 0.000 0.798 59 A HN 1.679 nan 8.150 nan 0.000 0.439 60 E N 2.713 122.966 120.200 0.089 0.000 2.283 60 E HA 0.667 5.014 4.350 -0.005 0.000 0.271 60 E C 0.004 176.688 176.600 0.139 0.000 1.031 60 E CA -0.599 55.868 56.400 0.111 0.000 0.868 60 E CB 1.017 30.757 29.700 0.067 0.000 1.094 60 E HN 0.776 nan 8.360 nan 0.000 0.401 61 I N -1.720 118.961 120.570 0.185 0.000 3.108 61 I HA 0.551 4.718 4.170 -0.005 0.000 0.312 61 I C -0.934 175.299 176.117 0.194 0.000 1.095 61 I CA -1.072 60.345 61.300 0.195 0.000 1.000 61 I CB 2.592 40.703 38.000 0.184 0.000 1.229 61 I HN 0.362 nan 8.210 nan 0.000 0.454 62 T N 3.994 118.640 114.554 0.153 0.000 2.864 62 T HA 0.533 4.880 4.350 -0.005 0.000 0.299 62 T C -0.267 174.504 174.700 0.119 0.000 1.011 62 T CA -0.153 62.037 62.100 0.150 0.000 0.975 62 T CB 0.892 69.815 68.868 0.092 0.000 0.962 62 T HN 0.387 nan 8.240 nan 0.000 0.448 63 I N 3.240 123.899 120.570 0.148 0.000 2.291 63 I HA 0.207 4.374 4.170 -0.005 0.000 0.292 63 I C 0.882 177.044 176.117 0.076 0.000 1.064 63 I CA -0.215 61.127 61.300 0.070 0.000 1.269 63 I CB 0.635 38.632 38.000 -0.005 0.000 1.418 63 I HN 0.576 nan 8.210 nan 0.000 0.485 64 S N 4.807 120.536 115.700 0.047 0.000 2.640 64 S HA 0.801 5.269 4.470 -0.005 0.000 0.262 64 S C 0.070 174.685 174.600 0.025 0.000 1.232 64 S CA -0.535 57.687 58.200 0.037 0.000 0.988 64 S CB 1.429 64.647 63.200 0.029 0.000 1.034 64 S HN 0.802 nan 8.310 nan 0.000 0.569 65 A N 0.455 123.285 122.820 0.017 0.000 2.592 65 A HA 0.567 4.884 4.320 -0.005 0.000 0.300 65 A C -1.117 176.470 177.584 0.005 0.000 0.994 65 A CA -0.485 51.556 52.037 0.008 0.000 0.707 65 A CB 0.305 19.301 19.000 -0.006 0.000 1.273 65 A HN 1.508 nan 8.150 nan 0.000 0.413 66 S N 0.269 115.972 115.700 0.005 0.000 2.333 66 S HA 0.721 5.189 4.470 -0.005 0.000 0.250 66 S C -0.316 174.289 174.600 0.009 0.000 0.959 66 S CA 0.289 58.492 58.200 0.005 0.000 1.037 66 S CB 0.388 63.592 63.200 0.008 0.000 1.215 66 S HN 2.688 nan 8.310 nan 0.000 0.410 67 G N 0.794 109.598 108.800 0.006 0.000 2.495 67 G HA2 0.711 4.668 3.960 -0.005 0.000 0.294 67 G HA3 0.711 4.668 3.960 -0.005 0.000 0.294 67 G C 0.414 175.320 174.900 0.010 0.000 1.397 67 G CA -0.164 44.944 45.100 0.014 0.000 0.790 67 G HN 1.382 nan 8.290 nan 0.000 0.486 68 A N -0.852 121.979 122.820 0.018 0.000 2.272 68 A HA 0.259 4.576 4.320 -0.005 0.000 0.213 68 A C 1.105 178.699 177.584 0.015 0.000 1.183 68 A CA 2.167 54.214 52.037 0.016 0.000 0.719 68 A CB -0.545 18.467 19.000 0.021 0.000 0.771 68 A HN 1.028 nan 8.150 nan 0.000 0.484 69 D N -2.503 117.903 120.400 0.011 0.000 2.783 69 D HA 0.004 4.641 4.640 -0.005 0.000 0.306 69 D C 0.669 176.923 176.300 -0.077 0.000 1.633 69 D CA 0.255 54.248 54.000 -0.011 0.000 0.796 69 D CB -0.947 39.882 40.800 0.048 0.000 1.230 69 D HN 0.563 nan 8.370 nan 0.000 0.441 70 E N 0.504 120.672 120.200 -0.054 0.000 2.396 70 E HA -0.226 4.121 4.350 -0.005 0.000 0.200 70 E C 0.859 177.398 176.600 -0.102 0.000 1.023 70 E CA 0.636 56.993 56.400 -0.071 0.000 0.857 70 E CB -0.180 29.501 29.700 -0.032 0.000 0.775 70 E HN 0.229 nan 8.360 nan 0.000 0.525 71 N N 1.998 120.639 118.700 -0.098 0.000 2.131 71 N HA -0.110 4.627 4.740 -0.005 0.000 0.190 71 N C 1.253 176.673 175.510 -0.151 0.000 1.055 71 N CA 1.649 54.644 53.050 -0.092 0.000 0.853 71 N CB -0.502 37.950 38.487 -0.058 0.000 1.035 71 N HN 0.204 nan 8.380 nan 0.000 0.440 72 D N 1.487 121.779 120.400 -0.181 0.000 2.190 72 D HA -0.112 4.525 4.640 -0.005 0.000 0.200 72 D C 1.815 177.806 176.300 -0.516 0.000 0.992 72 D CA 1.288 55.145 54.000 -0.239 0.000 0.854 72 D CB -0.146 40.559 40.800 -0.158 0.000 0.936 72 D HN 0.322 nan 8.370 nan 0.000 0.462 73 A N 0.680 123.058 122.820 -0.738 0.000 1.845 73 A HA -0.129 4.188 4.320 -0.005 0.000 0.215 73 A C 2.029 179.395 177.584 -0.364 0.000 1.195 73 A CA 1.016 52.485 52.037 -0.947 0.000 0.616 73 A CB -0.946 17.711 19.000 -0.572 0.000 0.832 73 A HN 0.253 nan 8.150 nan 0.000 0.443 74 L N 0.427 121.533 121.223 -0.194 0.000 2.187 74 L HA -0.176 4.161 4.340 -0.005 0.000 0.213 74 L C 1.758 178.613 176.870 -0.025 0.000 1.100 74 L CA 2.261 57.065 54.840 -0.059 0.000 0.765 74 L CB -0.944 41.105 42.059 -0.016 0.000 0.904 74 L HN 0.434 nan 8.230 nan 0.000 0.437 75 N N -0.309 118.349 118.700 -0.071 0.000 2.080 75 N HA -0.094 4.643 4.740 -0.005 0.000 0.189 75 N C 1.899 177.410 175.510 0.000 0.000 1.036 75 N CA 1.663 54.700 53.050 -0.023 0.000 0.846 75 N CB -0.519 37.944 38.487 -0.040 0.000 1.015 75 N HN 0.452 nan 8.380 nan 0.000 0.423 76 A N 0.993 123.797 122.820 -0.027 0.000 1.873 76 A HA -0.144 4.173 4.320 -0.005 0.000 0.218 76 A C 2.194 179.811 177.584 0.055 0.000 1.193 76 A CA 1.279 53.353 52.037 0.061 0.000 0.629 76 A CB -1.110 18.011 19.000 0.200 0.000 0.826 76 A HN 0.263 nan 8.150 nan 0.000 0.447 77 L N -0.736 120.504 121.223 0.028 0.000 2.081 77 L HA -0.283 4.054 4.340 -0.005 0.000 0.212 77 L C 2.648 179.499 176.870 -0.032 0.000 1.080 77 L CA 1.891 56.725 54.840 -0.010 0.000 0.754 77 L CB -0.545 41.490 42.059 -0.041 0.000 0.893 77 L HN 0.531 nan 8.230 nan 0.000 0.433 78 E N -0.534 119.696 120.200 0.050 0.000 2.028 78 E HA -0.264 4.084 4.350 -0.005 0.000 0.191 78 E C 1.915 178.569 176.600 0.090 0.000 0.988 78 E CA 1.122 57.609 56.400 0.146 0.000 0.799 78 E CB -0.045 29.778 29.700 0.205 0.000 0.755 78 E HN 0.337 nan 8.360 nan 0.000 0.447 79 E N 0.796 121.035 120.200 0.065 0.000 2.063 79 E HA -0.275 4.072 4.350 -0.005 0.000 0.221 79 E C 2.093 178.714 176.600 0.036 0.000 1.052 79 E CA 2.985 59.415 56.400 0.051 0.000 0.891 79 E CB -0.803 28.925 29.700 0.046 0.000 0.792 79 E HN 0.321 nan 8.360 nan 0.000 0.482 80 T N -1.158 113.408 114.554 0.021 0.000 2.737 80 T HA -0.216 4.131 4.350 -0.005 0.000 0.269 80 T C 1.997 176.687 174.700 -0.017 0.000 1.040 80 T CA 1.954 64.055 62.100 0.002 0.000 1.142 80 T CB -0.323 68.541 68.868 -0.005 0.000 0.861 80 T HN 0.087 nan 8.240 nan 0.000 0.456 81 M N 1.971 121.545 119.600 -0.043 0.000 2.195 81 M HA -0.072 4.405 4.480 -0.005 0.000 0.260 81 M C 2.014 178.320 176.300 0.011 0.000 1.066 81 M CA 1.805 57.058 55.300 -0.079 0.000 1.089 81 M CB -0.684 31.786 32.600 -0.217 0.000 1.377 81 M HN 0.555 nan 8.290 nan 0.000 0.411 82 K N -2.021 118.408 120.400 0.049 0.000 2.353 82 K HA 0.238 4.555 4.320 -0.005 0.000 0.195 82 K C 1.438 178.060 176.600 0.036 0.000 1.031 82 K CA 0.430 56.753 56.287 0.060 0.000 1.079 82 K CB -0.402 32.146 32.500 0.081 0.000 0.857 82 K HN -0.057 nan 8.250 nan 0.000 0.535 83 S N 0.949 116.663 115.700 0.024 0.000 2.425 83 S HA 0.015 4.482 4.470 -0.005 0.000 0.225 83 S C 0.784 175.391 174.600 0.012 0.000 1.024 83 S CA 0.864 59.075 58.200 0.018 0.000 0.951 83 S CB -0.069 63.140 63.200 0.015 0.000 0.796 83 S HN 0.334 nan 8.310 nan 0.000 0.498 84 E N 0.409 120.613 120.200 0.006 0.000 2.496 84 E HA 0.347 4.695 4.350 -0.005 0.000 0.200 84 E C 0.655 177.259 176.600 0.007 0.000 1.016 84 E CA -0.084 56.318 56.400 0.003 0.000 0.962 84 E CB 0.205 29.901 29.700 -0.007 0.000 1.071 84 E HN 0.361 nan 8.360 nan 0.000 0.457 85 G N 1.278 110.088 108.800 0.016 0.000 2.366 85 G HA2 -0.296 3.661 3.960 -0.005 0.000 0.299 85 G HA3 -0.296 3.661 3.960 -0.005 0.000 0.299 85 G C -0.136 174.778 174.900 0.023 0.000 1.020 85 G CA 0.235 45.350 45.100 0.025 0.000 1.026 85 G HN 0.290 nan 8.290 nan 0.000 0.512 86 L N 0.895 122.127 121.223 0.015 0.000 2.360 86 L HA 0.568 4.905 4.340 -0.005 0.000 0.265 86 L C 1.336 178.225 176.870 0.032 0.000 1.066 86 L CA 0.287 55.126 54.840 -0.001 0.000 0.929 86 L CB 0.512 42.542 42.059 -0.049 0.000 1.306 86 L HN 0.894 nan 8.230 nan 0.000 0.434 87 G N 2.796 111.642 108.800 0.077 0.000 2.749 87 G HA2 -0.187 3.770 3.960 -0.005 0.000 0.242 87 G HA3 -0.187 3.770 3.960 -0.005 0.000 0.242 87 G C -0.499 174.546 174.900 0.242 0.000 1.364 87 G CA 0.219 45.414 45.100 0.158 0.000 0.888 87 G HN 0.794 nan 8.290 nan 0.000 0.566 88 E N 0.000 120.390 120.200 0.316 0.000 2.725 88 E HA 0.000 4.347 4.350 -0.005 0.000 0.291 88 E CA 0.000 56.529 56.400 0.215 0.000 0.976 88 E CB 0.000 29.762 29.700 0.104 0.000 0.812 88 E HN 0.000 nan 8.360 nan 0.000 0.440