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 3ofd_1_S DATA FIRST_RESID 1 DATA SEQUENCE METIAKHRHA RSSAQKVRLV ADLIRGKKVS QALDILTYTN KKAAVLVKKV DATA SEQUENCE LESAIANAEH NDGADIDDLK VTKIFVDEGP SMKRIMPRAK GRADRILKRT DATA SEQUENCE SHITVVVSDR 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.309 176.300 0.016 0.000 1.140 1 M CA 0.000 55.307 55.300 0.012 0.000 0.988 1 M CB 0.000 32.606 32.600 0.010 0.000 1.302 2 E N 0.008 120.218 120.200 0.016 0.000 3.875 2 E HA 0.247 4.597 4.350 -0.000 0.000 0.239 2 E C -0.825 175.785 176.600 0.016 0.000 1.293 2 E CA 0.922 57.334 56.400 0.020 0.000 1.646 2 E CB 0.231 29.945 29.700 0.024 0.000 1.954 2 E HN 0.823 nan 8.360 nan 0.000 0.686 3 T N 1.903 116.466 114.554 0.015 0.000 2.260 3 T HA -0.150 4.200 4.350 -0.000 0.000 0.543 3 T C -0.301 174.402 174.700 0.005 0.000 0.855 3 T CA 0.879 62.986 62.100 0.012 0.000 2.888 3 T CB -1.525 67.351 68.868 0.014 0.000 1.762 3 T HN 0.310 nan 8.240 nan 0.000 0.477 4 I N -0.012 120.557 120.570 -0.001 0.000 2.603 4 I HA 0.974 5.144 4.170 -0.000 0.000 0.300 4 I C -0.166 175.937 176.117 -0.024 0.000 1.017 4 I CA -0.926 60.365 61.300 -0.016 0.000 1.098 4 I CB 2.156 40.145 38.000 -0.018 0.000 1.279 4 I HN 0.593 nan 8.210 nan 0.000 0.437 5 A N 5.001 127.800 122.820 -0.036 0.000 2.435 5 A HA 0.994 5.314 4.320 -0.000 0.000 0.296 5 A C -0.894 176.663 177.584 -0.044 0.000 1.147 5 A CA -0.686 51.330 52.037 -0.035 0.000 0.775 5 A CB 1.517 20.501 19.000 -0.026 0.000 1.340 5 A HN 0.972 nan 8.150 nan 0.000 0.427 6 K N 0.011 120.394 120.400 -0.028 0.000 2.578 6 K HA 0.576 4.896 4.320 -0.000 0.000 0.287 6 K C -1.784 174.852 176.600 0.061 0.000 1.010 6 K CA -0.839 55.446 56.287 -0.004 0.000 0.889 6 K CB 1.479 33.959 32.500 -0.032 0.000 1.514 6 K HN 0.676 nan 8.250 nan 0.000 0.424 7 H N 1.198 120.264 119.070 -0.006 0.000 2.970 7 H HA 0.450 5.006 4.556 -0.000 0.000 0.315 7 H C -1.317 174.077 175.328 0.110 0.000 0.992 7 H CA -0.618 55.447 56.048 0.029 0.000 1.363 7 H CB 0.969 30.743 29.762 0.021 0.000 1.532 7 H HN 0.636 nan 8.280 nan 0.000 0.514 8 R N 2.517 123.278 120.500 0.435 0.000 2.668 8 R HA 0.301 4.641 4.340 -0.000 0.000 0.279 8 R C -0.110 176.587 176.300 0.662 0.000 0.976 8 R CA -0.854 55.585 56.100 0.565 0.000 0.978 8 R CB 1.126 31.480 30.300 0.090 0.000 1.133 8 R HN 0.780 nan 8.270 nan 0.000 0.484 9 H N -0.994 118.385 119.070 0.516 0.000 3.636 9 H HA -0.155 4.401 4.556 -0.000 0.000 0.179 9 H C -0.343 175.072 175.328 0.145 0.000 0.968 9 H CA 0.283 56.485 56.048 0.257 0.000 1.220 9 H CB -1.517 28.364 29.762 0.198 0.000 1.023 9 H HN 0.812 nan 8.280 nan 0.000 0.366 10 A N 1.584 124.517 122.820 0.189 0.000 2.591 10 A HA 0.109 4.429 4.320 -0.000 0.000 0.244 10 A C 0.710 178.239 177.584 -0.092 0.000 1.031 10 A CA 0.432 52.377 52.037 -0.152 0.000 0.767 10 A CB 0.183 18.868 19.000 -0.525 0.000 0.942 10 A HN 0.296 nan 8.150 nan 0.000 0.514 11 R N 2.371 122.845 120.500 -0.044 0.000 3.235 11 R HA 0.438 4.778 4.340 -0.000 0.000 0.232 11 R C -0.072 176.195 176.300 -0.055 0.000 1.475 11 R CA 0.293 56.374 56.100 -0.030 0.000 1.405 11 R CB -0.300 30.009 30.300 0.016 0.000 1.266 11 R HN 0.798 nan 8.270 nan 0.000 0.650 12 S N -0.598 115.055 115.700 -0.078 0.000 2.715 12 S HA 0.285 4.755 4.470 -0.000 0.000 0.284 12 S C -1.147 173.407 174.600 -0.077 0.000 1.216 12 S CA -0.427 57.731 58.200 -0.070 0.000 0.970 12 S CB 0.737 63.890 63.200 -0.078 0.000 1.273 12 S HN 0.457 nan 8.310 nan 0.000 0.509 13 S N 0.532 116.193 115.700 -0.065 0.000 2.681 13 S HA 0.786 5.256 4.470 -0.000 0.000 0.299 13 S C 1.003 175.567 174.600 -0.061 0.000 1.113 13 S CA 0.054 58.219 58.200 -0.060 0.000 1.013 13 S CB 1.306 64.482 63.200 -0.041 0.000 1.076 13 S HN 1.381 nan 8.310 nan 0.000 0.534 14 A N 0.342 123.130 122.820 -0.053 0.000 2.066 14 A HA 0.024 4.344 4.320 -0.000 0.000 0.218 14 A C 2.124 179.696 177.584 -0.020 0.000 1.157 14 A CA 1.236 53.250 52.037 -0.038 0.000 0.670 14 A CB -0.807 18.175 19.000 -0.030 0.000 0.804 14 A HN 0.928 nan 8.150 nan 0.000 0.453 15 Q N -0.379 119.409 119.800 -0.021 0.000 2.212 15 Q HA -0.074 4.266 4.340 -0.000 0.000 0.199 15 Q C 1.754 177.747 176.000 -0.013 0.000 0.950 15 Q CA 1.254 57.050 55.803 -0.012 0.000 0.863 15 Q CB 0.008 28.739 28.738 -0.012 0.000 0.944 15 Q HN 0.654 nan 8.270 nan 0.000 0.465 16 K N -0.481 119.907 120.400 -0.021 0.000 1.991 16 K HA -0.053 4.267 4.320 -0.000 0.000 0.207 16 K C 2.070 178.657 176.600 -0.021 0.000 1.045 16 K CA 1.296 57.571 56.287 -0.021 0.000 0.937 16 K CB -0.133 32.351 32.500 -0.027 0.000 0.720 16 K HN -0.023 nan 8.250 nan 0.000 0.438 17 V N 1.594 121.488 119.914 -0.033 0.000 2.250 17 V HA -0.324 3.796 4.120 -0.000 0.000 0.250 17 V C 2.341 178.426 176.094 -0.015 0.000 1.060 17 V CA 1.946 64.225 62.300 -0.034 0.000 1.030 17 V CB -0.484 31.307 31.823 -0.053 0.000 0.643 17 V HN 0.298 nan 8.190 nan 0.000 0.445 18 R N -0.962 119.534 120.500 -0.006 0.000 2.139 18 R HA -0.205 4.135 4.340 -0.000 0.000 0.243 18 R C 2.158 178.464 176.300 0.010 0.000 1.145 18 R CA 1.559 57.665 56.100 0.011 0.000 0.976 18 R CB -0.329 29.980 30.300 0.015 0.000 0.866 18 R HN 0.399 nan 8.270 nan 0.000 0.449 19 L N -0.491 120.734 121.223 0.003 0.000 2.027 19 L HA -0.104 4.236 4.340 -0.000 0.000 0.206 19 L C 1.966 178.840 176.870 0.006 0.000 1.074 19 L CA 1.498 56.340 54.840 0.004 0.000 0.745 19 L CB -0.339 41.719 42.059 -0.000 0.000 0.898 19 L HN 0.013 nan 8.230 nan 0.000 0.433 20 V N -0.917 118.999 119.914 0.002 0.000 3.649 20 V HA 0.159 4.279 4.120 -0.000 0.000 0.275 20 V C 2.058 178.156 176.094 0.006 0.000 1.281 20 V CA 0.832 63.135 62.300 0.004 0.000 1.143 20 V CB 0.088 31.911 31.823 -0.000 0.000 0.892 20 V HN 0.454 nan 8.190 nan 0.000 0.441 21 A N -0.270 122.555 122.820 0.008 0.000 1.903 21 A HA -0.080 4.240 4.320 -0.000 0.000 0.213 21 A C 1.683 179.281 177.584 0.023 0.000 1.185 21 A CA 1.501 53.546 52.037 0.013 0.000 0.628 21 A CB -0.396 18.614 19.000 0.018 0.000 0.830 21 A HN 0.541 nan 8.150 nan 0.000 0.446 22 D N -0.286 120.128 120.400 0.025 0.000 2.378 22 D HA -0.008 4.632 4.640 -0.000 0.000 0.227 22 D C 1.531 177.844 176.300 0.022 0.000 1.012 22 D CA 0.164 54.180 54.000 0.027 0.000 0.905 22 D CB 0.011 40.825 40.800 0.024 0.000 0.895 22 D HN 0.410 nan 8.370 nan 0.000 0.532 23 L N 0.375 121.609 121.223 0.019 0.000 2.131 23 L HA 0.052 4.392 4.340 -0.000 0.000 0.206 23 L C 1.621 178.502 176.870 0.019 0.000 1.087 23 L CA 0.928 55.778 54.840 0.018 0.000 0.767 23 L CB 0.101 42.170 42.059 0.016 0.000 0.917 23 L HN 0.110 nan 8.230 nan 0.000 0.441 24 I N -3.530 117.051 120.570 0.018 0.000 4.018 24 I HA 0.150 4.320 4.170 -0.000 0.000 0.337 24 I C 1.019 177.148 176.117 0.021 0.000 1.327 24 I CA -0.482 60.829 61.300 0.018 0.000 1.100 24 I CB -0.155 37.853 38.000 0.013 0.000 1.025 24 I HN 0.039 nan 8.210 nan 0.000 0.396 25 R N 2.204 122.719 120.500 0.026 0.000 2.522 25 R HA 0.290 4.630 4.340 -0.000 0.000 0.284 25 R C 1.264 177.581 176.300 0.028 0.000 1.032 25 R CA 1.556 57.675 56.100 0.032 0.000 1.049 25 R CB 0.367 30.692 30.300 0.042 0.000 0.956 25 R HN 0.565 nan 8.270 nan 0.000 0.422 26 G N 3.568 112.386 108.800 0.029 0.000 3.329 26 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.220 26 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.220 26 G C -0.388 174.525 174.900 0.021 0.000 1.358 26 G CA 0.047 45.163 45.100 0.025 0.000 0.856 26 G HN 0.554 nan 8.290 nan 0.000 0.551 27 K N 2.744 123.156 120.400 0.020 0.000 2.491 27 K HA 0.136 4.456 4.320 -0.000 0.000 0.279 27 K C 1.594 178.204 176.600 0.017 0.000 1.026 27 K CA 0.543 56.841 56.287 0.018 0.000 1.070 27 K CB 0.597 33.108 32.500 0.019 0.000 0.887 27 K HN 0.691 nan 8.250 nan 0.000 0.481 28 K N 0.663 121.072 120.400 0.016 0.000 2.603 28 K HA -0.256 4.064 4.320 -0.000 0.000 0.218 28 K C 1.296 177.904 176.600 0.014 0.000 0.668 28 K CA 1.753 58.049 56.287 0.015 0.000 0.846 28 K CB -0.274 32.235 32.500 0.015 0.000 0.263 28 K HN 0.382 nan 8.250 nan 0.000 1.061 29 V N -2.008 117.915 119.914 0.014 0.000 3.093 29 V HA -0.065 4.055 4.120 -0.000 0.000 0.251 29 V C 1.577 177.679 176.094 0.013 0.000 1.719 29 V CA 0.579 62.886 62.300 0.012 0.000 1.026 29 V CB 0.924 32.753 31.823 0.010 0.000 0.926 29 V HN 0.473 nan 8.190 nan 0.000 0.396 30 S N 0.123 115.832 115.700 0.015 0.000 2.368 30 S HA -0.163 4.307 4.470 -0.000 0.000 0.224 30 S C 1.784 176.398 174.600 0.023 0.000 1.029 30 S CA 1.389 59.599 58.200 0.018 0.000 0.988 30 S CB -0.094 63.117 63.200 0.017 0.000 0.838 30 S HN 0.467 nan 8.310 nan 0.000 0.462 31 Q N 0.977 120.791 119.800 0.024 0.000 2.061 31 Q HA 0.208 4.548 4.340 -0.000 0.000 0.195 31 Q C 1.194 177.212 176.000 0.029 0.000 0.967 31 Q CA 0.624 56.445 55.803 0.030 0.000 0.829 31 Q CB -0.504 28.249 28.738 0.026 0.000 0.900 31 Q HN 0.478 nan 8.270 nan 0.000 0.450 32 A N 1.219 124.052 122.820 0.022 0.000 2.898 32 A HA 0.217 4.537 4.320 -0.000 0.000 0.288 32 A C 0.542 178.134 177.584 0.013 0.000 1.771 32 A CA 0.488 52.536 52.037 0.018 0.000 1.383 32 A CB -0.637 18.372 19.000 0.015 0.000 1.028 32 A HN 0.393 nan 8.150 nan 0.000 0.595 33 L N 0.047 121.279 121.223 0.014 0.000 1.229 33 L HA -0.042 4.298 4.340 -0.000 0.000 0.063 33 L C 0.972 177.845 176.870 0.004 0.000 1.500 33 L CA 1.041 55.883 54.840 0.003 0.000 1.141 33 L CB -0.528 41.533 42.059 0.004 0.000 2.299 33 L HN 0.402 nan 8.230 nan 0.000 0.443 34 D N 0.873 121.293 120.400 0.034 0.000 2.312 34 D HA 0.126 4.766 4.640 -0.000 0.000 0.211 34 D C 1.879 178.255 176.300 0.126 0.000 0.964 34 D CA 1.654 55.703 54.000 0.081 0.000 0.877 34 D CB 0.096 40.957 40.800 0.102 0.000 0.924 34 D HN 0.661 nan 8.370 nan 0.000 0.515 35 I N -2.644 117.973 120.570 0.078 0.000 3.564 35 I HA -0.024 4.146 4.170 -0.000 0.000 0.294 35 I C 1.222 177.375 176.117 0.059 0.000 1.289 35 I CA 0.157 61.507 61.300 0.083 0.000 1.325 35 I CB 0.105 38.137 38.000 0.054 0.000 1.039 35 I HN -0.142 nan 8.210 nan 0.000 0.474 36 L N 0.903 122.136 121.223 0.017 0.000 2.269 36 L HA 0.089 4.429 4.340 -0.000 0.000 0.200 36 L C 2.460 179.272 176.870 -0.097 0.000 1.069 36 L CA 1.387 56.213 54.840 -0.023 0.000 0.804 36 L CB -1.538 40.502 42.059 -0.031 0.000 0.987 36 L HN 0.180 nan 8.230 nan 0.000 0.468 37 T N -0.150 114.284 114.554 -0.200 0.000 2.969 37 T HA -0.201 4.149 4.350 -0.000 0.000 0.271 37 T C 0.015 174.219 174.700 -0.826 0.000 1.127 37 T CA 1.292 63.084 62.100 -0.514 0.000 1.102 37 T CB -0.458 68.008 68.868 -0.670 0.000 0.855 37 T HN 0.192 nan 8.240 nan 0.000 0.536 38 Y N 0.329 120.631 120.300 0.002 0.000 2.592 38 Y HA 0.389 4.939 4.550 -0.000 0.000 0.354 38 Y C 0.736 176.637 175.900 0.002 0.000 1.063 38 Y CA -0.921 57.180 58.100 0.002 0.000 1.205 38 Y CB 0.836 39.297 38.460 0.002 0.000 1.106 38 Y HN -0.033 nan 8.280 nan 0.000 0.649 39 T N -0.320 114.280 114.554 0.075 0.000 2.614 39 T HA 0.209 4.559 4.350 -0.000 0.000 0.163 39 T C 0.572 175.296 174.700 0.039 0.000 0.806 39 T CA 0.634 62.765 62.100 0.051 0.000 1.020 39 T CB 0.408 69.289 68.868 0.021 0.000 2.539 39 T HN 0.552 nan 8.240 nan 0.000 0.380 40 N N -1.560 117.151 118.700 0.018 0.000 2.494 40 N HA -0.033 4.707 4.740 -0.000 0.000 0.295 40 N C -0.669 174.842 175.510 0.003 0.000 1.001 40 N CA -0.297 52.761 53.050 0.013 0.000 1.691 40 N CB -0.161 38.337 38.487 0.017 0.000 2.217 40 N HN -0.026 nan 8.380 nan 0.000 1.217 41 K N 2.010 122.411 120.400 0.000 0.000 2.524 41 K HA -0.029 4.291 4.320 -0.000 0.000 0.279 41 K C 0.823 177.417 176.600 -0.010 0.000 0.993 41 K CA 0.248 56.531 56.287 -0.006 0.000 1.030 41 K CB 0.686 33.181 32.500 -0.007 0.000 0.891 41 K HN 0.374 nan 8.250 nan 0.000 0.488 42 K N 2.415 122.808 120.400 -0.012 0.000 2.163 42 K HA -0.302 4.018 4.320 -0.000 0.000 0.210 42 K C 1.674 178.262 176.600 -0.019 0.000 1.048 42 K CA 1.957 58.236 56.287 -0.014 0.000 0.928 42 K CB -0.041 32.449 32.500 -0.017 0.000 0.716 42 K HN 0.670 nan 8.250 nan 0.000 0.459 43 A N 0.581 123.387 122.820 -0.023 0.000 2.024 43 A HA -0.162 4.158 4.320 -0.000 0.000 0.220 43 A C 2.240 179.812 177.584 -0.021 0.000 1.164 43 A CA 1.884 53.904 52.037 -0.028 0.000 0.643 43 A CB -0.720 18.265 19.000 -0.026 0.000 0.806 43 A HN 0.506 nan 8.150 nan 0.000 0.451 44 A N -0.219 122.591 122.820 -0.017 0.000 1.892 44 A HA -0.059 4.261 4.320 -0.000 0.000 0.218 44 A C 1.663 179.234 177.584 -0.022 0.000 1.188 44 A CA 2.093 54.117 52.037 -0.020 0.000 0.631 44 A CB -0.971 18.014 19.000 -0.024 0.000 0.822 44 A HN 1.149 nan 8.150 nan 0.000 0.447 45 V N -3.251 116.652 119.914 -0.018 0.000 2.933 45 V HA 0.389 4.509 4.120 -0.000 0.000 0.374 45 V C 0.966 177.065 176.094 0.009 0.000 1.321 45 V CA -0.195 62.099 62.300 -0.009 0.000 1.290 45 V CB 0.123 31.937 31.823 -0.014 0.000 1.346 45 V HN 0.374 nan 8.190 nan 0.000 0.560 46 L N 1.200 122.426 121.223 0.005 0.000 2.541 46 L HA 0.262 4.602 4.340 -0.000 0.000 0.187 46 L C 2.378 179.272 176.870 0.040 0.000 1.098 46 L CA 2.343 57.194 54.840 0.017 0.000 0.846 46 L CB 0.764 42.791 42.059 -0.054 0.000 1.151 46 L HN 0.369 nan 8.230 nan 0.000 0.492 47 V N -1.882 118.031 119.914 -0.001 0.000 2.719 47 V HA -0.099 4.021 4.120 -0.000 0.000 0.252 47 V C 2.420 178.521 176.094 0.012 0.000 1.065 47 V CA 1.606 63.908 62.300 0.004 0.000 1.086 47 V CB -0.647 31.165 31.823 -0.018 0.000 0.700 47 V HN 0.422 nan 8.190 nan 0.000 0.467 48 K N 1.189 121.592 120.400 0.005 0.000 2.002 48 K HA -0.224 4.096 4.320 -0.000 0.000 0.209 48 K C 2.389 178.991 176.600 0.003 0.000 1.048 48 K CA 2.031 58.316 56.287 -0.003 0.000 0.930 48 K CB -0.364 32.126 32.500 -0.015 0.000 0.714 48 K HN 0.544 nan 8.250 nan 0.000 0.438 49 K N 0.521 120.930 120.400 0.014 0.000 2.173 49 K HA -0.173 4.147 4.320 -0.000 0.000 0.207 49 K C 1.701 178.309 176.600 0.013 0.000 1.046 49 K CA 1.624 57.919 56.287 0.013 0.000 0.929 49 K CB -0.021 32.496 32.500 0.028 0.000 0.720 49 K HN 0.047 nan 8.250 nan 0.000 0.453 50 V N 1.386 121.319 119.914 0.032 0.000 2.221 50 V HA -0.266 3.854 4.120 -0.000 0.000 0.240 50 V C 2.312 178.406 176.094 0.000 0.000 1.041 50 V CA 1.737 64.050 62.300 0.021 0.000 0.991 50 V CB -0.674 31.173 31.823 0.040 0.000 0.634 50 V HN 0.360 nan 8.190 nan 0.000 0.450 51 L N 0.288 121.509 121.223 -0.002 0.000 1.997 51 L HA -0.263 4.077 4.340 -0.000 0.000 0.216 51 L C 2.480 179.346 176.870 -0.006 0.000 1.074 51 L CA 2.167 57.003 54.840 -0.007 0.000 0.763 51 L CB -0.860 41.195 42.059 -0.007 0.000 0.890 51 L HN 0.413 nan 8.230 nan 0.000 0.434 52 E N -1.230 118.966 120.200 -0.007 0.000 2.097 52 E HA -0.277 4.073 4.350 -0.000 0.000 0.196 52 E C 2.273 178.868 176.600 -0.009 0.000 1.000 52 E CA 1.513 57.908 56.400 -0.008 0.000 0.804 52 E CB -0.256 29.437 29.700 -0.011 0.000 0.740 52 E HN 0.631 nan 8.360 nan 0.000 0.454 53 S N 0.296 115.989 115.700 -0.013 0.000 2.368 53 S HA -0.146 4.324 4.470 -0.000 0.000 0.225 53 S C 2.112 176.703 174.600 -0.014 0.000 1.030 53 S CA 1.183 59.371 58.200 -0.019 0.000 0.999 53 S CB -0.094 63.090 63.200 -0.026 0.000 0.844 53 S HN 0.320 nan 8.310 nan 0.000 0.459 54 A N 1.066 123.879 122.820 -0.011 0.000 1.933 54 A HA 0.018 4.338 4.320 -0.000 0.000 0.218 54 A C 2.006 179.590 177.584 0.001 0.000 1.175 54 A CA 1.478 53.510 52.037 -0.008 0.000 0.628 54 A CB -0.790 18.203 19.000 -0.011 0.000 0.814 54 A HN 0.546 nan 8.150 nan 0.000 0.444 55 I N 0.270 120.841 120.570 0.001 0.000 2.151 55 I HA -0.312 3.858 4.170 -0.000 0.000 0.243 55 I C 2.862 178.987 176.117 0.013 0.000 1.080 55 I CA 1.432 62.736 61.300 0.006 0.000 1.339 55 I CB -0.690 37.312 38.000 0.004 0.000 1.039 55 I HN 0.339 nan 8.210 nan 0.000 0.409 56 A N 0.037 122.862 122.820 0.010 0.000 1.873 56 A HA -0.219 4.101 4.320 -0.000 0.000 0.215 56 A C 2.060 179.668 177.584 0.040 0.000 1.186 56 A CA 2.028 54.077 52.037 0.019 0.000 0.616 56 A CB -1.168 17.830 19.000 -0.004 0.000 0.823 56 A HN 0.588 nan 8.150 nan 0.000 0.442 57 N N -0.167 118.547 118.700 0.023 0.000 2.635 57 N HA 0.053 4.793 4.740 -0.000 0.000 0.191 57 N C 1.354 176.893 175.510 0.049 0.000 1.155 57 N CA 0.528 53.601 53.050 0.038 0.000 0.927 57 N CB -0.063 38.431 38.487 0.013 0.000 0.976 57 N HN 0.558 nan 8.380 nan 0.000 0.448 58 A N 0.537 123.381 122.820 0.040 0.000 1.993 58 A HA 0.074 4.394 4.320 -0.000 0.000 0.207 58 A C 1.967 179.571 177.584 0.034 0.000 1.224 58 A CA 0.131 52.187 52.037 0.031 0.000 0.749 58 A CB 0.254 19.265 19.000 0.019 0.000 0.884 58 A HN 0.034 nan 8.150 nan 0.000 0.467 59 E N -0.010 120.217 120.200 0.044 0.000 2.015 59 E HA -0.194 4.156 4.350 -0.000 0.000 0.191 59 E C 1.887 178.520 176.600 0.056 0.000 0.991 59 E CA 1.398 57.824 56.400 0.043 0.000 0.802 59 E CB -0.678 29.051 29.700 0.048 0.000 0.759 59 E HN 0.779 nan 8.360 nan 0.000 0.447 60 H N 1.215 120.281 119.070 -0.006 0.000 2.299 60 H HA -0.046 4.510 4.556 0.000 0.000 0.302 60 H C 0.816 176.140 175.328 -0.006 0.000 1.078 60 H CA 1.220 57.264 56.048 -0.006 0.000 1.323 60 H CB 0.333 30.090 29.762 -0.008 0.000 1.381 60 H HN 0.011 nan 8.280 nan 0.000 0.498 61 N N 1.430 120.180 118.700 0.084 0.000 2.383 61 N HA -0.047 4.693 4.740 -0.000 0.000 0.288 61 N C -0.216 175.284 175.510 -0.017 0.000 1.320 61 N CA 0.147 53.207 53.050 0.016 0.000 0.941 61 N CB -0.359 38.177 38.487 0.082 0.000 1.078 61 N HN 0.358 nan 8.380 nan 0.000 0.509 62 D N -0.240 120.158 120.400 -0.004 0.000 2.434 62 D HA 0.350 4.990 4.640 -0.000 0.000 0.252 62 D C 0.209 176.510 176.300 0.001 0.000 1.185 62 D CA 0.063 54.059 54.000 -0.007 0.000 0.886 62 D CB -0.169 40.631 40.800 -0.001 0.000 1.148 62 D HN 0.597 nan 8.370 nan 0.000 0.483 63 G N 0.370 109.168 108.800 -0.004 0.000 2.542 63 G HA2 0.467 4.427 3.960 -0.000 0.000 0.391 63 G HA3 0.467 4.427 3.960 -0.000 0.000 0.391 63 G C -0.621 174.279 174.900 -0.001 0.000 1.551 63 G CA -0.267 44.833 45.100 0.001 0.000 0.946 63 G HN 0.743 nan 8.290 nan 0.000 0.662 64 A N 1.768 124.588 122.820 -0.001 0.000 3.699 64 A HA 0.784 5.104 4.320 -0.000 0.000 0.167 64 A C 0.624 178.210 177.584 0.003 0.000 1.780 64 A CA -0.013 52.023 52.037 -0.001 0.000 1.483 64 A CB -0.043 18.956 19.000 -0.003 0.000 1.720 64 A HN 0.709 nan 8.150 nan 0.000 0.671 65 D N 1.865 122.267 120.400 0.003 0.000 2.661 65 D HA -0.053 4.587 4.640 -0.000 0.000 0.244 65 D C 1.417 177.721 176.300 0.007 0.000 1.196 65 D CA 0.324 54.327 54.000 0.005 0.000 0.881 65 D CB 0.303 41.106 40.800 0.005 0.000 1.141 65 D HN 0.440 nan 8.370 nan 0.000 0.530 66 I N 0.233 120.808 120.570 0.008 0.000 3.010 66 I HA -0.177 3.993 4.170 -0.000 0.000 0.271 66 I C 0.814 176.937 176.117 0.009 0.000 1.293 66 I CA 0.785 62.090 61.300 0.009 0.000 1.452 66 I CB -0.578 37.428 38.000 0.010 0.000 1.082 66 I HN -0.012 nan 8.210 nan 0.000 0.484 67 D N 2.505 122.910 120.400 0.009 0.000 2.265 67 D HA -0.147 4.493 4.640 -0.000 0.000 0.208 67 D C 0.490 176.795 176.300 0.009 0.000 0.977 67 D CA 1.518 55.523 54.000 0.009 0.000 0.871 67 D CB -0.216 40.589 40.800 0.008 0.000 0.925 67 D HN 0.676 nan 8.370 nan 0.000 0.485 68 D N 0.016 120.421 120.400 0.009 0.000 2.886 68 D HA 0.154 4.794 4.640 -0.000 0.000 0.355 68 D C -0.382 175.924 176.300 0.010 0.000 1.274 68 D CA -0.440 53.565 54.000 0.009 0.000 0.836 68 D CB -0.003 40.802 40.800 0.008 0.000 1.109 68 D HN -0.064 nan 8.370 nan 0.000 0.488 69 L N 0.998 122.227 121.223 0.011 0.000 2.581 69 L HA 0.248 4.588 4.340 -0.000 0.000 0.241 69 L C -0.142 176.736 176.870 0.013 0.000 1.265 69 L CA -0.710 54.137 54.840 0.012 0.000 0.954 69 L CB 0.858 42.923 42.059 0.011 0.000 1.269 69 L HN -0.120 nan 8.230 nan 0.000 0.475 70 K N 0.520 120.928 120.400 0.014 0.000 2.405 70 K HA -0.001 4.319 4.320 -0.000 0.000 0.276 70 K C 0.439 177.049 176.600 0.018 0.000 1.099 70 K CA 0.166 56.462 56.287 0.016 0.000 1.120 70 K CB 0.383 32.892 32.500 0.016 0.000 0.877 70 K HN 0.155 nan 8.250 nan 0.000 0.472 71 V N 5.976 125.900 119.914 0.017 0.000 2.357 71 V HA -0.121 3.999 4.120 -0.000 0.000 0.239 71 V C 1.090 177.200 176.094 0.026 0.000 1.168 71 V CA 0.643 62.954 62.300 0.018 0.000 1.262 71 V CB -1.425 30.407 31.823 0.013 0.000 1.314 71 V HN 1.007 nan 8.190 nan 0.000 0.486 72 T N 4.482 119.055 114.554 0.031 0.000 2.571 72 T HA -0.068 4.282 4.350 -0.000 0.000 0.225 72 T C 0.889 175.626 174.700 0.062 0.000 1.319 72 T CA 0.483 62.609 62.100 0.042 0.000 1.602 72 T CB -0.201 68.692 68.868 0.043 0.000 0.979 72 T HN 0.545 nan 8.240 nan 0.000 0.379 73 K N 2.083 122.535 120.400 0.086 0.000 2.436 73 K HA 0.396 4.716 4.320 -0.000 0.000 0.275 73 K C -0.244 176.422 176.600 0.111 0.000 0.999 73 K CA 0.057 56.436 56.287 0.153 0.000 0.980 73 K CB 0.493 33.138 32.500 0.240 0.000 0.919 73 K HN 0.646 nan 8.250 nan 0.000 0.484 74 I N 3.608 124.277 120.570 0.165 0.000 2.608 74 I HA 0.254 4.424 4.170 -0.000 0.000 0.280 74 I C -1.868 174.336 176.117 0.145 0.000 1.186 74 I CA -0.765 60.562 61.300 0.047 0.000 1.081 74 I CB 0.527 38.542 38.000 0.025 0.000 1.272 74 I HN 0.529 nan 8.210 nan 0.000 0.460 75 F N 6.608 126.570 119.950 0.020 0.000 2.569 75 F HA 0.766 5.293 4.527 -0.000 0.000 0.312 75 F C -1.259 174.558 175.800 0.027 0.000 1.109 75 F CA -1.258 56.754 58.000 0.020 0.000 0.919 75 F CB 1.114 40.126 39.000 0.020 0.000 1.211 75 F HN 0.137 nan 8.300 nan 0.000 0.446 76 V N 1.875 121.882 119.914 0.154 0.000 2.532 76 V HA 0.715 4.835 4.120 -0.000 0.000 0.295 76 V C -1.212 174.976 176.094 0.156 0.000 1.041 76 V CA 0.024 62.379 62.300 0.091 0.000 0.926 76 V CB 1.681 33.523 31.823 0.032 0.000 0.992 76 V HN 0.940 nan 8.190 nan 0.000 0.457 77 D N 2.882 123.370 120.400 0.147 0.000 2.450 77 D HA 0.460 5.100 4.640 -0.000 0.000 0.238 77 D C -0.903 175.432 176.300 0.058 0.000 1.020 77 D CA -0.613 53.473 54.000 0.143 0.000 1.010 77 D CB 1.294 42.224 40.800 0.215 0.000 1.342 77 D HN 0.723 nan 8.370 nan 0.000 0.530 78 E N 0.034 120.256 120.200 0.037 0.000 2.354 78 E HA 0.481 4.831 4.350 -0.000 0.000 0.269 78 E C 0.053 176.597 176.600 -0.093 0.000 1.036 78 E CA -0.389 55.989 56.400 -0.037 0.000 0.876 78 E CB 1.221 30.914 29.700 -0.012 0.000 1.009 78 E HN 0.472 nan 8.360 nan 0.000 0.416 79 G N 2.474 111.120 108.800 -0.256 0.000 2.990 79 G HA2 0.361 4.321 3.960 -0.000 0.000 0.208 79 G HA3 0.361 4.321 3.960 -0.000 0.000 0.208 79 G C -2.384 172.427 174.900 -0.148 0.000 1.334 79 G CA -0.908 43.964 45.100 -0.380 0.000 1.024 79 G HN 0.392 nan 8.290 nan 0.000 0.574 80 P HA 0.222 nan 4.420 nan 0.000 0.273 80 P C -0.174 177.070 177.300 -0.093 0.000 1.428 80 P CA -0.020 63.025 63.100 -0.090 0.000 0.995 80 P CB 0.801 32.422 31.700 -0.132 0.000 1.286 81 S N 4.222 119.883 115.700 -0.064 0.000 2.544 81 S HA 0.097 4.567 4.470 -0.000 0.000 0.290 81 S C 0.740 175.313 174.600 -0.045 0.000 1.276 81 S CA 0.024 58.193 58.200 -0.053 0.000 1.075 81 S CB -0.229 62.949 63.200 -0.037 0.000 0.849 81 S HN 0.373 nan 8.310 nan 0.000 0.494 82 M N 5.184 124.757 119.600 -0.044 0.000 2.108 82 M HA 0.153 4.633 4.480 -0.000 0.000 0.347 82 M C -0.000 176.286 176.300 -0.023 0.000 1.326 82 M CA -0.575 54.704 55.300 -0.034 0.000 1.126 82 M CB 0.545 33.125 32.600 -0.034 0.000 1.606 82 M HN 0.337 nan 8.290 nan 0.000 0.462 83 K N 4.042 124.431 120.400 -0.018 0.000 2.402 83 K HA 0.242 4.562 4.320 -0.000 0.000 0.285 83 K C -0.251 176.343 176.600 -0.010 0.000 1.054 83 K CA 0.213 56.492 56.287 -0.013 0.000 1.001 83 K CB 0.350 32.844 32.500 -0.010 0.000 0.946 83 K HN 0.575 nan 8.250 nan 0.000 0.473 84 R N 1.525 122.019 120.500 -0.010 0.000 2.817 84 R HA 0.545 4.885 4.340 -0.000 0.000 0.268 84 R C -1.199 175.097 176.300 -0.006 0.000 1.027 84 R CA -0.780 55.315 56.100 -0.008 0.000 0.928 84 R CB 1.061 31.356 30.300 -0.009 0.000 1.228 84 R HN 0.563 nan 8.270 nan 0.000 0.469 85 I N -0.945 119.622 120.570 -0.005 0.000 2.582 85 I HA 0.568 4.738 4.170 -0.000 0.000 0.292 85 I C -0.927 175.188 176.117 -0.004 0.000 1.066 85 I CA -0.705 60.593 61.300 -0.004 0.000 1.053 85 I CB 2.025 40.023 38.000 -0.003 0.000 1.241 85 I HN 0.250 nan 8.210 nan 0.000 0.421 86 M N 6.784 126.382 119.600 -0.004 0.000 2.190 86 M HA 0.510 4.990 4.480 -0.000 0.000 0.312 86 M C -2.811 173.487 176.300 -0.003 0.000 0.990 86 M CA -2.356 52.942 55.300 -0.004 0.000 0.927 86 M CB 2.734 35.331 32.600 -0.004 0.000 1.571 86 M HN 0.445 nan 8.290 nan 0.000 0.427 87 P HA 0.345 nan 4.420 nan 0.000 0.284 87 P C -0.712 176.586 177.300 -0.002 0.000 1.343 87 P CA -0.134 62.964 63.100 -0.002 0.000 0.826 87 P CB 0.957 32.656 31.700 -0.002 0.000 0.956 88 R N 2.600 123.098 120.500 -0.002 0.000 2.603 88 R HA 0.672 5.012 4.340 -0.000 0.000 0.231 88 R C 0.350 176.649 176.300 -0.002 0.000 1.263 88 R CA -0.622 55.477 56.100 -0.002 0.000 1.102 88 R CB 0.469 30.767 30.300 -0.002 0.000 1.527 88 R HN 0.462 nan 8.270 nan 0.000 0.554 89 A N 0.911 123.730 122.820 -0.002 0.000 2.483 89 A HA 0.135 4.455 4.320 -0.000 0.000 0.238 89 A C -0.199 177.385 177.584 -0.001 0.000 1.070 89 A CA 0.447 52.484 52.037 -0.001 0.000 0.770 89 A CB -0.052 18.948 19.000 -0.001 0.000 1.008 89 A HN 0.827 nan 8.150 nan 0.000 0.497 90 K N -0.078 120.321 120.400 -0.001 0.000 3.472 90 K HA -0.215 4.105 4.320 -0.000 0.000 0.315 90 K C 0.764 177.363 176.600 -0.001 0.000 1.320 90 K CA 1.138 57.424 56.287 -0.001 0.000 0.962 90 K CB -2.027 30.472 32.500 -0.001 0.000 1.251 90 K HN 2.497 nan 8.250 nan 0.000 0.443 91 G N 0.811 109.610 108.800 -0.001 0.000 2.248 91 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.252 91 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.252 91 G C -0.415 174.485 174.900 -0.001 0.000 1.085 91 G CA 0.326 45.425 45.100 -0.001 0.000 0.845 91 G HN 0.263 nan 8.290 nan 0.000 0.494 92 R N -0.128 120.371 120.500 -0.002 0.000 2.445 92 R HA 0.703 5.043 4.340 -0.000 0.000 0.308 92 R C 0.340 176.639 176.300 -0.002 0.000 0.961 92 R CA 0.093 56.192 56.100 -0.002 0.000 0.862 92 R CB 1.724 32.023 30.300 -0.002 0.000 1.144 92 R HN 0.582 nan 8.270 nan 0.000 0.447 93 A N 3.081 125.900 122.820 -0.002 0.000 2.274 93 A HA 0.350 4.670 4.320 -0.000 0.000 0.309 93 A C -0.806 176.776 177.584 -0.003 0.000 1.226 93 A CA -0.662 51.373 52.037 -0.003 0.000 0.853 93 A CB 0.520 19.518 19.000 -0.002 0.000 1.146 93 A HN 0.620 nan 8.150 nan 0.000 0.518 94 D N 0.359 120.757 120.400 -0.004 0.000 2.387 94 D HA 0.484 5.124 4.640 -0.000 0.000 0.255 94 D C 1.173 177.470 176.300 -0.005 0.000 1.081 94 D CA -0.460 53.538 54.000 -0.004 0.000 0.994 94 D CB 0.939 41.737 40.800 -0.004 0.000 1.127 94 D HN 0.481 nan 8.370 nan 0.000 0.513 95 R N 0.491 120.988 120.500 -0.006 0.000 2.080 95 R HA 0.227 4.567 4.340 -0.000 0.000 0.222 95 R C 0.656 176.951 176.300 -0.008 0.000 1.107 95 R CA 0.232 56.328 56.100 -0.007 0.000 0.980 95 R CB -0.452 29.844 30.300 -0.007 0.000 0.879 95 R HN 0.621 nan 8.270 nan 0.000 0.439 96 I N 1.916 122.481 120.570 -0.009 0.000 6.373 96 I HA -0.228 3.942 4.170 -0.000 0.000 0.126 96 I C -1.243 174.866 176.117 -0.013 0.000 1.554 96 I CA -0.302 60.991 61.300 -0.010 0.000 2.468 96 I CB -0.100 37.894 38.000 -0.009 0.000 2.951 96 I HN 0.029 nan 8.210 nan 0.000 0.282 97 L N 5.429 126.643 121.223 -0.015 0.000 2.513 97 L HA 0.050 4.390 4.340 -0.000 0.000 0.272 97 L C 0.913 177.770 176.870 -0.023 0.000 1.187 97 L CA 0.948 55.777 54.840 -0.019 0.000 0.895 97 L CB 0.362 42.409 42.059 -0.020 0.000 1.147 97 L HN 0.412 nan 8.230 nan 0.000 0.483 98 K N 5.076 125.460 120.400 -0.027 0.000 2.356 98 K HA 0.317 4.637 4.320 -0.000 0.000 0.243 98 K C -0.061 176.512 176.600 -0.045 0.000 1.072 98 K CA -0.491 55.777 56.287 -0.031 0.000 1.014 98 K CB 0.855 33.339 32.500 -0.027 0.000 1.523 98 K HN 0.444 nan 8.250 nan 0.000 0.455 99 R N 0.606 121.077 120.500 -0.048 0.000 2.694 99 R HA 0.078 4.418 4.340 -0.000 0.000 0.268 99 R C 1.216 177.465 176.300 -0.086 0.000 1.061 99 R CA 0.170 56.231 56.100 -0.065 0.000 1.133 99 R CB 0.488 30.754 30.300 -0.057 0.000 1.020 99 R HN 0.586 nan 8.270 nan 0.000 0.475 100 T N -2.069 112.410 114.554 -0.125 0.000 2.766 100 T HA 0.670 5.020 4.350 -0.000 0.000 0.245 100 T C -0.253 174.325 174.700 -0.203 0.000 1.045 100 T CA -0.268 61.734 62.100 -0.163 0.000 1.038 100 T CB 1.050 69.792 68.868 -0.210 0.000 2.089 100 T HN 0.668 nan 8.240 nan 0.000 0.546 101 S N -0.678 114.836 115.700 -0.309 0.000 2.683 101 S HA 0.379 4.849 4.470 -0.000 0.000 0.278 101 S C -2.045 172.343 174.600 -0.353 0.000 1.059 101 S CA -1.082 56.935 58.200 -0.306 0.000 0.847 101 S CB 0.562 63.664 63.200 -0.163 0.000 1.078 101 S HN 0.943 nan 8.310 nan 0.000 0.456 102 H N 0.951 120.023 119.070 0.002 0.000 2.866 102 H HA 0.448 5.004 4.556 0.000 0.000 0.287 102 H C -0.923 174.399 175.328 -0.010 0.000 1.106 102 H CA -0.731 55.333 56.048 0.027 0.000 1.396 102 H CB 0.625 30.420 29.762 0.055 0.000 1.469 102 H HN 0.496 nan 8.280 nan 0.000 0.500 103 I N 3.301 123.918 120.570 0.079 0.000 2.471 103 I HA -0.029 4.141 4.170 -0.000 0.000 0.294 103 I C 0.707 176.791 176.117 -0.057 0.000 1.123 103 I CA 0.459 61.755 61.300 -0.007 0.000 1.336 103 I CB -0.039 37.949 38.000 -0.020 0.000 1.430 103 I HN 0.311 nan 8.210 nan 0.000 0.533 104 T N 5.793 120.226 114.554 -0.202 0.000 2.799 104 T HA 0.680 5.030 4.350 -0.000 0.000 0.286 104 T C -0.100 174.305 174.700 -0.493 0.000 0.973 104 T CA -0.522 61.331 62.100 -0.411 0.000 1.035 104 T CB 1.246 69.666 68.868 -0.746 0.000 0.932 104 T HN 0.189 nan 8.240 nan 0.000 0.469 105 V N 3.254 122.977 119.914 -0.318 0.000 2.888 105 V HA 0.632 4.752 4.120 -0.000 0.000 0.309 105 V C -0.759 175.257 176.094 -0.129 0.000 1.114 105 V CA -0.824 61.353 62.300 -0.204 0.000 0.940 105 V CB 2.367 34.128 31.823 -0.104 0.000 1.021 105 V HN 0.721 nan 8.190 nan 0.000 0.426 106 V N 3.698 123.571 119.914 -0.069 0.000 2.709 106 V HA 0.673 4.793 4.120 -0.000 0.000 0.308 106 V C -0.815 175.282 176.094 0.006 0.000 1.062 106 V CA -0.731 61.560 62.300 -0.014 0.000 0.901 106 V CB 2.167 34.009 31.823 0.032 0.000 1.003 106 V HN 0.703 nan 8.190 nan 0.000 0.425 107 V N 3.678 123.596 119.914 0.008 0.000 2.445 107 V HA 0.636 4.756 4.120 -0.000 0.000 0.283 107 V C -0.154 175.949 176.094 0.015 0.000 1.014 107 V CA 0.304 62.611 62.300 0.012 0.000 0.852 107 V CB 1.601 33.427 31.823 0.006 0.000 1.021 107 V HN 0.951 nan 8.190 nan 0.000 0.435 108 S N 3.120 118.831 115.700 0.019 0.000 2.647 108 S HA 0.370 4.840 4.470 -0.000 0.000 0.284 108 S C 1.014 175.623 174.600 0.015 0.000 1.134 108 S CA 0.400 58.611 58.200 0.019 0.000 1.027 108 S CB 1.546 64.759 63.200 0.023 0.000 1.180 108 S HN 1.051 nan 8.310 nan 0.000 0.521 109 D N -0.110 120.298 120.400 0.014 0.000 2.216 109 D HA 0.065 4.705 4.640 -0.000 0.000 0.208 109 D C 0.995 177.302 176.300 0.012 0.000 0.960 109 D CA 0.644 54.651 54.000 0.012 0.000 0.861 109 D CB 0.119 40.924 40.800 0.010 0.000 0.985 109 D HN 0.279 nan 8.370 nan 0.000 0.493 110 R N 0.000 120.508 120.500 0.013 0.000 2.786 110 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 110 R CA 0.000 56.107 56.100 0.012 0.000 0.921 110 R CB 0.000 30.307 30.300 0.011 0.000 0.687 110 R HN 0.000 nan 8.270 nan 0.000 0.535