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 1mrw_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLDTGADD TVIEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIIIEICGHK AIGTVLVGPT PVNIIGRNLL TQIGCTLNF 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.309 177.300 0.015 0.000 1.155 1 P CA 0.000 63.117 63.100 0.028 0.000 0.800 1 P CB 0.000 31.719 31.700 0.032 0.000 0.726 2 Q N 0.983 120.797 119.800 0.024 0.000 2.322 2 Q HA 0.709 5.046 4.340 -0.005 0.000 0.265 2 Q C -1.284 174.734 176.000 0.031 0.000 0.985 2 Q CA -0.588 55.230 55.803 0.025 0.000 0.849 2 Q CB 0.954 29.713 28.738 0.035 0.000 1.274 2 Q HN 0.407 nan 8.270 nan 0.000 0.449 3 I N 4.011 124.595 120.570 0.022 0.000 2.389 3 I HA 0.274 4.441 4.170 -0.005 0.000 0.288 3 I C 0.408 176.538 176.117 0.022 0.000 0.999 3 I CA -0.728 60.587 61.300 0.025 0.000 1.129 3 I CB 1.890 39.894 38.000 0.007 0.000 1.288 3 I HN 0.733 nan 8.210 nan 0.000 0.444 4 T N 3.605 118.192 114.554 0.056 0.000 2.788 4 T HA 0.476 4.823 4.350 -0.005 0.000 0.280 4 T C 0.434 175.098 174.700 -0.059 0.000 0.984 4 T CA -0.543 61.578 62.100 0.035 0.000 0.972 4 T CB 1.225 70.240 68.868 0.245 0.000 1.039 4 T HN 0.483 nan 8.240 nan 0.000 0.530 5 L N -0.559 120.499 121.223 -0.275 0.000 3.066 5 L HA 0.337 4.674 4.340 -0.005 0.000 0.265 5 L C 0.934 177.609 176.870 -0.326 0.000 1.232 5 L CA -0.574 54.101 54.840 -0.276 0.000 1.031 5 L CB -0.171 41.711 42.059 -0.295 0.000 1.379 5 L HN 0.750 nan 8.230 nan 0.000 0.563 6 W N 1.751 123.045 121.300 -0.011 0.000 2.465 6 W HA -0.072 4.585 4.660 -0.004 0.000 0.268 6 W C 1.292 177.804 176.519 -0.011 0.000 1.242 6 W CA 0.387 57.726 57.345 -0.011 0.000 1.248 6 W CB 0.080 29.536 29.460 -0.008 0.000 1.118 6 W HN 0.132 nan 8.180 nan 0.000 0.587 7 K N -0.541 119.943 120.400 0.141 0.000 2.433 7 K HA 0.513 4.830 4.320 -0.005 0.000 0.252 7 K C -0.247 176.369 176.600 0.026 0.000 1.015 7 K CA -1.066 55.269 56.287 0.081 0.000 0.860 7 K CB 0.994 33.548 32.500 0.089 0.000 1.359 7 K HN -0.296 nan 8.250 nan 0.000 0.452 8 R N 1.447 121.956 120.500 0.014 0.000 2.538 8 R HA 0.054 4.390 4.340 -0.005 0.000 0.282 8 R C -1.876 174.423 176.300 -0.002 0.000 1.009 8 R CA -1.076 55.021 56.100 -0.004 0.000 1.063 8 R CB -0.004 30.294 30.300 -0.004 0.000 0.945 8 R HN 0.480 nan 8.270 nan 0.000 0.414 9 P HA 0.065 nan 4.420 nan 0.000 0.237 9 P C -0.701 176.594 177.300 -0.008 0.000 1.788 9 P CA 0.226 63.320 63.100 -0.010 0.000 1.061 9 P CB 0.074 31.761 31.700 -0.023 0.000 1.967 10 L N 3.030 124.252 121.223 -0.001 0.000 2.292 10 L HA 0.511 4.848 4.340 -0.005 0.000 0.284 10 L C 0.905 177.776 176.870 0.003 0.000 1.065 10 L CA -0.831 54.008 54.840 -0.001 0.000 0.806 10 L CB 1.608 43.667 42.059 0.001 0.000 1.175 10 L HN 0.104 nan 8.230 nan 0.000 0.431 11 V N -0.723 119.192 119.914 0.001 0.000 3.158 11 V HA 0.630 4.747 4.120 -0.005 0.000 0.311 11 V C -0.186 175.912 176.094 0.006 0.000 1.181 11 V CA -0.678 61.625 62.300 0.006 0.000 1.054 11 V CB 1.960 33.786 31.823 0.005 0.000 1.085 11 V HN 0.620 nan 8.190 nan 0.000 0.446 12 T N 3.473 118.034 114.554 0.011 0.000 2.799 12 T HA 0.712 5.059 4.350 -0.005 0.000 0.286 12 T C -0.041 174.666 174.700 0.012 0.000 0.973 12 T CA -0.002 62.103 62.100 0.009 0.000 1.035 12 T CB 0.589 69.463 68.868 0.010 0.000 0.932 12 T HN 0.907 nan 8.240 nan 0.000 0.469 13 I N -0.171 120.403 120.570 0.007 0.000 2.957 13 I HA 0.804 4.971 4.170 -0.005 0.000 0.310 13 I C -0.666 175.453 176.117 0.003 0.000 1.063 13 I CA -1.321 59.984 61.300 0.008 0.000 1.033 13 I CB 2.216 40.218 38.000 0.003 0.000 1.230 13 I HN 0.375 nan 8.210 nan 0.000 0.447 14 K N 4.069 124.472 120.400 0.004 0.000 2.507 14 K HA 0.714 5.031 4.320 -0.005 0.000 0.252 14 K C -1.873 174.723 176.600 -0.006 0.000 0.943 14 K CA -0.492 55.794 56.287 -0.002 0.000 0.808 14 K CB 1.716 34.216 32.500 0.001 0.000 1.142 14 K HN 0.759 nan 8.250 nan 0.000 0.426 15 I N 2.561 123.122 120.570 -0.016 0.000 2.619 15 I HA 0.312 4.479 4.170 -0.005 0.000 0.292 15 I C 0.687 176.785 176.117 -0.031 0.000 1.100 15 I CA -0.924 60.361 61.300 -0.024 0.000 1.043 15 I CB 2.202 40.181 38.000 -0.035 0.000 1.239 15 I HN 0.910 nan 8.210 nan 0.000 0.420 16 G N 3.829 112.610 108.800 -0.032 0.000 2.321 16 G HA2 -0.124 3.833 3.960 -0.005 0.000 0.287 16 G HA3 -0.124 3.833 3.960 -0.005 0.000 0.287 16 G C 1.015 175.901 174.900 -0.024 0.000 1.018 16 G CA 0.787 45.867 45.100 -0.033 0.000 0.855 16 G HN 1.734 nan 8.290 nan 0.000 0.507 17 G N -2.139 106.651 108.800 -0.017 0.000 2.162 17 G HA2 -0.246 3.711 3.960 -0.005 0.000 0.260 17 G HA3 -0.246 3.711 3.960 -0.005 0.000 0.260 17 G C 0.176 175.068 174.900 -0.013 0.000 0.976 17 G CA 1.124 46.216 45.100 -0.013 0.000 0.655 17 G HN 1.222 nan 8.290 nan 0.000 0.533 18 Q N -0.681 119.108 119.800 -0.017 0.000 2.312 18 Q HA 0.698 5.035 4.340 -0.005 0.000 0.263 18 Q C -0.518 175.474 176.000 -0.014 0.000 0.995 18 Q CA -1.094 54.699 55.803 -0.016 0.000 0.853 18 Q CB 2.065 30.790 28.738 -0.022 0.000 1.300 18 Q HN 0.128 nan 8.270 nan 0.000 0.448 19 L N 2.572 123.789 121.223 -0.010 0.000 2.349 19 L HA 0.388 4.725 4.340 -0.005 0.000 0.275 19 L C -0.272 176.592 176.870 -0.009 0.000 1.115 19 L CA 0.614 55.450 54.840 -0.007 0.000 0.820 19 L CB 0.575 42.631 42.059 -0.004 0.000 1.135 19 L HN 0.508 nan 8.230 nan 0.000 0.445 20 K N 1.745 122.140 120.400 -0.008 0.000 2.536 20 K HA 0.393 4.710 4.320 -0.005 0.000 0.269 20 K C -1.272 175.324 176.600 -0.007 0.000 0.965 20 K CA -0.898 55.383 56.287 -0.010 0.000 0.860 20 K CB 2.483 34.974 32.500 -0.016 0.000 1.423 20 K HN 0.513 nan 8.250 nan 0.000 0.438 21 E N 1.094 121.289 120.200 -0.007 0.000 2.216 21 E HA 0.589 4.936 4.350 -0.005 0.000 0.279 21 E C -1.501 175.095 176.600 -0.008 0.000 0.997 21 E CA -0.549 55.848 56.400 -0.005 0.000 0.817 21 E CB 1.341 31.038 29.700 -0.004 0.000 1.096 21 E HN 0.622 nan 8.360 nan 0.000 0.393 22 A N 3.799 126.615 122.820 -0.007 0.000 2.556 22 A HA 0.530 4.847 4.320 -0.005 0.000 0.294 22 A C -1.815 175.763 177.584 -0.010 0.000 1.091 22 A CA -0.805 51.227 52.037 -0.009 0.000 0.704 22 A CB 1.403 20.398 19.000 -0.009 0.000 1.300 22 A HN 0.563 nan 8.150 nan 0.000 0.406 23 L N 1.223 122.438 121.223 -0.013 0.000 2.282 23 L HA 0.560 4.897 4.340 -0.005 0.000 0.288 23 L C -0.807 176.052 176.870 -0.018 0.000 1.033 23 L CA -0.302 54.528 54.840 -0.016 0.000 0.807 23 L CB 0.819 42.867 42.059 -0.018 0.000 1.209 23 L HN 0.581 nan 8.230 nan 0.000 0.423 24 L N 5.117 126.328 121.223 -0.020 0.000 2.407 24 L HA 0.243 4.580 4.340 -0.005 0.000 0.282 24 L C -0.395 176.459 176.870 -0.027 0.000 1.110 24 L CA 0.002 54.828 54.840 -0.024 0.000 0.863 24 L CB 0.148 42.191 42.059 -0.027 0.000 1.207 24 L HN 0.603 nan 8.230 nan 0.000 0.454 25 D N 2.164 122.549 120.400 -0.025 0.000 2.464 25 D HA 0.090 4.727 4.640 -0.005 0.000 0.243 25 D C 1.279 177.563 176.300 -0.026 0.000 1.104 25 D CA -0.362 53.621 54.000 -0.028 0.000 0.883 25 D CB 1.379 42.162 40.800 -0.027 0.000 1.050 25 D HN 0.560 nan 8.370 nan 0.000 0.524 26 T N -0.303 114.234 114.554 -0.027 0.000 3.051 26 T HA 0.006 4.353 4.350 -0.005 0.000 0.269 26 T C 1.643 176.330 174.700 -0.023 0.000 1.127 26 T CA 0.655 62.742 62.100 -0.022 0.000 1.107 26 T CB 0.092 68.948 68.868 -0.019 0.000 0.898 26 T HN 0.289 nan 8.240 nan 0.000 0.517 27 G N 0.476 109.258 108.800 -0.030 0.000 3.042 27 G HA2 0.516 4.473 3.960 -0.005 0.000 0.212 27 G HA3 0.516 4.473 3.960 -0.005 0.000 0.212 27 G C 0.418 175.298 174.900 -0.033 0.000 1.166 27 G CA 0.023 45.103 45.100 -0.032 0.000 0.767 27 G HN 0.806 nan 8.290 nan 0.000 0.546 28 A N 0.454 123.257 122.820 -0.029 0.000 2.288 28 A HA 0.544 4.861 4.320 -0.005 0.000 0.320 28 A C 0.610 178.183 177.584 -0.017 0.000 1.217 28 A CA -0.509 51.512 52.037 -0.028 0.000 0.840 28 A CB 0.935 19.919 19.000 -0.027 0.000 1.179 28 A HN 0.044 nan 8.150 nan 0.000 0.504 29 D N 0.957 121.348 120.400 -0.015 0.000 2.183 29 D HA -0.037 4.600 4.640 -0.005 0.000 0.203 29 D C 0.078 176.379 176.300 0.003 0.000 0.969 29 D CA 1.404 55.402 54.000 -0.003 0.000 0.842 29 D CB 0.268 41.069 40.800 0.002 0.000 0.957 29 D HN 0.652 nan 8.370 nan 0.000 0.484 30 D N -0.319 120.082 120.400 0.001 0.000 2.467 30 D HA 0.270 4.907 4.640 -0.005 0.000 0.245 30 D C -0.320 175.983 176.300 0.005 0.000 1.038 30 D CA -0.371 53.635 54.000 0.010 0.000 1.038 30 D CB 1.448 42.258 40.800 0.018 0.000 1.278 30 D HN -0.271 nan 8.370 nan 0.000 0.564 31 T N 0.600 115.162 114.554 0.013 0.000 2.758 31 T HA 0.435 4.782 4.350 -0.005 0.000 0.285 31 T C -0.238 174.470 174.700 0.013 0.000 0.981 31 T CA -0.519 61.587 62.100 0.009 0.000 0.965 31 T CB 1.015 69.891 68.868 0.013 0.000 0.927 31 T HN 0.058 nan 8.240 nan 0.000 0.448 32 V N 5.478 125.393 119.914 0.002 0.000 2.444 32 V HA 0.514 4.631 4.120 -0.005 0.000 0.294 32 V C -0.508 175.581 176.094 -0.009 0.000 1.022 32 V CA -0.943 61.357 62.300 0.000 0.000 0.850 32 V CB 1.482 33.301 31.823 -0.007 0.000 0.992 32 V HN 0.713 nan 8.190 nan 0.000 0.426 33 I N 2.854 123.417 120.570 -0.012 0.000 2.562 33 I HA 0.475 4.642 4.170 -0.005 0.000 0.301 33 I C 0.588 176.684 176.117 -0.034 0.000 1.003 33 I CA -0.814 60.471 61.300 -0.026 0.000 1.127 33 I CB 2.042 40.020 38.000 -0.036 0.000 1.304 33 I HN 0.684 nan 8.210 nan 0.000 0.446 34 E N 1.996 122.175 120.200 -0.036 0.000 2.408 34 E HA 0.007 4.354 4.350 -0.005 0.000 0.259 34 E C -0.205 176.364 176.600 -0.052 0.000 1.110 34 E CA -0.387 55.990 56.400 -0.038 0.000 0.929 34 E CB 0.532 30.212 29.700 -0.032 0.000 0.971 34 E HN 0.325 nan 8.360 nan 0.000 0.438 35 E N 2.385 122.553 120.200 -0.053 0.000 2.900 35 E HA -0.094 4.253 4.350 -0.005 0.000 0.259 35 E C -0.658 175.899 176.600 -0.071 0.000 0.918 35 E CA 1.036 57.397 56.400 -0.066 0.000 0.960 35 E CB -0.019 29.648 29.700 -0.055 0.000 0.908 35 E HN 0.466 nan 8.360 nan 0.000 0.511 36 M N 0.943 120.485 119.600 -0.096 0.000 2.895 36 M HA 0.403 4.880 4.480 -0.005 0.000 0.271 36 M C -1.220 174.997 176.300 -0.138 0.000 1.174 36 M CA -0.843 54.397 55.300 -0.101 0.000 0.816 36 M CB 1.412 33.952 32.600 -0.101 0.000 1.647 36 M HN 0.080 nan 8.290 nan 0.000 0.506 37 S N 1.943 117.572 115.700 -0.119 0.000 2.452 37 S HA 0.726 5.193 4.470 -0.005 0.000 0.284 37 S C -0.651 173.836 174.600 -0.189 0.000 1.171 37 S CA -0.680 57.444 58.200 -0.127 0.000 1.064 37 S CB 0.197 63.358 63.200 -0.065 0.000 0.967 37 S HN 0.466 nan 8.310 nan 0.000 0.484 38 L N 3.971 125.006 121.223 -0.313 0.000 2.354 38 L HA 0.565 4.902 4.340 -0.005 0.000 0.269 38 L C -2.286 174.486 176.870 -0.164 0.000 1.005 38 L CA -2.343 52.268 54.840 -0.381 0.000 0.819 38 L CB 1.523 43.048 42.059 -0.890 0.000 1.311 38 L HN 0.374 nan 8.230 nan 0.000 0.423 39 P HA 0.457 nan 4.420 nan 0.000 0.274 39 P C -0.035 177.383 177.300 0.196 0.000 1.237 39 P CA 0.116 63.259 63.100 0.072 0.000 0.793 39 P CB 0.857 32.583 31.700 0.044 0.000 0.977 40 G N 0.461 109.373 108.800 0.187 0.000 2.760 40 G HA2 -0.169 3.788 3.960 -0.005 0.000 0.246 40 G HA3 -0.169 3.788 3.960 -0.005 0.000 0.246 40 G C -0.760 174.293 174.900 0.255 0.000 1.359 40 G CA -0.851 44.368 45.100 0.199 0.000 0.861 40 G HN 0.655 nan 8.290 nan 0.000 0.541 41 R N -0.309 120.275 120.500 0.140 0.000 2.560 41 R HA 0.565 4.902 4.340 -0.005 0.000 0.270 41 R C 0.493 176.789 176.300 -0.006 0.000 1.074 41 R CA 0.166 56.296 56.100 0.049 0.000 1.140 41 R CB 0.769 31.037 30.300 -0.054 0.000 1.073 41 R HN 0.719 nan 8.270 nan 0.000 0.527 42 W N 0.511 121.635 121.300 -0.294 0.000 2.902 42 W HA 0.575 5.231 4.660 -0.006 0.000 0.346 42 W C -1.240 175.114 176.519 -0.275 0.000 1.139 42 W CA -1.062 55.965 57.345 -0.530 0.000 1.139 42 W CB 0.663 29.532 29.460 -0.984 0.000 1.439 42 W HN 0.327 nan 8.180 nan 0.000 0.558 43 K N 1.946 122.351 120.400 0.008 0.000 2.328 43 K HA 0.485 4.802 4.320 -0.005 0.000 0.246 43 K C -2.451 174.260 176.600 0.186 0.000 0.955 43 K CA -1.757 54.499 56.287 -0.050 0.000 0.817 43 K CB 2.559 35.035 32.500 -0.039 0.000 1.208 43 K HN 0.090 nan 8.250 nan 0.000 0.432 44 P HA 0.181 nan 4.420 nan 0.000 0.277 44 P C -1.206 176.173 177.300 0.133 0.000 1.240 44 P CA -0.323 62.903 63.100 0.210 0.000 0.798 44 P CB 1.062 32.832 31.700 0.117 0.000 0.979 45 K N 2.214 122.694 120.400 0.134 0.000 2.557 45 K HA 0.478 4.795 4.320 -0.005 0.000 0.257 45 K C -1.287 175.376 176.600 0.105 0.000 0.933 45 K CA -0.350 55.998 56.287 0.101 0.000 0.820 45 K CB 1.223 33.778 32.500 0.091 0.000 1.330 45 K HN 0.262 nan 8.250 nan 0.000 0.432 46 M N 5.835 125.506 119.600 0.118 0.000 2.167 46 M HA 0.472 4.949 4.480 -0.005 0.000 0.333 46 M C -0.345 176.084 176.300 0.215 0.000 1.030 46 M CA -0.720 54.684 55.300 0.172 0.000 0.963 46 M CB 0.649 33.355 32.600 0.177 0.000 1.589 46 M HN 0.667 nan 8.290 nan 0.000 0.431 47 I N -0.272 120.398 120.570 0.166 0.000 2.509 47 I HA 0.895 5.062 4.170 -0.005 0.000 0.293 47 I C 0.129 176.141 176.117 -0.175 0.000 1.020 47 I CA -0.881 60.447 61.300 0.048 0.000 1.088 47 I CB 2.139 40.137 38.000 -0.003 0.000 1.267 47 I HN 0.659 nan 8.210 nan 0.000 0.430 48 G N 3.428 111.892 108.800 -0.560 0.000 2.335 48 G HA2 0.640 4.597 3.960 -0.005 0.000 0.314 48 G HA3 0.640 4.597 3.960 -0.005 0.000 0.314 48 G C -0.232 174.330 174.900 -0.564 0.000 1.129 48 G CA -0.481 43.879 45.100 -1.234 0.000 0.912 48 G HN 1.034 nan 8.290 nan 0.000 0.443 49 G N 0.979 109.540 108.800 -0.398 0.000 2.938 49 G HA2 0.415 4.372 3.960 -0.005 0.000 0.258 49 G HA3 0.415 4.372 3.960 -0.005 0.000 0.258 49 G C 0.897 175.694 174.900 -0.171 0.000 1.356 49 G CA -0.605 44.364 45.100 -0.217 0.000 1.052 49 G HN 0.534 nan 8.290 nan 0.000 0.550 50 I N 0.266 120.772 120.570 -0.107 0.000 2.335 50 I HA -0.015 4.152 4.170 -0.005 0.000 0.251 50 I C 2.236 178.318 176.117 -0.058 0.000 1.129 50 I CA 2.214 63.470 61.300 -0.074 0.000 1.402 50 I CB -0.124 37.844 38.000 -0.053 0.000 1.069 50 I HN 0.426 nan 8.210 nan 0.000 0.424 51 G N -0.944 107.822 108.800 -0.057 0.000 3.126 51 G HA2 0.549 4.506 3.960 -0.005 0.000 0.224 51 G HA3 0.549 4.506 3.960 -0.005 0.000 0.224 51 G C 0.585 175.476 174.900 -0.015 0.000 1.142 51 G CA 0.347 45.430 45.100 -0.028 0.000 0.759 51 G HN 0.838 nan 8.290 nan 0.000 0.550 52 G N -0.770 107.997 108.800 -0.054 0.000 2.334 52 G HA2 0.194 4.151 3.960 -0.005 0.000 0.315 52 G HA3 0.194 4.151 3.960 -0.005 0.000 0.315 52 G C -1.189 173.655 174.900 -0.092 0.000 1.284 52 G CA -1.185 43.919 45.100 0.006 0.000 0.985 52 G HN 0.127 nan 8.290 nan 0.000 0.504 53 F N 0.746 120.698 119.950 0.004 0.000 2.379 53 F HA 0.784 5.311 4.527 -0.001 0.000 0.332 53 F C 1.217 177.021 175.800 0.007 0.000 1.096 53 F CA -0.120 57.883 58.000 0.006 0.000 1.105 53 F CB 1.487 40.491 39.000 0.008 0.000 1.189 53 F HN 0.631 nan 8.300 nan 0.000 0.515 54 I N -1.304 119.360 120.570 0.157 0.000 3.174 54 I HA 0.606 4.773 4.170 -0.005 0.000 0.313 54 I C -1.413 174.764 176.117 0.099 0.000 1.155 54 I CA -1.278 60.080 61.300 0.098 0.000 0.977 54 I CB 2.457 40.481 38.000 0.040 0.000 1.248 54 I HN 0.333 nan 8.210 nan 0.000 0.453 55 K N 2.500 122.943 120.400 0.071 0.000 2.185 55 K HA 0.679 4.996 4.320 -0.005 0.000 0.269 55 K C -0.829 175.794 176.600 0.038 0.000 0.987 55 K CA -0.712 55.618 56.287 0.070 0.000 0.865 55 K CB 2.193 34.737 32.500 0.072 0.000 1.090 55 K HN 0.590 nan 8.250 nan 0.000 0.450 56 V N -0.200 119.740 119.914 0.043 0.000 3.141 56 V HA 0.589 4.706 4.120 -0.005 0.000 0.312 56 V C -0.769 175.319 176.094 -0.010 0.000 1.157 56 V CA -1.343 60.957 62.300 -0.000 0.000 1.041 56 V CB 1.916 33.749 31.823 0.017 0.000 1.071 56 V HN 0.669 nan 8.190 nan 0.000 0.441 57 R N 1.534 121.967 120.500 -0.113 0.000 2.312 57 R HA 0.492 4.829 4.340 -0.005 0.000 0.311 57 R C -0.688 175.616 176.300 0.006 0.000 1.004 57 R CA -0.424 55.558 56.100 -0.196 0.000 0.902 57 R CB 1.737 31.600 30.300 -0.728 0.000 1.073 57 R HN 0.900 nan 8.270 nan 0.000 0.457 58 Q N 3.269 123.105 119.800 0.060 0.000 2.314 58 Q HA 0.236 4.572 4.340 -0.005 0.000 0.259 58 Q C -1.534 174.430 176.000 -0.059 0.000 0.951 58 Q CA -0.523 55.317 55.803 0.062 0.000 0.909 58 Q CB 0.828 29.613 28.738 0.078 0.000 1.236 58 Q HN 0.505 nan 8.270 nan 0.000 0.444 59 Y N 2.392 122.758 120.300 0.109 0.000 2.341 59 Y HA 0.334 4.881 4.550 -0.004 0.000 0.338 59 Y C -0.279 175.663 175.900 0.069 0.000 0.965 59 Y CA -0.847 57.315 58.100 0.104 0.000 1.108 59 Y CB 1.541 40.046 38.460 0.075 0.000 1.180 59 Y HN 0.596 nan 8.280 nan 0.000 0.458 60 D N 2.070 122.575 120.400 0.175 0.000 2.277 60 D HA 0.171 4.808 4.640 -0.005 0.000 0.250 60 D C -0.223 176.141 176.300 0.108 0.000 1.032 60 D CA -0.379 53.690 54.000 0.115 0.000 0.947 60 D CB 1.164 42.007 40.800 0.072 0.000 1.159 60 D HN 0.579 nan 8.370 nan 0.000 0.460 61 Q N -0.187 119.659 119.800 0.077 0.000 2.434 61 Q HA -0.177 4.160 4.340 -0.005 0.000 0.299 61 Q C -0.466 175.571 176.000 0.062 0.000 1.286 61 Q CA 0.326 56.166 55.803 0.061 0.000 0.872 61 Q CB -0.724 28.045 28.738 0.052 0.000 1.193 61 Q HN 0.360 nan 8.270 nan 0.000 0.466 62 I N 0.996 121.606 120.570 0.066 0.000 2.428 62 I HA 0.227 4.394 4.170 -0.005 0.000 0.289 62 I C 0.990 177.124 176.117 0.029 0.000 1.019 62 I CA -0.360 60.968 61.300 0.047 0.000 1.351 62 I CB 0.870 38.895 38.000 0.043 0.000 1.412 62 I HN 0.160 nan 8.210 nan 0.000 0.513 63 I N 7.116 127.697 120.570 0.018 0.000 2.416 63 I HA 0.333 4.500 4.170 -0.005 0.000 0.288 63 I C 0.077 176.199 176.117 0.008 0.000 1.051 63 I CA 0.025 61.334 61.300 0.014 0.000 1.375 63 I CB 0.930 38.936 38.000 0.011 0.000 1.407 63 I HN 0.435 nan 8.210 nan 0.000 0.516 64 I N 6.127 126.705 120.570 0.013 0.000 2.692 64 I HA 0.331 4.498 4.170 -0.005 0.000 0.293 64 I C -1.120 175.009 176.117 0.021 0.000 1.200 64 I CA -0.412 60.895 61.300 0.011 0.000 1.036 64 I CB 2.261 40.266 38.000 0.009 0.000 1.258 64 I HN 0.626 nan 8.210 nan 0.000 0.421 65 E N 7.756 127.968 120.200 0.021 0.000 2.151 65 E HA 0.457 4.804 4.350 -0.005 0.000 0.275 65 E C -1.506 175.118 176.600 0.041 0.000 0.936 65 E CA -0.763 55.658 56.400 0.034 0.000 0.777 65 E CB 1.354 31.068 29.700 0.023 0.000 1.108 65 E HN 0.448 nan 8.360 nan 0.000 0.401 66 I N 4.850 125.460 120.570 0.067 0.000 2.382 66 I HA 0.120 4.287 4.170 -0.005 0.000 0.285 66 I C 0.315 176.491 176.117 0.098 0.000 1.007 66 I CA -0.693 60.642 61.300 0.058 0.000 1.142 66 I CB 0.517 38.536 38.000 0.032 0.000 1.289 66 I HN 0.815 nan 8.210 nan 0.000 0.453 67 C N 5.628 124.972 119.300 0.073 0.000 4.165 67 C HA -0.206 4.251 4.460 -0.005 0.000 0.299 67 C C 1.674 176.765 174.990 0.168 0.000 1.445 67 C CA 1.193 60.267 59.018 0.094 0.000 2.029 67 C CB -2.168 25.613 27.740 0.070 0.000 1.288 67 C HN 1.347 nan 8.230 nan 0.000 0.752 68 G N -0.722 108.147 108.800 0.115 0.000 2.217 68 G HA2 -0.227 3.730 3.960 -0.005 0.000 0.246 68 G HA3 -0.227 3.730 3.960 -0.005 0.000 0.246 68 G C -0.271 174.628 174.900 -0.001 0.000 0.990 68 G CA 0.596 45.729 45.100 0.055 0.000 0.627 68 G HN 0.992 nan 8.290 nan 0.000 0.522 69 H N 1.358 120.430 119.070 0.003 0.000 2.604 69 H HA 0.575 5.128 4.556 -0.005 0.000 0.306 69 H C 0.468 175.798 175.328 0.003 0.000 1.075 69 H CA -0.089 55.961 56.048 0.003 0.000 1.357 69 H CB 0.927 30.692 29.762 0.004 0.000 1.426 69 H HN 0.213 nan 8.280 nan 0.000 0.470 70 K N 2.172 122.612 120.400 0.067 0.000 2.249 70 K HA 0.646 4.963 4.320 -0.005 0.000 0.280 70 K C -0.446 176.188 176.600 0.057 0.000 1.033 70 K CA -0.485 55.830 56.287 0.047 0.000 0.946 70 K CB 1.160 33.670 32.500 0.016 0.000 1.005 70 K HN 0.671 nan 8.250 nan 0.000 0.469 71 A N 3.500 126.348 122.820 0.046 0.000 2.515 71 A HA 0.744 5.061 4.320 -0.005 0.000 0.296 71 A C -1.041 176.562 177.584 0.031 0.000 1.094 71 A CA -0.821 51.240 52.037 0.040 0.000 0.718 71 A CB 1.079 20.103 19.000 0.040 0.000 1.307 71 A HN 0.682 nan 8.150 nan 0.000 0.408 72 I N 1.246 121.834 120.570 0.030 0.000 2.497 72 I HA 0.615 4.782 4.170 -0.005 0.000 0.284 72 I C 0.373 176.509 176.117 0.033 0.000 1.060 72 I CA -0.120 61.197 61.300 0.030 0.000 1.071 72 I CB 1.897 39.914 38.000 0.027 0.000 1.216 72 I HN 0.977 nan 8.210 nan 0.000 0.442 73 G N 3.325 112.147 108.800 0.038 0.000 2.494 73 G HA2 0.343 4.300 3.960 -0.005 0.000 0.308 73 G HA3 0.343 4.300 3.960 -0.005 0.000 0.308 73 G C -1.188 173.746 174.900 0.056 0.000 1.263 73 G CA -0.406 44.719 45.100 0.042 0.000 0.840 73 G HN 0.260 nan 8.290 nan 0.000 0.479 74 T N 0.432 115.021 114.554 0.057 0.000 2.851 74 T HA 0.503 4.850 4.350 -0.005 0.000 0.298 74 T C -0.278 174.467 174.700 0.075 0.000 0.977 74 T CA 0.133 62.279 62.100 0.075 0.000 1.126 74 T CB 1.159 70.066 68.868 0.065 0.000 0.916 74 T HN 0.529 nan 8.240 nan 0.000 0.529 75 V N 5.146 125.125 119.914 0.108 0.000 2.638 75 V HA 0.449 4.566 4.120 -0.005 0.000 0.306 75 V C -0.263 175.918 176.094 0.145 0.000 1.052 75 V CA -0.906 61.450 62.300 0.093 0.000 0.885 75 V CB 1.748 33.606 31.823 0.059 0.000 0.999 75 V HN 0.715 nan 8.190 nan 0.000 0.424 76 L N 4.685 125.966 121.223 0.098 0.000 2.322 76 L HA 0.748 5.085 4.340 -0.005 0.000 0.279 76 L C -0.696 176.218 176.870 0.073 0.000 1.036 76 L CA -0.887 54.016 54.840 0.104 0.000 0.807 76 L CB 1.916 44.012 42.059 0.061 0.000 1.226 76 L HN 0.330 nan 8.230 nan 0.000 0.433 77 V N 1.352 121.313 119.914 0.077 0.000 2.540 77 V HA 0.945 5.062 4.120 -0.005 0.000 0.302 77 V C 0.284 176.359 176.094 -0.033 0.000 1.035 77 V CA -0.245 62.061 62.300 0.011 0.000 0.873 77 V CB 1.379 33.206 31.823 0.007 0.000 0.992 77 V HN 1.024 nan 8.190 nan 0.000 0.428 78 G N 4.758 113.534 108.800 -0.039 0.000 2.340 78 G HA2 0.466 4.422 3.960 -0.005 0.000 0.299 78 G HA3 0.466 4.422 3.960 -0.005 0.000 0.299 78 G C -3.294 171.586 174.900 -0.034 0.000 1.291 78 G CA -0.618 44.455 45.100 -0.045 0.000 0.841 78 G HN 0.465 nan 8.290 nan 0.000 0.500 79 P HA 0.288 nan 4.420 nan 0.000 0.271 79 P C -0.466 176.822 177.300 -0.020 0.000 1.380 79 P CA 0.564 63.651 63.100 -0.022 0.000 0.992 79 P CB 0.721 32.411 31.700 -0.016 0.000 1.230 80 T N 3.746 118.287 114.554 -0.022 0.000 2.893 80 T HA 0.446 4.793 4.350 -0.005 0.000 0.291 80 T C -1.361 173.327 174.700 -0.021 0.000 1.028 80 T CA -2.147 59.940 62.100 -0.022 0.000 0.995 80 T CB 1.390 70.245 68.868 -0.022 0.000 1.051 80 T HN 0.104 nan 8.240 nan 0.000 0.470 81 P HA 0.048 nan 4.420 nan 0.000 0.218 81 P C 0.331 177.620 177.300 -0.018 0.000 1.149 81 P CA 0.916 64.005 63.100 -0.019 0.000 0.817 81 P CB -0.058 31.631 31.700 -0.020 0.000 0.785 82 V N -4.917 114.985 119.914 -0.019 0.000 3.258 82 V HA 0.483 4.600 4.120 -0.005 0.000 0.299 82 V C -1.087 174.996 176.094 -0.019 0.000 1.376 82 V CA -1.466 60.823 62.300 -0.018 0.000 1.063 82 V CB 1.411 33.224 31.823 -0.017 0.000 1.103 82 V HN -0.217 nan 8.190 nan 0.000 0.451 83 N N 1.635 120.324 118.700 -0.018 0.000 2.475 83 N HA 0.491 5.228 4.740 -0.005 0.000 0.267 83 N C -0.710 174.790 175.510 -0.016 0.000 1.169 83 N CA 0.236 53.275 53.050 -0.018 0.000 0.947 83 N CB 0.911 39.387 38.487 -0.017 0.000 1.061 83 N HN 0.707 nan 8.380 nan 0.000 0.466 84 I N 3.282 123.843 120.570 -0.016 0.000 2.362 84 I HA 0.264 4.431 4.170 -0.005 0.000 0.289 84 I C -0.091 176.019 176.117 -0.012 0.000 0.994 84 I CA -0.713 60.577 61.300 -0.016 0.000 1.158 84 I CB 1.409 39.398 38.000 -0.019 0.000 1.315 84 I HN 0.161 nan 8.210 nan 0.000 0.451 85 I N 6.055 126.617 120.570 -0.013 0.000 2.307 85 I HA 0.306 4.472 4.170 -0.005 0.000 0.287 85 I C 0.924 177.034 176.117 -0.012 0.000 1.054 85 I CA 0.050 61.344 61.300 -0.010 0.000 1.218 85 I CB 0.339 38.332 38.000 -0.012 0.000 1.398 85 I HN 0.600 nan 8.210 nan 0.000 0.475 86 G N 5.556 114.351 108.800 -0.008 0.000 2.543 86 G HA2 0.300 4.257 3.960 -0.005 0.000 0.290 86 G HA3 0.300 4.257 3.960 -0.005 0.000 0.290 86 G C 0.996 175.892 174.900 -0.006 0.000 1.310 86 G CA -0.476 44.619 45.100 -0.008 0.000 1.025 86 G HN 0.547 nan 8.290 nan 0.000 0.502 87 R N 0.188 120.684 120.500 -0.005 0.000 2.105 87 R HA -0.161 4.176 4.340 -0.005 0.000 0.239 87 R C 2.483 178.784 176.300 0.002 0.000 1.135 87 R CA 1.586 57.684 56.100 -0.003 0.000 0.967 87 R CB -0.286 30.013 30.300 -0.002 0.000 0.861 87 R HN 0.736 nan 8.270 nan 0.000 0.442 88 N N 1.292 119.996 118.700 0.006 0.000 2.192 88 N HA -0.208 4.529 4.740 -0.005 0.000 0.188 88 N C 1.574 177.090 175.510 0.011 0.000 1.013 88 N CA 1.579 54.636 53.050 0.012 0.000 0.863 88 N CB -0.297 38.200 38.487 0.018 0.000 0.990 88 N HN 0.310 nan 8.380 nan 0.000 0.430 89 L N -0.228 121.000 121.223 0.008 0.000 2.357 89 L HA 0.199 4.536 4.340 -0.005 0.000 0.211 89 L C 2.515 179.383 176.870 -0.003 0.000 1.075 89 L CA 0.012 54.857 54.840 0.007 0.000 0.830 89 L CB -0.193 41.871 42.059 0.009 0.000 0.996 89 L HN -0.007 nan 8.230 nan 0.000 0.467 90 L N 0.274 121.490 121.223 -0.010 0.000 2.042 90 L HA -0.210 4.127 4.340 -0.005 0.000 0.210 90 L C 2.858 179.716 176.870 -0.020 0.000 1.076 90 L CA 2.061 56.887 54.840 -0.023 0.000 0.749 90 L CB -1.000 41.046 42.059 -0.022 0.000 0.893 90 L HN 0.460 nan 8.230 nan 0.000 0.432 91 T N -3.583 110.965 114.554 -0.008 0.000 2.788 91 T HA -0.244 4.103 4.350 -0.005 0.000 0.268 91 T C 1.796 176.496 174.700 0.001 0.000 1.044 91 T CA 1.040 63.138 62.100 -0.004 0.000 1.139 91 T CB -0.288 68.581 68.868 0.002 0.000 0.867 91 T HN 0.347 nan 8.240 nan 0.000 0.454 92 Q N 0.862 120.666 119.800 0.006 0.000 2.124 92 Q HA 0.010 4.347 4.340 -0.005 0.000 0.202 92 Q C 2.255 178.269 176.000 0.023 0.000 0.977 92 Q CA 1.542 57.355 55.803 0.017 0.000 0.850 92 Q CB -0.389 28.362 28.738 0.022 0.000 0.901 92 Q HN 0.879 nan 8.270 nan 0.000 0.429 93 I N -4.044 116.528 120.570 0.002 0.000 3.810 93 I HA 0.339 4.506 4.170 -0.005 0.000 0.322 93 I C 0.780 176.870 176.117 -0.045 0.000 1.288 93 I CA 0.461 61.753 61.300 -0.013 0.000 1.143 93 I CB -0.135 37.801 38.000 -0.106 0.000 1.012 93 I HN 0.125 nan 8.210 nan 0.000 0.423 94 G N 1.485 110.273 108.800 -0.020 0.000 2.198 94 G HA2 -0.314 3.643 3.960 -0.005 0.000 0.257 94 G HA3 -0.314 3.643 3.960 -0.005 0.000 0.257 94 G C 0.202 175.080 174.900 -0.038 0.000 1.042 94 G CA 0.129 45.219 45.100 -0.018 0.000 0.791 94 G HN 0.621 nan 8.290 nan 0.000 0.502 95 C N 1.850 121.120 119.300 -0.050 0.000 2.514 95 C HA 0.824 5.280 4.460 -0.005 0.000 0.392 95 C C 1.157 176.132 174.990 -0.025 0.000 1.294 95 C CA 0.736 59.724 59.018 -0.049 0.000 1.957 95 C CB -0.288 27.417 27.740 -0.059 0.000 2.541 95 C HN 1.106 nan 8.230 nan 0.000 0.569 96 T N 4.621 119.165 114.554 -0.018 0.000 2.901 96 T HA 0.621 4.968 4.350 -0.005 0.000 0.293 96 T C -0.827 173.878 174.700 0.008 0.000 1.084 96 T CA -0.814 61.283 62.100 -0.005 0.000 1.008 96 T CB 0.979 69.841 68.868 -0.008 0.000 1.170 96 T HN 0.619 nan 8.240 nan 0.000 0.509 97 L N 1.660 122.901 121.223 0.029 0.000 2.325 97 L HA 0.626 4.963 4.340 -0.005 0.000 0.279 97 L C -0.528 176.392 176.870 0.084 0.000 1.054 97 L CA -0.862 54.021 54.840 0.072 0.000 0.804 97 L CB 1.270 43.397 42.059 0.114 0.000 1.200 97 L HN 0.772 nan 8.230 nan 0.000 0.436 98 N N 2.540 121.318 118.700 0.130 0.000 2.324 98 N HA 0.736 5.473 4.740 -0.005 0.000 0.285 98 N C -1.275 174.368 175.510 0.221 0.000 1.076 98 N CA -0.515 52.579 53.050 0.072 0.000 0.864 98 N CB 2.137 40.634 38.487 0.015 0.000 1.632 98 N HN 0.428 nan 8.380 nan 0.000 0.478 99 F N 0.000 119.941 119.950 -0.015 0.000 2.286 99 F HA 0.000 4.524 4.527 -0.006 0.000 0.279 99 F CA 0.000 57.992 58.000 -0.013 0.000 1.383 99 F CB 0.000 38.986 39.000 -0.023 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574