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 1i7a_1_C DATA FIRST_RESID 3 DATA SEQUENCE EQPIFTTRAH VFQIXXXXXX NWVPASKQAV TVSYFYDVTR NSYRIISVDG DATA SEQUENCE AKVIINSTIT PNMTFTKTSQ KFGQWADSRA NTVFGLGFSS ELQLTKFAEK DATA SEQUENCE FQEVREAAR 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.628 176.600 0.046 0.000 1.382 3 E CA 0.000 56.420 56.400 0.034 0.000 0.976 3 E CB 0.000 29.724 29.700 0.039 0.000 0.812 4 Q N 0.498 120.321 119.800 0.039 0.000 2.495 4 Q HA 0.583 4.914 4.340 -0.015 0.000 0.283 4 Q C -2.328 173.688 176.000 0.027 0.000 1.097 4 Q CA -1.799 54.024 55.803 0.034 0.000 0.836 4 Q CB 0.673 29.413 28.738 0.003 0.000 1.426 4 Q HN 0.417 nan 8.270 nan 0.000 0.459 5 P HA 0.178 nan 4.420 nan 0.000 0.273 5 P C 0.857 178.096 177.300 -0.101 0.000 1.250 5 P CA -0.503 62.479 63.100 -0.197 0.000 0.793 5 P CB 0.551 31.942 31.700 -0.517 0.000 1.011 6 I N -0.618 119.908 120.570 -0.074 0.000 2.264 6 I HA -0.119 4.042 4.170 -0.015 0.000 0.248 6 I C 0.968 177.112 176.117 0.044 0.000 1.111 6 I CA 1.869 63.173 61.300 0.007 0.000 1.382 6 I CB -1.090 36.946 38.000 0.061 0.000 1.060 6 I HN 0.299 nan 8.210 nan 0.000 0.418 7 F N -0.497 119.367 119.950 -0.144 0.000 2.688 7 F HA 0.490 5.007 4.527 -0.016 0.000 0.308 7 F C -1.163 174.636 175.800 -0.002 0.000 1.117 7 F CA -0.759 57.178 58.000 -0.104 0.000 0.976 7 F CB 1.635 40.490 39.000 -0.241 0.000 1.291 7 F HN -0.280 nan 8.300 nan 0.000 0.439 8 T N 3.052 116.982 114.554 -1.040 0.000 2.956 8 T HA 0.662 5.003 4.350 -0.015 0.000 0.312 8 T C -1.038 173.188 174.700 -0.791 0.000 1.151 8 T CA -0.703 60.992 62.100 -0.676 0.000 1.024 8 T CB 1.935 70.605 68.868 -0.331 0.000 1.140 8 T HN 0.817 nan 8.240 nan 0.000 0.473 9 T N 1.051 115.399 114.554 -0.343 0.000 2.731 9 T HA 0.670 5.011 4.350 -0.015 0.000 0.300 9 T C -1.679 173.006 174.700 -0.025 0.000 1.283 9 T CA -0.768 61.266 62.100 -0.110 0.000 1.005 9 T CB 1.539 70.523 68.868 0.194 0.000 1.420 9 T HN 0.514 nan 8.240 nan 0.000 0.503 10 R N 0.448 120.962 120.500 0.024 0.000 2.575 10 R HA 0.796 5.127 4.340 -0.015 0.000 0.293 10 R C -1.339 174.905 176.300 -0.094 0.000 0.983 10 R CA -0.650 55.419 56.100 -0.051 0.000 0.887 10 R CB 1.907 32.179 30.300 -0.047 0.000 1.184 10 R HN 0.803 nan 8.270 nan 0.000 0.445 11 A N 1.878 124.551 122.820 -0.244 0.000 2.599 11 A HA 0.486 4.797 4.320 -0.015 0.000 0.290 11 A C -1.748 175.601 177.584 -0.391 0.000 1.101 11 A CA -0.801 51.022 52.037 -0.357 0.000 0.674 11 A CB 1.099 19.626 19.000 -0.788 0.000 1.277 11 A HN 0.768 nan 8.150 nan 0.000 0.419 12 H N -0.548 118.358 119.070 -0.273 0.000 2.502 12 H HA 0.535 5.084 4.556 -0.012 0.000 0.327 12 H C -0.167 174.823 175.328 -0.563 0.000 1.099 12 H CA 0.046 55.883 56.048 -0.351 0.000 1.323 12 H CB 1.389 31.020 29.762 -0.218 0.000 1.450 12 H HN 0.411 nan 8.280 nan 0.000 0.502 13 V N 4.476 124.040 119.914 -0.583 0.000 2.532 13 V HA 0.399 4.510 4.120 -0.015 0.000 0.295 13 V C -0.408 175.217 176.094 -0.783 0.000 1.041 13 V CA -0.496 61.511 62.300 -0.489 0.000 0.926 13 V CB 0.697 32.377 31.823 -0.239 0.000 0.992 13 V HN 0.551 nan 8.190 nan 0.000 0.457 14 F N 1.056 121.029 119.950 0.037 0.000 2.706 14 F HA 0.806 5.328 4.527 -0.008 0.000 0.328 14 F C -0.071 175.937 175.800 0.346 0.000 1.123 14 F CA -0.756 57.344 58.000 0.167 0.000 0.978 14 F CB 1.994 41.053 39.000 0.097 0.000 1.404 14 F HN 0.576 nan 8.300 nan 0.000 0.497 15 Q N 0.066 120.305 119.800 0.733 0.000 2.721 15 Q HA 0.669 5.000 4.340 -0.015 0.000 0.282 15 Q C -2.091 174.016 176.000 0.179 0.000 0.932 15 Q CA -0.862 55.219 55.803 0.464 0.000 0.816 15 Q CB 2.265 31.062 28.738 0.099 0.000 1.506 15 Q HN 0.609 nan 8.270 nan 0.000 0.399 24 W N 0.216 121.516 121.300 -0.001 0.000 3.103 24 W HA -0.123 4.524 4.660 -0.022 0.000 0.449 24 W C -0.713 175.859 176.519 0.089 0.000 1.840 24 W CA -0.276 57.094 57.345 0.041 0.000 0.465 24 W CB -0.608 28.815 29.460 -0.062 0.000 2.860 24 W HN 0.279 nan 8.180 nan 0.000 0.428 25 V N 6.002 126.196 119.914 0.467 0.000 2.656 25 V HA 0.670 4.781 4.120 -0.015 0.000 0.307 25 V C -1.697 174.652 176.094 0.424 0.000 1.051 25 V CA -2.480 60.025 62.300 0.343 0.000 0.893 25 V CB 2.048 33.982 31.823 0.185 0.000 0.999 25 V HN 0.134 nan 8.190 nan 0.000 0.426 26 P HA 0.180 nan 4.420 nan 0.000 0.266 26 P C -0.163 177.154 177.300 0.028 0.000 1.195 26 P CA 0.170 63.365 63.100 0.159 0.000 0.768 26 P CB 1.607 33.391 31.700 0.139 0.000 0.838 27 A N 2.022 124.777 122.820 -0.108 0.000 2.456 27 A HA 0.250 4.561 4.320 -0.015 0.000 0.237 27 A C 0.720 178.253 177.584 -0.084 0.000 1.217 27 A CA 0.237 52.248 52.037 -0.044 0.000 0.962 27 A CB -0.055 18.954 19.000 0.015 0.000 1.079 27 A HN 0.613 nan 8.150 nan 0.000 0.536 28 S N -0.981 114.624 115.700 -0.159 0.000 2.513 28 S HA 0.504 4.965 4.470 -0.015 0.000 0.299 28 S C 0.247 174.797 174.600 -0.084 0.000 1.087 28 S CA -0.607 57.513 58.200 -0.133 0.000 1.012 28 S CB 1.824 64.903 63.200 -0.202 0.000 1.044 28 S HN 0.194 nan 8.310 nan 0.000 0.485 29 K N 0.698 121.065 120.400 -0.055 0.000 2.147 29 K HA -0.083 4.227 4.320 -0.015 0.000 0.205 29 K C 1.200 177.802 176.600 0.002 0.000 1.049 29 K CA 1.555 57.831 56.287 -0.018 0.000 0.936 29 K CB -0.116 32.373 32.500 -0.018 0.000 0.722 29 K HN 0.837 nan 8.250 nan 0.000 0.446 30 Q N -1.059 118.710 119.800 -0.051 0.000 2.781 30 Q HA 0.352 4.683 4.340 -0.015 0.000 0.364 30 Q C -1.537 174.204 176.000 -0.433 0.000 0.717 30 Q CA -0.713 55.052 55.803 -0.065 0.000 0.884 30 Q CB 0.595 29.311 28.738 -0.036 0.000 1.208 30 Q HN -0.065 nan 8.270 nan 0.000 0.502 31 A N 1.108 123.515 122.820 -0.689 0.000 2.450 31 A HA 0.537 4.847 4.320 -0.015 0.000 0.255 31 A C 0.382 177.743 177.584 -0.373 0.000 1.096 31 A CA 0.224 51.762 52.037 -0.832 0.000 0.778 31 A CB -0.246 18.415 19.000 -0.565 0.000 1.031 31 A HN 0.880 nan 8.150 nan 0.000 0.494 32 V N 0.160 119.885 119.914 -0.316 0.000 3.074 32 V HA 0.758 4.869 4.120 -0.015 0.000 0.314 32 V C 0.137 176.143 176.094 -0.147 0.000 1.117 32 V CA -0.760 61.429 62.300 -0.186 0.000 1.014 32 V CB 1.306 33.037 31.823 -0.154 0.000 1.057 32 V HN 0.730 nan 8.190 nan 0.000 0.438 33 T N 1.984 116.483 114.554 -0.090 0.000 2.901 33 T HA 0.546 4.887 4.350 -0.015 0.000 0.301 33 T C -0.272 174.404 174.700 -0.041 0.000 1.012 33 T CA 0.025 62.089 62.100 -0.060 0.000 1.135 33 T CB 0.939 69.790 68.868 -0.029 0.000 0.936 33 T HN 0.757 nan 8.240 nan 0.000 0.539 34 V N 3.310 123.209 119.914 -0.024 0.000 2.525 34 V HA 0.564 4.674 4.120 -0.015 0.000 0.299 34 V C -0.242 175.881 176.094 0.048 0.000 1.034 34 V CA -0.697 61.617 62.300 0.024 0.000 0.863 34 V CB 2.020 33.865 31.823 0.037 0.000 0.999 34 V HN 0.967 nan 8.190 nan 0.000 0.423 35 S N 2.729 118.438 115.700 0.016 0.000 2.632 35 S HA 0.782 5.243 4.470 -0.015 0.000 0.289 35 S C -1.555 172.931 174.600 -0.189 0.000 1.115 35 S CA -0.615 57.517 58.200 -0.112 0.000 0.889 35 S CB 1.793 64.782 63.200 -0.351 0.000 1.116 35 S HN 0.515 nan 8.310 nan 0.000 0.486 36 Y N 0.785 120.898 120.300 -0.311 0.000 2.331 36 Y HA 0.646 5.187 4.550 -0.016 0.000 0.338 36 Y C -0.638 175.037 175.900 -0.374 0.000 0.992 36 Y CA -0.446 57.539 58.100 -0.191 0.000 1.121 36 Y CB 0.767 39.173 38.460 -0.091 0.000 1.184 36 Y HN 0.489 nan 8.280 nan 0.000 0.469 37 F N 1.508 121.585 119.950 0.210 0.000 2.588 37 F HA 0.320 4.838 4.527 -0.015 0.000 0.314 37 F C -1.006 174.856 175.800 0.104 0.000 1.069 37 F CA -1.483 56.602 58.000 0.141 0.000 0.931 37 F CB 1.269 40.302 39.000 0.055 0.000 1.260 37 F HN 0.300 nan 8.300 nan 0.000 0.465 38 Y N 2.591 122.951 120.300 0.100 0.000 2.425 38 Y HA 0.204 4.745 4.550 -0.016 0.000 0.347 38 Y C 0.248 176.082 175.900 -0.110 0.000 0.976 38 Y CA -0.920 57.039 58.100 -0.235 0.000 1.190 38 Y CB 0.294 38.561 38.460 -0.321 0.000 1.136 38 Y HN 0.463 nan 8.280 nan 0.000 0.517 39 D N 6.680 126.781 120.400 -0.500 0.000 2.545 39 D HA -0.017 4.614 4.640 -0.015 0.000 0.227 39 D C 1.543 177.555 176.300 -0.479 0.000 1.150 39 D CA 0.248 54.037 54.000 -0.351 0.000 1.046 39 D CB 0.236 40.899 40.800 -0.229 0.000 1.098 39 D HN 0.656 nan 8.370 nan 0.000 0.502 40 V N 2.287 121.988 119.914 -0.355 0.000 2.313 40 V HA -0.349 3.762 4.120 -0.015 0.000 0.253 40 V C 2.240 178.240 176.094 -0.156 0.000 1.070 40 V CA 2.665 64.841 62.300 -0.208 0.000 1.057 40 V CB -1.848 29.966 31.823 -0.015 0.000 0.653 40 V HN 0.574 nan 8.190 nan 0.000 0.450 41 T N -0.204 114.272 114.554 -0.130 0.000 2.701 41 T HA -0.204 4.137 4.350 -0.015 0.000 0.263 41 T C 1.992 176.633 174.700 -0.097 0.000 1.040 41 T CA 1.746 63.793 62.100 -0.089 0.000 1.147 41 T CB -0.577 68.249 68.868 -0.070 0.000 0.865 41 T HN 0.593 nan 8.240 nan 0.000 0.426 42 R N 1.532 121.954 120.500 -0.130 0.000 2.310 42 R HA 0.214 4.545 4.340 -0.015 0.000 0.202 42 R C -0.072 176.141 176.300 -0.145 0.000 0.933 42 R CA 0.150 56.184 56.100 -0.110 0.000 1.054 42 R CB -0.201 30.044 30.300 -0.091 0.000 0.985 42 R HN 0.448 nan 8.270 nan 0.000 0.489 43 N N 1.475 120.030 118.700 -0.241 0.000 2.648 43 N HA -0.157 4.574 4.740 -0.015 0.000 0.265 43 N C -0.977 174.363 175.510 -0.282 0.000 1.100 43 N CA 1.464 54.349 53.050 -0.275 0.000 0.715 43 N CB -1.118 37.326 38.487 -0.073 0.000 0.881 43 N HN 0.470 nan 8.380 nan 0.000 0.548 44 S N -1.570 113.809 115.700 -0.536 0.000 2.656 44 S HA 0.599 5.060 4.470 -0.015 0.000 0.265 44 S C -1.445 172.914 174.600 -0.401 0.000 1.132 44 S CA -1.038 57.004 58.200 -0.263 0.000 0.819 44 S CB 1.429 64.589 63.200 -0.066 0.000 1.119 44 S HN 0.127 nan 8.310 nan 0.000 0.476 45 Y N 0.587 120.856 120.300 -0.053 0.000 2.342 45 Y HA 0.771 5.312 4.550 -0.015 0.000 0.334 45 Y C 0.669 176.557 175.900 -0.019 0.000 1.067 45 Y CA -0.522 57.591 58.100 0.021 0.000 1.128 45 Y CB 1.494 40.001 38.460 0.079 0.000 1.200 45 Y HN 0.748 nan 8.280 nan 0.000 0.464 46 R N 3.309 123.896 120.500 0.145 0.000 2.628 46 R HA 0.592 4.923 4.340 -0.015 0.000 0.288 46 R C -1.596 174.721 176.300 0.028 0.000 0.980 46 R CA -0.675 55.465 56.100 0.066 0.000 0.891 46 R CB 1.226 31.560 30.300 0.058 0.000 1.188 46 R HN 0.777 nan 8.270 nan 0.000 0.450 47 I N 5.989 126.498 120.570 -0.101 0.000 2.325 47 I HA 0.273 4.434 4.170 -0.015 0.000 0.291 47 I C -0.138 175.977 176.117 -0.003 0.000 1.019 47 I CA -0.225 60.959 61.300 -0.195 0.000 1.302 47 I CB 0.984 38.804 38.000 -0.301 0.000 1.401 47 I HN 0.434 nan 8.210 nan 0.000 0.485 48 I N 5.372 125.997 120.570 0.093 0.000 2.465 48 I HA 0.363 4.524 4.170 -0.015 0.000 0.291 48 I C -0.248 175.931 176.117 0.104 0.000 1.014 48 I CA -0.336 61.037 61.300 0.123 0.000 1.093 48 I CB 2.129 40.252 38.000 0.205 0.000 1.267 48 I HN 0.451 nan 8.210 nan 0.000 0.431 49 S N 5.666 121.386 115.700 0.034 0.000 2.575 49 S HA 0.755 5.215 4.470 -0.015 0.000 0.278 49 S C -0.992 173.604 174.600 -0.006 0.000 1.139 49 S CA -0.550 57.656 58.200 0.009 0.000 0.954 49 S CB 1.509 64.686 63.200 -0.038 0.000 1.054 49 S HN 0.485 nan 8.310 nan 0.000 0.483 50 V N 1.221 121.132 119.914 -0.005 0.000 3.001 50 V HA 0.911 5.022 4.120 -0.015 0.000 0.314 50 V C -1.384 174.693 176.094 -0.028 0.000 1.099 50 V CA -0.765 61.527 62.300 -0.013 0.000 0.989 50 V CB 2.099 33.917 31.823 -0.008 0.000 1.040 50 V HN 0.827 nan 8.190 nan 0.000 0.434 51 D N 1.130 121.514 120.400 -0.027 0.000 2.375 51 D HA 0.594 5.225 4.640 -0.015 0.000 0.241 51 D C 0.446 176.731 176.300 -0.024 0.000 1.361 51 D CA 1.158 55.136 54.000 -0.036 0.000 0.995 51 D CB 1.209 41.980 40.800 -0.049 0.000 1.312 51 D HN 1.510 nan 8.370 nan 0.000 0.576 52 G N 3.245 112.032 108.800 -0.022 0.000 2.543 52 G HA2 -0.212 3.739 3.960 -0.015 0.000 0.286 52 G HA3 -0.212 3.739 3.960 -0.015 0.000 0.286 52 G C 0.936 175.828 174.900 -0.012 0.000 1.153 52 G CA 0.531 45.622 45.100 -0.016 0.000 0.968 52 G HN 1.238 nan 8.290 nan 0.000 0.544 53 A N 0.382 123.196 122.820 -0.009 0.000 2.345 53 A HA 0.564 4.875 4.320 -0.015 0.000 0.225 53 A C 0.913 178.494 177.584 -0.005 0.000 1.243 53 A CA 1.415 53.448 52.037 -0.007 0.000 0.875 53 A CB -0.052 18.945 19.000 -0.005 0.000 0.929 53 A HN 0.546 nan 8.150 nan 0.000 0.502 54 K N -1.033 119.364 120.400 -0.005 0.000 2.340 54 K HA 0.577 4.888 4.320 -0.015 0.000 0.244 54 K C -1.393 175.207 176.600 -0.000 0.000 0.973 54 K CA -0.705 55.583 56.287 0.000 0.000 0.828 54 K CB 2.724 35.227 32.500 0.004 0.000 1.226 54 K HN -0.044 nan 8.250 nan 0.000 0.437 55 V N 4.859 124.778 119.914 0.008 0.000 2.334 55 V HA 0.235 4.345 4.120 -0.015 0.000 0.281 55 V C 0.569 176.680 176.094 0.029 0.000 1.016 55 V CA -0.441 61.865 62.300 0.010 0.000 0.832 55 V CB 0.493 32.322 31.823 0.010 0.000 0.999 55 V HN 0.812 nan 8.190 nan 0.000 0.439 56 I N 4.671 125.253 120.570 0.020 0.000 3.228 56 I HA 0.424 4.585 4.170 -0.015 0.000 0.279 56 I C 0.268 176.422 176.117 0.062 0.000 1.221 56 I CA 0.703 62.033 61.300 0.050 0.000 1.458 56 I CB 0.260 38.270 38.000 0.017 0.000 1.105 56 I HN 0.367 nan 8.210 nan 0.000 0.445 57 I N 1.588 122.132 120.570 -0.044 0.000 2.499 57 I HA 0.328 4.489 4.170 -0.015 0.000 0.288 57 I C -0.968 175.103 176.117 -0.078 0.000 1.048 57 I CA -0.354 60.812 61.300 -0.224 0.000 1.062 57 I CB 2.020 39.797 38.000 -0.373 0.000 1.238 57 I HN 0.102 nan 8.210 nan 0.000 0.426 58 N N 3.602 122.290 118.700 -0.019 0.000 2.732 58 N HA 0.137 4.868 4.740 -0.015 0.000 0.235 58 N C -1.354 174.221 175.510 0.108 0.000 1.466 58 N CA -0.044 53.035 53.050 0.048 0.000 0.751 58 N CB 0.884 39.407 38.487 0.060 0.000 1.317 58 N HN 0.528 nan 8.380 nan 0.000 0.525 59 S N 0.665 116.433 115.700 0.113 0.000 2.454 59 S HA 0.410 4.871 4.470 -0.015 0.000 0.306 59 S C -0.214 174.480 174.600 0.156 0.000 1.100 59 S CA -0.151 58.192 58.200 0.238 0.000 1.087 59 S CB 1.310 64.791 63.200 0.469 0.000 1.019 59 S HN 0.223 nan 8.310 nan 0.000 0.480 60 T N 5.802 120.453 114.554 0.162 0.000 2.780 60 T HA 0.365 4.706 4.350 -0.015 0.000 0.294 60 T C -0.063 174.681 174.700 0.074 0.000 0.949 60 T CA -0.405 61.750 62.100 0.091 0.000 1.074 60 T CB 0.129 69.046 68.868 0.082 0.000 0.910 60 T HN 0.500 nan 8.240 nan 0.000 0.501 61 I N 5.351 125.906 120.570 -0.025 0.000 2.281 61 I HA 0.193 4.354 4.170 -0.015 0.000 0.293 61 I C 1.252 177.345 176.117 -0.041 0.000 1.085 61 I CA -0.509 60.706 61.300 -0.142 0.000 1.257 61 I CB -0.440 37.312 38.000 -0.413 0.000 1.430 61 I HN 0.650 nan 8.210 nan 0.000 0.489 62 T N 3.785 118.360 114.554 0.036 0.000 2.928 62 T HA 0.424 4.765 4.350 -0.015 0.000 0.284 62 T C -1.821 172.923 174.700 0.073 0.000 1.008 62 T CA -1.902 60.236 62.100 0.063 0.000 1.057 62 T CB 1.936 70.860 68.868 0.093 0.000 1.018 62 T HN 0.189 nan 8.240 nan 0.000 0.493 63 P HA -0.151 nan 4.420 nan 0.000 0.217 63 P C 1.107 178.469 177.300 0.103 0.000 1.151 63 P CA 1.329 64.470 63.100 0.068 0.000 0.849 63 P CB -0.222 31.508 31.700 0.051 0.000 0.787 64 N N -2.307 116.459 118.700 0.109 0.000 2.449 64 N HA 0.031 4.761 4.740 -0.015 0.000 0.191 64 N C 0.400 176.009 175.510 0.166 0.000 1.161 64 N CA -0.041 53.080 53.050 0.119 0.000 0.863 64 N CB -0.298 38.248 38.487 0.099 0.000 0.980 64 N HN 0.175 nan 8.380 nan 0.000 0.458 65 M N 1.579 121.312 119.600 0.222 0.000 2.314 65 M HA 0.184 4.654 4.480 -0.015 0.000 0.342 65 M C -0.125 176.398 176.300 0.370 0.000 1.171 65 M CA -0.344 55.152 55.300 0.327 0.000 1.098 65 M CB 1.765 34.612 32.600 0.413 0.000 1.559 65 M HN 0.102 nan 8.290 nan 0.000 0.459 66 T N -0.494 114.248 114.554 0.314 0.000 2.893 66 T HA 0.596 4.937 4.350 -0.015 0.000 0.293 66 T C -1.182 173.544 174.700 0.043 0.000 1.027 66 T CA -0.720 61.483 62.100 0.171 0.000 0.988 66 T CB 1.416 70.356 68.868 0.120 0.000 1.043 66 T HN 0.444 nan 8.240 nan 0.000 0.461 67 F N 2.313 122.002 119.950 -0.435 0.000 2.415 67 F HA 0.627 5.146 4.527 -0.013 0.000 0.348 67 F C -0.299 175.432 175.800 -0.115 0.000 1.119 67 F CA -0.239 57.484 58.000 -0.462 0.000 1.069 67 F CB 1.549 39.884 39.000 -1.109 0.000 1.124 67 F HN 0.747 nan 8.300 nan 0.000 0.472 68 T N 5.490 119.704 114.554 -0.566 0.000 2.824 68 T HA 0.358 4.699 4.350 -0.015 0.000 0.282 68 T C -0.865 173.603 174.700 -0.386 0.000 0.993 68 T CA -0.916 60.998 62.100 -0.310 0.000 0.967 68 T CB 1.256 70.061 68.868 -0.104 0.000 0.960 68 T HN 0.304 nan 8.240 nan 0.000 0.441 69 K N 2.318 122.632 120.400 -0.143 0.000 2.284 69 K HA 0.325 4.636 4.320 -0.015 0.000 0.287 69 K C 1.277 177.906 176.600 0.048 0.000 1.081 69 K CA -0.418 55.862 56.287 -0.012 0.000 0.910 69 K CB 0.245 32.793 32.500 0.080 0.000 1.088 69 K HN 0.651 nan 8.250 nan 0.000 0.478 70 T N -1.795 112.833 114.554 0.123 0.000 3.107 70 T HA 0.194 4.535 4.350 -0.015 0.000 0.249 70 T C 0.424 175.167 174.700 0.071 0.000 1.096 70 T CA -0.316 61.846 62.100 0.104 0.000 1.012 70 T CB 0.042 68.991 68.868 0.134 0.000 0.977 70 T HN 0.275 nan 8.240 nan 0.000 0.527 71 S N 0.374 116.147 115.700 0.121 0.000 2.636 71 S HA 0.249 4.710 4.470 -0.015 0.000 0.268 71 S C 0.661 175.329 174.600 0.114 0.000 1.159 71 S CA -0.792 57.461 58.200 0.088 0.000 0.815 71 S CB 1.751 64.995 63.200 0.073 0.000 1.130 71 S HN 0.393 nan 8.310 nan 0.000 0.471 72 Q N 0.841 120.694 119.800 0.087 0.000 2.167 72 Q HA 0.102 4.433 4.340 -0.015 0.000 0.202 72 Q C 0.506 176.578 176.000 0.121 0.000 0.970 72 Q CA 1.438 57.291 55.803 0.084 0.000 0.855 72 Q CB -0.198 28.576 28.738 0.059 0.000 0.911 72 Q HN 0.441 nan 8.270 nan 0.000 0.438 73 K N -0.568 119.936 120.400 0.173 0.000 2.646 73 K HA 0.258 4.569 4.320 -0.015 0.000 0.206 73 K C -1.445 175.391 176.600 0.395 0.000 1.069 73 K CA -0.369 56.073 56.287 0.259 0.000 1.067 73 K CB 0.754 33.388 32.500 0.225 0.000 0.807 73 K HN 0.055 nan 8.250 nan 0.000 0.482 74 F N 0.036 120.084 119.950 0.164 0.000 2.557 74 F HA 0.572 5.097 4.527 -0.005 0.000 0.316 74 F C -0.420 175.442 175.800 0.103 0.000 1.141 74 F CA -0.634 57.431 58.000 0.108 0.000 0.922 74 F CB 1.771 40.715 39.000 -0.094 0.000 1.194 74 F HN -0.026 nan 8.300 nan 0.000 0.443 75 G N 4.296 113.021 108.800 -0.124 0.000 2.605 75 G HA2 0.655 4.606 3.960 -0.015 0.000 0.296 75 G HA3 0.655 4.606 3.960 -0.015 0.000 0.296 75 G C -2.140 172.552 174.900 -0.346 0.000 1.304 75 G CA -0.788 44.205 45.100 -0.178 0.000 0.941 75 G HN 0.783 nan 8.290 nan 0.000 0.475 76 Q N -1.343 118.164 119.800 -0.488 0.000 2.534 76 Q HA 0.703 5.034 4.340 -0.015 0.000 0.290 76 Q C -1.796 174.316 176.000 0.186 0.000 0.991 76 Q CA -1.248 54.579 55.803 0.041 0.000 0.783 76 Q CB 2.377 31.304 28.738 0.316 0.000 1.470 76 Q HN 1.002 nan 8.270 nan 0.000 0.406 77 W N -0.262 121.179 121.300 0.235 0.000 3.363 77 W HA 0.831 5.482 4.660 -0.016 0.000 0.306 77 W C -2.141 174.571 176.519 0.322 0.000 1.253 77 W CA -0.811 56.698 57.345 0.273 0.000 1.195 77 W CB 0.931 30.670 29.460 0.466 0.000 1.366 77 W HN 0.846 nan 8.180 nan 0.000 0.551 78 A N 2.541 125.581 122.820 0.366 0.000 2.305 78 A HA 0.540 4.851 4.320 -0.015 0.000 0.322 78 A C -1.374 176.401 177.584 0.318 0.000 1.187 78 A CA -0.361 51.780 52.037 0.174 0.000 0.825 78 A CB 1.107 20.177 19.000 0.118 0.000 1.164 78 A HN 0.609 nan 8.150 nan 0.000 0.498 79 D N 1.609 122.119 120.400 0.184 0.000 2.440 79 D HA 0.453 5.084 4.640 -0.015 0.000 0.239 79 D C 0.805 177.188 176.300 0.138 0.000 1.084 79 D CA -0.105 54.066 54.000 0.285 0.000 0.843 79 D CB 1.368 42.428 40.800 0.433 0.000 1.097 79 D HN 0.240 nan 8.370 nan 0.000 0.531 80 S N 3.018 118.804 115.700 0.144 0.000 2.357 80 S HA -0.085 4.375 4.470 -0.015 0.000 0.221 80 S C 1.804 176.452 174.600 0.079 0.000 1.031 80 S CA 0.574 58.827 58.200 0.088 0.000 0.982 80 S CB -0.017 63.237 63.200 0.090 0.000 0.853 80 S HN 0.520 nan 8.310 nan 0.000 0.458 81 R N 1.057 121.622 120.500 0.108 0.000 2.159 81 R HA -0.020 4.311 4.340 -0.015 0.000 0.237 81 R C 1.927 178.281 176.300 0.090 0.000 1.131 81 R CA 1.243 57.401 56.100 0.096 0.000 0.982 81 R CB -0.250 30.118 30.300 0.113 0.000 0.868 81 R HN 0.426 nan 8.270 nan 0.000 0.453 82 A N 0.219 123.101 122.820 0.103 0.000 2.343 82 A HA 0.038 4.349 4.320 -0.015 0.000 0.223 82 A C 0.440 178.023 177.584 -0.001 0.000 1.214 82 A CA -0.017 52.068 52.037 0.080 0.000 0.900 82 A CB 0.151 19.248 19.000 0.162 0.000 0.942 82 A HN 0.417 nan 8.150 nan 0.000 0.507 83 N N -0.552 118.142 118.700 -0.010 0.000 2.696 83 N HA -0.153 4.578 4.740 -0.015 0.000 0.256 83 N C -0.381 175.055 175.510 -0.122 0.000 1.031 83 N CA 1.321 54.342 53.050 -0.048 0.000 0.730 83 N CB -1.458 37.011 38.487 -0.031 0.000 0.894 83 N HN 0.531 nan 8.380 nan 0.000 0.544 84 T N -1.267 113.167 114.554 -0.201 0.000 2.827 84 T HA 0.521 4.862 4.350 -0.015 0.000 0.328 84 T C -1.482 172.927 174.700 -0.485 0.000 1.598 84 T CA -0.233 61.652 62.100 -0.359 0.000 1.043 84 T CB 1.054 69.631 68.868 -0.485 0.000 1.447 84 T HN 0.040 nan 8.240 nan 0.000 0.491 85 V N 3.675 123.300 119.914 -0.482 0.000 2.435 85 V HA 0.627 4.737 4.120 -0.015 0.000 0.290 85 V C -0.823 175.018 176.094 -0.422 0.000 1.030 85 V CA -0.617 61.446 62.300 -0.395 0.000 0.881 85 V CB 1.046 32.697 31.823 -0.287 0.000 0.983 85 V HN 0.753 nan 8.190 nan 0.000 0.445 86 F N 2.544 122.305 119.950 -0.315 0.000 2.420 86 F HA 0.742 5.260 4.527 -0.016 0.000 0.342 86 F C 0.831 176.543 175.800 -0.147 0.000 1.113 86 F CA -0.557 57.205 58.000 -0.396 0.000 1.059 86 F CB 1.830 40.100 39.000 -1.218 0.000 1.128 86 F HN 0.545 nan 8.300 nan 0.000 0.475 87 G N 3.911 112.840 108.800 0.216 0.000 2.452 87 G HA2 0.716 4.667 3.960 -0.015 0.000 0.324 87 G HA3 0.716 4.667 3.960 -0.015 0.000 0.324 87 G C -1.640 173.038 174.900 -0.370 0.000 1.214 87 G CA -0.684 44.233 45.100 -0.306 0.000 0.947 87 G HN 0.548 nan 8.290 nan 0.000 0.478 88 L N 1.634 122.441 121.223 -0.694 0.000 2.381 88 L HA 0.617 4.948 4.340 -0.015 0.000 0.274 88 L C 0.434 176.880 176.870 -0.708 0.000 0.988 88 L CA -0.954 53.542 54.840 -0.573 0.000 0.824 88 L CB 2.533 44.259 42.059 -0.555 0.000 1.263 88 L HN 0.644 nan 8.230 nan 0.000 0.410 89 G N 2.663 111.287 108.800 -0.293 0.000 2.547 89 G HA2 0.559 4.510 3.960 -0.015 0.000 0.327 89 G HA3 0.559 4.510 3.960 -0.015 0.000 0.327 89 G C -0.668 174.198 174.900 -0.057 0.000 1.118 89 G CA -0.206 44.909 45.100 0.024 0.000 1.022 89 G HN 0.224 nan 8.290 nan 0.000 0.464 90 F N 1.168 121.176 119.950 0.097 0.000 2.368 90 F HA 0.309 4.826 4.527 -0.018 0.000 0.308 90 F C 1.791 177.665 175.800 0.123 0.000 1.198 90 F CA -0.242 57.817 58.000 0.099 0.000 1.130 90 F CB 1.466 40.513 39.000 0.080 0.000 1.300 90 F HN 0.442 nan 8.300 nan 0.000 0.537 91 S N -1.564 114.325 115.700 0.315 0.000 2.540 91 S HA 0.288 4.748 4.470 -0.015 0.000 0.218 91 S C -0.053 174.653 174.600 0.176 0.000 0.977 91 S CA 0.255 58.580 58.200 0.208 0.000 0.918 91 S CB -0.505 62.794 63.200 0.166 0.000 0.806 91 S HN 0.665 nan 8.310 nan 0.000 0.496 92 S N -0.020 115.803 115.700 0.206 0.000 2.556 92 S HA 0.372 4.832 4.470 -0.015 0.000 0.280 92 S C -0.059 174.599 174.600 0.097 0.000 1.141 92 S CA -0.776 57.502 58.200 0.130 0.000 0.883 92 S CB 0.996 64.256 63.200 0.101 0.000 1.103 92 S HN 0.097 nan 8.310 nan 0.000 0.453 93 E N 0.777 121.013 120.200 0.060 0.000 2.153 93 E HA -0.127 4.214 4.350 -0.015 0.000 0.194 93 E C 1.682 178.260 176.600 -0.038 0.000 0.988 93 E CA 1.184 57.593 56.400 0.015 0.000 0.811 93 E CB -0.223 29.493 29.700 0.027 0.000 0.746 93 E HN 0.551 nan 8.360 nan 0.000 0.466 94 L N 1.627 122.845 121.223 -0.008 0.000 2.012 94 L HA -0.265 4.066 4.340 -0.015 0.000 0.210 94 L C 2.114 178.960 176.870 -0.041 0.000 1.073 94 L CA 1.882 56.714 54.840 -0.013 0.000 0.748 94 L CB -0.493 41.578 42.059 0.020 0.000 0.891 94 L HN 0.075 nan 8.230 nan 0.000 0.431 95 Q N -0.756 119.023 119.800 -0.034 0.000 2.061 95 Q HA -0.260 4.071 4.340 -0.015 0.000 0.204 95 Q C 2.372 178.108 176.000 -0.439 0.000 0.984 95 Q CA 2.136 57.912 55.803 -0.044 0.000 0.846 95 Q CB -0.456 28.369 28.738 0.146 0.000 0.902 95 Q HN 0.627 nan 8.270 nan 0.000 0.421 96 L N 0.333 121.056 121.223 -0.833 0.000 2.017 96 L HA -0.203 4.128 4.340 -0.015 0.000 0.208 96 L C 2.169 178.851 176.870 -0.313 0.000 1.073 96 L CA 1.508 55.735 54.840 -1.022 0.000 0.745 96 L CB -0.381 41.342 42.059 -0.559 0.000 0.894 96 L HN 0.210 nan 8.230 nan 0.000 0.432 97 T N -0.099 114.352 114.554 -0.173 0.000 2.746 97 T HA -0.162 4.179 4.350 -0.015 0.000 0.267 97 T C 1.900 176.518 174.700 -0.137 0.000 1.039 97 T CA 1.304 63.350 62.100 -0.090 0.000 1.142 97 T CB -0.102 68.729 68.868 -0.062 0.000 0.866 97 T HN 0.248 nan 8.240 nan 0.000 0.444 98 K N 0.750 121.060 120.400 -0.150 0.000 2.057 98 K HA -0.019 4.292 4.320 -0.015 0.000 0.207 98 K C 1.983 178.278 176.600 -0.510 0.000 1.049 98 K CA 1.085 57.212 56.287 -0.267 0.000 0.931 98 K CB -0.819 31.634 32.500 -0.079 0.000 0.714 98 K HN 0.391 nan 8.250 nan 0.000 0.440 99 F N 1.656 121.366 119.950 -0.399 0.000 2.134 99 F HA -0.183 4.336 4.527 -0.014 0.000 0.299 99 F C 2.166 177.741 175.800 -0.375 0.000 1.097 99 F CA 1.498 59.325 58.000 -0.287 0.000 1.264 99 F CB -0.155 38.848 39.000 0.005 0.000 1.001 99 F HN 0.019 nan 8.300 nan 0.000 0.479 100 A N -0.417 122.285 122.820 -0.196 0.000 2.014 100 A HA -0.115 4.196 4.320 -0.015 0.000 0.218 100 A C 2.081 179.551 177.584 -0.189 0.000 1.163 100 A CA 1.501 53.420 52.037 -0.196 0.000 0.652 100 A CB -0.684 18.369 19.000 0.088 0.000 0.808 100 A HN 0.517 nan 8.150 nan 0.000 0.449 101 E N -0.368 119.676 120.200 -0.259 0.000 2.072 101 E HA -0.135 4.206 4.350 -0.015 0.000 0.191 101 E C 1.881 178.257 176.600 -0.373 0.000 0.985 101 E CA 0.853 57.095 56.400 -0.264 0.000 0.801 101 E CB -0.024 29.514 29.700 -0.270 0.000 0.750 101 E HN 0.250 nan 8.360 nan 0.000 0.452 102 K N 0.279 120.313 120.400 -0.611 0.000 2.097 102 K HA -0.112 4.199 4.320 -0.015 0.000 0.205 102 K C 1.908 178.095 176.600 -0.689 0.000 1.050 102 K CA 0.699 56.493 56.287 -0.821 0.000 0.938 102 K CB -0.371 31.303 32.500 -1.376 0.000 0.718 102 K HN 0.097 nan 8.250 nan 0.000 0.442 103 F N 2.294 121.844 119.950 -0.668 0.000 2.102 103 F HA -0.259 4.260 4.527 -0.013 0.000 0.298 103 F C 2.694 178.318 175.800 -0.293 0.000 1.105 103 F CA 1.926 59.665 58.000 -0.436 0.000 1.239 103 F CB -0.398 38.306 39.000 -0.492 0.000 0.991 103 F HN 0.085 nan 8.300 nan 0.000 0.474 104 Q N 0.791 120.625 119.800 0.057 0.000 2.020 104 Q HA -0.266 4.065 4.340 -0.015 0.000 0.202 104 Q C 2.247 178.187 176.000 -0.100 0.000 0.982 104 Q CA 2.400 58.217 55.803 0.022 0.000 0.838 104 Q CB -0.665 28.061 28.738 -0.021 0.000 0.899 104 Q HN 0.619 nan 8.270 nan 0.000 0.423 105 E N -1.062 119.016 120.200 -0.203 0.000 2.077 105 E HA -0.156 4.185 4.350 -0.015 0.000 0.193 105 E C 1.806 178.219 176.600 -0.313 0.000 0.989 105 E CA 1.524 57.777 56.400 -0.245 0.000 0.800 105 E CB -0.049 29.475 29.700 -0.295 0.000 0.746 105 E HN 0.296 nan 8.360 nan 0.000 0.452 106 V N 1.073 120.729 119.914 -0.431 0.000 2.626 106 V HA -0.195 3.916 4.120 -0.015 0.000 0.252 106 V C 2.555 178.415 176.094 -0.390 0.000 1.067 106 V CA 1.970 63.926 62.300 -0.574 0.000 1.081 106 V CB -0.582 30.863 31.823 -0.629 0.000 0.686 106 V HN 0.283 nan 8.190 nan 0.000 0.468 107 R N 0.374 120.723 120.500 -0.252 0.000 2.062 107 R HA -0.096 4.235 4.340 -0.015 0.000 0.226 107 R C 2.052 178.309 176.300 -0.072 0.000 1.125 107 R CA 1.320 57.348 56.100 -0.121 0.000 0.966 107 R CB -0.155 30.148 30.300 0.005 0.000 0.861 107 R HN 0.510 nan 8.270 nan 0.000 0.433 108 E N -0.210 119.946 120.200 -0.074 0.000 2.405 108 E HA -0.036 4.305 4.350 -0.015 0.000 0.194 108 E C -0.738 175.824 176.600 -0.064 0.000 1.149 108 E CA 0.118 56.487 56.400 -0.051 0.000 0.933 108 E CB 0.206 29.876 29.700 -0.050 0.000 1.028 108 E HN 0.422 nan 8.360 nan 0.000 0.487 109 A N -0.034 122.736 122.820 -0.083 0.000 2.663 109 A HA 0.572 4.882 4.320 -0.015 0.000 0.273 109 A C 0.455 178.043 177.584 0.007 0.000 0.932 109 A CA 0.193 52.194 52.037 -0.060 0.000 1.055 109 A CB 0.712 19.632 19.000 -0.132 0.000 1.206 109 A HN 0.190 nan 8.150 nan 0.000 0.485 110 A N -0.394 122.438 122.820 0.019 0.000 2.653 110 A HA 0.351 4.662 4.320 -0.015 0.000 0.231 110 A C 0.698 178.309 177.584 0.044 0.000 1.146 110 A CA -0.294 51.778 52.037 0.058 0.000 1.024 110 A CB 0.218 19.261 19.000 0.072 0.000 1.202 110 A HN 0.388 nan 8.150 nan 0.000 0.543 111 R N 0.000 120.517 120.500 0.029 0.000 2.786 111 R HA 0.000 4.331 4.340 -0.015 0.000 0.208 111 R CA 0.000 56.117 56.100 0.028 0.000 0.921 111 R CB 0.000 30.313 30.300 0.021 0.000 0.687 111 R HN 0.000 nan 8.270 nan 0.000 0.535