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 1h4x_1_B DATA FIRST_RESID 2 DATA SEQUENCE AFQLEMVTRE TVVIRLFGEL DHHAVEQIRA KISTAIFQGA VTTIIWNFER DATA SEQUENCE LSFMDXSGVG LVLGRMRELE AVAGRTILLN PSPTMRKVFQ FSGLGPWMMD DATA SEQUENCE ATEEEAIDRV R 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 0.000 177.137 177.584 -0.744 0.000 1.274 2 A CA 0.000 51.705 52.037 -0.554 0.000 0.836 2 A CB 0.000 18.560 19.000 -0.733 0.000 0.831 3 F N -1.132 118.489 119.950 -0.549 0.000 2.678 3 F HA 0.826 5.348 4.527 -0.007 0.000 0.308 3 F C -1.043 174.779 175.800 0.035 0.000 1.118 3 F CA -0.594 57.258 58.000 -0.247 0.000 0.959 3 F CB 1.313 40.243 39.000 -0.117 0.000 1.305 3 F HN 0.637 nan 8.300 nan 0.000 0.443 4 Q N 2.778 122.791 119.800 0.355 0.000 2.372 4 Q HA 0.696 5.029 4.340 -0.013 0.000 0.273 4 Q C -1.625 174.513 176.000 0.229 0.000 1.078 4 Q CA -1.032 54.889 55.803 0.197 0.000 0.806 4 Q CB 3.349 32.190 28.738 0.173 0.000 1.332 4 Q HN 0.753 nan 8.270 nan 0.000 0.435 5 L N 1.699 123.021 121.223 0.166 0.000 2.313 5 L HA 0.597 4.929 4.340 -0.013 0.000 0.283 5 L C -0.453 176.427 176.870 0.017 0.000 1.013 5 L CA -0.432 54.452 54.840 0.074 0.000 0.816 5 L CB 1.502 43.618 42.059 0.096 0.000 1.236 5 L HN 0.616 nan 8.230 nan 0.000 0.419 6 E N 3.964 124.150 120.200 -0.023 0.000 2.304 6 E HA 0.339 4.681 4.350 -0.013 0.000 0.277 6 E C -1.296 175.280 176.600 -0.041 0.000 0.898 6 E CA -0.887 55.498 56.400 -0.024 0.000 0.764 6 E CB 1.840 31.527 29.700 -0.021 0.000 1.216 6 E HN 0.421 nan 8.360 nan 0.000 0.419 7 M N 4.658 124.239 119.600 -0.032 0.000 2.156 7 M HA 0.094 4.566 4.480 -0.013 0.000 0.345 7 M C 0.814 177.095 176.300 -0.030 0.000 1.398 7 M CA 0.019 55.298 55.300 -0.035 0.000 1.148 7 M CB 0.406 32.991 32.600 -0.026 0.000 1.663 7 M HN 0.542 nan 8.290 nan 0.000 0.464 8 V N 0.485 120.378 119.914 -0.035 0.000 3.643 8 V HA 0.339 4.451 4.120 -0.013 0.000 0.280 8 V C 0.663 176.742 176.094 -0.024 0.000 1.351 8 V CA 0.395 62.677 62.300 -0.029 0.000 1.073 8 V CB 0.416 32.219 31.823 -0.033 0.000 0.863 8 V HN 0.860 nan 8.190 nan 0.000 0.436 9 T N -0.408 114.132 114.554 -0.024 0.000 2.654 9 T HA 0.384 4.727 4.350 -0.013 0.000 0.303 9 T C -1.352 173.337 174.700 -0.019 0.000 1.656 9 T CA -0.731 61.358 62.100 -0.019 0.000 0.971 9 T CB 1.496 70.353 68.868 -0.017 0.000 1.811 9 T HN 0.284 nan 8.240 nan 0.000 0.483 10 R N 1.880 122.371 120.500 -0.014 0.000 2.488 10 R HA 0.165 4.497 4.340 -0.013 0.000 0.317 10 R C 0.779 177.069 176.300 -0.016 0.000 0.941 10 R CA 1.544 57.636 56.100 -0.013 0.000 1.076 10 R CB -1.030 29.264 30.300 -0.010 0.000 0.917 10 R HN 0.771 nan 8.270 nan 0.000 0.407 11 E N 0.966 121.155 120.200 -0.019 0.000 3.170 11 E HA -0.243 4.099 4.350 -0.013 0.000 0.284 11 E C -0.783 175.798 176.600 -0.031 0.000 0.967 11 E CA 1.460 57.847 56.400 -0.023 0.000 0.919 11 E CB -0.990 28.700 29.700 -0.017 0.000 1.469 11 E HN 0.637 nan 8.360 nan 0.000 0.444 12 T N 0.831 115.364 114.554 -0.035 0.000 2.772 12 T HA 0.468 4.810 4.350 -0.013 0.000 0.288 12 T C -0.014 174.648 174.700 -0.064 0.000 0.994 12 T CA -0.409 61.664 62.100 -0.046 0.000 0.951 12 T CB 1.617 70.465 68.868 -0.034 0.000 0.933 12 T HN 0.190 nan 8.240 nan 0.000 0.447 13 V N 1.627 121.482 119.914 -0.098 0.000 2.513 13 V HA 0.802 4.914 4.120 -0.013 0.000 0.299 13 V C -0.278 175.711 176.094 -0.176 0.000 1.035 13 V CA -0.881 61.345 62.300 -0.123 0.000 0.889 13 V CB 1.667 33.407 31.823 -0.139 0.000 0.988 13 V HN 0.533 nan 8.190 nan 0.000 0.440 14 V N 6.113 125.938 119.914 -0.147 0.000 2.364 14 V HA 0.435 4.548 4.120 -0.013 0.000 0.272 14 V C 0.160 176.128 176.094 -0.210 0.000 1.036 14 V CA -0.228 61.968 62.300 -0.173 0.000 0.880 14 V CB 1.176 32.940 31.823 -0.097 0.000 0.991 14 V HN 0.793 nan 8.190 nan 0.000 0.460 15 I N 6.383 126.729 120.570 -0.374 0.000 2.291 15 I HA 0.404 4.566 4.170 -0.013 0.000 0.290 15 I C 0.465 176.489 176.117 -0.155 0.000 1.050 15 I CA -0.311 60.782 61.300 -0.346 0.000 1.245 15 I CB 0.643 38.144 38.000 -0.832 0.000 1.405 15 I HN 0.461 nan 8.210 nan 0.000 0.478 16 R N 7.323 127.850 120.500 0.046 0.000 2.196 16 R HA 0.505 4.837 4.340 -0.013 0.000 0.340 16 R C -0.974 175.545 176.300 0.366 0.000 1.043 16 R CA -0.522 55.693 56.100 0.191 0.000 0.883 16 R CB 0.839 31.282 30.300 0.239 0.000 1.078 16 R HN 0.544 nan 8.270 nan 0.000 0.462 17 L N 6.041 127.424 121.223 0.265 0.000 2.265 17 L HA 0.535 4.867 4.340 -0.013 0.000 0.289 17 L C -0.495 176.602 176.870 0.378 0.000 1.033 17 L CA -0.639 54.353 54.840 0.254 0.000 0.814 17 L CB 0.195 42.371 42.059 0.195 0.000 1.203 17 L HN 0.540 nan 8.230 nan 0.000 0.423 18 F N 0.264 120.298 119.950 0.141 0.000 2.662 18 F HA 0.888 5.408 4.527 -0.011 0.000 0.312 18 F C 0.673 176.545 175.800 0.120 0.000 1.113 18 F CA -0.495 57.578 58.000 0.121 0.000 0.951 18 F CB 0.951 40.003 39.000 0.088 0.000 1.344 18 F HN 0.620 nan 8.300 nan 0.000 0.462 19 G N 1.570 110.540 108.800 0.283 0.000 2.596 19 G HA2 -0.201 3.751 3.960 -0.013 0.000 0.295 19 G HA3 -0.201 3.751 3.960 -0.013 0.000 0.295 19 G C -0.795 174.177 174.900 0.120 0.000 1.240 19 G CA 0.348 45.550 45.100 0.170 0.000 0.985 19 G HN 1.154 nan 8.290 nan 0.000 0.555 20 E N -0.250 120.006 120.200 0.093 0.000 2.175 20 E HA 0.617 4.959 4.350 -0.013 0.000 0.278 20 E C -0.881 175.779 176.600 0.099 0.000 0.969 20 E CA -0.898 55.592 56.400 0.150 0.000 0.796 20 E CB 2.379 32.175 29.700 0.160 0.000 1.104 20 E HN 0.500 nan 8.360 nan 0.000 0.395 21 L N 3.827 125.121 121.223 0.117 0.000 2.324 21 L HA 0.239 4.571 4.340 -0.013 0.000 0.274 21 L C -0.973 175.942 176.870 0.075 0.000 1.012 21 L CA -0.390 54.491 54.840 0.069 0.000 0.859 21 L CB 0.662 42.744 42.059 0.038 0.000 1.224 21 L HN 0.610 nan 8.230 nan 0.000 0.429 22 D N 1.465 121.913 120.400 0.080 0.000 2.466 22 D HA 0.093 4.725 4.640 -0.013 0.000 0.262 22 D C 1.235 177.512 176.300 -0.038 0.000 1.177 22 D CA 0.063 54.101 54.000 0.063 0.000 1.035 22 D CB 0.274 41.122 40.800 0.081 0.000 1.105 22 D HN 0.634 nan 8.370 nan 0.000 0.551 23 H N -0.836 118.188 119.070 -0.078 0.000 2.489 23 H HA -0.111 4.441 4.556 -0.007 0.000 0.293 23 H C 0.897 176.126 175.328 -0.165 0.000 1.066 23 H CA 1.404 57.367 56.048 -0.142 0.000 1.305 23 H CB -0.500 29.146 29.762 -0.193 0.000 1.386 23 H HN 0.546 nan 8.280 nan 0.000 0.551 24 H N 1.283 119.900 119.070 -0.755 0.000 2.357 24 H HA 0.082 4.633 4.556 -0.008 0.000 0.301 24 H C 2.633 177.886 175.328 -0.124 0.000 1.082 24 H CA 1.608 57.440 56.048 -0.359 0.000 1.342 24 H CB 0.002 29.578 29.762 -0.311 0.000 1.389 24 H HN 0.536 nan 8.280 nan 0.000 0.511 25 A N 0.667 123.505 122.820 0.031 0.000 1.902 25 A HA -0.152 4.161 4.320 -0.013 0.000 0.217 25 A C 2.565 180.074 177.584 -0.125 0.000 1.181 25 A CA 1.653 53.712 52.037 0.038 0.000 0.623 25 A CB -0.934 18.132 19.000 0.111 0.000 0.818 25 A HN 0.245 nan 8.150 nan 0.000 0.443 26 V N 0.245 120.112 119.914 -0.079 0.000 2.324 26 V HA -0.265 3.847 4.120 -0.013 0.000 0.250 26 V C 2.689 178.746 176.094 -0.060 0.000 1.060 26 V CA 2.510 64.766 62.300 -0.073 0.000 1.042 26 V CB -0.689 31.125 31.823 -0.015 0.000 0.650 26 V HN 0.695 nan 8.190 nan 0.000 0.450 27 E N 0.060 120.250 120.200 -0.016 0.000 2.153 27 E HA -0.212 4.131 4.350 -0.013 0.000 0.194 27 E C 2.225 178.820 176.600 -0.008 0.000 0.988 27 E CA 1.421 57.829 56.400 0.014 0.000 0.811 27 E CB -0.301 29.438 29.700 0.064 0.000 0.746 27 E HN 0.660 nan 8.360 nan 0.000 0.466 28 Q N -0.303 119.478 119.800 -0.033 0.000 2.050 28 Q HA -0.131 4.202 4.340 -0.013 0.000 0.202 28 Q C 2.379 178.306 176.000 -0.121 0.000 0.980 28 Q CA 1.713 57.498 55.803 -0.030 0.000 0.840 28 Q CB -0.173 28.590 28.738 0.041 0.000 0.898 28 Q HN 0.392 nan 8.270 nan 0.000 0.424 29 I N 0.190 120.580 120.570 -0.299 0.000 2.252 29 I HA -0.277 3.885 4.170 -0.013 0.000 0.245 29 I C 2.674 178.742 176.117 -0.081 0.000 1.102 29 I CA 0.958 62.080 61.300 -0.297 0.000 1.385 29 I CB -0.358 37.404 38.000 -0.396 0.000 1.064 29 I HN 0.164 nan 8.210 nan 0.000 0.414 30 R N 1.379 121.862 120.500 -0.028 0.000 2.083 30 R HA -0.215 4.117 4.340 -0.013 0.000 0.237 30 R C 2.368 178.695 176.300 0.045 0.000 1.137 30 R CA 1.859 57.981 56.100 0.038 0.000 0.951 30 R CB -0.315 30.009 30.300 0.041 0.000 0.851 30 R HN 0.377 nan 8.270 nan 0.000 0.434 31 A N 1.234 124.072 122.820 0.031 0.000 1.865 31 A HA -0.194 4.118 4.320 -0.013 0.000 0.217 31 A C 2.119 179.733 177.584 0.049 0.000 1.191 31 A CA 1.722 53.787 52.037 0.046 0.000 0.623 31 A CB -0.388 18.636 19.000 0.040 0.000 0.826 31 A HN 0.338 nan 8.150 nan 0.000 0.444 32 K N -0.860 119.558 120.400 0.030 0.000 2.057 32 K HA -0.029 4.283 4.320 -0.013 0.000 0.206 32 K C 1.810 178.426 176.600 0.027 0.000 1.050 32 K CA 1.234 57.541 56.287 0.032 0.000 0.935 32 K CB -0.195 32.323 32.500 0.031 0.000 0.715 32 K HN 0.376 nan 8.250 nan 0.000 0.439 33 I N 0.805 121.381 120.570 0.011 0.000 2.406 33 I HA -0.143 4.019 4.170 -0.013 0.000 0.249 33 I C 2.101 178.234 176.117 0.027 0.000 1.122 33 I CA 1.217 62.514 61.300 -0.004 0.000 1.431 33 I CB -0.960 37.025 38.000 -0.025 0.000 1.087 33 I HN 0.016 nan 8.210 nan 0.000 0.424 34 S N 0.607 116.352 115.700 0.075 0.000 2.368 34 S HA -0.162 4.301 4.470 -0.013 0.000 0.225 34 S C 2.055 176.790 174.600 0.225 0.000 1.030 34 S CA 1.909 60.190 58.200 0.135 0.000 0.999 34 S CB -0.277 63.043 63.200 0.200 0.000 0.844 34 S HN 0.474 nan 8.310 nan 0.000 0.459 35 T N 2.269 116.932 114.554 0.181 0.000 2.746 35 T HA -0.067 4.275 4.350 -0.013 0.000 0.267 35 T C 2.118 176.897 174.700 0.132 0.000 1.039 35 T CA 1.264 63.472 62.100 0.181 0.000 1.142 35 T CB -0.500 68.432 68.868 0.106 0.000 0.866 35 T HN 0.465 nan 8.240 nan 0.000 0.444 36 A N 0.951 123.809 122.820 0.063 0.000 1.933 36 A HA -0.024 4.288 4.320 -0.013 0.000 0.218 36 A C 2.274 179.853 177.584 -0.008 0.000 1.175 36 A CA 1.201 53.252 52.037 0.023 0.000 0.628 36 A CB -0.744 18.253 19.000 -0.005 0.000 0.814 36 A HN 0.534 nan 8.150 nan 0.000 0.444 37 I N -1.916 118.616 120.570 -0.064 0.000 2.202 37 I HA -0.222 3.940 4.170 -0.013 0.000 0.242 37 I C 2.155 178.147 176.117 -0.208 0.000 1.091 37 I CA 1.288 62.477 61.300 -0.186 0.000 1.368 37 I CB -0.391 37.416 38.000 -0.322 0.000 1.058 37 I HN 0.278 nan 8.210 nan 0.000 0.410 38 F N 1.000 120.958 119.950 0.014 0.000 2.216 38 F HA -0.194 4.323 4.527 -0.017 0.000 0.300 38 F C 2.622 178.428 175.800 0.010 0.000 1.085 38 F CA 1.261 59.268 58.000 0.013 0.000 1.326 38 F CB -0.669 38.339 39.000 0.012 0.000 1.027 38 F HN 0.107 nan 8.300 nan 0.000 0.497 39 Q N -0.608 119.283 119.800 0.152 0.000 2.230 39 Q HA 0.064 4.396 4.340 -0.013 0.000 0.202 39 Q C 1.689 177.720 176.000 0.052 0.000 0.963 39 Q CA 0.953 56.811 55.803 0.091 0.000 0.866 39 Q CB -0.201 28.576 28.738 0.067 0.000 0.931 39 Q HN 0.491 nan 8.270 nan 0.000 0.452 40 G N -0.484 108.332 108.800 0.025 0.000 2.130 40 G HA2 -0.259 3.693 3.960 -0.013 0.000 0.216 40 G HA3 -0.259 3.693 3.960 -0.013 0.000 0.216 40 G C 0.503 175.402 174.900 -0.001 0.000 0.999 40 G CA 0.242 45.345 45.100 0.005 0.000 0.686 40 G HN 0.435 nan 8.290 nan 0.000 0.515 41 A N -1.257 121.561 122.820 -0.002 0.000 2.095 41 A HA 0.698 5.011 4.320 -0.013 0.000 0.212 41 A C 0.933 178.506 177.584 -0.020 0.000 1.162 41 A CA 1.407 53.440 52.037 -0.006 0.000 0.753 41 A CB 0.649 19.650 19.000 0.001 0.000 0.840 41 A HN 1.096 nan 8.150 nan 0.000 0.468 42 V N 0.328 120.223 119.914 -0.031 0.000 2.588 42 V HA 0.429 4.541 4.120 -0.013 0.000 0.304 42 V C 0.667 176.733 176.094 -0.048 0.000 1.042 42 V CA 0.270 62.544 62.300 -0.044 0.000 0.877 42 V CB 1.862 33.649 31.823 -0.059 0.000 0.996 42 V HN 0.481 nan 8.190 nan 0.000 0.425 43 T N -1.072 113.460 114.554 -0.037 0.000 2.986 43 T HA 0.186 4.528 4.350 -0.013 0.000 0.264 43 T C 0.474 175.166 174.700 -0.013 0.000 0.964 43 T CA -0.026 62.057 62.100 -0.028 0.000 0.895 43 T CB 0.557 69.414 68.868 -0.018 0.000 1.163 43 T HN 0.511 nan 8.240 nan 0.000 0.517 44 T N 2.328 116.870 114.554 -0.020 0.000 2.840 44 T HA 0.668 5.010 4.350 -0.013 0.000 0.287 44 T C -1.010 173.665 174.700 -0.043 0.000 0.991 44 T CA -0.466 61.629 62.100 -0.008 0.000 0.964 44 T CB 1.447 70.313 68.868 -0.005 0.000 0.954 44 T HN 0.238 nan 8.240 nan 0.000 0.438 45 I N 4.069 124.619 120.570 -0.033 0.000 2.382 45 I HA 0.438 4.601 4.170 -0.013 0.000 0.286 45 I C -0.426 175.611 176.117 -0.134 0.000 1.002 45 I CA -0.789 60.412 61.300 -0.165 0.000 1.135 45 I CB 1.614 39.496 38.000 -0.196 0.000 1.288 45 I HN 0.502 nan 8.210 nan 0.000 0.448 46 I N 5.678 126.134 120.570 -0.190 0.000 2.291 46 I HA 0.117 4.280 4.170 -0.013 0.000 0.292 46 I C -0.757 175.220 176.117 -0.232 0.000 1.064 46 I CA -0.288 60.954 61.300 -0.098 0.000 1.269 46 I CB 0.353 38.320 38.000 -0.054 0.000 1.418 46 I HN 0.478 nan 8.210 nan 0.000 0.485 47 W N 6.180 127.432 121.300 -0.079 0.000 2.481 47 W HA 0.174 4.827 4.660 -0.012 0.000 0.320 47 W C 0.584 176.867 176.519 -0.393 0.000 1.209 47 W CA -0.287 56.889 57.345 -0.283 0.000 1.400 47 W CB 0.042 29.376 29.460 -0.210 0.000 1.361 47 W HN 0.400 nan 8.180 nan 0.000 0.456 48 N N 3.211 121.790 118.700 -0.201 0.000 2.457 48 N HA 0.182 4.915 4.740 -0.013 0.000 0.250 48 N C -0.271 175.138 175.510 -0.168 0.000 0.982 48 N CA -0.539 52.452 53.050 -0.098 0.000 0.941 48 N CB 0.378 38.857 38.487 -0.014 0.000 1.120 48 N HN 0.215 nan 8.380 nan 0.000 0.505 49 F N 0.656 120.748 119.950 0.237 0.000 2.732 49 F HA 0.096 4.614 4.527 -0.016 0.000 0.303 49 F C 1.067 176.975 175.800 0.179 0.000 1.110 49 F CA -0.410 57.721 58.000 0.219 0.000 1.355 49 F CB -0.255 38.865 39.000 0.201 0.000 1.081 49 F HN 0.493 nan 8.300 nan 0.000 0.565 50 E N 1.922 122.281 120.200 0.265 0.000 2.585 50 E HA -0.027 4.315 4.350 -0.013 0.000 0.252 50 E C 0.534 177.250 176.600 0.194 0.000 0.981 50 E CA -0.085 56.429 56.400 0.189 0.000 0.943 50 E CB 0.179 29.944 29.700 0.109 0.000 0.923 50 E HN 0.402 nan 8.360 nan 0.000 0.486 51 R N 0.416 121.023 120.500 0.178 0.000 3.963 51 R HA -0.193 4.139 4.340 -0.013 0.000 0.394 51 R C -0.212 176.229 176.300 0.234 0.000 1.131 51 R CA 0.630 56.835 56.100 0.175 0.000 1.059 51 R CB -1.690 28.694 30.300 0.140 0.000 1.614 51 R HN 0.631 nan 8.270 nan 0.000 0.546 52 L N 1.616 122.992 121.223 0.255 0.000 2.500 52 L HA 0.067 4.399 4.340 -0.013 0.000 0.272 52 L C 1.287 178.269 176.870 0.187 0.000 1.149 52 L CA 1.235 56.221 54.840 0.242 0.000 0.897 52 L CB 1.227 43.455 42.059 0.282 0.000 1.178 52 L HN 0.220 nan 8.230 nan 0.000 0.473 53 S N 4.232 120.046 115.700 0.189 0.000 2.524 53 S HA 0.323 4.785 4.470 -0.013 0.000 0.215 53 S C 0.063 174.837 174.600 0.289 0.000 0.986 53 S CA -0.298 58.016 58.200 0.191 0.000 0.911 53 S CB -0.167 63.133 63.200 0.165 0.000 0.805 53 S HN 0.551 nan 8.310 nan 0.000 0.501 54 F N 0.071 120.058 119.950 0.063 0.000 2.689 54 F HA 0.500 5.020 4.527 -0.012 0.000 0.314 54 F C -1.945 173.882 175.800 0.045 0.000 1.061 54 F CA -0.919 57.106 58.000 0.042 0.000 1.013 54 F CB 0.894 39.912 39.000 0.030 0.000 1.256 54 F HN 0.098 nan 8.300 nan 0.000 0.480 55 M N 5.157 124.126 119.600 -1.051 0.000 2.393 55 M HA 0.387 4.860 4.480 -0.013 0.000 0.299 55 M C -0.757 175.029 176.300 -0.855 0.000 1.103 55 M CA -0.397 54.521 55.300 -0.637 0.000 0.910 55 M CB 1.605 33.969 32.600 -0.393 0.000 1.659 55 M HN 0.793 nan 8.290 nan 0.000 0.445 59 G N 2.279 111.031 108.800 -0.079 0.000 2.432 59 G HA2 -0.020 3.932 3.960 -0.013 0.000 0.219 59 G HA3 -0.020 3.932 3.960 -0.013 0.000 0.219 59 G C 1.257 176.093 174.900 -0.106 0.000 1.135 59 G CA 1.393 46.448 45.100 -0.075 0.000 0.767 59 G HN 0.520 nan 8.290 nan 0.000 0.550 60 V N 1.431 121.264 119.914 -0.135 0.000 2.261 60 V HA -0.065 4.047 4.120 -0.013 0.000 0.246 60 V C 3.125 179.154 176.094 -0.109 0.000 1.047 60 V CA 2.078 64.287 62.300 -0.152 0.000 1.015 60 V CB -1.084 30.640 31.823 -0.165 0.000 0.642 60 V HN 0.420 nan 8.190 nan 0.000 0.446 61 G N -0.302 108.449 108.800 -0.082 0.000 2.422 61 G HA2 -0.224 3.728 3.960 -0.013 0.000 0.218 61 G HA3 -0.224 3.728 3.960 -0.013 0.000 0.218 61 G C 1.573 176.442 174.900 -0.052 0.000 1.140 61 G CA 1.002 46.067 45.100 -0.057 0.000 0.775 61 G HN 0.427 nan 8.290 nan 0.000 0.545 62 L N 0.885 122.075 121.223 -0.054 0.000 1.990 62 L HA -0.092 4.240 4.340 -0.013 0.000 0.213 62 L C 2.879 179.685 176.870 -0.106 0.000 1.072 62 L CA 1.827 56.649 54.840 -0.029 0.000 0.755 62 L CB -0.670 41.387 42.059 -0.003 0.000 0.889 62 L HN 0.082 nan 8.230 nan 0.000 0.432 63 V N -0.349 119.396 119.914 -0.282 0.000 2.270 63 V HA -0.273 3.839 4.120 -0.013 0.000 0.245 63 V C 2.557 178.484 176.094 -0.278 0.000 1.043 63 V CA 1.987 63.942 62.300 -0.575 0.000 1.014 63 V CB -0.594 30.881 31.823 -0.581 0.000 0.645 63 V HN 0.457 nan 8.190 nan 0.000 0.447 64 L N 0.451 121.588 121.223 -0.145 0.000 2.083 64 L HA -0.071 4.262 4.340 -0.013 0.000 0.209 64 L C 2.646 179.473 176.870 -0.071 0.000 1.083 64 L CA 1.659 56.441 54.840 -0.096 0.000 0.752 64 L CB -1.197 40.829 42.059 -0.054 0.000 0.899 64 L HN 0.488 nan 8.230 nan 0.000 0.433 65 G N -0.190 108.584 108.800 -0.043 0.000 2.418 65 G HA2 -0.260 3.692 3.960 -0.013 0.000 0.217 65 G HA3 -0.260 3.692 3.960 -0.013 0.000 0.217 65 G C 1.707 176.616 174.900 0.016 0.000 1.158 65 G CA 0.431 45.529 45.100 -0.003 0.000 0.771 65 G HN 0.187 nan 8.290 nan 0.000 0.545 66 R N -0.314 120.212 120.500 0.043 0.000 2.115 66 R HA 0.216 4.548 4.340 -0.013 0.000 0.230 66 R C 2.711 179.047 176.300 0.060 0.000 1.111 66 R CA 0.857 57.018 56.100 0.102 0.000 0.976 66 R CB -0.392 30.090 30.300 0.303 0.000 0.870 66 R HN 0.377 nan 8.270 nan 0.000 0.445 67 M N -0.434 119.169 119.600 0.004 0.000 2.159 67 M HA -0.158 4.314 4.480 -0.013 0.000 0.263 67 M C 1.955 178.214 176.300 -0.068 0.000 1.063 67 M CA 1.639 56.909 55.300 -0.050 0.000 1.110 67 M CB -0.126 32.377 32.600 -0.161 0.000 1.374 67 M HN 0.061 nan 8.290 nan 0.000 0.411 68 R N 0.076 120.540 120.500 -0.059 0.000 2.075 68 R HA -0.115 4.217 4.340 -0.013 0.000 0.232 68 R C 1.941 178.219 176.300 -0.038 0.000 1.126 68 R CA 1.298 57.370 56.100 -0.047 0.000 0.963 68 R CB -0.399 29.884 30.300 -0.027 0.000 0.858 68 R HN 0.508 nan 8.270 nan 0.000 0.435 69 E N 0.886 121.059 120.200 -0.045 0.000 2.085 69 E HA -0.166 4.177 4.350 -0.013 0.000 0.194 69 E C 2.080 178.593 176.600 -0.146 0.000 0.994 69 E CA 0.994 57.319 56.400 -0.126 0.000 0.801 69 E CB -0.073 29.506 29.700 -0.202 0.000 0.743 69 E HN 0.270 nan 8.360 nan 0.000 0.453 70 L N 0.701 121.873 121.223 -0.084 0.000 2.093 70 L HA -0.163 4.169 4.340 -0.013 0.000 0.208 70 L C 2.554 179.402 176.870 -0.036 0.000 1.085 70 L CA 0.861 55.667 54.840 -0.058 0.000 0.755 70 L CB -0.201 41.857 42.059 -0.001 0.000 0.904 70 L HN 0.117 nan 8.230 nan 0.000 0.435 71 E N 0.778 120.959 120.200 -0.031 0.000 2.118 71 E HA -0.223 4.120 4.350 -0.013 0.000 0.195 71 E C 2.057 178.651 176.600 -0.012 0.000 0.992 71 E CA 1.582 57.973 56.400 -0.015 0.000 0.804 71 E CB -0.106 29.575 29.700 -0.032 0.000 0.741 71 E HN 0.377 nan 8.360 nan 0.000 0.458 72 A N -0.053 122.753 122.820 -0.024 0.000 2.067 72 A HA -0.083 4.229 4.320 -0.013 0.000 0.219 72 A C 1.968 179.544 177.584 -0.012 0.000 1.158 72 A CA 1.522 53.553 52.037 -0.010 0.000 0.661 72 A CB -0.373 18.626 19.000 -0.001 0.000 0.801 72 A HN 0.322 nan 8.150 nan 0.000 0.452 73 V N -5.525 114.369 119.914 -0.034 0.000 3.271 73 V HA 0.641 4.754 4.120 -0.013 0.000 0.327 73 V C 0.946 177.034 176.094 -0.009 0.000 1.389 73 V CA 0.239 62.523 62.300 -0.026 0.000 1.156 73 V CB -1.036 30.753 31.823 -0.056 0.000 1.103 73 V HN 1.669 nan 8.190 nan 0.000 0.453 74 A N -0.275 122.546 122.820 0.002 0.000 2.822 74 A HA -0.075 4.238 4.320 -0.013 0.000 0.287 74 A C 1.081 178.677 177.584 0.021 0.000 1.479 74 A CA 0.825 52.872 52.037 0.017 0.000 0.779 74 A CB -2.017 16.992 19.000 0.016 0.000 1.022 74 A HN 1.745 nan 8.150 nan 0.000 0.532 75 G N -1.075 107.735 108.800 0.016 0.000 2.588 75 G HA2 0.512 4.465 3.960 -0.013 0.000 0.278 75 G HA3 0.512 4.465 3.960 -0.013 0.000 0.278 75 G C 0.089 175.023 174.900 0.057 0.000 1.307 75 G CA 0.041 45.153 45.100 0.020 0.000 1.016 75 G HN 1.061 nan 8.290 nan 0.000 0.503 76 R N -0.905 119.634 120.500 0.065 0.000 2.532 76 R HA 0.475 4.807 4.340 -0.013 0.000 0.297 76 R C -1.372 175.010 176.300 0.137 0.000 0.984 76 R CA -0.424 55.742 56.100 0.111 0.000 0.884 76 R CB 1.650 31.997 30.300 0.079 0.000 1.182 76 R HN 0.468 nan 8.270 nan 0.000 0.442 77 T N 5.661 120.344 114.554 0.215 0.000 2.779 77 T HA 0.470 4.812 4.350 -0.013 0.000 0.280 77 T C -0.220 174.665 174.700 0.308 0.000 0.987 77 T CA -0.388 61.862 62.100 0.250 0.000 0.966 77 T CB 0.776 69.749 68.868 0.175 0.000 0.933 77 T HN 0.416 nan 8.240 nan 0.000 0.442 78 I N 3.933 124.667 120.570 0.273 0.000 2.378 78 I HA 0.360 4.523 4.170 -0.013 0.000 0.291 78 I C -0.433 175.869 176.117 0.309 0.000 0.992 78 I CA -0.809 60.637 61.300 0.243 0.000 1.154 78 I CB 1.576 39.667 38.000 0.151 0.000 1.315 78 I HN 0.379 nan 8.210 nan 0.000 0.448 79 L N 7.343 128.713 121.223 0.246 0.000 2.315 79 L HA 0.334 4.666 4.340 -0.013 0.000 0.278 79 L C -0.463 176.614 176.870 0.345 0.000 1.088 79 L CA -0.473 54.553 54.840 0.310 0.000 0.899 79 L CB 0.589 42.615 42.059 -0.055 0.000 1.277 79 L HN 0.411 nan 8.230 nan 0.000 0.431 80 L N 4.714 126.169 121.223 0.387 0.000 2.292 80 L HA 0.399 4.731 4.340 -0.013 0.000 0.284 80 L C 0.415 177.513 176.870 0.379 0.000 1.065 80 L CA 0.256 55.267 54.840 0.284 0.000 0.806 80 L CB 0.511 42.674 42.059 0.174 0.000 1.175 80 L HN 0.503 nan 8.230 nan 0.000 0.431 81 N N 2.933 121.798 118.700 0.274 0.000 2.714 81 N HA -0.148 4.585 4.740 -0.013 0.000 0.253 81 N C -2.434 173.290 175.510 0.356 0.000 1.024 81 N CA 0.633 53.837 53.050 0.258 0.000 0.726 81 N CB -1.412 37.201 38.487 0.210 0.000 0.908 81 N HN 0.481 nan 8.380 nan 0.000 0.542 82 P HA 0.016 nan 4.420 nan 0.000 0.266 82 P C 0.482 177.815 177.300 0.055 0.000 1.195 82 P CA 0.122 63.298 63.100 0.126 0.000 0.768 82 P CB 0.550 32.313 31.700 0.106 0.000 0.838 83 S N 3.452 119.122 115.700 -0.050 0.000 2.596 83 S HA 0.174 4.637 4.470 -0.013 0.000 0.260 83 S C -1.552 173.006 174.600 -0.069 0.000 1.336 83 S CA -0.807 57.388 58.200 -0.008 0.000 0.993 83 S CB -0.566 62.631 63.200 -0.004 0.000 0.923 83 S HN 0.281 nan 8.310 nan 0.000 0.567 84 P HA -0.035 nan 4.420 nan 0.000 0.216 84 P C 1.498 178.736 177.300 -0.103 0.000 1.150 84 P CA 1.337 64.410 63.100 -0.045 0.000 0.837 84 P CB -0.401 31.291 31.700 -0.013 0.000 0.786 85 T N -0.577 113.898 114.554 -0.132 0.000 2.674 85 T HA -0.108 4.234 4.350 -0.013 0.000 0.265 85 T C 1.771 176.275 174.700 -0.327 0.000 1.039 85 T CA 1.356 63.341 62.100 -0.191 0.000 1.150 85 T CB -0.553 68.204 68.868 -0.186 0.000 0.864 85 T HN -0.027 nan 8.240 nan 0.000 0.427 86 M N 0.703 120.033 119.600 -0.450 0.000 2.175 86 M HA 0.066 4.539 4.480 -0.013 0.000 0.264 86 M C 2.297 178.112 176.300 -0.808 0.000 1.063 86 M CA 1.166 55.952 55.300 -0.856 0.000 1.119 86 M CB -1.030 30.915 32.600 -1.091 0.000 1.377 86 M HN 0.168 nan 8.290 nan 0.000 0.415 87 R N 0.457 120.758 120.500 -0.332 0.000 2.096 87 R HA -0.148 4.184 4.340 -0.013 0.000 0.235 87 R C 2.155 178.414 176.300 -0.068 0.000 1.127 87 R CA 1.384 57.442 56.100 -0.069 0.000 0.968 87 R CB 0.029 30.328 30.300 -0.002 0.000 0.861 87 R HN 0.290 nan 8.270 nan 0.000 0.440 88 K N -0.290 120.033 120.400 -0.129 0.000 2.057 88 K HA -0.080 4.233 4.320 -0.013 0.000 0.206 88 K C 1.958 178.514 176.600 -0.074 0.000 1.050 88 K CA 1.312 57.556 56.287 -0.073 0.000 0.935 88 K CB 0.069 32.513 32.500 -0.094 0.000 0.715 88 K HN 0.036 nan 8.250 nan 0.000 0.439 89 V N 0.929 120.699 119.914 -0.240 0.000 2.295 89 V HA -0.254 3.858 4.120 -0.013 0.000 0.246 89 V C 1.958 178.037 176.094 -0.024 0.000 1.049 89 V CA 1.806 63.973 62.300 -0.222 0.000 1.024 89 V CB -0.506 31.029 31.823 -0.480 0.000 0.648 89 V HN 0.274 nan 8.190 nan 0.000 0.447 90 F N -0.657 119.264 119.950 -0.048 0.000 2.146 90 F HA -0.203 4.315 4.527 -0.016 0.000 0.298 90 F C 2.786 178.594 175.800 0.014 0.000 1.096 90 F CA 1.392 59.368 58.000 -0.039 0.000 1.275 90 F CB -0.307 38.655 39.000 -0.063 0.000 1.008 90 F HN 0.124 nan 8.300 nan 0.000 0.480 91 Q N 0.684 120.618 119.800 0.225 0.000 2.084 91 Q HA -0.243 4.089 4.340 -0.013 0.000 0.202 91 Q C 2.154 178.234 176.000 0.132 0.000 0.978 91 Q CA 1.626 57.520 55.803 0.152 0.000 0.844 91 Q CB -0.628 28.181 28.738 0.118 0.000 0.898 91 Q HN 0.487 nan 8.270 nan 0.000 0.426 92 F N 0.573 120.536 119.950 0.022 0.000 2.161 92 F HA -0.200 4.318 4.527 -0.015 0.000 0.300 92 F C 2.515 178.322 175.800 0.012 0.000 1.089 92 F CA 1.766 59.768 58.000 0.004 0.000 1.282 92 F CB -0.239 38.746 39.000 -0.025 0.000 1.010 92 F HN 0.041 nan 8.300 nan 0.000 0.485 93 S N -0.513 115.190 115.700 0.005 0.000 2.489 93 S HA 0.144 4.606 4.470 -0.013 0.000 0.228 93 S C 1.374 175.918 174.600 -0.092 0.000 0.995 93 S CA 0.923 59.073 58.200 -0.083 0.000 0.934 93 S CB -0.696 62.524 63.200 0.034 0.000 0.771 93 S HN 0.859 nan 8.310 nan 0.000 0.522 94 G N 0.647 109.435 108.800 -0.019 0.000 2.140 94 G HA2 -0.154 3.798 3.960 -0.013 0.000 0.211 94 G HA3 -0.154 3.798 3.960 -0.013 0.000 0.211 94 G C 0.292 175.273 174.900 0.135 0.000 1.013 94 G CA 0.216 45.333 45.100 0.030 0.000 0.705 94 G HN 0.485 nan 8.290 nan 0.000 0.508 95 L N 0.817 122.115 121.223 0.125 0.000 2.653 95 L HA 0.278 4.610 4.340 -0.013 0.000 0.232 95 L C 2.550 179.619 176.870 0.331 0.000 1.169 95 L CA 0.497 55.453 54.840 0.194 0.000 0.951 95 L CB -0.169 41.841 42.059 -0.081 0.000 1.181 95 L HN 0.321 nan 8.230 nan 0.000 0.460 96 G N 1.647 110.589 108.800 0.238 0.000 2.469 96 G HA2 -0.210 3.742 3.960 -0.013 0.000 0.219 96 G HA3 -0.210 3.742 3.960 -0.013 0.000 0.219 96 G C -0.731 174.250 174.900 0.135 0.000 1.150 96 G CA 0.607 45.804 45.100 0.162 0.000 0.763 96 G HN 0.331 nan 8.290 nan 0.000 0.561 97 P HA -0.021 nan 4.420 nan 0.000 0.230 97 P C 0.954 178.090 177.300 -0.273 0.000 1.158 97 P CA 0.626 63.612 63.100 -0.189 0.000 0.769 97 P CB 0.020 31.412 31.700 -0.513 0.000 0.807 98 W N -1.879 119.387 121.300 -0.058 0.000 3.177 98 W HA 0.302 4.959 4.660 -0.006 0.000 0.309 98 W C 0.546 177.022 176.519 -0.072 0.000 1.224 98 W CA -0.080 57.222 57.345 -0.073 0.000 1.718 98 W CB 0.073 29.458 29.460 -0.125 0.000 1.078 98 W HN -0.022 nan 8.180 nan 0.000 0.618 99 M N 1.462 121.147 119.600 0.142 0.000 2.277 99 M HA 0.347 4.820 4.480 -0.013 0.000 0.350 99 M C -0.103 176.249 176.300 0.086 0.000 1.180 99 M CA 0.281 55.643 55.300 0.104 0.000 1.103 99 M CB 1.472 34.139 32.600 0.110 0.000 1.577 99 M HN -0.222 nan 8.290 nan 0.000 0.459 100 M N 1.124 120.788 119.600 0.106 0.000 2.465 100 M HA 0.524 4.996 4.480 -0.013 0.000 0.284 100 M C -1.975 174.384 176.300 0.099 0.000 1.212 100 M CA -0.856 54.492 55.300 0.080 0.000 0.910 100 M CB 2.348 34.984 32.600 0.061 0.000 1.725 100 M HN 0.329 nan 8.290 nan 0.000 0.477 101 D N 2.800 123.246 120.400 0.077 0.000 2.373 101 D HA 0.745 5.378 4.640 -0.013 0.000 0.227 101 D C -0.857 175.479 176.300 0.059 0.000 1.091 101 D CA 0.190 54.237 54.000 0.078 0.000 0.840 101 D CB 1.810 42.651 40.800 0.069 0.000 1.060 101 D HN 0.869 nan 8.370 nan 0.000 0.502 102 A N 1.646 124.504 122.820 0.062 0.000 2.536 102 A HA 0.604 4.916 4.320 -0.013 0.000 0.293 102 A C -0.036 177.573 177.584 0.042 0.000 1.119 102 A CA -0.836 51.228 52.037 0.044 0.000 0.654 102 A CB 0.925 19.946 19.000 0.035 0.000 1.291 102 A HN 0.359 nan 8.150 nan 0.000 0.439 103 T N -1.605 112.966 114.554 0.028 0.000 2.900 103 T HA 0.278 4.620 4.350 -0.013 0.000 0.307 103 T C 0.841 175.552 174.700 0.018 0.000 1.065 103 T CA 0.786 62.898 62.100 0.020 0.000 1.105 103 T CB 0.857 69.731 68.868 0.011 0.000 0.979 103 T HN 0.665 nan 8.240 nan 0.000 0.544 104 E N 0.393 120.599 120.200 0.011 0.000 2.085 104 E HA -0.216 4.126 4.350 -0.013 0.000 0.194 104 E C 2.000 178.599 176.600 -0.001 0.000 0.994 104 E CA 1.519 57.921 56.400 0.004 0.000 0.801 104 E CB -0.029 29.665 29.700 -0.010 0.000 0.743 104 E HN 0.928 nan 8.360 nan 0.000 0.453 105 E N 0.403 120.600 120.200 -0.004 0.000 2.077 105 E HA -0.228 4.114 4.350 -0.013 0.000 0.193 105 E C 1.792 178.391 176.600 -0.002 0.000 0.989 105 E CA 1.194 57.591 56.400 -0.006 0.000 0.800 105 E CB 0.110 29.805 29.700 -0.007 0.000 0.746 105 E HN 0.273 nan 8.360 nan 0.000 0.452 106 E N 0.041 120.242 120.200 0.003 0.000 2.077 106 E HA -0.197 4.145 4.350 -0.013 0.000 0.193 106 E C 2.012 178.615 176.600 0.006 0.000 0.989 106 E CA 0.967 57.370 56.400 0.005 0.000 0.800 106 E CB -0.129 29.576 29.700 0.009 0.000 0.746 106 E HN 0.345 nan 8.360 nan 0.000 0.452 107 A N 1.079 123.906 122.820 0.011 0.000 1.877 107 A HA -0.179 4.134 4.320 -0.013 0.000 0.216 107 A C 2.179 179.766 177.584 0.006 0.000 1.186 107 A CA 1.162 53.208 52.037 0.015 0.000 0.620 107 A CB -0.598 18.418 19.000 0.027 0.000 0.822 107 A HN 0.144 nan 8.150 nan 0.000 0.443 108 I N -0.107 120.462 120.570 -0.001 0.000 2.226 108 I HA -0.233 3.929 4.170 -0.013 0.000 0.245 108 I C 1.810 177.923 176.117 -0.006 0.000 1.100 108 I CA 1.429 62.725 61.300 -0.007 0.000 1.374 108 I CB -0.483 37.510 38.000 -0.013 0.000 1.057 108 I HN 0.226 nan 8.210 nan 0.000 0.413 109 D N 0.585 120.982 120.400 -0.005 0.000 2.144 109 D HA -0.211 4.421 4.640 -0.013 0.000 0.199 109 D C 2.190 178.487 176.300 -0.005 0.000 0.984 109 D CA 1.125 55.122 54.000 -0.005 0.000 0.834 109 D CB -0.259 40.538 40.800 -0.005 0.000 0.955 109 D HN 0.280 nan 8.370 nan 0.000 0.465 110 R N 0.667 121.165 120.500 -0.004 0.000 2.092 110 R HA -0.081 4.252 4.340 -0.013 0.000 0.231 110 R C 1.971 178.268 176.300 -0.006 0.000 1.119 110 R CA 0.884 56.981 56.100 -0.005 0.000 0.970 110 R CB -0.253 30.044 30.300 -0.005 0.000 0.864 110 R HN -0.017 nan 8.270 nan 0.000 0.440 111 V N 1.398 121.310 119.914 -0.003 0.000 2.295 111 V HA -0.174 3.938 4.120 -0.013 0.000 0.246 111 V C 1.532 177.623 176.094 -0.006 0.000 1.049 111 V CA 1.637 63.935 62.300 -0.003 0.000 1.024 111 V CB -0.583 31.238 31.823 -0.003 0.000 0.648 111 V HN 0.361 nan 8.190 nan 0.000 0.447 112 R N 0.000 120.496 120.500 -0.007 0.000 2.786 112 R HA 0.000 4.332 4.340 -0.013 0.000 0.208 112 R CA 0.000 56.096 56.100 -0.007 0.000 0.921 112 R CB 0.000 30.296 30.300 -0.008 0.000 0.687 112 R HN 0.000 nan 8.270 nan 0.000 0.535