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 2zjq_1_U DATA FIRST_RESID 8 DATA SEQUENCE TGKKNLVVNS VIRRGKARAD GGVGRKTTGI TKRVQRANLH KKAIRENGQV DATA SEQUENCE KTVWLSANAL RTLSKGPYKG IE 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 8 T HA 0.000 nan 4.350 nan 0.000 0.000 8 T C 0.000 174.711 174.700 0.019 0.000 0.000 8 T CA 0.000 62.083 62.100 -0.028 0.000 0.000 8 T CB 0.000 68.841 68.868 -0.045 0.000 0.000 9 G N 1.921 110.710 108.800 -0.019 0.000 2.795 9 G HA2 0.546 4.506 3.960 -0.000 0.000 0.267 9 G HA3 0.546 4.506 3.960 -0.000 0.000 0.267 9 G C 0.503 175.437 174.900 0.056 0.000 1.362 9 G CA 0.056 45.172 45.100 0.025 0.000 1.048 9 G HN 0.926 nan 8.290 nan 0.000 0.547 10 K N -0.280 120.154 120.400 0.056 0.000 2.025 10 K HA 0.121 4.441 4.320 -0.000 0.000 0.211 10 K C 0.403 177.020 176.600 0.029 0.000 1.029 10 K CA 0.557 56.877 56.287 0.055 0.000 0.948 10 K CB -0.171 32.364 32.500 0.057 0.000 0.768 10 K HN 0.205 nan 8.250 nan 0.000 0.446 11 K N 2.457 122.868 120.400 0.019 0.000 2.292 11 K HA 0.119 4.439 4.320 -0.000 0.000 0.290 11 K C -1.074 175.514 176.600 -0.020 0.000 1.083 11 K CA -0.167 56.121 56.287 0.002 0.000 0.918 11 K CB 0.247 32.746 32.500 -0.001 0.000 1.089 11 K HN 0.479 nan 8.250 nan 0.000 0.473 12 N N 0.624 119.312 118.700 -0.019 0.000 5.219 12 N HA -0.195 4.545 4.740 -0.000 0.000 0.370 12 N C -0.722 174.763 175.510 -0.042 0.000 1.619 12 N CA -0.089 52.942 53.050 -0.031 0.000 2.632 12 N CB -0.448 38.014 38.487 -0.042 0.000 0.520 12 N HN 0.378 nan 8.380 nan 0.000 0.698 13 L N 0.402 121.601 121.223 -0.040 0.000 2.642 13 L HA 0.730 5.070 4.340 -0.000 0.000 0.229 13 L C 0.892 177.717 176.870 -0.075 0.000 1.179 13 L CA 0.079 54.892 54.840 -0.044 0.000 0.834 13 L CB 0.975 43.020 42.059 -0.024 0.000 1.515 13 L HN 0.655 nan 8.230 nan 0.000 0.512 14 V N -3.027 116.856 119.914 -0.052 0.000 6.419 14 V HA 0.507 4.627 4.120 -0.000 0.000 0.291 14 V C 1.028 177.175 176.094 0.089 0.000 1.611 14 V CA 0.006 62.283 62.300 -0.038 0.000 0.789 14 V CB -0.490 31.131 31.823 -0.337 0.000 1.672 14 V HN 1.584 nan 8.190 nan 0.000 0.393 15 V N -1.137 118.935 119.914 0.264 0.000 0.690 15 V HA -0.343 3.777 4.120 -0.000 0.000 0.092 15 V C 0.501 176.634 176.094 0.065 0.000 0.781 15 V CA 0.871 63.253 62.300 0.136 0.000 3.099 15 V CB -2.537 29.314 31.823 0.047 0.000 0.189 15 V HN 1.972 nan 8.190 nan 0.000 0.087 16 N N 1.430 120.144 118.700 0.023 0.000 2.356 16 N HA -0.100 4.640 4.740 -0.000 0.000 0.346 16 N C 0.004 175.523 175.510 0.015 0.000 1.227 16 N CA 1.318 54.374 53.050 0.010 0.000 0.765 16 N CB -0.317 38.174 38.487 0.005 0.000 1.007 16 N HN 1.097 nan 8.380 nan 0.000 0.536 17 S N 0.112 115.816 115.700 0.006 0.000 3.137 17 S HA 0.823 5.293 4.470 -0.000 0.000 0.292 17 S C 0.041 174.642 174.600 0.002 0.000 1.041 17 S CA -0.397 57.808 58.200 0.007 0.000 0.956 17 S CB 1.568 64.772 63.200 0.006 0.000 1.360 17 S HN 0.514 nan 8.310 nan 0.000 0.690 18 V N -0.659 119.256 119.914 0.002 0.000 3.181 18 V HA 0.681 4.801 4.120 -0.000 0.000 0.308 18 V C -0.115 175.979 176.094 -0.001 0.000 1.214 18 V CA -1.510 60.791 62.300 0.000 0.000 1.053 18 V CB 0.863 32.687 31.823 0.001 0.000 1.069 18 V HN 1.047 nan 8.190 nan 0.000 0.441 19 I N -0.387 120.182 120.570 -0.001 0.000 3.094 19 I HA 0.320 4.490 4.170 -0.000 0.000 0.291 19 I C 0.175 176.292 176.117 -0.001 0.000 1.250 19 I CA 0.100 61.398 61.300 -0.002 0.000 1.401 19 I CB 0.222 38.221 38.000 -0.002 0.000 1.343 19 I HN 0.983 nan 8.210 nan 0.000 0.599 20 R N 5.125 125.624 120.500 -0.002 0.000 2.468 20 R HA 0.472 4.812 4.340 -0.000 0.000 0.302 20 R C -0.871 175.428 176.300 -0.001 0.000 1.041 20 R CA -0.707 55.392 56.100 -0.001 0.000 0.899 20 R CB 0.992 31.291 30.300 -0.002 0.000 1.167 20 R HN 0.818 nan 8.270 nan 0.000 0.483 21 R N 1.409 121.909 120.500 -0.001 0.000 2.546 21 R HA 0.549 4.889 4.340 -0.000 0.000 0.266 21 R C -0.107 176.193 176.300 -0.000 0.000 1.086 21 R CA -0.591 55.508 56.100 -0.001 0.000 1.160 21 R CB 1.397 31.697 30.300 -0.000 0.000 1.138 21 R HN 0.687 nan 8.270 nan 0.000 0.567 22 G N 1.211 110.011 108.800 -0.000 0.000 2.417 22 G HA2 0.210 4.170 3.960 -0.000 0.000 0.282 22 G HA3 0.210 4.170 3.960 -0.000 0.000 0.282 22 G C -1.050 173.850 174.900 -0.000 0.000 1.388 22 G CA -0.754 44.346 45.100 -0.000 0.000 1.276 22 G HN 0.531 nan 8.290 nan 0.000 0.602 23 K N 1.078 121.478 120.400 -0.000 0.000 2.109 23 K HA 0.912 5.232 4.320 -0.000 0.000 0.243 23 K C -0.135 176.465 176.600 0.000 0.000 1.006 23 K CA -0.565 55.721 56.287 -0.000 0.000 0.917 23 K CB 2.178 34.678 32.500 0.000 0.000 1.081 23 K HN 0.674 nan 8.250 nan 0.000 0.468 24 A N 0.536 123.356 122.820 0.000 0.000 2.564 24 A HA 0.537 4.857 4.320 -0.000 0.000 0.288 24 A C -0.414 177.170 177.584 0.000 0.000 1.164 24 A CA -0.756 51.281 52.037 0.000 0.000 0.712 24 A CB 1.205 20.205 19.000 -0.000 0.000 1.303 24 A HN 0.894 nan 8.150 nan 0.000 0.418 25 R N -1.754 118.746 120.500 0.000 0.000 3.977 25 R HA -0.197 4.143 4.340 -0.000 0.000 0.428 25 R C 0.674 176.975 176.300 0.000 0.000 1.079 25 R CA 0.707 56.807 56.100 0.000 0.000 1.269 25 R CB -2.255 28.045 30.300 0.000 0.000 1.856 25 R HN 1.910 nan 8.270 nan 0.000 0.551 26 A N 2.414 125.234 122.820 0.000 0.000 2.581 26 A HA 0.128 4.448 4.320 -0.000 0.000 0.257 26 A C -0.071 177.514 177.584 0.001 0.000 1.022 26 A CA 1.274 53.312 52.037 0.000 0.000 0.812 26 A CB -0.287 18.713 19.000 0.001 0.000 0.918 26 A HN 0.424 nan 8.150 nan 0.000 0.516 27 D N 0.000 120.400 120.400 0.001 0.000 6.041 27 D HA 0.139 4.779 4.640 -0.000 0.000 0.239 27 D C 0.153 176.453 176.300 0.001 0.000 1.667 27 D CA 1.670 55.670 54.000 0.001 0.000 1.478 27 D CB -1.031 39.770 40.800 0.001 0.000 0.683 27 D HN 1.094 nan 8.370 nan 0.000 0.375 28 G N 0.366 109.166 108.800 0.000 0.000 2.798 28 G HA2 0.734 4.694 3.960 -0.000 0.000 0.286 28 G HA3 0.734 4.694 3.960 -0.000 0.000 0.286 28 G C 0.496 175.397 174.900 0.000 0.000 1.389 28 G CA -0.434 44.666 45.100 0.000 0.000 0.894 28 G HN 0.897 nan 8.290 nan 0.000 0.488 29 G N -0.818 107.982 108.800 0.000 0.000 2.851 29 G HA2 0.279 4.239 3.960 -0.000 0.000 0.313 29 G HA3 0.279 4.239 3.960 -0.000 0.000 0.313 29 G C 1.225 176.125 174.900 0.000 0.000 0.375 29 G CA 1.010 46.110 45.100 0.000 0.000 1.254 29 G HN 1.635 nan 8.290 nan 0.000 0.220 30 V N 1.064 120.978 119.914 0.000 0.000 0.735 30 V HA -0.273 3.847 4.120 -0.000 0.000 0.053 30 V C 1.519 177.613 176.094 0.000 0.000 2.562 30 V CA 2.811 65.111 62.300 0.000 0.000 3.564 30 V CB -1.438 30.385 31.823 0.000 0.000 1.229 30 V HN 2.168 nan 8.190 nan 0.000 1.090 31 G N -0.910 107.891 108.800 0.000 0.000 2.596 31 G HA2 0.542 4.502 3.960 -0.000 0.000 0.300 31 G HA3 0.542 4.502 3.960 -0.000 0.000 0.300 31 G C -0.145 174.756 174.900 0.000 0.000 1.370 31 G CA -0.089 45.011 45.100 0.000 0.000 1.170 31 G HN 0.367 nan 8.290 nan 0.000 0.594 32 R N 2.036 122.536 120.500 0.000 0.000 1.240 32 R HA 0.273 4.613 4.340 -0.000 0.000 0.091 32 R C 0.729 177.029 176.300 0.000 0.000 0.586 32 R CA 0.454 56.555 56.100 0.000 0.000 1.956 32 R CB -0.432 29.868 30.300 0.000 0.000 0.524 32 R HN 0.342 nan 8.270 nan 0.000 0.749 33 K N -0.453 119.947 120.400 0.000 0.000 2.313 33 K HA 0.222 4.542 4.320 -0.000 0.000 0.197 33 K C 0.722 177.322 176.600 0.000 0.000 1.061 33 K CA 0.714 57.001 56.287 0.000 0.000 0.980 33 K CB 0.458 32.958 32.500 0.000 0.000 0.888 33 K HN 0.658 nan 8.250 nan 0.000 0.502 34 T N -1.508 113.046 114.554 0.000 0.000 2.677 34 T HA 0.033 4.383 4.350 -0.000 0.000 0.249 34 T C -1.603 173.097 174.700 0.000 0.000 2.199 34 T CA -0.455 61.645 62.100 0.000 0.000 0.942 34 T CB 0.406 69.274 68.868 -0.000 0.000 2.325 34 T HN -0.113 nan 8.240 nan 0.000 0.373 35 T N 1.381 115.935 114.554 0.000 0.000 2.934 35 T HA 0.615 4.965 4.350 -0.000 0.000 0.328 35 T C 0.193 174.893 174.700 -0.000 0.000 1.068 35 T CA 0.119 62.219 62.100 0.000 0.000 1.018 35 T CB 0.360 69.228 68.868 0.000 0.000 1.009 35 T HN 0.901 nan 8.240 nan 0.000 0.471 36 G N 3.167 111.967 108.800 -0.000 0.000 2.467 36 G HA2 0.602 4.562 3.960 -0.000 0.000 0.257 36 G HA3 0.602 4.562 3.960 -0.000 0.000 0.257 36 G C -0.189 174.711 174.900 -0.000 0.000 1.227 36 G CA -0.491 44.609 45.100 -0.000 0.000 0.835 36 G HN 0.737 nan 8.290 nan 0.000 0.556 37 I N 0.221 120.790 120.570 -0.000 0.000 2.577 37 I HA 0.484 4.654 4.170 -0.000 0.000 0.305 37 I C 1.044 177.160 176.117 -0.001 0.000 0.986 37 I CA -0.713 60.587 61.300 -0.000 0.000 1.189 37 I CB 2.334 40.334 38.000 -0.001 0.000 1.355 37 I HN 0.616 nan 8.210 nan 0.000 0.476 38 T N -1.271 113.283 114.554 -0.001 0.000 3.186 38 T HA 0.307 4.657 4.350 -0.000 0.000 0.292 38 T C 0.638 175.338 174.700 -0.001 0.000 0.915 38 T CA -0.393 61.706 62.100 -0.001 0.000 0.902 38 T CB 0.237 69.104 68.868 -0.001 0.000 1.192 38 T HN 0.532 nan 8.240 nan 0.000 0.563 39 K N 1.329 121.728 120.400 -0.001 0.000 4.259 39 K HA 0.579 4.899 4.320 -0.000 0.000 0.182 39 K C -0.366 176.233 176.600 -0.002 0.000 1.151 39 K CA -0.925 55.361 56.287 -0.001 0.000 1.809 39 K CB 0.220 32.720 32.500 -0.001 0.000 2.506 39 K HN 0.088 nan 8.250 nan 0.000 0.516 40 R N 0.658 121.157 120.500 -0.002 0.000 1.827 40 R HA -0.166 4.174 4.340 -0.000 0.000 0.385 40 R C -0.268 176.031 176.300 -0.002 0.000 1.215 40 R CA 0.354 56.453 56.100 -0.002 0.000 0.985 40 R CB -1.120 29.179 30.300 -0.002 0.000 2.989 40 R HN 0.460 nan 8.270 nan 0.000 0.489 41 V N 0.086 119.999 119.914 -0.003 0.000 5.433 41 V HA 0.663 4.783 4.120 -0.000 0.000 0.113 41 V C -0.148 175.944 176.094 -0.004 0.000 0.910 41 V CA 0.688 62.986 62.300 -0.003 0.000 1.337 41 V CB 0.723 32.544 31.823 -0.004 0.000 2.216 41 V HN 0.724 nan 8.190 nan 0.000 0.473 42 Q N -0.732 119.065 119.800 -0.004 0.000 3.017 42 Q HA 0.543 4.883 4.340 -0.000 0.000 0.202 42 Q C -1.404 174.592 176.000 -0.006 0.000 1.020 42 Q CA -0.310 55.490 55.803 -0.005 0.000 1.058 42 Q CB 1.482 30.217 28.738 -0.005 0.000 2.095 42 Q HN 0.751 nan 8.270 nan 0.000 0.536 43 R N 0.504 121.000 120.500 -0.007 0.000 2.810 43 R HA 0.966 5.306 4.340 -0.000 0.000 0.266 43 R C -1.659 174.635 176.300 -0.010 0.000 1.061 43 R CA -0.598 55.497 56.100 -0.009 0.000 0.943 43 R CB 2.009 32.304 30.300 -0.008 0.000 1.237 43 R HN 0.508 nan 8.270 nan 0.000 0.459 44 A N 1.055 123.866 122.820 -0.015 0.000 2.449 44 A HA 0.626 4.946 4.320 -0.000 0.000 0.302 44 A C -1.668 175.900 177.584 -0.027 0.000 1.048 44 A CA -0.886 51.139 52.037 -0.018 0.000 0.708 44 A CB 1.453 20.437 19.000 -0.027 0.000 1.274 44 A HN 0.621 nan 8.150 nan 0.000 0.410 45 N N 1.781 120.470 118.700 -0.019 0.000 2.399 45 N HA 0.629 5.369 4.740 -0.000 0.000 0.280 45 N C -0.412 175.042 175.510 -0.094 0.000 1.008 45 N CA -0.353 52.679 53.050 -0.030 0.000 0.894 45 N CB 1.529 40.027 38.487 0.019 0.000 1.273 45 N HN 0.596 nan 8.380 nan 0.000 0.486 46 L N 1.430 122.486 121.223 -0.280 0.000 2.935 46 L HA 0.587 4.927 4.340 -0.000 0.000 0.214 46 L C 0.966 177.114 176.870 -1.204 0.000 1.574 46 L CA -0.716 53.599 54.840 -0.875 0.000 1.628 46 L CB 0.432 42.180 42.059 -0.519 0.000 2.455 46 L HN 0.563 nan 8.230 nan 0.000 0.578 47 H N -1.572 117.522 119.070 0.039 0.000 5.302 47 H HA 0.439 4.995 4.556 -0.000 0.000 0.140 47 H C -0.796 174.634 175.328 0.170 0.000 1.313 47 H CA -0.497 55.604 56.048 0.088 0.000 0.193 47 H CB 1.476 31.290 29.762 0.087 0.000 1.673 47 H HN 0.350 nan 8.280 nan 0.000 0.218 48 K N 0.586 121.258 120.400 0.454 0.000 2.826 48 K HA 0.294 4.614 4.320 -0.000 0.000 0.292 48 K C -1.691 175.250 176.600 0.569 0.000 0.946 48 K CA -0.301 56.297 56.287 0.518 0.000 0.717 48 K CB 2.175 34.816 32.500 0.235 0.000 1.366 48 K HN 0.563 nan 8.250 nan 0.000 0.357 49 K N 0.008 120.419 120.400 0.018 0.000 2.578 49 K HA 0.813 5.133 4.320 -0.000 0.000 0.287 49 K C -2.086 174.332 176.600 -0.302 0.000 1.010 49 K CA -0.793 55.300 56.287 -0.322 0.000 0.889 49 K CB 2.040 33.745 32.500 -1.326 0.000 1.514 49 K HN 0.637 nan 8.250 nan 0.000 0.424 50 A N 1.562 124.227 122.820 -0.259 0.000 2.566 50 A HA 0.530 4.850 4.320 -0.000 0.000 0.297 50 A C -1.228 176.260 177.584 -0.161 0.000 1.059 50 A CA -0.938 50.993 52.037 -0.176 0.000 0.691 50 A CB 0.837 19.783 19.000 -0.090 0.000 1.282 50 A HN 0.664 nan 8.150 nan 0.000 0.401 51 I N 2.670 123.158 120.570 -0.137 0.000 2.533 51 I HA 0.286 4.456 4.170 -0.000 0.000 0.284 51 I C 0.707 176.786 176.117 -0.063 0.000 1.109 51 I CA -0.001 61.236 61.300 -0.103 0.000 1.412 51 I CB 0.313 38.261 38.000 -0.086 0.000 1.396 51 I HN 0.599 nan 8.210 nan 0.000 0.543 52 R N 5.178 125.650 120.500 -0.047 0.000 3.176 52 R HA 0.679 5.019 4.340 -0.000 0.000 0.247 52 R C -1.053 175.236 176.300 -0.017 0.000 1.382 52 R CA -0.910 55.175 56.100 -0.026 0.000 1.040 52 R CB 1.335 31.627 30.300 -0.014 0.000 1.426 52 R HN 0.768 nan 8.270 nan 0.000 0.485 53 E N 0.244 120.439 120.200 -0.008 0.000 2.418 53 E HA 0.151 4.501 4.350 -0.000 0.000 0.283 53 E C -1.526 175.073 176.600 -0.002 0.000 1.178 53 E CA -0.732 55.666 56.400 -0.003 0.000 0.929 53 E CB 0.510 30.206 29.700 -0.007 0.000 1.177 53 E HN 0.464 nan 8.360 nan 0.000 0.429 54 N N -0.212 118.490 118.700 0.003 0.000 2.831 54 N HA 0.447 5.187 4.740 -0.000 0.000 0.276 54 N C 1.010 176.522 175.510 0.003 0.000 1.416 54 N CA 0.538 53.589 53.050 0.003 0.000 0.799 54 N CB 1.680 40.172 38.487 0.009 0.000 1.554 54 N HN 0.916 nan 8.380 nan 0.000 0.541 55 G N 0.037 108.838 108.800 0.003 0.000 3.403 55 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.226 55 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.226 55 G C 0.025 174.926 174.900 0.001 0.000 1.312 55 G CA 1.965 47.067 45.100 0.003 0.000 1.060 55 G HN 1.035 nan 8.290 nan 0.000 0.574 56 Q N -2.228 117.572 119.800 0.001 0.000 2.847 56 Q HA 0.535 4.875 4.340 -0.000 0.000 0.333 56 Q C -0.540 175.459 176.000 -0.002 0.000 0.779 56 Q CA -0.643 55.159 55.803 -0.001 0.000 0.863 56 Q CB 0.978 29.716 28.738 -0.000 0.000 1.346 56 Q HN 0.558 nan 8.270 nan 0.000 0.498 57 V N 1.050 120.961 119.914 -0.004 0.000 2.788 57 V HA 0.091 4.211 4.120 -0.000 0.000 0.307 57 V C 0.308 176.399 176.094 -0.004 0.000 1.069 57 V CA 0.871 63.167 62.300 -0.007 0.000 1.173 57 V CB 0.254 32.072 31.823 -0.008 0.000 0.925 57 V HN 0.619 nan 8.190 nan 0.000 0.492 58 K N 1.111 121.506 120.400 -0.008 0.000 1.707 58 K HA 0.634 4.954 4.320 -0.000 0.000 0.288 58 K C 0.358 176.946 176.600 -0.019 0.000 0.837 58 K CA 0.113 56.396 56.287 -0.006 0.000 0.495 58 K CB 1.826 34.328 32.500 0.003 0.000 2.907 58 K HN 0.759 nan 8.250 nan 0.000 1.026 59 T N -2.523 112.015 114.554 -0.026 0.000 3.732 59 T HA 0.064 4.414 4.350 -0.000 0.000 0.210 59 T C 0.088 174.740 174.700 -0.080 0.000 0.738 59 T CA 0.186 62.248 62.100 -0.064 0.000 1.029 59 T CB -1.150 67.675 68.868 -0.071 0.000 0.902 59 T HN 0.981 nan 8.240 nan 0.000 0.336 60 V N -0.348 119.538 119.914 -0.047 0.000 3.873 60 V HA -0.167 3.953 4.120 -0.000 0.000 0.549 60 V C -0.015 176.029 176.094 -0.084 0.000 0.709 60 V CA -0.225 62.082 62.300 0.012 0.000 2.119 60 V CB -1.171 30.692 31.823 0.066 0.000 2.498 60 V HN 0.782 nan 8.190 nan 0.000 0.523 61 W N 2.974 124.287 121.300 0.022 0.000 2.150 61 W HA 0.694 5.354 4.660 -0.000 0.000 0.341 61 W C 0.265 176.799 176.519 0.025 0.000 1.276 61 W CA 0.088 57.451 57.345 0.030 0.000 1.238 61 W CB 0.610 30.097 29.460 0.045 0.000 1.128 61 W HN 0.845 nan 8.180 nan 0.000 0.581 62 L N 2.559 123.880 121.223 0.164 0.000 2.482 62 L HA 0.375 4.715 4.340 -0.000 0.000 0.269 62 L C -0.472 176.477 176.870 0.131 0.000 0.967 62 L CA -0.561 54.343 54.840 0.106 0.000 0.851 62 L CB 1.386 43.461 42.059 0.028 0.000 1.242 62 L HN 0.346 nan 8.230 nan 0.000 0.404 63 S N 3.150 118.913 115.700 0.105 0.000 2.499 63 S HA 0.543 5.013 4.470 -0.000 0.000 0.275 63 S C 1.442 176.080 174.600 0.062 0.000 1.257 63 S CA -0.172 58.077 58.200 0.081 0.000 1.050 63 S CB 1.463 64.648 63.200 -0.025 0.000 0.937 63 S HN 0.908 nan 8.310 nan 0.000 0.490 64 A N 3.982 126.849 122.820 0.079 0.000 1.887 64 A HA -0.315 4.005 4.320 -0.000 0.000 0.225 64 A C 1.527 179.136 177.584 0.041 0.000 1.464 64 A CA 2.450 54.521 52.037 0.058 0.000 0.717 64 A CB -1.521 17.516 19.000 0.063 0.000 0.848 64 A HN 0.820 nan 8.150 nan 0.000 0.477 65 N N -0.136 118.583 118.700 0.031 0.000 2.719 65 N HA 0.279 5.019 4.740 -0.000 0.000 0.207 65 N C 0.512 176.033 175.510 0.019 0.000 1.551 65 N CA 0.897 53.958 53.050 0.019 0.000 0.914 65 N CB 0.012 38.501 38.487 0.004 0.000 1.215 65 N HN 0.625 nan 8.380 nan 0.000 0.480 66 A N -1.126 121.714 122.820 0.033 0.000 1.660 66 A HA 0.178 4.498 4.320 -0.000 0.000 0.204 66 A C 1.373 178.991 177.584 0.057 0.000 1.880 66 A CA -0.339 51.725 52.037 0.046 0.000 1.437 66 A CB -0.327 18.695 19.000 0.037 0.000 1.444 66 A HN 0.233 nan 8.150 nan 0.000 0.360 67 L N 0.209 121.459 121.223 0.045 0.000 2.376 67 L HA 0.087 4.427 4.340 -0.000 0.000 0.219 67 L C 2.298 179.189 176.870 0.035 0.000 1.133 67 L CA 1.686 56.548 54.840 0.035 0.000 0.816 67 L CB -0.130 41.945 42.059 0.026 0.000 0.933 67 L HN 0.522 nan 8.230 nan 0.000 0.449 68 R N -1.235 119.290 120.500 0.041 0.000 2.055 68 R HA -0.104 4.236 4.340 -0.000 0.000 0.226 68 R C 2.031 178.367 176.300 0.060 0.000 1.135 68 R CA 1.763 57.888 56.100 0.041 0.000 0.959 68 R CB -0.434 29.888 30.300 0.037 0.000 0.854 68 R HN 0.146 nan 8.270 nan 0.000 0.431 69 T N 0.905 115.508 114.554 0.082 0.000 2.977 69 T HA -0.029 4.321 4.350 -0.000 0.000 0.271 69 T C 1.455 176.269 174.700 0.190 0.000 1.105 69 T CA 0.839 63.030 62.100 0.150 0.000 1.116 69 T CB 0.026 68.976 68.868 0.137 0.000 0.878 69 T HN 0.173 nan 8.240 nan 0.000 0.509 70 L N 0.578 121.864 121.223 0.106 0.000 2.316 70 L HA 0.029 4.369 4.340 -0.000 0.000 0.207 70 L C 2.696 179.567 176.870 0.002 0.000 1.070 70 L CA 0.744 55.616 54.840 0.054 0.000 0.820 70 L CB -0.263 41.824 42.059 0.047 0.000 0.992 70 L HN 0.317 nan 8.230 nan 0.000 0.466 71 S N -0.168 115.541 115.700 0.015 0.000 2.407 71 S HA -0.183 4.287 4.470 -0.000 0.000 0.235 71 S C 1.524 176.117 174.600 -0.010 0.000 1.036 71 S CA 0.904 59.104 58.200 0.001 0.000 1.013 71 S CB -0.199 63.007 63.200 0.010 0.000 0.820 71 S HN 0.263 nan 8.310 nan 0.000 0.476 72 K N 1.590 121.989 120.400 -0.002 0.000 3.844 72 K HA 0.419 4.739 4.320 -0.000 0.000 0.187 72 K C 1.162 177.711 176.600 -0.085 0.000 1.145 72 K CA 0.308 56.587 56.287 -0.014 0.000 1.712 72 K CB -1.235 31.284 32.500 0.032 0.000 2.385 72 K HN 0.298 nan 8.250 nan 0.000 0.570 73 G N 4.148 112.878 108.800 -0.117 0.000 2.365 73 G HA2 0.223 4.183 3.960 -0.000 0.000 0.249 73 G HA3 0.223 4.183 3.960 -0.000 0.000 0.249 73 G C -2.330 172.137 174.900 -0.722 0.000 1.288 73 G CA -0.579 44.304 45.100 -0.361 0.000 0.887 73 G HN 0.129 nan 8.290 nan 0.000 0.524 74 P HA 0.263 nan 4.420 nan 0.000 0.282 74 P C -1.478 175.377 177.300 -0.741 0.000 1.249 74 P CA -0.482 62.327 63.100 -0.484 0.000 0.806 74 P CB 1.029 32.595 31.700 -0.223 0.000 0.984 75 Y N 1.701 122.002 120.300 0.001 0.000 2.594 75 Y HA 0.268 4.818 4.550 -0.000 0.000 0.338 75 Y C 1.243 177.144 175.900 0.002 0.000 1.019 75 Y CA -0.490 57.610 58.100 0.001 0.000 1.306 75 Y CB 1.348 39.808 38.460 0.001 0.000 1.094 75 Y HN 0.450 nan 8.280 nan 0.000 0.534 76 K N -0.150 120.306 120.400 0.092 0.000 3.376 76 K HA -0.182 4.138 4.320 -0.000 0.000 0.326 76 K C 0.693 177.316 176.600 0.038 0.000 0.744 76 K CA 1.360 57.683 56.287 0.060 0.000 1.436 76 K CB -1.240 31.304 32.500 0.073 0.000 1.298 76 K HN 0.766 nan 8.250 nan 0.000 0.463 77 G N 0.717 109.543 108.800 0.044 0.000 2.452 77 G HA2 0.629 4.589 3.960 -0.000 0.000 0.324 77 G HA3 0.629 4.589 3.960 -0.000 0.000 0.324 77 G C -1.218 173.680 174.900 -0.004 0.000 1.214 77 G CA -0.495 44.620 45.100 0.025 0.000 0.947 77 G HN 0.063 nan 8.290 nan 0.000 0.478 78 I N 1.534 122.097 120.570 -0.011 0.000 2.404 78 I HA 0.343 4.513 4.170 -0.000 0.000 0.293 78 I C 0.381 176.487 176.117 -0.019 0.000 0.992 78 I CA -0.888 60.396 61.300 -0.026 0.000 1.149 78 I CB 1.630 39.612 38.000 -0.029 0.000 1.315 78 I HN 0.498 nan 8.210 nan 0.000 0.446 79 E N 0.000 120.186 120.200 -0.024 0.000 2.725 79 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 79 E CA 0.000 56.388 56.400 -0.019 0.000 0.976 79 E CB 0.000 29.687 29.700 -0.021 0.000 0.812 79 E HN 0.000 nan 8.360 nan 0.000 0.440