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 2zcb_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEGIAADQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN IQKESTLHLV LRLR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.000 1 M C 0.000 176.224 176.300 -0.127 0.000 0.000 1 M CA 0.000 55.248 55.300 -0.086 0.000 0.000 1 M CB 0.000 32.549 32.600 -0.085 0.000 0.000 2 Q N 2.290 121.988 119.800 -0.171 0.000 2.316 2 Q HA 0.858 -0.750 4.340 -9.913 0.000 0.264 2 Q C -1.573 174.171 176.000 -0.427 0.000 0.987 2 Q CA -0.836 54.797 55.803 -0.284 0.000 0.852 2 Q CB 1.988 30.556 28.738 -0.283 0.000 1.287 2 Q HN 0.715 nan 8.270 nan 0.000 0.448 3 I N -0.752 119.520 120.570 -0.498 0.000 3.002 3 I HA 0.657 -1.121 4.170 -9.913 0.000 0.310 3 I C -1.406 174.312 176.117 -0.665 0.000 1.087 3 I CA -1.248 59.748 61.300 -0.506 0.000 1.017 3 I CB 1.894 39.741 38.000 -0.256 0.000 1.226 3 I HN 0.457 nan 8.210 nan 0.000 0.443 4 F N 2.247 122.165 119.950 -0.052 0.000 2.508 4 F HA 0.706 -0.715 4.527 -9.914 0.000 0.325 4 F C -0.346 175.409 175.800 -0.076 0.000 1.090 4 F CA -1.053 56.915 58.000 -0.053 0.000 0.945 4 F CB 2.247 41.220 39.000 -0.045 0.000 1.156 4 F HN 0.098 nan 8.300 nan 0.000 0.463 5 V N 2.903 122.883 119.914 0.109 0.000 2.409 5 V HA 0.327 -1.501 4.120 -9.913 0.000 0.290 5 V C -0.422 175.677 176.094 0.009 0.000 1.017 5 V CA -1.198 61.112 62.300 0.017 0.000 0.841 5 V CB 1.488 33.312 31.823 0.003 0.000 1.003 5 V HN 0.649 nan 8.190 nan 0.000 0.426 6 K N 2.876 123.239 120.400 -0.061 0.000 2.172 6 K HA 0.628 -1.000 4.320 -9.913 0.000 0.276 6 K C 0.369 176.986 176.600 0.028 0.000 1.013 6 K CA -0.341 55.930 56.287 -0.027 0.000 0.913 6 K CB 1.750 34.210 32.500 -0.068 0.000 1.055 6 K HN 0.858 nan 8.250 nan 0.000 0.461 7 T N -1.239 113.341 114.554 0.042 0.000 2.919 7 T HA 0.313 -1.285 4.350 -9.913 0.000 0.282 7 T C 1.293 176.025 174.700 0.053 0.000 1.020 7 T CA -0.931 61.197 62.100 0.048 0.000 0.994 7 T CB 0.531 69.418 68.868 0.032 0.000 1.180 7 T HN 0.439 nan 8.240 nan 0.000 0.566 8 L N 0.610 121.859 121.223 0.043 0.000 2.275 8 L HA 0.036 -1.572 4.340 -9.913 0.000 0.215 8 L C 2.736 179.622 176.870 0.026 0.000 1.119 8 L CA 1.442 56.302 54.840 0.034 0.000 0.790 8 L CB -0.884 41.191 42.059 0.026 0.000 0.919 8 L HN 0.976 nan 8.230 nan 0.000 0.443 9 T N -4.215 110.353 114.554 0.024 0.000 3.107 9 T HA 0.282 -1.316 4.350 -9.913 0.000 0.249 9 T C 1.418 176.129 174.700 0.018 0.000 1.096 9 T CA 0.449 62.559 62.100 0.018 0.000 1.012 9 T CB 0.660 69.537 68.868 0.015 0.000 0.977 9 T HN 0.441 nan 8.240 nan 0.000 0.527 10 G N 1.201 110.015 108.800 0.023 0.000 2.175 10 G HA2 -0.209 -2.197 3.960 -9.913 0.000 0.244 10 G HA3 -0.209 -2.197 3.960 -9.913 0.000 0.244 10 G C -0.016 174.893 174.900 0.016 0.000 0.982 10 G CA -0.088 45.025 45.100 0.021 0.000 0.641 10 G HN 0.632 nan 8.290 nan 0.000 0.527 11 K N 0.369 120.780 120.400 0.018 0.000 2.126 11 K HA 0.566 -1.062 4.320 -9.913 0.000 0.257 11 K C -0.314 176.297 176.600 0.019 0.000 1.007 11 K CA 0.091 56.388 56.287 0.016 0.000 0.928 11 K CB 0.840 33.351 32.500 0.018 0.000 1.013 11 K HN 0.075 nan 8.250 nan 0.000 0.473 12 T N 2.305 116.871 114.554 0.021 0.000 2.815 12 T HA 0.400 -1.198 4.350 -9.913 0.000 0.289 12 T C -0.123 174.625 174.700 0.079 0.000 1.000 12 T CA -0.597 61.525 62.100 0.037 0.000 0.958 12 T CB 0.334 69.200 68.868 -0.004 0.000 0.944 12 T HN 0.319 nan 8.240 nan 0.000 0.442 13 I N 2.790 123.415 120.570 0.091 0.000 2.353 13 I HA 0.335 -1.443 4.170 -9.913 0.000 0.293 13 I C 0.496 176.687 176.117 0.123 0.000 0.992 13 I CA -0.586 60.763 61.300 0.082 0.000 1.268 13 I CB 1.428 39.451 38.000 0.039 0.000 1.387 13 I HN 0.434 nan 8.210 nan 0.000 0.478 14 T N 7.376 121.987 114.554 0.095 0.000 2.767 14 T HA 0.630 -0.967 4.350 -9.913 0.000 0.284 14 T C -0.249 174.406 174.700 -0.075 0.000 0.973 14 T CA -0.429 61.676 62.100 0.008 0.000 0.996 14 T CB 0.834 69.741 68.868 0.066 0.000 0.927 14 T HN 0.283 nan 8.240 nan 0.000 0.456 15 L N 2.454 123.580 121.223 -0.161 0.000 2.381 15 L HA 0.610 -0.998 4.340 -9.913 0.000 0.268 15 L C -0.265 176.515 176.870 -0.150 0.000 0.997 15 L CA -1.164 53.602 54.840 -0.123 0.000 0.818 15 L CB 2.224 44.223 42.059 -0.100 0.000 1.310 15 L HN 0.455 nan 8.230 nan 0.000 0.416 16 E N 2.631 122.769 120.200 -0.103 0.000 2.109 16 E HA 0.558 -1.040 4.350 -9.913 0.000 0.278 16 E C -1.171 175.380 176.600 -0.080 0.000 0.954 16 E CA -0.507 55.836 56.400 -0.096 0.000 0.779 16 E CB 1.367 31.026 29.700 -0.068 0.000 1.093 16 E HN 0.371 nan 8.360 nan 0.000 0.401 17 V N 0.478 120.339 119.914 -0.087 0.000 3.159 17 V HA 0.640 -1.188 4.120 -9.913 0.000 0.308 17 V C -0.324 175.732 176.094 -0.063 0.000 1.190 17 V CA -1.062 61.195 62.300 -0.071 0.000 1.037 17 V CB 1.856 33.632 31.823 -0.078 0.000 1.060 17 V HN 0.639 nan 8.190 nan 0.000 0.437 18 E N 1.591 121.761 120.200 -0.050 0.000 2.248 18 E HA 0.398 -1.199 4.350 -9.913 0.000 0.272 18 E C -2.063 174.511 176.600 -0.044 0.000 1.008 18 E CA -1.840 54.534 56.400 -0.043 0.000 0.856 18 E CB 2.018 31.698 29.700 -0.032 0.000 1.120 18 E HN 0.541 nan 8.360 nan 0.000 0.397 19 P HA -0.151 nan 4.420 nan 0.000 0.216 19 P C 0.583 177.863 177.300 -0.034 0.000 1.150 19 P CA 1.338 64.414 63.100 -0.040 0.000 0.843 19 P CB 0.265 31.945 31.700 -0.033 0.000 0.787 20 S N -1.452 114.230 115.700 -0.029 0.000 2.634 20 S HA 0.053 -1.425 4.470 -9.913 0.000 0.221 20 S C 0.464 175.052 174.600 -0.019 0.000 0.952 20 S CA -0.078 58.107 58.200 -0.024 0.000 0.930 20 S CB -0.697 62.490 63.200 -0.023 0.000 0.780 20 S HN 0.160 nan 8.310 nan 0.000 0.498 21 D N 3.619 124.006 120.400 -0.022 0.000 2.424 21 D HA 0.087 -1.220 4.640 -9.913 0.000 0.244 21 D C 0.740 177.038 176.300 -0.005 0.000 1.134 21 D CA 0.511 54.501 54.000 -0.017 0.000 0.881 21 D CB 1.118 41.902 40.800 -0.027 0.000 1.191 21 D HN 0.307 nan 8.370 nan 0.000 0.445 22 T N -0.162 114.394 114.554 0.003 0.000 2.849 22 T HA 0.159 -1.439 4.350 -9.913 0.000 0.284 22 T C 1.901 176.617 174.700 0.027 0.000 1.004 22 T CA -0.893 61.220 62.100 0.021 0.000 1.021 22 T CB 0.856 69.735 68.868 0.019 0.000 1.013 22 T HN 0.160 nan 8.240 nan 0.000 0.527 23 I N 0.412 121.015 120.570 0.055 0.000 2.286 23 I HA -0.091 -1.869 4.170 -9.913 0.000 0.248 23 I C 2.547 178.677 176.117 0.022 0.000 1.115 23 I CA 1.497 62.822 61.300 0.043 0.000 1.392 23 I CB -1.352 36.690 38.000 0.071 0.000 1.065 23 I HN 0.916 nan 8.210 nan 0.000 0.418 24 E N 1.111 121.326 120.200 0.024 0.000 2.110 24 E HA -0.233 -1.830 4.350 -9.913 0.000 0.193 24 E C 1.878 178.482 176.600 0.006 0.000 0.988 24 E CA 1.266 57.675 56.400 0.015 0.000 0.804 24 E CB 0.115 29.824 29.700 0.016 0.000 0.745 24 E HN 0.380 nan 8.360 nan 0.000 0.458 25 N N -0.062 118.640 118.700 0.003 0.000 2.166 25 N HA -0.133 -1.341 4.740 -9.913 0.000 0.186 25 N C 1.758 177.262 175.510 -0.010 0.000 1.019 25 N CA 1.135 54.182 53.050 -0.004 0.000 0.856 25 N CB -0.253 38.229 38.487 -0.008 0.000 0.993 25 N HN 0.060 nan 8.380 nan 0.000 0.426 26 V N 1.384 121.292 119.914 -0.011 0.000 2.358 26 V HA -0.180 -2.008 4.120 -9.913 0.000 0.246 26 V C 2.057 178.143 176.094 -0.014 0.000 1.047 26 V CA 1.435 63.723 62.300 -0.020 0.000 1.035 26 V CB -0.345 31.462 31.823 -0.027 0.000 0.658 26 V HN 0.314 nan 8.190 nan 0.000 0.452 27 K N 0.361 120.757 120.400 -0.006 0.000 2.147 27 K HA -0.117 -1.744 4.320 -9.913 0.000 0.205 27 K C 2.280 178.878 176.600 -0.003 0.000 1.049 27 K CA 1.399 57.685 56.287 -0.003 0.000 0.936 27 K CB -0.384 32.118 32.500 0.003 0.000 0.722 27 K HN 0.483 nan 8.250 nan 0.000 0.446 28 A N 1.903 124.721 122.820 -0.004 0.000 1.933 28 A HA -0.185 -1.813 4.320 -9.913 0.000 0.218 28 A C 1.858 179.439 177.584 -0.006 0.000 1.175 28 A CA 1.438 53.472 52.037 -0.004 0.000 0.628 28 A CB -0.224 18.773 19.000 -0.004 0.000 0.814 28 A HN 0.189 nan 8.150 nan 0.000 0.444 29 K N -0.466 119.928 120.400 -0.011 0.000 2.097 29 K HA 0.008 -1.620 4.320 -9.913 0.000 0.205 29 K C 1.729 178.323 176.600 -0.010 0.000 1.050 29 K CA 1.395 57.674 56.287 -0.014 0.000 0.938 29 K CB -0.317 32.170 32.500 -0.022 0.000 0.718 29 K HN 0.520 nan 8.250 nan 0.000 0.442 30 I N 1.230 121.795 120.570 -0.009 0.000 2.315 30 I HA -0.284 -2.062 4.170 -9.913 0.000 0.248 30 I C 2.780 178.897 176.117 -0.000 0.000 1.117 30 I CA 1.125 62.422 61.300 -0.004 0.000 1.404 30 I CB -0.203 37.796 38.000 -0.002 0.000 1.071 30 I HN 0.273 nan 8.210 nan 0.000 0.419 31 Q N 0.907 120.707 119.800 -0.001 0.000 2.084 31 Q HA -0.251 -1.858 4.340 -9.913 0.000 0.202 31 Q C 1.614 177.614 176.000 0.001 0.000 0.978 31 Q CA 1.855 57.659 55.803 0.001 0.000 0.844 31 Q CB 0.087 28.826 28.738 0.001 0.000 0.898 31 Q HN 0.444 nan 8.270 nan 0.000 0.426 32 D N 0.022 120.421 120.400 -0.001 0.000 2.144 32 D HA -0.124 -1.431 4.640 -9.913 0.000 0.200 32 D C 1.781 178.081 176.300 -0.000 0.000 0.978 32 D CA 0.860 54.859 54.000 -0.002 0.000 0.833 32 D CB 0.061 40.859 40.800 -0.004 0.000 0.961 32 D HN 0.156 nan 8.370 nan 0.000 0.470 33 K N 0.526 120.926 120.400 -0.000 0.000 2.007 33 K HA -0.045 -1.673 4.320 -9.913 0.000 0.206 33 K C 1.637 178.240 176.600 0.005 0.000 1.047 33 K CA 0.910 57.198 56.287 0.002 0.000 0.937 33 K CB 0.068 32.569 32.500 0.002 0.000 0.718 33 K HN 0.136 nan 8.250 nan 0.000 0.438 34 E N -0.974 119.229 120.200 0.005 0.000 2.489 34 E HA 0.100 -1.498 4.350 -9.913 0.000 0.204 34 E C 0.658 177.261 176.600 0.006 0.000 1.006 34 E CA 0.342 56.746 56.400 0.007 0.000 0.936 34 E CB 0.717 30.422 29.700 0.009 0.000 1.002 34 E HN 0.452 nan 8.360 nan 0.000 0.488 35 G N 2.164 110.967 108.800 0.005 0.000 2.176 35 G HA2 -0.278 -2.266 3.960 -9.913 0.000 0.252 35 G HA3 -0.278 -2.266 3.960 -9.913 0.000 0.252 35 G C 0.164 175.067 174.900 0.005 0.000 1.024 35 G CA 0.282 45.385 45.100 0.004 0.000 0.755 35 G HN 0.244 nan 8.290 nan 0.000 0.507 36 I N 0.989 121.562 120.570 0.006 0.000 2.339 36 I HA 0.571 -1.207 4.170 -9.913 0.000 0.290 36 I C 1.031 177.152 176.117 0.006 0.000 0.994 36 I CA -0.700 60.604 61.300 0.006 0.000 1.191 36 I CB 1.678 39.683 38.000 0.008 0.000 1.343 36 I HN 0.306 nan 8.210 nan 0.000 0.458 37 A N 4.657 127.480 122.820 0.005 0.000 2.567 37 A HA 0.260 -1.368 4.320 -9.913 0.000 0.240 37 A C 1.471 179.058 177.584 0.006 0.000 1.053 37 A CA 0.580 52.620 52.037 0.005 0.000 0.755 37 A CB 0.295 19.298 19.000 0.005 0.000 0.978 37 A HN 0.997 nan 8.150 nan 0.000 0.507 38 A N 2.356 125.179 122.820 0.005 0.000 1.940 38 A HA -0.167 -1.795 4.320 -9.913 0.000 0.219 38 A C 1.649 179.237 177.584 0.007 0.000 1.176 38 A CA 1.903 53.943 52.037 0.006 0.000 0.631 38 A CB -0.497 18.506 19.000 0.005 0.000 0.814 38 A HN 0.949 nan 8.150 nan 0.000 0.446 39 D N -0.542 119.862 120.400 0.007 0.000 2.371 39 D HA -0.145 -1.453 4.640 -9.913 0.000 0.221 39 D C 1.402 177.707 176.300 0.008 0.000 0.986 39 D CA 1.024 55.028 54.000 0.008 0.000 0.899 39 D CB -0.463 40.341 40.800 0.007 0.000 0.902 39 D HN 0.645 nan 8.370 nan 0.000 0.530 40 Q N -0.507 119.297 119.800 0.008 0.000 2.247 40 Q HA 0.139 -1.469 4.340 -9.913 0.000 0.211 40 Q C 0.194 176.200 176.000 0.010 0.000 0.861 40 Q CA -0.131 55.677 55.803 0.008 0.000 0.949 40 Q CB 0.748 29.491 28.738 0.008 0.000 1.115 40 Q HN 0.374 nan 8.270 nan 0.000 0.507 41 Q N 1.058 120.864 119.800 0.010 0.000 2.259 41 Q HA 0.319 -1.288 4.340 -9.913 0.000 0.249 41 Q C -0.451 175.556 176.000 0.011 0.000 0.914 41 Q CA -0.034 55.776 55.803 0.011 0.000 0.904 41 Q CB 0.982 29.726 28.738 0.010 0.000 1.213 41 Q HN -0.126 nan 8.270 nan 0.000 0.428 42 R N 2.484 122.992 120.500 0.014 0.000 2.514 42 R HA 0.477 -1.130 4.340 -9.913 0.000 0.296 42 R C -1.193 175.117 176.300 0.017 0.000 1.012 42 R CA -0.488 55.619 56.100 0.012 0.000 0.897 42 R CB 1.067 31.375 30.300 0.012 0.000 1.184 42 R HN 0.587 nan 8.270 nan 0.000 0.440 43 L N 4.092 125.319 121.223 0.006 0.000 2.325 43 L HA 0.653 -0.955 4.340 -9.913 0.000 0.278 43 L C 0.013 176.887 176.870 0.007 0.000 1.023 43 L CA -0.771 54.076 54.840 0.012 0.000 0.811 43 L CB 1.562 43.615 42.059 -0.009 0.000 1.249 43 L HN 0.417 nan 8.230 nan 0.000 0.431 44 I N 2.141 122.751 120.570 0.065 0.000 2.582 44 I HA 0.411 -1.367 4.170 -9.913 0.000 0.292 44 I C -1.378 174.858 176.117 0.199 0.000 1.066 44 I CA -0.521 60.827 61.300 0.079 0.000 1.053 44 I CB 2.484 40.528 38.000 0.073 0.000 1.241 44 I HN 0.350 nan 8.210 nan 0.000 0.421 45 F N 5.636 125.567 119.950 -0.032 0.000 2.562 45 F HA 0.651 -0.792 4.527 -9.950 0.000 0.319 45 F C 0.494 176.302 175.800 0.014 0.000 1.154 45 F CA -0.674 57.330 58.000 0.005 0.000 0.931 45 F CB 1.724 40.693 39.000 -0.053 0.000 1.198 45 F HN 0.673 nan 8.300 nan 0.000 0.444 46 A N 3.948 126.357 122.820 -0.685 0.000 2.704 46 A HA 0.145 -1.482 4.320 -9.913 0.000 0.299 46 A C 1.662 179.084 177.584 -0.270 0.000 1.507 46 A CA 1.567 53.245 52.037 -0.597 0.000 0.776 46 A CB -2.193 16.244 19.000 -0.940 0.000 1.027 46 A HN 2.770 nan 8.150 nan 0.000 0.475 47 G N -1.919 106.787 108.800 -0.158 0.000 2.155 47 G HA2 -0.295 -2.283 3.960 -9.913 0.000 0.257 47 G HA3 -0.295 -2.283 3.960 -9.913 0.000 0.257 47 G C 0.028 174.892 174.900 -0.060 0.000 0.983 47 G CA 1.150 46.194 45.100 -0.094 0.000 0.676 47 G HN 1.212 nan 8.290 nan 0.000 0.528 48 K N 0.150 120.516 120.400 -0.056 0.000 2.206 48 K HA 0.442 -1.186 4.320 -9.913 0.000 0.264 48 K C 0.135 176.696 176.600 -0.066 0.000 0.967 48 K CA -0.602 55.668 56.287 -0.028 0.000 0.844 48 K CB 1.690 34.202 32.500 0.019 0.000 1.099 48 K HN 0.249 nan 8.250 nan 0.000 0.441 49 Q N 3.787 123.558 119.800 -0.047 0.000 2.295 49 Q HA 0.183 -1.425 4.340 -9.913 0.000 0.259 49 Q C -0.916 175.004 176.000 -0.133 0.000 0.976 49 Q CA -0.371 55.397 55.803 -0.057 0.000 0.923 49 Q CB 0.520 29.252 28.738 -0.011 0.000 1.185 49 Q HN 0.470 nan 8.270 nan 0.000 0.410 50 L N 4.169 125.265 121.223 -0.213 0.000 2.290 50 L HA 0.304 -1.303 4.340 -9.913 0.000 0.284 50 L C 0.031 176.878 176.870 -0.038 0.000 1.078 50 L CA -0.300 54.332 54.840 -0.347 0.000 0.815 50 L CB 0.799 42.617 42.059 -0.401 0.000 1.162 50 L HN 0.564 nan 8.230 nan 0.000 0.435 51 E N 1.975 122.266 120.200 0.151 0.000 2.259 51 E HA 0.032 -1.566 4.350 -9.913 0.000 0.281 51 E C -0.113 176.569 176.600 0.135 0.000 1.027 51 E CA -0.676 55.815 56.400 0.153 0.000 0.838 51 E CB 1.351 31.164 29.700 0.188 0.000 1.066 51 E HN 0.493 nan 8.360 nan 0.000 0.401 52 D N 2.904 123.350 120.400 0.077 0.000 2.133 52 D HA -0.169 -1.477 4.640 -9.913 0.000 0.192 52 D C 1.807 178.143 176.300 0.060 0.000 1.001 52 D CA 1.597 55.631 54.000 0.058 0.000 0.844 52 D CB -0.256 40.566 40.800 0.037 0.000 0.944 52 D HN 0.712 nan 8.370 nan 0.000 0.447 53 G N -0.257 108.578 108.800 0.058 0.000 2.744 53 G HA2 -0.093 -2.080 3.960 -9.913 0.000 0.211 53 G HA3 -0.093 -2.080 3.960 -9.913 0.000 0.211 53 G C 0.869 175.791 174.900 0.038 0.000 1.143 53 G CA -0.068 45.056 45.100 0.040 0.000 0.788 53 G HN 0.041 nan 8.290 nan 0.000 0.534 54 R N 0.228 120.772 120.500 0.073 0.000 2.596 54 R HA 0.445 -1.163 4.340 -9.913 0.000 0.267 54 R C 0.435 176.771 176.300 0.061 0.000 1.026 54 R CA -0.137 55.981 56.100 0.030 0.000 1.087 54 R CB 0.776 31.064 30.300 -0.019 0.000 1.132 54 R HN 0.224 nan 8.270 nan 0.000 0.531 55 T N -2.476 112.072 114.554 -0.009 0.000 2.912 55 T HA 0.312 -1.286 4.350 -9.913 0.000 0.280 55 T C 1.759 176.499 174.700 0.067 0.000 0.989 55 T CA -0.829 61.281 62.100 0.018 0.000 0.995 55 T CB 0.723 69.578 68.868 -0.022 0.000 1.077 55 T HN 0.420 nan 8.240 nan 0.000 0.531 56 L N 1.026 122.276 121.223 0.045 0.000 2.046 56 L HA -0.088 -1.696 4.340 -9.913 0.000 0.208 56 L C 3.188 180.065 176.870 0.011 0.000 1.077 56 L CA 1.753 56.612 54.840 0.032 0.000 0.747 56 L CB -0.779 41.251 42.059 -0.048 0.000 0.896 56 L HN 0.949 nan 8.230 nan 0.000 0.432 57 S N -1.270 114.417 115.700 -0.021 0.000 2.419 57 S HA -0.188 -1.665 4.470 -9.913 0.000 0.233 57 S C 1.532 176.105 174.600 -0.046 0.000 1.016 57 S CA 1.164 59.347 58.200 -0.029 0.000 0.974 57 S CB -0.431 62.749 63.200 -0.033 0.000 0.786 57 S HN 0.359 nan 8.310 nan 0.000 0.492 58 D N 0.793 121.128 120.400 -0.108 0.000 2.221 58 D HA -0.056 -1.364 4.640 -9.913 0.000 0.204 58 D C 0.672 176.782 176.300 -0.316 0.000 0.982 58 D CA 1.081 54.931 54.000 -0.250 0.000 0.857 58 D CB -0.265 40.291 40.800 -0.407 0.000 0.934 58 D HN 0.672 nan 8.370 nan 0.000 0.475 59 Y N -0.297 120.016 120.300 0.023 0.000 2.555 59 Y HA 0.210 4.787 4.550 0.044 0.000 0.259 59 Y C 0.343 176.313 175.900 0.117 0.000 1.179 59 Y CA -0.395 57.756 58.100 0.085 0.000 1.230 59 Y CB -0.249 38.272 38.460 0.101 0.000 1.146 59 Y HN -0.154 nan 8.280 nan 0.000 0.526 60 N N 0.979 119.766 118.700 0.145 0.000 2.735 60 N HA -0.219 -1.427 4.740 -9.913 0.000 0.248 60 N C -0.743 174.806 175.510 0.065 0.000 1.083 60 N CA 0.031 53.154 53.050 0.121 0.000 0.703 60 N CB -0.956 37.636 38.487 0.176 0.000 1.005 60 N HN 0.300 nan 8.380 nan 0.000 0.550 61 I N 1.701 122.193 120.570 -0.130 0.000 2.396 61 I HA 0.022 -1.755 4.170 -9.913 0.000 0.289 61 I C 0.999 176.996 176.117 -0.200 0.000 1.056 61 I CA 0.088 61.118 61.300 -0.449 0.000 1.365 61 I CB 0.649 38.306 38.000 -0.573 0.000 1.407 61 I HN 0.176 nan 8.210 nan 0.000 0.509 62 Q N 6.829 126.549 119.800 -0.134 0.000 2.712 62 Q HA 0.442 -1.165 4.340 -9.913 0.000 0.267 62 Q C -0.725 175.238 176.000 -0.062 0.000 1.062 62 Q CA -1.281 54.487 55.803 -0.059 0.000 0.888 62 Q CB 0.941 29.683 28.738 0.006 0.000 1.374 62 Q HN 0.490 nan 8.270 nan 0.000 0.498 63 K N 0.563 120.941 120.400 -0.038 0.000 2.489 63 K HA -0.068 -1.696 4.320 -9.913 0.000 0.278 63 K C -0.589 176.012 176.600 0.002 0.000 1.000 63 K CA 0.240 56.501 56.287 -0.043 0.000 1.012 63 K CB 0.315 32.801 32.500 -0.022 0.000 0.903 63 K HN 0.699 nan 8.250 nan 0.000 0.485 64 E N -0.595 119.591 120.200 -0.024 0.000 3.801 64 E HA -0.164 -1.762 4.350 -9.913 0.000 0.319 64 E C -0.768 175.981 176.600 0.249 0.000 0.784 64 E CA 1.086 57.587 56.400 0.169 0.000 1.183 64 E CB -2.019 27.827 29.700 0.243 0.000 1.601 64 E HN 0.730 nan 8.360 nan 0.000 0.441 65 S N 0.627 116.385 115.700 0.097 0.000 2.579 65 S HA 0.287 -1.191 4.470 -9.913 0.000 0.275 65 S C 0.432 175.152 174.600 0.200 0.000 1.345 65 S CA 0.238 58.525 58.200 0.145 0.000 1.031 65 S CB 1.038 64.192 63.200 -0.077 0.000 0.892 65 S HN 0.153 nan 8.310 nan 0.000 0.529 66 T N 3.550 118.266 114.554 0.271 0.000 2.779 66 T HA 0.529 -1.069 4.350 -9.913 0.000 0.280 66 T C -0.744 174.038 174.700 0.138 0.000 0.987 66 T CA -0.475 61.731 62.100 0.177 0.000 0.966 66 T CB 0.461 69.385 68.868 0.093 0.000 0.933 66 T HN 0.166 nan 8.240 nan 0.000 0.442 67 L N 3.188 124.408 121.223 -0.006 0.000 2.330 67 L HA 0.541 -1.067 4.340 -9.913 0.000 0.271 67 L C -0.283 176.448 176.870 -0.232 0.000 1.013 67 L CA -0.658 54.181 54.840 -0.001 0.000 0.816 67 L CB 1.382 43.441 42.059 0.001 0.000 1.287 67 L HN 0.658 nan 8.230 nan 0.000 0.435 68 H N 1.426 120.545 119.070 0.081 0.000 2.469 68 H HA 0.608 -0.787 4.556 -9.919 0.000 0.342 68 H C -0.954 174.391 175.328 0.029 0.000 1.115 68 H CA -0.605 55.472 56.048 0.048 0.000 1.204 68 H CB 1.751 31.533 29.762 0.033 0.000 1.492 68 H HN 0.347 nan 8.280 nan 0.000 0.499 69 L N 5.071 126.363 121.223 0.116 0.000 2.265 69 L HA 0.502 -1.106 4.340 -9.913 0.000 0.289 69 L C -0.726 176.185 176.870 0.069 0.000 1.033 69 L CA -0.568 54.313 54.840 0.070 0.000 0.814 69 L CB 0.383 42.466 42.059 0.040 0.000 1.203 69 L HN 0.552 nan 8.230 nan 0.000 0.423 70 V N 3.020 122.965 119.914 0.052 0.000 3.113 70 V HA 0.688 -1.139 4.120 -9.913 0.000 0.316 70 V C -0.418 175.691 176.094 0.024 0.000 1.125 70 V CA -0.996 61.326 62.300 0.036 0.000 1.026 70 V CB 1.841 33.680 31.823 0.027 0.000 1.080 70 V HN 0.686 nan 8.190 nan 0.000 0.444 71 L N 1.041 122.275 121.223 0.018 0.000 2.323 71 L HA 0.787 -0.821 4.340 -9.913 0.000 0.265 71 L C -0.477 176.399 176.870 0.010 0.000 1.012 71 L CA -0.923 53.925 54.840 0.014 0.000 0.820 71 L CB 2.244 44.311 42.059 0.013 0.000 1.334 71 L HN 0.797 nan 8.230 nan 0.000 0.427 72 R N 1.459 121.965 120.500 0.009 0.000 2.407 72 R HA 0.438 -1.170 4.340 -9.913 0.000 0.298 72 R C -0.734 175.570 176.300 0.007 0.000 1.166 72 R CA -0.138 55.967 56.100 0.008 0.000 1.006 72 R CB 0.403 30.708 30.300 0.008 0.000 1.145 72 R HN 0.678 nan 8.270 nan 0.000 0.538 73 L N 3.286 124.513 121.223 0.006 0.000 2.607 73 L HA 0.413 -1.195 4.340 -9.913 0.000 0.228 73 L C 0.248 177.121 176.870 0.005 0.000 1.123 73 L CA -0.325 54.519 54.840 0.006 0.000 0.890 73 L CB -0.256 41.806 42.059 0.005 0.000 1.103 73 L HN 0.642 nan 8.230 nan 0.000 0.468 74 R N 0.000 120.503 120.500 0.005 0.000 0.000 74 R HA 0.000 -1.608 4.340 -9.913 0.000 0.000 74 R CA 0.000 56.103 56.100 0.004 0.000 0.000 74 R CB 0.000 30.303 30.300 0.004 0.000 0.000 74 R HN 0.000 nan 8.270 nan 0.000 0.000