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 3oaq_1_J DATA FIRST_RESID 5 DATA SEQUENCE RIRIRLKAFD HRLIDQATAE IVETAKRTGA QVRGPIPLPT RKERFTVLIS DATA SEQUENCE PHVNKDARDQ YEIRTHLRLV DIVEPTEKTV DALMRLDLAA GVDVQISL 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 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.300 176.300 -0.000 0.000 0.893 5 R CA 0.000 56.100 56.100 0.000 0.000 0.921 5 R CB 0.000 30.300 30.300 0.000 0.000 0.687 6 I N 2.459 123.029 120.570 -0.000 0.000 2.502 6 I HA 0.487 4.657 4.170 -0.000 0.000 0.276 6 I C -0.658 175.458 176.117 -0.000 0.000 1.057 6 I CA -0.604 60.696 61.300 -0.001 0.000 1.163 6 I CB 1.634 39.633 38.000 -0.001 0.000 1.288 6 I HN 0.022 nan 8.210 nan 0.000 0.479 7 R N 6.423 126.923 120.500 -0.000 0.000 2.338 7 R HA 0.739 5.079 4.340 -0.000 0.000 0.317 7 R C -1.145 175.154 176.300 -0.001 0.000 0.968 7 R CA -0.410 55.690 56.100 0.000 0.000 0.849 7 R CB 1.127 31.428 30.300 0.001 0.000 1.128 7 R HN 0.573 nan 8.270 nan 0.000 0.448 8 I N 3.973 124.542 120.570 -0.001 0.000 2.436 8 I HA 0.437 4.607 4.170 -0.000 0.000 0.289 8 I C -0.088 176.029 176.117 -0.001 0.000 1.010 8 I CA -0.910 60.389 61.300 -0.002 0.000 1.098 8 I CB 2.080 40.078 38.000 -0.003 0.000 1.266 8 I HN 0.431 nan 8.210 nan 0.000 0.434 9 R N 5.230 125.729 120.500 -0.002 0.000 2.229 9 R HA 0.610 4.950 4.340 -0.000 0.000 0.328 9 R C -1.248 175.049 176.300 -0.005 0.000 1.009 9 R CA -0.805 55.294 56.100 -0.001 0.000 0.864 9 R CB 1.300 31.600 30.300 -0.000 0.000 1.085 9 R HN 0.392 nan 8.270 nan 0.000 0.453 10 L N 4.117 125.340 121.223 -0.001 0.000 2.317 10 L HA 0.460 4.800 4.340 -0.000 0.000 0.281 10 L C -0.549 176.322 176.870 0.002 0.000 1.024 10 L CA -0.122 54.715 54.840 -0.004 0.000 0.810 10 L CB 1.441 43.499 42.059 -0.001 0.000 1.240 10 L HN 0.561 nan 8.230 nan 0.000 0.427 11 K N 2.811 123.199 120.400 -0.019 0.000 2.523 11 K HA 1.012 5.332 4.320 -0.000 0.000 0.257 11 K C -1.485 175.062 176.600 -0.088 0.000 0.932 11 K CA -0.858 55.413 56.287 -0.027 0.000 0.812 11 K CB 2.439 34.910 32.500 -0.048 0.000 1.326 11 K HN 0.593 nan 8.250 nan 0.000 0.433 12 A N 1.462 124.239 122.820 -0.071 0.000 2.511 12 A HA 0.549 4.869 4.320 -0.000 0.000 0.293 12 A C -1.124 176.444 177.584 -0.027 0.000 1.098 12 A CA -1.058 50.863 52.037 -0.193 0.000 0.643 12 A CB 0.121 19.082 19.000 -0.064 0.000 1.302 12 A HN 0.701 nan 8.150 nan 0.000 0.446 13 F N -0.124 119.919 119.950 0.155 0.000 2.749 13 F HA 0.173 4.700 4.527 0.000 0.000 0.300 13 F C -0.036 176.016 175.800 0.421 0.000 1.103 13 F CA -0.015 58.086 58.000 0.169 0.000 1.342 13 F CB 0.646 39.696 39.000 0.084 0.000 1.098 13 F HN 0.360 nan 8.300 nan 0.000 0.586 14 D N -0.106 120.555 120.400 0.436 0.000 2.454 14 D HA 0.053 4.693 4.640 -0.000 0.000 0.225 14 D C 1.223 177.501 176.300 -0.037 0.000 1.081 14 D CA -0.120 54.017 54.000 0.229 0.000 0.864 14 D CB 0.303 41.155 40.800 0.087 0.000 1.040 14 D HN 0.200 nan 8.370 nan 0.000 0.517 15 H N 3.745 122.564 119.070 -0.418 0.000 2.319 15 H HA -0.155 4.401 4.556 -0.000 0.000 0.299 15 H C 1.089 176.268 175.328 -0.250 0.000 1.092 15 H CA 1.176 56.819 56.048 -0.676 0.000 1.302 15 H CB -0.001 29.333 29.762 -0.714 0.000 1.373 15 H HN 0.352 nan 8.280 nan 0.000 0.497 16 R N 0.827 120.650 120.500 -1.129 0.000 2.328 16 R HA 0.184 4.524 4.340 -0.000 0.000 0.206 16 R C 1.904 178.023 176.300 -0.301 0.000 0.990 16 R CA 0.701 56.412 56.100 -0.648 0.000 1.085 16 R CB -0.210 29.698 30.300 -0.655 0.000 0.998 16 R HN 0.458 nan 8.270 nan 0.000 0.484 17 L N -1.195 119.892 121.223 -0.227 0.000 2.653 17 L HA 0.302 4.642 4.340 -0.000 0.000 0.230 17 L C 1.850 178.674 176.870 -0.077 0.000 1.055 17 L CA 0.123 54.896 54.840 -0.112 0.000 0.880 17 L CB 0.123 42.143 42.059 -0.064 0.000 1.195 17 L HN 0.181 nan 8.230 nan 0.000 0.492 18 I N 1.147 121.671 120.570 -0.077 0.000 2.193 18 I HA -0.237 3.933 4.170 -0.000 0.000 0.240 18 I C 1.708 177.802 176.117 -0.038 0.000 1.084 18 I CA 1.869 63.147 61.300 -0.036 0.000 1.365 18 I CB -0.040 37.961 38.000 0.000 0.000 1.064 18 I HN 0.490 nan 8.210 nan 0.000 0.410 19 D N -0.180 120.189 120.400 -0.051 0.000 2.310 19 D HA -0.219 4.421 4.640 -0.000 0.000 0.212 19 D C 1.870 178.149 176.300 -0.036 0.000 0.965 19 D CA 0.807 54.787 54.000 -0.034 0.000 0.879 19 D CB -0.394 40.388 40.800 -0.030 0.000 0.921 19 D HN 0.381 nan 8.370 nan 0.000 0.510 20 Q N 0.748 120.518 119.800 -0.049 0.000 2.008 20 Q HA 0.112 4.452 4.340 -0.000 0.000 0.196 20 Q C 2.322 178.304 176.000 -0.030 0.000 0.973 20 Q CA 1.488 57.266 55.803 -0.042 0.000 0.826 20 Q CB -0.759 27.947 28.738 -0.052 0.000 0.894 20 Q HN 0.458 nan 8.270 nan 0.000 0.439 21 A N 0.493 123.295 122.820 -0.030 0.000 2.216 21 A HA -0.087 4.233 4.320 -0.000 0.000 0.214 21 A C 2.122 179.695 177.584 -0.017 0.000 1.160 21 A CA 1.500 53.524 52.037 -0.022 0.000 0.725 21 A CB -0.469 18.518 19.000 -0.022 0.000 0.784 21 A HN 0.310 nan 8.150 nan 0.000 0.472 22 T N -0.711 113.832 114.554 -0.018 0.000 2.852 22 T HA 0.179 4.529 4.350 -0.000 0.000 0.256 22 T C 2.047 176.741 174.700 -0.011 0.000 1.038 22 T CA 1.107 63.200 62.100 -0.012 0.000 1.141 22 T CB -0.169 68.694 68.868 -0.009 0.000 0.869 22 T HN 0.518 nan 8.240 nan 0.000 0.439 23 A N 1.038 123.850 122.820 -0.013 0.000 2.206 23 A HA 0.055 4.375 4.320 -0.000 0.000 0.211 23 A C 1.941 179.519 177.584 -0.011 0.000 1.158 23 A CA 0.809 52.840 52.037 -0.011 0.000 0.761 23 A CB -0.368 18.624 19.000 -0.012 0.000 0.801 23 A HN 0.550 nan 8.150 nan 0.000 0.473 24 E N -0.093 120.100 120.200 -0.012 0.000 2.106 24 E HA -0.117 4.233 4.350 -0.000 0.000 0.192 24 E C 1.610 178.205 176.600 -0.009 0.000 0.984 24 E CA 1.131 57.524 56.400 -0.011 0.000 0.806 24 E CB -0.172 29.520 29.700 -0.012 0.000 0.750 24 E HN 0.728 nan 8.360 nan 0.000 0.458 25 I N 0.566 121.131 120.570 -0.008 0.000 2.206 25 I HA -0.193 3.977 4.170 -0.000 0.000 0.239 25 I C 2.415 178.529 176.117 -0.005 0.000 1.078 25 I CA 0.534 61.830 61.300 -0.007 0.000 1.367 25 I CB -0.429 37.567 38.000 -0.006 0.000 1.078 25 I HN -0.048 nan 8.210 nan 0.000 0.413 26 V N 1.101 121.012 119.914 -0.005 0.000 2.250 26 V HA -0.358 3.762 4.120 -0.000 0.000 0.250 26 V C 2.480 178.572 176.094 -0.004 0.000 1.060 26 V CA 2.418 64.716 62.300 -0.004 0.000 1.030 26 V CB -0.849 30.973 31.823 -0.003 0.000 0.643 26 V HN 0.512 nan 8.190 nan 0.000 0.445 27 E N -0.311 119.886 120.200 -0.005 0.000 2.208 27 E HA -0.175 4.175 4.350 -0.000 0.000 0.193 27 E C 2.149 178.747 176.600 -0.004 0.000 0.988 27 E CA 1.369 57.767 56.400 -0.004 0.000 0.828 27 E CB -0.043 29.654 29.700 -0.005 0.000 0.763 27 E HN 0.641 nan 8.360 nan 0.000 0.478 28 T N 0.268 114.819 114.554 -0.005 0.000 2.962 28 T HA -0.048 4.302 4.350 -0.000 0.000 0.270 28 T C 1.477 176.175 174.700 -0.004 0.000 1.088 28 T CA 0.891 62.988 62.100 -0.004 0.000 1.127 28 T CB 0.033 68.898 68.868 -0.005 0.000 0.883 28 T HN 0.270 nan 8.240 nan 0.000 0.493 29 A N 2.483 125.301 122.820 -0.003 0.000 1.864 29 A HA 0.063 4.383 4.320 -0.000 0.000 0.213 29 A C 1.742 179.324 177.584 -0.002 0.000 1.266 29 A CA 0.534 52.570 52.037 -0.003 0.000 0.612 29 A CB -0.282 18.716 19.000 -0.002 0.000 0.940 29 A HN 0.552 nan 8.150 nan 0.000 0.463 30 K N -0.184 120.215 120.400 -0.002 0.000 3.077 30 K HA 0.087 4.407 4.320 -0.000 0.000 0.269 30 K C 1.011 177.610 176.600 -0.002 0.000 0.973 30 K CA 0.512 56.798 56.287 -0.002 0.000 1.162 30 K CB 0.027 32.526 32.500 -0.002 0.000 1.079 30 K HN 0.472 nan 8.250 nan 0.000 0.456 31 R N -0.115 120.384 120.500 -0.002 0.000 2.610 31 R HA -0.041 4.299 4.340 -0.000 0.000 0.171 31 R C 1.926 178.225 176.300 -0.002 0.000 0.892 31 R CA 0.931 57.030 56.100 -0.002 0.000 1.086 31 R CB -0.050 30.248 30.300 -0.003 0.000 1.320 31 R HN 0.275 nan 8.270 nan 0.000 0.582 32 T N -0.761 113.792 114.554 -0.002 0.000 2.925 32 T HA 0.200 4.550 4.350 -0.000 0.000 0.245 32 T C 1.328 176.026 174.700 -0.002 0.000 1.025 32 T CA 0.976 63.075 62.100 -0.002 0.000 1.149 32 T CB -0.268 68.599 68.868 -0.002 0.000 0.866 32 T HN 0.318 nan 8.240 nan 0.000 0.437 33 G N 1.554 110.353 108.800 -0.002 0.000 2.913 33 G HA2 0.531 4.491 3.960 -0.000 0.000 0.145 33 G HA3 0.531 4.491 3.960 -0.000 0.000 0.145 33 G C 0.087 174.986 174.900 -0.001 0.000 1.801 33 G CA 0.220 45.319 45.100 -0.002 0.000 1.033 33 G HN 1.252 nan 8.290 nan 0.000 0.495 34 A N -4.004 118.816 122.820 -0.001 0.000 2.522 34 A HA 0.566 4.886 4.320 -0.000 0.000 0.294 34 A C 0.014 177.597 177.584 -0.001 0.000 1.001 34 A CA 0.862 52.899 52.037 -0.001 0.000 0.642 34 A CB 0.301 19.300 19.000 -0.001 0.000 1.326 34 A HN 1.423 nan 8.150 nan 0.000 0.435 35 Q N -1.243 118.557 119.800 -0.000 0.000 1.628 35 Q HA -0.199 4.141 4.340 -0.000 0.000 0.315 35 Q C 0.015 176.015 176.000 -0.000 0.000 0.872 35 Q CA 3.178 58.980 55.803 -0.000 0.000 0.951 35 Q CB -1.690 27.048 28.738 -0.000 0.000 2.533 35 Q HN 2.567 nan 8.270 nan 0.000 0.613 36 V N 0.335 120.249 119.914 0.000 0.000 3.585 36 V HA -0.218 3.902 4.120 -0.000 0.000 0.489 36 V C 0.186 176.281 176.094 0.001 0.000 0.682 36 V CA 1.156 63.456 62.300 0.000 0.000 2.013 36 V CB -0.582 31.240 31.823 -0.000 0.000 2.442 36 V HN 0.564 nan 8.190 nan 0.000 0.504 37 R N 3.661 124.162 120.500 0.001 0.000 4.160 37 R HA 0.352 4.692 4.340 -0.000 0.000 0.216 37 R C 1.256 177.558 176.300 0.003 0.000 2.009 37 R CA 0.979 57.081 56.100 0.002 0.000 1.664 37 R CB -0.417 29.885 30.300 0.002 0.000 1.216 37 R HN 1.690 nan 8.270 nan 0.000 0.648 38 G N 2.268 111.069 108.800 0.002 0.000 2.915 38 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.337 38 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.337 38 G C -2.491 172.411 174.900 0.003 0.000 1.477 38 G CA -0.883 44.218 45.100 0.003 0.000 0.916 38 G HN 0.206 nan 8.290 nan 0.000 0.550 39 P HA 0.406 nan 4.420 nan 0.000 0.245 39 P C 0.207 177.513 177.300 0.009 0.000 1.740 39 P CA -0.341 62.762 63.100 0.005 0.000 1.125 39 P CB -0.125 31.577 31.700 0.004 0.000 1.747 40 I N 5.914 126.490 120.570 0.010 0.000 2.471 40 I HA 0.086 4.256 4.170 -0.000 0.000 0.286 40 I C -0.659 175.469 176.117 0.018 0.000 1.079 40 I CA -1.995 59.312 61.300 0.013 0.000 1.398 40 I CB 0.836 38.842 38.000 0.011 0.000 1.403 40 I HN 0.123 nan 8.210 nan 0.000 0.530 41 P HA -0.089 nan 4.420 nan 0.000 0.210 41 P C 0.371 177.693 177.300 0.037 0.000 1.191 41 P CA 0.822 63.941 63.100 0.031 0.000 0.917 41 P CB 0.564 32.281 31.700 0.030 0.000 0.778 42 L N -3.387 117.854 121.223 0.030 0.000 0.593 42 L HA -0.062 4.278 4.340 -0.000 0.000 0.356 42 L C -2.489 174.403 176.870 0.036 0.000 0.958 42 L CA -0.822 54.035 54.840 0.030 0.000 1.223 42 L CB -2.055 40.022 42.059 0.029 0.000 0.039 42 L HN 0.142 nan 8.230 nan 0.000 0.092 43 P HA 0.290 nan 4.420 nan 0.000 0.290 43 P C -0.901 176.420 177.300 0.034 0.000 1.276 43 P CA -0.231 62.886 63.100 0.028 0.000 0.808 43 P CB 1.232 32.942 31.700 0.017 0.000 0.966 44 T N 4.099 118.677 114.554 0.039 0.000 2.780 44 T HA 0.254 4.604 4.350 -0.000 0.000 0.294 44 T C 0.445 175.146 174.700 0.003 0.000 0.949 44 T CA -0.551 61.569 62.100 0.035 0.000 1.074 44 T CB 0.323 69.227 68.868 0.060 0.000 0.910 44 T HN 0.154 nan 8.240 nan 0.000 0.501 45 R N 3.657 124.152 120.500 -0.007 0.000 2.196 45 R HA 0.214 4.554 4.340 -0.000 0.000 0.340 45 R C 0.110 176.390 176.300 -0.034 0.000 1.043 45 R CA -0.388 55.704 56.100 -0.013 0.000 0.883 45 R CB 0.456 30.759 30.300 0.006 0.000 1.078 45 R HN 0.675 nan 8.270 nan 0.000 0.462 46 K N 2.431 122.799 120.400 -0.053 0.000 2.334 46 K HA 0.324 4.644 4.320 -0.000 0.000 0.265 46 K C -0.452 176.063 176.600 -0.141 0.000 1.039 46 K CA -0.425 55.812 56.287 -0.084 0.000 0.920 46 K CB 1.732 34.189 32.500 -0.072 0.000 1.160 46 K HN 0.323 nan 8.250 nan 0.000 0.451 47 E N 3.683 123.763 120.200 -0.201 0.000 2.046 47 E HA 0.154 4.504 4.350 -0.000 0.000 0.279 47 E C -0.714 175.419 176.600 -0.777 0.000 0.989 47 E CA -0.720 55.446 56.400 -0.390 0.000 0.798 47 E CB 0.957 30.475 29.700 -0.305 0.000 1.086 47 E HN 0.267 nan 8.360 nan 0.000 0.399 48 R N 2.078 122.210 120.500 -0.614 0.000 2.410 48 R HA 0.380 4.720 4.340 -0.000 0.000 0.288 48 R C -0.814 175.040 176.300 -0.744 0.000 1.051 48 R CA 0.008 55.771 56.100 -0.562 0.000 1.021 48 R CB 0.509 30.661 30.300 -0.247 0.000 1.032 48 R HN 0.349 nan 8.270 nan 0.000 0.481 49 F N 0.101 120.047 119.950 -0.007 0.000 2.518 49 F HA 0.399 4.926 4.527 -0.000 0.000 0.323 49 F C 0.244 175.981 175.800 -0.104 0.000 1.129 49 F CA -0.985 56.999 58.000 -0.026 0.000 0.920 49 F CB 2.214 41.227 39.000 0.022 0.000 1.160 49 F HN 0.338 nan 8.300 nan 0.000 0.440 50 T N 2.114 116.684 114.554 0.027 0.000 2.840 50 T HA 0.748 5.098 4.350 -0.000 0.000 0.287 50 T C -0.936 173.709 174.700 -0.092 0.000 0.991 50 T CA -0.606 61.433 62.100 -0.102 0.000 0.964 50 T CB 0.970 69.784 68.868 -0.090 0.000 0.954 50 T HN 0.730 nan 8.240 nan 0.000 0.438 51 V N 2.853 122.664 119.914 -0.172 0.000 2.960 51 V HA 0.719 4.839 4.120 -0.000 0.000 0.315 51 V C -0.062 175.970 176.094 -0.102 0.000 1.087 51 V CA -1.479 60.756 62.300 -0.108 0.000 0.982 51 V CB 1.430 33.199 31.823 -0.090 0.000 1.039 51 V HN 0.978 nan 8.190 nan 0.000 0.437 52 L N 2.372 123.560 121.223 -0.059 0.000 2.456 52 L HA 0.323 4.663 4.340 -0.000 0.000 0.272 52 L C 1.206 178.057 176.870 -0.032 0.000 1.189 52 L CA 0.135 54.948 54.840 -0.045 0.000 0.846 52 L CB 0.919 42.958 42.059 -0.034 0.000 1.111 52 L HN 0.751 nan 8.230 nan 0.000 0.475 53 I N 0.393 120.949 120.570 -0.022 0.000 3.854 53 I HA 0.029 4.199 4.170 -0.000 0.000 0.312 53 I C 0.893 177.019 176.117 0.014 0.000 1.273 53 I CA 0.383 61.683 61.300 -0.000 0.000 1.298 53 I CB 0.609 38.611 38.000 0.002 0.000 1.071 53 I HN 0.579 nan 8.210 nan 0.000 0.428 54 S N 1.275 116.982 115.700 0.011 0.000 2.451 54 S HA 0.392 4.862 4.470 -0.000 0.000 0.301 54 S C -1.173 173.445 174.600 0.030 0.000 1.116 54 S CA -1.536 56.680 58.200 0.025 0.000 1.093 54 S CB 1.198 64.416 63.200 0.031 0.000 1.017 54 S HN 0.079 nan 8.310 nan 0.000 0.482 55 P HA -0.117 nan 4.420 nan 0.000 0.216 55 P C -0.061 177.284 177.300 0.075 0.000 1.150 55 P CA 1.319 64.451 63.100 0.052 0.000 0.837 55 P CB -0.090 31.647 31.700 0.061 0.000 0.786 56 H N -1.141 117.929 119.070 0.000 0.000 2.529 56 H HA 0.454 5.010 4.556 0.000 0.000 0.348 56 H C -0.018 175.309 175.328 -0.002 0.000 1.079 56 H CA -0.637 55.410 56.048 -0.001 0.000 1.198 56 H CB 1.396 31.158 29.762 -0.000 0.000 1.521 56 H HN -0.108 nan 8.280 nan 0.000 0.514 57 V N 4.147 123.944 119.914 -0.195 0.000 3.899 57 V HA -0.377 3.743 4.120 -0.000 0.000 0.553 57 V C -0.723 175.373 176.094 0.003 0.000 0.722 57 V CA 1.247 63.515 62.300 -0.054 0.000 2.125 57 V CB -0.249 31.648 31.823 0.124 0.000 2.498 57 V HN 1.300 nan 8.190 nan 0.000 0.525 58 N N -0.631 118.075 118.700 0.009 0.000 2.744 58 N HA -0.139 4.601 4.740 -0.000 0.000 0.263 58 N C 0.075 175.579 175.510 -0.009 0.000 1.150 58 N CA 1.146 54.200 53.050 0.007 0.000 0.668 58 N CB -0.808 37.691 38.487 0.019 0.000 0.908 58 N HN 0.971 nan 8.380 nan 0.000 0.562 59 K N -1.135 119.255 120.400 -0.016 0.000 2.444 59 K HA 0.160 4.480 4.320 -0.000 0.000 0.193 59 K C 0.703 177.291 176.600 -0.020 0.000 1.024 59 K CA 0.859 57.133 56.287 -0.023 0.000 1.077 59 K CB 0.259 32.743 32.500 -0.026 0.000 0.833 59 K HN 0.204 nan 8.250 nan 0.000 0.517 60 D N 1.066 121.457 120.400 -0.014 0.000 2.289 60 D HA 0.089 4.729 4.640 -0.000 0.000 0.207 60 D C 1.533 177.824 176.300 -0.016 0.000 0.966 60 D CA 0.911 54.903 54.000 -0.014 0.000 0.868 60 D CB 0.098 40.893 40.800 -0.008 0.000 0.943 60 D HN 0.314 nan 8.370 nan 0.000 0.514 61 A N 0.941 123.753 122.820 -0.014 0.000 2.279 61 A HA -0.020 4.300 4.320 -0.000 0.000 0.190 61 A C 0.563 178.130 177.584 -0.027 0.000 1.210 61 A CA 0.917 52.946 52.037 -0.014 0.000 0.768 61 A CB -0.377 18.619 19.000 -0.007 0.000 0.887 61 A HN 0.206 nan 8.150 nan 0.000 0.530 62 R N -2.084 118.394 120.500 -0.037 0.000 1.024 62 R HA -0.105 4.235 4.340 -0.000 0.000 0.429 62 R C -1.708 174.537 176.300 -0.091 0.000 1.365 62 R CA 0.699 56.758 56.100 -0.068 0.000 1.302 62 R CB -0.845 29.413 30.300 -0.069 0.000 3.631 62 R HN 0.714 nan 8.270 nan 0.000 0.508 63 D N 1.202 121.495 120.400 -0.179 0.000 2.342 63 D HA 0.261 4.901 4.640 -0.000 0.000 0.243 63 D C -0.715 175.328 176.300 -0.429 0.000 1.019 63 D CA -0.394 53.442 54.000 -0.273 0.000 0.864 63 D CB 1.418 42.013 40.800 -0.342 0.000 1.315 63 D HN 0.239 nan 8.370 nan 0.000 0.468 64 Q N 2.494 122.122 119.800 -0.287 0.000 2.456 64 Q HA 0.265 4.605 4.340 -0.000 0.000 0.252 64 Q C -0.702 175.285 176.000 -0.022 0.000 1.042 64 Q CA -0.470 55.216 55.803 -0.194 0.000 0.766 64 Q CB 1.297 29.990 28.738 -0.075 0.000 1.196 64 Q HN 0.490 nan 8.270 nan 0.000 0.504 65 Y N 0.890 121.228 120.300 0.062 0.000 2.392 65 Y HA 0.406 4.956 4.550 -0.000 0.000 0.323 65 Y C 0.797 176.736 175.900 0.065 0.000 1.291 65 Y CA -0.977 57.172 58.100 0.083 0.000 1.345 65 Y CB 1.239 39.782 38.460 0.137 0.000 1.320 65 Y HN 0.490 nan 8.280 nan 0.000 0.518 66 E N 0.351 120.689 120.200 0.231 0.000 2.390 66 E HA 0.533 4.883 4.350 -0.000 0.000 0.277 66 E C -2.020 174.620 176.600 0.067 0.000 0.939 66 E CA -0.807 55.630 56.400 0.061 0.000 0.769 66 E CB 2.081 31.773 29.700 -0.014 0.000 1.251 66 E HN 0.606 nan 8.360 nan 0.000 0.450 67 I N 2.582 123.152 120.570 0.001 0.000 2.437 67 I HA 0.338 4.508 4.170 -0.000 0.000 0.279 67 I C -0.145 175.906 176.117 -0.111 0.000 1.028 67 I CA -0.764 60.484 61.300 -0.088 0.000 1.142 67 I CB 1.260 39.209 38.000 -0.084 0.000 1.266 67 I HN 0.374 nan 8.210 nan 0.000 0.461 68 R N 3.983 124.421 120.500 -0.104 0.000 2.347 68 R HA 0.360 4.700 4.340 -0.000 0.000 0.304 68 R C -0.476 175.710 176.300 -0.191 0.000 1.072 68 R CA -0.002 56.018 56.100 -0.133 0.000 0.980 68 R CB 0.847 31.088 30.300 -0.098 0.000 0.986 68 R HN 0.420 nan 8.270 nan 0.000 0.448 69 T N 4.351 118.806 114.554 -0.166 0.000 2.912 69 T HA 0.234 4.584 4.350 -0.000 0.000 0.326 69 T C -0.507 174.082 174.700 -0.186 0.000 1.080 69 T CA -0.860 61.182 62.100 -0.097 0.000 1.000 69 T CB 0.292 69.235 68.868 0.126 0.000 1.008 69 T HN 0.505 nan 8.240 nan 0.000 0.473 70 H N 2.897 122.038 119.070 0.118 0.000 2.467 70 H HA 0.542 5.098 4.556 -0.000 0.000 0.331 70 H C -0.577 174.776 175.328 0.042 0.000 1.120 70 H CA -0.991 55.102 56.048 0.076 0.000 1.270 70 H CB 1.498 31.318 29.762 0.096 0.000 1.466 70 H HN 0.223 nan 8.280 nan 0.000 0.504 71 L N 2.218 123.531 121.223 0.150 0.000 2.304 71 L HA 0.516 4.856 4.340 -0.000 0.000 0.268 71 L C 0.258 177.168 176.870 0.067 0.000 1.010 71 L CA -0.840 54.048 54.840 0.080 0.000 0.813 71 L CB 1.845 43.933 42.059 0.049 0.000 1.315 71 L HN 0.694 nan 8.230 nan 0.000 0.445 72 R N 0.857 121.381 120.500 0.040 0.000 2.764 72 R HA 0.419 4.759 4.340 -0.000 0.000 0.270 72 R C 0.052 176.362 176.300 0.017 0.000 1.014 72 R CA -0.690 55.427 56.100 0.028 0.000 0.904 72 R CB 1.897 32.209 30.300 0.021 0.000 1.236 72 R HN 0.451 nan 8.270 nan 0.000 0.466 73 L N 0.678 121.909 121.223 0.013 0.000 2.515 73 L HA 0.116 4.456 4.340 -0.000 0.000 0.202 73 L C 0.942 177.816 176.870 0.005 0.000 1.056 73 L CA 0.829 55.674 54.840 0.009 0.000 0.847 73 L CB -0.037 42.028 42.059 0.010 0.000 1.131 73 L HN 0.546 nan 8.230 nan 0.000 0.484 74 V N -0.223 119.694 119.914 0.005 0.000 0.681 74 V HA -0.379 3.741 4.120 -0.000 0.000 0.092 74 V C 0.223 176.318 176.094 0.002 0.000 0.932 74 V CA 1.544 63.846 62.300 0.002 0.000 3.129 74 V CB -1.164 30.659 31.823 0.001 0.000 0.278 74 V HN 0.657 nan 8.190 nan 0.000 0.234 75 D N 0.081 120.482 120.400 0.001 0.000 4.520 75 D HA -0.109 4.531 4.640 -0.000 0.000 0.245 75 D C -0.819 175.481 176.300 0.001 0.000 1.068 75 D CA 1.108 55.109 54.000 0.001 0.000 1.211 75 D CB -0.714 40.087 40.800 0.002 0.000 0.818 75 D HN 0.734 nan 8.370 nan 0.000 0.392 76 I N 2.131 122.701 120.570 0.000 0.000 2.437 76 I HA 0.295 4.465 4.170 -0.000 0.000 0.298 76 I C 1.561 177.678 176.117 -0.000 0.000 0.984 76 I CA -0.982 60.318 61.300 -0.000 0.000 1.214 76 I CB 1.782 39.782 38.000 -0.001 0.000 1.365 76 I HN 0.119 nan 8.210 nan 0.000 0.469 77 V N 2.764 122.678 119.914 -0.000 0.000 3.085 77 V HA 0.061 4.181 4.120 -0.000 0.000 0.245 77 V C 0.515 176.609 176.094 -0.000 0.000 1.114 77 V CA 0.902 63.202 62.300 0.000 0.000 1.108 77 V CB -0.111 31.712 31.823 0.000 0.000 0.798 77 V HN 0.639 nan 8.190 nan 0.000 0.471 78 E N 2.041 122.241 120.200 -0.000 0.000 2.103 78 E HA 0.267 4.617 4.350 -0.000 0.000 0.254 78 E C -2.554 174.045 176.600 -0.001 0.000 0.940 78 E CA -2.902 53.497 56.400 -0.001 0.000 0.771 78 E CB 0.919 30.618 29.700 -0.001 0.000 1.153 78 E HN 0.225 nan 8.360 nan 0.000 0.428 79 P HA 0.046 nan 4.420 nan 0.000 0.264 79 P C -0.679 176.620 177.300 -0.001 0.000 1.537 79 P CA -0.162 62.937 63.100 -0.001 0.000 1.189 79 P CB 0.052 31.751 31.700 -0.001 0.000 1.687 80 T N 3.638 118.191 114.554 -0.001 0.000 2.771 80 T HA 0.065 4.415 4.350 -0.000 0.000 0.291 80 T C 1.506 176.205 174.700 -0.001 0.000 0.954 80 T CA -0.398 61.702 62.100 -0.001 0.000 1.045 80 T CB 0.894 69.761 68.868 -0.001 0.000 0.917 80 T HN 0.273 nan 8.240 nan 0.000 0.484 81 E N 2.872 123.071 120.200 -0.001 0.000 2.208 81 E HA -0.222 4.128 4.350 -0.000 0.000 0.202 81 E C 1.616 178.215 176.600 -0.002 0.000 1.014 81 E CA 1.502 57.901 56.400 -0.001 0.000 0.819 81 E CB -0.019 29.680 29.700 -0.001 0.000 0.735 81 E HN 0.675 nan 8.360 nan 0.000 0.469 82 K N -0.146 120.254 120.400 -0.002 0.000 1.980 82 K HA -0.051 4.269 4.320 -0.000 0.000 0.208 82 K C 2.393 178.992 176.600 -0.002 0.000 1.043 82 K CA 1.569 57.855 56.287 -0.002 0.000 0.938 82 K CB -0.451 32.048 32.500 -0.002 0.000 0.724 82 K HN 0.049 nan 8.250 nan 0.000 0.438 83 T N 0.795 115.347 114.554 -0.002 0.000 2.915 83 T HA -0.071 4.279 4.350 -0.000 0.000 0.269 83 T C 1.808 176.507 174.700 -0.002 0.000 1.071 83 T CA 0.684 62.782 62.100 -0.002 0.000 1.132 83 T CB -0.105 68.762 68.868 -0.002 0.000 0.878 83 T HN 0.039 nan 8.240 nan 0.000 0.479 84 V N 0.979 120.892 119.914 -0.002 0.000 2.515 84 V HA -0.041 4.079 4.120 -0.000 0.000 0.250 84 V C 2.046 178.139 176.094 -0.003 0.000 1.058 84 V CA 2.307 64.606 62.300 -0.002 0.000 1.064 84 V CB -0.388 31.434 31.823 -0.002 0.000 0.675 84 V HN 0.465 nan 8.190 nan 0.000 0.461 85 D N -0.889 119.510 120.400 -0.002 0.000 2.349 85 D HA 0.140 4.780 4.640 -0.000 0.000 0.215 85 D C 1.907 178.206 176.300 -0.003 0.000 1.016 85 D CA 0.951 54.949 54.000 -0.003 0.000 0.870 85 D CB 0.290 41.088 40.800 -0.002 0.000 0.917 85 D HN 0.503 nan 8.370 nan 0.000 0.524 86 A N 0.563 123.381 122.820 -0.003 0.000 1.878 86 A HA -0.004 4.316 4.320 -0.000 0.000 0.213 86 A C 2.041 179.622 177.584 -0.004 0.000 1.192 86 A CA 0.423 52.458 52.037 -0.003 0.000 0.619 86 A CB -0.645 18.353 19.000 -0.003 0.000 0.837 86 A HN 0.321 nan 8.150 nan 0.000 0.446 87 L N -0.210 121.010 121.223 -0.004 0.000 1.956 87 L HA -0.105 4.235 4.340 -0.000 0.000 0.216 87 L C 0.562 177.429 176.870 -0.005 0.000 1.073 87 L CA 1.759 56.597 54.840 -0.005 0.000 0.762 87 L CB -1.005 41.051 42.059 -0.004 0.000 0.889 87 L HN 0.262 nan 8.230 nan 0.000 0.433 88 M N 0.194 119.792 119.600 -0.004 0.000 2.235 88 M HA -0.125 4.355 4.480 -0.000 0.000 0.336 88 M C 1.290 177.588 176.300 -0.004 0.000 1.146 88 M CA 0.803 56.100 55.300 -0.004 0.000 1.018 88 M CB -0.507 32.090 32.600 -0.004 0.000 1.694 88 M HN 0.315 nan 8.290 nan 0.000 0.451 89 R N 0.794 121.291 120.500 -0.005 0.000 4.010 89 R HA -0.186 4.154 4.340 -0.000 0.000 0.409 89 R C -0.432 175.865 176.300 -0.005 0.000 1.120 89 R CA 1.177 57.274 56.100 -0.004 0.000 1.244 89 R CB -1.658 28.640 30.300 -0.004 0.000 1.799 89 R HN 0.724 nan 8.270 nan 0.000 0.559 90 L N 0.246 121.466 121.223 -0.005 0.000 2.960 90 L HA 0.260 4.600 4.340 -0.000 0.000 0.274 90 L C 0.588 177.454 176.870 -0.007 0.000 1.327 90 L CA -0.216 54.621 54.840 -0.006 0.000 0.860 90 L CB 0.818 42.874 42.059 -0.005 0.000 1.239 90 L HN 0.160 nan 8.230 nan 0.000 0.551 91 D N 0.562 120.957 120.400 -0.007 0.000 2.566 91 D HA 0.015 4.655 4.640 -0.000 0.000 0.253 91 D C 1.190 177.484 176.300 -0.010 0.000 0.992 91 D CA 0.131 54.126 54.000 -0.009 0.000 0.940 91 D CB -0.039 40.755 40.800 -0.009 0.000 1.095 91 D HN 0.224 nan 8.370 nan 0.000 0.480 92 L N -1.550 119.667 121.223 -0.009 0.000 6.751 92 L HA -0.216 4.124 4.340 -0.000 0.000 0.145 92 L C 0.337 177.199 176.870 -0.012 0.000 1.308 92 L CA 0.698 55.533 54.840 -0.010 0.000 1.671 92 L CB -1.817 40.237 42.059 -0.009 0.000 2.558 92 L HN 0.812 nan 8.230 nan 0.000 1.028 93 A N -1.062 121.751 122.820 -0.012 0.000 1.641 93 A HA 0.404 4.724 4.320 -0.000 0.000 0.211 93 A C 0.234 177.809 177.584 -0.015 0.000 1.300 93 A CA 0.541 52.569 52.037 -0.014 0.000 0.653 93 A CB -1.972 17.018 19.000 -0.017 0.000 1.164 93 A HN 2.474 nan 8.150 nan 0.000 0.206 94 A N 2.234 125.047 122.820 -0.011 0.000 2.304 94 A HA 0.905 5.225 4.320 -0.000 0.000 0.301 94 A C 1.829 179.406 177.584 -0.013 0.000 1.132 94 A CA 0.616 52.646 52.037 -0.011 0.000 0.819 94 A CB 0.567 19.563 19.000 -0.006 0.000 1.094 94 A HN 2.974 nan 8.150 nan 0.000 0.492 95 G N 0.045 108.831 108.800 -0.022 0.000 2.165 95 G HA2 0.032 3.992 3.960 -0.000 0.000 0.226 95 G HA3 0.032 3.992 3.960 -0.000 0.000 0.226 95 G C -0.193 174.665 174.900 -0.069 0.000 1.035 95 G CA 0.055 45.133 45.100 -0.037 0.000 0.744 95 G HN 1.818 nan 8.290 nan 0.000 0.501 96 V N -0.654 119.222 119.914 -0.063 0.000 2.462 96 V HA 0.507 4.627 4.120 -0.000 0.000 0.288 96 V C -0.157 175.898 176.094 -0.066 0.000 1.020 96 V CA -1.084 61.175 62.300 -0.069 0.000 0.857 96 V CB 1.683 33.481 31.823 -0.041 0.000 1.013 96 V HN 0.298 nan 8.190 nan 0.000 0.431 97 D N 3.830 124.177 120.400 -0.089 0.000 2.383 97 D HA 0.409 5.049 4.640 -0.000 0.000 0.252 97 D C -0.034 176.240 176.300 -0.044 0.000 1.166 97 D CA 0.231 54.191 54.000 -0.066 0.000 0.879 97 D CB 1.407 42.158 40.800 -0.081 0.000 1.164 97 D HN 0.622 nan 8.370 nan 0.000 0.462 98 V N 1.424 121.319 119.914 -0.030 0.000 2.628 98 V HA 0.629 4.749 4.120 -0.000 0.000 0.306 98 V C -0.664 175.421 176.094 -0.016 0.000 1.045 98 V CA -0.875 61.413 62.300 -0.021 0.000 0.905 98 V CB 1.638 33.451 31.823 -0.017 0.000 0.997 98 V HN 0.512 nan 8.190 nan 0.000 0.436 99 Q N 3.481 123.274 119.800 -0.011 0.000 2.305 99 Q HA 0.619 4.959 4.340 -0.000 0.000 0.271 99 Q C 0.138 176.135 176.000 -0.005 0.000 1.046 99 Q CA -0.645 55.153 55.803 -0.008 0.000 0.798 99 Q CB 2.766 31.500 28.738 -0.007 0.000 1.286 99 Q HN 0.897 nan 8.270 nan 0.000 0.435 100 I N -2.865 117.702 120.570 -0.004 0.000 4.124 100 I HA 0.194 4.364 4.170 -0.000 0.000 0.311 100 I C 0.660 176.775 176.117 -0.002 0.000 1.259 100 I CA -0.242 61.056 61.300 -0.003 0.000 1.315 100 I CB 0.453 38.451 38.000 -0.003 0.000 1.223 100 I HN 0.272 nan 8.210 nan 0.000 0.441 101 S N 2.234 117.933 115.700 -0.002 0.000 2.695 101 S HA 0.223 4.693 4.470 -0.000 0.000 0.250 101 S C 0.439 175.039 174.600 -0.000 0.000 1.355 101 S CA -0.231 57.968 58.200 -0.001 0.000 0.965 101 S CB 0.398 63.597 63.200 -0.001 0.000 0.987 101 S HN 0.110 nan 8.310 nan 0.000 0.576 102 L N 0.000 121.223 121.223 0.000 0.000 2.949 102 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 102 L CA 0.000 54.840 54.840 0.001 0.000 0.813 102 L CB 0.000 42.060 42.059 0.001 0.000 0.961 102 L HN 0.000 nan 8.230 nan 0.000 0.502