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 2vb3_1_X DATA FIRST_RESID 13 DATA SEQUENCE PQVISATGVV KGIDLESKKI TIHHDPIAAV NWPEMTMRFT ITPQTKMSEI DATA SEQUENCE KTGDKVAFNF VQQGNLSLLQ DIKVSQ 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 13 P HA 0.000 nan 4.420 nan 0.000 0.000 13 P C 0.000 177.273 177.300 -0.045 0.000 0.000 13 P CA 0.000 63.080 63.100 -0.033 0.000 0.000 13 P CB 0.000 31.675 31.700 -0.042 0.000 0.000 14 Q N 0.280 120.040 119.800 -0.066 0.000 2.387 14 Q HA -0.026 4.332 4.340 0.030 0.000 0.287 14 Q C -1.256 174.662 176.000 -0.138 0.000 1.367 14 Q CA 0.215 55.958 55.803 -0.099 0.000 0.690 14 Q CB -1.745 26.938 28.738 -0.093 0.000 1.090 14 Q HN 0.155 nan 8.270 nan 0.000 0.376 15 V N 2.149 121.980 119.914 -0.139 0.000 2.530 15 V HA 0.492 4.630 4.120 0.030 0.000 0.282 15 V C 0.823 176.752 176.094 -0.274 0.000 1.048 15 V CA 0.191 62.383 62.300 -0.180 0.000 0.997 15 V CB 1.422 33.178 31.823 -0.112 0.000 0.987 15 V HN 0.557 nan 8.190 nan 0.000 0.477 16 I N 3.680 123.966 120.570 -0.473 0.000 2.406 16 I HA 0.505 4.693 4.170 0.030 0.000 0.290 16 I C 0.003 175.816 176.117 -0.507 0.000 0.999 16 I CA 0.089 61.043 61.300 -0.577 0.000 1.124 16 I CB 1.738 39.268 38.000 -0.783 0.000 1.289 16 I HN 0.576 nan 8.210 nan 0.000 0.441 17 S N 6.078 121.592 115.700 -0.309 0.000 2.499 17 S HA 0.840 5.328 4.470 0.030 0.000 0.279 17 S C -0.170 174.254 174.600 -0.292 0.000 1.219 17 S CA -0.393 57.650 58.200 -0.261 0.000 1.062 17 S CB 1.358 64.448 63.200 -0.183 0.000 0.978 17 S HN 0.785 nan 8.310 nan 0.000 0.489 18 A N 2.495 125.001 122.820 -0.524 0.000 2.564 18 A HA 0.913 5.251 4.320 0.030 0.000 0.288 18 A C -0.277 176.870 177.584 -0.729 0.000 1.164 18 A CA -0.850 50.839 52.037 -0.581 0.000 0.712 18 A CB 1.302 19.956 19.000 -0.577 0.000 1.303 18 A HN 0.725 nan 8.150 nan 0.000 0.418 19 T N -2.232 112.134 114.554 -0.314 0.000 2.916 19 T HA 0.937 5.305 4.350 0.030 0.000 0.292 19 T C 0.124 174.954 174.700 0.216 0.000 1.064 19 T CA -0.160 61.902 62.100 -0.063 0.000 1.011 19 T CB 1.762 70.622 68.868 -0.013 0.000 1.152 19 T HN 2.378 nan 8.240 nan 0.000 0.510 20 G N -0.522 108.446 108.800 0.279 0.000 2.341 20 G HA2 0.506 4.485 3.960 0.030 0.000 0.299 20 G HA3 0.506 4.485 3.960 0.030 0.000 0.299 20 G C -2.048 172.947 174.900 0.158 0.000 1.274 20 G CA -0.366 44.898 45.100 0.275 0.000 0.853 20 G HN 1.060 nan 8.290 nan 0.000 0.493 21 V N 0.187 120.171 119.914 0.116 0.000 2.638 21 V HA 0.539 4.678 4.120 0.030 0.000 0.306 21 V C 0.171 176.308 176.094 0.071 0.000 1.052 21 V CA -0.796 61.542 62.300 0.064 0.000 0.885 21 V CB 1.632 33.463 31.823 0.013 0.000 0.999 21 V HN 0.727 nan 8.190 nan 0.000 0.424 22 V N 5.428 125.365 119.914 0.038 0.000 2.479 22 V HA 0.191 4.329 4.120 0.030 0.000 0.281 22 V C 1.159 177.270 176.094 0.028 0.000 1.031 22 V CA -0.026 62.284 62.300 0.018 0.000 1.038 22 V CB 0.812 32.633 31.823 -0.002 0.000 0.981 22 V HN 0.848 nan 8.190 nan 0.000 0.478 23 K N 3.119 123.538 120.400 0.031 0.000 2.308 23 K HA 0.312 4.651 4.320 0.030 0.000 0.197 23 K C 0.721 177.325 176.600 0.007 0.000 1.049 23 K CA 0.709 57.012 56.287 0.027 0.000 0.991 23 K CB 1.140 33.658 32.500 0.031 0.000 0.836 23 K HN 0.836 nan 8.250 nan 0.000 0.500 24 G N 0.834 109.634 108.800 0.000 0.000 2.655 24 G HA2 0.540 4.518 3.960 0.030 0.000 0.296 24 G HA3 0.540 4.518 3.960 0.030 0.000 0.296 24 G C -1.545 173.349 174.900 -0.010 0.000 1.485 24 G CA -0.750 44.346 45.100 -0.007 0.000 0.869 24 G HN -0.019 nan 8.290 nan 0.000 0.540 25 I N 1.019 121.583 120.570 -0.010 0.000 2.533 25 I HA 0.480 4.668 4.170 0.030 0.000 0.290 25 I C -1.382 174.730 176.117 -0.009 0.000 1.056 25 I CA -0.714 60.580 61.300 -0.010 0.000 1.057 25 I CB 2.784 40.779 38.000 -0.009 0.000 1.240 25 I HN 0.327 nan 8.210 nan 0.000 0.423 26 D N 6.350 126.745 120.400 -0.008 0.000 2.402 26 D HA 0.326 4.984 4.640 0.030 0.000 0.252 26 D C 0.377 176.675 176.300 -0.004 0.000 1.294 26 D CA -0.296 53.700 54.000 -0.007 0.000 0.948 26 D CB 1.801 42.595 40.800 -0.010 0.000 1.202 26 D HN 0.506 nan 8.370 nan 0.000 0.561 27 L N 2.106 123.328 121.223 -0.002 0.000 2.478 27 L HA 0.064 4.422 4.340 0.030 0.000 0.223 27 L C 2.206 179.077 176.870 0.001 0.000 1.140 27 L CA 0.425 55.266 54.840 0.001 0.000 0.842 27 L CB 0.060 42.120 42.059 0.002 0.000 0.953 27 L HN 0.432 nan 8.230 nan 0.000 0.452 28 E N 0.771 120.970 120.200 -0.001 0.000 2.021 28 E HA -0.158 4.211 4.350 0.030 0.000 0.189 28 E C 2.176 178.775 176.600 -0.002 0.000 0.980 28 E CA 1.409 57.809 56.400 -0.001 0.000 0.803 28 E CB 0.164 29.863 29.700 -0.003 0.000 0.766 28 E HN 0.458 nan 8.360 nan 0.000 0.449 29 S N 0.049 115.747 115.700 -0.004 0.000 2.522 29 S HA 0.027 4.515 4.470 0.030 0.000 0.227 29 S C 0.548 175.146 174.600 -0.004 0.000 0.986 29 S CA 0.498 58.694 58.200 -0.006 0.000 0.929 29 S CB -0.091 63.102 63.200 -0.011 0.000 0.769 29 S HN 0.285 nan 8.310 nan 0.000 0.529 30 K N 0.036 120.436 120.400 -0.000 0.000 3.218 30 K HA -0.086 4.252 4.320 0.030 0.000 0.276 30 K C -0.945 175.659 176.600 0.006 0.000 1.173 30 K CA 0.577 56.867 56.287 0.006 0.000 0.812 30 K CB -1.179 31.328 32.500 0.010 0.000 1.275 30 K HN 0.327 nan 8.250 nan 0.000 0.504 31 K N 0.612 121.011 120.400 -0.001 0.000 2.328 31 K HA 0.572 4.910 4.320 0.030 0.000 0.246 31 K C -0.627 175.971 176.600 -0.002 0.000 0.955 31 K CA -0.733 55.551 56.287 -0.005 0.000 0.817 31 K CB 2.304 34.791 32.500 -0.023 0.000 1.208 31 K HN 0.220 nan 8.250 nan 0.000 0.432 32 I N 0.880 121.455 120.570 0.008 0.000 2.534 32 I HA 0.229 4.418 4.170 0.030 0.000 0.288 32 I C -0.959 175.170 176.117 0.022 0.000 1.077 32 I CA -0.327 60.973 61.300 -0.001 0.000 1.051 32 I CB 2.014 39.999 38.000 -0.026 0.000 1.234 32 I HN 0.416 nan 8.210 nan 0.000 0.425 33 T N 8.195 122.751 114.554 0.003 0.000 2.771 33 T HA 0.555 4.923 4.350 0.030 0.000 0.291 33 T C -0.187 174.537 174.700 0.040 0.000 0.954 33 T CA -0.113 61.994 62.100 0.012 0.000 1.045 33 T CB 0.644 69.499 68.868 -0.022 0.000 0.917 33 T HN 0.332 nan 8.240 nan 0.000 0.484 34 I N 2.323 122.961 120.570 0.114 0.000 2.466 34 I HA 0.232 4.420 4.170 0.030 0.000 0.289 34 I C 0.131 176.381 176.117 0.222 0.000 1.026 34 I CA -0.852 60.524 61.300 0.127 0.000 1.078 34 I CB 1.857 39.823 38.000 -0.056 0.000 1.249 34 I HN 0.706 nan 8.210 nan 0.000 0.429 35 H N 6.225 125.332 119.070 0.063 0.000 3.004 35 H HA 0.218 4.791 4.556 0.029 0.000 0.267 35 H C -0.591 174.800 175.328 0.104 0.000 1.165 35 H CA -0.632 55.427 56.048 0.018 0.000 1.450 35 H CB 0.169 29.930 29.762 -0.001 0.000 1.488 35 H HN 0.651 nan 8.280 nan 0.000 0.478 36 H N 2.197 121.527 119.070 0.432 0.000 2.567 36 H HA 0.282 4.859 4.556 0.035 0.000 0.345 36 H C -0.413 175.091 175.328 0.294 0.000 1.169 36 H CA -1.261 55.004 56.048 0.363 0.000 1.227 36 H CB 0.788 30.839 29.762 0.482 0.000 1.607 36 H HN 0.440 nan 8.280 nan 0.000 0.534 37 D N 2.037 122.654 120.400 0.361 0.000 2.363 37 D HA 0.116 4.774 4.640 0.030 0.000 0.240 37 D C -2.113 174.411 176.300 0.373 0.000 1.236 37 D CA -1.348 52.804 54.000 0.254 0.000 0.927 37 D CB -0.005 40.883 40.800 0.147 0.000 1.150 37 D HN 0.460 nan 8.370 nan 0.000 0.458 38 P HA 0.116 nan 4.420 nan 0.000 0.268 38 P C -0.380 177.089 177.300 0.282 0.000 1.208 38 P CA 0.307 63.578 63.100 0.286 0.000 0.777 38 P CB 0.436 32.243 31.700 0.178 0.000 0.875 39 I N 0.956 121.715 120.570 0.314 0.000 2.623 39 I HA 0.245 4.433 4.170 0.030 0.000 0.275 39 I C 1.035 177.204 176.117 0.087 0.000 1.108 39 I CA -0.558 60.858 61.300 0.193 0.000 1.120 39 I CB 1.277 39.426 38.000 0.249 0.000 1.249 39 I HN 0.310 nan 8.210 nan 0.000 0.500 40 A N 3.963 126.810 122.820 0.046 0.000 2.019 40 A HA -0.075 4.263 4.320 0.030 0.000 0.219 40 A C 2.420 179.974 177.584 -0.050 0.000 1.164 40 A CA 1.807 53.849 52.037 0.010 0.000 0.644 40 A CB -0.077 18.929 19.000 0.011 0.000 0.805 40 A HN 0.756 nan 8.150 nan 0.000 0.449 41 A N -0.317 122.453 122.820 -0.083 0.000 2.024 41 A HA 0.017 4.355 4.320 0.030 0.000 0.220 41 A C 1.691 179.157 177.584 -0.197 0.000 1.164 41 A CA 2.090 54.046 52.037 -0.135 0.000 0.643 41 A CB -0.628 18.275 19.000 -0.162 0.000 0.806 41 A HN 1.253 nan 8.150 nan 0.000 0.451 42 V N -5.277 114.470 119.914 -0.279 0.000 3.199 42 V HA 0.362 4.501 4.120 0.030 0.000 0.331 42 V C 0.265 176.111 176.094 -0.412 0.000 1.446 42 V CA 0.297 62.332 62.300 -0.441 0.000 1.120 42 V CB -0.924 30.412 31.823 -0.811 0.000 1.051 42 V HN 0.517 nan 8.190 nan 0.000 0.495 43 N N 0.499 119.104 118.700 -0.158 0.000 2.754 43 N HA -0.181 4.577 4.740 0.030 0.000 0.248 43 N C -0.888 174.743 175.510 0.202 0.000 1.093 43 N CA 0.875 53.932 53.050 0.013 0.000 0.699 43 N CB -1.393 37.104 38.487 0.016 0.000 1.016 43 N HN 0.748 nan 8.380 nan 0.000 0.552 44 W N 0.708 122.085 121.300 0.128 0.000 2.433 44 W HA 0.517 5.192 4.660 0.025 0.000 0.315 44 W C -1.644 174.976 176.519 0.169 0.000 1.087 44 W CA -2.159 55.287 57.345 0.169 0.000 1.205 44 W CB 0.464 30.089 29.460 0.275 0.000 1.288 44 W HN 0.049 nan 8.180 nan 0.000 0.504 45 P HA 0.066 nan 4.420 nan 0.000 0.307 45 P C -0.367 177.053 177.300 0.200 0.000 1.306 45 P CA -0.391 62.839 63.100 0.216 0.000 0.742 45 P CB 0.895 32.672 31.700 0.129 0.000 1.349 46 E N 0.170 120.446 120.200 0.126 0.000 2.493 46 E HA 0.174 4.542 4.350 0.030 0.000 0.255 46 E C -0.414 176.141 176.600 -0.074 0.000 0.999 46 E CA 0.347 56.794 56.400 0.079 0.000 0.934 46 E CB -0.331 29.446 29.700 0.130 0.000 0.940 46 E HN 0.299 nan 8.360 nan 0.000 0.473 47 M N 1.194 120.609 119.600 -0.308 0.000 2.603 47 M HA 0.353 4.851 4.480 0.030 0.000 0.275 47 M C -1.167 174.813 176.300 -0.534 0.000 1.226 47 M CA -0.928 54.116 55.300 -0.426 0.000 0.870 47 M CB 2.078 34.463 32.600 -0.358 0.000 1.716 47 M HN -0.024 nan 8.290 nan 0.000 0.482 48 T N 2.602 116.899 114.554 -0.429 0.000 2.733 48 T HA 0.681 5.050 4.350 0.030 0.000 0.294 48 T C -0.812 173.746 174.700 -0.236 0.000 0.956 48 T CA -0.336 61.588 62.100 -0.294 0.000 0.987 48 T CB 0.529 69.218 68.868 -0.298 0.000 0.920 48 T HN 0.648 nan 8.240 nan 0.000 0.470 49 M N 2.458 121.969 119.600 -0.148 0.000 2.518 49 M HA 0.475 4.974 4.480 0.030 0.000 0.300 49 M C -0.767 175.335 176.300 -0.329 0.000 1.175 49 M CA -0.909 54.203 55.300 -0.315 0.000 0.890 49 M CB 2.493 34.782 32.600 -0.519 0.000 1.710 49 M HN 0.418 nan 8.290 nan 0.000 0.453 50 R N 1.895 122.152 120.500 -0.406 0.000 2.298 50 R HA 0.460 4.819 4.340 0.030 0.000 0.310 50 R C -1.625 174.354 176.300 -0.534 0.000 1.068 50 R CA 0.222 56.136 56.100 -0.309 0.000 0.957 50 R CB 0.607 30.782 30.300 -0.208 0.000 1.003 50 R HN 0.367 nan 8.270 nan 0.000 0.454 51 F N 0.389 120.245 119.950 -0.157 0.000 2.480 51 F HA 0.329 4.873 4.527 0.028 0.000 0.329 51 F C 0.635 176.378 175.800 -0.094 0.000 1.091 51 F CA -0.610 57.294 58.000 -0.160 0.000 0.972 51 F CB 2.090 40.927 39.000 -0.272 0.000 1.150 51 F HN 0.327 nan 8.300 nan 0.000 0.467 52 T N 3.986 118.604 114.554 0.106 0.000 2.882 52 T HA 0.603 4.971 4.350 0.030 0.000 0.287 52 T C -0.186 174.565 174.700 0.086 0.000 0.992 52 T CA -0.371 61.769 62.100 0.067 0.000 1.076 52 T CB 0.951 69.852 68.868 0.054 0.000 0.961 52 T HN 0.305 nan 8.240 nan 0.000 0.490 53 I N 2.267 122.870 120.570 0.055 0.000 2.603 53 I HA 0.482 4.670 4.170 0.030 0.000 0.300 53 I C 0.608 176.750 176.117 0.041 0.000 1.017 53 I CA -0.739 60.590 61.300 0.048 0.000 1.098 53 I CB 2.313 40.330 38.000 0.029 0.000 1.279 53 I HN 0.756 nan 8.210 nan 0.000 0.437 54 T N 0.954 115.533 114.554 0.043 0.000 2.910 54 T HA 0.458 4.826 4.350 0.030 0.000 0.287 54 T C -2.302 172.416 174.700 0.029 0.000 1.050 54 T CA -1.859 60.263 62.100 0.035 0.000 1.011 54 T CB 1.662 70.555 68.868 0.041 0.000 1.195 54 T HN 0.234 nan 8.240 nan 0.000 0.540 55 P HA 0.026 nan 4.420 nan 0.000 0.226 55 P C 0.907 178.220 177.300 0.022 0.000 1.146 55 P CA 0.797 63.909 63.100 0.020 0.000 0.773 55 P CB 0.068 31.778 31.700 0.017 0.000 0.772 56 Q N -2.286 117.530 119.800 0.027 0.000 2.352 56 Q HA 0.104 4.463 4.340 0.030 0.000 0.212 56 Q C 0.302 176.322 176.000 0.034 0.000 0.888 56 Q CA 0.399 56.219 55.803 0.029 0.000 0.934 56 Q CB -0.567 28.189 28.738 0.030 0.000 1.093 56 Q HN 0.073 nan 8.270 nan 0.000 0.523 57 T N 2.055 116.633 114.554 0.039 0.000 2.829 57 T HA 0.062 4.430 4.350 0.030 0.000 0.293 57 T C -0.107 174.615 174.700 0.036 0.000 0.970 57 T CA 0.192 62.319 62.100 0.045 0.000 1.168 57 T CB 0.286 69.181 68.868 0.047 0.000 0.911 57 T HN 0.028 nan 8.240 nan 0.000 0.535 58 K N 4.588 125.010 120.400 0.038 0.000 2.338 58 K HA 0.283 4.622 4.320 0.030 0.000 0.290 58 K C 0.097 176.715 176.600 0.031 0.000 1.069 58 K CA 0.151 56.456 56.287 0.031 0.000 0.941 58 K CB 0.392 32.909 32.500 0.029 0.000 1.023 58 K HN 0.483 nan 8.250 nan 0.000 0.477 59 M N 1.409 121.024 119.600 0.024 0.000 2.508 59 M HA 0.277 4.775 4.480 0.030 0.000 0.327 59 M C -0.250 176.061 176.300 0.019 0.000 1.160 59 M CA -0.584 54.729 55.300 0.022 0.000 0.980 59 M CB 2.183 34.793 32.600 0.016 0.000 1.693 59 M HN 0.451 nan 8.290 nan 0.000 0.452 60 S N 0.424 116.136 115.700 0.019 0.000 2.745 60 S HA 0.292 4.780 4.470 0.030 0.000 0.292 60 S C -0.562 174.046 174.600 0.013 0.000 1.133 60 S CA -0.897 57.312 58.200 0.016 0.000 0.998 60 S CB 1.453 64.664 63.200 0.019 0.000 1.087 60 S HN 0.630 nan 8.310 nan 0.000 0.551 61 E N 1.260 121.466 120.200 0.011 0.000 2.217 61 E HA 0.305 4.674 4.350 0.030 0.000 0.279 61 E C -1.003 175.602 176.600 0.009 0.000 1.068 61 E CA -0.294 56.111 56.400 0.009 0.000 0.882 61 E CB 0.019 29.724 29.700 0.007 0.000 1.039 61 E HN 0.425 nan 8.360 nan 0.000 0.418 62 I N 1.437 122.011 120.570 0.006 0.000 2.569 62 I HA 0.554 4.742 4.170 0.030 0.000 0.296 62 I C -0.896 175.222 176.117 0.003 0.000 1.028 62 I CA -0.862 60.441 61.300 0.006 0.000 1.082 62 I CB 1.903 39.905 38.000 0.003 0.000 1.264 62 I HN 0.118 nan 8.210 nan 0.000 0.429 63 K N 2.478 122.880 120.400 0.004 0.000 2.281 63 K HA 0.622 4.960 4.320 0.030 0.000 0.242 63 K C -0.517 176.085 176.600 0.004 0.000 0.971 63 K CA -0.755 55.534 56.287 0.003 0.000 0.834 63 K CB 1.842 34.344 32.500 0.005 0.000 1.181 63 K HN 0.717 nan 8.250 nan 0.000 0.435 64 T N 1.022 115.578 114.554 0.003 0.000 2.923 64 T HA 0.196 4.564 4.350 0.030 0.000 0.304 64 T C 1.189 175.894 174.700 0.009 0.000 1.044 64 T CA 1.871 63.975 62.100 0.006 0.000 1.141 64 T CB 0.019 68.890 68.868 0.004 0.000 1.023 64 T HN 0.815 nan 8.240 nan 0.000 0.533 65 G N 2.944 111.753 108.800 0.014 0.000 2.179 65 G HA2 -0.219 3.759 3.960 0.030 0.000 0.260 65 G HA3 -0.219 3.759 3.960 0.030 0.000 0.260 65 G C -0.031 174.877 174.900 0.015 0.000 0.977 65 G CA 0.012 45.121 45.100 0.015 0.000 0.641 65 G HN 0.711 nan 8.290 nan 0.000 0.533 66 D N 0.601 121.011 120.400 0.015 0.000 2.341 66 D HA 0.483 5.142 4.640 0.030 0.000 0.245 66 D C 0.588 176.904 176.300 0.027 0.000 1.106 66 D CA 0.077 54.088 54.000 0.018 0.000 0.905 66 D CB 0.892 41.702 40.800 0.017 0.000 1.202 66 D HN 0.240 nan 8.370 nan 0.000 0.426 67 K N 0.993 121.410 120.400 0.029 0.000 2.258 67 K HA 0.420 4.758 4.320 0.030 0.000 0.284 67 K C -0.734 175.901 176.600 0.057 0.000 1.051 67 K CA -0.574 55.737 56.287 0.040 0.000 0.923 67 K CB 0.762 33.278 32.500 0.027 0.000 1.046 67 K HN 0.236 nan 8.250 nan 0.000 0.474 68 V N 0.163 120.135 119.914 0.097 0.000 2.962 68 V HA 0.894 5.032 4.120 0.030 0.000 0.313 68 V C -0.906 175.300 176.094 0.187 0.000 1.099 68 V CA -1.198 61.182 62.300 0.133 0.000 0.971 68 V CB 1.766 33.668 31.823 0.133 0.000 1.028 68 V HN 0.744 nan 8.190 nan 0.000 0.430 69 A N 3.896 126.805 122.820 0.148 0.000 2.318 69 A HA 1.014 5.353 4.320 0.030 0.000 0.324 69 A C -0.813 176.872 177.584 0.169 0.000 1.170 69 A CA -0.542 51.543 52.037 0.079 0.000 0.810 69 A CB 0.873 19.882 19.000 0.015 0.000 1.198 69 A HN 1.839 nan 8.150 nan 0.000 0.484 70 F N 0.441 120.381 119.950 -0.017 0.000 2.631 70 F HA 0.658 5.194 4.527 0.016 0.000 0.308 70 F C -0.813 175.005 175.800 0.029 0.000 1.097 70 F CA -1.232 56.757 58.000 -0.019 0.000 0.952 70 F CB 1.498 40.443 39.000 -0.092 0.000 1.307 70 F HN 0.385 nan 8.300 nan 0.000 0.450 71 N N 1.951 120.769 118.700 0.198 0.000 2.361 71 N HA 0.648 5.406 4.740 0.030 0.000 0.302 71 N C -1.531 174.171 175.510 0.321 0.000 1.074 71 N CA -0.334 52.792 53.050 0.127 0.000 0.850 71 N CB 2.597 41.105 38.487 0.035 0.000 1.228 71 N HN 0.789 nan 8.380 nan 0.000 0.491 72 F N -1.275 118.729 119.950 0.090 0.000 2.645 72 F HA 0.724 5.262 4.527 0.019 0.000 0.310 72 F C -0.789 175.074 175.800 0.104 0.000 1.102 72 F CA -1.203 56.882 58.000 0.142 0.000 0.952 72 F CB 0.747 39.905 39.000 0.264 0.000 1.326 72 F HN 0.189 nan 8.300 nan 0.000 0.456 73 V N -0.383 119.655 119.914 0.206 0.000 2.960 73 V HA 0.669 4.807 4.120 0.030 0.000 0.315 73 V C -1.159 175.087 176.094 0.254 0.000 1.087 73 V CA -0.789 61.556 62.300 0.076 0.000 0.982 73 V CB 1.896 33.745 31.823 0.043 0.000 1.039 73 V HN 0.978 nan 8.190 nan 0.000 0.437 74 Q N 2.144 122.038 119.800 0.158 0.000 2.293 74 Q HA 0.695 5.053 4.340 0.030 0.000 0.261 74 Q C -1.228 174.841 176.000 0.115 0.000 0.960 74 Q CA -0.517 55.402 55.803 0.194 0.000 0.882 74 Q CB 2.000 30.840 28.738 0.170 0.000 1.275 74 Q HN 0.935 nan 8.270 nan 0.000 0.445 75 Q N 0.794 120.664 119.800 0.117 0.000 2.403 75 Q HA 0.636 4.994 4.340 0.030 0.000 0.267 75 Q C -0.128 175.917 176.000 0.075 0.000 0.991 75 Q CA -0.563 55.287 55.803 0.078 0.000 0.906 75 Q CB 1.361 30.137 28.738 0.063 0.000 1.422 75 Q HN 0.730 nan 8.270 nan 0.000 0.400 76 G N 3.270 112.105 108.800 0.059 0.000 2.552 76 G HA2 -0.426 3.553 3.960 0.030 0.000 0.265 76 G HA3 -0.426 3.553 3.960 0.030 0.000 0.265 76 G C 0.109 175.047 174.900 0.063 0.000 1.234 76 G CA 0.518 45.650 45.100 0.052 0.000 0.944 76 G HN 1.352 nan 8.290 nan 0.000 0.568 77 N N -0.083 118.648 118.700 0.052 0.000 2.268 77 N HA 0.345 5.103 4.740 0.030 0.000 0.204 77 N C 0.646 176.185 175.510 0.048 0.000 1.124 77 N CA 0.010 53.092 53.050 0.053 0.000 0.838 77 N CB 0.091 38.595 38.487 0.029 0.000 0.994 77 N HN 0.611 nan 8.380 nan 0.000 0.489 78 L N 0.147 121.407 121.223 0.062 0.000 2.334 78 L HA 0.376 4.734 4.340 0.030 0.000 0.277 78 L C -0.157 176.789 176.870 0.126 0.000 1.075 78 L CA -0.774 54.103 54.840 0.062 0.000 0.804 78 L CB 1.572 43.668 42.059 0.061 0.000 1.174 78 L HN 0.106 nan 8.230 nan 0.000 0.438 79 S N 3.641 119.408 115.700 0.113 0.000 2.532 79 S HA 0.532 5.021 4.470 0.030 0.000 0.318 79 S C -0.431 174.359 174.600 0.316 0.000 1.083 79 S CA -0.498 57.860 58.200 0.264 0.000 1.131 79 S CB 0.434 63.709 63.200 0.125 0.000 0.973 79 S HN 0.304 nan 8.310 nan 0.000 0.468 80 L N 4.206 125.641 121.223 0.353 0.000 2.272 80 L HA 0.488 4.846 4.340 0.030 0.000 0.289 80 L C -0.246 176.810 176.870 0.310 0.000 1.032 80 L CA -0.469 54.530 54.840 0.265 0.000 0.810 80 L CB 0.944 43.109 42.059 0.177 0.000 1.205 80 L HN 0.403 nan 8.230 nan 0.000 0.422 81 L N 4.002 125.371 121.223 0.244 0.000 2.410 81 L HA 0.106 4.464 4.340 0.030 0.000 0.273 81 L C 1.134 178.099 176.870 0.159 0.000 1.152 81 L CA -0.000 54.967 54.840 0.212 0.000 0.855 81 L CB 0.783 42.904 42.059 0.102 0.000 1.129 81 L HN 0.736 nan 8.230 nan 0.000 0.463 82 Q N 2.108 122.004 119.800 0.160 0.000 2.349 82 Q HA 0.110 4.468 4.340 0.030 0.000 0.209 82 Q C -0.198 175.851 176.000 0.081 0.000 0.920 82 Q CA 0.564 56.428 55.803 0.102 0.000 0.901 82 Q CB 0.825 29.611 28.738 0.080 0.000 1.021 82 Q HN 0.827 nan 8.270 nan 0.000 0.519 83 D N -1.163 119.296 120.400 0.098 0.000 2.671 83 D HA 0.400 5.058 4.640 0.030 0.000 0.273 83 D C -1.110 175.255 176.300 0.108 0.000 1.264 83 D CA -0.667 53.381 54.000 0.080 0.000 0.788 83 D CB 1.536 42.369 40.800 0.056 0.000 1.324 83 D HN -0.001 nan 8.370 nan 0.000 0.424 84 I N -0.243 120.377 120.570 0.083 0.000 2.710 84 I HA 0.373 4.561 4.170 0.030 0.000 0.290 84 I C -1.950 174.206 176.117 0.064 0.000 1.318 84 I CA -0.403 60.954 61.300 0.096 0.000 1.045 84 I CB 1.753 39.780 38.000 0.044 0.000 1.307 84 I HN 0.609 nan 8.210 nan 0.000 0.424 85 K N 5.970 126.414 120.400 0.074 0.000 2.480 85 K HA 0.673 5.011 4.320 0.030 0.000 0.258 85 K C -1.698 174.934 176.600 0.052 0.000 0.990 85 K CA -0.908 55.409 56.287 0.049 0.000 0.857 85 K CB 2.227 34.750 32.500 0.039 0.000 1.384 85 K HN 0.273 nan 8.250 nan 0.000 0.446 86 V N 1.755 121.691 119.914 0.037 0.000 2.614 86 V HA 0.035 4.173 4.120 0.030 0.000 0.291 86 V C 0.712 176.825 176.094 0.031 0.000 1.049 86 V CA -0.015 62.306 62.300 0.034 0.000 1.038 86 V CB 1.193 33.030 31.823 0.023 0.000 0.980 86 V HN 0.987 nan 8.190 nan 0.000 0.481 87 S N 2.578 118.299 115.700 0.034 0.000 2.497 87 S HA 0.345 4.833 4.470 0.030 0.000 0.218 87 S C 0.550 175.162 174.600 0.019 0.000 1.023 87 S CA 0.950 59.166 58.200 0.025 0.000 0.913 87 S CB 0.337 63.554 63.200 0.028 0.000 0.800 87 S HN 1.053 nan 8.310 nan 0.000 0.505 88 Q N 0.000 119.811 119.800 0.019 0.000 2.315 88 Q HA 0.000 4.358 4.340 0.030 0.000 0.214 88 Q CA 0.000 nan 55.803 nan 0.000 1.022 88 Q CB 0.000 nan 28.738 nan 0.000 1.108 88 Q HN 0.000 nan 8.270 nan 0.000 0.481