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 2vxa_1_A DATA FIRST_RESID 3 DATA SEQUENCE DHVYKIVELT GSSPNGIEEA VNNAIARAGE TLRHLRWFEV VDTRGHIEGG DATA SEQUENCE RVNHWQVTVK VGFTLEG 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.126 176.300 -0.290 0.000 2.045 3 D CA 0.000 53.813 54.000 -0.312 0.000 0.868 3 D CB 0.000 40.549 40.800 -0.418 0.000 0.688 4 H N -1.361 117.664 119.070 -0.076 0.000 3.144 4 H HA 0.427 4.984 4.556 0.000 0.000 0.336 4 H C 0.158 175.334 175.328 -0.254 0.000 1.065 4 H CA 0.478 56.406 56.048 -0.199 0.000 1.338 4 H CB 0.172 29.758 29.762 -0.294 0.000 1.251 4 H HN 0.485 nan 8.280 nan 0.000 0.602 5 V N 2.208 121.962 119.914 -0.267 0.000 2.709 5 V HA 0.300 4.420 4.120 0.000 0.000 0.308 5 V C -0.961 174.899 176.094 -0.389 0.000 1.062 5 V CA -0.873 61.299 62.300 -0.213 0.000 0.901 5 V CB 1.139 32.910 31.823 -0.087 0.000 1.003 5 V HN 0.624 nan 8.190 nan 0.000 0.425 6 Y N 2.088 122.404 120.300 0.027 0.000 2.468 6 Y HA 0.658 5.208 4.550 0.000 0.000 0.342 6 Y C 0.102 175.873 175.900 -0.216 0.000 1.021 6 Y CA -0.889 57.178 58.100 -0.055 0.000 1.079 6 Y CB 1.809 40.354 38.460 0.143 0.000 1.226 6 Y HN 0.501 nan 8.280 nan 0.000 0.460 7 K N 2.515 122.655 120.400 -0.434 0.000 2.164 7 K HA 0.696 5.016 4.320 0.000 0.000 0.258 7 K C -1.513 174.739 176.600 -0.579 0.000 0.951 7 K CA -0.444 55.509 56.287 -0.557 0.000 0.844 7 K CB 0.896 32.911 32.500 -0.810 0.000 1.099 7 K HN 0.712 nan 8.250 nan 0.000 0.435 8 I N 5.225 125.641 120.570 -0.257 0.000 2.382 8 I HA 0.226 4.396 4.170 0.000 0.000 0.286 8 I C -0.410 175.686 176.117 -0.035 0.000 1.002 8 I CA -1.139 60.061 61.300 -0.166 0.000 1.135 8 I CB 1.646 39.593 38.000 -0.087 0.000 1.288 8 I HN 0.351 nan 8.210 nan 0.000 0.448 9 V N 2.054 122.005 119.914 0.061 0.000 2.732 9 V HA 0.566 4.686 4.120 0.000 0.000 0.310 9 V C -0.332 175.791 176.094 0.048 0.000 1.053 9 V CA -0.679 61.676 62.300 0.093 0.000 0.957 9 V CB 1.876 33.803 31.823 0.174 0.000 1.018 9 V HN 0.798 nan 8.190 nan 0.000 0.452 10 E N 2.485 122.709 120.200 0.039 0.000 2.133 10 E HA 0.693 5.043 4.350 0.000 0.000 0.274 10 E C -1.457 175.156 176.600 0.021 0.000 0.930 10 E CA -0.580 55.837 56.400 0.029 0.000 0.770 10 E CB 1.379 31.097 29.700 0.029 0.000 1.104 10 E HN 0.768 nan 8.360 nan 0.000 0.403 11 L N 2.644 123.875 121.223 0.013 0.000 2.388 11 L HA 0.511 4.851 4.340 0.000 0.000 0.264 11 L C -0.235 176.635 176.870 0.001 0.000 0.998 11 L CA -0.957 53.882 54.840 -0.001 0.000 0.817 11 L CB 2.318 44.366 42.059 -0.018 0.000 1.338 11 L HN 0.411 nan 8.230 nan 0.000 0.414 12 T N 0.370 114.923 114.554 -0.003 0.000 2.815 12 T HA 0.665 5.015 4.350 0.000 0.000 0.289 12 T C -0.062 174.635 174.700 -0.004 0.000 1.000 12 T CA -0.428 61.675 62.100 0.005 0.000 0.958 12 T CB 0.935 69.811 68.868 0.014 0.000 0.944 12 T HN 0.741 nan 8.240 nan 0.000 0.442 13 G N 2.486 111.284 108.800 -0.003 0.000 2.425 13 G HA2 0.534 4.494 3.960 0.000 0.000 0.302 13 G HA3 0.534 4.494 3.960 0.000 0.000 0.302 13 G C -0.636 174.281 174.900 0.030 0.000 1.159 13 G CA -0.532 44.565 45.100 -0.006 0.000 0.865 13 G HN 0.783 nan 8.290 nan 0.000 0.515 14 S N -0.835 114.885 115.700 0.033 0.000 2.532 14 S HA 0.790 5.260 4.470 0.000 0.000 0.301 14 S C -0.477 174.192 174.600 0.115 0.000 1.083 14 S CA -0.453 57.794 58.200 0.078 0.000 1.025 14 S CB 1.702 64.912 63.200 0.017 0.000 1.056 14 S HN 1.160 nan 8.310 nan 0.000 0.494 15 S N 2.883 118.706 115.700 0.205 0.000 2.548 15 S HA 0.499 4.969 4.470 0.000 0.000 0.278 15 S C -2.645 172.135 174.600 0.301 0.000 1.150 15 S CA -1.001 57.318 58.200 0.198 0.000 0.907 15 S CB 1.828 65.097 63.200 0.116 0.000 1.108 15 S HN 0.485 nan 8.310 nan 0.000 0.459 16 P HA 0.110 nan 4.420 nan 0.000 0.237 16 P C 0.400 177.858 177.300 0.263 0.000 1.178 16 P CA 0.539 63.759 63.100 0.199 0.000 0.766 16 P CB 0.024 31.765 31.700 0.069 0.000 0.876 17 N N -0.467 118.340 118.700 0.178 0.000 2.414 17 N HA 0.159 4.899 4.740 0.000 0.000 0.177 17 N C 1.274 176.677 175.510 -0.177 0.000 1.062 17 N CA 1.176 54.254 53.050 0.047 0.000 0.890 17 N CB 0.847 39.331 38.487 -0.004 0.000 1.070 17 N HN 0.207 nan 8.380 nan 0.000 0.454 18 G N -0.022 108.548 108.800 -0.384 0.000 2.350 18 G HA2 0.036 3.996 3.960 0.000 0.000 0.282 18 G HA3 0.036 3.996 3.960 0.000 0.000 0.282 18 G C 0.308 174.889 174.900 -0.531 0.000 1.314 18 G CA -0.543 43.958 45.100 -0.999 0.000 0.915 18 G HN -0.020 nan 8.290 nan 0.000 0.499 19 I N 0.380 120.630 120.570 -0.534 0.000 2.193 19 I HA -0.009 4.161 4.170 0.000 0.000 0.240 19 I C 2.652 178.694 176.117 -0.125 0.000 1.084 19 I CA 1.718 62.880 61.300 -0.229 0.000 1.365 19 I CB -0.259 37.630 38.000 -0.186 0.000 1.064 19 I HN 0.627 nan 8.210 nan 0.000 0.410 20 E N 0.839 120.959 120.200 -0.133 0.000 2.118 20 E HA -0.235 4.115 4.350 0.000 0.000 0.195 20 E C 2.017 178.565 176.600 -0.087 0.000 0.992 20 E CA 1.197 57.546 56.400 -0.086 0.000 0.804 20 E CB -0.129 29.529 29.700 -0.069 0.000 0.741 20 E HN 0.430 nan 8.360 nan 0.000 0.458 21 E N 0.416 120.562 120.200 -0.091 0.000 2.072 21 E HA -0.076 4.274 4.350 0.000 0.000 0.191 21 E C 1.968 178.541 176.600 -0.045 0.000 0.985 21 E CA 1.154 57.517 56.400 -0.063 0.000 0.801 21 E CB -0.384 29.284 29.700 -0.053 0.000 0.750 21 E HN 0.294 nan 8.360 nan 0.000 0.452 22 A N 0.855 123.660 122.820 -0.027 0.000 1.883 22 A HA -0.188 4.132 4.320 0.000 0.000 0.217 22 A C 2.484 180.043 177.584 -0.042 0.000 1.186 22 A CA 1.935 53.977 52.037 0.009 0.000 0.624 22 A CB -1.030 18.016 19.000 0.077 0.000 0.822 22 A HN 0.254 nan 8.150 nan 0.000 0.444 23 V N -0.117 119.746 119.914 -0.085 0.000 2.453 23 V HA -0.232 3.888 4.120 0.000 0.000 0.247 23 V C 1.756 177.721 176.094 -0.214 0.000 1.048 23 V CA 2.582 64.776 62.300 -0.176 0.000 1.049 23 V CB -1.131 30.529 31.823 -0.271 0.000 0.672 23 V HN 0.630 nan 8.190 nan 0.000 0.457 24 N N 1.110 119.711 118.700 -0.165 0.000 2.069 24 N HA -0.219 4.521 4.740 0.000 0.000 0.191 24 N C 1.714 177.162 175.510 -0.104 0.000 1.031 24 N CA 2.160 55.129 53.050 -0.135 0.000 0.852 24 N CB -0.391 38.041 38.487 -0.092 0.000 1.018 24 N HN 0.702 nan 8.380 nan 0.000 0.423 25 N N 0.315 118.970 118.700 -0.076 0.000 2.094 25 N HA -0.181 4.559 4.740 0.000 0.000 0.191 25 N C 1.788 177.256 175.510 -0.070 0.000 1.023 25 N CA 0.991 54.007 53.050 -0.057 0.000 0.857 25 N CB -0.135 38.334 38.487 -0.030 0.000 1.013 25 N HN 0.254 nan 8.380 nan 0.000 0.426 26 A N 1.020 123.789 122.820 -0.085 0.000 1.933 26 A HA -0.089 4.231 4.320 0.000 0.000 0.218 26 A C 2.121 179.640 177.584 -0.108 0.000 1.175 26 A CA 1.071 53.055 52.037 -0.088 0.000 0.628 26 A CB -0.489 18.455 19.000 -0.093 0.000 0.814 26 A HN 0.200 nan 8.150 nan 0.000 0.444 27 I N -0.613 119.872 120.570 -0.142 0.000 2.406 27 I HA -0.170 4.000 4.170 0.000 0.000 0.249 27 I C 2.913 178.967 176.117 -0.105 0.000 1.122 27 I CA 0.750 61.965 61.300 -0.142 0.000 1.431 27 I CB -0.221 37.661 38.000 -0.197 0.000 1.087 27 I HN 0.346 nan 8.210 nan 0.000 0.424 28 A N 0.775 123.540 122.820 -0.091 0.000 1.851 28 A HA -0.239 4.081 4.320 0.000 0.000 0.216 28 A C 2.403 179.942 177.584 -0.075 0.000 1.195 28 A CA 1.554 53.547 52.037 -0.073 0.000 0.622 28 A CB -0.619 18.346 19.000 -0.060 0.000 0.831 28 A HN 0.229 nan 8.150 nan 0.000 0.444 29 R N -0.656 119.801 120.500 -0.073 0.000 2.159 29 R HA -0.112 4.228 4.340 0.000 0.000 0.237 29 R C 2.313 178.560 176.300 -0.090 0.000 1.131 29 R CA 1.245 57.302 56.100 -0.071 0.000 0.982 29 R CB -0.585 29.680 30.300 -0.060 0.000 0.868 29 R HN 0.563 nan 8.270 nan 0.000 0.453 30 A N -0.155 122.602 122.820 -0.104 0.000 1.929 30 A HA -0.011 4.309 4.320 0.000 0.000 0.216 30 A C 2.293 179.776 177.584 -0.170 0.000 1.176 30 A CA 1.474 53.426 52.037 -0.142 0.000 0.628 30 A CB -0.653 18.264 19.000 -0.139 0.000 0.816 30 A HN 0.418 nan 8.150 nan 0.000 0.444 31 G N -0.385 108.335 108.800 -0.133 0.000 2.422 31 G HA2 -0.160 3.801 3.960 0.000 0.000 0.218 31 G HA3 -0.160 3.801 3.960 0.000 0.000 0.218 31 G C 1.354 176.181 174.900 -0.121 0.000 1.140 31 G CA 0.911 45.935 45.100 -0.127 0.000 0.775 31 G HN 0.648 nan 8.290 nan 0.000 0.545 32 E N -0.562 119.576 120.200 -0.103 0.000 2.077 32 E HA -0.124 4.227 4.350 0.000 0.000 0.193 32 E C 2.505 179.044 176.600 -0.101 0.000 0.989 32 E CA 1.504 57.851 56.400 -0.088 0.000 0.800 32 E CB -0.082 29.575 29.700 -0.072 0.000 0.746 32 E HN 0.429 nan 8.360 nan 0.000 0.452 33 T N -0.522 113.958 114.554 -0.124 0.000 3.034 33 T HA 0.073 4.423 4.350 0.000 0.000 0.248 33 T C 0.445 175.036 174.700 -0.182 0.000 1.040 33 T CA -0.110 61.913 62.100 -0.128 0.000 1.107 33 T CB 0.255 69.056 68.868 -0.111 0.000 0.932 33 T HN -0.180 nan 8.240 nan 0.000 0.474 34 L N 2.366 123.428 121.223 -0.269 0.000 2.335 34 L HA 0.678 5.019 4.340 0.000 0.000 0.268 34 L C 0.231 176.898 176.870 -0.339 0.000 1.016 34 L CA -0.814 53.774 54.840 -0.421 0.000 0.805 34 L CB 1.441 42.990 42.059 -0.849 0.000 1.311 34 L HN 0.383 nan 8.230 nan 0.000 0.456 35 R N -0.710 119.588 120.500 -0.336 0.000 2.725 35 R HA 0.490 4.830 4.340 0.000 0.000 0.277 35 R C -1.047 175.145 176.300 -0.181 0.000 0.987 35 R CA -0.762 55.147 56.100 -0.319 0.000 0.901 35 R CB 1.089 31.159 30.300 -0.384 0.000 1.207 35 R HN 0.719 nan 8.270 nan 0.000 0.463 36 H N 0.575 119.678 119.070 0.054 0.000 2.882 36 H HA -0.108 4.448 4.556 0.000 0.000 0.314 36 H C -0.569 174.876 175.328 0.196 0.000 1.270 36 H CA 0.378 56.504 56.048 0.129 0.000 1.165 36 H CB -1.457 28.402 29.762 0.162 0.000 1.436 36 H HN 0.431 nan 8.280 nan 0.000 0.431 37 L N 0.692 122.020 121.223 0.175 0.000 2.477 37 L HA 0.069 4.409 4.340 0.000 0.000 0.272 37 L C 1.568 178.568 176.870 0.217 0.000 1.157 37 L CA 0.224 55.168 54.840 0.173 0.000 0.889 37 L CB 0.536 42.629 42.059 0.057 0.000 1.158 37 L HN 0.393 nan 8.230 nan 0.000 0.473 38 R N 3.035 123.692 120.500 0.262 0.000 2.119 38 R HA 0.169 4.509 4.340 0.000 0.000 0.202 38 R C -0.147 176.393 176.300 0.400 0.000 1.114 38 R CA 0.599 56.906 56.100 0.345 0.000 1.089 38 R CB 0.360 30.957 30.300 0.496 0.000 1.000 38 R HN 0.775 nan 8.270 nan 0.000 0.487 39 W N 0.383 121.743 121.300 0.099 0.000 3.047 39 W HA 0.619 5.280 4.660 0.001 0.000 0.341 39 W C -1.323 175.298 176.519 0.170 0.000 1.225 39 W CA -1.439 55.945 57.345 0.065 0.000 1.150 39 W CB 0.489 29.907 29.460 -0.071 0.000 1.470 39 W HN -0.075 nan 8.180 nan 0.000 0.578 40 F N -0.283 119.698 119.950 0.052 0.000 2.664 40 F HA 0.790 5.317 4.527 0.000 0.000 0.317 40 F C -1.326 174.552 175.800 0.129 0.000 1.108 40 F CA -1.509 56.450 58.000 -0.068 0.000 0.957 40 F CB 2.253 41.229 39.000 -0.039 0.000 1.365 40 F HN 0.609 nan 8.300 nan 0.000 0.475 41 E N 1.478 121.799 120.200 0.202 0.000 2.290 41 E HA 0.504 4.854 4.350 0.000 0.000 0.274 41 E C -1.954 174.794 176.600 0.246 0.000 0.889 41 E CA -0.929 55.548 56.400 0.128 0.000 0.760 41 E CB 2.819 32.599 29.700 0.135 0.000 1.206 41 E HN 0.696 nan 8.360 nan 0.000 0.419 42 V N 4.909 124.960 119.914 0.227 0.000 2.470 42 V HA 0.023 4.143 4.120 0.000 0.000 0.276 42 V C 1.207 177.376 176.094 0.124 0.000 1.040 42 V CA 0.192 62.612 62.300 0.199 0.000 1.008 42 V CB 1.073 33.008 31.823 0.187 0.000 0.990 42 V HN 0.689 nan 8.190 nan 0.000 0.477 43 V N 2.639 122.617 119.914 0.106 0.000 2.992 43 V HA 0.301 4.421 4.120 0.000 0.000 0.250 43 V C 0.320 176.458 176.094 0.072 0.000 1.090 43 V CA 1.439 63.788 62.300 0.080 0.000 1.101 43 V CB 0.291 32.155 31.823 0.069 0.000 0.743 43 V HN 0.981 nan 8.190 nan 0.000 0.468 44 D N -1.334 119.114 120.400 0.080 0.000 2.747 44 D HA 0.364 5.004 4.640 0.000 0.000 0.218 44 D C -1.188 175.166 176.300 0.089 0.000 1.230 44 D CA -0.030 54.014 54.000 0.074 0.000 0.774 44 D CB 1.656 42.492 40.800 0.060 0.000 1.667 44 D HN 0.127 nan 8.370 nan 0.000 0.499 45 T N 3.501 118.115 114.554 0.099 0.000 2.840 45 T HA 0.704 5.054 4.350 0.000 0.000 0.287 45 T C -0.201 174.570 174.700 0.120 0.000 0.991 45 T CA -0.670 61.512 62.100 0.136 0.000 0.964 45 T CB 1.142 70.116 68.868 0.176 0.000 0.954 45 T HN 0.309 nan 8.240 nan 0.000 0.438 46 R N 1.005 121.571 120.500 0.111 0.000 2.987 46 R HA 0.926 5.267 4.340 0.000 0.000 0.248 46 R C -0.304 176.003 176.300 0.013 0.000 1.264 46 R CA -1.252 54.880 56.100 0.053 0.000 1.026 46 R CB 1.908 32.231 30.300 0.040 0.000 1.286 46 R HN 0.774 nan 8.270 nan 0.000 0.483 47 G N -0.797 107.970 108.800 -0.054 0.000 2.547 47 G HA2 0.178 4.138 3.960 0.000 0.000 0.291 47 G HA3 0.178 4.138 3.960 0.000 0.000 0.291 47 G C -2.124 172.741 174.900 -0.059 0.000 1.471 47 G CA -0.544 44.486 45.100 -0.117 0.000 0.798 47 G HN 0.479 nan 8.290 nan 0.000 0.504 48 H N 0.175 119.185 119.070 -0.100 0.000 2.458 48 H HA 0.591 5.147 4.556 0.001 0.000 0.330 48 H C -0.565 174.697 175.328 -0.109 0.000 1.111 48 H CA -0.257 55.764 56.048 -0.045 0.000 1.245 48 H CB 1.385 31.202 29.762 0.091 0.000 1.456 48 H HN 0.290 nan 8.280 nan 0.000 0.488 49 I N 3.988 124.206 120.570 -0.588 0.000 2.362 49 I HA 0.129 4.299 4.170 0.000 0.000 0.289 49 I C -0.393 175.502 176.117 -0.370 0.000 0.994 49 I CA -0.456 60.616 61.300 -0.381 0.000 1.158 49 I CB 1.734 39.567 38.000 -0.279 0.000 1.315 49 I HN 0.502 nan 8.210 nan 0.000 0.451 50 E N 4.475 124.579 120.200 -0.160 0.000 2.234 50 E HA 0.644 4.994 4.350 0.000 0.000 0.266 50 E C 0.312 176.881 176.600 -0.052 0.000 0.877 50 E CA 0.256 56.623 56.400 -0.055 0.000 0.758 50 E CB 1.719 31.443 29.700 0.039 0.000 1.170 50 E HN 0.743 nan 8.360 nan 0.000 0.415 51 G N 3.252 112.029 108.800 -0.038 0.000 2.583 51 G HA2 -0.280 3.680 3.960 0.000 0.000 0.292 51 G HA3 -0.280 3.680 3.960 0.000 0.000 0.292 51 G C 0.612 175.480 174.900 -0.054 0.000 1.203 51 G CA 0.014 45.093 45.100 -0.036 0.000 0.987 51 G HN 1.085 nan 8.290 nan 0.000 0.554 52 G N 0.352 109.123 108.800 -0.048 0.000 4.044 52 G HA2 0.618 4.578 3.960 0.000 0.000 0.297 52 G HA3 0.618 4.578 3.960 0.000 0.000 0.297 52 G C 0.311 175.175 174.900 -0.060 0.000 1.101 52 G CA 0.717 45.785 45.100 -0.055 0.000 0.884 52 G HN 0.937 nan 8.290 nan 0.000 0.538 53 R N -1.170 119.286 120.500 -0.073 0.000 2.771 53 R HA 0.628 4.969 4.340 0.000 0.000 0.274 53 R C -1.125 175.100 176.300 -0.124 0.000 0.987 53 R CA -0.952 55.103 56.100 -0.076 0.000 0.908 53 R CB 1.734 32.010 30.300 -0.041 0.000 1.213 53 R HN -0.141 nan 8.270 nan 0.000 0.468 54 V N 3.167 122.986 119.914 -0.159 0.000 2.446 54 V HA -0.028 4.092 4.120 0.000 0.000 0.276 54 V C 0.664 176.634 176.094 -0.206 0.000 1.030 54 V CA -0.066 62.064 62.300 -0.283 0.000 1.033 54 V CB 0.231 31.731 31.823 -0.539 0.000 0.993 54 V HN 0.984 nan 8.190 nan 0.000 0.477 55 N N 3.722 122.301 118.700 -0.202 0.000 2.322 55 N HA 0.014 4.754 4.740 0.000 0.000 0.181 55 N C 0.181 175.414 175.510 -0.462 0.000 1.088 55 N CA 0.122 53.011 53.050 -0.268 0.000 0.885 55 N CB 0.343 38.673 38.487 -0.261 0.000 1.013 55 N HN 0.773 nan 8.380 nan 0.000 0.472 56 H N -1.100 117.940 119.070 -0.050 0.000 2.840 56 H HA 0.325 4.881 4.556 0.001 0.000 0.340 56 H C -1.429 173.832 175.328 -0.112 0.000 1.004 56 H CA -0.731 55.314 56.048 -0.004 0.000 1.288 56 H CB 0.774 30.551 29.762 0.024 0.000 1.607 56 H HN 0.033 nan 8.280 nan 0.000 0.522 57 W N 2.849 124.234 121.300 0.142 0.000 2.322 57 W HA 0.358 5.018 4.660 0.000 0.000 0.307 57 W C -0.285 176.280 176.519 0.077 0.000 1.220 57 W CA -0.437 56.960 57.345 0.088 0.000 1.210 57 W CB 0.888 30.380 29.460 0.052 0.000 1.223 57 W HN 0.470 nan 8.180 nan 0.000 0.511 58 Q N 2.601 122.549 119.800 0.248 0.000 2.413 58 Q HA 0.424 4.764 4.340 0.000 0.000 0.258 58 Q C -0.960 175.126 176.000 0.144 0.000 1.037 58 Q CA -0.629 55.263 55.803 0.149 0.000 0.764 58 Q CB 1.769 30.556 28.738 0.082 0.000 1.217 58 Q HN 0.211 nan 8.270 nan 0.000 0.490 59 V N 2.188 122.177 119.914 0.124 0.000 2.347 59 V HA 0.356 4.477 4.120 0.000 0.000 0.280 59 V C 0.302 176.434 176.094 0.064 0.000 1.021 59 V CA -0.628 61.733 62.300 0.102 0.000 0.847 59 V CB 1.443 33.320 31.823 0.090 0.000 0.990 59 V HN 0.738 nan 8.190 nan 0.000 0.444 60 T N 4.029 118.622 114.554 0.065 0.000 2.882 60 T HA 0.701 5.051 4.350 0.000 0.000 0.287 60 T C -0.794 173.945 174.700 0.064 0.000 0.992 60 T CA -0.371 61.760 62.100 0.051 0.000 1.076 60 T CB 1.556 70.450 68.868 0.043 0.000 0.961 60 T HN 0.480 nan 8.240 nan 0.000 0.490 61 V N 3.555 123.502 119.914 0.055 0.000 2.971 61 V HA 0.602 4.722 4.120 0.000 0.000 0.309 61 V C -1.096 175.041 176.094 0.071 0.000 1.130 61 V CA -0.995 61.357 62.300 0.086 0.000 0.964 61 V CB 2.563 34.413 31.823 0.045 0.000 1.029 61 V HN 1.029 nan 8.190 nan 0.000 0.427 62 K N 3.210 123.668 120.400 0.097 0.000 2.235 62 K HA 0.743 5.063 4.320 0.000 0.000 0.266 62 K C -1.399 175.195 176.600 -0.010 0.000 0.980 62 K CA -0.482 55.829 56.287 0.040 0.000 0.849 62 K CB 1.996 34.522 32.500 0.043 0.000 1.098 62 K HN 0.459 nan 8.250 nan 0.000 0.445 63 V N 2.197 122.074 119.914 -0.062 0.000 2.448 63 V HA 0.454 4.574 4.120 0.000 0.000 0.295 63 V C 0.304 176.226 176.094 -0.288 0.000 1.025 63 V CA -0.925 61.298 62.300 -0.128 0.000 0.859 63 V CB 1.697 33.517 31.823 -0.005 0.000 0.988 63 V HN 0.907 nan 8.190 nan 0.000 0.431 64 G N 4.246 112.560 108.800 -0.809 0.000 2.343 64 G HA2 0.740 4.700 3.960 0.000 0.000 0.319 64 G HA3 0.740 4.700 3.960 0.000 0.000 0.319 64 G C -1.067 173.610 174.900 -0.372 0.000 1.126 64 G CA -0.340 44.073 45.100 -1.145 0.000 0.889 64 G HN 0.741 nan 8.290 nan 0.000 0.457 65 F N -0.610 119.259 119.950 -0.135 0.000 2.601 65 F HA 0.660 5.187 4.527 -0.001 0.000 0.309 65 F C -0.110 175.850 175.800 0.267 0.000 1.089 65 F CA -1.352 56.714 58.000 0.109 0.000 0.940 65 F CB 0.954 39.982 39.000 0.047 0.000 1.273 65 F HN 0.376 nan 8.300 nan 0.000 0.450 66 T N 3.793 118.618 114.554 0.452 0.000 2.870 66 T HA 0.381 4.731 4.350 0.000 0.000 0.300 66 T C 0.012 174.829 174.700 0.196 0.000 0.989 66 T CA -0.236 61.954 62.100 0.151 0.000 1.139 66 T CB 0.475 69.367 68.868 0.040 0.000 0.920 66 T HN 0.521 nan 8.240 nan 0.000 0.537 67 L N 3.663 124.889 121.223 0.004 0.000 2.276 67 L HA 0.301 4.641 4.340 0.000 0.000 0.286 67 L C 0.868 177.747 176.870 0.016 0.000 1.061 67 L CA -0.461 54.416 54.840 0.063 0.000 0.807 67 L CB 1.003 43.054 42.059 -0.013 0.000 1.177 67 L HN 0.778 nan 8.230 nan 0.000 0.429 68 E N 2.007 122.247 120.200 0.067 0.000 2.694 68 E HA 0.645 4.996 4.350 0.000 0.000 0.224 68 E C 0.440 177.060 176.600 0.034 0.000 1.068 68 E CA -0.109 56.304 56.400 0.022 0.000 1.043 68 E CB 0.107 29.810 29.700 0.005 0.000 2.367 68 E HN 0.543 nan 8.360 nan 0.000 0.565 69 G N 0.000 108.833 108.800 0.055 0.000 5.446 69 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 69 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 69 G CA 0.000 nan 45.100 nan 0.000 0.502 69 G HN 0.000 nan 8.290 nan 0.000 0.925