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_K 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 0.000 176.173 176.300 -0.212 0.000 2.045 3 D CA 0.000 53.814 54.000 -0.310 0.000 0.868 3 D CB 0.000 40.362 40.800 -0.730 0.000 0.688 4 H N -0.612 118.413 119.070 -0.075 0.000 2.603 4 H HA 0.698 5.254 4.556 0.001 0.000 0.370 4 H C -0.139 175.025 175.328 -0.272 0.000 1.225 4 H CA -0.795 55.126 56.048 -0.211 0.000 1.410 4 H CB 0.988 30.569 29.762 -0.302 0.000 1.495 4 H HN 0.519 nan 8.280 nan 0.000 0.602 5 V N 1.406 121.148 119.914 -0.287 0.000 2.686 5 V HA 0.283 4.403 4.120 0.001 0.000 0.306 5 V C -1.195 174.644 176.094 -0.425 0.000 1.065 5 V CA -0.862 61.294 62.300 -0.240 0.000 0.894 5 V CB 0.970 32.738 31.823 -0.092 0.000 1.004 5 V HN 0.675 nan 8.190 nan 0.000 0.424 6 Y N 2.157 122.456 120.300 -0.002 0.000 2.509 6 Y HA 0.693 5.244 4.550 0.001 0.000 0.341 6 Y C 0.088 175.849 175.900 -0.232 0.000 1.038 6 Y CA -0.910 57.139 58.100 -0.085 0.000 1.089 6 Y CB 1.865 40.391 38.460 0.111 0.000 1.241 6 Y HN 0.504 nan 8.280 nan 0.000 0.468 7 K N 2.244 122.382 120.400 -0.436 0.000 2.259 7 K HA 0.714 5.034 4.320 0.001 0.000 0.252 7 K C -1.646 174.629 176.600 -0.542 0.000 0.936 7 K CA -0.498 55.472 56.287 -0.528 0.000 0.810 7 K CB 1.103 33.158 32.500 -0.742 0.000 1.143 7 K HN 0.720 nan 8.250 nan 0.000 0.427 8 I N 4.941 125.380 120.570 -0.218 0.000 2.389 8 I HA 0.258 4.428 4.170 0.001 0.000 0.288 8 I C -0.485 175.630 176.117 -0.004 0.000 0.999 8 I CA -1.139 60.085 61.300 -0.127 0.000 1.129 8 I CB 1.700 39.665 38.000 -0.059 0.000 1.288 8 I HN 0.339 nan 8.210 nan 0.000 0.444 9 V N 1.909 121.873 119.914 0.082 0.000 2.667 9 V HA 0.568 4.689 4.120 0.001 0.000 0.308 9 V C -0.403 175.723 176.094 0.053 0.000 1.048 9 V CA -0.743 61.617 62.300 0.101 0.000 0.928 9 V CB 1.902 33.827 31.823 0.169 0.000 1.004 9 V HN 0.786 nan 8.190 nan 0.000 0.444 10 E N 2.567 122.792 120.200 0.041 0.000 2.109 10 E HA 0.681 5.031 4.350 0.001 0.000 0.278 10 E C -1.392 175.220 176.600 0.021 0.000 0.954 10 E CA -0.535 55.883 56.400 0.031 0.000 0.779 10 E CB 1.308 31.026 29.700 0.031 0.000 1.093 10 E HN 0.752 nan 8.360 nan 0.000 0.401 11 L N 2.699 123.930 121.223 0.013 0.000 2.354 11 L HA 0.502 4.843 4.340 0.001 0.000 0.264 11 L C -0.157 176.715 176.870 0.002 0.000 1.008 11 L CA -0.935 53.904 54.840 -0.001 0.000 0.819 11 L CB 2.303 44.350 42.059 -0.020 0.000 1.339 11 L HN 0.405 nan 8.230 nan 0.000 0.420 12 T N 0.570 115.123 114.554 -0.001 0.000 2.833 12 T HA 0.619 4.969 4.350 0.001 0.000 0.297 12 T C -0.038 174.661 174.700 -0.002 0.000 1.015 12 T CA -0.457 61.647 62.100 0.006 0.000 0.963 12 T CB 0.759 69.637 68.868 0.016 0.000 0.955 12 T HN 0.732 nan 8.240 nan 0.000 0.449 13 G N 2.724 111.524 108.800 -0.001 0.000 2.420 13 G HA2 0.509 4.469 3.960 0.001 0.000 0.284 13 G HA3 0.509 4.469 3.960 0.001 0.000 0.284 13 G C -0.516 174.405 174.900 0.035 0.000 1.177 13 G CA -0.474 44.624 45.100 -0.003 0.000 0.841 13 G HN 0.762 nan 8.290 nan 0.000 0.527 14 S N -0.517 115.207 115.700 0.040 0.000 2.532 14 S HA 0.793 5.264 4.470 0.001 0.000 0.301 14 S C -0.465 174.208 174.600 0.122 0.000 1.083 14 S CA -0.463 57.791 58.200 0.088 0.000 1.025 14 S CB 1.721 64.945 63.200 0.041 0.000 1.056 14 S HN 1.124 nan 8.310 nan 0.000 0.494 15 S N 2.870 118.694 115.700 0.207 0.000 2.570 15 S HA 0.457 4.927 4.470 0.001 0.000 0.286 15 S C -2.667 172.102 174.600 0.280 0.000 1.143 15 S CA -0.921 57.392 58.200 0.190 0.000 0.921 15 S CB 1.763 65.028 63.200 0.108 0.000 1.108 15 S HN 0.501 nan 8.310 nan 0.000 0.456 16 P HA 0.116 nan 4.420 nan 0.000 0.242 16 P C 0.421 177.859 177.300 0.230 0.000 1.197 16 P CA 0.498 63.700 63.100 0.170 0.000 0.765 16 P CB 0.062 31.787 31.700 0.042 0.000 0.936 17 N N -0.453 118.335 118.700 0.146 0.000 2.454 17 N HA 0.156 4.896 4.740 0.001 0.000 0.177 17 N C 1.259 176.644 175.510 -0.209 0.000 1.049 17 N CA 1.198 54.259 53.050 0.019 0.000 0.887 17 N CB 0.871 39.346 38.487 -0.020 0.000 1.095 17 N HN 0.204 nan 8.380 nan 0.000 0.446 18 G N -0.198 108.371 108.800 -0.385 0.000 2.345 18 G HA2 0.114 4.074 3.960 0.001 0.000 0.285 18 G HA3 0.114 4.074 3.960 0.001 0.000 0.285 18 G C 0.301 174.896 174.900 -0.508 0.000 1.297 18 G CA -0.574 43.970 45.100 -0.926 0.000 0.875 18 G HN -0.027 nan 8.290 nan 0.000 0.506 19 I N 0.328 120.588 120.570 -0.516 0.000 2.133 19 I HA -0.027 4.144 4.170 0.001 0.000 0.238 19 I C 2.668 178.712 176.117 -0.121 0.000 1.074 19 I CA 1.687 62.857 61.300 -0.216 0.000 1.342 19 I CB -0.250 37.648 38.000 -0.170 0.000 1.053 19 I HN 0.622 nan 8.210 nan 0.000 0.404 20 E N 0.823 120.946 120.200 -0.130 0.000 2.118 20 E HA -0.245 4.105 4.350 0.001 0.000 0.195 20 E C 2.006 178.553 176.600 -0.087 0.000 0.992 20 E CA 1.267 57.616 56.400 -0.086 0.000 0.804 20 E CB -0.137 29.520 29.700 -0.072 0.000 0.741 20 E HN 0.445 nan 8.360 nan 0.000 0.458 21 E N 0.336 120.480 120.200 -0.093 0.000 2.047 21 E HA -0.074 4.277 4.350 0.001 0.000 0.191 21 E C 1.976 178.548 176.600 -0.047 0.000 0.987 21 E CA 1.177 57.538 56.400 -0.065 0.000 0.799 21 E CB -0.399 29.267 29.700 -0.057 0.000 0.752 21 E HN 0.296 nan 8.360 nan 0.000 0.449 22 A N 0.905 123.709 122.820 -0.027 0.000 1.908 22 A HA -0.175 4.146 4.320 0.001 0.000 0.218 22 A C 2.474 180.035 177.584 -0.039 0.000 1.181 22 A CA 1.837 53.879 52.037 0.009 0.000 0.627 22 A CB -0.980 18.066 19.000 0.078 0.000 0.818 22 A HN 0.247 nan 8.150 nan 0.000 0.445 23 V N -0.138 119.726 119.914 -0.082 0.000 2.379 23 V HA -0.239 3.882 4.120 0.001 0.000 0.245 23 V C 1.754 177.724 176.094 -0.206 0.000 1.044 23 V CA 2.598 64.797 62.300 -0.169 0.000 1.036 23 V CB -1.132 30.536 31.823 -0.259 0.000 0.664 23 V HN 0.627 nan 8.190 nan 0.000 0.453 24 N N 1.052 119.654 118.700 -0.164 0.000 2.094 24 N HA -0.214 4.526 4.740 0.001 0.000 0.191 24 N C 1.694 177.141 175.510 -0.105 0.000 1.023 24 N CA 2.111 55.078 53.050 -0.137 0.000 0.857 24 N CB -0.366 38.064 38.487 -0.094 0.000 1.013 24 N HN 0.714 nan 8.380 nan 0.000 0.426 25 N N 0.263 118.916 118.700 -0.077 0.000 2.120 25 N HA -0.131 4.609 4.740 0.001 0.000 0.188 25 N C 1.786 177.254 175.510 -0.070 0.000 1.024 25 N CA 0.878 53.893 53.050 -0.058 0.000 0.852 25 N CB -0.094 38.376 38.487 -0.030 0.000 1.003 25 N HN 0.240 nan 8.380 nan 0.000 0.424 26 A N 1.142 123.911 122.820 -0.086 0.000 1.898 26 A HA -0.075 4.245 4.320 0.001 0.000 0.216 26 A C 2.120 179.637 177.584 -0.112 0.000 1.181 26 A CA 1.028 53.011 52.037 -0.090 0.000 0.620 26 A CB -0.506 18.439 19.000 -0.092 0.000 0.819 26 A HN 0.183 nan 8.150 nan 0.000 0.442 27 I N -0.501 119.980 120.570 -0.148 0.000 2.353 27 I HA -0.189 3.982 4.170 0.001 0.000 0.248 27 I C 2.914 178.965 176.117 -0.110 0.000 1.119 27 I CA 0.766 61.977 61.300 -0.148 0.000 1.417 27 I CB -0.204 37.672 38.000 -0.206 0.000 1.078 27 I HN 0.351 nan 8.210 nan 0.000 0.421 28 A N 0.703 123.466 122.820 -0.095 0.000 1.865 28 A HA -0.228 4.093 4.320 0.001 0.000 0.217 28 A C 2.400 179.938 177.584 -0.077 0.000 1.191 28 A CA 1.495 53.487 52.037 -0.075 0.000 0.623 28 A CB -0.564 18.399 19.000 -0.062 0.000 0.826 28 A HN 0.232 nan 8.150 nan 0.000 0.444 29 R N -0.662 119.793 120.500 -0.075 0.000 2.152 29 R HA -0.076 4.264 4.340 0.001 0.000 0.232 29 R C 2.298 178.543 176.300 -0.092 0.000 1.117 29 R CA 1.182 57.238 56.100 -0.073 0.000 0.981 29 R CB -0.536 29.728 30.300 -0.061 0.000 0.870 29 R HN 0.558 nan 8.270 nan 0.000 0.451 30 A N -0.134 122.621 122.820 -0.108 0.000 1.930 30 A HA -0.001 4.320 4.320 0.001 0.000 0.215 30 A C 2.292 179.773 177.584 -0.172 0.000 1.176 30 A CA 1.421 53.370 52.037 -0.148 0.000 0.632 30 A CB -0.685 18.225 19.000 -0.150 0.000 0.819 30 A HN 0.405 nan 8.150 nan 0.000 0.445 31 G N -0.356 108.363 108.800 -0.135 0.000 2.448 31 G HA2 -0.175 3.786 3.960 0.001 0.000 0.219 31 G HA3 -0.175 3.786 3.960 0.001 0.000 0.219 31 G C 1.354 176.184 174.900 -0.117 0.000 1.127 31 G CA 0.958 45.982 45.100 -0.126 0.000 0.766 31 G HN 0.652 nan 8.290 nan 0.000 0.552 32 E N -0.637 119.502 120.200 -0.101 0.000 2.077 32 E HA -0.114 4.236 4.350 0.001 0.000 0.193 32 E C 2.500 179.041 176.600 -0.098 0.000 0.989 32 E CA 1.488 57.836 56.400 -0.086 0.000 0.800 32 E CB -0.079 29.579 29.700 -0.070 0.000 0.746 32 E HN 0.419 nan 8.360 nan 0.000 0.452 33 T N -0.493 113.990 114.554 -0.119 0.000 3.023 33 T HA 0.080 4.430 4.350 0.001 0.000 0.249 33 T C 0.439 175.036 174.700 -0.172 0.000 1.050 33 T CA -0.125 61.902 62.100 -0.122 0.000 1.088 33 T CB 0.258 69.062 68.868 -0.106 0.000 0.946 33 T HN -0.180 nan 8.240 nan 0.000 0.480 34 L N 2.199 123.268 121.223 -0.256 0.000 2.335 34 L HA 0.693 5.033 4.340 0.001 0.000 0.268 34 L C 0.208 176.897 176.870 -0.302 0.000 1.016 34 L CA -0.841 53.766 54.840 -0.388 0.000 0.805 34 L CB 1.380 42.952 42.059 -0.813 0.000 1.311 34 L HN 0.361 nan 8.230 nan 0.000 0.456 35 R N -0.883 119.447 120.500 -0.284 0.000 2.698 35 R HA 0.474 4.815 4.340 0.001 0.000 0.275 35 R C -1.048 175.177 176.300 -0.125 0.000 1.001 35 R CA -0.748 55.188 56.100 -0.275 0.000 0.896 35 R CB 1.096 31.195 30.300 -0.335 0.000 1.218 35 R HN 0.715 nan 8.270 nan 0.000 0.462 36 H N 0.522 119.630 119.070 0.063 0.000 2.882 36 H HA -0.108 4.448 4.556 0.001 0.000 0.314 36 H C -0.547 174.896 175.328 0.193 0.000 1.270 36 H CA 0.427 56.556 56.048 0.134 0.000 1.165 36 H CB -1.491 28.371 29.762 0.167 0.000 1.436 36 H HN 0.438 nan 8.280 nan 0.000 0.431 37 L N 0.594 121.923 121.223 0.177 0.000 2.534 37 L HA 0.060 4.401 4.340 0.001 0.000 0.271 37 L C 1.586 178.583 176.870 0.211 0.000 1.178 37 L CA 0.227 55.168 54.840 0.169 0.000 0.907 37 L CB 0.518 42.608 42.059 0.051 0.000 1.164 37 L HN 0.370 nan 8.230 nan 0.000 0.482 38 R N 2.941 123.589 120.500 0.247 0.000 2.140 38 R HA 0.168 4.509 4.340 0.001 0.000 0.200 38 R C -0.220 176.309 176.300 0.383 0.000 1.069 38 R CA 0.565 56.862 56.100 0.330 0.000 1.088 38 R CB 0.423 31.006 30.300 0.473 0.000 1.012 38 R HN 0.786 nan 8.270 nan 0.000 0.500 39 W N 0.421 121.780 121.300 0.097 0.000 3.042 39 W HA 0.606 5.266 4.660 0.000 0.000 0.342 39 W C -1.427 175.190 176.519 0.164 0.000 1.240 39 W CA -1.531 55.850 57.345 0.060 0.000 1.166 39 W CB 0.486 29.898 29.460 -0.080 0.000 1.469 39 W HN -0.084 nan 8.180 nan 0.000 0.579 40 F N -0.003 119.971 119.950 0.040 0.000 2.629 40 F HA 0.786 5.313 4.527 0.000 0.000 0.316 40 F C -1.241 174.633 175.800 0.124 0.000 1.081 40 F CA -1.504 56.449 58.000 -0.078 0.000 0.954 40 F CB 2.273 41.246 39.000 -0.046 0.000 1.337 40 F HN 0.608 nan 8.300 nan 0.000 0.474 41 E N 1.561 121.856 120.200 0.159 0.000 2.275 41 E HA 0.522 4.872 4.350 0.001 0.000 0.270 41 E C -1.860 174.881 176.600 0.236 0.000 0.882 41 E CA -1.005 55.460 56.400 0.109 0.000 0.758 41 E CB 2.715 32.489 29.700 0.124 0.000 1.195 41 E HN 0.697 nan 8.360 nan 0.000 0.419 42 V N 5.020 125.064 119.914 0.218 0.000 2.470 42 V HA 0.011 4.131 4.120 0.001 0.000 0.276 42 V C 1.149 177.316 176.094 0.121 0.000 1.040 42 V CA 0.170 62.586 62.300 0.195 0.000 1.008 42 V CB 1.078 33.012 31.823 0.185 0.000 0.990 42 V HN 0.687 nan 8.190 nan 0.000 0.477 43 V N 2.693 122.670 119.914 0.105 0.000 3.471 43 V HA 0.329 4.449 4.120 0.001 0.000 0.258 43 V C 0.229 176.365 176.094 0.070 0.000 1.192 43 V CA 1.232 63.579 62.300 0.078 0.000 1.116 43 V CB 0.061 31.925 31.823 0.068 0.000 0.792 43 V HN 0.994 nan 8.190 nan 0.000 0.459 44 D N -1.213 119.234 120.400 0.079 0.000 2.602 44 D HA 0.289 4.929 4.640 0.001 0.000 0.215 44 D C -1.127 175.226 176.300 0.089 0.000 1.148 44 D CA -0.029 54.015 54.000 0.073 0.000 0.764 44 D CB 1.267 42.103 40.800 0.060 0.000 2.364 44 D HN 0.125 nan 8.370 nan 0.000 0.484 45 T N 3.762 118.375 114.554 0.098 0.000 2.809 45 T HA 0.716 5.067 4.350 0.001 0.000 0.284 45 T C -0.103 174.665 174.700 0.114 0.000 0.992 45 T CA -0.661 61.520 62.100 0.134 0.000 0.957 45 T CB 1.140 70.112 68.868 0.174 0.000 0.942 45 T HN 0.279 nan 8.240 nan 0.000 0.439 46 R N 1.005 121.567 120.500 0.104 0.000 2.922 46 R HA 0.915 5.256 4.340 0.001 0.000 0.256 46 R C -0.328 175.976 176.300 0.008 0.000 1.138 46 R CA -1.236 54.892 56.100 0.046 0.000 0.995 46 R CB 2.051 32.372 30.300 0.036 0.000 1.226 46 R HN 0.772 nan 8.270 nan 0.000 0.481 47 G N -0.673 108.092 108.800 -0.058 0.000 2.547 47 G HA2 0.181 4.141 3.960 0.001 0.000 0.291 47 G HA3 0.181 4.141 3.960 0.001 0.000 0.291 47 G C -2.122 172.742 174.900 -0.060 0.000 1.471 47 G CA -0.522 44.504 45.100 -0.123 0.000 0.798 47 G HN 0.482 nan 8.290 nan 0.000 0.504 48 H N 0.352 119.364 119.070 -0.097 0.000 2.463 48 H HA 0.602 5.159 4.556 0.002 0.000 0.332 48 H C -0.586 174.684 175.328 -0.096 0.000 1.127 48 H CA -0.256 55.767 56.048 -0.042 0.000 1.238 48 H CB 1.441 31.252 29.762 0.081 0.000 1.478 48 H HN 0.292 nan 8.280 nan 0.000 0.499 49 I N 3.831 124.083 120.570 -0.531 0.000 2.378 49 I HA 0.135 4.305 4.170 0.001 0.000 0.291 49 I C -0.408 175.510 176.117 -0.332 0.000 0.992 49 I CA -0.484 60.611 61.300 -0.341 0.000 1.154 49 I CB 1.824 39.666 38.000 -0.263 0.000 1.315 49 I HN 0.507 nan 8.210 nan 0.000 0.448 50 E N 4.257 124.384 120.200 -0.122 0.000 2.234 50 E HA 0.655 5.006 4.350 0.001 0.000 0.266 50 E C 0.266 176.844 176.600 -0.037 0.000 0.877 50 E CA 0.270 56.654 56.400 -0.027 0.000 0.758 50 E CB 1.781 31.519 29.700 0.063 0.000 1.170 50 E HN 0.748 nan 8.360 nan 0.000 0.415 51 G N 3.112 111.896 108.800 -0.026 0.000 2.583 51 G HA2 -0.265 3.695 3.960 0.001 0.000 0.292 51 G HA3 -0.265 3.695 3.960 0.001 0.000 0.292 51 G C 0.582 175.454 174.900 -0.045 0.000 1.203 51 G CA -0.011 45.072 45.100 -0.027 0.000 0.987 51 G HN 1.091 nan 8.290 nan 0.000 0.554 52 G N 0.385 109.160 108.800 -0.041 0.000 4.222 52 G HA2 0.626 4.587 3.960 0.001 0.000 0.301 52 G HA3 0.626 4.587 3.960 0.001 0.000 0.301 52 G C 0.289 175.157 174.900 -0.054 0.000 1.171 52 G CA 0.694 45.765 45.100 -0.049 0.000 0.937 52 G HN 0.931 nan 8.290 nan 0.000 0.557 53 R N -1.181 119.280 120.500 -0.065 0.000 2.771 53 R HA 0.625 4.966 4.340 0.001 0.000 0.274 53 R C -1.164 175.071 176.300 -0.108 0.000 0.987 53 R CA -0.954 55.107 56.100 -0.065 0.000 0.908 53 R CB 1.711 31.991 30.300 -0.033 0.000 1.213 53 R HN -0.132 nan 8.270 nan 0.000 0.468 54 V N 3.026 122.855 119.914 -0.141 0.000 2.479 54 V HA -0.012 4.108 4.120 0.001 0.000 0.281 54 V C 0.643 176.630 176.094 -0.179 0.000 1.031 54 V CA -0.114 62.031 62.300 -0.259 0.000 1.038 54 V CB 0.458 31.973 31.823 -0.513 0.000 0.981 54 V HN 0.995 nan 8.190 nan 0.000 0.478 55 N N 3.504 122.099 118.700 -0.175 0.000 2.294 55 N HA 0.025 4.765 4.740 0.001 0.000 0.186 55 N C 0.148 175.386 175.510 -0.454 0.000 1.107 55 N CA 0.083 52.985 53.050 -0.248 0.000 0.884 55 N CB 0.365 38.712 38.487 -0.234 0.000 1.030 55 N HN 0.774 nan 8.380 nan 0.000 0.482 56 H N -1.113 117.932 119.070 -0.042 0.000 2.782 56 H HA 0.345 4.902 4.556 0.002 0.000 0.347 56 H C -1.501 173.762 175.328 -0.109 0.000 1.038 56 H CA -0.656 55.394 56.048 0.005 0.000 1.255 56 H CB 0.804 30.580 29.762 0.023 0.000 1.623 56 H HN 0.032 nan 8.280 nan 0.000 0.525 57 W N 2.789 124.170 121.300 0.136 0.000 2.338 57 W HA 0.400 5.059 4.660 -0.002 0.000 0.307 57 W C -0.376 176.189 176.519 0.077 0.000 1.167 57 W CA -0.468 56.928 57.345 0.085 0.000 1.208 57 W CB 1.071 30.561 29.460 0.050 0.000 1.228 57 W HN 0.480 nan 8.180 nan 0.000 0.499 58 Q N 2.665 122.612 119.800 0.245 0.000 2.401 58 Q HA 0.412 4.752 4.340 0.001 0.000 0.260 58 Q C -0.928 175.157 176.000 0.142 0.000 1.034 58 Q CA -0.641 55.252 55.803 0.150 0.000 0.737 58 Q CB 1.753 30.539 28.738 0.080 0.000 1.227 58 Q HN 0.200 nan 8.270 nan 0.000 0.488 59 V N 2.104 122.094 119.914 0.127 0.000 2.350 59 V HA 0.350 4.470 4.120 0.001 0.000 0.276 59 V C 0.382 176.516 176.094 0.066 0.000 1.028 59 V CA -0.564 61.798 62.300 0.104 0.000 0.860 59 V CB 1.362 33.242 31.823 0.094 0.000 0.990 59 V HN 0.727 nan 8.190 nan 0.000 0.453 60 T N 4.181 118.775 114.554 0.068 0.000 2.882 60 T HA 0.688 5.039 4.350 0.001 0.000 0.287 60 T C -0.800 173.941 174.700 0.068 0.000 0.992 60 T CA -0.377 61.755 62.100 0.053 0.000 1.076 60 T CB 1.554 70.448 68.868 0.044 0.000 0.961 60 T HN 0.482 nan 8.240 nan 0.000 0.490 61 V N 3.637 123.586 119.914 0.059 0.000 2.971 61 V HA 0.604 4.724 4.120 0.001 0.000 0.309 61 V C -1.091 175.049 176.094 0.076 0.000 1.130 61 V CA -0.977 61.378 62.300 0.092 0.000 0.964 61 V CB 2.547 34.404 31.823 0.056 0.000 1.029 61 V HN 1.024 nan 8.190 nan 0.000 0.427 62 K N 3.308 123.768 120.400 0.100 0.000 2.235 62 K HA 0.743 5.063 4.320 0.001 0.000 0.266 62 K C -1.376 175.219 176.600 -0.008 0.000 0.980 62 K CA -0.484 55.829 56.287 0.043 0.000 0.849 62 K CB 2.019 34.546 32.500 0.044 0.000 1.098 62 K HN 0.459 nan 8.250 nan 0.000 0.445 63 V N 2.063 121.943 119.914 -0.057 0.000 2.417 63 V HA 0.477 4.598 4.120 0.001 0.000 0.291 63 V C 0.283 176.214 176.094 -0.272 0.000 1.024 63 V CA -0.920 61.304 62.300 -0.127 0.000 0.861 63 V CB 1.725 33.538 31.823 -0.017 0.000 0.985 63 V HN 0.906 nan 8.190 nan 0.000 0.436 64 G N 4.337 112.669 108.800 -0.780 0.000 2.368 64 G HA2 0.728 4.689 3.960 0.001 0.000 0.320 64 G HA3 0.728 4.689 3.960 0.001 0.000 0.320 64 G C -1.068 173.583 174.900 -0.414 0.000 1.158 64 G CA -0.335 44.073 45.100 -1.154 0.000 0.912 64 G HN 0.703 nan 8.290 nan 0.000 0.456 65 F N -0.377 119.475 119.950 -0.163 0.000 2.588 65 F HA 0.683 5.210 4.527 0.001 0.000 0.310 65 F C -0.051 175.896 175.800 0.245 0.000 1.082 65 F CA -1.399 56.654 58.000 0.090 0.000 0.929 65 F CB 0.979 40.004 39.000 0.041 0.000 1.254 65 F HN 0.329 nan 8.300 nan 0.000 0.455 66 T N 3.864 118.665 114.554 0.412 0.000 2.834 66 T HA 0.344 4.694 4.350 0.001 0.000 0.298 66 T C 0.072 174.853 174.700 0.135 0.000 0.966 66 T CA -0.201 61.961 62.100 0.103 0.000 1.141 66 T CB 0.315 69.190 68.868 0.012 0.000 0.905 66 T HN 0.514 nan 8.240 nan 0.000 0.535 67 L N 3.874 125.066 121.223 -0.052 0.000 2.290 67 L HA 0.256 4.596 4.340 0.001 0.000 0.284 67 L C 0.955 177.814 176.870 -0.018 0.000 1.078 67 L CA -0.421 54.431 54.840 0.020 0.000 0.815 67 L CB 0.831 42.863 42.059 -0.045 0.000 1.162 67 L HN 0.769 nan 8.230 nan 0.000 0.435 68 E N 2.161 122.384 120.200 0.038 0.000 2.513 68 E HA 0.634 4.984 4.350 0.001 0.000 0.225 68 E C 0.508 177.120 176.600 0.021 0.000 1.019 68 E CA -0.092 56.306 56.400 -0.002 0.000 1.041 68 E CB 0.059 29.746 29.700 -0.022 0.000 2.093 68 E HN 0.546 nan 8.360 nan 0.000 0.551 69 G N 0.000 108.827 108.800 0.046 0.000 5.446 69 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 69 G HA3 0.000 3.960 3.960 0.001 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