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_J 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 0.000 176.290 176.300 -0.017 0.000 2.045 3 D CA 0.000 53.906 54.000 -0.157 0.000 0.868 3 D CB 0.000 40.547 40.800 -0.422 0.000 0.688 4 H N -1.082 117.949 119.070 -0.064 0.000 2.465 4 H HA 0.686 5.243 4.556 0.001 0.000 0.367 4 H C 0.085 175.281 175.328 -0.219 0.000 1.737 4 H CA -0.675 55.261 56.048 -0.187 0.000 1.447 4 H CB 0.175 29.739 29.762 -0.330 0.000 1.620 4 H HN 0.681 nan 8.280 nan 0.000 0.587 5 V N 0.246 119.997 119.914 -0.272 0.000 2.852 5 V HA 0.241 4.362 4.120 0.001 0.000 0.300 5 V C -1.452 174.415 176.094 -0.378 0.000 1.205 5 V CA -0.873 61.299 62.300 -0.214 0.000 0.940 5 V CB 1.189 32.965 31.823 -0.078 0.000 1.047 5 V HN 0.671 nan 8.190 nan 0.000 0.429 6 Y N 2.017 122.308 120.300 -0.015 0.000 2.524 6 Y HA 0.721 5.271 4.550 0.001 0.000 0.344 6 Y C 0.063 175.818 175.900 -0.242 0.000 1.012 6 Y CA -0.923 57.119 58.100 -0.097 0.000 1.068 6 Y CB 2.010 40.523 38.460 0.089 0.000 1.249 6 Y HN 0.540 nan 8.280 nan 0.000 0.468 7 K N 2.244 122.375 120.400 -0.449 0.000 2.207 7 K HA 0.708 5.029 4.320 0.001 0.000 0.255 7 K C -1.588 174.673 176.600 -0.565 0.000 0.941 7 K CA -0.441 55.518 56.287 -0.546 0.000 0.825 7 K CB 1.025 33.046 32.500 -0.798 0.000 1.119 7 K HN 0.700 nan 8.250 nan 0.000 0.430 8 I N 5.016 125.442 120.570 -0.240 0.000 2.389 8 I HA 0.267 4.438 4.170 0.001 0.000 0.288 8 I C -0.434 175.670 176.117 -0.022 0.000 0.999 8 I CA -1.148 60.061 61.300 -0.151 0.000 1.129 8 I CB 1.695 39.649 38.000 -0.077 0.000 1.288 8 I HN 0.354 nan 8.210 nan 0.000 0.444 9 V N 2.042 121.999 119.914 0.072 0.000 2.769 9 V HA 0.587 4.707 4.120 0.001 0.000 0.312 9 V C -0.464 175.660 176.094 0.051 0.000 1.058 9 V CA -0.716 61.642 62.300 0.097 0.000 0.952 9 V CB 1.902 33.825 31.823 0.168 0.000 1.019 9 V HN 0.819 nan 8.190 nan 0.000 0.445 10 E N 2.425 122.649 120.200 0.040 0.000 2.133 10 E HA 0.704 5.054 4.350 0.001 0.000 0.274 10 E C -1.437 175.175 176.600 0.021 0.000 0.930 10 E CA -0.591 55.827 56.400 0.030 0.000 0.770 10 E CB 1.428 31.145 29.700 0.030 0.000 1.104 10 E HN 0.775 nan 8.360 nan 0.000 0.403 11 L N 2.512 123.743 121.223 0.012 0.000 2.333 11 L HA 0.557 4.898 4.340 0.001 0.000 0.263 11 L C -0.216 176.654 176.870 -0.000 0.000 1.014 11 L CA -0.979 53.860 54.840 -0.002 0.000 0.820 11 L CB 2.334 44.380 42.059 -0.021 0.000 1.352 11 L HN 0.426 nan 8.230 nan 0.000 0.421 12 T N 0.119 114.670 114.554 -0.004 0.000 2.847 12 T HA 0.670 5.020 4.350 0.001 0.000 0.291 12 T C -0.194 174.502 174.700 -0.006 0.000 0.998 12 T CA -0.435 61.667 62.100 0.003 0.000 0.967 12 T CB 0.959 69.835 68.868 0.013 0.000 0.954 12 T HN 0.746 nan 8.240 nan 0.000 0.441 13 G N 2.384 111.181 108.800 -0.005 0.000 2.425 13 G HA2 0.556 4.516 3.960 0.001 0.000 0.302 13 G HA3 0.556 4.516 3.960 0.001 0.000 0.302 13 G C -0.708 174.210 174.900 0.029 0.000 1.159 13 G CA -0.527 44.569 45.100 -0.007 0.000 0.865 13 G HN 0.788 nan 8.290 nan 0.000 0.515 14 S N -0.922 114.799 115.700 0.034 0.000 2.566 14 S HA 0.802 5.273 4.470 0.001 0.000 0.298 14 S C -0.564 174.104 174.600 0.115 0.000 1.083 14 S CA -0.440 57.807 58.200 0.079 0.000 0.978 14 S CB 1.782 64.994 63.200 0.020 0.000 1.073 14 S HN 1.204 nan 8.310 nan 0.000 0.491 15 S N 2.616 118.438 115.700 0.205 0.000 2.560 15 S HA 0.496 4.966 4.470 0.001 0.000 0.283 15 S C -2.706 172.073 174.600 0.298 0.000 1.141 15 S CA -0.955 57.361 58.200 0.194 0.000 0.902 15 S CB 1.780 65.047 63.200 0.110 0.000 1.104 15 S HN 0.474 nan 8.310 nan 0.000 0.454 16 P HA 0.150 nan 4.420 nan 0.000 0.245 16 P C 0.382 177.828 177.300 0.244 0.000 1.212 16 P CA 0.472 63.688 63.100 0.195 0.000 0.774 16 P CB 0.002 31.741 31.700 0.066 0.000 0.999 17 N N -0.523 118.272 118.700 0.158 0.000 2.454 17 N HA 0.171 4.912 4.740 0.001 0.000 0.177 17 N C 1.226 176.602 175.510 -0.223 0.000 1.049 17 N CA 1.143 54.203 53.050 0.018 0.000 0.887 17 N CB 0.953 39.429 38.487 -0.018 0.000 1.095 17 N HN 0.194 nan 8.380 nan 0.000 0.446 18 G N -0.027 108.515 108.800 -0.431 0.000 2.362 18 G HA2 0.061 4.022 3.960 0.001 0.000 0.288 18 G HA3 0.061 4.022 3.960 0.001 0.000 0.288 18 G C 0.302 174.888 174.900 -0.523 0.000 1.305 18 G CA -0.574 43.925 45.100 -1.002 0.000 0.910 18 G HN -0.025 nan 8.290 nan 0.000 0.518 19 I N 0.344 120.607 120.570 -0.512 0.000 2.193 19 I HA -0.032 4.139 4.170 0.001 0.000 0.240 19 I C 2.671 178.720 176.117 -0.113 0.000 1.084 19 I CA 1.718 62.894 61.300 -0.208 0.000 1.365 19 I CB -0.260 37.644 38.000 -0.161 0.000 1.064 19 I HN 0.633 nan 8.210 nan 0.000 0.410 20 E N 0.893 121.019 120.200 -0.124 0.000 2.118 20 E HA -0.245 4.105 4.350 0.001 0.000 0.195 20 E C 2.020 178.570 176.600 -0.083 0.000 0.992 20 E CA 1.300 57.653 56.400 -0.079 0.000 0.804 20 E CB -0.147 29.514 29.700 -0.065 0.000 0.741 20 E HN 0.433 nan 8.360 nan 0.000 0.458 21 E N 0.430 120.576 120.200 -0.091 0.000 2.047 21 E HA -0.099 4.252 4.350 0.001 0.000 0.191 21 E C 1.977 178.550 176.600 -0.045 0.000 0.987 21 E CA 1.200 57.562 56.400 -0.063 0.000 0.799 21 E CB -0.441 29.226 29.700 -0.056 0.000 0.752 21 E HN 0.298 nan 8.360 nan 0.000 0.449 22 A N 0.881 123.686 122.820 -0.026 0.000 1.883 22 A HA -0.199 4.121 4.320 0.001 0.000 0.217 22 A C 2.498 180.057 177.584 -0.042 0.000 1.186 22 A CA 2.027 54.069 52.037 0.008 0.000 0.624 22 A CB -1.078 17.966 19.000 0.074 0.000 0.822 22 A HN 0.255 nan 8.150 nan 0.000 0.444 23 V N -0.097 119.767 119.914 -0.083 0.000 2.379 23 V HA -0.243 3.877 4.120 0.001 0.000 0.245 23 V C 1.767 177.733 176.094 -0.213 0.000 1.044 23 V CA 2.631 64.826 62.300 -0.175 0.000 1.036 23 V CB -1.150 30.512 31.823 -0.268 0.000 0.664 23 V HN 0.632 nan 8.190 nan 0.000 0.453 24 N N 1.122 119.723 118.700 -0.165 0.000 2.104 24 N HA -0.213 4.527 4.740 0.001 0.000 0.190 24 N C 1.703 177.150 175.510 -0.105 0.000 1.024 24 N CA 2.145 55.113 53.050 -0.137 0.000 0.853 24 N CB -0.400 38.033 38.487 -0.091 0.000 1.008 24 N HN 0.708 nan 8.380 nan 0.000 0.424 25 N N 0.304 118.958 118.700 -0.077 0.000 2.104 25 N HA -0.169 4.571 4.740 0.001 0.000 0.190 25 N C 1.780 177.247 175.510 -0.072 0.000 1.024 25 N CA 0.972 53.987 53.050 -0.058 0.000 0.853 25 N CB -0.127 38.341 38.487 -0.031 0.000 1.008 25 N HN 0.253 nan 8.380 nan 0.000 0.424 26 A N 1.113 123.880 122.820 -0.089 0.000 1.898 26 A HA -0.073 4.247 4.320 0.001 0.000 0.216 26 A C 2.123 179.639 177.584 -0.114 0.000 1.181 26 A CA 1.010 52.991 52.037 -0.093 0.000 0.620 26 A CB -0.501 18.442 19.000 -0.094 0.000 0.819 26 A HN 0.185 nan 8.150 nan 0.000 0.442 27 I N -0.436 120.043 120.570 -0.152 0.000 2.353 27 I HA -0.203 3.968 4.170 0.001 0.000 0.248 27 I C 2.915 178.968 176.117 -0.107 0.000 1.119 27 I CA 0.786 61.997 61.300 -0.148 0.000 1.417 27 I CB -0.227 37.649 38.000 -0.207 0.000 1.078 27 I HN 0.352 nan 8.210 nan 0.000 0.421 28 A N 0.732 123.496 122.820 -0.093 0.000 1.851 28 A HA -0.225 4.095 4.320 0.001 0.000 0.216 28 A C 2.398 179.937 177.584 -0.076 0.000 1.195 28 A CA 1.470 53.463 52.037 -0.074 0.000 0.622 28 A CB -0.587 18.377 19.000 -0.060 0.000 0.831 28 A HN 0.219 nan 8.150 nan 0.000 0.444 29 R N -0.575 119.880 120.500 -0.074 0.000 2.159 29 R HA -0.115 4.226 4.340 0.001 0.000 0.237 29 R C 2.250 178.495 176.300 -0.091 0.000 1.131 29 R CA 1.265 57.321 56.100 -0.072 0.000 0.982 29 R CB -0.601 29.662 30.300 -0.062 0.000 0.868 29 R HN 0.564 nan 8.270 nan 0.000 0.453 30 A N -0.345 122.411 122.820 -0.106 0.000 1.930 30 A HA 0.028 4.349 4.320 0.001 0.000 0.215 30 A C 2.287 179.770 177.584 -0.169 0.000 1.176 30 A CA 1.299 53.251 52.037 -0.143 0.000 0.632 30 A CB -0.589 18.326 19.000 -0.142 0.000 0.819 30 A HN 0.400 nan 8.150 nan 0.000 0.445 31 G N -0.232 108.489 108.800 -0.132 0.000 2.443 31 G HA2 -0.173 3.788 3.960 0.001 0.000 0.219 31 G HA3 -0.173 3.788 3.960 0.001 0.000 0.219 31 G C 1.340 176.170 174.900 -0.117 0.000 1.131 31 G CA 0.954 45.980 45.100 -0.124 0.000 0.775 31 G HN 0.649 nan 8.290 nan 0.000 0.547 32 E N -0.555 119.585 120.200 -0.101 0.000 2.058 32 E HA -0.135 4.215 4.350 0.001 0.000 0.194 32 E C 2.516 179.056 176.600 -0.101 0.000 0.997 32 E CA 1.558 57.906 56.400 -0.087 0.000 0.801 32 E CB -0.133 29.524 29.700 -0.071 0.000 0.746 32 E HN 0.422 nan 8.360 nan 0.000 0.450 33 T N -0.424 114.056 114.554 -0.122 0.000 3.040 33 T HA 0.072 4.422 4.350 0.001 0.000 0.252 33 T C 0.438 175.028 174.700 -0.182 0.000 1.064 33 T CA -0.115 61.908 62.100 -0.128 0.000 1.110 33 T CB 0.244 69.045 68.868 -0.111 0.000 0.921 33 T HN -0.184 nan 8.240 nan 0.000 0.480 34 L N 2.263 123.326 121.223 -0.267 0.000 2.335 34 L HA 0.687 5.028 4.340 0.001 0.000 0.268 34 L C 0.197 176.871 176.870 -0.327 0.000 1.016 34 L CA -0.833 53.759 54.840 -0.413 0.000 0.805 34 L CB 1.527 43.089 42.059 -0.827 0.000 1.311 34 L HN 0.365 nan 8.230 nan 0.000 0.456 35 R N -0.709 119.598 120.500 -0.321 0.000 2.725 35 R HA 0.483 4.823 4.340 0.001 0.000 0.277 35 R C -1.061 175.140 176.300 -0.165 0.000 0.987 35 R CA -0.747 55.168 56.100 -0.307 0.000 0.901 35 R CB 1.088 31.158 30.300 -0.383 0.000 1.207 35 R HN 0.721 nan 8.270 nan 0.000 0.463 36 H N 0.567 119.678 119.070 0.069 0.000 2.882 36 H HA -0.107 4.449 4.556 0.001 0.000 0.314 36 H C -0.601 174.856 175.328 0.215 0.000 1.270 36 H CA 0.383 56.519 56.048 0.148 0.000 1.165 36 H CB -1.471 28.399 29.762 0.180 0.000 1.436 36 H HN 0.428 nan 8.280 nan 0.000 0.431 37 L N 0.663 122.004 121.223 0.197 0.000 2.477 37 L HA 0.106 4.446 4.340 0.001 0.000 0.272 37 L C 1.559 178.567 176.870 0.230 0.000 1.157 37 L CA 0.118 55.072 54.840 0.189 0.000 0.889 37 L CB 0.601 42.701 42.059 0.070 0.000 1.158 37 L HN 0.373 nan 8.230 nan 0.000 0.473 38 R N 2.951 123.613 120.500 0.269 0.000 2.119 38 R HA 0.167 4.507 4.340 0.001 0.000 0.202 38 R C -0.232 176.310 176.300 0.404 0.000 1.114 38 R CA 0.585 56.898 56.100 0.356 0.000 1.089 38 R CB 0.384 30.995 30.300 0.518 0.000 1.000 38 R HN 0.772 nan 8.270 nan 0.000 0.487 39 W N 0.447 121.813 121.300 0.110 0.000 3.062 39 W HA 0.609 5.269 4.660 0.000 0.000 0.336 39 W C -1.335 175.291 176.519 0.178 0.000 1.224 39 W CA -1.525 55.863 57.345 0.072 0.000 1.159 39 W CB 0.499 29.918 29.460 -0.069 0.000 1.454 39 W HN -0.076 nan 8.180 nan 0.000 0.569 40 F N 0.162 120.131 119.950 0.032 0.000 2.629 40 F HA 0.797 5.325 4.527 0.001 0.000 0.316 40 F C -1.231 174.641 175.800 0.120 0.000 1.081 40 F CA -1.513 56.446 58.000 -0.069 0.000 0.954 40 F CB 2.323 41.300 39.000 -0.040 0.000 1.337 40 F HN 0.606 nan 8.300 nan 0.000 0.474 41 E N 1.687 122.009 120.200 0.203 0.000 2.278 41 E HA 0.472 4.822 4.350 0.001 0.000 0.272 41 E C -1.891 174.856 176.600 0.246 0.000 0.890 41 E CA -0.932 55.539 56.400 0.119 0.000 0.770 41 E CB 2.618 32.395 29.700 0.128 0.000 1.212 41 E HN 0.708 nan 8.360 nan 0.000 0.415 42 V N 5.270 125.325 119.914 0.234 0.000 2.446 42 V HA -0.013 4.108 4.120 0.001 0.000 0.276 42 V C 1.312 177.481 176.094 0.125 0.000 1.030 42 V CA 0.321 62.744 62.300 0.205 0.000 1.033 42 V CB 0.942 32.880 31.823 0.191 0.000 0.993 42 V HN 0.698 nan 8.190 nan 0.000 0.477 43 V N 2.806 122.784 119.914 0.108 0.000 3.052 43 V HA 0.236 4.356 4.120 0.001 0.000 0.254 43 V C 0.387 176.524 176.094 0.071 0.000 1.100 43 V CA 1.594 63.942 62.300 0.080 0.000 1.112 43 V CB 0.108 31.972 31.823 0.068 0.000 0.738 43 V HN 1.003 nan 8.190 nan 0.000 0.469 44 D N -1.482 118.965 120.400 0.079 0.000 2.721 44 D HA 0.320 4.961 4.640 0.001 0.000 0.221 44 D C -1.161 175.192 176.300 0.089 0.000 1.208 44 D CA -0.049 53.995 54.000 0.073 0.000 0.755 44 D CB 1.400 42.236 40.800 0.059 0.000 1.732 44 D HN 0.129 nan 8.370 nan 0.000 0.490 45 T N 3.640 118.253 114.554 0.097 0.000 2.809 45 T HA 0.734 5.084 4.350 0.001 0.000 0.284 45 T C -0.206 174.561 174.700 0.111 0.000 0.992 45 T CA -0.686 61.494 62.100 0.133 0.000 0.957 45 T CB 1.147 70.119 68.868 0.173 0.000 0.942 45 T HN 0.319 nan 8.240 nan 0.000 0.439 46 R N 1.039 121.600 120.500 0.101 0.000 2.987 46 R HA 0.925 5.265 4.340 0.001 0.000 0.248 46 R C -0.373 175.931 176.300 0.007 0.000 1.264 46 R CA -1.321 54.805 56.100 0.043 0.000 1.026 46 R CB 1.941 32.262 30.300 0.035 0.000 1.286 46 R HN 0.785 nan 8.270 nan 0.000 0.483 47 G N -0.728 108.039 108.800 -0.055 0.000 2.466 47 G HA2 0.166 4.126 3.960 0.001 0.000 0.291 47 G HA3 0.166 4.126 3.960 0.001 0.000 0.291 47 G C -2.132 172.734 174.900 -0.058 0.000 1.460 47 G CA -0.583 44.454 45.100 -0.105 0.000 0.791 47 G HN 0.484 nan 8.290 nan 0.000 0.505 48 H N 0.076 119.089 119.070 -0.094 0.000 2.463 48 H HA 0.614 5.170 4.556 0.001 0.000 0.332 48 H C -0.547 174.718 175.328 -0.105 0.000 1.127 48 H CA -0.221 55.802 56.048 -0.042 0.000 1.238 48 H CB 1.373 31.191 29.762 0.093 0.000 1.478 48 H HN 0.305 nan 8.280 nan 0.000 0.499 49 I N 3.775 124.012 120.570 -0.554 0.000 2.378 49 I HA 0.145 4.316 4.170 0.001 0.000 0.291 49 I C -0.394 175.518 176.117 -0.341 0.000 0.992 49 I CA -0.484 60.604 61.300 -0.354 0.000 1.154 49 I CB 1.845 39.682 38.000 -0.271 0.000 1.315 49 I HN 0.511 nan 8.210 nan 0.000 0.448 50 E N 4.158 124.277 120.200 -0.135 0.000 2.272 50 E HA 0.653 5.003 4.350 0.001 0.000 0.269 50 E C 0.238 176.812 176.600 -0.043 0.000 0.877 50 E CA 0.252 56.630 56.400 -0.037 0.000 0.755 50 E CB 1.815 31.544 29.700 0.049 0.000 1.192 50 E HN 0.752 nan 8.360 nan 0.000 0.422 51 G N 3.039 111.822 108.800 -0.030 0.000 2.574 51 G HA2 -0.271 3.689 3.960 0.001 0.000 0.286 51 G HA3 -0.271 3.689 3.960 0.001 0.000 0.286 51 G C 0.601 175.473 174.900 -0.048 0.000 1.212 51 G CA 0.019 45.101 45.100 -0.031 0.000 0.979 51 G HN 1.097 nan 8.290 nan 0.000 0.557 52 G N 0.344 109.118 108.800 -0.043 0.000 3.936 52 G HA2 0.609 4.569 3.960 0.001 0.000 0.296 52 G HA3 0.609 4.569 3.960 0.001 0.000 0.296 52 G C 0.325 175.192 174.900 -0.056 0.000 1.121 52 G CA 0.690 45.760 45.100 -0.051 0.000 0.899 52 G HN 0.930 nan 8.290 nan 0.000 0.542 53 R N -1.056 119.404 120.500 -0.067 0.000 2.725 53 R HA 0.606 4.947 4.340 0.001 0.000 0.277 53 R C -1.067 175.164 176.300 -0.115 0.000 0.987 53 R CA -0.948 55.110 56.100 -0.069 0.000 0.901 53 R CB 1.753 32.032 30.300 -0.036 0.000 1.207 53 R HN -0.138 nan 8.270 nan 0.000 0.463 54 V N 3.214 123.037 119.914 -0.151 0.000 2.485 54 V HA -0.044 4.076 4.120 0.001 0.000 0.287 54 V C 0.727 176.706 176.094 -0.191 0.000 1.022 54 V CA 0.056 62.193 62.300 -0.271 0.000 1.067 54 V CB 0.175 31.674 31.823 -0.539 0.000 0.967 54 V HN 1.011 nan 8.190 nan 0.000 0.479 55 N N 3.589 122.171 118.700 -0.196 0.000 2.294 55 N HA 0.031 4.772 4.740 0.001 0.000 0.186 55 N C 0.138 175.357 175.510 -0.484 0.000 1.107 55 N CA 0.024 52.912 53.050 -0.269 0.000 0.884 55 N CB 0.456 38.789 38.487 -0.256 0.000 1.030 55 N HN 0.780 nan 8.380 nan 0.000 0.482 56 H N -1.193 117.854 119.070 -0.039 0.000 2.856 56 H HA 0.360 4.916 4.556 0.001 0.000 0.355 56 H C -1.556 173.709 175.328 -0.105 0.000 1.079 56 H CA -0.661 55.392 56.048 0.009 0.000 1.240 56 H CB 0.914 30.694 29.762 0.030 0.000 1.701 56 H HN 0.025 nan 8.280 nan 0.000 0.527 57 W N 2.534 123.921 121.300 0.145 0.000 2.361 57 W HA 0.440 5.100 4.660 0.001 0.000 0.309 57 W C -0.475 176.091 176.519 0.077 0.000 1.122 57 W CA -0.490 56.908 57.345 0.088 0.000 1.208 57 W CB 1.215 30.707 29.460 0.053 0.000 1.246 57 W HN 0.462 nan 8.180 nan 0.000 0.490 58 Q N 2.540 122.488 119.800 0.246 0.000 2.363 58 Q HA 0.475 4.815 4.340 0.001 0.000 0.265 58 Q C -0.995 175.090 176.000 0.140 0.000 1.032 58 Q CA -0.668 55.223 55.803 0.147 0.000 0.746 58 Q CB 2.036 30.822 28.738 0.081 0.000 1.237 58 Q HN 0.206 nan 8.270 nan 0.000 0.475 59 V N 2.089 122.074 119.914 0.119 0.000 2.384 59 V HA 0.439 4.559 4.120 0.001 0.000 0.287 59 V C 0.197 176.329 176.094 0.063 0.000 1.020 59 V CA -0.626 61.735 62.300 0.101 0.000 0.850 59 V CB 1.601 33.480 31.823 0.093 0.000 0.987 59 V HN 0.763 nan 8.190 nan 0.000 0.436 60 T N 3.794 118.387 114.554 0.066 0.000 2.902 60 T HA 0.758 5.108 4.350 0.001 0.000 0.283 60 T C -0.924 173.816 174.700 0.066 0.000 1.009 60 T CA -0.452 61.679 62.100 0.051 0.000 1.051 60 T CB 1.670 70.564 68.868 0.043 0.000 0.999 60 T HN 0.519 nan 8.240 nan 0.000 0.474 61 V N 3.229 123.177 119.914 0.058 0.000 3.012 61 V HA 0.609 4.729 4.120 0.001 0.000 0.307 61 V C -1.289 174.850 176.094 0.075 0.000 1.166 61 V CA -0.946 61.409 62.300 0.092 0.000 0.974 61 V CB 2.566 34.418 31.823 0.048 0.000 1.040 61 V HN 1.037 nan 8.190 nan 0.000 0.428 62 K N 3.420 123.882 120.400 0.102 0.000 2.307 62 K HA 0.751 5.071 4.320 0.001 0.000 0.263 62 K C -1.399 175.196 176.600 -0.008 0.000 0.973 62 K CA -0.487 55.827 56.287 0.044 0.000 0.846 62 K CB 2.040 34.567 32.500 0.045 0.000 1.100 62 K HN 0.469 nan 8.250 nan 0.000 0.438 63 V N 2.055 121.934 119.914 -0.057 0.000 2.459 63 V HA 0.504 4.624 4.120 0.001 0.000 0.295 63 V C 0.329 176.252 176.094 -0.284 0.000 1.029 63 V CA -0.895 61.329 62.300 -0.126 0.000 0.874 63 V CB 1.738 33.555 31.823 -0.010 0.000 0.985 63 V HN 0.899 nan 8.190 nan 0.000 0.438 64 G N 4.086 112.419 108.800 -0.778 0.000 2.372 64 G HA2 0.755 4.715 3.960 0.001 0.000 0.323 64 G HA3 0.755 4.715 3.960 0.001 0.000 0.323 64 G C -1.126 173.531 174.900 -0.405 0.000 1.152 64 G CA -0.372 44.038 45.100 -1.150 0.000 0.906 64 G HN 0.742 nan 8.290 nan 0.000 0.460 65 F N -0.567 119.294 119.950 -0.149 0.000 2.619 65 F HA 0.653 5.180 4.527 0.001 0.000 0.308 65 F C -0.108 175.841 175.800 0.249 0.000 1.097 65 F CA -1.345 56.717 58.000 0.103 0.000 0.953 65 F CB 0.945 39.972 39.000 0.044 0.000 1.287 65 F HN 0.366 nan 8.300 nan 0.000 0.446 66 T N 3.982 118.794 114.554 0.430 0.000 2.853 66 T HA 0.330 4.681 4.350 0.001 0.000 0.298 66 T C 0.081 174.882 174.700 0.170 0.000 0.978 66 T CA -0.168 62.007 62.100 0.126 0.000 1.152 66 T CB 0.329 69.219 68.868 0.038 0.000 0.914 66 T HN 0.520 nan 8.240 nan 0.000 0.539 67 L N 3.842 125.049 121.223 -0.025 0.000 2.290 67 L HA 0.262 4.602 4.340 0.001 0.000 0.284 67 L C 0.935 177.807 176.870 0.003 0.000 1.078 67 L CA -0.407 54.460 54.840 0.045 0.000 0.815 67 L CB 0.886 42.930 42.059 -0.026 0.000 1.162 67 L HN 0.778 nan 8.230 nan 0.000 0.435 68 E N 2.093 122.328 120.200 0.060 0.000 2.645 68 E HA 0.629 4.979 4.350 0.001 0.000 0.198 68 E C 0.468 177.085 176.600 0.029 0.000 1.091 68 E CA -0.084 56.323 56.400 0.012 0.000 1.096 68 E CB 0.093 29.789 29.700 -0.007 0.000 2.013 68 E HN 0.542 nan 8.360 nan 0.000 0.537 69 G N 0.000 108.831 108.800 0.052 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