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_D 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 0.000 176.009 176.300 -0.486 0.000 2.045 3 D CA 0.000 53.684 54.000 -0.527 0.000 0.868 3 D CB 0.000 40.193 40.800 -1.012 0.000 0.688 4 H N -0.923 118.102 119.070 -0.075 0.000 2.603 4 H HA 0.657 5.213 4.556 0.000 0.000 0.370 4 H C -0.219 174.965 175.328 -0.240 0.000 1.225 4 H CA -0.464 55.468 56.048 -0.194 0.000 1.410 4 H CB 1.459 31.057 29.762 -0.273 0.000 1.495 4 H HN 0.457 nan 8.280 nan 0.000 0.602 5 V N 1.604 121.358 119.914 -0.266 0.000 2.760 5 V HA 0.270 4.390 4.120 0.000 0.000 0.309 5 V C -1.211 174.658 176.094 -0.375 0.000 1.077 5 V CA -0.916 61.260 62.300 -0.207 0.000 0.910 5 V CB 0.983 32.754 31.823 -0.086 0.000 1.008 5 V HN 0.644 nan 8.190 nan 0.000 0.424 6 Y N 1.907 122.223 120.300 0.026 0.000 2.509 6 Y HA 0.694 5.244 4.550 0.000 0.000 0.341 6 Y C 0.074 175.851 175.900 -0.206 0.000 1.038 6 Y CA -1.002 57.064 58.100 -0.056 0.000 1.089 6 Y CB 1.802 40.348 38.460 0.143 0.000 1.241 6 Y HN 0.521 nan 8.280 nan 0.000 0.468 7 K N 2.047 122.206 120.400 -0.403 0.000 2.203 7 K HA 0.723 5.044 4.320 0.000 0.000 0.251 7 K C -1.582 174.710 176.600 -0.515 0.000 0.944 7 K CA -0.481 55.502 56.287 -0.506 0.000 0.829 7 K CB 0.991 33.059 32.500 -0.720 0.000 1.125 7 K HN 0.725 nan 8.250 nan 0.000 0.430 8 I N 5.042 125.481 120.570 -0.219 0.000 2.410 8 I HA 0.226 4.396 4.170 0.000 0.000 0.286 8 I C -0.460 175.649 176.117 -0.013 0.000 1.009 8 I CA -1.162 60.057 61.300 -0.135 0.000 1.111 8 I CB 1.659 39.616 38.000 -0.071 0.000 1.262 8 I HN 0.348 nan 8.210 nan 0.000 0.443 9 V N 2.002 121.963 119.914 0.078 0.000 2.630 9 V HA 0.557 4.677 4.120 0.000 0.000 0.305 9 V C -0.293 175.831 176.094 0.049 0.000 1.046 9 V CA -0.682 61.676 62.300 0.096 0.000 0.934 9 V CB 1.874 33.796 31.823 0.166 0.000 1.003 9 V HN 0.798 nan 8.190 nan 0.000 0.451 10 E N 2.688 122.911 120.200 0.038 0.000 2.134 10 E HA 0.681 5.031 4.350 0.000 0.000 0.278 10 E C -1.393 175.218 176.600 0.019 0.000 0.959 10 E CA -0.554 55.863 56.400 0.028 0.000 0.783 10 E CB 1.301 31.018 29.700 0.029 0.000 1.095 10 E HN 0.769 nan 8.360 nan 0.000 0.399 11 L N 2.772 124.002 121.223 0.011 0.000 2.370 11 L HA 0.506 4.846 4.340 0.000 0.000 0.266 11 L C -0.225 176.645 176.870 -0.001 0.000 1.002 11 L CA -0.940 53.898 54.840 -0.003 0.000 0.818 11 L CB 2.328 44.374 42.059 -0.022 0.000 1.325 11 L HN 0.415 nan 8.230 nan 0.000 0.418 12 T N 0.562 115.114 114.554 -0.004 0.000 2.815 12 T HA 0.651 5.001 4.350 0.000 0.000 0.289 12 T C -0.045 174.653 174.700 -0.005 0.000 1.000 12 T CA -0.431 61.672 62.100 0.004 0.000 0.958 12 T CB 0.876 69.752 68.868 0.014 0.000 0.944 12 T HN 0.734 nan 8.240 nan 0.000 0.442 13 G N 2.477 111.275 108.800 -0.004 0.000 2.448 13 G HA2 0.538 4.498 3.960 0.000 0.000 0.285 13 G HA3 0.538 4.498 3.960 0.000 0.000 0.285 13 G C -0.679 174.239 174.900 0.030 0.000 1.176 13 G CA -0.519 44.578 45.100 -0.005 0.000 0.852 13 G HN 0.781 nan 8.290 nan 0.000 0.530 14 S N -0.951 114.770 115.700 0.035 0.000 2.542 14 S HA 0.784 5.255 4.470 0.000 0.000 0.293 14 S C -0.597 174.072 174.600 0.116 0.000 1.089 14 S CA -0.464 57.784 58.200 0.081 0.000 0.961 14 S CB 1.790 65.004 63.200 0.023 0.000 1.062 14 S HN 1.119 nan 8.310 nan 0.000 0.483 15 S N 2.805 118.628 115.700 0.205 0.000 2.542 15 S HA 0.544 5.014 4.470 0.000 0.000 0.276 15 S C -2.675 172.103 174.600 0.298 0.000 1.148 15 S CA -1.005 57.313 58.200 0.196 0.000 0.886 15 S CB 1.874 65.142 63.200 0.114 0.000 1.109 15 S HN 0.490 nan 8.310 nan 0.000 0.458 16 P HA 0.178 nan 4.420 nan 0.000 0.249 16 P C 0.343 177.793 177.300 0.250 0.000 1.229 16 P CA 0.362 63.580 63.100 0.196 0.000 0.788 16 P CB 0.059 31.800 31.700 0.069 0.000 1.072 17 N N -0.336 118.467 118.700 0.172 0.000 2.454 17 N HA 0.168 4.908 4.740 0.000 0.000 0.177 17 N C 1.236 176.627 175.510 -0.198 0.000 1.049 17 N CA 1.194 54.268 53.050 0.041 0.000 0.887 17 N CB 0.800 39.282 38.487 -0.008 0.000 1.095 17 N HN 0.196 nan 8.380 nan 0.000 0.446 18 G N -0.237 108.331 108.800 -0.387 0.000 2.343 18 G HA2 0.117 4.078 3.960 0.000 0.000 0.289 18 G HA3 0.117 4.078 3.960 0.000 0.000 0.289 18 G C 0.280 174.875 174.900 -0.508 0.000 1.295 18 G CA -0.608 43.925 45.100 -0.943 0.000 0.869 18 G HN -0.025 nan 8.290 nan 0.000 0.522 19 I N 0.253 120.510 120.570 -0.520 0.000 2.193 19 I HA -0.033 4.137 4.170 0.000 0.000 0.240 19 I C 2.642 178.688 176.117 -0.119 0.000 1.084 19 I CA 1.616 62.786 61.300 -0.217 0.000 1.365 19 I CB -0.207 37.687 38.000 -0.176 0.000 1.064 19 I HN 0.625 nan 8.210 nan 0.000 0.410 20 E N 0.815 120.938 120.200 -0.129 0.000 2.160 20 E HA -0.234 4.116 4.350 0.000 0.000 0.195 20 E C 2.003 178.553 176.600 -0.084 0.000 0.991 20 E CA 1.177 57.527 56.400 -0.083 0.000 0.810 20 E CB -0.106 29.553 29.700 -0.068 0.000 0.742 20 E HN 0.439 nan 8.360 nan 0.000 0.466 21 E N 0.321 120.467 120.200 -0.090 0.000 2.072 21 E HA -0.035 4.315 4.350 0.000 0.000 0.190 21 E C 1.960 178.533 176.600 -0.044 0.000 0.982 21 E CA 1.083 57.445 56.400 -0.062 0.000 0.803 21 E CB -0.370 29.298 29.700 -0.053 0.000 0.755 21 E HN 0.283 nan 8.360 nan 0.000 0.453 22 A N 0.900 123.705 122.820 -0.025 0.000 1.908 22 A HA -0.188 4.132 4.320 0.000 0.000 0.218 22 A C 2.472 180.033 177.584 -0.038 0.000 1.181 22 A CA 1.923 53.967 52.037 0.011 0.000 0.627 22 A CB -0.999 18.048 19.000 0.078 0.000 0.818 22 A HN 0.253 nan 8.150 nan 0.000 0.445 23 V N -0.181 119.686 119.914 -0.080 0.000 2.453 23 V HA -0.218 3.903 4.120 0.000 0.000 0.247 23 V C 1.742 177.707 176.094 -0.216 0.000 1.048 23 V CA 2.558 64.756 62.300 -0.170 0.000 1.049 23 V CB -1.101 30.572 31.823 -0.251 0.000 0.672 23 V HN 0.621 nan 8.190 nan 0.000 0.457 24 N N 1.112 119.713 118.700 -0.165 0.000 2.104 24 N HA -0.195 4.545 4.740 0.000 0.000 0.190 24 N C 1.698 177.145 175.510 -0.105 0.000 1.024 24 N CA 2.092 55.060 53.050 -0.137 0.000 0.853 24 N CB -0.372 38.059 38.487 -0.092 0.000 1.008 24 N HN 0.704 nan 8.380 nan 0.000 0.424 25 N N 0.382 119.036 118.700 -0.077 0.000 2.069 25 N HA -0.153 4.587 4.740 0.000 0.000 0.191 25 N C 1.833 177.301 175.510 -0.071 0.000 1.031 25 N CA 0.981 53.997 53.050 -0.057 0.000 0.852 25 N CB -0.134 38.335 38.487 -0.030 0.000 1.018 25 N HN 0.232 nan 8.380 nan 0.000 0.423 26 A N 1.151 123.920 122.820 -0.084 0.000 1.908 26 A HA -0.123 4.197 4.320 0.000 0.000 0.218 26 A C 2.140 179.657 177.584 -0.112 0.000 1.181 26 A CA 1.182 53.165 52.037 -0.090 0.000 0.627 26 A CB -0.604 18.341 19.000 -0.092 0.000 0.818 26 A HN 0.206 nan 8.150 nan 0.000 0.445 27 I N -0.558 119.923 120.570 -0.149 0.000 2.286 27 I HA -0.193 3.977 4.170 0.000 0.000 0.245 27 I C 2.943 178.994 176.117 -0.109 0.000 1.104 27 I CA 0.797 62.008 61.300 -0.149 0.000 1.397 27 I CB -0.271 37.604 38.000 -0.208 0.000 1.072 27 I HN 0.349 nan 8.210 nan 0.000 0.417 28 A N 0.756 123.519 122.820 -0.095 0.000 1.859 28 A HA -0.263 4.057 4.320 0.000 0.000 0.217 28 A C 2.419 179.957 177.584 -0.077 0.000 1.198 28 A CA 1.697 53.689 52.037 -0.075 0.000 0.629 28 A CB -0.639 18.324 19.000 -0.061 0.000 0.830 28 A HN 0.250 nan 8.150 nan 0.000 0.446 29 R N -0.789 119.666 120.500 -0.075 0.000 2.152 29 R HA -0.083 4.258 4.340 0.000 0.000 0.232 29 R C 2.351 178.596 176.300 -0.092 0.000 1.117 29 R CA 1.240 57.296 56.100 -0.073 0.000 0.981 29 R CB -0.573 29.690 30.300 -0.062 0.000 0.870 29 R HN 0.563 nan 8.270 nan 0.000 0.451 30 A N -0.126 122.630 122.820 -0.108 0.000 1.929 30 A HA -0.011 4.309 4.320 0.000 0.000 0.216 30 A C 2.280 179.761 177.584 -0.171 0.000 1.176 30 A CA 1.480 53.430 52.037 -0.146 0.000 0.628 30 A CB -0.651 18.262 19.000 -0.146 0.000 0.816 30 A HN 0.418 nan 8.150 nan 0.000 0.444 31 G N -0.406 108.313 108.800 -0.135 0.000 2.443 31 G HA2 -0.154 3.806 3.960 0.000 0.000 0.219 31 G HA3 -0.154 3.806 3.960 0.000 0.000 0.219 31 G C 1.351 176.179 174.900 -0.120 0.000 1.131 31 G CA 0.905 45.928 45.100 -0.128 0.000 0.775 31 G HN 0.646 nan 8.290 nan 0.000 0.547 32 E N -0.571 119.568 120.200 -0.102 0.000 2.077 32 E HA -0.119 4.231 4.350 0.000 0.000 0.193 32 E C 2.493 179.033 176.600 -0.100 0.000 0.989 32 E CA 1.491 57.838 56.400 -0.088 0.000 0.800 32 E CB -0.075 29.582 29.700 -0.071 0.000 0.746 32 E HN 0.416 nan 8.360 nan 0.000 0.452 33 T N -0.504 113.977 114.554 -0.122 0.000 3.034 33 T HA 0.074 4.424 4.350 0.000 0.000 0.248 33 T C 0.460 175.053 174.700 -0.179 0.000 1.040 33 T CA -0.098 61.925 62.100 -0.127 0.000 1.107 33 T CB 0.253 69.055 68.868 -0.110 0.000 0.932 33 T HN -0.179 nan 8.240 nan 0.000 0.474 34 L N 2.116 123.180 121.223 -0.264 0.000 2.347 34 L HA 0.693 5.033 4.340 0.000 0.000 0.268 34 L C 0.185 176.862 176.870 -0.322 0.000 1.019 34 L CA -0.837 53.759 54.840 -0.406 0.000 0.806 34 L CB 1.382 42.940 42.059 -0.835 0.000 1.339 34 L HN 0.370 nan 8.230 nan 0.000 0.463 35 R N -0.888 119.422 120.500 -0.316 0.000 2.651 35 R HA 0.459 4.799 4.340 0.000 0.000 0.278 35 R C -1.100 175.108 176.300 -0.153 0.000 1.010 35 R CA -0.732 55.186 56.100 -0.304 0.000 0.896 35 R CB 1.042 31.111 30.300 -0.385 0.000 1.211 35 R HN 0.721 nan 8.270 nan 0.000 0.456 36 H N 0.766 119.874 119.070 0.063 0.000 2.882 36 H HA -0.107 4.449 4.556 0.000 0.000 0.314 36 H C -0.533 174.917 175.328 0.203 0.000 1.270 36 H CA 0.416 56.544 56.048 0.134 0.000 1.165 36 H CB -1.444 28.414 29.762 0.160 0.000 1.436 36 H HN 0.439 nan 8.280 nan 0.000 0.431 37 L N 0.621 121.956 121.223 0.186 0.000 2.534 37 L HA 0.057 4.397 4.340 0.000 0.000 0.271 37 L C 1.563 178.568 176.870 0.224 0.000 1.178 37 L CA 0.280 55.228 54.840 0.181 0.000 0.907 37 L CB 0.509 42.604 42.059 0.061 0.000 1.164 37 L HN 0.389 nan 8.230 nan 0.000 0.482 38 R N 2.939 123.601 120.500 0.271 0.000 2.144 38 R HA 0.177 4.517 4.340 0.000 0.000 0.195 38 R C -0.188 176.361 176.300 0.416 0.000 1.077 38 R CA 0.538 56.852 56.100 0.357 0.000 1.120 38 R CB 0.444 31.047 30.300 0.504 0.000 1.060 38 R HN 0.783 nan 8.270 nan 0.000 0.520 39 W N 0.453 121.815 121.300 0.105 0.000 3.042 39 W HA 0.624 5.284 4.660 0.000 0.000 0.342 39 W C -1.364 175.265 176.519 0.182 0.000 1.240 39 W CA -1.437 55.955 57.345 0.078 0.000 1.166 39 W CB 0.503 29.928 29.460 -0.059 0.000 1.469 39 W HN -0.084 nan 8.180 nan 0.000 0.579 40 F N -0.188 119.791 119.950 0.049 0.000 2.643 40 F HA 0.777 5.305 4.527 0.000 0.000 0.314 40 F C -1.320 174.546 175.800 0.110 0.000 1.096 40 F CA -1.486 56.466 58.000 -0.080 0.000 0.953 40 F CB 2.262 41.234 39.000 -0.046 0.000 1.345 40 F HN 0.602 nan 8.300 nan 0.000 0.468 41 E N 1.561 121.873 120.200 0.185 0.000 2.290 41 E HA 0.503 4.853 4.350 0.000 0.000 0.274 41 E C -1.891 174.852 176.600 0.238 0.000 0.889 41 E CA -0.963 55.506 56.400 0.114 0.000 0.760 41 E CB 2.787 32.562 29.700 0.124 0.000 1.206 41 E HN 0.697 nan 8.360 nan 0.000 0.419 42 V N 5.003 125.047 119.914 0.218 0.000 2.470 42 V HA 0.008 4.128 4.120 0.000 0.000 0.276 42 V C 1.204 177.371 176.094 0.122 0.000 1.040 42 V CA 0.210 62.627 62.300 0.195 0.000 1.008 42 V CB 1.061 32.995 31.823 0.185 0.000 0.990 42 V HN 0.686 nan 8.190 nan 0.000 0.477 43 V N 2.830 122.808 119.914 0.105 0.000 3.174 43 V HA 0.289 4.410 4.120 0.000 0.000 0.254 43 V C 0.309 176.445 176.094 0.071 0.000 1.120 43 V CA 1.428 63.775 62.300 0.079 0.000 1.114 43 V CB 0.140 32.003 31.823 0.067 0.000 0.756 43 V HN 0.997 nan 8.190 nan 0.000 0.467 44 D N -1.328 119.120 120.400 0.079 0.000 2.721 44 D HA 0.316 4.956 4.640 0.000 0.000 0.221 44 D C -1.152 175.201 176.300 0.089 0.000 1.208 44 D CA -0.038 54.006 54.000 0.073 0.000 0.755 44 D CB 1.410 42.246 40.800 0.060 0.000 1.732 44 D HN 0.125 nan 8.370 nan 0.000 0.490 45 T N 3.619 118.233 114.554 0.099 0.000 2.809 45 T HA 0.734 5.084 4.350 0.000 0.000 0.284 45 T C -0.147 174.623 174.700 0.117 0.000 0.992 45 T CA -0.676 61.505 62.100 0.135 0.000 0.957 45 T CB 1.143 70.116 68.868 0.175 0.000 0.942 45 T HN 0.311 nan 8.240 nan 0.000 0.439 46 R N 1.000 121.565 120.500 0.108 0.000 2.987 46 R HA 0.921 5.261 4.340 0.000 0.000 0.248 46 R C -0.327 175.981 176.300 0.014 0.000 1.264 46 R CA -1.261 54.869 56.100 0.051 0.000 1.026 46 R CB 1.954 32.277 30.300 0.039 0.000 1.286 46 R HN 0.779 nan 8.270 nan 0.000 0.483 47 G N -0.767 108.001 108.800 -0.053 0.000 2.547 47 G HA2 0.181 4.141 3.960 0.000 0.000 0.291 47 G HA3 0.181 4.141 3.960 0.000 0.000 0.291 47 G C -2.107 172.759 174.900 -0.056 0.000 1.471 47 G CA -0.538 44.496 45.100 -0.111 0.000 0.798 47 G HN 0.480 nan 8.290 nan 0.000 0.504 48 H N 0.325 119.339 119.070 -0.092 0.000 2.473 48 H HA 0.570 5.126 4.556 0.000 0.000 0.327 48 H C -0.492 174.772 175.328 -0.106 0.000 1.105 48 H CA -0.201 55.822 56.048 -0.043 0.000 1.280 48 H CB 1.307 31.124 29.762 0.090 0.000 1.450 48 H HN 0.288 nan 8.280 nan 0.000 0.492 49 I N 3.897 124.117 120.570 -0.584 0.000 2.354 49 I HA 0.134 4.304 4.170 0.000 0.000 0.292 49 I C -0.328 175.561 176.117 -0.380 0.000 0.989 49 I CA -0.441 60.629 61.300 -0.383 0.000 1.188 49 I CB 1.723 39.554 38.000 -0.281 0.000 1.342 49 I HN 0.511 nan 8.210 nan 0.000 0.457 50 E N 4.237 124.344 120.200 -0.155 0.000 2.256 50 E HA 0.626 4.976 4.350 0.000 0.000 0.268 50 E C 0.233 176.803 176.600 -0.049 0.000 0.877 50 E CA 0.266 56.638 56.400 -0.048 0.000 0.757 50 E CB 1.741 31.465 29.700 0.041 0.000 1.183 50 E HN 0.752 nan 8.360 nan 0.000 0.418 51 G N 3.201 111.980 108.800 -0.034 0.000 2.583 51 G HA2 -0.267 3.693 3.960 0.000 0.000 0.292 51 G HA3 -0.267 3.693 3.960 0.000 0.000 0.292 51 G C 0.583 175.452 174.900 -0.052 0.000 1.203 51 G CA 0.015 45.095 45.100 -0.034 0.000 0.987 51 G HN 1.107 nan 8.290 nan 0.000 0.554 52 G N 0.395 109.166 108.800 -0.047 0.000 4.222 52 G HA2 0.635 4.595 3.960 0.000 0.000 0.301 52 G HA3 0.635 4.595 3.960 0.000 0.000 0.301 52 G C 0.240 175.104 174.900 -0.059 0.000 1.171 52 G CA 0.663 45.731 45.100 -0.054 0.000 0.937 52 G HN 0.934 nan 8.290 nan 0.000 0.557 53 R N -1.113 119.343 120.500 -0.073 0.000 2.740 53 R HA 0.604 4.944 4.340 0.000 0.000 0.273 53 R C -1.129 175.097 176.300 -0.124 0.000 0.998 53 R CA -0.960 55.094 56.100 -0.075 0.000 0.900 53 R CB 1.730 32.006 30.300 -0.041 0.000 1.223 53 R HN -0.130 nan 8.270 nan 0.000 0.466 54 V N 3.201 123.018 119.914 -0.162 0.000 2.450 54 V HA -0.034 4.086 4.120 0.000 0.000 0.281 54 V C 0.720 176.692 176.094 -0.204 0.000 1.019 54 V CA 0.003 62.133 62.300 -0.284 0.000 1.062 54 V CB 0.258 31.760 31.823 -0.536 0.000 0.979 54 V HN 0.992 nan 8.190 nan 0.000 0.477 55 N N 3.720 122.298 118.700 -0.202 0.000 2.294 55 N HA 0.015 4.756 4.740 0.000 0.000 0.186 55 N C 0.167 175.399 175.510 -0.463 0.000 1.107 55 N CA 0.096 52.986 53.050 -0.268 0.000 0.884 55 N CB 0.368 38.701 38.487 -0.256 0.000 1.030 55 N HN 0.777 nan 8.380 nan 0.000 0.482 56 H N -1.051 117.991 119.070 -0.046 0.000 2.840 56 H HA 0.330 4.886 4.556 0.000 0.000 0.340 56 H C -1.450 173.809 175.328 -0.115 0.000 1.004 56 H CA -0.703 55.345 56.048 0.000 0.000 1.288 56 H CB 0.754 30.533 29.762 0.028 0.000 1.607 56 H HN 0.036 nan 8.280 nan 0.000 0.522 57 W N 2.904 124.288 121.300 0.140 0.000 2.322 57 W HA 0.364 5.024 4.660 0.000 0.000 0.307 57 W C -0.325 176.242 176.519 0.080 0.000 1.220 57 W CA -0.475 56.923 57.345 0.088 0.000 1.210 57 W CB 0.909 30.400 29.460 0.053 0.000 1.223 57 W HN 0.478 nan 8.180 nan 0.000 0.511 58 Q N 2.607 122.551 119.800 0.239 0.000 2.381 58 Q HA 0.447 4.787 4.340 0.000 0.000 0.263 58 Q C -0.898 175.188 176.000 0.142 0.000 1.030 58 Q CA -0.674 55.219 55.803 0.149 0.000 0.772 58 Q CB 1.813 30.600 28.738 0.082 0.000 1.232 58 Q HN 0.206 nan 8.270 nan 0.000 0.476 59 V N 2.176 122.165 119.914 0.124 0.000 2.370 59 V HA 0.400 4.520 4.120 0.000 0.000 0.283 59 V C 0.286 176.418 176.094 0.064 0.000 1.023 59 V CA -0.598 61.763 62.300 0.102 0.000 0.857 59 V CB 1.527 33.404 31.823 0.091 0.000 0.985 59 V HN 0.765 nan 8.190 nan 0.000 0.443 60 T N 3.920 118.514 114.554 0.066 0.000 2.875 60 T HA 0.730 5.081 4.350 0.000 0.000 0.284 60 T C -0.877 173.862 174.700 0.065 0.000 0.995 60 T CA -0.440 61.690 62.100 0.051 0.000 1.060 60 T CB 1.616 70.510 68.868 0.043 0.000 0.967 60 T HN 0.510 nan 8.240 nan 0.000 0.476 61 V N 3.375 123.322 119.914 0.055 0.000 3.012 61 V HA 0.609 4.729 4.120 0.000 0.000 0.307 61 V C -1.207 174.929 176.094 0.070 0.000 1.166 61 V CA -0.976 61.375 62.300 0.086 0.000 0.974 61 V CB 2.539 34.388 31.823 0.042 0.000 1.040 61 V HN 1.037 nan 8.190 nan 0.000 0.428 62 K N 3.388 123.845 120.400 0.094 0.000 2.235 62 K HA 0.734 5.055 4.320 0.000 0.000 0.266 62 K C -1.361 175.231 176.600 -0.014 0.000 0.980 62 K CA -0.475 55.834 56.287 0.037 0.000 0.849 62 K CB 1.987 34.511 32.500 0.039 0.000 1.098 62 K HN 0.467 nan 8.250 nan 0.000 0.445 63 V N 2.274 122.152 119.914 -0.060 0.000 2.417 63 V HA 0.445 4.566 4.120 0.000 0.000 0.291 63 V C 0.329 176.261 176.094 -0.270 0.000 1.024 63 V CA -0.898 61.328 62.300 -0.123 0.000 0.861 63 V CB 1.677 33.491 31.823 -0.015 0.000 0.985 63 V HN 0.904 nan 8.190 nan 0.000 0.436 64 G N 4.405 112.736 108.800 -0.783 0.000 2.343 64 G HA2 0.723 4.683 3.960 0.000 0.000 0.319 64 G HA3 0.723 4.683 3.960 0.000 0.000 0.319 64 G C -1.053 173.624 174.900 -0.372 0.000 1.126 64 G CA -0.317 44.087 45.100 -1.160 0.000 0.889 64 G HN 0.732 nan 8.290 nan 0.000 0.457 65 F N -0.511 119.364 119.950 -0.124 0.000 2.601 65 F HA 0.663 5.190 4.527 0.000 0.000 0.309 65 F C -0.123 175.841 175.800 0.274 0.000 1.089 65 F CA -1.360 56.713 58.000 0.121 0.000 0.940 65 F CB 0.959 39.991 39.000 0.052 0.000 1.273 65 F HN 0.360 nan 8.300 nan 0.000 0.450 66 T N 3.940 118.751 114.554 0.427 0.000 2.834 66 T HA 0.378 4.728 4.350 0.000 0.000 0.298 66 T C 0.059 174.857 174.700 0.163 0.000 0.966 66 T CA -0.230 61.945 62.100 0.126 0.000 1.141 66 T CB 0.385 69.261 68.868 0.014 0.000 0.905 66 T HN 0.518 nan 8.240 nan 0.000 0.535 67 L N 3.748 124.957 121.223 -0.022 0.000 2.305 67 L HA 0.294 4.634 4.340 0.000 0.000 0.281 67 L C 0.892 177.763 176.870 0.001 0.000 1.085 67 L CA -0.420 54.445 54.840 0.042 0.000 0.813 67 L CB 0.890 42.936 42.059 -0.022 0.000 1.157 67 L HN 0.771 nan 8.230 nan 0.000 0.436 68 E N 1.904 122.138 120.200 0.056 0.000 2.694 68 E HA 0.648 4.998 4.350 0.000 0.000 0.224 68 E C 0.421 177.040 176.600 0.033 0.000 1.068 68 E CA -0.120 56.290 56.400 0.016 0.000 1.043 68 E CB 0.113 29.812 29.700 -0.001 0.000 2.367 68 E HN 0.554 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