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 1vt2_1_X DATA FIRST_RESID 1 DATA SEQUENCE SRVCQVTGKR PVTGNNRSHA LNATKRRFLP NLHSHRFWVE SEKRFVTLRV DATA SEQUENCE SAKGMRVIDK KGIDTVLAEL RARGEKY 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 1 S HA 0.000 nan 4.470 nan 0.000 0.000 1 S C 0.000 174.610 174.600 0.017 0.000 0.000 1 S CA 0.000 58.211 58.200 0.018 0.000 0.000 1 S CB 0.000 63.210 63.200 0.017 0.000 0.000 2 R N 0.299 120.809 120.500 0.016 0.000 3.653 2 R HA -0.157 4.183 4.340 -0.000 0.000 0.258 2 R C 0.584 176.891 176.300 0.011 0.000 1.104 2 R CA 1.142 57.249 56.100 0.012 0.000 0.730 2 R CB -2.951 27.358 30.300 0.015 0.000 1.090 2 R HN 1.238 nan 8.270 nan 0.000 0.490 3 V N -2.331 117.591 119.914 0.014 0.000 2.356 3 V HA -0.010 4.110 4.120 -0.000 0.000 0.244 3 V C 2.048 178.150 176.094 0.014 0.000 1.120 3 V CA -0.079 62.231 62.300 0.017 0.000 1.181 3 V CB 0.302 32.140 31.823 0.024 0.000 1.244 3 V HN 0.422 nan 8.190 nan 0.000 0.487 4 C N 3.174 122.478 119.300 0.006 0.000 2.399 4 C HA -0.115 4.345 4.460 -0.000 0.000 0.296 4 C C 2.205 177.199 174.990 0.006 0.000 1.415 4 C CA 1.521 60.538 59.018 -0.002 0.000 1.798 4 C CB -1.367 26.369 27.740 -0.006 0.000 1.802 4 C HN 1.230 nan 8.230 nan 0.000 0.549 5 Q N -1.504 118.306 119.800 0.017 0.000 2.027 5 Q HA -0.335 4.005 4.340 -0.000 0.000 0.183 5 Q C 1.477 177.485 176.000 0.013 0.000 2.910 5 Q CA 3.242 59.062 55.803 0.027 0.000 0.257 5 Q CB -1.759 27.002 28.738 0.038 0.000 0.393 5 Q HN 0.631 nan 8.270 nan 0.000 0.385 6 V N -0.078 119.834 119.914 -0.005 0.000 2.223 6 V HA -0.169 3.951 4.120 -0.000 0.000 0.244 6 V C 1.635 177.718 176.094 -0.018 0.000 1.045 6 V CA 3.483 65.767 62.300 -0.026 0.000 1.000 6 V CB -0.576 31.216 31.823 -0.053 0.000 0.635 6 V HN 0.872 nan 8.190 nan 0.000 0.445 7 T N -2.869 111.676 114.554 -0.015 0.000 3.145 7 T HA 0.394 4.744 4.350 -0.000 0.000 0.255 7 T C 1.428 176.124 174.700 -0.007 0.000 1.039 7 T CA 0.605 62.697 62.100 -0.013 0.000 0.928 7 T CB -0.023 68.835 68.868 -0.016 0.000 1.029 7 T HN 1.560 nan 8.240 nan 0.000 0.554 8 G N 2.110 110.909 108.800 -0.001 0.000 2.269 8 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.277 8 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.277 8 G C 0.043 174.944 174.900 0.002 0.000 1.008 8 G CA 0.302 45.404 45.100 0.003 0.000 0.774 8 G HN 0.653 nan 8.290 nan 0.000 0.511 9 K N 0.084 120.483 120.400 -0.001 0.000 2.451 9 K HA 0.314 4.634 4.320 -0.000 0.000 0.280 9 K C 1.053 177.657 176.600 0.007 0.000 1.020 9 K CA 0.370 56.658 56.287 0.001 0.000 1.008 9 K CB 0.361 32.859 32.500 -0.002 0.000 0.917 9 K HN 0.403 nan 8.250 nan 0.000 0.478 10 R N 2.621 123.129 120.500 0.012 0.000 2.919 10 R HA 0.380 4.720 4.340 -0.000 0.000 0.260 10 R C -2.477 173.841 176.300 0.031 0.000 1.067 10 R CA -2.091 54.020 56.100 0.019 0.000 1.003 10 R CB 1.144 31.454 30.300 0.018 0.000 1.192 10 R HN 0.459 nan 8.270 nan 0.000 0.488 11 P HA 0.040 nan 4.420 nan 0.000 0.276 11 P C -0.472 176.864 177.300 0.060 0.000 1.264 11 P CA -0.131 63.000 63.100 0.051 0.000 0.769 11 P CB 0.782 32.505 31.700 0.039 0.000 0.840 12 V N 1.352 121.322 119.914 0.092 0.000 2.581 12 V HA 0.663 4.783 4.120 -0.000 0.000 0.303 12 V C 0.232 176.414 176.094 0.148 0.000 1.041 12 V CA -0.734 61.626 62.300 0.101 0.000 0.907 12 V CB 1.429 33.305 31.823 0.087 0.000 0.994 12 V HN 0.591 nan 8.190 nan 0.000 0.442 13 T N 2.226 116.846 114.554 0.109 0.000 2.780 13 T HA 0.768 5.118 4.350 -0.000 0.000 0.294 13 T C 0.415 175.210 174.700 0.159 0.000 0.949 13 T CA 0.288 62.448 62.100 0.100 0.000 1.074 13 T CB 0.737 69.636 68.868 0.052 0.000 0.910 13 T HN 1.485 nan 8.240 nan 0.000 0.501 14 G N 2.369 111.282 108.800 0.188 0.000 3.257 14 G HA2 0.589 4.549 3.960 -0.000 0.000 0.205 14 G HA3 0.589 4.549 3.960 -0.000 0.000 0.205 14 G C -1.039 173.916 174.900 0.091 0.000 1.234 14 G CA -0.968 44.302 45.100 0.283 0.000 0.918 14 G HN 0.729 nan 8.290 nan 0.000 0.602 15 N N 0.031 118.793 118.700 0.103 0.000 2.240 15 N HA 0.245 4.985 4.740 -0.000 0.000 0.302 15 N C 0.256 175.737 175.510 -0.048 0.000 1.106 15 N CA -0.747 52.309 53.050 0.010 0.000 0.778 15 N CB 2.477 40.988 38.487 0.040 0.000 1.431 15 N HN 0.348 nan 8.380 nan 0.000 0.479 16 N N 1.235 119.892 118.700 -0.070 0.000 2.083 16 N HA -0.001 4.739 4.740 -0.000 0.000 0.190 16 N C -0.392 175.090 175.510 -0.046 0.000 1.047 16 N CA 1.048 54.050 53.050 -0.079 0.000 0.845 16 N CB 0.057 38.502 38.487 -0.071 0.000 1.025 16 N HN 0.451 nan 8.380 nan 0.000 0.428 17 R N 1.058 121.539 120.500 -0.032 0.000 2.080 17 R HA -0.093 4.247 4.340 -0.000 0.000 0.362 17 R C -0.311 175.952 176.300 -0.063 0.000 1.156 17 R CA 0.089 56.171 56.100 -0.030 0.000 0.964 17 R CB -1.942 28.348 30.300 -0.016 0.000 2.865 17 R HN 0.413 nan 8.270 nan 0.000 0.490 18 S N 1.692 117.362 115.700 -0.050 0.000 2.686 18 S HA 0.510 4.980 4.470 -0.000 0.000 0.270 18 S C 0.433 174.977 174.600 -0.093 0.000 1.194 18 S CA -0.814 57.343 58.200 -0.072 0.000 0.990 18 S CB 0.830 64.046 63.200 0.026 0.000 1.029 18 S HN 0.583 nan 8.310 nan 0.000 0.560 19 H N -0.166 118.907 119.070 0.004 0.000 2.895 19 H HA 0.423 4.979 4.556 -0.000 0.000 0.371 19 H C 1.552 176.882 175.328 0.004 0.000 1.219 19 H CA 0.712 56.763 56.048 0.005 0.000 1.431 19 H CB -0.239 29.525 29.762 0.004 0.000 1.414 19 H HN 1.044 nan 8.280 nan 0.000 0.617 20 A N 0.140 123.040 122.820 0.132 0.000 4.284 20 A HA -0.299 4.021 4.320 -0.000 0.000 0.264 20 A C 1.147 178.757 177.584 0.044 0.000 0.856 20 A CA 1.174 53.254 52.037 0.072 0.000 1.165 20 A CB -2.125 16.915 19.000 0.066 0.000 1.059 20 A HN 0.851 nan 8.150 nan 0.000 0.803 21 L N -2.290 118.954 121.223 0.036 0.000 3.754 21 L HA -0.176 4.164 4.340 -0.000 0.000 0.410 21 L C -0.166 176.711 176.870 0.012 0.000 1.230 21 L CA 0.385 55.234 54.840 0.015 0.000 0.901 21 L CB -2.355 39.713 42.059 0.015 0.000 1.982 21 L HN 0.728 nan 8.230 nan 0.000 0.822 22 N N 1.654 120.363 118.700 0.014 0.000 2.411 22 N HA 0.509 5.249 4.740 -0.000 0.000 0.259 22 N C 0.464 175.975 175.510 0.002 0.000 1.103 22 N CA 0.530 53.586 53.050 0.009 0.000 0.954 22 N CB 1.441 39.935 38.487 0.013 0.000 1.085 22 N HN 0.386 nan 8.380 nan 0.000 0.485 23 A N 2.322 125.143 122.820 0.002 0.000 2.354 23 A HA 0.453 4.773 4.320 -0.000 0.000 0.281 23 A C 0.366 177.947 177.584 -0.005 0.000 1.174 23 A CA -0.400 51.636 52.037 -0.001 0.000 0.828 23 A CB -0.068 18.935 19.000 0.004 0.000 1.099 23 A HN 0.642 nan 8.150 nan 0.000 0.516 24 T N 1.053 115.600 114.554 -0.013 0.000 3.160 24 T HA 0.350 4.700 4.350 -0.000 0.000 0.344 24 T C -0.682 174.000 174.700 -0.031 0.000 0.981 24 T CA -1.084 61.005 62.100 -0.018 0.000 1.170 24 T CB 0.258 69.115 68.868 -0.018 0.000 1.016 24 T HN 0.614 nan 8.240 nan 0.000 0.492 25 K N 2.471 122.857 120.400 -0.023 0.000 2.435 25 K HA -0.218 4.102 4.320 -0.000 0.000 0.249 25 K C 1.037 177.595 176.600 -0.069 0.000 1.037 25 K CA 0.740 57.008 56.287 -0.031 0.000 1.129 25 K CB 0.415 32.906 32.500 -0.015 0.000 0.737 25 K HN 0.996 nan 8.250 nan 0.000 0.462 26 R N 1.924 122.350 120.500 -0.124 0.000 2.369 26 R HA 0.090 4.429 4.340 -0.000 0.000 0.210 26 R C 0.033 176.176 176.300 -0.262 0.000 0.881 26 R CA 0.061 56.034 56.100 -0.212 0.000 1.031 26 R CB 0.409 30.520 30.300 -0.314 0.000 1.184 26 R HN 0.607 nan 8.270 nan 0.000 0.581 27 R N 0.969 121.336 120.500 -0.222 0.000 2.127 27 R HA -0.151 4.189 4.340 -0.000 0.000 0.352 27 R C -1.526 174.660 176.300 -0.189 0.000 1.151 27 R CA 0.072 56.104 56.100 -0.114 0.000 0.994 27 R CB -1.089 29.180 30.300 -0.052 0.000 2.901 27 R HN 0.233 nan 8.270 nan 0.000 0.493 28 F N 5.484 125.436 119.950 0.002 0.000 2.406 28 F HA 0.519 5.046 4.527 -0.000 0.000 0.327 28 F C 0.859 176.662 175.800 0.005 0.000 1.153 28 F CA -0.075 57.927 58.000 0.004 0.000 1.218 28 F CB 0.556 39.557 39.000 0.002 0.000 1.215 28 F HN 0.409 nan 8.300 nan 0.000 0.570 29 L N -0.457 120.878 121.223 0.186 0.000 2.775 29 L HA 0.749 5.089 4.340 -0.000 0.000 0.263 29 L C -3.120 173.801 176.870 0.085 0.000 1.017 29 L CA -1.979 52.926 54.840 0.108 0.000 0.891 29 L CB 0.165 42.264 42.059 0.066 0.000 1.482 29 L HN 0.290 nan 8.230 nan 0.000 0.410 30 P HA 0.421 nan 4.420 nan 0.000 0.287 30 P C -1.494 175.821 177.300 0.024 0.000 1.270 30 P CA -0.440 62.681 63.100 0.036 0.000 0.844 30 P CB 0.951 32.660 31.700 0.015 0.000 1.068 31 N N 2.223 120.933 118.700 0.018 0.000 2.439 31 N HA 0.258 4.998 4.740 -0.000 0.000 0.243 31 N C -0.509 174.861 175.510 -0.234 0.000 1.088 31 N CA -0.772 52.286 53.050 0.012 0.000 0.940 31 N CB 0.211 38.802 38.487 0.173 0.000 1.180 31 N HN 0.131 nan 8.380 nan 0.000 0.505 32 L N 3.803 124.917 121.223 -0.182 0.000 2.287 32 L HA 0.261 4.601 4.340 -0.000 0.000 0.287 32 L C 0.470 177.224 176.870 -0.193 0.000 1.022 32 L CA -0.477 54.212 54.840 -0.253 0.000 0.814 32 L CB 0.387 42.398 42.059 -0.080 0.000 1.217 32 L HN 0.831 nan 8.230 nan 0.000 0.420 33 H N 0.282 119.378 119.070 0.043 0.000 3.204 33 H HA 0.266 4.822 4.556 -0.000 0.000 0.240 33 H C 0.025 175.376 175.328 0.038 0.000 1.259 33 H CA -0.446 55.622 56.048 0.033 0.000 0.991 33 H CB 0.652 30.429 29.762 0.025 0.000 2.583 33 H HN 0.519 nan 8.280 nan 0.000 0.638 34 S N 0.964 116.718 115.700 0.090 0.000 3.502 34 S HA -0.231 4.239 4.470 -0.000 0.000 0.850 34 S C -0.599 174.085 174.600 0.141 0.000 1.225 34 S CA 0.935 59.195 58.200 0.100 0.000 0.900 34 S CB -0.285 62.953 63.200 0.065 0.000 0.562 34 S HN 0.982 nan 8.310 nan 0.000 0.306 35 H N 0.963 120.014 119.070 -0.032 0.000 3.153 35 H HA 0.414 4.970 4.556 -0.000 0.000 0.323 35 H C -0.874 174.307 175.328 -0.244 0.000 1.096 35 H CA -0.660 55.277 56.048 -0.185 0.000 1.385 35 H CB 0.664 30.240 29.762 -0.310 0.000 2.027 35 H HN 0.603 nan 8.280 nan 0.000 0.499 36 R N 4.163 124.446 120.500 -0.362 0.000 2.254 36 R HA 0.302 4.642 4.340 -0.000 0.000 0.318 36 R C -0.969 175.341 176.300 0.016 0.000 1.031 36 R CA -0.377 55.655 56.100 -0.114 0.000 0.905 36 R CB 0.766 30.901 30.300 -0.274 0.000 1.050 36 R HN 0.184 nan 8.270 nan 0.000 0.456 37 F N 1.364 121.567 119.950 0.422 0.000 2.470 37 F HA 0.333 4.860 4.527 -0.000 0.000 0.329 37 F C 0.284 176.493 175.800 0.681 0.000 1.072 37 F CA -0.612 57.670 58.000 0.470 0.000 0.989 37 F CB 1.143 40.294 39.000 0.250 0.000 1.193 37 F HN 0.417 nan 8.300 nan 0.000 0.481 38 W N 3.207 124.806 121.300 0.499 0.000 2.365 38 W HA 0.463 5.123 4.660 -0.000 0.000 0.316 38 W C 0.089 176.663 176.519 0.092 0.000 1.164 38 W CA -0.756 56.675 57.345 0.143 0.000 1.204 38 W CB 1.697 31.207 29.460 0.083 0.000 1.213 38 W HN 0.456 nan 8.180 nan 0.000 0.539 39 V N 0.701 120.244 119.914 -0.618 0.000 3.484 39 V HA 0.126 4.246 4.120 -0.000 0.000 0.252 39 V C 1.121 176.721 176.094 -0.824 0.000 1.282 39 V CA 0.894 62.862 62.300 -0.554 0.000 1.104 39 V CB 0.547 32.175 31.823 -0.326 0.000 0.868 39 V HN 0.814 nan 8.190 nan 0.000 0.457 40 E N 0.679 119.957 120.200 -1.536 0.000 4.429 40 E HA -0.361 3.989 4.350 -0.000 0.000 0.185 40 E C 1.773 178.066 176.600 -0.511 0.000 1.272 40 E CA 2.461 58.270 56.400 -0.985 0.000 2.340 40 E CB -1.868 27.497 29.700 -0.559 0.000 1.837 40 E HN 0.667 nan 8.360 nan 0.000 0.389 41 S N 0.684 116.162 115.700 -0.370 0.000 2.404 41 S HA -0.247 4.223 4.470 -0.000 0.000 0.230 41 S C 1.835 176.327 174.600 -0.179 0.000 1.046 41 S CA 2.087 60.159 58.200 -0.214 0.000 1.135 41 S CB -0.372 62.730 63.200 -0.164 0.000 1.056 41 S HN 0.400 nan 8.310 nan 0.000 0.426 42 E N 0.399 120.492 120.200 -0.178 0.000 2.427 42 E HA -0.002 4.348 4.350 -0.000 0.000 0.196 42 E C 0.013 176.534 176.600 -0.131 0.000 1.028 42 E CA 0.130 56.467 56.400 -0.104 0.000 0.864 42 E CB 0.102 29.781 29.700 -0.036 0.000 0.813 42 E HN 0.175 nan 8.360 nan 0.000 0.514 43 K N 0.239 120.464 120.400 -0.291 0.000 3.162 43 K HA -0.212 4.108 4.320 -0.000 0.000 0.268 43 K C -1.137 175.433 176.600 -0.049 0.000 1.062 43 K CA 1.080 57.200 56.287 -0.279 0.000 0.769 43 K CB -1.314 31.142 32.500 -0.074 0.000 1.274 43 K HN 0.417 nan 8.250 nan 0.000 0.478 44 R N -1.656 118.795 120.500 -0.081 0.000 2.733 44 R HA 0.524 4.864 4.340 -0.000 0.000 0.272 44 R C -1.007 175.476 176.300 0.305 0.000 1.029 44 R CA -1.066 55.174 56.100 0.234 0.000 0.888 44 R CB 0.644 31.042 30.300 0.164 0.000 1.251 44 R HN -0.058 nan 8.270 nan 0.000 0.464 45 F N 1.351 121.560 119.950 0.432 0.000 2.410 45 F HA 0.391 4.918 4.527 -0.000 0.000 0.348 45 F C 0.275 176.219 175.800 0.240 0.000 1.106 45 F CA -0.612 57.602 58.000 0.357 0.000 1.163 45 F CB 2.111 41.242 39.000 0.218 0.000 1.129 45 F HN 0.300 nan 8.300 nan 0.000 0.516 46 V N 0.610 120.808 119.914 0.472 0.000 2.444 46 V HA 0.471 4.591 4.120 -0.000 0.000 0.294 46 V C -0.197 176.100 176.094 0.339 0.000 1.022 46 V CA -0.748 61.751 62.300 0.331 0.000 0.850 46 V CB 1.003 32.964 31.823 0.231 0.000 0.992 46 V HN 0.757 nan 8.190 nan 0.000 0.426 47 T N 5.852 120.547 114.554 0.235 0.000 2.817 47 T HA 0.681 5.031 4.350 -0.000 0.000 0.293 47 T C -0.655 174.167 174.700 0.203 0.000 0.964 47 T CA -0.249 61.961 62.100 0.183 0.000 1.085 47 T CB 0.380 69.303 68.868 0.091 0.000 0.921 47 T HN 0.703 nan 8.240 nan 0.000 0.502 48 L N 4.777 126.146 121.223 0.243 0.000 2.476 48 L HA 0.458 4.798 4.340 -0.000 0.000 0.269 48 L C 0.308 177.280 176.870 0.170 0.000 0.965 48 L CA -0.997 53.967 54.840 0.206 0.000 0.845 48 L CB 2.133 44.320 42.059 0.214 0.000 1.259 48 L HN 0.689 nan 8.230 nan 0.000 0.403 49 R N 2.801 123.363 120.500 0.102 0.000 2.457 49 R HA 0.247 4.587 4.340 -0.000 0.000 0.335 49 R C -0.113 176.208 176.300 0.035 0.000 1.003 49 R CA -0.017 56.116 56.100 0.056 0.000 1.003 49 R CB 0.194 30.516 30.300 0.037 0.000 0.950 49 R HN 0.458 nan 8.270 nan 0.000 0.428 50 V N -0.812 119.107 119.914 0.008 0.000 3.119 50 V HA 0.742 4.862 4.120 -0.000 0.000 0.311 50 V C -0.180 175.854 176.094 -0.100 0.000 1.259 50 V CA -0.949 61.347 62.300 -0.007 0.000 1.067 50 V CB 2.122 33.990 31.823 0.074 0.000 1.123 50 V HN 0.694 nan 8.190 nan 0.000 0.463 51 S N 0.075 115.737 115.700 -0.063 0.000 2.638 51 S HA 0.921 5.391 4.470 -0.000 0.000 0.302 51 S C 0.018 174.605 174.600 -0.022 0.000 1.096 51 S CA -0.271 57.882 58.200 -0.078 0.000 0.953 51 S CB 1.426 64.602 63.200 -0.039 0.000 1.107 51 S HN 2.168 nan 8.310 nan 0.000 0.503 52 A N 1.534 124.362 122.820 0.012 0.000 2.407 52 A HA 0.561 4.881 4.320 -0.000 0.000 0.248 52 A C 1.193 178.790 177.584 0.021 0.000 1.082 52 A CA 0.351 52.414 52.037 0.043 0.000 0.785 52 A CB -0.116 18.927 19.000 0.070 0.000 1.020 52 A HN 1.336 nan 8.150 nan 0.000 0.489 53 K N 0.347 120.758 120.400 0.018 0.000 7.487 53 K HA -0.234 4.086 4.320 -0.000 0.000 0.481 53 K C 1.316 177.915 176.600 -0.001 0.000 0.360 53 K CA 2.569 58.860 56.287 0.006 0.000 1.960 53 K CB -1.970 30.531 32.500 0.002 0.000 0.652 53 K HN 1.485 nan 8.250 nan 0.000 0.846 54 G N 0.917 109.715 108.800 -0.004 0.000 2.564 54 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.216 54 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.216 54 G C 1.556 176.455 174.900 -0.002 0.000 1.124 54 G CA 1.156 46.250 45.100 -0.010 0.000 0.764 54 G HN 0.454 nan 8.290 nan 0.000 0.550 55 M N -1.508 118.102 119.600 0.016 0.000 2.858 55 M HA 0.218 4.698 4.480 -0.000 0.000 0.255 55 M C 2.458 178.768 176.300 0.016 0.000 1.336 55 M CA 0.004 55.328 55.300 0.039 0.000 1.220 55 M CB 0.149 32.780 32.600 0.053 0.000 1.252 55 M HN 0.132 nan 8.290 nan 0.000 0.538 56 R N 0.267 120.775 120.500 0.013 0.000 2.170 56 R HA -0.160 4.180 4.340 -0.000 0.000 0.242 56 R C 1.826 178.122 176.300 -0.007 0.000 1.145 56 R CA 1.310 57.414 56.100 0.007 0.000 0.984 56 R CB -0.214 30.091 30.300 0.008 0.000 0.869 56 R HN 0.220 nan 8.270 nan 0.000 0.455 57 V N 0.796 120.699 119.914 -0.017 0.000 2.283 57 V HA -0.172 3.948 4.120 -0.000 0.000 0.243 57 V C 2.097 178.162 176.094 -0.048 0.000 1.039 57 V CA 1.702 63.983 62.300 -0.031 0.000 1.016 57 V CB -0.106 31.695 31.823 -0.036 0.000 0.650 57 V HN 0.327 nan 8.190 nan 0.000 0.449 58 I N 0.459 120.988 120.570 -0.067 0.000 2.850 58 I HA -0.168 4.002 4.170 -0.000 0.000 0.266 58 I C 1.587 177.662 176.117 -0.070 0.000 1.257 58 I CA 1.100 62.330 61.300 -0.115 0.000 1.465 58 I CB -0.429 37.441 38.000 -0.216 0.000 1.091 58 I HN 0.369 nan 8.210 nan 0.000 0.467 59 D N 0.544 120.929 120.400 -0.026 0.000 2.347 59 D HA -0.045 4.595 4.640 -0.000 0.000 0.213 59 D C 1.781 178.075 176.300 -0.010 0.000 0.985 59 D CA 0.754 54.753 54.000 -0.002 0.000 0.879 59 D CB 0.346 41.155 40.800 0.016 0.000 0.919 59 D HN 0.357 nan 8.370 nan 0.000 0.526 60 K N 0.518 120.905 120.400 -0.022 0.000 3.038 60 K HA 0.120 4.440 4.320 -0.000 0.000 0.232 60 K C 1.648 178.228 176.600 -0.033 0.000 1.124 60 K CA -0.366 55.908 56.287 -0.022 0.000 1.232 60 K CB 0.453 32.942 32.500 -0.019 0.000 1.767 60 K HN -0.306 nan 8.250 nan 0.000 0.463 61 K N 0.127 120.504 120.400 -0.038 0.000 2.163 61 K HA -0.170 4.150 4.320 -0.000 0.000 0.210 61 K C 0.383 176.949 176.600 -0.056 0.000 1.048 61 K CA 1.465 57.725 56.287 -0.044 0.000 0.928 61 K CB -0.290 32.181 32.500 -0.048 0.000 0.716 61 K HN 0.624 nan 8.250 nan 0.000 0.459 62 G N -0.674 108.083 108.800 -0.072 0.000 2.697 62 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.684 62 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.684 62 G C 0.377 175.199 174.900 -0.130 0.000 1.274 62 G CA -0.473 44.578 45.100 -0.082 0.000 0.806 62 G HN 0.008 nan 8.290 nan 0.000 0.644 63 I N 0.427 120.909 120.570 -0.147 0.000 2.094 63 I HA -0.234 3.936 4.170 -0.000 0.000 0.236 63 I C 2.103 178.095 176.117 -0.208 0.000 1.016 63 I CA 2.493 63.662 61.300 -0.217 0.000 1.294 63 I CB -0.681 37.224 38.000 -0.159 0.000 1.006 63 I HN 0.582 nan 8.210 nan 0.000 0.397 64 D N 0.159 120.470 120.400 -0.148 0.000 2.144 64 D HA -0.116 4.524 4.640 -0.000 0.000 0.200 64 D C 2.229 178.473 176.300 -0.093 0.000 0.978 64 D CA 2.025 55.953 54.000 -0.119 0.000 0.833 64 D CB -0.229 40.516 40.800 -0.092 0.000 0.961 64 D HN 0.471 nan 8.370 nan 0.000 0.470 65 T N 1.145 115.648 114.554 -0.085 0.000 2.635 65 T HA -0.137 4.213 4.350 -0.000 0.000 0.267 65 T C 2.271 176.926 174.700 -0.075 0.000 1.040 65 T CA 0.910 62.971 62.100 -0.066 0.000 1.156 65 T CB -0.384 68.448 68.868 -0.060 0.000 0.863 65 T HN -0.025 nan 8.240 nan 0.000 0.430 66 V N 1.274 121.119 119.914 -0.114 0.000 2.490 66 V HA -0.101 4.019 4.120 -0.000 0.000 0.250 66 V C 2.292 178.309 176.094 -0.129 0.000 1.061 66 V CA 1.388 63.610 62.300 -0.129 0.000 1.064 66 V CB -0.655 31.052 31.823 -0.192 0.000 0.670 66 V HN 0.438 nan 8.190 nan 0.000 0.461 67 L N -0.132 120.998 121.223 -0.157 0.000 2.478 67 L HA 0.028 4.368 4.340 -0.000 0.000 0.223 67 L C 2.516 179.424 176.870 0.064 0.000 1.140 67 L CA 0.767 55.533 54.840 -0.123 0.000 0.842 67 L CB -0.743 41.189 42.059 -0.212 0.000 0.953 67 L HN 0.299 nan 8.230 nan 0.000 0.452 68 A N 0.306 123.131 122.820 0.010 0.000 1.849 68 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 68 A C 1.332 178.945 177.584 0.048 0.000 1.202 68 A CA 1.179 53.232 52.037 0.026 0.000 0.629 68 A CB -0.453 18.545 19.000 -0.004 0.000 0.834 68 A HN 0.365 nan 8.150 nan 0.000 0.447 69 E N -1.519 118.699 120.200 0.030 0.000 2.718 69 E HA 0.328 4.678 4.350 -0.000 0.000 0.263 69 E C 1.001 177.658 176.600 0.096 0.000 1.434 69 E CA 0.479 56.902 56.400 0.040 0.000 1.106 69 E CB -0.003 29.707 29.700 0.016 0.000 1.029 69 E HN 0.400 nan 8.360 nan 0.000 0.631 70 L N -2.292 118.984 121.223 0.090 0.000 3.370 70 L HA -0.456 3.884 4.340 -0.000 0.000 0.308 70 L C 1.934 178.864 176.870 0.099 0.000 4.222 70 L CA 2.053 56.981 54.840 0.147 0.000 1.163 70 L CB -1.120 41.123 42.059 0.307 0.000 3.373 70 L HN 0.510 nan 8.230 nan 0.000 0.809 71 R N 0.857 121.419 120.500 0.104 0.000 2.280 71 R HA 0.134 4.474 4.340 -0.000 0.000 0.207 71 R C 1.814 178.104 176.300 -0.016 0.000 1.043 71 R CA 0.954 57.023 56.100 -0.052 0.000 1.006 71 R CB -0.002 30.245 30.300 -0.088 0.000 0.885 71 R HN 0.547 nan 8.270 nan 0.000 0.467 72 A N -0.047 122.785 122.820 0.020 0.000 2.238 72 A HA 0.058 4.378 4.320 -0.000 0.000 0.208 72 A C 1.343 178.929 177.584 0.003 0.000 1.177 72 A CA 0.352 52.394 52.037 0.008 0.000 0.804 72 A CB 0.128 19.136 19.000 0.014 0.000 0.823 72 A HN 0.241 nan 8.150 nan 0.000 0.482 73 R N -2.563 117.939 120.500 0.003 0.000 2.635 73 R HA 0.322 4.662 4.340 -0.000 0.000 0.241 73 R C 0.819 177.111 176.300 -0.013 0.000 0.941 73 R CA 0.715 56.815 56.100 -0.000 0.000 1.014 73 R CB 0.564 30.871 30.300 0.011 0.000 1.517 73 R HN 0.654 nan 8.270 nan 0.000 0.594 74 G N 1.583 110.364 108.800 -0.031 0.000 2.288 74 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.205 74 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.205 74 G C -0.659 174.208 174.900 -0.055 0.000 1.071 74 G CA -0.430 44.635 45.100 -0.060 0.000 0.788 74 G HN 0.268 nan 8.290 nan 0.000 0.491 75 E N 1.005 121.179 120.200 -0.042 0.000 2.360 75 E HA 0.375 4.725 4.350 -0.000 0.000 0.253 75 E C 0.996 177.597 176.600 0.001 0.000 1.189 75 E CA -0.082 56.324 56.400 0.011 0.000 1.252 75 E CB 0.228 29.976 29.700 0.078 0.000 1.408 75 E HN 0.879 nan 8.360 nan 0.000 0.464 76 K N 0.791 121.139 120.400 -0.087 0.000 2.004 76 K HA -0.395 3.925 4.320 -0.000 0.000 0.330 76 K C 0.059 176.518 176.600 -0.235 0.000 1.691 76 K CA 0.887 57.120 56.287 -0.089 0.000 0.727 76 K CB -1.532 30.989 32.500 0.036 0.000 0.956 76 K HN 0.322 nan 8.250 nan 0.000 0.826 77 Y N 0.000 120.321 120.300 0.034 0.000 0.000 77 Y HA 0.000 4.550 4.550 -0.000 0.000 0.000 77 Y CA 0.000 58.125 58.100 0.041 0.000 0.000 77 Y CB 0.000 38.487 38.460 0.046 0.000 0.000 77 Y HN 0.000 nan 8.280 nan 0.000 0.000