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 2ow8_1_t DATA FIRST_RESID 2 DATA SEQUENCE PRSLKKGVFV DDHLLEKVLE LNAKGEKRLI KTWSRRSTIV PEMVGHTIAV DATA SEQUENCE YNGKQHVPVY ITENMVGHKL GEFAPTRTYR 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.296 177.300 -0.006 0.000 1.155 2 P CA 0.000 63.094 63.100 -0.010 0.000 0.800 2 P CB 0.000 31.694 31.700 -0.010 0.000 0.726 3 R N 1.241 121.736 120.500 -0.008 0.000 2.403 3 R HA 0.025 4.365 4.340 -0.000 0.000 0.261 3 R C 0.089 176.393 176.300 0.006 0.000 0.941 3 R CA 0.991 57.091 56.100 0.000 0.000 0.821 3 R CB -1.443 28.859 30.300 0.003 0.000 2.135 3 R HN 0.418 nan 8.270 nan 0.000 0.532 4 S N 1.952 117.656 115.700 0.007 0.000 2.651 4 S HA 0.635 5.105 4.470 -0.000 0.000 0.291 4 S C 0.344 174.953 174.600 0.015 0.000 1.141 4 S CA -0.535 57.670 58.200 0.008 0.000 1.027 4 S CB 1.051 64.253 63.200 0.003 0.000 1.043 4 S HN 0.537 nan 8.310 nan 0.000 0.530 5 L N 2.258 123.491 121.223 0.016 0.000 3.580 5 L HA -0.120 4.220 4.340 -0.000 0.000 0.412 5 L C 0.597 177.482 176.870 0.025 0.000 1.158 5 L CA 0.512 55.365 54.840 0.022 0.000 0.941 5 L CB -2.259 39.820 42.059 0.032 0.000 1.956 5 L HN 0.950 nan 8.230 nan 0.000 0.542 6 K N 0.562 120.973 120.400 0.018 0.000 2.357 6 K HA -0.275 4.045 4.320 -0.000 0.000 0.142 6 K C 1.009 177.621 176.600 0.020 0.000 0.737 6 K CA 2.738 59.035 56.287 0.016 0.000 0.828 6 K CB -0.821 31.687 32.500 0.014 0.000 0.475 6 K HN 0.697 nan 8.250 nan 0.000 0.957 7 K N 0.353 120.765 120.400 0.021 0.000 2.380 7 K HA 0.496 4.816 4.320 -0.000 0.000 0.243 7 K C 1.361 177.980 176.600 0.031 0.000 1.071 7 K CA 0.039 56.339 56.287 0.022 0.000 0.942 7 K CB 0.621 33.130 32.500 0.015 0.000 1.324 7 K HN 0.805 nan 8.250 nan 0.000 0.517 8 G N -0.317 108.500 108.800 0.030 0.000 2.284 8 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.268 8 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.268 8 G C 0.974 175.918 174.900 0.073 0.000 0.980 8 G CA 0.977 46.102 45.100 0.041 0.000 0.631 8 G HN 0.528 nan 8.290 nan 0.000 0.548 9 V N -1.197 118.761 119.914 0.073 0.000 2.372 9 V HA -0.154 3.966 4.120 -0.000 0.000 0.230 9 V C 1.012 177.240 176.094 0.222 0.000 0.964 9 V CA 3.041 65.407 62.300 0.110 0.000 1.096 9 V CB -0.772 31.103 31.823 0.086 0.000 0.805 9 V HN 1.658 nan 8.190 nan 0.000 0.522 10 F N -0.406 119.549 119.950 0.008 0.000 2.662 10 F HA 0.547 5.074 4.527 0.000 0.000 0.319 10 F C -0.734 175.074 175.800 0.013 0.000 1.079 10 F CA -0.317 57.690 58.000 0.012 0.000 1.062 10 F CB 0.996 40.004 39.000 0.014 0.000 1.299 10 F HN 0.362 nan 8.300 nan 0.000 0.487 11 V N 1.185 120.453 119.914 -1.077 0.000 3.203 11 V HA 0.737 4.857 4.120 -0.000 0.000 0.305 11 V C -1.244 174.349 176.094 -0.835 0.000 1.361 11 V CA -0.674 61.104 62.300 -0.871 0.000 1.066 11 V CB 1.563 33.178 31.823 -0.346 0.000 1.085 11 V HN 0.680 nan 8.190 nan 0.000 0.456 12 D N -0.176 119.987 120.400 -0.396 0.000 2.440 12 D HA 0.541 5.181 4.640 -0.000 0.000 0.282 12 D C -0.110 176.070 176.300 -0.199 0.000 1.189 12 D CA 0.411 54.302 54.000 -0.183 0.000 1.105 12 D CB 0.452 41.337 40.800 0.141 0.000 1.173 12 D HN 0.797 nan 8.370 nan 0.000 0.577 13 D N -2.180 118.007 120.400 -0.356 0.000 3.206 13 D HA 0.030 4.670 4.640 -0.000 0.000 0.267 13 D C 1.766 177.941 176.300 -0.209 0.000 1.506 13 D CA 0.526 54.334 54.000 -0.320 0.000 1.173 13 D CB -1.046 39.527 40.800 -0.378 0.000 1.141 13 D HN 0.392 nan 8.370 nan 0.000 0.350 14 H N 2.559 121.666 119.070 0.062 0.000 2.255 14 H HA -0.166 4.390 4.556 -0.000 0.000 0.290 14 H C 2.203 177.575 175.328 0.073 0.000 1.087 14 H CA 1.788 57.879 56.048 0.072 0.000 1.213 14 H CB -1.615 28.212 29.762 0.109 0.000 1.349 14 H HN 0.150 nan 8.280 nan 0.000 0.487 15 L N -0.262 121.242 121.223 0.467 0.000 2.082 15 L HA -0.236 4.104 4.340 -0.000 0.000 0.223 15 L C 2.446 179.364 176.870 0.081 0.000 1.086 15 L CA 2.138 57.107 54.840 0.215 0.000 0.793 15 L CB -1.769 40.393 42.059 0.171 0.000 0.896 15 L HN 0.329 nan 8.230 nan 0.000 0.441 16 L N 0.055 121.304 121.223 0.045 0.000 1.994 16 L HA -0.205 4.135 4.340 -0.000 0.000 0.208 16 L C 2.668 179.542 176.870 0.006 0.000 1.071 16 L CA 2.134 56.973 54.840 -0.001 0.000 0.745 16 L CB -1.063 40.981 42.059 -0.026 0.000 0.892 16 L HN 0.576 nan 8.230 nan 0.000 0.431 17 E N -0.826 119.388 120.200 0.022 0.000 2.253 17 E HA -0.324 4.026 4.350 -0.000 0.000 0.202 17 E C 1.864 178.476 176.600 0.021 0.000 1.014 17 E CA 1.443 57.857 56.400 0.023 0.000 0.823 17 E CB 0.101 29.825 29.700 0.040 0.000 0.736 17 E HN 0.410 nan 8.360 nan 0.000 0.478 18 K N 0.072 120.488 120.400 0.026 0.000 1.975 18 K HA -0.062 4.258 4.320 -0.000 0.000 0.210 18 K C 1.933 178.510 176.600 -0.039 0.000 1.041 18 K CA 1.029 57.317 56.287 0.002 0.000 0.942 18 K CB -1.066 31.439 32.500 0.010 0.000 0.729 18 K HN 0.071 nan 8.250 nan 0.000 0.439 19 V N 1.197 121.079 119.914 -0.053 0.000 2.231 19 V HA -0.270 3.850 4.120 -0.000 0.000 0.250 19 V C 2.046 178.114 176.094 -0.043 0.000 1.058 19 V CA 2.028 64.282 62.300 -0.076 0.000 1.022 19 V CB -0.486 31.301 31.823 -0.060 0.000 0.640 19 V HN 0.350 nan 8.190 nan 0.000 0.445 20 L N 0.581 121.790 121.223 -0.023 0.000 2.021 20 L HA -0.260 4.080 4.340 -0.000 0.000 0.215 20 L C 2.426 179.294 176.870 -0.004 0.000 1.074 20 L CA 2.646 57.480 54.840 -0.011 0.000 0.760 20 L CB -1.225 40.829 42.059 -0.008 0.000 0.889 20 L HN 0.565 nan 8.230 nan 0.000 0.433 21 E N -0.737 119.461 120.200 -0.004 0.000 2.035 21 E HA -0.286 4.064 4.350 -0.000 0.000 0.204 21 E C 2.182 178.791 176.600 0.014 0.000 1.025 21 E CA 2.055 58.459 56.400 0.005 0.000 0.835 21 E CB -0.434 29.269 29.700 0.006 0.000 0.764 21 E HN 0.515 nan 8.360 nan 0.000 0.457 22 L N 0.939 122.166 121.223 0.006 0.000 2.013 22 L HA -0.194 4.146 4.340 -0.000 0.000 0.212 22 L C 1.531 178.434 176.870 0.054 0.000 1.073 22 L CA 0.856 55.725 54.840 0.047 0.000 0.753 22 L CB -0.565 41.487 42.059 -0.011 0.000 0.890 22 L HN 0.119 nan 8.230 nan 0.000 0.432 23 N N 0.003 118.718 118.700 0.026 0.000 2.509 23 N HA 0.158 4.898 4.740 -0.000 0.000 0.239 23 N C 0.518 176.038 175.510 0.018 0.000 1.215 23 N CA 0.731 53.796 53.050 0.025 0.000 0.882 23 N CB 0.748 39.242 38.487 0.012 0.000 1.189 23 N HN 0.388 nan 8.380 nan 0.000 0.490 24 A N 0.803 123.635 122.820 0.021 0.000 1.702 24 A HA 0.012 4.332 4.320 -0.000 0.000 0.151 24 A C 1.658 179.253 177.584 0.018 0.000 1.611 24 A CA -0.117 51.929 52.037 0.015 0.000 1.414 24 A CB 0.024 19.030 19.000 0.011 0.000 1.183 24 A HN 0.135 nan 8.150 nan 0.000 0.917 25 K N 1.279 121.691 120.400 0.021 0.000 2.365 25 K HA 0.318 4.638 4.320 -0.000 0.000 0.199 25 K C 0.764 177.380 176.600 0.027 0.000 1.045 25 K CA 1.783 58.083 56.287 0.021 0.000 0.962 25 K CB -0.823 31.690 32.500 0.021 0.000 0.759 25 K HN 1.762 nan 8.250 nan 0.000 0.469 26 G N 0.386 109.209 108.800 0.038 0.000 2.353 26 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.424 26 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.424 26 G C -0.375 174.576 174.900 0.084 0.000 1.320 26 G CA -0.219 44.908 45.100 0.045 0.000 0.995 26 G HN -0.085 nan 8.290 nan 0.000 0.580 27 E N 0.269 120.512 120.200 0.071 0.000 2.268 27 E HA -0.025 4.325 4.350 -0.000 0.000 0.195 27 E C 1.691 178.340 176.600 0.082 0.000 0.995 27 E CA 1.196 57.651 56.400 0.091 0.000 0.836 27 E CB -0.162 29.498 29.700 -0.067 0.000 0.763 27 E HN 0.618 nan 8.360 nan 0.000 0.491 28 K N -0.223 120.201 120.400 0.039 0.000 1.888 28 K HA -0.279 4.041 4.320 -0.000 0.000 0.114 28 K C 0.227 176.823 176.600 -0.007 0.000 1.252 28 K CA 1.940 58.247 56.287 0.034 0.000 0.446 28 K CB -0.619 31.929 32.500 0.080 0.000 0.566 28 K HN 0.001 nan 8.250 nan 0.000 0.937 29 R N 0.731 121.264 120.500 0.055 0.000 2.643 29 R HA 0.482 4.822 4.340 -0.000 0.000 0.272 29 R C -0.040 176.358 176.300 0.162 0.000 0.995 29 R CA -0.599 55.526 56.100 0.042 0.000 1.032 29 R CB 0.521 30.842 30.300 0.034 0.000 1.126 29 R HN 0.279 nan 8.270 nan 0.000 0.505 30 L N 1.212 122.490 121.223 0.093 0.000 2.425 30 L HA 0.301 4.641 4.340 -0.000 0.000 0.225 30 L C 0.238 177.186 176.870 0.129 0.000 1.222 30 L CA -0.068 54.877 54.840 0.175 0.000 0.832 30 L CB -0.080 42.016 42.059 0.062 0.000 1.238 30 L HN 0.431 nan 8.230 nan 0.000 0.533 31 I N -1.876 118.753 120.570 0.098 0.000 4.339 31 I HA 0.500 4.670 4.170 -0.000 0.000 0.228 31 I C -0.901 175.240 176.117 0.040 0.000 0.920 31 I CA -0.532 60.801 61.300 0.054 0.000 1.601 31 I CB 0.652 38.673 38.000 0.035 0.000 1.165 31 I HN 0.592 nan 8.210 nan 0.000 0.377 32 K N -0.301 120.124 120.400 0.042 0.000 2.711 32 K HA 0.605 4.925 4.320 -0.000 0.000 0.294 32 K C -1.500 175.137 176.600 0.062 0.000 1.037 32 K CA -0.491 55.827 56.287 0.051 0.000 0.858 32 K CB 1.484 34.010 32.500 0.044 0.000 1.521 32 K HN 0.505 nan 8.250 nan 0.000 0.386 33 T N 0.286 114.881 114.554 0.069 0.000 2.923 33 T HA 0.546 4.896 4.350 -0.000 0.000 0.311 33 T C 0.207 174.949 174.700 0.071 0.000 1.183 33 T CA -0.562 61.529 62.100 -0.015 0.000 1.020 33 T CB 0.476 69.216 68.868 -0.212 0.000 1.165 33 T HN 0.587 nan 8.240 nan 0.000 0.482 34 W N 2.435 123.772 121.300 0.062 0.000 2.463 34 W HA 0.213 4.873 4.660 -0.000 0.000 0.316 34 W C 0.783 177.377 176.519 0.125 0.000 1.170 34 W CA 0.373 57.769 57.345 0.084 0.000 1.355 34 W CB -1.619 27.852 29.460 0.017 0.000 1.159 34 W HN 0.509 nan 8.180 nan 0.000 0.487 35 S N 0.347 115.950 115.700 -0.162 0.000 4.400 35 S HA 0.595 5.065 4.470 -0.000 0.000 0.209 35 S C -0.327 174.100 174.600 -0.289 0.000 1.056 35 S CA -0.443 57.688 58.200 -0.116 0.000 1.814 35 S CB 1.386 64.634 63.200 0.080 0.000 0.808 35 S HN 0.272 nan 8.310 nan 0.000 0.749 36 R N -0.052 120.289 120.500 -0.266 0.000 3.033 36 R HA 0.653 4.993 4.340 -0.000 0.000 0.284 36 R C -1.892 174.374 176.300 -0.056 0.000 0.997 36 R CA -0.891 55.101 56.100 -0.179 0.000 0.851 36 R CB 0.647 30.889 30.300 -0.096 0.000 1.297 36 R HN 0.360 nan 8.270 nan 0.000 0.518 37 R N 1.168 121.673 120.500 0.009 0.000 3.645 37 R HA 0.052 4.392 4.340 -0.000 0.000 0.320 37 R C -2.109 174.364 176.300 0.287 0.000 0.792 37 R CA 0.490 56.683 56.100 0.154 0.000 1.015 37 R CB -0.861 29.553 30.300 0.191 0.000 1.569 37 R HN 0.973 nan 8.270 nan 0.000 0.483 38 S N 0.133 115.941 115.700 0.181 0.000 2.622 38 S HA 0.328 4.798 4.470 -0.000 0.000 0.275 38 S C -0.496 174.144 174.600 0.066 0.000 1.112 38 S CA -0.244 58.016 58.200 0.100 0.000 0.837 38 S CB 1.606 64.751 63.200 -0.092 0.000 1.082 38 S HN 0.578 nan 8.310 nan 0.000 0.456 39 T N 0.047 114.629 114.554 0.045 0.000 2.874 39 T HA 0.759 5.109 4.350 -0.000 0.000 0.281 39 T C 0.267 174.964 174.700 -0.005 0.000 0.994 39 T CA -0.657 61.465 62.100 0.037 0.000 1.015 39 T CB 0.082 68.981 68.868 0.050 0.000 1.028 39 T HN 0.483 nan 8.240 nan 0.000 0.523 40 I N 1.261 121.827 120.570 -0.006 0.000 2.677 40 I HA 0.597 4.767 4.170 -0.000 0.000 0.305 40 I C 0.296 176.390 176.117 -0.039 0.000 0.988 40 I CA -1.135 60.141 61.300 -0.041 0.000 1.260 40 I CB 1.388 39.338 38.000 -0.083 0.000 1.410 40 I HN 0.666 nan 8.210 nan 0.000 0.523 41 V N 0.926 120.809 119.914 -0.051 0.000 3.165 41 V HA 0.501 4.621 4.120 -0.000 0.000 0.309 41 V C -2.619 173.443 176.094 -0.053 0.000 1.267 41 V CA -1.297 60.977 62.300 -0.043 0.000 1.067 41 V CB 1.048 32.850 31.823 -0.034 0.000 1.082 41 V HN 0.463 nan 8.190 nan 0.000 0.451 42 P HA 0.017 nan 4.420 nan 0.000 0.211 42 P C 0.359 177.646 177.300 -0.022 0.000 1.188 42 P CA 0.941 64.019 63.100 -0.038 0.000 0.904 42 P CB -0.212 31.471 31.700 -0.029 0.000 0.765 43 E N 2.250 122.441 120.200 -0.015 0.000 2.244 43 E HA -0.082 4.268 4.350 -0.000 0.000 0.243 43 E C 0.491 177.086 176.600 -0.008 0.000 1.250 43 E CA 0.644 57.042 56.400 -0.004 0.000 0.988 43 E CB -1.214 28.482 29.700 -0.008 0.000 1.095 43 E HN 0.419 nan 8.360 nan 0.000 0.454 44 M N -1.723 117.883 119.600 0.010 0.000 1.992 44 M HA -0.048 4.432 4.480 -0.000 0.000 0.352 44 M C -0.336 175.997 176.300 0.055 0.000 1.075 44 M CA -0.198 55.104 55.300 0.004 0.000 1.069 44 M CB -0.547 32.031 32.600 -0.036 0.000 2.188 44 M HN 0.031 nan 8.290 nan 0.000 0.898 45 V N 2.759 122.694 119.914 0.034 0.000 3.484 45 V HA 0.373 4.493 4.120 -0.000 0.000 0.304 45 V C 1.870 178.028 176.094 0.106 0.000 1.116 45 V CA 2.104 64.424 62.300 0.034 0.000 1.187 45 V CB 0.521 32.331 31.823 -0.021 0.000 1.062 45 V HN 0.819 nan 8.190 nan 0.000 0.489 46 G N 0.864 109.742 108.800 0.130 0.000 3.246 46 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.227 46 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.227 46 G C 0.699 175.750 174.900 0.251 0.000 1.291 46 G CA 0.698 45.958 45.100 0.265 0.000 0.900 46 G HN 0.949 nan 8.290 nan 0.000 0.538 47 H N 3.310 122.428 119.070 0.081 0.000 4.524 47 H HA 0.293 4.849 4.556 -0.000 0.000 0.196 47 H C 1.284 176.640 175.328 0.047 0.000 1.267 47 H CA 1.298 57.371 56.048 0.041 0.000 1.489 47 H CB -0.910 28.865 29.762 0.021 0.000 1.733 47 H HN 0.479 nan 8.280 nan 0.000 0.815 48 T N 3.337 118.016 114.554 0.209 0.000 2.802 48 T HA 0.375 4.725 4.350 -0.000 0.000 0.305 48 T C 0.537 175.315 174.700 0.131 0.000 1.053 48 T CA -0.270 61.928 62.100 0.163 0.000 1.058 48 T CB 0.207 69.156 68.868 0.134 0.000 0.988 48 T HN 0.566 nan 8.240 nan 0.000 0.539 49 I N -0.910 119.715 120.570 0.091 0.000 3.363 49 I HA 0.738 4.908 4.170 -0.000 0.000 0.320 49 I C -0.434 175.720 176.117 0.060 0.000 1.293 49 I CA -1.439 59.900 61.300 0.064 0.000 0.905 49 I CB 0.640 38.663 38.000 0.038 0.000 1.311 49 I HN 0.765 nan 8.210 nan 0.000 0.485 50 A N 0.679 123.532 122.820 0.055 0.000 2.259 50 A HA 0.766 5.086 4.320 -0.000 0.000 0.278 50 A C -0.181 177.448 177.584 0.075 0.000 1.107 50 A CA -0.344 51.744 52.037 0.085 0.000 0.828 50 A CB 0.942 20.008 19.000 0.109 0.000 1.111 50 A HN 0.984 nan 8.150 nan 0.000 0.498 51 V N 0.565 120.551 119.914 0.121 0.000 4.114 51 V HA 0.020 4.140 4.120 -0.000 0.000 0.505 51 V C -1.033 175.138 176.094 0.129 0.000 1.609 51 V CA -0.403 61.941 62.300 0.073 0.000 2.377 51 V CB -0.122 31.728 31.823 0.045 0.000 0.852 51 V HN 0.800 nan 8.190 nan 0.000 0.562 52 Y N 4.987 125.321 120.300 0.056 0.000 2.762 52 Y HA -0.010 4.540 4.550 -0.000 0.000 0.378 52 Y C 1.261 177.131 175.900 -0.050 0.000 1.374 52 Y CA -0.104 57.993 58.100 -0.005 0.000 1.893 52 Y CB -0.271 38.170 38.460 -0.032 0.000 1.426 52 Y HN 0.813 nan 8.280 nan 0.000 0.452 53 N N 2.603 121.134 118.700 -0.281 0.000 2.292 53 N HA -0.099 4.641 4.740 -0.000 0.000 0.242 53 N C 1.439 176.583 175.510 -0.611 0.000 1.243 53 N CA 0.887 53.744 53.050 -0.321 0.000 0.851 53 N CB 0.622 38.988 38.487 -0.201 0.000 1.093 53 N HN 0.714 nan 8.380 nan 0.000 0.450 54 G N 1.997 110.573 108.800 -0.373 0.000 2.728 54 G HA2 -0.385 3.575 3.960 -0.000 0.000 0.224 54 G HA3 -0.385 3.575 3.960 -0.000 0.000 0.224 54 G C 1.305 175.932 174.900 -0.455 0.000 1.123 54 G CA 1.565 46.460 45.100 -0.342 0.000 0.755 54 G HN 0.797 nan 8.290 nan 0.000 0.622 55 K N -1.526 118.627 120.400 -0.412 0.000 2.107 55 K HA 0.124 4.444 4.320 -0.000 0.000 0.211 55 K C 0.588 176.986 176.600 -0.336 0.000 1.024 55 K CA 0.476 56.598 56.287 -0.275 0.000 0.953 55 K CB 0.137 32.560 32.500 -0.128 0.000 0.831 55 K HN 0.180 nan 8.250 nan 0.000 0.454 56 Q N 0.405 120.037 119.800 -0.280 0.000 2.397 56 Q HA 0.191 4.531 4.340 -0.000 0.000 0.275 56 Q C -1.311 174.701 176.000 0.021 0.000 1.090 56 Q CA -0.681 55.128 55.803 0.010 0.000 0.809 56 Q CB 1.738 30.545 28.738 0.115 0.000 1.362 56 Q HN 0.424 nan 8.270 nan 0.000 0.431 57 H N 1.012 120.382 119.070 0.499 0.000 3.195 57 H HA 0.022 4.578 4.556 0.000 0.000 0.302 57 H C 0.493 175.911 175.328 0.149 0.000 0.950 57 H CA 0.644 56.909 56.048 0.362 0.000 1.398 57 H CB 0.170 30.078 29.762 0.242 0.000 1.377 57 H HN 0.286 nan 8.280 nan 0.000 0.572 58 V N 1.742 121.779 119.914 0.205 0.000 2.546 58 V HA 0.261 4.381 4.120 -0.000 0.000 0.260 58 V C -2.645 173.517 176.094 0.113 0.000 0.933 58 V CA -1.719 60.654 62.300 0.122 0.000 0.994 58 V CB 1.132 32.989 31.823 0.058 0.000 1.160 58 V HN 0.461 nan 8.190 nan 0.000 0.523 59 P HA 0.375 nan 4.420 nan 0.000 0.274 59 P C -0.519 176.849 177.300 0.113 0.000 1.231 59 P CA -0.014 63.151 63.100 0.108 0.000 0.790 59 P CB 2.417 34.177 31.700 0.099 0.000 0.951 60 V N 4.244 124.227 119.914 0.114 0.000 2.376 60 V HA 0.105 4.225 4.120 -0.000 0.000 0.287 60 V C 0.262 176.461 176.094 0.174 0.000 1.015 60 V CA -0.829 61.556 62.300 0.141 0.000 0.834 60 V CB 0.953 32.857 31.823 0.136 0.000 1.001 60 V HN 0.536 nan 8.190 nan 0.000 0.428 61 Y N 6.658 126.984 120.300 0.043 0.000 2.688 61 Y HA 0.042 4.592 4.550 -0.000 0.000 0.338 61 Y C 0.855 176.761 175.900 0.010 0.000 1.181 61 Y CA -0.282 57.835 58.100 0.028 0.000 1.944 61 Y CB -0.099 38.378 38.460 0.028 0.000 1.925 61 Y HN 0.688 nan 8.280 nan 0.000 0.405 62 I N 5.078 125.745 120.570 0.161 0.000 3.075 62 I HA -0.210 3.960 4.170 -0.000 0.000 0.320 62 I C -0.280 175.779 176.117 -0.098 0.000 1.211 62 I CA 1.257 62.554 61.300 -0.003 0.000 1.463 62 I CB 0.507 38.516 38.000 0.014 0.000 1.308 62 I HN 0.615 nan 8.210 nan 0.000 0.553 63 T N 4.828 119.258 114.554 -0.207 0.000 2.591 63 T HA 0.219 4.569 4.350 -0.000 0.000 0.274 63 T C 0.321 174.890 174.700 -0.218 0.000 0.945 63 T CA -0.400 61.562 62.100 -0.230 0.000 1.087 63 T CB 1.189 69.874 68.868 -0.306 0.000 1.416 63 T HN 0.668 nan 8.240 nan 0.000 0.514 64 E N 0.877 120.960 120.200 -0.194 0.000 2.251 64 E HA -0.015 4.335 4.350 -0.000 0.000 0.194 64 E C 1.849 178.315 176.600 -0.224 0.000 0.964 64 E CA 1.011 57.302 56.400 -0.182 0.000 0.868 64 E CB -0.373 29.256 29.700 -0.117 0.000 0.828 64 E HN 0.542 nan 8.360 nan 0.000 0.481 65 N N 2.532 121.113 118.700 -0.198 0.000 2.073 65 N HA -0.303 4.437 4.740 -0.000 0.000 0.199 65 N C 1.524 176.820 175.510 -0.357 0.000 1.023 65 N CA 2.149 55.098 53.050 -0.168 0.000 0.880 65 N CB -1.217 37.225 38.487 -0.075 0.000 1.052 65 N HN 0.451 nan 8.380 nan 0.000 0.449 66 M N 0.419 119.685 119.600 -0.556 0.000 2.886 66 M HA 0.101 4.581 4.480 -0.000 0.000 0.199 66 M C 0.789 176.599 176.300 -0.816 0.000 1.044 66 M CA -0.019 54.733 55.300 -0.914 0.000 1.095 66 M CB -0.767 31.337 32.600 -0.827 0.000 1.746 66 M HN -0.141 nan 8.290 nan 0.000 0.491 67 V N 2.143 121.680 119.914 -0.628 0.000 2.345 67 V HA -0.341 3.779 4.120 -0.000 0.000 0.235 67 V C 1.995 177.972 176.094 -0.194 0.000 0.972 67 V CA 2.574 64.702 62.300 -0.287 0.000 1.087 67 V CB -1.601 30.160 31.823 -0.103 0.000 0.765 67 V HN 0.819 nan 8.190 nan 0.000 0.522 68 G N -1.740 107.041 108.800 -0.032 0.000 3.651 68 G HA2 0.298 4.258 3.960 -0.000 0.000 0.279 68 G HA3 0.298 4.258 3.960 -0.000 0.000 0.279 68 G C 0.356 175.337 174.900 0.136 0.000 1.024 68 G CA -0.018 45.103 45.100 0.034 0.000 0.813 68 G HN 0.764 nan 8.290 nan 0.000 0.518 69 H N -0.016 119.029 119.070 -0.041 0.000 3.868 69 H HA 0.239 4.795 4.556 -0.000 0.000 0.263 69 H C 0.764 176.082 175.328 -0.017 0.000 1.366 69 H CA 0.585 56.621 56.048 -0.021 0.000 1.050 69 H CB 0.336 30.086 29.762 -0.021 0.000 2.040 69 H HN 0.166 nan 8.280 nan 0.000 1.192 70 K N -0.813 119.682 120.400 0.158 0.000 2.412 70 K HA 0.056 4.376 4.320 -0.000 0.000 0.267 70 K C -0.277 176.364 176.600 0.069 0.000 0.923 70 K CA -0.457 55.878 56.287 0.080 0.000 0.747 70 K CB 0.688 33.242 32.500 0.089 0.000 1.450 70 K HN 0.220 nan 8.250 nan 0.000 0.346 71 L N 1.118 122.382 121.223 0.069 0.000 2.529 71 L HA 0.331 4.671 4.340 -0.000 0.000 0.223 71 L C 1.520 178.455 176.870 0.107 0.000 1.113 71 L CA 2.048 56.933 54.840 0.075 0.000 0.861 71 L CB -0.340 41.743 42.059 0.040 0.000 1.012 71 L HN 0.814 nan 8.230 nan 0.000 0.461 72 G N 0.031 108.891 108.800 0.100 0.000 2.491 72 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.218 72 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.218 72 G C 1.266 176.225 174.900 0.098 0.000 1.180 72 G CA 1.127 46.275 45.100 0.080 0.000 0.774 72 G HN 0.513 nan 8.290 nan 0.000 0.562 73 E N 0.034 120.336 120.200 0.171 0.000 2.107 73 E HA 0.037 4.387 4.350 -0.000 0.000 0.191 73 E C 0.997 177.683 176.600 0.143 0.000 0.982 73 E CA 0.514 57.019 56.400 0.174 0.000 0.809 73 E CB -0.229 29.645 29.700 0.290 0.000 0.756 73 E HN 0.444 nan 8.360 nan 0.000 0.459 74 F N 0.077 120.039 119.950 0.020 0.000 2.986 74 F HA 0.440 4.967 4.527 0.000 0.000 0.297 74 F C 0.376 176.177 175.800 0.002 0.000 1.210 74 F CA -0.593 57.413 58.000 0.010 0.000 1.346 74 F CB 0.340 39.346 39.000 0.010 0.000 1.007 74 F HN -0.079 nan 8.300 nan 0.000 0.512 75 A N 0.776 123.661 122.820 0.109 0.000 3.041 75 A HA 0.407 4.727 4.320 -0.000 0.000 0.307 75 A C -1.966 175.621 177.584 0.006 0.000 1.116 75 A CA -1.125 50.945 52.037 0.055 0.000 1.001 75 A CB -0.932 18.092 19.000 0.039 0.000 1.112 75 A HN 0.027 nan 8.150 nan 0.000 0.556 76 P HA 0.179 nan 4.420 nan 0.000 0.268 76 P C 0.177 177.458 177.300 -0.032 0.000 1.189 76 P CA 0.946 64.027 63.100 -0.032 0.000 0.771 76 P CB 0.823 32.503 31.700 -0.032 0.000 0.822 77 T N 0.073 114.602 114.554 -0.041 0.000 2.684 77 T HA 0.288 4.638 4.350 -0.000 0.000 0.294 77 T C -1.620 173.059 174.700 -0.036 0.000 1.783 77 T CA -0.735 61.340 62.100 -0.042 0.000 0.963 77 T CB 0.267 69.100 68.868 -0.058 0.000 2.009 77 T HN 0.609 nan 8.240 nan 0.000 0.448 78 R N 1.007 121.489 120.500 -0.029 0.000 1.383 78 R HA -0.099 4.241 4.340 -0.000 0.000 0.410 78 R C 0.006 176.317 176.300 0.018 0.000 1.316 78 R CA 0.677 56.769 56.100 -0.014 0.000 1.123 78 R CB -1.642 28.641 30.300 -0.028 0.000 3.323 78 R HN 0.965 nan 8.270 nan 0.000 0.492 79 T N 0.684 115.261 114.554 0.039 0.000 2.558 79 T HA 0.088 4.438 4.350 -0.000 0.000 0.363 79 T C -0.011 174.800 174.700 0.185 0.000 1.069 79 T CA 1.311 63.459 62.100 0.080 0.000 1.057 79 T CB 0.232 69.134 68.868 0.057 0.000 0.997 79 T HN 0.484 nan 8.240 nan 0.000 0.548 80 Y N 0.101 120.395 120.300 -0.010 0.000 2.171 80 Y HA 0.252 4.802 4.550 -0.000 0.000 0.335 80 Y C -0.367 175.529 175.900 -0.007 0.000 1.548 80 Y CA -0.209 57.885 58.100 -0.010 0.000 1.069 80 Y CB -0.224 38.229 38.460 -0.012 0.000 4.521 80 Y HN 0.876 nan 8.280 nan 0.000 0.174 81 R N 0.000 120.016 120.500 -0.806 0.000 2.786 81 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 81 R CA 0.000 55.748 56.100 -0.587 0.000 0.921 81 R CB 0.000 30.170 30.300 -0.217 0.000 0.687 81 R HN 0.000 nan 8.270 nan 0.000 0.535