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 1syr_1_I DATA FIRST_RESID 10 DATA SEQUENCE VKIVTSQAEF DSIISQNELV IVDFFAEWCG PCKRIAPFYE ECSKTYTKMV DATA SEQUENCE FIKVDVDEVS EVTEKENITS MPTFKVYKNG SSVDTLLGAN DSALKQLIEK DATA SEQUENCE YA 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 10 V HA 0.000 nan 4.120 nan 0.000 0.244 10 V C 0.000 176.126 176.094 0.054 0.000 1.182 10 V CA 0.000 62.311 62.300 0.019 0.000 1.235 10 V CB 0.000 31.858 31.823 0.057 0.000 1.184 11 K N 2.732 123.171 120.400 0.064 0.000 2.453 11 K HA 0.389 4.709 4.320 0.000 0.000 0.280 11 K C -0.441 176.218 176.600 0.098 0.000 1.045 11 K CA 0.142 56.470 56.287 0.068 0.000 1.059 11 K CB 0.148 32.683 32.500 0.059 0.000 0.901 11 K HN 0.635 nan 8.250 nan 0.000 0.475 12 I N 4.946 125.573 120.570 0.096 0.000 2.304 12 I HA 0.063 4.233 4.170 0.000 0.000 0.291 12 I C -0.099 176.082 176.117 0.106 0.000 1.018 12 I CA -0.714 60.668 61.300 0.137 0.000 1.260 12 I CB 1.397 39.501 38.000 0.174 0.000 1.390 12 I HN 0.218 nan 8.210 nan 0.000 0.475 13 V N 5.524 125.500 119.914 0.104 0.000 2.583 13 V HA 0.139 4.259 4.120 0.000 0.000 0.287 13 V C 1.110 177.238 176.094 0.058 0.000 1.051 13 V CA 0.159 62.510 62.300 0.085 0.000 1.010 13 V CB 1.330 33.228 31.823 0.125 0.000 0.988 13 V HN 0.925 nan 8.190 nan 0.000 0.478 14 T N -1.209 113.373 114.554 0.047 0.000 3.111 14 T HA 0.314 4.665 4.350 0.000 0.000 0.284 14 T C 0.198 174.909 174.700 0.019 0.000 0.983 14 T CA 0.269 62.384 62.100 0.026 0.000 0.900 14 T CB 0.073 68.958 68.868 0.029 0.000 1.132 14 T HN 0.749 nan 8.240 nan 0.000 0.531 15 S N -0.490 115.230 115.700 0.034 0.000 2.570 15 S HA 0.446 4.916 4.470 0.000 0.000 0.270 15 S C 0.498 175.135 174.600 0.062 0.000 1.149 15 S CA -0.910 57.310 58.200 0.033 0.000 0.837 15 S CB 2.100 65.320 63.200 0.033 0.000 1.124 15 S HN 0.043 nan 8.310 nan 0.000 0.465 16 Q N 0.475 120.304 119.800 0.049 0.000 2.079 16 Q HA -0.082 4.258 4.340 0.000 0.000 0.200 16 Q C 2.147 178.227 176.000 0.133 0.000 0.974 16 Q CA 1.680 57.537 55.803 0.089 0.000 0.840 16 Q CB -0.503 28.266 28.738 0.051 0.000 0.898 16 Q HN 0.916 nan 8.270 nan 0.000 0.430 17 A N 0.757 123.624 122.820 0.078 0.000 1.902 17 A HA -0.215 4.105 4.320 0.000 0.000 0.217 17 A C 1.887 179.503 177.584 0.053 0.000 1.181 17 A CA 1.481 53.552 52.037 0.057 0.000 0.623 17 A CB -0.553 18.468 19.000 0.035 0.000 0.818 17 A HN 0.469 nan 8.150 nan 0.000 0.443 18 E N -1.198 119.040 120.200 0.064 0.000 2.051 18 E HA -0.193 4.157 4.350 0.000 0.000 0.192 18 E C 1.804 178.439 176.600 0.059 0.000 0.991 18 E CA 1.328 57.759 56.400 0.051 0.000 0.799 18 E CB -0.254 29.480 29.700 0.056 0.000 0.748 18 E HN 0.608 nan 8.360 nan 0.000 0.449 19 F N 2.329 122.250 119.950 -0.048 0.000 2.065 19 F HA -0.259 4.268 4.527 0.000 0.000 0.298 19 F C 1.863 177.603 175.800 -0.101 0.000 1.112 19 F CA 2.081 60.033 58.000 -0.080 0.000 1.212 19 F CB -0.213 38.747 39.000 -0.066 0.000 0.975 19 F HN 0.001 nan 8.300 nan 0.000 0.476 20 D N -0.227 120.168 120.400 -0.008 0.000 2.117 20 D HA -0.147 4.493 4.640 0.000 0.000 0.198 20 D C 2.565 178.766 176.300 -0.164 0.000 0.982 20 D CA 1.759 55.690 54.000 -0.115 0.000 0.828 20 D CB -0.616 40.202 40.800 0.031 0.000 0.967 20 D HN 0.438 nan 8.370 nan 0.000 0.464 21 S N 0.358 116.000 115.700 -0.096 0.000 2.383 21 S HA -0.084 4.386 4.470 0.000 0.000 0.227 21 S C 2.294 176.821 174.600 -0.122 0.000 1.026 21 S CA 0.406 58.555 58.200 -0.085 0.000 0.981 21 S CB -0.604 62.571 63.200 -0.042 0.000 0.818 21 S HN 0.221 nan 8.310 nan 0.000 0.472 22 I N 1.343 121.819 120.570 -0.156 0.000 2.127 22 I HA -0.170 4.000 4.170 0.000 0.000 0.241 22 I C 2.453 178.433 176.117 -0.228 0.000 1.075 22 I CA 1.509 62.708 61.300 -0.169 0.000 1.334 22 I CB -0.389 37.512 38.000 -0.166 0.000 1.040 22 I HN 0.249 nan 8.210 nan 0.000 0.405 23 I N 0.490 120.828 120.570 -0.386 0.000 2.286 23 I HA -0.301 3.869 4.170 0.000 0.000 0.248 23 I C 2.610 178.593 176.117 -0.224 0.000 1.115 23 I CA 1.801 62.850 61.300 -0.418 0.000 1.392 23 I CB -0.159 37.381 38.000 -0.766 0.000 1.065 23 I HN 0.301 nan 8.210 nan 0.000 0.418 24 S N 0.059 115.652 115.700 -0.178 0.000 2.436 24 S HA -0.169 4.301 4.470 0.000 0.000 0.228 24 S C 1.610 176.168 174.600 -0.070 0.000 1.014 24 S CA 0.453 58.594 58.200 -0.099 0.000 0.950 24 S CB -0.363 62.792 63.200 -0.076 0.000 0.784 24 S HN 0.673 nan 8.310 nan 0.000 0.504 25 Q N 0.830 120.585 119.800 -0.075 0.000 2.188 25 Q HA 0.364 4.704 4.340 0.000 0.000 0.212 25 Q C -0.632 175.342 176.000 -0.043 0.000 0.846 25 Q CA -0.355 55.419 55.803 -0.049 0.000 0.989 25 Q CB -0.003 28.711 28.738 -0.039 0.000 1.114 25 Q HN 0.331 nan 8.270 nan 0.000 0.488 26 N N 1.527 120.195 118.700 -0.054 0.000 2.295 26 N HA 0.043 4.783 4.740 0.000 0.000 0.293 26 N C -0.238 175.254 175.510 -0.030 0.000 1.040 26 N CA -0.094 52.934 53.050 -0.037 0.000 0.840 26 N CB 1.983 40.445 38.487 -0.042 0.000 1.468 26 N HN 0.300 nan 8.380 nan 0.000 0.478 27 E N 1.134 121.327 120.200 -0.011 0.000 2.274 27 E HA -0.018 4.332 4.350 0.000 0.000 0.194 27 E C -0.128 176.470 176.600 -0.003 0.000 0.996 27 E CA 0.951 57.349 56.400 -0.003 0.000 0.840 27 E CB 0.332 30.037 29.700 0.008 0.000 0.772 27 E HN 0.241 nan 8.360 nan 0.000 0.491 28 L N 1.261 122.481 121.223 -0.005 0.000 2.504 28 L HA 0.373 4.713 4.340 0.000 0.000 0.265 28 L C -1.631 175.224 176.870 -0.025 0.000 0.975 28 L CA -0.820 54.010 54.840 -0.017 0.000 0.864 28 L CB 2.283 44.346 42.059 0.007 0.000 1.212 28 L HN -0.016 nan 8.230 nan 0.000 0.416 29 V N 5.186 125.084 119.914 -0.027 0.000 2.588 29 V HA 0.560 4.680 4.120 0.000 0.000 0.304 29 V C -0.284 175.811 176.094 0.001 0.000 1.042 29 V CA -0.702 61.582 62.300 -0.027 0.000 0.877 29 V CB 2.043 33.822 31.823 -0.073 0.000 0.996 29 V HN 0.654 nan 8.190 nan 0.000 0.425 30 I N 4.480 124.993 120.570 -0.095 0.000 2.441 30 I HA 0.808 4.978 4.170 0.000 0.000 0.295 30 I C -0.900 175.290 176.117 0.122 0.000 0.994 30 I CA -0.590 60.679 61.300 -0.052 0.000 1.144 30 I CB 1.779 39.565 38.000 -0.357 0.000 1.314 30 I HN 0.539 nan 8.210 nan 0.000 0.445 31 V N 6.601 126.669 119.914 0.257 0.000 2.656 31 V HA 0.543 4.663 4.120 0.000 0.000 0.307 31 V C -1.520 174.622 176.094 0.080 0.000 1.051 31 V CA -0.374 62.036 62.300 0.184 0.000 0.893 31 V CB 1.969 33.852 31.823 0.100 0.000 0.999 31 V HN 0.836 nan 8.190 nan 0.000 0.426 32 D N 5.457 125.773 120.400 -0.139 0.000 2.427 32 D HA 0.345 4.986 4.640 0.000 0.000 0.226 32 D C -0.944 175.117 176.300 -0.398 0.000 1.076 32 D CA -0.205 53.460 54.000 -0.559 0.000 0.849 32 D CB 0.643 40.912 40.800 -0.885 0.000 1.052 32 D HN 0.358 nan 8.370 nan 0.000 0.515 33 F N 5.154 124.906 119.950 -0.330 0.000 2.404 33 F HA 0.291 4.819 4.527 0.000 0.000 0.359 33 F C 0.223 175.905 175.800 -0.197 0.000 1.134 33 F CA -0.656 57.230 58.000 -0.191 0.000 1.160 33 F CB 0.125 39.017 39.000 -0.180 0.000 1.186 33 F HN 0.238 nan 8.300 nan 0.000 0.526 34 F N 1.653 121.480 119.950 -0.206 0.000 2.661 34 F HA 0.983 5.510 4.527 0.000 0.000 0.347 34 F C -1.042 174.550 175.800 -0.347 0.000 1.086 34 F CA -1.801 56.027 58.000 -0.287 0.000 1.016 34 F CB 1.282 40.123 39.000 -0.265 0.000 1.368 34 F HN 0.382 nan 8.300 nan 0.000 0.505 35 A N 0.656 123.186 122.820 -0.485 0.000 2.566 35 A HA 0.495 4.815 4.320 0.000 0.000 0.297 35 A C -0.151 177.122 177.584 -0.517 0.000 1.059 35 A CA -0.628 50.890 52.037 -0.865 0.000 0.691 35 A CB 1.221 19.124 19.000 -1.829 0.000 1.282 35 A HN 0.741 nan 8.150 nan 0.000 0.401 36 E N 1.427 121.448 120.200 -0.298 0.000 2.478 36 E HA -0.082 4.268 4.350 0.000 0.000 0.198 36 E C 0.876 177.480 176.600 0.006 0.000 1.046 36 E CA 1.007 57.384 56.400 -0.038 0.000 0.870 36 E CB 0.023 29.762 29.700 0.065 0.000 0.818 36 E HN 0.876 nan 8.360 nan 0.000 0.527 37 W N -0.407 120.914 121.300 0.035 0.000 3.278 37 W HA 0.255 4.915 4.660 0.000 0.000 0.308 37 W C 0.474 177.012 176.519 0.031 0.000 1.253 37 W CA -0.632 56.728 57.345 0.024 0.000 1.759 37 W CB -0.690 28.772 29.460 0.004 0.000 1.093 37 W HN -0.062 nan 8.180 nan 0.000 0.648 38 C N 2.921 122.103 119.300 -0.196 0.000 2.251 38 C HA 0.685 5.145 4.460 0.000 0.000 0.323 38 C C 1.940 176.907 174.990 -0.039 0.000 1.241 38 C CA 0.334 59.279 59.018 -0.123 0.000 1.601 38 C CB 0.337 27.821 27.740 -0.426 0.000 2.251 38 C HN 0.421 nan 8.230 nan 0.000 0.488 39 G N 5.972 114.794 108.800 0.037 0.000 2.433 39 G HA2 -0.061 3.899 3.960 0.000 0.000 0.216 39 G HA3 -0.061 3.899 3.960 0.000 0.000 0.216 39 G C -0.587 174.329 174.900 0.027 0.000 1.186 39 G CA 1.125 46.248 45.100 0.037 0.000 0.779 39 G HN 0.647 nan 8.290 nan 0.000 0.543 40 P HA -0.091 nan 4.420 nan 0.000 0.216 40 P C 1.894 179.215 177.300 0.036 0.000 1.150 40 P CA 1.183 64.305 63.100 0.037 0.000 0.843 40 P CB -0.214 31.512 31.700 0.043 0.000 0.787 41 C N -0.178 119.123 119.300 0.001 0.000 2.413 41 C HA -0.133 4.327 4.460 0.000 0.000 0.276 41 C C 2.478 177.467 174.990 -0.002 0.000 1.236 41 C CA 0.899 59.911 59.018 -0.010 0.000 1.735 41 C CB -1.465 26.246 27.740 -0.048 0.000 2.031 41 C HN 0.303 nan 8.230 nan 0.000 0.474 42 K N 0.420 120.820 120.400 -0.000 0.000 2.097 42 K HA -0.132 4.188 4.320 0.000 0.000 0.205 42 K C 2.406 179.018 176.600 0.020 0.000 1.050 42 K CA 0.821 57.108 56.287 -0.000 0.000 0.938 42 K CB -0.313 32.194 32.500 0.013 0.000 0.718 42 K HN 0.412 nan 8.250 nan 0.000 0.442 43 R N 1.152 121.672 120.500 0.034 0.000 2.091 43 R HA -0.105 4.235 4.340 0.000 0.000 0.238 43 R C 2.107 178.451 176.300 0.072 0.000 1.136 43 R CA 1.400 57.528 56.100 0.046 0.000 0.959 43 R CB -0.200 30.124 30.300 0.040 0.000 0.856 43 R HN 0.217 nan 8.270 nan 0.000 0.437 44 I N 0.230 120.859 120.570 0.099 0.000 3.728 44 I HA 0.014 4.184 4.170 0.000 0.000 0.307 44 I C 1.899 178.148 176.117 0.219 0.000 1.276 44 I CA 0.378 61.780 61.300 0.169 0.000 1.285 44 I CB 0.160 38.286 38.000 0.210 0.000 1.038 44 I HN 0.132 nan 8.210 nan 0.000 0.445 45 A N 2.129 125.023 122.820 0.123 0.000 1.884 45 A HA -0.155 4.165 4.320 0.000 0.000 0.219 45 A C -0.061 177.620 177.584 0.161 0.000 1.197 45 A CA 2.111 54.206 52.037 0.097 0.000 0.637 45 A CB -2.154 16.832 19.000 -0.023 0.000 0.827 45 A HN 0.350 nan 8.150 nan 0.000 0.450 46 P HA -0.153 nan 4.420 nan 0.000 0.216 46 P C 1.425 178.831 177.300 0.176 0.000 1.150 46 P CA 1.113 64.287 63.100 0.123 0.000 0.837 46 P CB -0.151 31.613 31.700 0.108 0.000 0.786 47 F N -1.375 118.633 119.950 0.097 0.000 2.146 47 F HA -0.179 4.348 4.527 0.000 0.000 0.298 47 F C 2.332 178.228 175.800 0.159 0.000 1.096 47 F CA 1.139 59.200 58.000 0.102 0.000 1.275 47 F CB -0.919 38.135 39.000 0.089 0.000 1.008 47 F HN -0.178 nan 8.300 nan 0.000 0.480 48 Y N 1.185 121.546 120.300 0.102 0.000 2.128 48 Y HA -0.230 4.320 4.550 0.000 0.000 0.284 48 Y C 2.468 178.348 175.900 -0.035 0.000 1.154 48 Y CA 2.273 60.430 58.100 0.094 0.000 1.149 48 Y CB -0.750 37.858 38.460 0.246 0.000 0.976 48 Y HN 0.161 nan 8.280 nan 0.000 0.505 49 E N -0.193 120.030 120.200 0.039 0.000 2.058 49 E HA -0.244 4.106 4.350 0.000 0.000 0.194 49 E C 2.130 178.584 176.600 -0.244 0.000 0.997 49 E CA 1.672 58.004 56.400 -0.115 0.000 0.801 49 E CB -0.133 29.547 29.700 -0.032 0.000 0.746 49 E HN 0.349 nan 8.360 nan 0.000 0.450 50 E N -0.588 119.489 120.200 -0.206 0.000 2.106 50 E HA -0.135 4.215 4.350 0.000 0.000 0.192 50 E C 1.940 178.330 176.600 -0.350 0.000 0.984 50 E CA 0.890 57.146 56.400 -0.240 0.000 0.806 50 E CB -0.313 29.283 29.700 -0.173 0.000 0.750 50 E HN 0.291 nan 8.360 nan 0.000 0.458 51 C N 0.114 119.145 119.300 -0.449 0.000 2.429 51 C HA -0.128 4.332 4.460 0.000 0.000 0.277 51 C C 2.875 177.464 174.990 -0.668 0.000 1.262 51 C CA 1.367 60.168 59.018 -0.361 0.000 1.733 51 C CB -1.267 26.325 27.740 -0.247 0.000 2.010 51 C HN 0.618 nan 8.230 nan 0.000 0.483 52 S N 0.595 115.506 115.700 -1.315 0.000 2.419 52 S HA -0.192 4.278 4.470 0.000 0.000 0.235 52 S C 1.656 175.804 174.600 -0.753 0.000 1.019 52 S CA 1.421 58.553 58.200 -1.780 0.000 0.982 52 S CB -0.482 61.891 63.200 -1.378 0.000 0.789 52 S HN 0.694 nan 8.310 nan 0.000 0.490 53 K N 0.615 120.719 120.400 -0.494 0.000 2.155 53 K HA -0.023 4.297 4.320 0.000 0.000 0.203 53 K C 2.513 178.952 176.600 -0.269 0.000 1.052 53 K CA 1.597 57.700 56.287 -0.307 0.000 0.948 53 K CB -0.236 32.122 32.500 -0.237 0.000 0.728 53 K HN 0.750 nan 8.250 nan 0.000 0.448 54 T N -2.814 111.549 114.554 -0.318 0.000 3.034 54 T HA 0.007 4.357 4.350 0.000 0.000 0.248 54 T C 0.709 175.165 174.700 -0.405 0.000 1.040 54 T CA -0.098 61.782 62.100 -0.367 0.000 1.107 54 T CB -0.114 68.474 68.868 -0.466 0.000 0.932 54 T HN -0.035 nan 8.240 nan 0.000 0.474 55 Y N 2.836 123.058 120.300 -0.130 0.000 2.735 55 Y HA 0.402 4.952 4.550 0.000 0.000 0.354 55 Y C 2.030 177.953 175.900 0.038 0.000 1.288 55 Y CA -0.665 57.438 58.100 0.004 0.000 1.836 55 Y CB -0.191 38.351 38.460 0.137 0.000 1.920 55 Y HN 0.181 nan 8.280 nan 0.000 0.438 56 T N -0.301 114.288 114.554 0.058 0.000 2.929 56 T HA -0.194 4.156 4.350 0.000 0.000 0.271 56 T C 1.969 176.724 174.700 0.092 0.000 1.085 56 T CA 1.504 63.626 62.100 0.037 0.000 1.125 56 T CB -0.014 68.842 68.868 -0.019 0.000 0.874 56 T HN 0.481 nan 8.240 nan 0.000 0.494 57 K N -0.228 120.249 120.400 0.127 0.000 2.555 57 K HA 0.185 4.505 4.320 0.000 0.000 0.193 57 K C 0.540 177.216 176.600 0.126 0.000 1.032 57 K CA 0.297 56.652 56.287 0.114 0.000 1.004 57 K CB 0.002 32.572 32.500 0.118 0.000 0.804 57 K HN 0.412 nan 8.250 nan 0.000 0.496 58 M N 0.447 120.159 119.600 0.186 0.000 2.518 58 M HA 0.193 4.673 4.480 0.000 0.000 0.300 58 M C -1.536 174.912 176.300 0.248 0.000 1.175 58 M CA -0.811 54.589 55.300 0.166 0.000 0.890 58 M CB 2.137 34.814 32.600 0.128 0.000 1.710 58 M HN -0.220 nan 8.290 nan 0.000 0.453 59 V N 4.817 124.818 119.914 0.146 0.000 2.432 59 V HA 0.475 4.595 4.120 0.000 0.000 0.275 59 V C -1.459 174.751 176.094 0.193 0.000 1.043 59 V CA -0.166 62.242 62.300 0.180 0.000 0.925 59 V CB 0.776 32.641 31.823 0.071 0.000 0.985 59 V HN 0.697 nan 8.190 nan 0.000 0.466 60 F N 7.670 127.590 119.950 -0.049 0.000 2.410 60 F HA 0.652 5.179 4.527 0.000 0.000 0.349 60 F C 0.481 176.306 175.800 0.041 0.000 1.117 60 F CA -0.843 57.124 58.000 -0.055 0.000 1.104 60 F CB 1.113 39.920 39.000 -0.322 0.000 1.122 60 F HN 0.569 nan 8.300 nan 0.000 0.483 61 I N 0.020 120.748 120.570 0.263 0.000 2.957 61 I HA 0.679 4.849 4.170 0.000 0.000 0.310 61 I C -1.109 175.173 176.117 0.274 0.000 1.063 61 I CA -1.095 60.338 61.300 0.221 0.000 1.033 61 I CB 2.485 40.548 38.000 0.105 0.000 1.230 61 I HN 0.286 nan 8.210 nan 0.000 0.447 62 K N 2.478 122.995 120.400 0.194 0.000 2.397 62 K HA 0.691 5.011 4.320 0.000 0.000 0.253 62 K C -1.668 175.032 176.600 0.167 0.000 0.932 62 K CA -0.817 55.570 56.287 0.168 0.000 0.795 62 K CB 2.952 35.531 32.500 0.132 0.000 1.159 62 K HN 0.467 nan 8.250 nan 0.000 0.424 63 V N 2.522 122.438 119.914 0.003 0.000 2.444 63 V HA 0.097 4.218 4.120 0.000 0.000 0.294 63 V C -0.452 175.449 176.094 -0.321 0.000 1.022 63 V CA -0.863 61.336 62.300 -0.168 0.000 0.850 63 V CB 1.650 33.195 31.823 -0.462 0.000 0.992 63 V HN 0.713 nan 8.190 nan 0.000 0.426 64 D N 3.986 124.071 120.400 -0.525 0.000 2.336 64 D HA 0.093 4.733 4.640 0.000 0.000 0.249 64 D C 1.277 177.336 176.300 -0.402 0.000 1.213 64 D CA -0.147 53.294 54.000 -0.931 0.000 0.870 64 D CB 2.048 42.302 40.800 -0.911 0.000 1.076 64 D HN 0.436 nan 8.370 nan 0.000 0.483 65 V N 1.907 121.645 119.914 -0.293 0.000 2.469 65 V HA -0.198 3.922 4.120 0.000 0.000 0.251 65 V C 1.477 177.562 176.094 -0.014 0.000 1.064 65 V CA 1.464 63.729 62.300 -0.058 0.000 1.066 65 V CB -0.246 31.594 31.823 0.028 0.000 0.667 65 V HN 0.440 nan 8.190 nan 0.000 0.461 66 D N -0.056 120.350 120.400 0.009 0.000 2.162 66 D HA -0.118 4.523 4.640 0.000 0.000 0.205 66 D C 2.190 178.480 176.300 -0.016 0.000 0.964 66 D CA 1.459 55.485 54.000 0.043 0.000 0.847 66 D CB 0.065 40.944 40.800 0.132 0.000 0.988 66 D HN 0.714 nan 8.370 nan 0.000 0.480 67 E N 0.621 120.782 120.200 -0.064 0.000 2.118 67 E HA -0.135 4.215 4.350 0.000 0.000 0.195 67 E C 0.354 176.922 176.600 -0.054 0.000 0.992 67 E CA 0.790 57.154 56.400 -0.061 0.000 0.804 67 E CB 0.416 30.062 29.700 -0.090 0.000 0.741 67 E HN -0.036 nan 8.360 nan 0.000 0.458 68 V N 2.151 122.020 119.914 -0.074 0.000 2.446 68 V HA 0.036 4.156 4.120 0.000 0.000 0.257 68 V C 0.977 177.032 176.094 -0.065 0.000 1.036 68 V CA 0.308 62.566 62.300 -0.070 0.000 1.196 68 V CB 0.584 32.348 31.823 -0.098 0.000 1.446 68 V HN 0.231 nan 8.190 nan 0.000 0.558 69 S N 0.702 116.377 115.700 -0.041 0.000 2.419 69 S HA -0.205 4.265 4.470 0.000 0.000 0.233 69 S C 1.536 176.112 174.600 -0.041 0.000 1.016 69 S CA 1.326 59.507 58.200 -0.032 0.000 0.974 69 S CB -0.084 63.105 63.200 -0.018 0.000 0.786 69 S HN 0.711 nan 8.310 nan 0.000 0.492 70 E N 1.525 121.701 120.200 -0.041 0.000 2.085 70 E HA -0.078 4.272 4.350 0.000 0.000 0.194 70 E C 2.028 178.594 176.600 -0.056 0.000 0.994 70 E CA 1.263 57.641 56.400 -0.036 0.000 0.801 70 E CB -0.614 29.072 29.700 -0.023 0.000 0.743 70 E HN 0.428 nan 8.360 nan 0.000 0.453 71 V N 1.178 121.029 119.914 -0.105 0.000 2.453 71 V HA -0.225 3.895 4.120 0.000 0.000 0.247 71 V C 2.595 178.612 176.094 -0.128 0.000 1.048 71 V CA 2.017 64.204 62.300 -0.189 0.000 1.049 71 V CB -0.880 30.657 31.823 -0.476 0.000 0.672 71 V HN 0.564 nan 8.190 nan 0.000 0.457 72 T N -1.990 112.513 114.554 -0.085 0.000 2.821 72 T HA -0.167 4.184 4.350 0.000 0.000 0.267 72 T C 1.682 176.314 174.700 -0.113 0.000 1.046 72 T CA 1.263 63.300 62.100 -0.105 0.000 1.139 72 T CB -0.261 68.574 68.868 -0.055 0.000 0.871 72 T HN 0.469 nan 8.240 nan 0.000 0.454 73 E N 1.564 121.722 120.200 -0.070 0.000 2.077 73 E HA -0.069 4.281 4.350 0.000 0.000 0.193 73 E C 2.238 178.810 176.600 -0.047 0.000 0.989 73 E CA 1.096 57.463 56.400 -0.054 0.000 0.800 73 E CB -0.241 29.438 29.700 -0.036 0.000 0.746 73 E HN 0.570 nan 8.360 nan 0.000 0.452 74 K N 0.544 120.923 120.400 -0.035 0.000 2.057 74 K HA -0.099 4.221 4.320 0.000 0.000 0.206 74 K C 1.727 178.328 176.600 0.002 0.000 1.050 74 K CA 0.890 57.176 56.287 -0.003 0.000 0.935 74 K CB 0.186 32.701 32.500 0.025 0.000 0.715 74 K HN -0.073 nan 8.250 nan 0.000 0.439 75 E N 0.666 120.847 120.200 -0.032 0.000 2.502 75 E HA -0.072 4.278 4.350 0.000 0.000 0.194 75 E C -0.419 176.101 176.600 -0.132 0.000 1.062 75 E CA 0.076 56.451 56.400 -0.040 0.000 0.867 75 E CB -0.558 29.097 29.700 -0.074 0.000 0.888 75 E HN 0.222 nan 8.360 nan 0.000 0.510 76 N N 1.291 119.922 118.700 -0.115 0.000 2.629 76 N HA -0.183 4.558 4.740 0.000 0.000 0.278 76 N C -1.058 174.348 175.510 -0.173 0.000 1.102 76 N CA 0.165 53.146 53.050 -0.114 0.000 0.759 76 N CB -0.672 37.774 38.487 -0.069 0.000 0.911 76 N HN 0.031 nan 8.380 nan 0.000 0.553 77 I N 1.742 122.175 120.570 -0.229 0.000 2.312 77 I HA 0.126 4.296 4.170 0.000 0.000 0.291 77 I C 1.924 177.963 176.117 -0.129 0.000 1.031 77 I CA -0.052 61.089 61.300 -0.265 0.000 1.293 77 I CB 0.302 38.064 38.000 -0.397 0.000 1.403 77 I HN 0.582 nan 8.210 nan 0.000 0.484 78 T N 1.835 116.333 114.554 -0.093 0.000 2.990 78 T HA 0.060 4.410 4.350 0.000 0.000 0.237 78 T C 0.923 175.620 174.700 -0.005 0.000 1.009 78 T CA 0.202 62.279 62.100 -0.039 0.000 1.195 78 T CB -0.004 68.846 68.868 -0.031 0.000 0.885 78 T HN 0.541 nan 8.240 nan 0.000 0.424 79 S N 0.594 116.290 115.700 -0.008 0.000 2.651 79 S HA 0.722 5.192 4.470 0.000 0.000 0.291 79 S C -0.697 173.911 174.600 0.014 0.000 1.141 79 S CA -0.910 57.304 58.200 0.023 0.000 1.027 79 S CB 1.244 64.459 63.200 0.025 0.000 1.043 79 S HN 0.308 nan 8.310 nan 0.000 0.530 80 M N 2.920 122.542 119.600 0.036 0.000 2.190 80 M HA 0.590 5.070 4.480 0.000 0.000 0.312 80 M C -2.635 173.659 176.300 -0.010 0.000 0.990 80 M CA -2.022 53.270 55.300 -0.014 0.000 0.927 80 M CB 2.082 34.661 32.600 -0.035 0.000 1.571 80 M HN 0.613 nan 8.290 nan 0.000 0.427 81 P HA 0.589 nan 4.420 nan 0.000 0.283 81 P C -1.236 176.004 177.300 -0.101 0.000 1.278 81 P CA -0.490 62.539 63.100 -0.118 0.000 0.834 81 P CB 1.214 32.790 31.700 -0.208 0.000 1.150 82 T N 0.565 115.013 114.554 -0.178 0.000 2.861 82 T HA 0.577 4.928 4.350 0.000 0.000 0.287 82 T C -0.904 173.691 174.700 -0.174 0.000 1.003 82 T CA -0.015 62.042 62.100 -0.072 0.000 0.977 82 T CB 0.353 69.174 68.868 -0.078 0.000 0.996 82 T HN 0.114 nan 8.240 nan 0.000 0.448 83 F N 2.213 122.251 119.950 0.147 0.000 2.444 83 F HA 0.566 5.093 4.527 0.000 0.000 0.342 83 F C 0.639 176.530 175.800 0.152 0.000 1.121 83 F CA -0.873 57.221 58.000 0.158 0.000 0.997 83 F CB 1.593 40.648 39.000 0.093 0.000 1.130 83 F HN 0.107 nan 8.300 nan 0.000 0.454 84 K N 2.525 123.138 120.400 0.355 0.000 2.316 84 K HA 0.697 5.017 4.320 0.000 0.000 0.251 84 K C -1.259 175.377 176.600 0.061 0.000 0.934 84 K CA -1.020 55.362 56.287 0.159 0.000 0.802 84 K CB 2.827 35.450 32.500 0.205 0.000 1.171 84 K HN 0.498 nan 8.250 nan 0.000 0.426 85 V N 0.639 120.444 119.914 -0.183 0.000 2.547 85 V HA 0.576 4.696 4.120 0.000 0.000 0.299 85 V C -1.488 174.329 176.094 -0.463 0.000 1.040 85 V CA -0.508 61.634 62.300 -0.263 0.000 0.913 85 V CB 0.804 32.343 31.823 -0.473 0.000 0.992 85 V HN 0.591 nan 8.190 nan 0.000 0.449 86 Y N 2.944 123.131 120.300 -0.189 0.000 2.364 86 Y HA 0.646 5.196 4.550 0.000 0.000 0.340 86 Y C 0.278 176.069 175.900 -0.181 0.000 0.975 86 Y CA -0.704 57.305 58.100 -0.151 0.000 1.089 86 Y CB 2.123 40.513 38.460 -0.115 0.000 1.192 86 Y HN 0.611 nan 8.280 nan 0.000 0.454 87 K N 2.845 123.224 120.400 -0.035 0.000 2.450 87 K HA 0.285 4.606 4.320 0.000 0.000 0.257 87 K C -0.698 175.909 176.600 0.011 0.000 0.953 87 K CA -0.496 55.769 56.287 -0.036 0.000 0.844 87 K CB 0.494 32.958 32.500 -0.061 0.000 1.103 87 K HN 0.907 nan 8.250 nan 0.000 0.429 88 N N 2.441 121.149 118.700 0.013 0.000 2.725 88 N HA -0.253 4.487 4.740 0.000 0.000 0.251 88 N C 0.454 175.976 175.510 0.020 0.000 1.031 88 N CA 0.637 53.695 53.050 0.012 0.000 0.720 88 N CB -0.920 37.575 38.487 0.013 0.000 0.930 88 N HN 1.071 nan 8.380 nan 0.000 0.543 89 G N -2.294 106.522 108.800 0.027 0.000 2.179 89 G HA2 -0.315 3.645 3.960 0.000 0.000 0.260 89 G HA3 -0.315 3.645 3.960 0.000 0.000 0.260 89 G C 0.025 174.991 174.900 0.110 0.000 0.977 89 G CA 0.414 45.528 45.100 0.023 0.000 0.641 89 G HN 0.536 nan 8.290 nan 0.000 0.533 90 S N -0.545 115.241 115.700 0.144 0.000 2.532 90 S HA 0.681 5.152 4.470 0.000 0.000 0.301 90 S C 0.247 174.910 174.600 0.106 0.000 1.083 90 S CA 0.280 58.571 58.200 0.152 0.000 1.025 90 S CB 1.818 65.055 63.200 0.061 0.000 1.056 90 S HN 0.917 nan 8.310 nan 0.000 0.494 91 S N 1.714 117.416 115.700 0.002 0.000 2.515 91 S HA 0.169 4.639 4.470 0.000 0.000 0.285 91 S C 0.597 175.063 174.600 -0.225 0.000 1.265 91 S CA -0.326 57.649 58.200 -0.374 0.000 1.079 91 S CB -0.025 63.040 63.200 -0.225 0.000 0.877 91 S HN 0.513 nan 8.310 nan 0.000 0.493 92 V N 4.064 123.807 119.914 -0.285 0.000 2.996 92 V HA 0.334 4.454 4.120 0.000 0.000 0.235 92 V C 0.540 176.584 176.094 -0.085 0.000 1.205 92 V CA 0.459 62.668 62.300 -0.152 0.000 1.225 92 V CB 0.343 32.063 31.823 -0.171 0.000 0.995 92 V HN 0.790 nan 8.190 nan 0.000 0.484 93 D N -0.560 119.763 120.400 -0.127 0.000 2.645 93 D HA 0.474 5.114 4.640 0.000 0.000 0.228 93 D C -1.243 175.037 176.300 -0.033 0.000 1.148 93 D CA 0.157 54.154 54.000 -0.005 0.000 0.860 93 D CB 2.788 43.688 40.800 0.166 0.000 1.548 93 D HN 0.214 nan 8.370 nan 0.000 0.460 94 T N 1.481 116.046 114.554 0.017 0.000 3.011 94 T HA 0.500 4.850 4.350 0.000 0.000 0.303 94 T C -1.630 173.117 174.700 0.077 0.000 0.997 94 T CA -0.706 61.417 62.100 0.038 0.000 1.007 94 T CB 0.809 69.673 68.868 -0.007 0.000 1.017 94 T HN 0.222 nan 8.240 nan 0.000 0.443 95 L N 5.416 126.724 121.223 0.141 0.000 2.313 95 L HA 0.808 5.148 4.340 0.000 0.000 0.283 95 L C -1.650 175.335 176.870 0.192 0.000 1.013 95 L CA -0.671 54.261 54.840 0.154 0.000 0.816 95 L CB 1.240 43.392 42.059 0.155 0.000 1.236 95 L HN 0.640 nan 8.230 nan 0.000 0.419 96 L N 5.317 126.616 121.223 0.127 0.000 2.307 96 L HA 0.932 5.272 4.340 0.000 0.000 0.282 96 L C 0.595 177.540 176.870 0.124 0.000 1.051 96 L CA 0.560 55.466 54.840 0.109 0.000 0.804 96 L CB 1.159 43.253 42.059 0.058 0.000 1.197 96 L HN 0.903 nan 8.230 nan 0.000 0.431 97 G N 2.516 111.397 108.800 0.135 0.000 2.712 97 G HA2 0.224 4.185 3.960 0.000 0.000 0.683 97 G HA3 0.224 4.185 3.960 0.000 0.000 0.683 97 G C -0.606 174.408 174.900 0.191 0.000 1.320 97 G CA -0.416 44.758 45.100 0.124 0.000 0.847 97 G HN 1.026 nan 8.290 nan 0.000 0.553 98 A N 0.645 123.548 122.820 0.140 0.000 3.232 98 A HA 0.617 4.937 4.320 0.000 0.000 0.312 98 A C 0.393 178.010 177.584 0.055 0.000 1.185 98 A CA -0.091 52.039 52.037 0.154 0.000 1.011 98 A CB -0.193 18.888 19.000 0.135 0.000 1.096 98 A HN 0.751 nan 8.150 nan 0.000 0.543 99 N N 0.570 119.279 118.700 0.016 0.000 2.419 99 N HA 0.104 4.844 4.740 0.000 0.000 0.277 99 N C -0.361 175.062 175.510 -0.144 0.000 1.006 99 N CA -0.312 52.705 53.050 -0.055 0.000 0.923 99 N CB 1.324 39.788 38.487 -0.038 0.000 1.140 99 N HN 0.316 nan 8.380 nan 0.000 0.488 100 D N 1.134 121.376 120.400 -0.264 0.000 2.092 100 D HA -0.157 4.483 4.640 0.000 0.000 0.193 100 D C 1.696 177.716 176.300 -0.467 0.000 0.994 100 D CA 1.409 55.042 54.000 -0.611 0.000 0.828 100 D CB 0.011 40.349 40.800 -0.770 0.000 0.963 100 D HN 0.491 nan 8.370 nan 0.000 0.450 101 S N -0.680 114.863 115.700 -0.261 0.000 2.368 101 S HA -0.132 4.338 4.470 0.000 0.000 0.225 101 S C 1.997 176.564 174.600 -0.055 0.000 1.030 101 S CA 1.473 59.603 58.200 -0.117 0.000 0.999 101 S CB -0.310 62.844 63.200 -0.077 0.000 0.844 101 S HN 0.272 nan 8.310 nan 0.000 0.459 102 A N 1.204 123.985 122.820 -0.064 0.000 1.902 102 A HA -0.020 4.300 4.320 0.000 0.000 0.217 102 A C 2.139 179.703 177.584 -0.034 0.000 1.181 102 A CA 1.678 53.694 52.037 -0.035 0.000 0.623 102 A CB -0.821 18.164 19.000 -0.026 0.000 0.818 102 A HN 0.575 nan 8.150 nan 0.000 0.443 103 L N -0.200 120.989 121.223 -0.057 0.000 2.056 103 L HA -0.064 4.276 4.340 0.000 0.000 0.207 103 L C 2.240 179.142 176.870 0.054 0.000 1.078 103 L CA 2.510 57.306 54.840 -0.073 0.000 0.749 103 L CB -0.548 41.423 42.059 -0.147 0.000 0.901 103 L HN 0.415 nan 8.230 nan 0.000 0.433 104 K N -0.918 119.597 120.400 0.191 0.000 2.063 104 K HA -0.246 4.074 4.320 0.000 0.000 0.208 104 K C 2.168 178.776 176.600 0.014 0.000 1.048 104 K CA 1.945 58.343 56.287 0.186 0.000 0.928 104 K CB -0.103 32.585 32.500 0.313 0.000 0.713 104 K HN 0.515 nan 8.250 nan 0.000 0.442 105 Q N 0.266 120.071 119.800 0.009 0.000 2.079 105 Q HA -0.162 4.178 4.340 0.000 0.000 0.200 105 Q C 2.169 178.140 176.000 -0.049 0.000 0.974 105 Q CA 1.256 57.044 55.803 -0.024 0.000 0.840 105 Q CB -0.062 28.666 28.738 -0.016 0.000 0.898 105 Q HN 0.256 nan 8.270 nan 0.000 0.430 106 L N 1.083 122.292 121.223 -0.024 0.000 1.989 106 L HA -0.185 4.155 4.340 0.000 0.000 0.211 106 L C 2.165 179.053 176.870 0.029 0.000 1.071 106 L CA 1.647 56.499 54.840 0.019 0.000 0.749 106 L CB -0.463 41.621 42.059 0.042 0.000 0.890 106 L HN 0.368 nan 8.230 nan 0.000 0.431 107 I N -2.689 117.843 120.570 -0.063 0.000 2.439 107 I HA -0.181 3.989 4.170 0.000 0.000 0.251 107 I C 2.091 178.059 176.117 -0.248 0.000 1.139 107 I CA 1.406 62.619 61.300 -0.145 0.000 1.438 107 I CB -0.479 37.375 38.000 -0.242 0.000 1.085 107 I HN 0.383 nan 8.210 nan 0.000 0.427 108 E N 1.525 121.556 120.200 -0.282 0.000 2.150 108 E HA -0.260 4.091 4.350 0.000 0.000 0.193 108 E C 2.116 178.631 176.600 -0.142 0.000 0.985 108 E CA 1.113 57.388 56.400 -0.208 0.000 0.814 108 E CB -0.007 29.628 29.700 -0.108 0.000 0.752 108 E HN 0.501 nan 8.360 nan 0.000 0.466 109 K N -0.129 120.150 120.400 -0.203 0.000 2.160 109 K HA -0.210 4.110 4.320 0.000 0.000 0.206 109 K C 1.099 177.372 176.600 -0.545 0.000 1.047 109 K CA 1.562 57.607 56.287 -0.404 0.000 0.930 109 K CB -0.015 32.139 32.500 -0.577 0.000 0.720 109 K HN 0.179 nan 8.250 nan 0.000 0.450 110 Y N -1.291 118.977 120.300 -0.054 0.000 2.462 110 Y HA 0.403 4.953 4.550 0.000 0.000 0.253 110 Y C 0.619 176.515 175.900 -0.007 0.000 1.095 110 Y CA -0.072 58.009 58.100 -0.032 0.000 1.283 110 Y CB 0.898 39.333 38.460 -0.042 0.000 1.138 110 Y HN 0.095 nan 8.280 nan 0.000 0.522 111 A N 0.000 122.877 122.820 0.095 0.000 2.254 111 A HA 0.000 4.320 4.320 0.000 0.000 0.244 111 A CA 0.000 52.124 52.037 0.144 0.000 0.836 111 A CB 0.000 19.133 19.000 0.221 0.000 0.831 111 A HN 0.000 nan 8.150 nan 0.000 0.486