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 3pes_1_B DATA FIRST_RESID 2 DATA SEQUENCE LAEFEDRVAG IPCLIVVTYW EPYVPAKVSG PPEYCYPAEG GCGEWEVRDR DATA SEQUENCE RGRPAPWLER KLTEAERERI DQAVFDRXEG R 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 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.902 176.870 0.053 0.000 1.165 2 L CA 0.000 54.887 54.840 0.078 0.000 0.813 2 L CB 0.000 42.121 42.059 0.103 0.000 0.961 3 A N 0.341 123.198 122.820 0.062 0.000 2.604 3 A HA 0.829 5.147 4.320 -0.004 0.000 0.295 3 A C -1.299 176.336 177.584 0.085 0.000 1.067 3 A CA 0.440 52.514 52.037 0.062 0.000 0.683 3 A CB 1.610 20.635 19.000 0.041 0.000 1.281 3 A HN 0.112 nan 8.150 nan 0.000 0.407 4 E N 0.003 120.258 120.200 0.092 0.000 2.340 4 E HA 0.825 5.173 4.350 -0.004 0.000 0.273 4 E C -1.095 175.595 176.600 0.150 0.000 0.891 4 E CA -0.264 56.162 56.400 0.043 0.000 0.757 4 E CB 1.539 31.236 29.700 -0.005 0.000 1.231 4 E HN 1.906 nan 8.360 nan 0.000 0.439 5 F N -2.327 117.588 119.950 -0.058 0.000 2.631 5 F HA 0.834 5.358 4.527 -0.004 0.000 0.308 5 F C 0.068 175.830 175.800 -0.064 0.000 1.097 5 F CA -0.947 57.012 58.000 -0.068 0.000 0.952 5 F CB 1.049 39.991 39.000 -0.096 0.000 1.307 5 F HN 0.626 nan 8.300 nan 0.000 0.450 6 E N 1.511 121.772 120.200 0.102 0.000 2.344 6 E HA 0.476 4.824 4.350 -0.004 0.000 0.270 6 E C -1.351 175.290 176.600 0.068 0.000 1.021 6 E CA 0.058 56.468 56.400 0.017 0.000 0.887 6 E CB 0.782 30.502 29.700 0.034 0.000 0.997 6 E HN 0.795 nan 8.360 nan 0.000 0.429 7 D N 0.327 120.701 120.400 -0.044 0.000 3.158 7 D HA 0.532 5.170 4.640 -0.004 0.000 0.314 7 D C -0.701 175.572 176.300 -0.044 0.000 1.308 7 D CA -0.427 53.564 54.000 -0.014 0.000 1.001 7 D CB 1.390 42.167 40.800 -0.038 0.000 1.389 7 D HN 0.400 nan 8.370 nan 0.000 0.595 8 R N -0.204 120.269 120.500 -0.046 0.000 2.771 8 R HA 0.622 4.960 4.340 -0.004 0.000 0.274 8 R C -1.268 175.001 176.300 -0.052 0.000 0.987 8 R CA -0.860 55.216 56.100 -0.040 0.000 0.908 8 R CB 2.509 32.801 30.300 -0.014 0.000 1.213 8 R HN 0.078 nan 8.270 nan 0.000 0.468 9 V N 1.981 121.864 119.914 -0.051 0.000 2.407 9 V HA 0.363 4.481 4.120 -0.004 0.000 0.291 9 V C 0.294 176.378 176.094 -0.017 0.000 1.018 9 V CA -0.229 62.047 62.300 -0.040 0.000 0.842 9 V CB 1.319 33.100 31.823 -0.069 0.000 0.996 9 V HN 1.063 nan 8.190 nan 0.000 0.426 10 A N 4.262 127.082 122.820 0.000 0.000 2.665 10 A HA -0.003 4.315 4.320 -0.004 0.000 0.301 10 A C 1.773 179.368 177.584 0.018 0.000 1.509 10 A CA 1.513 53.558 52.037 0.013 0.000 0.789 10 A CB -1.493 17.520 19.000 0.021 0.000 1.024 10 A HN 2.601 nan 8.150 nan 0.000 0.460 11 G N -2.614 106.193 108.800 0.012 0.000 2.195 11 G HA2 -0.227 3.730 3.960 -0.004 0.000 0.246 11 G HA3 -0.227 3.730 3.960 -0.004 0.000 0.246 11 G C 0.130 175.046 174.900 0.026 0.000 0.984 11 G CA 0.282 45.393 45.100 0.018 0.000 0.633 11 G HN 1.427 nan 8.290 nan 0.000 0.525 12 I N 2.543 123.129 120.570 0.027 0.000 2.331 12 I HA 0.338 4.505 4.170 -0.004 0.000 0.292 12 I C -2.030 174.099 176.117 0.020 0.000 0.998 12 I CA -2.435 58.894 61.300 0.049 0.000 1.267 12 I CB 1.609 39.660 38.000 0.085 0.000 1.386 12 I HN -0.163 nan 8.210 nan 0.000 0.476 13 P HA 0.030 nan 4.420 nan 0.000 0.265 13 P C -0.753 176.545 177.300 -0.002 0.000 1.193 13 P CA -0.189 62.921 63.100 0.016 0.000 0.765 13 P CB 0.424 32.146 31.700 0.036 0.000 0.823 14 C N 1.761 121.036 119.300 -0.042 0.000 3.336 14 C HA 0.657 5.114 4.460 -0.004 0.000 0.339 14 C C -1.341 173.588 174.990 -0.103 0.000 1.468 14 C CA -1.072 57.901 59.018 -0.075 0.000 1.287 14 C CB 0.347 28.009 27.740 -0.130 0.000 1.682 14 C HN 0.383 nan 8.230 nan 0.000 0.451 15 L N 1.929 123.079 121.223 -0.122 0.000 2.317 15 L HA 0.601 4.939 4.340 -0.004 0.000 0.281 15 L C -0.678 176.035 176.870 -0.263 0.000 1.024 15 L CA -0.627 54.106 54.840 -0.179 0.000 0.810 15 L CB 1.488 43.482 42.059 -0.107 0.000 1.240 15 L HN 0.552 nan 8.230 nan 0.000 0.427 16 I N 4.175 124.433 120.570 -0.519 0.000 2.336 16 I HA 0.312 4.479 4.170 -0.004 0.000 0.292 16 I C -0.026 175.837 176.117 -0.423 0.000 0.991 16 I CA -0.496 60.461 61.300 -0.570 0.000 1.227 16 I CB 1.660 38.959 38.000 -1.168 0.000 1.366 16 I HN 0.147 nan 8.210 nan 0.000 0.466 17 V N 7.305 127.151 119.914 -0.114 0.000 2.417 17 V HA 0.353 4.471 4.120 -0.004 0.000 0.291 17 V C 0.094 176.258 176.094 0.117 0.000 1.024 17 V CA -0.754 61.541 62.300 -0.008 0.000 0.861 17 V CB 2.267 34.101 31.823 0.018 0.000 0.985 17 V HN 0.410 nan 8.190 nan 0.000 0.436 18 V N 4.860 124.856 119.914 0.137 0.000 2.406 18 V HA 0.254 4.372 4.120 -0.004 0.000 0.272 18 V C 1.243 177.455 176.094 0.198 0.000 1.043 18 V CA 0.372 62.804 62.300 0.221 0.000 0.915 18 V CB 1.184 33.116 31.823 0.181 0.000 0.988 18 V HN 1.069 nan 8.190 nan 0.000 0.466 19 T N 0.944 115.638 114.554 0.234 0.000 3.014 19 T HA 0.170 4.518 4.350 -0.004 0.000 0.250 19 T C -0.009 174.865 174.700 0.290 0.000 1.060 19 T CA 0.231 62.455 62.100 0.205 0.000 1.040 19 T CB 0.071 69.033 68.868 0.156 0.000 0.971 19 T HN 0.539 nan 8.240 nan 0.000 0.497 20 Y N 0.021 120.437 120.300 0.193 0.000 2.482 20 Y HA 0.513 5.061 4.550 -0.004 0.000 0.334 20 Y C -2.442 173.659 175.900 0.334 0.000 1.091 20 Y CA -2.559 55.655 58.100 0.190 0.000 1.027 20 Y CB 1.465 39.992 38.460 0.111 0.000 1.306 20 Y HN 0.290 nan 8.280 nan 0.000 0.446 21 W N 7.205 128.183 121.300 -0.537 0.000 2.830 21 W HA 0.427 5.086 4.660 -0.002 0.000 0.335 21 W C -1.490 174.663 176.519 -0.610 0.000 1.043 21 W CA -0.660 56.362 57.345 -0.539 0.000 1.239 21 W CB 2.145 31.486 29.460 -0.199 0.000 1.378 21 W HN 0.743 nan 8.180 nan 0.000 0.456 22 E N 7.082 126.476 120.200 -1.343 0.000 2.081 22 E HA 0.364 4.711 4.350 -0.004 0.000 0.281 22 E C -2.309 173.791 176.600 -0.834 0.000 0.986 22 E CA -2.390 53.527 56.400 -0.804 0.000 0.796 22 E CB 1.207 30.588 29.700 -0.532 0.000 1.085 22 E HN -0.051 nan 8.360 nan 0.000 0.398 23 P HA -0.076 nan 4.420 nan 0.000 0.266 23 P C -1.046 176.234 177.300 -0.034 0.000 1.195 23 P CA 0.061 63.123 63.100 -0.064 0.000 0.768 23 P CB 0.137 31.869 31.700 0.053 0.000 0.838 24 Y N 3.784 124.072 120.300 -0.021 0.000 2.632 24 Y HA 0.183 4.731 4.550 -0.003 0.000 0.329 24 Y C -0.260 175.670 175.900 0.051 0.000 1.174 24 Y CA 0.448 58.573 58.100 0.043 0.000 1.469 24 Y CB 0.224 38.777 38.460 0.155 0.000 1.242 24 Y HN 0.057 nan 8.280 nan 0.000 0.540 25 V N 9.390 129.021 119.914 -0.472 0.000 2.378 25 V HA 0.332 4.450 4.120 -0.004 0.000 0.288 25 V C -2.211 173.574 176.094 -0.515 0.000 1.016 25 V CA -2.200 59.909 62.300 -0.318 0.000 0.840 25 V CB 1.393 33.123 31.823 -0.156 0.000 0.994 25 V HN 0.714 nan 8.190 nan 0.000 0.431 26 P HA 0.223 nan 4.420 nan 0.000 0.269 26 P C -0.110 177.151 177.300 -0.064 0.000 1.209 26 P CA 0.097 63.112 63.100 -0.143 0.000 0.776 26 P CB 0.582 32.319 31.700 0.061 0.000 0.876 27 A N 2.297 125.088 122.820 -0.050 0.000 2.466 27 A HA 0.241 4.559 4.320 -0.004 0.000 0.238 27 A C 0.339 177.783 177.584 -0.234 0.000 1.074 27 A CA 0.258 52.245 52.037 -0.083 0.000 0.774 27 A CB -0.230 18.745 19.000 -0.042 0.000 1.015 27 A HN 0.415 nan 8.150 nan 0.000 0.498 28 K N 1.073 121.096 120.400 -0.628 0.000 2.253 28 K HA 0.429 4.746 4.320 -0.004 0.000 0.277 28 K C 0.246 176.639 176.600 -0.345 0.000 1.053 28 K CA 0.342 56.261 56.287 -0.614 0.000 0.892 28 K CB 0.952 32.762 32.500 -1.151 0.000 1.102 28 K HN 0.744 nan 8.250 nan 0.000 0.469 29 V N 0.380 120.185 119.914 -0.181 0.000 3.473 29 V HA 0.231 4.348 4.120 -0.004 0.000 0.253 29 V C 0.347 176.404 176.094 -0.061 0.000 1.340 29 V CA 0.357 62.599 62.300 -0.097 0.000 1.103 29 V CB -0.140 31.650 31.823 -0.056 0.000 0.881 29 V HN 0.592 nan 8.190 nan 0.000 0.451 30 S N 1.026 116.689 115.700 -0.061 0.000 2.584 30 S HA 0.703 5.171 4.470 -0.004 0.000 0.273 30 S C 0.596 175.182 174.600 -0.024 0.000 1.311 30 S CA 0.447 58.625 58.200 -0.036 0.000 1.034 30 S CB 0.627 63.807 63.200 -0.034 0.000 0.939 30 S HN 2.222 nan 8.310 nan 0.000 0.513 31 G N 1.911 110.708 108.800 -0.004 0.000 2.698 31 G HA2 -0.045 3.913 3.960 -0.004 0.000 0.225 31 G HA3 -0.045 3.913 3.960 -0.004 0.000 0.225 31 G C -3.122 171.815 174.900 0.062 0.000 1.345 31 G CA -0.767 44.346 45.100 0.022 0.000 0.871 31 G HN 0.827 nan 8.290 nan 0.000 0.540 32 P HA 0.243 nan 4.420 nan 0.000 0.269 32 P C -1.463 175.900 177.300 0.104 0.000 1.209 32 P CA -0.840 62.336 63.100 0.127 0.000 0.776 32 P CB 0.507 32.329 31.700 0.203 0.000 0.876 33 P HA -0.163 nan 4.420 nan 0.000 0.219 33 P C 0.815 178.109 177.300 -0.010 0.000 1.146 33 P CA 1.381 64.489 63.100 0.014 0.000 0.808 33 P CB 0.202 31.902 31.700 0.000 0.000 0.779 34 E N -1.075 119.083 120.200 -0.071 0.000 2.265 34 E HA -0.160 4.187 4.350 -0.004 0.000 0.196 34 E C 1.222 177.657 176.600 -0.274 0.000 0.996 34 E CA 1.165 57.435 56.400 -0.216 0.000 0.832 34 E CB -0.746 28.734 29.700 -0.368 0.000 0.756 34 E HN 0.467 nan 8.360 nan 0.000 0.491 35 Y N -1.380 118.939 120.300 0.030 0.000 2.444 35 Y HA 0.207 4.756 4.550 -0.002 0.000 0.249 35 Y C 0.639 176.567 175.900 0.047 0.000 1.134 35 Y CA -0.769 57.364 58.100 0.055 0.000 1.261 35 Y CB 0.191 38.672 38.460 0.036 0.000 1.143 35 Y HN -0.066 nan 8.280 nan 0.000 0.523 36 C N 1.327 120.690 119.300 0.106 0.000 2.656 36 C HA 0.394 4.852 4.460 -0.004 0.000 0.391 36 C C -0.291 174.727 174.990 0.047 0.000 1.300 36 C CA -0.212 58.783 59.018 -0.038 0.000 2.302 36 C CB -0.961 26.755 27.740 -0.041 0.000 2.655 36 C HN 0.477 nan 8.230 nan 0.000 0.656 37 Y N -0.362 119.953 120.300 0.025 0.000 2.604 37 Y HA 0.631 5.179 4.550 -0.004 0.000 0.331 37 Y C -3.040 172.859 175.900 -0.002 0.000 1.158 37 Y CA -2.859 55.246 58.100 0.008 0.000 1.056 37 Y CB -0.154 38.309 38.460 0.006 0.000 1.330 37 Y HN 0.442 nan 8.280 nan 0.000 0.457 38 P HA 0.363 nan 4.420 nan 0.000 0.274 38 P C -0.281 177.094 177.300 0.125 0.000 1.246 38 P CA -0.084 63.081 63.100 0.110 0.000 0.795 38 P CB 0.941 32.687 31.700 0.077 0.000 1.006 39 A N 1.411 124.253 122.820 0.037 0.000 2.466 39 A HA 0.172 4.490 4.320 -0.004 0.000 0.238 39 A C 0.283 177.820 177.584 -0.078 0.000 1.074 39 A CA 0.159 52.148 52.037 -0.080 0.000 0.774 39 A CB -0.349 18.597 19.000 -0.091 0.000 1.015 39 A HN 0.580 nan 8.150 nan 0.000 0.498 40 E N -0.274 119.813 120.200 -0.188 0.000 2.336 40 E HA 0.565 4.913 4.350 -0.004 0.000 0.267 40 E C 0.467 176.981 176.600 -0.143 0.000 0.906 40 E CA -0.332 55.996 56.400 -0.121 0.000 0.781 40 E CB 1.783 31.424 29.700 -0.098 0.000 1.261 40 E HN 1.483 nan 8.360 nan 0.000 0.436 41 G N 0.649 109.403 108.800 -0.076 0.000 2.569 41 G HA2 -0.098 3.860 3.960 -0.004 0.000 0.259 41 G HA3 -0.098 3.860 3.960 -0.004 0.000 0.259 41 G C 0.670 175.582 174.900 0.020 0.000 1.263 41 G CA 0.086 45.115 45.100 -0.117 0.000 0.928 41 G HN 1.488 nan 8.290 nan 0.000 0.572 42 G N -2.645 106.106 108.800 -0.081 0.000 2.212 42 G HA2 0.222 4.180 3.960 -0.004 0.000 0.255 42 G HA3 0.222 4.180 3.960 -0.004 0.000 0.255 42 G C 1.075 175.926 174.900 -0.081 0.000 1.062 42 G CA 1.216 46.440 45.100 0.208 0.000 0.815 42 G HN 2.888 nan 8.290 nan 0.000 0.497 43 C N -2.984 115.788 119.300 -0.879 0.000 3.295 43 C HA 1.089 5.546 4.460 -0.004 0.000 0.341 43 C C 0.822 175.313 174.990 -0.831 0.000 1.418 43 C CA 0.002 58.696 59.018 -0.541 0.000 1.240 43 C CB 1.711 29.390 27.740 -0.101 0.000 1.562 43 C HN 2.232 nan 8.230 nan 0.000 0.457 44 G N 0.276 109.006 108.800 -0.116 0.000 2.435 44 G HA2 0.566 4.523 3.960 -0.004 0.000 0.228 44 G HA3 0.566 4.523 3.960 -0.004 0.000 0.228 44 G C -2.116 172.985 174.900 0.335 0.000 1.198 44 G CA 0.115 45.225 45.100 0.017 0.000 0.948 44 G HN 1.119 nan 8.290 nan 0.000 0.487 45 E N -0.079 120.363 120.200 0.403 0.000 2.292 45 E HA 0.665 5.012 4.350 -0.004 0.000 0.272 45 E C -1.059 175.731 176.600 0.316 0.000 0.881 45 E CA -0.896 55.658 56.400 0.256 0.000 0.754 45 E CB 1.367 31.203 29.700 0.226 0.000 1.201 45 E HN 0.763 nan 8.360 nan 0.000 0.425 46 W N 2.173 123.561 121.300 0.145 0.000 3.062 46 W HA 0.756 5.414 4.660 -0.003 0.000 0.336 46 W C -1.082 175.457 176.519 0.034 0.000 1.224 46 W CA -0.817 56.580 57.345 0.087 0.000 1.159 46 W CB 0.813 30.325 29.460 0.086 0.000 1.454 46 W HN 0.469 nan 8.180 nan 0.000 0.569 47 E N 0.916 121.311 120.200 0.325 0.000 2.340 47 E HA 0.384 4.732 4.350 -0.004 0.000 0.273 47 E C -1.364 175.376 176.600 0.233 0.000 0.891 47 E CA -1.136 55.355 56.400 0.151 0.000 0.757 47 E CB 3.622 33.346 29.700 0.041 0.000 1.231 47 E HN 0.263 nan 8.360 nan 0.000 0.439 48 V N 3.052 123.058 119.914 0.154 0.000 2.530 48 V HA 0.373 4.491 4.120 -0.004 0.000 0.282 48 V C -0.694 175.374 176.094 -0.042 0.000 1.048 48 V CA 0.111 62.437 62.300 0.044 0.000 0.997 48 V CB 0.398 32.226 31.823 0.007 0.000 0.987 48 V HN 0.555 nan 8.190 nan 0.000 0.477 49 R N 3.797 124.258 120.500 -0.065 0.000 2.867 49 R HA 0.445 4.783 4.340 -0.004 0.000 0.268 49 R C -0.976 175.294 176.300 -0.050 0.000 1.014 49 R CA -0.747 55.324 56.100 -0.048 0.000 0.946 49 R CB 1.506 31.792 30.300 -0.024 0.000 1.208 49 R HN 0.922 nan 8.270 nan 0.000 0.477 50 D N -0.231 120.175 120.400 0.010 0.000 2.414 50 D HA 0.006 4.644 4.640 -0.004 0.000 0.251 50 D C 0.915 177.233 176.300 0.030 0.000 1.252 50 D CA -0.396 53.638 54.000 0.057 0.000 0.999 50 D CB 0.573 41.463 40.800 0.151 0.000 1.093 50 D HN 0.553 nan 8.370 nan 0.000 0.515 51 R N -0.396 120.130 120.500 0.043 0.000 2.237 51 R HA -0.014 4.324 4.340 -0.004 0.000 0.219 51 R C 1.456 177.769 176.300 0.022 0.000 1.080 51 R CA 0.746 56.860 56.100 0.023 0.000 0.995 51 R CB -0.318 30.000 30.300 0.030 0.000 0.875 51 R HN 0.291 nan 8.270 nan 0.000 0.462 52 R N 0.182 120.701 120.500 0.031 0.000 2.317 52 R HA 0.121 4.459 4.340 -0.004 0.000 0.208 52 R C 0.647 176.961 176.300 0.023 0.000 0.914 52 R CA 0.521 56.638 56.100 0.027 0.000 1.060 52 R CB 0.594 30.914 30.300 0.032 0.000 1.015 52 R HN 0.576 nan 8.270 nan 0.000 0.498 53 G N 1.414 110.225 108.800 0.018 0.000 2.159 53 G HA2 -0.324 3.633 3.960 -0.004 0.000 0.256 53 G HA3 -0.324 3.633 3.960 -0.004 0.000 0.256 53 G C 0.033 174.946 174.900 0.021 0.000 0.977 53 G CA -0.094 45.013 45.100 0.013 0.000 0.652 53 G HN 0.266 nan 8.290 nan 0.000 0.531 54 R N 0.625 121.146 120.500 0.034 0.000 2.560 54 R HA 0.443 4.781 4.340 -0.004 0.000 0.270 54 R C -2.326 174.000 176.300 0.044 0.000 1.074 54 R CA -1.709 54.416 56.100 0.043 0.000 1.140 54 R CB 0.290 30.625 30.300 0.058 0.000 1.073 54 R HN 0.079 nan 8.270 nan 0.000 0.527 55 P HA -0.036 nan 4.420 nan 0.000 0.267 55 P C -1.049 176.285 177.300 0.056 0.000 1.200 55 P CA 0.381 63.501 63.100 0.034 0.000 0.772 55 P CB 0.660 32.382 31.700 0.038 0.000 0.855 56 A N 4.502 127.309 122.820 -0.022 0.000 3.258 56 A HA 0.400 4.717 4.320 -0.004 0.000 0.318 56 A C -1.766 175.670 177.584 -0.247 0.000 0.990 56 A CA -1.048 50.905 52.037 -0.140 0.000 0.885 56 A CB 0.247 19.042 19.000 -0.342 0.000 1.090 56 A HN 0.294 nan 8.150 nan 0.000 0.479 57 P HA -0.174 nan 4.420 nan 0.000 0.218 57 P C 1.601 178.905 177.300 0.007 0.000 1.148 57 P CA 1.210 64.312 63.100 0.004 0.000 0.822 57 P CB -0.225 31.526 31.700 0.084 0.000 0.784 58 W N -0.204 121.103 121.300 0.011 0.000 2.425 58 W HA -0.012 4.646 4.660 -0.003 0.000 0.277 58 W C 1.422 177.951 176.519 0.017 0.000 1.231 58 W CA 0.375 57.728 57.345 0.012 0.000 1.248 58 W CB -1.720 27.745 29.460 0.010 0.000 1.117 58 W HN -0.080 nan 8.180 nan 0.000 0.568 59 L N 0.546 121.250 121.223 -0.864 0.000 2.162 59 L HA -0.087 4.251 4.340 -0.004 0.000 0.205 59 L C 3.002 179.702 176.870 -0.285 0.000 1.086 59 L CA 1.205 55.645 54.840 -0.667 0.000 0.778 59 L CB -0.723 40.790 42.059 -0.910 0.000 0.928 59 L HN -0.107 nan 8.230 nan 0.000 0.446 60 E N 1.232 121.293 120.200 -0.231 0.000 2.097 60 E HA -0.256 4.091 4.350 -0.004 0.000 0.196 60 E C 2.141 178.706 176.600 -0.058 0.000 1.000 60 E CA 1.455 57.791 56.400 -0.108 0.000 0.804 60 E CB 0.040 29.686 29.700 -0.091 0.000 0.740 60 E HN 0.396 nan 8.360 nan 0.000 0.454 61 R N -0.015 120.462 120.500 -0.038 0.000 2.193 61 R HA -0.042 4.296 4.340 -0.004 0.000 0.229 61 R C 2.192 178.498 176.300 0.010 0.000 1.110 61 R CA 0.938 57.040 56.100 0.003 0.000 0.988 61 R CB 0.024 30.347 30.300 0.039 0.000 0.871 61 R HN 0.059 nan 8.270 nan 0.000 0.458 62 K N 0.349 120.746 120.400 -0.006 0.000 2.426 62 K HA 0.114 4.431 4.320 -0.004 0.000 0.193 62 K C 0.203 176.809 176.600 0.010 0.000 1.028 62 K CA 0.021 56.313 56.287 0.009 0.000 1.047 62 K CB 0.261 32.765 32.500 0.006 0.000 0.821 62 K HN 0.100 nan 8.250 nan 0.000 0.513 63 L N 2.527 123.755 121.223 0.009 0.000 2.499 63 L HA -0.010 4.328 4.340 -0.004 0.000 0.273 63 L C 0.834 177.728 176.870 0.040 0.000 1.195 63 L CA 0.117 54.981 54.840 0.041 0.000 0.882 63 L CB 0.371 42.469 42.059 0.064 0.000 1.133 63 L HN 0.176 nan 8.230 nan 0.000 0.483 64 T N -1.659 112.924 114.554 0.050 0.000 2.948 64 T HA 0.265 4.613 4.350 -0.004 0.000 0.285 64 T C 0.867 175.602 174.700 0.059 0.000 1.019 64 T CA -0.965 61.161 62.100 0.044 0.000 1.013 64 T CB 1.715 70.606 68.868 0.037 0.000 1.117 64 T HN 0.453 nan 8.240 nan 0.000 0.533 65 E N 0.606 120.836 120.200 0.049 0.000 2.118 65 E HA -0.131 4.217 4.350 -0.004 0.000 0.195 65 E C 2.353 178.993 176.600 0.067 0.000 0.992 65 E CA 1.566 58.001 56.400 0.058 0.000 0.804 65 E CB -0.901 28.824 29.700 0.042 0.000 0.741 65 E HN 0.813 nan 8.360 nan 0.000 0.458 66 A N 1.588 124.439 122.820 0.052 0.000 1.902 66 A HA -0.189 4.129 4.320 -0.004 0.000 0.217 66 A C 2.067 179.686 177.584 0.057 0.000 1.181 66 A CA 1.331 53.396 52.037 0.047 0.000 0.623 66 A CB -0.261 18.759 19.000 0.032 0.000 0.818 66 A HN 0.074 nan 8.150 nan 0.000 0.443 67 E N -0.085 120.154 120.200 0.065 0.000 2.106 67 E HA -0.145 4.202 4.350 -0.004 0.000 0.192 67 E C 2.241 178.918 176.600 0.128 0.000 0.984 67 E CA 0.896 57.338 56.400 0.071 0.000 0.806 67 E CB -0.299 29.440 29.700 0.065 0.000 0.750 67 E HN 0.619 nan 8.360 nan 0.000 0.458 68 R N 0.617 121.234 120.500 0.195 0.000 2.081 68 R HA -0.151 4.187 4.340 -0.004 0.000 0.235 68 R C 2.372 178.848 176.300 0.293 0.000 1.131 68 R CA 1.480 57.795 56.100 0.358 0.000 0.960 68 R CB -0.213 30.253 30.300 0.276 0.000 0.856 68 R HN 0.180 nan 8.270 nan 0.000 0.436 69 E N 0.972 121.272 120.200 0.167 0.000 2.077 69 E HA -0.210 4.137 4.350 -0.004 0.000 0.193 69 E C 2.128 178.775 176.600 0.080 0.000 0.989 69 E CA 1.130 57.604 56.400 0.123 0.000 0.800 69 E CB 0.044 29.790 29.700 0.077 0.000 0.746 69 E HN 0.150 nan 8.360 nan 0.000 0.452 70 R N 0.292 120.821 120.500 0.048 0.000 2.073 70 R HA -0.127 4.211 4.340 -0.004 0.000 0.234 70 R C 2.325 178.602 176.300 -0.039 0.000 1.134 70 R CA 1.805 57.907 56.100 0.003 0.000 0.952 70 R CB -0.313 29.985 30.300 -0.003 0.000 0.850 70 R HN 0.294 nan 8.270 nan 0.000 0.433 71 I N 1.017 121.535 120.570 -0.086 0.000 2.394 71 I HA -0.238 3.930 4.170 -0.004 0.000 0.251 71 I C 1.625 177.548 176.117 -0.323 0.000 1.136 71 I CA 1.000 62.110 61.300 -0.316 0.000 1.425 71 I CB -0.359 37.224 38.000 -0.694 0.000 1.079 71 I HN 0.180 nan 8.210 nan 0.000 0.425 72 D N 0.585 120.978 120.400 -0.012 0.000 2.116 72 D HA -0.270 4.368 4.640 -0.004 0.000 0.193 72 D C 2.107 178.483 176.300 0.127 0.000 0.998 72 D CA 1.419 55.538 54.000 0.198 0.000 0.836 72 D CB -0.215 40.770 40.800 0.310 0.000 0.951 72 D HN 0.271 nan 8.370 nan 0.000 0.449 73 Q N 0.314 120.145 119.800 0.051 0.000 2.123 73 Q HA 0.039 4.377 4.340 -0.004 0.000 0.199 73 Q C 1.854 177.850 176.000 -0.006 0.000 0.966 73 Q CA 1.575 57.394 55.803 0.027 0.000 0.845 73 Q CB -0.343 28.375 28.738 -0.033 0.000 0.907 73 Q HN 0.198 nan 8.270 nan 0.000 0.439 74 A N -0.627 122.147 122.820 -0.076 0.000 1.933 74 A HA -0.123 4.194 4.320 -0.004 0.000 0.218 74 A C 2.220 179.631 177.584 -0.289 0.000 1.175 74 A CA 1.619 53.555 52.037 -0.169 0.000 0.628 74 A CB -0.767 18.182 19.000 -0.085 0.000 0.814 74 A HN 0.267 nan 8.150 nan 0.000 0.444 75 V N -1.337 118.483 119.914 -0.157 0.000 2.307 75 V HA -0.227 3.891 4.120 -0.004 0.000 0.245 75 V C 2.242 178.074 176.094 -0.437 0.000 1.045 75 V CA 2.015 64.188 62.300 -0.213 0.000 1.024 75 V CB -0.950 30.824 31.823 -0.081 0.000 0.651 75 V HN 0.639 nan 8.190 nan 0.000 0.449 76 F N 1.492 121.256 119.950 -0.310 0.000 2.091 76 F HA -0.261 4.264 4.527 -0.004 0.000 0.299 76 F C 2.257 177.870 175.800 -0.312 0.000 1.103 76 F CA 2.260 60.117 58.000 -0.239 0.000 1.228 76 F CB -0.222 38.833 39.000 0.092 0.000 0.984 76 F HN 0.220 nan 8.300 nan 0.000 0.477 77 D N -0.026 120.372 120.400 -0.003 0.000 2.144 77 D HA -0.127 4.511 4.640 -0.004 0.000 0.200 77 D C 1.376 177.486 176.300 -0.316 0.000 0.978 77 D CA 0.751 54.694 54.000 -0.095 0.000 0.833 77 D CB -0.462 40.281 40.800 -0.096 0.000 0.961 77 D HN 0.120 nan 8.370 nan 0.000 0.470 81 G N 0.783 109.454 108.800 -0.215 0.000 2.525 81 G HA2 0.673 4.631 3.960 -0.004 0.000 0.287 81 G HA3 0.673 4.631 3.960 -0.004 0.000 0.287 81 G C 0.196 175.033 174.900 -0.106 0.000 1.350 81 G CA 0.471 45.483 45.100 -0.147 0.000 1.039 81 G HN 0.298 nan 8.290 nan 0.000 0.513 82 R N 0.000 120.450 120.500 -0.083 0.000 0.000 82 R HA 0.000 4.338 4.340 -0.004 0.000 0.000 82 R CA 0.000 56.065 56.100 -0.059 0.000 0.000 82 R CB 0.000 30.275 30.300 -0.041 0.000 0.000 82 R HN 0.000 nan 8.270 nan 0.000 0.000