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 1gx7_1_E DATA FIRST_RESID 1 DATA SEQUENCE APKAPADGLK MEATKQPVVF NHSTHKSVKC GDCHHPVNGK EDYRKCGTAG DATA SEQUENCE CHDSMDKKDK SAKGYYHVMH DKNTKFKSCV GCHVEVAGAD AAKKKDLTGC DATA SEQUENCE KKSKCHE 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.591 177.584 0.012 0.000 1.274 1 A CA 0.000 52.041 52.037 0.007 0.000 0.836 1 A CB 0.000 19.003 19.000 0.006 0.000 0.831 2 P HA 0.475 nan 4.420 nan 0.000 0.274 2 P C -1.598 175.716 177.300 0.024 0.000 1.260 2 P CA -0.108 63.007 63.100 0.026 0.000 0.793 2 P CB 1.021 32.741 31.700 0.034 0.000 1.048 3 K N -1.941 118.475 120.400 0.027 0.000 2.512 3 K HA 0.456 nan 4.320 nan 0.000 0.263 3 K C -2.059 174.547 176.600 0.010 0.000 0.966 3 K CA -0.954 55.340 56.287 0.012 0.000 0.851 3 K CB 2.751 35.257 32.500 0.010 0.000 1.395 3 K HN 0.288 8.562 8.250 0.041 0.000 0.440 4 A N 3.240 126.032 122.820 -0.047 0.000 2.350 4 A HA 0.254 nan 4.320 nan 0.000 0.293 4 A C -2.252 175.264 177.584 -0.113 0.000 1.231 4 A CA -1.699 50.248 52.037 -0.149 0.000 0.883 4 A CB -0.323 18.487 19.000 -0.317 0.000 1.133 4 A HN 0.290 8.407 8.150 -0.056 0.000 0.533 5 P HA 0.091 nan 4.420 nan 0.000 0.256 5 P C -1.108 176.325 177.300 0.223 0.000 1.688 5 P CA -0.354 62.836 63.100 0.150 0.000 1.162 5 P CB -1.306 30.531 31.700 0.229 0.000 1.870 6 A N 4.814 127.655 122.820 0.035 0.000 1.930 6 A HA -0.321 nan 4.320 nan 0.000 0.217 6 A C -1.168 176.446 177.584 0.052 0.000 1.175 6 A CA 2.720 54.763 52.037 0.009 0.000 0.627 6 A CB 0.375 19.346 19.000 -0.048 0.000 0.815 6 A HN 0.077 8.175 8.150 -0.024 0.037 0.443 7 D N -5.692 114.727 120.400 0.032 0.000 2.490 7 D HA 0.384 nan 4.640 nan 0.000 0.232 7 D C -0.394 175.930 176.300 0.040 0.000 1.053 7 D CA -0.688 53.315 54.000 0.006 0.000 0.914 7 D CB 3.717 44.510 40.800 -0.012 0.000 1.431 7 D HN -0.830 7.535 8.370 0.043 0.031 0.483 8 G N 0.159 108.979 108.800 0.033 0.000 2.600 8 G HA2 -0.383 nan 3.960 nan 0.000 0.251 8 G HA3 -0.383 nan 3.960 nan 0.000 0.251 8 G C -1.365 173.594 174.900 0.099 0.000 1.142 8 G CA 0.156 45.287 45.100 0.053 0.000 0.994 8 G HN 0.660 9.413 8.290 0.000 -0.463 0.511 9 L N -0.316 120.984 121.223 0.129 0.000 2.346 9 L HA 0.393 nan 4.340 nan 0.000 0.276 9 L C -1.775 175.168 176.870 0.122 0.000 1.006 9 L CA -0.979 53.960 54.840 0.166 0.000 0.817 9 L CB 3.595 45.838 42.059 0.307 0.000 1.272 9 L HN -0.376 7.909 8.230 0.093 0.000 0.421 10 K N 3.848 124.301 120.400 0.088 0.000 2.482 10 K HA 0.732 nan 4.320 nan 0.000 0.251 10 K C -1.390 175.243 176.600 0.056 0.000 0.936 10 K CA -1.006 55.318 56.287 0.061 0.000 0.791 10 K CB 2.434 34.956 32.500 0.036 0.000 1.213 10 K HN 0.142 8.443 8.250 0.085 0.000 0.428 11 M N 3.636 123.265 119.600 0.048 0.000 2.465 11 M HA 0.329 nan 4.480 nan 0.000 0.316 11 M C -1.999 174.328 176.300 0.044 0.000 1.121 11 M CA -1.174 54.157 55.300 0.051 0.000 0.934 11 M CB 3.747 36.382 32.600 0.057 0.000 1.692 11 M HN 0.936 9.142 8.290 0.039 0.108 0.444 12 E N -0.523 119.710 120.200 0.055 0.000 4.071 12 E HA 0.142 nan 4.350 nan 0.000 0.230 12 E C -1.669 174.973 176.600 0.070 0.000 1.138 12 E CA 0.079 56.511 56.400 0.053 0.000 1.388 12 E CB -0.434 29.285 29.700 0.031 0.000 1.220 12 E HN 0.320 8.716 8.360 0.060 0.000 0.404 13 A N 1.318 124.200 122.820 0.103 0.000 1.997 13 A HA 0.083 nan 4.320 nan 0.000 0.212 13 A C -0.050 177.632 177.584 0.163 0.000 1.178 13 A CA 1.079 53.184 52.037 0.112 0.000 0.698 13 A CB 0.539 19.599 19.000 0.100 0.000 0.842 13 A HN 0.221 8.449 8.150 0.129 0.000 0.458 14 T N 0.005 114.687 114.554 0.214 0.000 2.799 14 T HA 0.266 nan 4.350 nan 0.000 0.286 14 T C 0.243 175.017 174.700 0.124 0.000 0.973 14 T CA -1.230 60.983 62.100 0.187 0.000 1.035 14 T CB 1.034 70.034 68.868 0.219 0.000 0.932 14 T HN -0.415 7.946 8.240 0.201 0.000 0.469 15 K N 4.279 124.739 120.400 0.099 0.000 2.827 15 K HA 0.156 nan 4.320 nan 0.000 0.222 15 K C -1.149 175.479 176.600 0.046 0.000 1.114 15 K CA -1.184 55.142 56.287 0.065 0.000 1.206 15 K CB -1.063 31.470 32.500 0.055 0.000 1.035 15 K HN 0.501 8.815 8.250 0.106 0.000 0.464 16 Q N -0.583 119.241 119.800 0.041 0.000 2.312 16 Q HA 0.414 nan 4.340 nan 0.000 0.263 16 Q C -1.996 173.981 176.000 -0.039 0.000 0.995 16 Q CA -3.536 52.262 55.803 -0.009 0.000 0.853 16 Q CB 0.491 29.211 28.738 -0.029 0.000 1.300 16 Q HN -0.469 7.747 8.270 0.054 0.086 0.448 17 P HA 0.079 nan 4.420 nan 0.000 0.252 17 P C -1.246 175.999 177.300 -0.091 0.000 1.727 17 P CA -0.149 62.924 63.100 -0.045 0.000 1.134 17 P CB -0.884 30.800 31.700 -0.027 0.000 1.876 18 V N 5.302 125.159 119.914 -0.095 0.000 2.546 18 V HA 0.359 nan 4.120 nan 0.000 0.284 18 V C -1.072 175.012 176.094 -0.017 0.000 1.050 18 V CA -0.425 61.800 62.300 -0.125 0.000 0.981 18 V CB 0.889 32.654 31.823 -0.096 0.000 0.990 18 V HN 0.315 8.476 8.190 -0.049 0.000 0.474 19 V N 6.738 126.656 119.914 0.007 0.000 2.837 19 V HA 0.750 nan 4.120 nan 0.000 0.310 19 V C -2.095 174.084 176.094 0.142 0.000 1.059 19 V CA -2.043 60.292 62.300 0.058 0.000 1.004 19 V CB 2.288 34.126 31.823 0.026 0.000 1.045 19 V HN 0.219 8.400 8.190 -0.015 0.000 0.465 20 F N 7.073 127.012 119.950 -0.019 0.000 2.619 20 F HA 0.414 nan 4.527 nan 0.000 0.308 20 F C -3.160 172.641 175.800 0.002 0.000 1.097 20 F CA -1.099 56.880 58.000 -0.034 0.000 0.953 20 F CB 3.618 42.545 39.000 -0.122 0.000 1.287 20 F HN 0.694 9.083 8.300 0.149 0.000 0.446 21 N N 2.171 120.341 118.700 -0.884 0.000 2.455 21 N HA 0.426 nan 4.740 nan 0.000 0.278 21 N C -0.775 174.163 175.510 -0.953 0.000 1.291 21 N CA -0.391 52.279 53.050 -0.634 0.000 0.780 21 N CB 3.178 41.520 38.487 -0.241 0.000 1.520 21 N HN 0.062 7.775 8.380 -1.112 0.000 0.486 22 H N 0.734 119.523 119.070 -0.469 0.000 2.539 22 H HA 0.133 nan 4.556 nan 0.000 0.269 22 H C 1.402 176.686 175.328 -0.073 0.000 0.980 22 H CA 1.491 57.416 56.048 -0.206 0.000 1.152 22 H CB 0.720 30.468 29.762 -0.023 0.000 1.407 22 H HN 1.035 9.155 8.280 -0.057 0.125 0.564 23 S N 1.489 117.159 115.700 -0.050 0.000 2.433 23 S HA -0.506 nan 4.470 nan 0.000 0.270 23 S C 0.924 175.458 174.600 -0.109 0.000 1.068 23 S CA 3.688 61.832 58.200 -0.093 0.000 1.375 23 S CB -0.396 62.714 63.200 -0.149 0.000 1.255 23 S HN 0.204 8.375 8.310 -0.121 0.067 0.442 24 T N -3.510 110.900 114.554 -0.240 0.000 3.060 24 T HA 0.265 nan 4.350 nan 0.000 0.249 24 T C 1.961 176.553 174.700 -0.179 0.000 1.079 24 T CA 1.310 63.282 62.100 -0.214 0.000 1.013 24 T CB -0.435 68.274 68.868 -0.266 0.000 0.975 24 T HN -0.028 8.009 8.240 -0.338 0.000 0.518 25 H N 4.905 123.953 119.070 -0.036 0.000 2.333 25 H HA -0.198 nan 4.556 nan 0.000 0.302 25 H C 1.817 177.166 175.328 0.036 0.000 1.075 25 H CA 3.914 59.963 56.048 0.002 0.000 1.348 25 H CB 0.139 29.921 29.762 0.034 0.000 1.393 25 H HN -0.513 7.470 8.280 -0.217 0.167 0.509 26 K N -0.020 120.494 120.400 0.191 0.000 2.209 26 K HA -0.327 nan 4.320 nan 0.000 0.204 26 K C 0.978 177.625 176.600 0.077 0.000 1.048 26 K CA 3.023 59.402 56.287 0.153 0.000 0.940 26 K CB -0.541 32.039 32.500 0.133 0.000 0.729 26 K HN 0.224 8.591 8.250 0.195 0.000 0.451 27 S N -0.305 115.426 115.700 0.051 0.000 2.402 27 S HA -0.190 nan 4.470 nan 0.000 0.233 27 S C 1.403 176.027 174.600 0.040 0.000 1.030 27 S CA 2.277 60.495 58.200 0.030 0.000 1.003 27 S CB 0.005 63.209 63.200 0.006 0.000 0.813 27 S HN -0.171 8.152 8.310 0.041 0.012 0.477 28 V N 1.975 121.923 119.914 0.056 0.000 2.052 28 V HA -0.047 nan 4.120 nan 0.000 0.281 28 V C -1.370 174.768 176.094 0.073 0.000 1.668 28 V CA -0.574 61.762 62.300 0.059 0.000 1.621 28 V CB -3.096 28.764 31.823 0.062 0.000 1.488 28 V HN 0.034 8.106 8.190 0.074 0.162 0.513 29 K N -3.117 117.326 120.400 0.071 0.000 3.572 29 K HA -0.497 nan 4.320 nan 0.000 0.306 29 K C 0.358 177.025 176.600 0.112 0.000 1.286 29 K CA 1.732 58.070 56.287 0.086 0.000 1.010 29 K CB -1.479 31.076 32.500 0.091 0.000 1.268 29 K HN 0.499 8.671 8.250 0.058 0.112 0.438 30 C N -5.053 114.304 119.300 0.094 0.000 5.885 30 C HA -0.386 nan 4.460 nan 0.000 0.328 30 C C 1.267 176.386 174.990 0.216 0.000 2.433 30 C CA 2.293 61.356 59.018 0.075 0.000 2.197 30 C CB -1.483 26.172 27.740 -0.140 0.000 3.236 30 C HN -0.166 7.953 8.230 0.085 0.162 0.260 31 G N 0.177 109.163 108.800 0.311 0.000 3.424 31 G HA2 0.064 nan 3.960 nan 0.000 0.263 31 G HA3 0.064 nan 3.960 nan 0.000 0.263 31 G C -1.948 173.064 174.900 0.186 0.000 1.310 31 G CA 0.606 45.897 45.100 0.319 0.000 1.089 31 G HN 0.057 8.437 8.290 0.280 0.078 0.534 32 D N -1.655 118.835 120.400 0.151 0.000 2.865 32 D HA 0.173 nan 4.640 nan 0.000 0.347 32 D C -1.217 175.133 176.300 0.082 0.000 1.498 32 D CA 0.422 54.493 54.000 0.118 0.000 0.787 32 D CB 1.067 41.932 40.800 0.109 0.000 1.190 32 D HN -0.558 7.778 8.370 0.152 0.126 0.445 33 C N -1.831 117.506 119.300 0.062 0.000 4.722 33 C HA 0.147 nan 4.460 nan 0.000 0.452 33 C C -0.842 174.093 174.990 -0.092 0.000 0.910 33 C CA 1.035 60.040 59.018 -0.022 0.000 2.392 33 C CB 1.023 28.750 27.740 -0.022 0.000 2.926 33 C HN -0.216 8.074 8.230 0.101 0.000 0.368 34 H N 1.985 121.054 119.070 -0.002 0.000 2.764 34 H HA 0.043 nan 4.556 nan 0.000 0.341 34 H C -1.627 173.689 175.328 -0.020 0.000 1.072 34 H CA 1.797 57.844 56.048 -0.001 0.000 1.444 34 H CB 0.851 30.692 29.762 0.132 0.000 1.458 34 H HN 0.546 8.800 8.280 0.139 0.110 0.572 35 H N 0.712 119.757 119.070 -0.041 0.000 2.567 35 H HA 0.294 nan 4.556 nan 0.000 0.345 35 H C -1.884 173.398 175.328 -0.077 0.000 1.169 35 H CA -3.446 52.465 56.048 -0.228 0.000 1.227 35 H CB 0.033 29.291 29.762 -0.841 0.000 1.607 35 H HN 0.201 8.334 8.280 -0.244 0.000 0.534 36 P HA -0.213 nan 4.420 nan 0.000 0.262 36 P C -1.095 176.330 177.300 0.208 0.000 1.199 36 P CA 0.369 63.522 63.100 0.089 0.000 0.763 36 P CB -0.118 31.694 31.700 0.186 0.000 0.790 37 V N 5.966 125.893 119.914 0.021 0.000 2.258 37 V HA 0.004 nan 4.120 nan 0.000 0.258 37 V C 0.562 176.748 176.094 0.153 0.000 1.121 37 V CA -0.584 61.782 62.300 0.110 0.000 0.942 37 V CB -2.091 29.692 31.823 -0.066 0.000 1.170 37 V HN 0.305 8.339 8.190 -0.028 0.139 0.487 38 N N 6.707 125.553 118.700 0.243 0.000 3.268 38 N HA -0.366 nan 4.740 nan 0.000 0.220 38 N C 0.030 175.611 175.510 0.118 0.000 0.158 38 N CA 2.527 55.680 53.050 0.171 0.000 3.693 38 N CB -0.477 38.081 38.487 0.118 0.000 1.061 38 N HN 0.356 8.967 8.380 0.386 0.000 0.266 39 G N -1.229 107.616 108.800 0.076 0.000 5.252 39 G HA2 0.057 nan 3.960 nan 0.000 0.214 39 G HA3 0.057 nan 3.960 nan 0.000 0.214 39 G C -2.147 172.767 174.900 0.022 0.000 0.817 39 G CA 0.181 45.309 45.100 0.047 0.000 0.715 39 G HN -0.186 8.087 8.290 0.068 0.058 0.480 40 K N -0.878 119.532 120.400 0.016 0.000 2.617 40 K HA 0.238 nan 4.320 nan 0.000 0.293 40 K C -2.504 174.072 176.600 -0.040 0.000 1.034 40 K CA -0.523 55.749 56.287 -0.024 0.000 0.884 40 K CB 2.898 35.379 32.500 -0.031 0.000 1.541 40 K HN -0.364 7.909 8.250 0.039 0.000 0.409 41 E N -0.082 120.060 120.200 -0.097 0.000 2.413 41 E HA 0.421 nan 4.350 nan 0.000 0.277 41 E C -2.122 174.354 176.600 -0.206 0.000 0.958 41 E CA -1.112 55.202 56.400 -0.143 0.000 0.779 41 E CB 2.953 32.580 29.700 -0.121 0.000 1.278 41 E HN 0.080 8.369 8.360 -0.118 0.000 0.456 42 D N 1.382 121.639 120.400 -0.238 0.000 2.547 42 D HA 0.255 nan 4.640 nan 0.000 0.231 42 D C -1.883 174.243 176.300 -0.291 0.000 1.099 42 D CA -0.863 52.987 54.000 -0.250 0.000 0.901 42 D CB 3.221 43.920 40.800 -0.168 0.000 1.478 42 D HN -0.041 8.195 8.370 -0.224 0.000 0.471 43 Y N -1.850 118.191 120.300 -0.432 0.000 2.331 43 Y HA 0.287 nan 4.550 nan 0.000 0.338 43 Y C -0.792 174.867 175.900 -0.401 0.000 0.992 43 Y CA -1.557 56.006 58.100 -0.895 0.000 1.121 43 Y CB 1.144 39.206 38.460 -0.664 0.000 1.184 43 Y HN 0.067 8.189 8.280 -0.264 0.000 0.469 44 R N 3.655 124.116 120.500 -0.065 0.000 2.753 44 R HA 0.075 nan 4.340 nan 0.000 0.272 44 R C -2.084 174.292 176.300 0.127 0.000 1.034 44 R CA -0.760 55.361 56.100 0.035 0.000 0.869 44 R CB 2.605 32.897 30.300 -0.013 0.000 1.264 44 R HN 0.095 8.378 8.270 0.022 0.000 0.481 45 K N 1.321 121.765 120.400 0.074 0.000 2.569 45 K HA -0.153 nan 4.320 nan 0.000 0.280 45 K C 0.832 177.436 176.600 0.007 0.000 0.984 45 K CA 1.134 57.441 56.287 0.033 0.000 1.064 45 K CB 0.802 33.304 32.500 0.003 0.000 0.866 45 K HN 0.201 8.483 8.250 0.054 0.000 0.492 46 C N 3.129 122.411 119.300 -0.030 0.000 2.590 46 C HA 0.163 nan 4.460 nan 0.000 0.272 46 C C 1.617 176.462 174.990 -0.240 0.000 1.338 46 C CA 0.988 59.990 59.018 -0.026 0.000 1.746 46 C CB -0.134 27.596 27.740 -0.016 0.000 2.020 46 C HN 0.827 9.029 8.230 -0.046 0.000 0.531 47 G N 0.862 109.477 108.800 -0.308 0.000 3.452 47 G HA2 0.030 nan 3.960 nan 0.000 0.258 47 G HA3 0.030 nan 3.960 nan 0.000 0.258 47 G C -1.083 173.614 174.900 -0.339 0.000 1.305 47 G CA -0.253 44.498 45.100 -0.580 0.000 1.514 47 G HN 0.323 8.536 8.290 -0.129 0.000 0.593 48 T N 2.398 116.804 114.554 -0.246 0.000 4.104 48 T HA 0.026 nan 4.350 nan 0.000 0.285 48 T C -0.541 174.078 174.700 -0.136 0.000 1.346 48 T CA -2.254 59.768 62.100 -0.129 0.000 1.158 48 T CB -1.938 66.895 68.868 -0.060 0.000 1.290 48 T HN -0.430 7.568 8.240 -0.229 0.105 0.975 49 A N 4.888 127.624 122.820 -0.139 0.000 2.512 49 A HA -0.342 nan 4.320 nan 0.000 0.278 49 A C 0.006 177.554 177.584 -0.060 0.000 1.128 49 A CA 0.922 52.905 52.037 -0.090 0.000 0.818 49 A CB -1.368 17.596 19.000 -0.061 0.000 1.044 49 A HN 0.202 8.208 8.150 -0.148 0.055 0.526 50 G N 2.805 111.571 108.800 -0.057 0.000 3.514 50 G HA2 -0.218 nan 3.960 nan 0.000 0.197 50 G HA3 -0.218 nan 3.960 nan 0.000 0.197 50 G C 0.081 174.929 174.900 -0.088 0.000 1.098 50 G CA 0.306 45.374 45.100 -0.053 0.000 0.884 50 G HN 0.178 8.318 8.290 -0.057 0.116 0.433 51 C N 1.139 120.350 119.300 -0.148 0.000 2.538 51 C HA 0.164 nan 4.460 nan 0.000 0.281 51 C C 0.054 174.741 174.990 -0.504 0.000 1.320 51 C CA 1.184 60.022 59.018 -0.299 0.000 1.714 51 C CB 0.792 28.339 27.740 -0.323 0.000 2.095 51 C HN 0.155 8.199 8.230 -0.129 0.109 0.497 52 H N -1.847 117.220 119.070 -0.004 0.000 2.529 52 H HA 0.375 nan 4.556 nan 0.000 0.348 52 H C -0.798 174.532 175.328 0.003 0.000 1.079 52 H CA -0.577 55.496 56.048 0.042 0.000 1.198 52 H CB 1.651 31.458 29.762 0.075 0.000 1.521 52 H HN -0.607 7.583 8.280 -0.149 0.000 0.514 53 D N 1.609 122.108 120.400 0.164 0.000 2.001 53 D HA 0.030 nan 4.640 nan 0.000 0.337 53 D C -0.035 176.347 176.300 0.136 0.000 1.148 53 D CA 1.186 55.244 54.000 0.096 0.000 1.057 53 D CB 1.443 42.269 40.800 0.044 0.000 1.884 53 D HN 0.898 9.294 8.370 0.233 0.114 0.529 54 S N 3.016 118.811 115.700 0.158 0.000 2.466 54 S HA -0.031 nan 4.470 nan 0.000 0.286 54 S C -0.137 174.576 174.600 0.189 0.000 1.221 54 S CA 0.449 58.737 58.200 0.147 0.000 1.091 54 S CB 0.143 63.427 63.200 0.139 0.000 0.956 54 S HN -0.252 8.155 8.310 0.162 0.000 0.501 55 M N 6.490 126.183 119.600 0.154 0.000 3.422 55 M HA 0.073 nan 4.480 nan 0.000 0.248 55 M C -1.406 174.930 176.300 0.060 0.000 1.433 55 M CA -1.939 53.455 55.300 0.157 0.000 1.592 55 M CB -2.475 30.212 32.600 0.145 0.000 1.078 55 M HN 0.528 8.889 8.290 0.118 0.000 0.578 56 D N 1.099 121.531 120.400 0.053 0.000 2.643 56 D HA 0.285 nan 4.640 nan 0.000 0.283 56 D C -1.854 174.437 176.300 -0.015 0.000 1.242 56 D CA -0.114 53.868 54.000 -0.032 0.000 0.863 56 D CB 4.428 45.235 40.800 0.012 0.000 1.382 56 D HN -0.551 7.873 8.370 0.138 0.029 0.444 57 K N -2.637 117.716 120.400 -0.078 0.000 3.012 57 K HA 0.108 nan 4.320 nan 0.000 0.207 57 K C -1.901 174.688 176.600 -0.018 0.000 1.130 57 K CA -0.358 55.920 56.287 -0.015 0.000 1.021 57 K CB 0.601 32.975 32.500 -0.210 0.000 0.736 57 K HN 0.149 8.335 8.250 -0.106 0.000 0.448 58 K N -0.686 119.709 120.400 -0.007 0.000 2.477 58 K HA 0.188 nan 4.320 nan 0.000 0.255 58 K C -1.453 175.153 176.600 0.010 0.000 0.952 58 K CA -0.591 55.685 56.287 -0.019 0.000 0.826 58 K CB 1.494 33.981 32.500 -0.022 0.000 1.331 58 K HN -0.584 7.629 8.250 0.031 0.056 0.437 59 D N -1.398 118.997 120.400 -0.008 0.000 2.760 59 D HA -0.137 nan 4.640 nan 0.000 0.244 59 D C -0.040 176.250 176.300 -0.017 0.000 1.096 59 D CA 0.784 54.793 54.000 0.016 0.000 0.716 59 D CB -0.084 40.754 40.800 0.062 0.000 1.075 59 D HN 0.206 8.554 8.370 -0.037 0.000 0.434 60 K N -0.098 120.178 120.400 -0.206 0.000 3.216 60 K HA 0.055 nan 4.320 nan 0.000 0.277 60 K C -1.295 175.020 176.600 -0.476 0.000 1.246 60 K CA -0.066 55.789 56.287 -0.719 0.000 1.227 60 K CB -0.498 31.693 32.500 -0.515 0.000 1.487 60 K HN 0.040 8.204 8.250 -0.143 0.000 0.341 61 S N 0.132 115.800 115.700 -0.054 0.000 2.720 61 S HA 0.126 nan 4.470 nan 0.000 0.278 61 S C -0.441 174.380 174.600 0.368 0.000 1.172 61 S CA -0.077 58.234 58.200 0.186 0.000 1.019 61 S CB 1.484 64.731 63.200 0.078 0.000 1.049 61 S HN -0.314 7.935 8.310 0.061 0.097 0.483 62 A N 8.121 131.246 122.820 0.507 0.000 1.470 62 A HA -0.508 nan 4.320 nan 0.000 0.223 62 A C 1.290 179.126 177.584 0.420 0.000 0.339 62 A CA 3.133 55.399 52.037 0.381 0.000 1.096 62 A CB -1.466 17.654 19.000 0.200 0.000 1.465 62 A HN 0.670 9.128 8.150 0.513 0.000 0.719 63 K N -0.097 120.504 120.400 0.335 0.000 2.228 63 K HA -0.119 nan 4.320 nan 0.000 0.202 63 K C 0.764 177.555 176.600 0.318 0.000 1.051 63 K CA 1.569 58.003 56.287 0.244 0.000 0.960 63 K CB 0.590 33.181 32.500 0.151 0.000 0.743 63 K HN 0.256 8.584 8.250 0.297 0.099 0.458 64 G N -1.093 107.958 108.800 0.419 0.000 2.428 64 G HA2 -0.044 nan 3.960 nan 0.000 0.293 64 G HA3 -0.044 nan 3.960 nan 0.000 0.293 64 G C -0.726 174.361 174.900 0.310 0.000 1.059 64 G CA 0.070 45.424 45.100 0.425 0.000 1.194 64 G HN -0.584 7.996 8.290 0.537 0.033 0.435 65 Y N 9.207 129.612 120.300 0.175 0.000 2.352 65 Y HA -0.308 nan 4.550 nan 0.000 0.292 65 Y C 0.123 176.062 175.900 0.064 0.000 1.136 65 Y CA 1.094 59.235 58.100 0.069 0.000 1.227 65 Y CB 0.330 38.860 38.460 0.117 0.000 0.991 65 Y HN 0.110 8.636 8.280 0.411 0.000 0.545 66 Y N -0.964 119.296 120.300 -0.067 0.000 2.181 66 Y HA -0.509 nan 4.550 nan 0.000 0.288 66 Y C 1.551 177.511 175.900 0.100 0.000 1.146 66 Y CA 3.798 61.889 58.100 -0.014 0.000 1.164 66 Y CB -0.043 38.416 38.460 -0.002 0.000 0.982 66 Y HN -0.345 8.109 8.280 0.324 0.021 0.515 67 H N -1.494 117.698 119.070 0.203 0.000 2.470 67 H HA -0.164 nan 4.556 nan 0.000 0.289 67 H C 1.824 177.158 175.328 0.011 0.000 1.033 67 H CA 2.869 59.005 56.048 0.146 0.000 1.331 67 H CB -0.489 29.368 29.762 0.159 0.000 1.414 67 H HN -0.245 8.076 8.280 0.320 0.151 0.545 68 V N -3.910 115.674 119.914 -0.551 0.000 3.041 68 V HA -0.092 nan 4.120 nan 0.000 0.260 68 V C 1.388 177.260 176.094 -0.370 0.000 1.105 68 V CA 3.041 65.028 62.300 -0.522 0.000 1.125 68 V CB -0.919 30.526 31.823 -0.630 0.000 0.730 68 V HN -0.217 7.630 8.190 -0.571 0.000 0.479 69 M N 0.538 119.882 119.600 -0.427 0.000 2.171 69 M HA -0.103 nan 4.480 nan 0.000 0.260 69 M C 2.184 178.214 176.300 -0.450 0.000 1.087 69 M CA 2.693 57.674 55.300 -0.533 0.000 1.154 69 M CB -0.786 31.321 32.600 -0.822 0.000 1.331 69 M HN -0.839 7.063 8.290 -0.412 0.140 0.431 70 H N -3.357 115.504 119.070 -0.349 0.000 2.562 70 H HA 0.033 nan 4.556 nan 0.000 0.267 70 H C 0.158 175.406 175.328 -0.134 0.000 0.959 70 H CA 1.822 57.683 56.048 -0.312 0.000 1.204 70 H CB 0.674 30.131 29.762 -0.507 0.000 1.430 70 H HN -0.063 8.102 8.280 -0.191 0.000 0.545 71 D N 0.634 121.076 120.400 0.069 0.000 2.345 71 D HA 0.078 nan 4.640 nan 0.000 0.247 71 D C 0.433 176.764 176.300 0.052 0.000 1.108 71 D CA 0.605 54.664 54.000 0.098 0.000 0.894 71 D CB 0.898 41.809 40.800 0.185 0.000 1.203 71 D HN -0.106 8.198 8.370 0.058 0.101 0.430 72 K N 0.882 121.309 120.400 0.046 0.000 2.437 72 K HA 0.059 nan 4.320 nan 0.000 0.198 72 K C -1.607 175.017 176.600 0.040 0.000 1.024 72 K CA -0.085 56.222 56.287 0.033 0.000 1.148 72 K CB 0.305 32.822 32.500 0.027 0.000 0.860 72 K HN 0.339 8.618 8.250 0.049 0.000 0.515 73 N N -4.774 113.957 118.700 0.051 0.000 2.708 73 N HA 0.336 nan 4.740 nan 0.000 0.257 73 N C -0.802 174.757 175.510 0.082 0.000 1.373 73 N CA -0.540 52.543 53.050 0.056 0.000 0.843 73 N CB 3.388 41.900 38.487 0.041 0.000 1.503 73 N HN -0.868 7.463 8.380 0.063 0.087 0.504 74 T N -0.209 114.403 114.554 0.097 0.000 2.555 74 T HA 0.404 nan 4.350 nan 0.000 0.234 74 T C -0.385 174.364 174.700 0.082 0.000 0.837 74 T CA -1.120 61.063 62.100 0.139 0.000 1.163 74 T CB 1.074 70.044 68.868 0.170 0.000 1.556 74 T HN 0.608 8.900 8.240 0.088 0.000 0.520 75 K N -1.377 119.064 120.400 0.068 0.000 2.366 75 K HA 0.040 nan 4.320 nan 0.000 0.198 75 K C -0.403 176.062 176.600 -0.226 0.000 1.044 75 K CA 1.357 57.595 56.287 -0.082 0.000 0.973 75 K CB 0.129 32.559 32.500 -0.117 0.000 0.767 75 K HN 0.295 8.629 8.250 0.141 0.000 0.475 76 F N -0.548 119.391 119.950 -0.018 0.000 2.561 76 F HA 0.213 nan 4.527 nan 0.000 0.384 76 F C -1.161 174.633 175.800 -0.010 0.000 1.131 76 F CA -1.644 56.342 58.000 -0.024 0.000 1.133 76 F CB 2.878 41.835 39.000 -0.072 0.000 1.506 76 F HN -0.872 7.481 8.300 0.198 0.065 0.499 77 K N 0.827 121.369 120.400 0.236 0.000 2.263 77 K HA 0.190 nan 4.320 nan 0.000 0.272 77 K C -1.500 175.151 176.600 0.085 0.000 1.033 77 K CA -0.345 56.015 56.287 0.122 0.000 0.884 77 K CB 0.206 32.764 32.500 0.095 0.000 1.107 77 K HN 0.308 8.750 8.250 0.321 0.000 0.460 78 S N 2.907 118.633 115.700 0.043 0.000 2.640 78 S HA 0.305 nan 4.470 nan 0.000 0.262 78 S C 1.010 175.586 174.600 -0.040 0.000 1.232 78 S CA -0.280 57.901 58.200 -0.031 0.000 0.988 78 S CB 1.442 64.619 63.200 -0.038 0.000 1.034 78 S HN 0.156 8.497 8.310 0.052 0.000 0.569 79 C N 0.646 119.882 119.300 -0.106 0.000 2.489 79 C HA -0.112 nan 4.460 nan 0.000 0.279 79 C C 2.179 177.193 174.990 0.039 0.000 1.266 79 C CA 4.213 63.203 59.018 -0.046 0.000 1.707 79 C CB -1.398 26.241 27.740 -0.168 0.000 2.059 79 C HN 0.331 8.454 8.230 -0.180 0.000 0.481 80 V N -0.733 119.117 119.914 -0.107 0.000 2.667 80 V HA -0.292 nan 4.120 nan 0.000 0.252 80 V C 2.012 178.124 176.094 0.029 0.000 1.065 80 V CA 4.750 67.000 62.300 -0.084 0.000 1.083 80 V CB -1.294 30.430 31.823 -0.165 0.000 0.692 80 V HN 0.705 8.773 8.190 -0.203 0.000 0.468 81 G N 0.177 108.988 108.800 0.018 0.000 2.586 81 G HA2 -0.458 nan 3.960 nan 0.000 0.218 81 G HA3 -0.458 nan 3.960 nan 0.000 0.218 81 G C 0.586 175.521 174.900 0.060 0.000 1.216 81 G CA 2.624 47.748 45.100 0.039 0.000 0.786 81 G HN -0.243 8.020 8.290 -0.019 0.015 0.583 82 C N 3.117 122.458 119.300 0.068 0.000 2.446 82 C HA -0.227 nan 4.460 nan 0.000 0.277 82 C C 1.969 176.992 174.990 0.056 0.000 1.275 82 C CA 2.648 61.699 59.018 0.055 0.000 1.727 82 C CB -1.810 25.957 27.740 0.045 0.000 2.010 82 C HN 0.491 8.639 8.230 0.061 0.118 0.486 83 H N -0.107 118.964 119.070 0.001 0.000 2.289 83 H HA -0.389 nan 4.556 nan 0.000 0.296 83 H C 2.701 178.028 175.328 -0.002 0.000 1.091 83 H CA 5.016 61.066 56.048 0.002 0.000 1.274 83 H CB 0.060 29.815 29.762 -0.012 0.000 1.364 83 H HN 0.068 8.400 8.280 0.264 0.107 0.490 84 V N -1.346 118.646 119.914 0.130 0.000 2.453 84 V HA -0.377 nan 4.120 nan 0.000 0.247 84 V C 1.997 178.117 176.094 0.043 0.000 1.048 84 V CA 4.415 66.757 62.300 0.070 0.000 1.049 84 V CB -0.663 31.189 31.823 0.048 0.000 0.672 84 V HN 0.649 8.809 8.190 0.140 0.113 0.457 85 E N -0.519 119.705 120.200 0.039 0.000 2.208 85 E HA -0.268 nan 4.350 nan 0.000 0.193 85 E C 2.137 178.745 176.600 0.013 0.000 0.988 85 E CA 2.944 59.359 56.400 0.025 0.000 0.828 85 E CB -0.081 29.636 29.700 0.028 0.000 0.763 85 E HN -0.220 8.170 8.360 0.050 0.000 0.478 86 V N -1.168 118.749 119.914 0.004 0.000 2.649 86 V HA -0.170 nan 4.120 nan 0.000 0.248 86 V C 1.064 177.152 176.094 -0.011 0.000 1.054 86 V CA 2.293 64.583 62.300 -0.015 0.000 1.073 86 V CB -0.108 31.686 31.823 -0.049 0.000 0.699 86 V HN -0.026 8.069 8.190 0.009 0.101 0.463 87 A N -2.623 120.198 122.820 0.002 0.000 1.930 87 A HA -0.046 nan 4.320 nan 0.000 0.215 87 A C 1.432 179.021 177.584 0.009 0.000 1.176 87 A CA 1.463 53.505 52.037 0.008 0.000 0.632 87 A CB 0.847 19.862 19.000 0.026 0.000 0.819 87 A HN -0.174 7.899 8.150 0.013 0.085 0.445 88 G N -1.661 107.147 108.800 0.012 0.000 5.045 88 G HA2 -0.337 nan 3.960 nan 0.000 0.229 88 G HA3 -0.337 nan 3.960 nan 0.000 0.229 88 G C -1.012 173.896 174.900 0.013 0.000 1.440 88 G CA 0.453 45.560 45.100 0.011 0.000 0.936 88 G HN 0.515 8.699 8.290 0.017 0.116 0.690 89 A N 0.278 123.105 122.820 0.012 0.000 4.047 89 A HA 0.263 nan 4.320 nan 0.000 0.273 89 A C -2.488 175.102 177.584 0.010 0.000 1.016 89 A CA 0.002 52.045 52.037 0.011 0.000 0.565 89 A CB 0.361 19.366 19.000 0.008 0.000 1.701 89 A HN -0.567 7.525 8.150 0.010 0.064 0.814 90 D N -2.458 117.946 120.400 0.008 0.000 3.360 90 D HA -0.206 nan 4.640 nan 0.000 0.253 90 D C 0.635 176.939 176.300 0.007 0.000 1.039 90 D CA 0.259 54.262 54.000 0.006 0.000 0.980 90 D CB -1.123 39.680 40.800 0.005 0.000 0.986 90 D HN 0.120 8.494 8.370 0.007 0.000 0.422 91 A N 1.382 124.206 122.820 0.007 0.000 1.534 91 A HA -0.399 nan 4.320 nan 0.000 0.355 91 A C 1.275 178.864 177.584 0.008 0.000 4.590 91 A CA 2.973 55.014 52.037 0.007 0.000 1.005 91 A CB -0.726 18.277 19.000 0.005 0.000 0.635 91 A HN 0.268 8.422 8.150 0.006 0.000 0.506 92 A N -2.136 120.688 122.820 0.007 0.000 1.978 92 A HA -0.267 nan 4.320 nan 0.000 0.220 92 A C 2.507 180.098 177.584 0.011 0.000 1.170 92 A CA 2.823 54.865 52.037 0.008 0.000 0.636 92 A CB -0.704 18.300 19.000 0.006 0.000 0.810 92 A HN 0.232 8.363 8.150 0.006 0.023 0.448 93 K N -2.855 117.552 120.400 0.012 0.000 2.057 93 K HA -0.302 nan 4.320 nan 0.000 0.206 93 K C 2.381 178.996 176.600 0.026 0.000 1.050 93 K CA 3.260 59.557 56.287 0.016 0.000 0.935 93 K CB -0.184 32.323 32.500 0.012 0.000 0.715 93 K HN 0.243 8.376 8.250 0.010 0.124 0.439 94 K N -0.638 119.775 120.400 0.022 0.000 2.116 94 K HA -0.177 nan 4.320 nan 0.000 0.203 94 K C 2.081 178.691 176.600 0.016 0.000 1.052 94 K CA 2.057 58.358 56.287 0.023 0.000 0.952 94 K CB -0.213 32.297 32.500 0.017 0.000 0.729 94 K HN -0.650 7.521 8.250 0.016 0.089 0.446 95 K N -0.959 119.449 120.400 0.013 0.000 2.097 95 K HA -0.355 nan 4.320 nan 0.000 0.206 95 K C 2.228 178.836 176.600 0.013 0.000 1.049 95 K CA 3.480 59.772 56.287 0.009 0.000 0.933 95 K CB -0.196 32.309 32.500 0.009 0.000 0.717 95 K HN 0.119 8.269 8.250 0.012 0.107 0.442 96 D N -1.497 118.916 120.400 0.021 0.000 2.178 96 D HA -0.182 nan 4.640 nan 0.000 0.202 96 D C 1.625 177.949 176.300 0.041 0.000 0.974 96 D CA 3.080 57.097 54.000 0.028 0.000 0.841 96 D CB 0.117 40.934 40.800 0.027 0.000 0.953 96 D HN -0.212 8.092 8.370 0.021 0.078 0.478 97 L N -5.472 115.781 121.223 0.049 0.000 2.221 97 L HA 0.161 nan 4.340 nan 0.000 0.202 97 L C 1.050 177.892 176.870 -0.048 0.000 1.074 97 L CA 1.642 56.520 54.840 0.063 0.000 0.795 97 L CB 1.177 43.353 42.059 0.194 0.000 0.960 97 L HN -0.893 7.232 8.230 0.043 0.131 0.458 98 T N -2.154 112.375 114.554 -0.042 0.000 3.448 98 T HA 0.292 nan 4.350 nan 0.000 0.271 98 T C 0.315 174.986 174.700 -0.049 0.000 1.002 98 T CA -0.109 61.942 62.100 -0.082 0.000 0.995 98 T CB -0.327 68.498 68.868 -0.071 0.000 1.153 98 T HN 0.326 8.445 8.240 -0.009 0.116 0.510 99 G N 0.704 109.486 108.800 -0.029 0.000 2.408 99 G HA2 -0.142 nan 3.960 nan 0.000 0.215 99 G HA3 -0.142 nan 3.960 nan 0.000 0.215 99 G C -0.222 174.675 174.900 -0.005 0.000 1.156 99 G CA 0.315 45.410 45.100 -0.007 0.000 0.793 99 G HN -0.205 8.071 8.290 -0.023 0.000 0.535 100 C N -4.832 114.459 119.300 -0.014 0.000 6.098 100 C HA -0.253 nan 4.460 nan 0.000 0.248 100 C C -1.343 173.729 174.990 0.137 0.000 1.620 100 C CA 0.853 59.861 59.018 -0.017 0.000 1.429 100 C CB -0.681 27.058 27.740 -0.003 0.000 2.596 100 C HN 0.521 8.741 8.230 -0.016 0.000 0.601 101 K N 0.930 121.392 120.400 0.102 0.000 2.395 101 K HA 0.286 nan 4.320 nan 0.000 0.247 101 K C -1.210 175.431 176.600 0.069 0.000 0.973 101 K CA -1.369 54.985 56.287 0.111 0.000 0.828 101 K CB 1.895 34.441 32.500 0.075 0.000 1.272 101 K HN -0.254 7.939 8.250 0.058 0.091 0.439 102 K N -2.521 117.914 120.400 0.059 0.000 3.117 102 K HA -0.379 nan 4.320 nan 0.000 0.269 102 K C -1.579 175.046 176.600 0.042 0.000 1.098 102 K CA 0.884 57.195 56.287 0.041 0.000 0.785 102 K CB -1.566 30.951 32.500 0.029 0.000 1.242 102 K HN 0.548 8.702 8.250 0.066 0.135 0.491 103 S N -0.426 115.310 115.700 0.059 0.000 2.451 103 S HA 0.250 nan 4.470 nan 0.000 0.301 103 S C -0.347 174.289 174.600 0.059 0.000 1.116 103 S CA -0.864 57.364 58.200 0.047 0.000 1.093 103 S CB 1.344 64.561 63.200 0.027 0.000 1.017 103 S HN 0.209 8.429 8.310 0.085 0.140 0.482 104 K N 6.182 126.618 120.400 0.060 0.000 2.081 104 K HA -0.082 nan 4.320 nan 0.000 0.230 104 K C -0.941 175.740 176.600 0.135 0.000 1.199 104 K CA 0.022 56.362 56.287 0.089 0.000 1.130 104 K CB -2.088 30.462 32.500 0.082 0.000 1.386 104 K HN 0.882 9.057 8.250 0.054 0.108 0.280 105 C N 1.245 120.593 119.300 0.080 0.000 5.837 105 C HA -0.016 nan 4.460 nan 0.000 0.318 105 C C -0.561 174.480 174.990 0.084 0.000 1.001 105 C CA 1.086 60.103 59.018 -0.002 0.000 2.281 105 C CB 1.005 28.528 27.740 -0.362 0.000 2.000 105 C HN 0.503 8.752 8.230 0.090 0.034 0.412 106 H N -0.260 118.786 119.070 -0.040 0.000 2.654 106 H HA 0.345 nan 4.556 nan 0.000 0.170 106 H C -1.676 173.650 175.328 -0.004 0.000 1.045 106 H CA 1.044 57.069 56.048 -0.037 0.000 1.178 106 H CB 3.701 33.437 29.762 -0.042 0.000 1.162 106 H HN 0.071 8.322 8.280 0.148 0.118 0.399 107 E N 0.000 120.252 120.200 0.087 0.000 2.725 107 E HA 0.000 nan 4.350 nan 0.000 0.291 107 E CA 0.000 56.394 56.400 -0.010 0.000 0.976 107 E CB 0.000 29.605 29.700 -0.159 0.000 0.812 107 E HN 0.000 8.468 8.360 0.180 0.000 0.440