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 1tjl_1_C DATA FIRST_RESID 7 DATA SEQUENCE RKTSSLSILA IAGVEPYQEK PGEEYMNEAQ LAHFRRILEA WRNQLRDEVD DATA SEQUENCE RTVTHMQDEA ANFPDPVDRA AQEEEFSLEL RNRDRERKLI KKIEKTLKKV DATA SEQUENCE EDEDFGYCES CGVEIGIRRL EARPTADLCI DCKTLAEIRE KQMAG 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 7 R HA 0.000 nan 4.340 nan 0.000 0.208 7 R C 0.000 176.303 176.300 0.006 0.000 0.893 7 R CA 0.000 56.106 56.100 0.009 0.000 0.921 7 R CB 0.000 30.305 30.300 0.008 0.000 0.687 8 K N 2.303 122.707 120.400 0.006 0.000 2.086 8 K HA 0.066 4.386 4.320 0.001 0.000 0.215 8 K C -0.389 176.213 176.600 0.003 0.000 1.207 8 K CA 0.545 56.835 56.287 0.005 0.000 1.206 8 K CB 0.046 32.549 32.500 0.005 0.000 1.253 8 K HN 0.340 nan 8.250 nan 0.000 0.234 9 T N -0.296 114.259 114.554 0.002 0.000 2.863 9 T HA 0.110 4.460 4.350 0.001 0.000 0.285 9 T C 1.169 175.870 174.700 0.001 0.000 1.009 9 T CA -0.744 61.357 62.100 0.001 0.000 0.989 9 T CB 1.915 70.783 68.868 0.000 0.000 1.004 9 T HN 0.184 nan 8.240 nan 0.000 0.455 10 S N 1.935 117.636 115.700 0.002 0.000 2.359 10 S HA -0.086 4.384 4.470 0.001 0.000 0.224 10 S C 1.314 175.915 174.600 0.003 0.000 1.035 10 S CA 0.933 59.134 58.200 0.003 0.000 1.018 10 S CB -0.191 63.011 63.200 0.004 0.000 0.876 10 S HN 0.885 nan 8.310 nan 0.000 0.448 11 S N 2.465 118.168 115.700 0.004 0.000 2.448 11 S HA 0.426 4.896 4.470 0.001 0.000 0.279 11 S C 0.057 174.654 174.600 -0.005 0.000 1.195 11 S CA -0.689 57.514 58.200 0.006 0.000 1.051 11 S CB -0.187 63.022 63.200 0.015 0.000 0.948 11 S HN 0.341 nan 8.310 nan 0.000 0.493 12 L N 3.038 124.253 121.223 -0.014 0.000 3.184 12 L HA -0.171 4.169 4.340 0.001 0.000 0.355 12 L C 1.884 178.730 176.870 -0.041 0.000 1.167 12 L CA 0.372 55.192 54.840 -0.034 0.000 0.816 12 L CB -0.123 41.900 42.059 -0.061 0.000 1.165 12 L HN 1.067 nan 8.230 nan 0.000 0.603 13 S N 3.657 119.337 115.700 -0.034 0.000 2.520 13 S HA -0.138 4.333 4.470 0.001 0.000 0.249 13 S C 1.558 176.123 174.600 -0.057 0.000 0.983 13 S CA 1.018 59.202 58.200 -0.028 0.000 0.958 13 S CB -0.130 63.064 63.200 -0.010 0.000 0.750 13 S HN 0.561 nan 8.310 nan 0.000 0.527 14 I N 0.504 121.006 120.570 -0.113 0.000 2.202 14 I HA -0.141 4.030 4.170 0.001 0.000 0.242 14 I C 2.212 178.235 176.117 -0.156 0.000 1.091 14 I CA 1.172 62.340 61.300 -0.220 0.000 1.368 14 I CB -0.290 37.484 38.000 -0.377 0.000 1.058 14 I HN 0.342 nan 8.210 nan 0.000 0.410 15 L N 0.342 121.510 121.223 -0.091 0.000 2.291 15 L HA -0.132 4.208 4.340 0.001 0.000 0.214 15 L C 2.708 179.566 176.870 -0.021 0.000 1.120 15 L CA 0.848 55.664 54.840 -0.039 0.000 0.799 15 L CB -0.447 41.618 42.059 0.009 0.000 0.925 15 L HN 0.231 nan 8.230 nan 0.000 0.446 16 A N 0.271 123.076 122.820 -0.024 0.000 1.898 16 A HA -0.118 4.203 4.320 0.001 0.000 0.214 16 A C 2.144 179.725 177.584 -0.004 0.000 1.183 16 A CA 0.946 52.978 52.037 -0.008 0.000 0.622 16 A CB -0.449 18.548 19.000 -0.006 0.000 0.824 16 A HN 0.283 nan 8.150 nan 0.000 0.444 17 I N 0.177 120.739 120.570 -0.014 0.000 2.151 17 I HA -0.235 3.935 4.170 0.001 0.000 0.243 17 I C 1.705 177.833 176.117 0.018 0.000 1.080 17 I CA 0.825 62.132 61.300 0.011 0.000 1.339 17 I CB -0.375 37.633 38.000 0.014 0.000 1.039 17 I HN 0.350 nan 8.210 nan 0.000 0.409 18 A N 0.265 123.083 122.820 -0.003 0.000 2.271 18 A HA 0.514 4.835 4.320 0.001 0.000 0.288 18 A C 1.066 178.656 177.584 0.009 0.000 1.094 18 A CA 0.068 52.110 52.037 0.007 0.000 0.828 18 A CB 0.365 19.357 19.000 -0.013 0.000 1.091 18 A HN 0.370 nan 8.150 nan 0.000 0.493 19 G N 0.128 108.937 108.800 0.016 0.000 3.332 19 G HA2 0.405 4.365 3.960 0.001 0.000 0.242 19 G HA3 0.405 4.365 3.960 0.001 0.000 0.242 19 G C 0.078 174.993 174.900 0.024 0.000 1.276 19 G CA 0.082 45.192 45.100 0.018 0.000 0.988 19 G HN 0.526 nan 8.290 nan 0.000 0.517 20 V N 0.012 119.942 119.914 0.028 0.000 2.644 20 V HA 0.337 4.457 4.120 0.001 0.000 0.295 20 V C -0.007 176.128 176.094 0.068 0.000 1.053 20 V CA -0.742 61.594 62.300 0.060 0.000 0.987 20 V CB 1.720 33.575 31.823 0.053 0.000 1.006 20 V HN 0.332 nan 8.190 nan 0.000 0.472 21 E N 3.620 123.872 120.200 0.087 0.000 2.207 21 E HA 0.409 4.759 4.350 0.001 0.000 0.270 21 E C -2.629 174.029 176.600 0.096 0.000 0.927 21 E CA -2.072 54.362 56.400 0.057 0.000 0.799 21 E CB 1.509 31.215 29.700 0.009 0.000 1.172 21 E HN 0.498 nan 8.360 nan 0.000 0.404 22 P HA -0.173 nan 4.420 nan 0.000 0.259 22 P C -1.006 176.307 177.300 0.021 0.000 1.163 22 P CA 0.496 63.654 63.100 0.096 0.000 0.760 22 P CB 0.023 31.757 31.700 0.057 0.000 0.762 23 Y N 3.604 123.795 120.300 -0.181 0.000 2.895 23 Y HA -0.111 4.439 4.550 0.001 0.000 0.334 23 Y C 0.678 176.449 175.900 -0.214 0.000 1.261 23 Y CA 0.345 58.182 58.100 -0.438 0.000 1.560 23 Y CB 0.223 38.265 38.460 -0.697 0.000 1.253 23 Y HN 0.353 nan 8.280 nan 0.000 0.582 24 Q N 4.083 123.458 119.800 -0.707 0.000 2.566 24 Q HA 0.179 4.519 4.340 0.001 0.000 0.221 24 Q C -0.709 175.026 176.000 -0.442 0.000 1.195 24 Q CA -0.207 55.332 55.803 -0.439 0.000 0.967 24 Q CB -0.582 27.936 28.738 -0.366 0.000 1.337 24 Q HN 0.578 nan 8.270 nan 0.000 0.553 25 E N 0.906 121.020 120.200 -0.145 0.000 2.415 25 E HA 0.156 4.506 4.350 0.001 0.000 0.260 25 E C -0.560 176.026 176.600 -0.023 0.000 1.016 25 E CA -0.418 55.996 56.400 0.023 0.000 0.924 25 E CB 0.477 30.245 29.700 0.112 0.000 0.961 25 E HN 0.056 nan 8.360 nan 0.000 0.459 26 K N 4.128 124.520 120.400 -0.012 0.000 2.126 26 K HA 0.180 4.501 4.320 0.001 0.000 0.257 26 K C -1.677 174.930 176.600 0.012 0.000 1.007 26 K CA -1.995 54.282 56.287 -0.016 0.000 0.928 26 K CB 0.307 32.796 32.500 -0.019 0.000 1.013 26 K HN 0.257 nan 8.250 nan 0.000 0.473 27 P HA -0.211 nan 4.420 nan 0.000 0.210 27 P C 0.443 177.756 177.300 0.023 0.000 1.151 27 P CA 1.702 64.809 63.100 0.011 0.000 0.949 27 P CB 0.131 31.833 31.700 0.004 0.000 0.786 28 G N -0.804 108.009 108.800 0.023 0.000 3.518 28 G HA2 0.077 4.038 3.960 0.001 0.000 0.273 28 G HA3 0.077 4.038 3.960 0.001 0.000 0.273 28 G C -0.129 174.796 174.900 0.042 0.000 1.199 28 G CA -0.242 44.876 45.100 0.030 0.000 0.899 28 G HN 0.405 nan 8.290 nan 0.000 0.533 29 E N 0.697 120.928 120.200 0.052 0.000 2.398 29 E HA 0.264 4.615 4.350 0.001 0.000 0.263 29 E C 0.017 176.666 176.600 0.081 0.000 1.046 29 E CA -0.550 55.889 56.400 0.067 0.000 0.908 29 E CB 0.660 30.412 29.700 0.087 0.000 0.963 29 E HN 0.501 nan 8.360 nan 0.000 0.431 30 E N 2.015 122.264 120.200 0.082 0.000 2.371 30 E HA -0.028 4.322 4.350 0.001 0.000 0.257 30 E C 0.000 176.686 176.600 0.143 0.000 1.134 30 E CA -0.755 55.709 56.400 0.108 0.000 0.919 30 E CB 0.417 30.174 29.700 0.096 0.000 1.025 30 E HN 0.624 nan 8.360 nan 0.000 0.438 31 Y N 2.282 122.601 120.300 0.032 0.000 2.274 31 Y HA -0.131 4.419 4.550 0.000 0.000 0.185 31 Y C 1.116 177.026 175.900 0.017 0.000 0.878 31 Y CA 1.284 59.387 58.100 0.005 0.000 0.853 31 Y CB 0.011 38.453 38.460 -0.031 0.000 0.922 31 Y HN 0.466 nan 8.280 nan 0.000 0.590 32 M N 3.024 122.353 119.600 -0.451 0.000 3.042 32 M HA 0.080 4.560 4.480 0.001 0.000 0.283 32 M C -0.682 175.569 176.300 -0.081 0.000 1.473 32 M CA 0.233 55.295 55.300 -0.397 0.000 1.583 32 M CB -1.953 30.477 32.600 -0.283 0.000 1.221 32 M HN 0.511 nan 8.290 nan 0.000 0.518 33 N N 0.441 119.093 118.700 -0.081 0.000 2.478 33 N HA 0.238 4.978 4.740 0.001 0.000 0.275 33 N C 0.654 176.151 175.510 -0.021 0.000 1.221 33 N CA -0.499 52.543 53.050 -0.014 0.000 0.979 33 N CB 0.558 39.051 38.487 0.010 0.000 1.202 33 N HN 0.346 nan 8.380 nan 0.000 0.564 34 E N -0.409 119.794 120.200 0.006 0.000 2.086 34 E HA -0.290 4.060 4.350 0.001 0.000 0.200 34 E C 1.720 178.319 176.600 -0.001 0.000 1.012 34 E CA 2.039 58.444 56.400 0.008 0.000 0.812 34 E CB -0.824 28.887 29.700 0.018 0.000 0.743 34 E HN 0.633 nan 8.360 nan 0.000 0.453 35 A N 0.870 123.697 122.820 0.012 0.000 1.930 35 A HA -0.225 4.096 4.320 0.001 0.000 0.217 35 A C 2.228 179.766 177.584 -0.076 0.000 1.175 35 A CA 1.695 53.762 52.037 0.050 0.000 0.627 35 A CB -0.441 18.652 19.000 0.156 0.000 0.815 35 A HN 0.340 nan 8.150 nan 0.000 0.443 36 Q N -0.462 119.184 119.800 -0.257 0.000 2.049 36 Q HA -0.119 4.221 4.340 0.001 0.000 0.198 36 Q C 1.982 177.807 176.000 -0.292 0.000 0.971 36 Q CA 1.519 56.977 55.803 -0.576 0.000 0.833 36 Q CB -0.463 27.968 28.738 -0.511 0.000 0.896 36 Q HN 0.737 nan 8.270 nan 0.000 0.434 37 L N -1.203 119.966 121.223 -0.090 0.000 2.291 37 L HA 0.153 4.494 4.340 0.001 0.000 0.214 37 L C 2.159 179.012 176.870 -0.029 0.000 1.120 37 L CA 1.630 56.481 54.840 0.019 0.000 0.799 37 L CB -1.108 40.990 42.059 0.066 0.000 0.925 37 L HN -0.036 nan 8.230 nan 0.000 0.446 38 A N -0.621 122.180 122.820 -0.033 0.000 1.968 38 A HA -0.202 4.118 4.320 0.001 0.000 0.217 38 A C 2.409 179.987 177.584 -0.009 0.000 1.169 38 A CA 1.381 53.411 52.037 -0.011 0.000 0.638 38 A CB -1.073 17.936 19.000 0.013 0.000 0.812 38 A HN 0.720 nan 8.150 nan 0.000 0.446 39 H N -1.584 117.375 119.070 -0.186 0.000 2.299 39 H HA -0.097 4.459 4.556 0.001 0.000 0.302 39 H C 1.810 176.983 175.328 -0.258 0.000 1.078 39 H CA 1.881 57.773 56.048 -0.261 0.000 1.323 39 H CB -0.228 29.226 29.762 -0.512 0.000 1.381 39 H HN 0.547 nan 8.280 nan 0.000 0.498 40 F N 0.573 120.412 119.950 -0.184 0.000 2.325 40 F HA -0.030 4.498 4.527 0.002 0.000 0.299 40 F C 3.060 178.682 175.800 -0.298 0.000 1.090 40 F CA 0.327 58.152 58.000 -0.292 0.000 1.392 40 F CB -0.003 38.871 39.000 -0.211 0.000 1.053 40 F HN 0.099 nan 8.300 nan 0.000 0.521 41 R N 0.653 121.105 120.500 -0.080 0.000 2.075 41 R HA -0.145 4.195 4.340 0.001 0.000 0.232 41 R C 2.578 178.849 176.300 -0.049 0.000 1.126 41 R CA 0.874 56.918 56.100 -0.093 0.000 0.963 41 R CB -0.210 30.047 30.300 -0.072 0.000 0.858 41 R HN 0.064 nan 8.270 nan 0.000 0.435 42 R N 1.358 121.831 120.500 -0.046 0.000 2.073 42 R HA -0.110 4.231 4.340 0.001 0.000 0.234 42 R C 2.101 178.390 176.300 -0.018 0.000 1.134 42 R CA 1.640 57.724 56.100 -0.026 0.000 0.952 42 R CB -0.607 29.680 30.300 -0.021 0.000 0.850 42 R HN 0.326 nan 8.270 nan 0.000 0.433 43 I N 1.075 121.615 120.570 -0.052 0.000 2.179 43 I HA -0.318 3.852 4.170 0.001 0.000 0.242 43 I C 2.436 178.599 176.117 0.076 0.000 1.088 43 I CA 1.194 62.480 61.300 -0.023 0.000 1.357 43 I CB -0.404 37.568 38.000 -0.046 0.000 1.051 43 I HN 0.120 nan 8.210 nan 0.000 0.409 44 L N 0.453 121.725 121.223 0.081 0.000 2.046 44 L HA -0.201 4.139 4.340 0.001 0.000 0.208 44 L C 2.549 179.505 176.870 0.143 0.000 1.077 44 L CA 1.549 56.486 54.840 0.162 0.000 0.747 44 L CB -0.657 41.425 42.059 0.037 0.000 0.896 44 L HN 0.273 nan 8.230 nan 0.000 0.432 45 E N 0.290 120.531 120.200 0.067 0.000 2.072 45 E HA -0.188 4.163 4.350 0.001 0.000 0.191 45 E C 2.336 178.981 176.600 0.075 0.000 0.985 45 E CA 1.133 57.562 56.400 0.048 0.000 0.801 45 E CB -0.205 29.506 29.700 0.019 0.000 0.750 45 E HN 0.486 nan 8.360 nan 0.000 0.452 46 A N 0.974 123.849 122.820 0.091 0.000 1.902 46 A HA -0.190 4.130 4.320 0.001 0.000 0.217 46 A C 1.860 179.555 177.584 0.184 0.000 1.181 46 A CA 1.179 53.277 52.037 0.102 0.000 0.623 46 A CB -0.839 18.206 19.000 0.074 0.000 0.818 46 A HN 0.443 nan 8.150 nan 0.000 0.443 47 W N 0.904 122.195 121.300 -0.015 0.000 2.355 47 W HA -0.139 4.521 4.660 0.000 0.000 0.309 47 W C 2.465 178.977 176.519 -0.013 0.000 1.206 47 W CA 1.581 58.919 57.345 -0.011 0.000 1.284 47 W CB -0.568 28.885 29.460 -0.012 0.000 1.145 47 W HN 0.390 nan 8.180 nan 0.000 0.502 48 R N 0.278 120.822 120.500 0.074 0.000 2.073 48 R HA -0.209 4.131 4.340 0.001 0.000 0.234 48 R C 1.926 178.202 176.300 -0.041 0.000 1.134 48 R CA 2.128 58.181 56.100 -0.077 0.000 0.952 48 R CB -0.704 29.566 30.300 -0.050 0.000 0.850 48 R HN 0.052 nan 8.270 nan 0.000 0.433 49 N N 0.466 119.173 118.700 0.013 0.000 2.223 49 N HA -0.191 4.550 4.740 0.001 0.000 0.185 49 N C 1.583 177.103 175.510 0.017 0.000 1.016 49 N CA 1.025 54.083 53.050 0.012 0.000 0.863 49 N CB -0.212 38.290 38.487 0.026 0.000 0.983 49 N HN 0.295 nan 8.380 nan 0.000 0.429 50 Q N 0.762 120.589 119.800 0.045 0.000 2.046 50 Q HA -0.031 4.309 4.340 0.001 0.000 0.200 50 Q C 1.948 177.956 176.000 0.013 0.000 0.975 50 Q CA 0.979 56.814 55.803 0.054 0.000 0.836 50 Q CB -0.257 28.555 28.738 0.123 0.000 0.896 50 Q HN 0.400 nan 8.270 nan 0.000 0.428 51 L N 0.218 121.419 121.223 -0.036 0.000 2.083 51 L HA -0.173 4.167 4.340 0.001 0.000 0.209 51 L C 2.734 179.565 176.870 -0.065 0.000 1.083 51 L CA 1.290 56.078 54.840 -0.087 0.000 0.752 51 L CB -0.422 41.511 42.059 -0.210 0.000 0.899 51 L HN 0.182 nan 8.230 nan 0.000 0.433 52 R N -0.107 120.359 120.500 -0.057 0.000 2.096 52 R HA -0.166 4.175 4.340 0.001 0.000 0.235 52 R C 1.818 178.104 176.300 -0.023 0.000 1.127 52 R CA 1.515 57.590 56.100 -0.042 0.000 0.968 52 R CB -0.335 29.944 30.300 -0.035 0.000 0.861 52 R HN 0.293 nan 8.270 nan 0.000 0.440 53 D N 0.295 120.689 120.400 -0.011 0.000 2.178 53 D HA -0.106 4.534 4.640 0.001 0.000 0.202 53 D C 1.841 178.141 176.300 0.001 0.000 0.974 53 D CA 0.857 54.857 54.000 -0.000 0.000 0.841 53 D CB 0.064 40.870 40.800 0.010 0.000 0.953 53 D HN 0.104 nan 8.370 nan 0.000 0.478 54 E N 0.014 120.211 120.200 -0.005 0.000 2.072 54 E HA -0.087 4.264 4.350 0.001 0.000 0.191 54 E C 2.228 178.819 176.600 -0.014 0.000 0.985 54 E CA 0.391 56.787 56.400 -0.006 0.000 0.801 54 E CB 0.005 29.698 29.700 -0.011 0.000 0.750 54 E HN 0.138 nan 8.360 nan 0.000 0.452 55 V N 2.035 121.933 119.914 -0.026 0.000 2.427 55 V HA -0.227 3.894 4.120 0.001 0.000 0.248 55 V C 1.795 177.880 176.094 -0.015 0.000 1.051 55 V CA 1.824 64.106 62.300 -0.030 0.000 1.048 55 V CB -0.400 31.399 31.823 -0.040 0.000 0.666 55 V HN 0.121 nan 8.190 nan 0.000 0.456 56 D N -0.030 120.366 120.400 -0.007 0.000 2.117 56 D HA -0.115 4.525 4.640 0.001 0.000 0.198 56 D C 2.416 178.725 176.300 0.016 0.000 0.982 56 D CA 1.096 55.097 54.000 0.003 0.000 0.828 56 D CB -0.258 40.543 40.800 0.002 0.000 0.967 56 D HN 0.378 nan 8.370 nan 0.000 0.464 57 R N 0.213 120.725 120.500 0.020 0.000 2.096 57 R HA -0.060 4.280 4.340 0.001 0.000 0.235 57 R C 2.273 178.612 176.300 0.065 0.000 1.127 57 R CA 1.317 57.442 56.100 0.041 0.000 0.968 57 R CB -0.496 29.828 30.300 0.041 0.000 0.861 57 R HN 0.165 nan 8.270 nan 0.000 0.440 58 T N 0.862 115.436 114.554 0.033 0.000 2.674 58 T HA -0.105 4.246 4.350 0.001 0.000 0.265 58 T C 2.054 176.779 174.700 0.041 0.000 1.039 58 T CA 1.411 63.523 62.100 0.021 0.000 1.150 58 T CB -0.260 68.588 68.868 -0.032 0.000 0.864 58 T HN -0.012 nan 8.240 nan 0.000 0.427 59 V N 1.516 121.444 119.914 0.023 0.000 2.332 59 V HA -0.210 3.910 4.120 0.001 0.000 0.248 59 V C 2.806 178.939 176.094 0.064 0.000 1.055 59 V CA 2.043 64.363 62.300 0.033 0.000 1.038 59 V CB -1.134 30.700 31.823 0.019 0.000 0.651 59 V HN 0.535 nan 8.190 nan 0.000 0.450 60 T N -1.603 112.986 114.554 0.059 0.000 2.746 60 T HA -0.212 4.138 4.350 0.001 0.000 0.267 60 T C 1.938 176.677 174.700 0.066 0.000 1.039 60 T CA 1.600 63.729 62.100 0.048 0.000 1.142 60 T CB -0.375 68.509 68.868 0.027 0.000 0.866 60 T HN 0.533 nan 8.240 nan 0.000 0.444 61 H N 0.829 119.912 119.070 0.023 0.000 2.353 61 H HA 0.083 4.640 4.556 0.001 0.000 0.300 61 H C 2.229 177.599 175.328 0.069 0.000 1.090 61 H CA 1.387 57.455 56.048 0.034 0.000 1.327 61 H CB -0.308 29.466 29.762 0.021 0.000 1.383 61 H HN 0.360 nan 8.280 nan 0.000 0.508 62 M N 0.142 119.900 119.600 0.263 0.000 2.149 62 M HA -0.202 4.278 4.480 0.001 0.000 0.261 62 M C 2.351 178.823 176.300 0.287 0.000 1.064 62 M CA 1.639 57.114 55.300 0.291 0.000 1.102 62 M CB -0.150 32.542 32.600 0.154 0.000 1.369 62 M HN 0.285 nan 8.290 nan 0.000 0.408 63 Q N -0.026 119.874 119.800 0.167 0.000 2.172 63 Q HA -0.134 4.207 4.340 0.001 0.000 0.200 63 Q C 1.459 177.496 176.000 0.061 0.000 0.964 63 Q CA 0.920 56.789 55.803 0.110 0.000 0.855 63 Q CB 0.092 28.870 28.738 0.068 0.000 0.918 63 Q HN 0.479 nan 8.270 nan 0.000 0.444 64 D N 0.686 121.103 120.400 0.028 0.000 2.149 64 D HA -0.136 4.504 4.640 0.001 0.000 0.201 64 D C 1.485 177.785 176.300 0.000 0.000 0.972 64 D CA 0.929 54.905 54.000 -0.040 0.000 0.835 64 D CB 0.028 40.737 40.800 -0.152 0.000 0.966 64 D HN 0.332 nan 8.370 nan 0.000 0.476 65 E N 0.852 121.110 120.200 0.097 0.000 2.106 65 E HA -0.090 4.261 4.350 0.001 0.000 0.192 65 E C 2.082 178.743 176.600 0.102 0.000 0.984 65 E CA 0.796 57.283 56.400 0.145 0.000 0.806 65 E CB -0.015 29.859 29.700 0.290 0.000 0.750 65 E HN 0.161 nan 8.360 nan 0.000 0.458 66 A N 1.217 124.092 122.820 0.092 0.000 2.015 66 A HA -0.029 4.292 4.320 0.001 0.000 0.219 66 A C 2.248 179.904 177.584 0.120 0.000 1.163 66 A CA 1.541 53.614 52.037 0.061 0.000 0.646 66 A CB -0.242 18.787 19.000 0.048 0.000 0.806 66 A HN 0.273 nan 8.150 nan 0.000 0.448 67 A N -0.575 122.258 122.820 0.020 0.000 1.911 67 A HA 0.076 4.396 4.320 0.001 0.000 0.212 67 A C 1.215 178.548 177.584 -0.419 0.000 1.189 67 A CA 0.351 52.303 52.037 -0.141 0.000 0.639 67 A CB -0.228 18.690 19.000 -0.136 0.000 0.839 67 A HN 0.444 nan 8.150 nan 0.000 0.449 68 N N 0.625 119.205 118.700 -0.200 0.000 2.411 68 N HA 0.210 4.950 4.740 0.001 0.000 0.259 68 N C -1.468 174.060 175.510 0.030 0.000 1.103 68 N CA -0.097 52.832 53.050 -0.202 0.000 0.954 68 N CB 0.099 38.536 38.487 -0.084 0.000 1.085 68 N HN 0.278 nan 8.380 nan 0.000 0.485 69 F N 5.008 124.952 119.950 -0.010 0.000 2.444 69 F HA 0.277 4.805 4.527 0.000 0.000 0.360 69 F C -1.047 174.749 175.800 -0.005 0.000 1.106 69 F CA -1.753 56.240 58.000 -0.012 0.000 1.170 69 F CB 0.784 39.775 39.000 -0.014 0.000 1.113 69 F HN 0.307 nan 8.300 nan 0.000 0.521 70 P HA 0.072 nan 4.420 nan 0.000 0.274 70 P C -0.766 176.583 177.300 0.081 0.000 1.246 70 P CA -0.453 62.710 63.100 0.105 0.000 0.795 70 P CB 1.048 32.797 31.700 0.081 0.000 1.006 71 D N 1.286 121.720 120.400 0.056 0.000 2.372 71 D HA 0.060 4.701 4.640 0.001 0.000 0.243 71 D C -1.350 174.966 176.300 0.027 0.000 1.121 71 D CA -1.184 52.840 54.000 0.040 0.000 0.898 71 D CB 0.607 41.426 40.800 0.032 0.000 1.202 71 D HN 0.170 nan 8.370 nan 0.000 0.428 72 P HA -0.216 nan 4.420 nan 0.000 0.218 72 P C 1.562 178.867 177.300 0.008 0.000 1.152 72 P CA 1.157 64.260 63.100 0.005 0.000 0.857 72 P CB 0.153 31.853 31.700 -0.000 0.000 0.787 73 V N -2.720 117.201 119.914 0.013 0.000 2.427 73 V HA -0.146 3.975 4.120 0.001 0.000 0.248 73 V C 1.349 177.453 176.094 0.017 0.000 1.051 73 V CA 2.089 64.397 62.300 0.013 0.000 1.048 73 V CB -1.358 30.474 31.823 0.014 0.000 0.666 73 V HN 0.043 nan 8.190 nan 0.000 0.456 74 D N -0.136 120.278 120.400 0.023 0.000 2.342 74 D HA 0.070 4.710 4.640 0.001 0.000 0.221 74 D C 1.992 178.312 176.300 0.033 0.000 1.101 74 D CA 0.116 54.133 54.000 0.030 0.000 0.837 74 D CB 0.122 40.943 40.800 0.036 0.000 0.938 74 D HN 0.495 nan 8.370 nan 0.000 0.508 75 R N 1.489 122.003 120.500 0.024 0.000 2.062 75 R HA -0.078 4.262 4.340 0.001 0.000 0.231 75 R C 1.923 178.235 176.300 0.021 0.000 1.136 75 R CA 1.333 57.444 56.100 0.019 0.000 0.948 75 R CB -0.155 30.146 30.300 0.001 0.000 0.845 75 R HN 0.042 nan 8.270 nan 0.000 0.430 76 A N 0.816 123.647 122.820 0.018 0.000 2.032 76 A HA -0.129 4.192 4.320 0.001 0.000 0.221 76 A C 2.291 179.895 177.584 0.033 0.000 1.165 76 A CA 1.824 53.873 52.037 0.021 0.000 0.645 76 A CB -0.571 18.439 19.000 0.016 0.000 0.807 76 A HN 0.593 nan 8.150 nan 0.000 0.453 77 A N -0.923 121.918 122.820 0.035 0.000 1.970 77 A HA -0.091 4.230 4.320 0.001 0.000 0.216 77 A C 2.148 179.768 177.584 0.060 0.000 1.170 77 A CA 1.524 53.586 52.037 0.042 0.000 0.645 77 A CB -0.416 18.607 19.000 0.038 0.000 0.816 77 A HN 0.677 nan 8.150 nan 0.000 0.447 78 Q N -0.206 119.634 119.800 0.067 0.000 2.083 78 Q HA -0.185 4.155 4.340 0.001 0.000 0.198 78 Q C 1.996 178.071 176.000 0.125 0.000 0.969 78 Q CA 1.644 57.504 55.803 0.095 0.000 0.838 78 Q CB -0.219 28.567 28.738 0.081 0.000 0.900 78 Q HN 0.752 nan 8.270 nan 0.000 0.436 79 E N 0.314 120.566 120.200 0.086 0.000 2.077 79 E HA -0.261 4.090 4.350 0.001 0.000 0.193 79 E C 1.850 178.539 176.600 0.149 0.000 0.989 79 E CA 1.276 57.740 56.400 0.107 0.000 0.800 79 E CB -0.001 29.728 29.700 0.048 0.000 0.746 79 E HN 0.469 nan 8.360 nan 0.000 0.452 80 E N 0.416 120.674 120.200 0.095 0.000 2.051 80 E HA -0.251 4.100 4.350 0.001 0.000 0.192 80 E C 2.060 178.703 176.600 0.072 0.000 0.991 80 E CA 1.456 57.900 56.400 0.072 0.000 0.799 80 E CB -0.052 29.675 29.700 0.046 0.000 0.748 80 E HN 0.341 nan 8.360 nan 0.000 0.449 81 E N -0.457 119.792 120.200 0.080 0.000 2.152 81 E HA -0.193 4.158 4.350 0.001 0.000 0.192 81 E C 1.880 178.517 176.600 0.062 0.000 0.983 81 E CA 0.660 57.090 56.400 0.051 0.000 0.818 81 E CB -0.219 29.509 29.700 0.047 0.000 0.758 81 E HN 0.325 nan 8.360 nan 0.000 0.467 82 F N 1.414 121.367 119.950 0.004 0.000 2.186 82 F HA -0.099 4.427 4.527 -0.000 0.000 0.299 82 F C 2.209 178.011 175.800 0.003 0.000 1.090 82 F CA 1.618 59.625 58.000 0.012 0.000 1.307 82 F CB -0.105 38.912 39.000 0.028 0.000 1.019 82 F HN -0.015 nan 8.300 nan 0.000 0.489 83 S N 1.114 116.859 115.700 0.074 0.000 2.383 83 S HA -0.123 4.347 4.470 0.001 0.000 0.227 83 S C 2.126 176.667 174.600 -0.098 0.000 1.026 83 S CA 1.359 59.555 58.200 -0.007 0.000 0.981 83 S CB -0.606 62.637 63.200 0.071 0.000 0.818 83 S HN 0.379 nan 8.310 nan 0.000 0.472 84 L N 1.444 122.623 121.223 -0.073 0.000 2.017 84 L HA -0.145 4.196 4.340 0.001 0.000 0.208 84 L C 2.637 179.428 176.870 -0.132 0.000 1.073 84 L CA 1.437 56.229 54.840 -0.080 0.000 0.745 84 L CB -0.780 41.246 42.059 -0.055 0.000 0.894 84 L HN 0.361 nan 8.230 nan 0.000 0.432 85 E N 0.243 120.328 120.200 -0.191 0.000 2.058 85 E HA -0.277 4.074 4.350 0.001 0.000 0.194 85 E C 2.100 178.547 176.600 -0.255 0.000 0.997 85 E CA 1.382 57.645 56.400 -0.228 0.000 0.801 85 E CB -0.256 29.276 29.700 -0.280 0.000 0.746 85 E HN 0.270 nan 8.360 nan 0.000 0.450 86 L N 1.388 122.391 121.223 -0.367 0.000 1.989 86 L HA -0.203 4.137 4.340 0.001 0.000 0.211 86 L C 2.170 178.943 176.870 -0.161 0.000 1.071 86 L CA 1.812 56.469 54.840 -0.304 0.000 0.749 86 L CB -0.274 41.576 42.059 -0.347 0.000 0.890 86 L HN -0.073 nan 8.230 nan 0.000 0.431 87 R N 0.233 120.658 120.500 -0.127 0.000 2.080 87 R HA -0.157 4.184 4.340 0.001 0.000 0.236 87 R C 2.256 178.511 176.300 -0.075 0.000 1.137 87 R CA 1.527 57.580 56.100 -0.079 0.000 0.943 87 R CB -1.770 28.495 30.300 -0.058 0.000 0.846 87 R HN 0.521 nan 8.270 nan 0.000 0.431 88 N N 0.948 119.599 118.700 -0.083 0.000 2.036 88 N HA -0.201 4.539 4.740 0.001 0.000 0.195 88 N C 1.815 177.281 175.510 -0.074 0.000 1.037 88 N CA 1.300 54.307 53.050 -0.071 0.000 0.855 88 N CB -0.311 38.131 38.487 -0.075 0.000 1.033 88 N HN 0.265 nan 8.380 nan 0.000 0.423 89 R N 0.996 121.441 120.500 -0.091 0.000 2.113 89 R HA -0.164 4.177 4.340 0.001 0.000 0.244 89 R C 1.018 177.275 176.300 -0.071 0.000 1.142 89 R CA 1.951 58.001 56.100 -0.083 0.000 0.953 89 R CB -0.269 29.972 30.300 -0.098 0.000 0.860 89 R HN 0.199 nan 8.270 nan 0.000 0.438 90 D N -0.112 120.246 120.400 -0.069 0.000 2.218 90 D HA -0.121 4.519 4.640 0.001 0.000 0.204 90 D C 2.063 178.330 176.300 -0.054 0.000 0.976 90 D CA 0.954 54.921 54.000 -0.056 0.000 0.853 90 D CB -0.091 40.680 40.800 -0.049 0.000 0.939 90 D HN 0.392 nan 8.370 nan 0.000 0.481 91 R N 0.707 121.173 120.500 -0.056 0.000 2.073 91 R HA -0.052 4.288 4.340 0.001 0.000 0.229 91 R C 2.157 178.415 176.300 -0.069 0.000 1.120 91 R CA 0.780 56.848 56.100 -0.054 0.000 0.967 91 R CB -0.173 30.099 30.300 -0.046 0.000 0.862 91 R HN 0.298 nan 8.270 nan 0.000 0.436 92 E N 0.293 120.448 120.200 -0.075 0.000 2.110 92 E HA -0.157 4.193 4.350 0.001 0.000 0.193 92 E C 2.127 178.663 176.600 -0.106 0.000 0.988 92 E CA 0.566 56.908 56.400 -0.097 0.000 0.804 92 E CB -0.032 29.616 29.700 -0.085 0.000 0.745 92 E HN 0.073 nan 8.360 nan 0.000 0.458 93 R N 1.516 121.967 120.500 -0.082 0.000 2.120 93 R HA -0.091 4.249 4.340 0.001 0.000 0.234 93 R C 1.766 178.017 176.300 -0.080 0.000 1.123 93 R CA 1.321 57.376 56.100 -0.076 0.000 0.975 93 R CB -0.044 30.222 30.300 -0.057 0.000 0.866 93 R HN 0.124 nan 8.270 nan 0.000 0.446 94 K N 0.067 120.421 120.400 -0.076 0.000 2.062 94 K HA -0.045 4.275 4.320 0.001 0.000 0.205 94 K C 2.146 178.687 176.600 -0.098 0.000 1.051 94 K CA 0.764 57.008 56.287 -0.071 0.000 0.941 94 K CB -0.156 32.311 32.500 -0.056 0.000 0.719 94 K HN 0.123 nan 8.250 nan 0.000 0.440 95 L N 1.194 122.338 121.223 -0.131 0.000 2.046 95 L HA -0.188 4.153 4.340 0.001 0.000 0.208 95 L C 2.211 178.930 176.870 -0.252 0.000 1.077 95 L CA 1.375 56.092 54.840 -0.205 0.000 0.747 95 L CB -0.184 41.718 42.059 -0.261 0.000 0.896 95 L HN 0.246 nan 8.230 nan 0.000 0.432 96 I N -0.164 120.277 120.570 -0.215 0.000 2.208 96 I HA -0.320 3.851 4.170 0.001 0.000 0.245 96 I C 2.424 178.458 176.117 -0.139 0.000 1.097 96 I CA 1.086 62.269 61.300 -0.195 0.000 1.363 96 I CB -0.263 37.652 38.000 -0.143 0.000 1.051 96 I HN 0.242 nan 8.210 nan 0.000 0.413 97 K N 0.683 121.020 120.400 -0.105 0.000 2.148 97 K HA -0.191 4.129 4.320 0.001 0.000 0.204 97 K C 1.976 178.536 176.600 -0.066 0.000 1.050 97 K CA 1.080 57.324 56.287 -0.071 0.000 0.942 97 K CB -0.349 32.118 32.500 -0.054 0.000 0.724 97 K HN 0.162 nan 8.250 nan 0.000 0.446 98 K N 1.699 122.048 120.400 -0.084 0.000 2.062 98 K HA 0.042 4.362 4.320 0.001 0.000 0.205 98 K C 1.999 178.565 176.600 -0.057 0.000 1.051 98 K CA 0.860 57.110 56.287 -0.061 0.000 0.941 98 K CB -0.254 32.204 32.500 -0.070 0.000 0.719 98 K HN 0.034 nan 8.250 nan 0.000 0.440 99 I N 1.266 121.764 120.570 -0.120 0.000 2.226 99 I HA -0.257 3.913 4.170 0.001 0.000 0.245 99 I C 2.006 178.095 176.117 -0.045 0.000 1.100 99 I CA 1.339 62.584 61.300 -0.092 0.000 1.374 99 I CB -0.383 37.501 38.000 -0.192 0.000 1.057 99 I HN 0.288 nan 8.210 nan 0.000 0.413 100 E N 1.134 121.300 120.200 -0.057 0.000 2.085 100 E HA -0.277 4.073 4.350 0.001 0.000 0.194 100 E C 2.091 178.680 176.600 -0.017 0.000 0.994 100 E CA 1.057 57.435 56.400 -0.037 0.000 0.801 100 E CB -0.424 29.252 29.700 -0.039 0.000 0.743 100 E HN 0.424 nan 8.360 nan 0.000 0.453 101 K N 1.432 121.825 120.400 -0.012 0.000 2.057 101 K HA -0.107 4.213 4.320 0.001 0.000 0.207 101 K C 1.936 178.554 176.600 0.029 0.000 1.049 101 K CA 1.594 57.886 56.287 0.008 0.000 0.931 101 K CB -0.426 32.079 32.500 0.009 0.000 0.714 101 K HN 0.035 nan 8.250 nan 0.000 0.440 102 T N 2.245 116.821 114.554 0.036 0.000 2.867 102 T HA -0.022 4.328 4.350 0.001 0.000 0.268 102 T C 1.952 176.656 174.700 0.007 0.000 1.057 102 T CA 0.998 63.140 62.100 0.070 0.000 1.136 102 T CB -0.064 68.864 68.868 0.100 0.000 0.874 102 T HN 0.160 nan 8.240 nan 0.000 0.466 103 L N 0.322 121.532 121.223 -0.022 0.000 2.275 103 L HA -0.035 4.306 4.340 0.001 0.000 0.215 103 L C 2.421 179.274 176.870 -0.028 0.000 1.119 103 L CA 1.166 55.975 54.840 -0.052 0.000 0.790 103 L CB -0.317 41.720 42.059 -0.038 0.000 0.919 103 L HN 0.253 nan 8.230 nan 0.000 0.443 104 K N -0.624 119.776 120.400 0.000 0.000 2.243 104 K HA -0.048 4.272 4.320 0.001 0.000 0.201 104 K C 1.993 178.616 176.600 0.037 0.000 1.051 104 K CA 0.425 56.720 56.287 0.013 0.000 0.970 104 K CB 0.138 32.646 32.500 0.014 0.000 0.755 104 K HN 0.108 nan 8.250 nan 0.000 0.465 105 K N 0.791 121.231 120.400 0.066 0.000 2.148 105 K HA -0.052 4.268 4.320 0.001 0.000 0.204 105 K C 2.082 178.770 176.600 0.147 0.000 1.050 105 K CA 0.897 57.262 56.287 0.130 0.000 0.942 105 K CB -0.114 32.518 32.500 0.220 0.000 0.724 105 K HN -0.017 nan 8.250 nan 0.000 0.446 106 V N 1.435 121.379 119.914 0.050 0.000 2.270 106 V HA -0.219 3.901 4.120 0.001 0.000 0.245 106 V C 2.444 178.552 176.094 0.023 0.000 1.043 106 V CA 1.879 64.170 62.300 -0.014 0.000 1.014 106 V CB -0.432 31.272 31.823 -0.197 0.000 0.645 106 V HN 0.406 nan 8.190 nan 0.000 0.447 107 E N 0.145 120.349 120.200 0.007 0.000 2.118 107 E HA -0.307 4.044 4.350 0.001 0.000 0.195 107 E C 1.716 178.333 176.600 0.029 0.000 0.992 107 E CA 1.639 58.047 56.400 0.012 0.000 0.804 107 E CB -0.139 29.564 29.700 0.005 0.000 0.741 107 E HN 0.589 nan 8.360 nan 0.000 0.458 108 D N 0.010 120.436 120.400 0.042 0.000 2.349 108 D HA -0.055 4.586 4.640 0.001 0.000 0.224 108 D C -0.242 176.094 176.300 0.060 0.000 1.029 108 D CA 0.402 54.428 54.000 0.045 0.000 0.879 108 D CB 0.069 40.895 40.800 0.044 0.000 0.906 108 D HN 0.233 nan 8.370 nan 0.000 0.528 109 E N -0.508 119.743 120.200 0.086 0.000 2.791 109 E HA -0.231 4.119 4.350 0.001 0.000 0.271 109 E C -0.541 176.135 176.600 0.127 0.000 1.044 109 E CA 0.637 57.105 56.400 0.113 0.000 0.814 109 E CB -1.058 28.688 29.700 0.075 0.000 1.400 109 E HN 0.321 nan 8.360 nan 0.000 0.423 110 D N -0.431 120.054 120.400 0.141 0.000 2.525 110 D HA 0.171 4.811 4.640 0.001 0.000 0.229 110 D C -0.568 175.859 176.300 0.213 0.000 1.202 110 D CA -0.060 54.007 54.000 0.111 0.000 0.828 110 D CB 0.190 41.031 40.800 0.067 0.000 1.008 110 D HN 0.142 nan 8.370 nan 0.000 0.493 111 F N 0.023 120.053 119.950 0.134 0.000 2.425 111 F HA 0.550 5.077 4.527 -0.000 0.000 0.331 111 F C 1.453 177.396 175.800 0.239 0.000 1.085 111 F CA 0.045 58.129 58.000 0.141 0.000 1.028 111 F CB 1.525 40.572 39.000 0.078 0.000 1.177 111 F HN 0.117 nan 8.300 nan 0.000 0.487 112 G N 2.684 110.878 108.800 -1.011 0.000 2.179 112 G HA2 -0.240 3.720 3.960 0.001 0.000 0.220 112 G HA3 -0.240 3.720 3.960 0.001 0.000 0.220 112 G C -0.785 173.935 174.900 -0.300 0.000 0.990 112 G CA -0.013 44.656 45.100 -0.718 0.000 0.646 112 G HN 0.666 nan 8.290 nan 0.000 0.517 113 Y N -0.427 119.783 120.300 -0.149 0.000 2.562 113 Y HA 0.681 5.231 4.550 0.000 0.000 0.343 113 Y C 1.047 176.893 175.900 -0.090 0.000 1.025 113 Y CA -1.366 56.693 58.100 -0.069 0.000 1.082 113 Y CB 1.078 39.528 38.460 -0.017 0.000 1.264 113 Y HN 0.347 nan 8.280 nan 0.000 0.478 114 C N 2.012 121.357 119.300 0.075 0.000 2.653 114 C HA 0.064 4.524 4.460 0.001 0.000 0.421 114 C C 1.786 176.800 174.990 0.040 0.000 1.334 114 C CA 0.097 59.129 59.018 0.024 0.000 1.885 114 C CB -0.426 27.315 27.740 0.003 0.000 2.645 114 C HN 1.058 nan 8.230 nan 0.000 0.601 115 E N 1.819 122.032 120.200 0.021 0.000 2.285 115 E HA -0.063 4.287 4.350 0.001 0.000 0.194 115 E C 2.124 178.731 176.600 0.012 0.000 0.997 115 E CA 1.041 57.452 56.400 0.019 0.000 0.845 115 E CB 0.249 29.959 29.700 0.016 0.000 0.782 115 E HN 0.817 nan 8.360 nan 0.000 0.491 116 S N -0.798 114.907 115.700 0.008 0.000 2.341 116 S HA -0.023 4.447 4.470 0.001 0.000 0.216 116 S C 0.865 175.468 174.600 0.004 0.000 1.034 116 S CA 0.600 58.803 58.200 0.004 0.000 0.964 116 S CB -0.061 63.139 63.200 0.001 0.000 0.882 116 S HN 0.503 nan 8.310 nan 0.000 0.469 117 C N 0.633 119.937 119.300 0.006 0.000 2.454 117 C HA 0.884 5.345 4.460 0.001 0.000 0.336 117 C C 1.922 176.925 174.990 0.022 0.000 1.189 117 C CA -0.386 58.636 59.018 0.007 0.000 1.877 117 C CB 0.508 28.248 27.740 0.001 0.000 2.348 117 C HN 0.493 nan 8.230 nan 0.000 0.508 118 G N 1.562 110.377 108.800 0.025 0.000 2.586 118 G HA2 0.080 4.041 3.960 0.001 0.000 0.215 118 G HA3 0.080 4.041 3.960 0.001 0.000 0.215 118 G C 0.657 175.637 174.900 0.134 0.000 1.128 118 G CA 0.463 45.595 45.100 0.054 0.000 0.774 118 G HN 0.877 nan 8.290 nan 0.000 0.543 119 V N 1.521 121.475 119.914 0.066 0.000 2.975 119 V HA -0.038 4.082 4.120 0.001 0.000 0.300 119 V C 0.722 176.807 176.094 -0.015 0.000 1.186 119 V CA 0.319 62.630 62.300 0.018 0.000 1.311 119 V CB 0.559 32.360 31.823 -0.037 0.000 0.917 119 V HN 0.671 nan 8.190 nan 0.000 0.512 120 E N 4.589 124.645 120.200 -0.240 0.000 2.331 120 E HA 0.495 4.845 4.350 0.001 0.000 0.272 120 E C -0.855 175.503 176.600 -0.403 0.000 1.036 120 E CA -0.631 55.386 56.400 -0.639 0.000 0.864 120 E CB 1.036 29.907 29.700 -1.380 0.000 1.035 120 E HN 0.501 nan 8.360 nan 0.000 0.408 121 I N 1.799 122.193 120.570 -0.292 0.000 2.472 121 I HA 0.213 4.384 4.170 0.001 0.000 0.290 121 I C 1.103 177.163 176.117 -0.095 0.000 1.016 121 I CA -0.573 60.626 61.300 -0.168 0.000 1.348 121 I CB 1.055 38.952 38.000 -0.172 0.000 1.417 121 I HN 0.668 nan 8.210 nan 0.000 0.521 122 G N 4.681 113.445 108.800 -0.060 0.000 2.464 122 G HA2 0.090 4.050 3.960 0.001 0.000 0.231 122 G HA3 0.090 4.050 3.960 0.001 0.000 0.231 122 G C 0.901 175.881 174.900 0.134 0.000 1.267 122 G CA -0.236 44.880 45.100 0.026 0.000 0.863 122 G HN 0.714 nan 8.290 nan 0.000 0.559 123 I N 1.066 121.783 120.570 0.245 0.000 2.202 123 I HA -0.136 4.034 4.170 0.001 0.000 0.242 123 I C 2.912 179.266 176.117 0.395 0.000 1.091 123 I CA 0.981 62.508 61.300 0.378 0.000 1.368 123 I CB -0.228 37.937 38.000 0.276 0.000 1.058 123 I HN 0.503 nan 8.210 nan 0.000 0.410 124 R N 0.469 121.111 120.500 0.237 0.000 2.148 124 R HA -0.144 4.196 4.340 0.001 0.000 0.227 124 R C 2.371 178.753 176.300 0.137 0.000 1.103 124 R CA 0.942 57.160 56.100 0.196 0.000 0.983 124 R CB -0.323 30.050 30.300 0.123 0.000 0.874 124 R HN 0.331 nan 8.270 nan 0.000 0.451 125 R N 1.030 121.580 120.500 0.084 0.000 2.090 125 R HA -0.020 4.320 4.340 0.001 0.000 0.228 125 R C 2.026 178.303 176.300 -0.038 0.000 1.110 125 R CA 0.923 57.031 56.100 0.013 0.000 0.973 125 R CB -0.140 30.150 30.300 -0.016 0.000 0.869 125 R HN 0.139 nan 8.270 nan 0.000 0.440 126 L N 0.405 121.575 121.223 -0.088 0.000 2.291 126 L HA -0.059 4.281 4.340 0.001 0.000 0.214 126 L C 1.883 178.586 176.870 -0.278 0.000 1.120 126 L CA 1.183 55.798 54.840 -0.375 0.000 0.799 126 L CB -0.189 41.323 42.059 -0.911 0.000 0.925 126 L HN 0.313 nan 8.230 nan 0.000 0.446 127 E N -0.083 120.230 120.200 0.188 0.000 2.208 127 E HA -0.139 4.211 4.350 0.001 0.000 0.193 127 E C 2.211 178.841 176.600 0.050 0.000 0.988 127 E CA 0.878 57.489 56.400 0.352 0.000 0.828 127 E CB 0.020 29.960 29.700 0.399 0.000 0.763 127 E HN 0.494 nan 8.360 nan 0.000 0.478 128 A N 1.067 123.883 122.820 -0.007 0.000 1.855 128 A HA 0.005 4.325 4.320 0.001 0.000 0.213 128 A C 1.606 179.096 177.584 -0.157 0.000 1.195 128 A CA 0.696 52.692 52.037 -0.068 0.000 0.610 128 A CB 0.171 19.150 19.000 -0.034 0.000 0.837 128 A HN 0.005 nan 8.150 nan 0.000 0.444 129 R N -0.034 120.379 120.500 -0.146 0.000 2.629 129 R HA 0.225 4.565 4.340 0.001 0.000 0.275 129 R C -2.387 173.835 176.300 -0.130 0.000 1.719 129 R CA -1.531 54.474 56.100 -0.158 0.000 1.472 129 R CB 1.226 31.494 30.300 -0.052 0.000 1.237 129 R HN 0.200 nan 8.270 nan 0.000 0.589 130 P HA -0.116 nan 4.420 nan 0.000 0.226 130 P C 0.482 177.866 177.300 0.140 0.000 1.146 130 P CA 1.202 64.239 63.100 -0.106 0.000 0.773 130 P CB 0.276 31.911 31.700 -0.108 0.000 0.772 131 T N -3.014 111.657 114.554 0.195 0.000 3.107 131 T HA 0.399 4.749 4.350 0.001 0.000 0.249 131 T C 1.046 175.827 174.700 0.135 0.000 1.096 131 T CA -0.243 62.004 62.100 0.245 0.000 1.012 131 T CB -0.402 68.673 68.868 0.346 0.000 0.977 131 T HN 0.106 nan 8.240 nan 0.000 0.527 132 A N 1.758 124.612 122.820 0.056 0.000 2.546 132 A HA 0.238 4.558 4.320 0.001 0.000 0.243 132 A C 0.611 178.188 177.584 -0.011 0.000 1.063 132 A CA -0.136 51.902 52.037 0.001 0.000 0.757 132 A CB -0.044 18.921 19.000 -0.058 0.000 0.991 132 A HN 0.363 nan 8.150 nan 0.000 0.503 133 D N 1.033 121.434 120.400 0.002 0.000 2.380 133 D HA 0.256 4.897 4.640 0.001 0.000 0.212 133 D C 0.115 176.409 176.300 -0.010 0.000 1.021 133 D CA 0.495 54.496 54.000 0.003 0.000 0.884 133 D CB 0.139 40.950 40.800 0.018 0.000 1.001 133 D HN 0.503 nan 8.370 nan 0.000 0.506 134 L N 0.580 121.793 121.223 -0.016 0.000 2.323 134 L HA 0.490 4.830 4.340 0.001 0.000 0.265 134 L C 0.027 176.877 176.870 -0.032 0.000 1.012 134 L CA -1.353 53.476 54.840 -0.018 0.000 0.820 134 L CB 1.951 44.004 42.059 -0.009 0.000 1.334 134 L HN 0.112 nan 8.230 nan 0.000 0.427 135 C N -0.561 118.719 119.300 -0.033 0.000 2.403 135 C HA 0.415 4.875 4.460 0.001 0.000 0.361 135 C C 1.909 176.880 174.990 -0.033 0.000 1.274 135 C CA -0.681 58.310 59.018 -0.044 0.000 2.433 135 C CB 0.064 27.775 27.740 -0.048 0.000 2.323 135 C HN 0.832 nan 8.230 nan 0.000 0.614 136 I N 0.873 121.422 120.570 -0.035 0.000 2.264 136 I HA -0.185 3.985 4.170 0.001 0.000 0.248 136 I C 2.107 178.212 176.117 -0.020 0.000 1.111 136 I CA 1.832 63.117 61.300 -0.025 0.000 1.382 136 I CB -0.622 37.364 38.000 -0.024 0.000 1.060 136 I HN 0.716 nan 8.210 nan 0.000 0.418 137 D N 0.774 121.160 120.400 -0.022 0.000 2.084 137 D HA -0.145 4.496 4.640 0.001 0.000 0.196 137 D C 2.325 178.617 176.300 -0.013 0.000 0.985 137 D CA 1.545 55.535 54.000 -0.017 0.000 0.826 137 D CB -0.285 40.504 40.800 -0.019 0.000 0.978 137 D HN 0.405 nan 8.370 nan 0.000 0.456 138 C N 1.321 120.613 119.300 -0.014 0.000 2.425 138 C HA -0.060 4.400 4.460 0.001 0.000 0.277 138 C C 2.520 177.505 174.990 -0.008 0.000 1.280 138 C CA 0.110 59.122 59.018 -0.010 0.000 1.744 138 C CB -0.515 27.220 27.740 -0.009 0.000 1.989 138 C HN 0.295 nan 8.230 nan 0.000 0.491 139 K N 1.146 121.541 120.400 -0.010 0.000 2.026 139 K HA -0.137 4.183 4.320 0.001 0.000 0.208 139 K C 1.890 178.487 176.600 -0.005 0.000 1.048 139 K CA 2.151 58.433 56.287 -0.007 0.000 0.929 139 K CB -0.835 31.659 32.500 -0.009 0.000 0.713 139 K HN 0.453 nan 8.250 nan 0.000 0.439 140 T N 2.315 116.865 114.554 -0.007 0.000 2.777 140 T HA -0.151 4.199 4.350 0.001 0.000 0.266 140 T C 1.872 176.569 174.700 -0.005 0.000 1.040 140 T CA 1.181 63.278 62.100 -0.006 0.000 1.141 140 T CB -0.251 68.613 68.868 -0.007 0.000 0.868 140 T HN 0.126 nan 8.240 nan 0.000 0.444 141 L N 1.348 122.568 121.223 -0.005 0.000 2.042 141 L HA -0.021 4.320 4.340 0.001 0.000 0.210 141 L C 2.642 179.511 176.870 -0.003 0.000 1.076 141 L CA 1.822 56.659 54.840 -0.005 0.000 0.749 141 L CB -0.896 41.160 42.059 -0.005 0.000 0.893 141 L HN 0.248 nan 8.230 nan 0.000 0.432 142 A N -0.890 121.928 122.820 -0.003 0.000 1.902 142 A HA -0.237 4.083 4.320 0.001 0.000 0.217 142 A C 2.148 179.732 177.584 -0.001 0.000 1.181 142 A CA 1.866 53.903 52.037 -0.001 0.000 0.623 142 A CB -0.623 18.377 19.000 -0.001 0.000 0.818 142 A HN 0.608 nan 8.150 nan 0.000 0.443 143 E N -0.403 119.797 120.200 -0.001 0.000 2.153 143 E HA -0.150 4.200 4.350 0.001 0.000 0.194 143 E C 1.822 178.422 176.600 -0.000 0.000 0.988 143 E CA 1.008 57.407 56.400 -0.000 0.000 0.811 143 E CB -0.209 29.491 29.700 -0.000 0.000 0.746 143 E HN 0.550 nan 8.360 nan 0.000 0.466 144 I N 0.983 121.552 120.570 -0.001 0.000 2.233 144 I HA -0.186 3.985 4.170 0.001 0.000 0.243 144 I C 2.286 178.402 176.117 -0.001 0.000 1.093 144 I CA 1.254 62.553 61.300 -0.001 0.000 1.380 144 I CB -1.073 36.926 38.000 -0.002 0.000 1.067 144 I HN 0.052 nan 8.210 nan 0.000 0.413 145 R N 0.468 120.967 120.500 -0.001 0.000 2.103 145 R HA -0.186 4.154 4.340 0.001 0.000 0.242 145 R C 2.208 178.507 176.300 -0.000 0.000 1.142 145 R CA 1.223 57.322 56.100 -0.001 0.000 0.960 145 R CB -0.246 30.054 30.300 -0.001 0.000 0.858 145 R HN 0.428 nan 8.270 nan 0.000 0.439 146 E N 1.054 121.254 120.200 -0.000 0.000 2.033 146 E HA -0.230 4.120 4.350 0.001 0.000 0.199 146 E C 1.850 178.450 176.600 0.000 0.000 1.011 146 E CA 1.556 57.956 56.400 0.000 0.000 0.815 146 E CB -0.019 29.681 29.700 0.001 0.000 0.755 146 E HN 0.339 nan 8.360 nan 0.000 0.451 147 K N 0.247 120.647 120.400 0.000 0.000 2.211 147 K HA -0.195 4.125 4.320 0.001 0.000 0.204 147 K C 2.207 178.807 176.600 0.000 0.000 1.047 147 K CA 1.238 57.525 56.287 0.000 0.000 0.935 147 K CB -0.136 32.364 32.500 0.000 0.000 0.728 147 K HN 0.271 nan 8.250 nan 0.000 0.452 148 Q N -0.066 119.734 119.800 -0.000 0.000 2.165 148 Q HA 0.128 4.468 4.340 0.001 0.000 0.197 148 Q C 2.090 178.090 176.000 -0.000 0.000 0.952 148 Q CA 0.569 56.372 55.803 -0.000 0.000 0.848 148 Q CB 0.127 28.865 28.738 -0.001 0.000 0.931 148 Q HN 0.247 nan 8.270 nan 0.000 0.470 149 M N 0.115 119.715 119.600 -0.000 0.000 2.394 149 M HA -0.040 4.440 4.480 0.001 0.000 0.264 149 M C 1.871 178.171 176.300 0.000 0.000 1.073 149 M CA 0.795 56.095 55.300 -0.000 0.000 1.111 149 M CB -0.067 32.533 32.600 -0.000 0.000 1.401 149 M HN 0.242 nan 8.290 nan 0.000 0.448 150 A N 0.392 123.212 122.820 0.000 0.000 1.908 150 A HA 0.318 4.638 4.320 0.001 0.000 0.217 150 A C 1.500 179.084 177.584 0.000 0.000 1.378 150 A CA 0.808 52.846 52.037 0.000 0.000 0.613 150 A CB -1.361 17.639 19.000 0.001 0.000 1.053 150 A HN 0.411 nan 8.150 nan 0.000 0.484 151 G N 0.000 108.800 108.800 0.000 0.000 5.446 151 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 151 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 151 G CA 0.000 45.100 45.100 0.000 0.000 0.502 151 G HN 0.000 nan 8.290 nan 0.000 0.925