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 3bdb_1_D DATA FIRST_RESID 3 DATA SEQUENCE IKELHVKTVK RGENVTMECS MSKVTNKNNL AWYRQSFGKV PQYFVRYYSS DATA SEQUENCE NSGYKFAEGF KDSRFSMTVN DQKFDLNIIG AREDDGGEYF CGEVEGIIIK DATA SEQUENCE FTSGTRLQFE GSNEGSKSSD GEGSSC 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 3 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 176.129 176.117 0.020 0.000 1.063 3 I CA 0.000 61.306 61.300 0.010 0.000 1.566 3 I CB 0.000 38.004 38.000 0.007 0.000 1.214 4 K N 5.833 126.249 120.400 0.027 0.000 2.572 4 K HA 0.473 4.787 4.320 -0.009 0.000 0.244 4 K C -0.936 175.698 176.600 0.057 0.000 0.965 4 K CA -0.410 55.903 56.287 0.043 0.000 0.943 4 K CB 0.834 33.364 32.500 0.049 0.000 1.154 4 K HN 0.482 nan 8.250 nan 0.000 0.447 5 E N 2.825 123.061 120.200 0.061 0.000 2.492 5 E HA -0.109 4.236 4.350 -0.009 0.000 0.266 5 E C 0.228 176.894 176.600 0.110 0.000 1.047 5 E CA -0.125 56.319 56.400 0.074 0.000 0.968 5 E CB 0.416 30.158 29.700 0.071 0.000 0.960 5 E HN 0.304 nan 8.360 nan 0.000 0.452 6 L N 1.503 122.801 121.223 0.125 0.000 2.473 6 L HA -0.029 4.306 4.340 -0.009 0.000 0.265 6 L C 0.403 177.389 176.870 0.193 0.000 1.243 6 L CA 0.691 55.637 54.840 0.178 0.000 0.822 6 L CB -0.250 41.916 42.059 0.177 0.000 1.101 6 L HN 0.530 nan 8.230 nan 0.000 0.507 7 H N -0.147 118.998 119.070 0.124 0.000 2.488 7 H HA 0.483 5.034 4.556 -0.009 0.000 0.322 7 H C -1.050 174.327 175.328 0.082 0.000 1.078 7 H CA -0.767 55.338 56.048 0.095 0.000 1.260 7 H CB 0.959 30.781 29.762 0.100 0.000 1.425 7 H HN 0.228 nan 8.280 nan 0.000 0.471 8 V N 6.527 126.216 119.914 -0.375 0.000 2.389 8 V HA 0.125 4.239 4.120 -0.009 0.000 0.264 8 V C 0.316 176.115 176.094 -0.490 0.000 1.049 8 V CA -0.391 61.726 62.300 -0.305 0.000 0.932 8 V CB 0.249 31.968 31.823 -0.174 0.000 1.011 8 V HN 0.730 nan 8.190 nan 0.000 0.475 9 K N 3.590 123.830 120.400 -0.267 0.000 2.478 9 K HA 0.385 4.700 4.320 -0.009 0.000 0.236 9 K C -0.065 176.438 176.600 -0.161 0.000 1.021 9 K CA -0.223 55.958 56.287 -0.176 0.000 1.010 9 K CB 0.692 33.187 32.500 -0.009 0.000 1.331 9 K HN 0.696 nan 8.250 nan 0.000 0.470 10 T N 2.028 116.488 114.554 -0.157 0.000 2.897 10 T HA 0.347 4.691 4.350 -0.009 0.000 0.294 10 T C -0.848 173.732 174.700 -0.201 0.000 1.004 10 T CA -0.335 61.664 62.100 -0.169 0.000 1.106 10 T CB 1.282 70.085 68.868 -0.108 0.000 0.949 10 T HN 0.298 nan 8.240 nan 0.000 0.520 11 V N 2.448 122.182 119.914 -0.300 0.000 3.232 11 V HA 0.545 4.660 4.120 -0.009 0.000 0.303 11 V C -1.098 174.872 176.094 -0.206 0.000 1.311 11 V CA -0.913 61.202 62.300 -0.309 0.000 1.061 11 V CB 2.796 34.324 31.823 -0.492 0.000 1.085 11 V HN 0.749 nan 8.190 nan 0.000 0.447 12 K N 0.774 121.136 120.400 -0.062 0.000 2.295 12 K HA 0.599 4.913 4.320 -0.009 0.000 0.239 12 K C -0.755 175.948 176.600 0.173 0.000 0.991 12 K CA -1.005 55.327 56.287 0.074 0.000 0.845 12 K CB 1.863 34.383 32.500 0.033 0.000 1.197 12 K HN 0.532 nan 8.250 nan 0.000 0.441 13 R N 0.125 120.748 120.500 0.205 0.000 2.343 13 R HA 0.111 4.446 4.340 -0.009 0.000 0.326 13 R C 0.516 176.870 176.300 0.090 0.000 1.055 13 R CA 1.412 57.619 56.100 0.179 0.000 0.961 13 R CB -0.157 30.193 30.300 0.084 0.000 0.978 13 R HN 0.918 nan 8.270 nan 0.000 0.443 14 G N 2.735 111.585 108.800 0.083 0.000 2.278 14 G HA2 -0.278 3.676 3.960 -0.009 0.000 0.210 14 G HA3 -0.278 3.676 3.960 -0.009 0.000 0.210 14 G C 0.128 175.034 174.900 0.009 0.000 1.000 14 G CA -0.002 45.115 45.100 0.029 0.000 0.635 14 G HN 0.640 nan 8.290 nan 0.000 0.495 15 E N 1.074 121.283 120.200 0.014 0.000 2.521 15 E HA 0.133 4.478 4.350 -0.009 0.000 0.270 15 E C -0.137 176.440 176.600 -0.038 0.000 1.082 15 E CA 0.217 56.607 56.400 -0.017 0.000 0.997 15 E CB 0.179 29.860 29.700 -0.031 0.000 0.990 15 E HN 0.364 nan 8.360 nan 0.000 0.458 16 N N 1.808 120.476 118.700 -0.054 0.000 2.456 16 N HA 0.275 5.009 4.740 -0.009 0.000 0.288 16 N C -1.035 174.423 175.510 -0.087 0.000 1.059 16 N CA -0.438 52.565 53.050 -0.078 0.000 0.946 16 N CB 1.753 40.196 38.487 -0.075 0.000 1.150 16 N HN 0.329 nan 8.380 nan 0.000 0.479 17 V N -0.946 118.900 119.914 -0.115 0.000 2.604 17 V HA 0.677 4.791 4.120 -0.009 0.000 0.305 17 V C 0.077 176.087 176.094 -0.141 0.000 1.043 17 V CA -0.564 61.665 62.300 -0.118 0.000 0.888 17 V CB 1.695 33.439 31.823 -0.132 0.000 0.995 17 V HN 0.468 nan 8.190 nan 0.000 0.429 18 T N 6.351 120.834 114.554 -0.118 0.000 2.823 18 T HA 0.702 5.046 4.350 -0.009 0.000 0.279 18 T C -0.371 174.248 174.700 -0.136 0.000 0.998 18 T CA -0.315 61.700 62.100 -0.141 0.000 0.994 18 T CB 1.242 70.049 68.868 -0.101 0.000 0.960 18 T HN 0.769 nan 8.240 nan 0.000 0.448 19 M N 2.937 122.404 119.600 -0.222 0.000 2.294 19 M HA 0.373 4.847 4.480 -0.009 0.000 0.335 19 M C -0.031 176.290 176.300 0.035 0.000 1.079 19 M CA -0.688 54.521 55.300 -0.152 0.000 0.982 19 M CB 1.781 34.201 32.600 -0.300 0.000 1.651 19 M HN 0.395 nan 8.290 nan 0.000 0.437 20 E N 1.802 122.120 120.200 0.197 0.000 2.229 20 E HA 0.252 4.596 4.350 -0.009 0.000 0.283 20 E C -1.210 175.682 176.600 0.486 0.000 1.030 20 E CA -0.285 56.271 56.400 0.260 0.000 0.836 20 E CB 1.975 31.735 29.700 0.100 0.000 1.068 20 E HN 0.623 nan 8.360 nan 0.000 0.401 21 C N 3.331 122.955 119.300 0.540 0.000 2.345 21 C HA 0.318 4.773 4.460 -0.009 0.000 0.323 21 C C 0.580 175.705 174.990 0.225 0.000 1.276 21 C CA -0.504 58.690 59.018 0.293 0.000 1.543 21 C CB 0.518 28.369 27.740 0.185 0.000 2.211 21 C HN 0.774 nan 8.230 nan 0.000 0.493 22 S N 7.163 122.939 115.700 0.126 0.000 2.481 22 S HA 0.188 4.652 4.470 -0.009 0.000 0.276 22 S C 1.317 175.959 174.600 0.070 0.000 1.247 22 S CA -0.403 57.853 58.200 0.093 0.000 1.053 22 S CB 0.615 63.849 63.200 0.056 0.000 0.925 22 S HN 0.804 nan 8.310 nan 0.000 0.491 23 M N 4.283 123.932 119.600 0.082 0.000 2.110 23 M HA -0.091 4.383 4.480 -0.009 0.000 0.257 23 M C 1.488 177.784 176.300 -0.007 0.000 1.071 23 M CA 1.564 56.886 55.300 0.037 0.000 1.096 23 M CB -2.201 30.431 32.600 0.053 0.000 1.300 23 M HN 0.978 nan 8.290 nan 0.000 0.411 24 S N 1.264 116.967 115.700 0.005 0.000 2.642 24 S HA -0.060 4.404 4.470 -0.009 0.000 0.308 24 S C 0.929 175.516 174.600 -0.023 0.000 1.255 24 S CA 0.747 58.942 58.200 -0.008 0.000 1.057 24 S CB 0.198 63.399 63.200 0.002 0.000 0.785 24 S HN 0.483 nan 8.310 nan 0.000 0.500 25 K N 0.111 120.490 120.400 -0.036 0.000 3.548 25 K HA -0.141 4.173 4.320 -0.009 0.000 0.296 25 K C -0.269 176.294 176.600 -0.062 0.000 1.324 25 K CA 0.859 57.121 56.287 -0.042 0.000 0.976 25 K CB -1.817 30.666 32.500 -0.028 0.000 1.294 25 K HN 0.673 nan 8.250 nan 0.000 0.464 26 V N 1.965 121.832 119.914 -0.079 0.000 2.557 26 V HA -0.099 4.015 4.120 -0.009 0.000 0.301 26 V C 1.856 177.882 176.094 -0.113 0.000 1.026 26 V CA 1.284 63.514 62.300 -0.117 0.000 1.137 26 V CB 1.270 32.996 31.823 -0.161 0.000 0.917 26 V HN 0.304 nan 8.190 nan 0.000 0.484 27 T N 3.390 117.875 114.554 -0.115 0.000 2.643 27 T HA -0.078 4.266 4.350 -0.009 0.000 0.256 27 T C 1.079 175.708 174.700 -0.120 0.000 1.061 27 T CA 1.533 63.572 62.100 -0.102 0.000 1.163 27 T CB -0.136 68.677 68.868 -0.091 0.000 0.865 27 T HN 0.686 nan 8.240 nan 0.000 0.407 28 N N 1.434 120.050 118.700 -0.141 0.000 2.790 28 N HA 0.111 4.846 4.740 -0.009 0.000 0.256 28 N C -0.563 174.821 175.510 -0.210 0.000 1.409 28 N CA -0.440 52.522 53.050 -0.147 0.000 0.799 28 N CB 0.307 38.731 38.487 -0.105 0.000 1.170 28 N HN 0.297 nan 8.380 nan 0.000 0.507 29 K N 0.710 120.920 120.400 -0.317 0.000 3.319 29 K HA 0.134 4.448 4.320 -0.009 0.000 0.296 29 K C -0.105 176.114 176.600 -0.635 0.000 0.916 29 K CA 0.166 56.128 56.287 -0.541 0.000 1.103 29 K CB -0.581 31.479 32.500 -0.733 0.000 1.142 29 K HN 0.313 nan 8.250 nan 0.000 0.416 30 N N 0.688 119.234 118.700 -0.257 0.000 2.325 30 N HA -0.005 4.730 4.740 -0.009 0.000 0.182 30 N C -0.199 175.308 175.510 -0.004 0.000 1.088 30 N CA 0.073 53.097 53.050 -0.043 0.000 0.879 30 N CB 0.362 38.851 38.487 0.003 0.000 0.983 30 N HN 0.354 nan 8.380 nan 0.000 0.471 31 N N 0.651 119.306 118.700 -0.074 0.000 2.610 31 N HA 0.164 4.899 4.740 -0.009 0.000 0.309 31 N C -1.529 173.950 175.510 -0.051 0.000 1.536 31 N CA -0.186 52.846 53.050 -0.030 0.000 0.954 31 N CB 0.683 39.139 38.487 -0.053 0.000 1.310 31 N HN 0.010 nan 8.380 nan 0.000 0.502 32 L N 1.429 122.602 121.223 -0.083 0.000 2.362 32 L HA 0.818 5.152 4.340 -0.009 0.000 0.275 32 L C -1.143 175.671 176.870 -0.094 0.000 0.998 32 L CA -0.779 53.924 54.840 -0.228 0.000 0.820 32 L CB 1.440 43.141 42.059 -0.596 0.000 1.270 32 L HN 0.087 nan 8.230 nan 0.000 0.415 33 A N 3.546 126.407 122.820 0.068 0.000 2.549 33 A HA 0.689 5.004 4.320 -0.009 0.000 0.297 33 A C -1.885 175.930 177.584 0.384 0.000 1.061 33 A CA -0.606 51.612 52.037 0.302 0.000 0.690 33 A CB 0.574 19.776 19.000 0.337 0.000 1.287 33 A HN 0.676 nan 8.150 nan 0.000 0.402 34 W N -0.085 121.466 121.300 0.419 0.000 2.253 34 W HA 0.659 5.314 4.660 -0.008 0.000 0.348 34 W C -0.671 176.005 176.519 0.261 0.000 1.229 34 W CA 0.701 58.305 57.345 0.432 0.000 1.335 34 W CB 0.824 30.482 29.460 0.329 0.000 1.165 34 W HN 0.597 nan 8.180 nan 0.000 0.631 35 Y N 0.397 121.054 120.300 0.595 0.000 2.534 35 Y HA 0.452 4.996 4.550 -0.010 0.000 0.345 35 Y C -0.221 175.697 175.900 0.030 0.000 1.031 35 Y CA -1.747 56.552 58.100 0.331 0.000 1.022 35 Y CB 2.031 40.730 38.460 0.398 0.000 1.292 35 Y HN 0.260 nan 8.280 nan 0.000 0.459 36 R N 1.830 122.247 120.500 -0.139 0.000 2.670 36 R HA 0.484 4.819 4.340 -0.009 0.000 0.289 36 R C -1.379 174.606 176.300 -0.526 0.000 0.965 36 R CA -0.644 55.035 56.100 -0.700 0.000 0.899 36 R CB 1.768 31.417 30.300 -1.085 0.000 1.173 36 R HN 0.854 nan 8.270 nan 0.000 0.456 37 Q N 2.938 122.348 119.800 -0.650 0.000 3.244 37 Q HA 0.176 4.510 4.340 -0.009 0.000 0.249 37 Q C -1.228 174.596 176.000 -0.293 0.000 0.951 37 Q CA -0.293 55.308 55.803 -0.337 0.000 0.740 37 Q CB 1.220 29.858 28.738 -0.167 0.000 1.334 37 Q HN 0.796 nan 8.270 nan 0.000 0.448 38 S N 2.353 117.896 115.700 -0.262 0.000 3.566 38 S HA -0.177 4.288 4.470 -0.009 0.000 0.426 38 S C 0.238 174.834 174.600 -0.008 0.000 1.154 38 S CA 0.330 58.472 58.200 -0.096 0.000 0.946 38 S CB -0.380 62.781 63.200 -0.066 0.000 0.666 38 S HN 0.539 nan 8.310 nan 0.000 0.494 39 F N 3.257 123.168 119.950 -0.066 0.000 2.637 39 F HA 0.247 4.767 4.527 -0.012 0.000 0.372 39 F C 1.473 177.260 175.800 -0.021 0.000 1.107 39 F CA 1.231 59.214 58.000 -0.030 0.000 1.325 39 F CB -0.200 38.796 39.000 -0.006 0.000 1.016 39 F HN 0.878 nan 8.300 nan 0.000 0.593 40 G N 3.274 111.448 108.800 -1.044 0.000 2.205 40 G HA2 -0.307 3.647 3.960 -0.009 0.000 0.269 40 G HA3 -0.307 3.647 3.960 -0.009 0.000 0.269 40 G C 0.338 175.067 174.900 -0.286 0.000 0.977 40 G CA 0.579 45.227 45.100 -0.753 0.000 0.652 40 G HN 0.656 nan 8.290 nan 0.000 0.539 41 K N -0.288 119.999 120.400 -0.188 0.000 2.123 41 K HA 0.677 4.992 4.320 -0.009 0.000 0.248 41 K C -0.190 176.363 176.600 -0.078 0.000 0.969 41 K CA -0.817 55.410 56.287 -0.099 0.000 0.882 41 K CB 2.314 34.772 32.500 -0.069 0.000 1.080 41 K HN 0.087 nan 8.250 nan 0.000 0.441 42 V N 3.673 123.565 119.914 -0.037 0.000 2.394 42 V HA 0.249 4.363 4.120 -0.009 0.000 0.282 42 V C -2.165 173.953 176.094 0.041 0.000 1.031 42 V CA -2.270 60.031 62.300 0.000 0.000 0.881 42 V CB 1.631 33.459 31.823 0.008 0.000 0.982 42 V HN 0.578 nan 8.190 nan 0.000 0.451 43 P HA 0.209 nan 4.420 nan 0.000 0.269 43 P C -1.096 176.330 177.300 0.210 0.000 1.215 43 P CA -0.093 63.091 63.100 0.140 0.000 0.780 43 P CB 0.342 32.216 31.700 0.289 0.000 0.898 44 Q N 0.985 120.905 119.800 0.199 0.000 2.372 44 Q HA 0.216 4.550 4.340 -0.009 0.000 0.273 44 Q C -0.882 175.279 176.000 0.269 0.000 1.078 44 Q CA -0.856 55.088 55.803 0.236 0.000 0.806 44 Q CB 2.128 30.925 28.738 0.098 0.000 1.332 44 Q HN 0.527 nan 8.270 nan 0.000 0.435 45 Y N 2.151 122.524 120.300 0.122 0.000 2.712 45 Y HA -0.031 4.514 4.550 -0.009 0.000 0.333 45 Y C -0.344 175.544 175.900 -0.019 0.000 1.225 45 Y CA 0.585 58.500 58.100 -0.309 0.000 1.499 45 Y CB 0.363 38.705 38.460 -0.196 0.000 1.288 45 Y HN 0.680 nan 8.280 nan 0.000 0.575 46 F N 5.226 124.531 119.950 -1.074 0.000 2.102 46 F HA 0.419 4.940 4.527 -0.009 0.000 0.254 46 F C -0.953 174.473 175.800 -0.624 0.000 0.975 46 F CA 0.608 58.218 58.000 -0.650 0.000 1.176 46 F CB 0.157 38.960 39.000 -0.327 0.000 1.358 46 F HN 0.424 nan 8.300 nan 0.000 0.728 47 V N 1.927 121.469 119.914 -0.620 0.000 3.012 47 V HA 0.623 4.737 4.120 -0.009 0.000 0.307 47 V C -1.603 174.411 176.094 -0.132 0.000 1.166 47 V CA -0.563 61.391 62.300 -0.578 0.000 0.974 47 V CB 2.312 33.551 31.823 -0.975 0.000 1.040 47 V HN 0.466 nan 8.190 nan 0.000 0.428 48 R N 3.865 124.411 120.500 0.078 0.000 2.888 48 R HA 0.622 4.956 4.340 -0.009 0.000 0.266 48 R C -0.844 175.748 176.300 0.488 0.000 1.020 48 R CA -0.756 55.567 56.100 0.372 0.000 0.963 48 R CB 0.807 31.364 30.300 0.427 0.000 1.197 48 R HN 0.705 nan 8.270 nan 0.000 0.481 49 Y N 0.853 121.369 120.300 0.360 0.000 2.805 49 Y HA 0.028 4.572 4.550 -0.010 0.000 0.337 49 Y C -0.949 175.166 175.900 0.359 0.000 1.252 49 Y CA 0.919 59.223 58.100 0.341 0.000 1.515 49 Y CB 0.381 38.880 38.460 0.066 0.000 1.305 49 Y HN 0.607 nan 8.280 nan 0.000 0.600 50 Y N 3.230 123.254 120.300 -0.460 0.000 2.421 50 Y HA 0.315 4.860 4.550 -0.008 0.000 0.339 50 Y C -0.391 175.184 175.900 -0.542 0.000 0.996 50 Y CA -1.155 56.721 58.100 -0.372 0.000 1.046 50 Y CB 1.696 40.031 38.460 -0.207 0.000 1.226 50 Y HN 0.536 nan 8.280 nan 0.000 0.445 51 S N 3.926 119.187 115.700 -0.732 0.000 2.686 51 S HA 0.407 4.872 4.470 -0.009 0.000 0.324 51 S C -0.480 173.867 174.600 -0.423 0.000 1.172 51 S CA 0.281 58.231 58.200 -0.416 0.000 1.127 51 S CB -0.575 62.481 63.200 -0.240 0.000 1.338 51 S HN 0.597 nan 8.310 nan 0.000 0.547 52 S N 2.774 118.375 115.700 -0.165 0.000 2.622 52 S HA 0.302 4.766 4.470 -0.009 0.000 0.275 52 S C 0.259 174.853 174.600 -0.011 0.000 1.112 52 S CA -0.821 57.389 58.200 0.016 0.000 0.837 52 S CB 0.231 63.586 63.200 0.258 0.000 1.082 52 S HN 0.423 nan 8.310 nan 0.000 0.456 53 N N 1.511 120.214 118.700 0.005 0.000 2.092 53 N HA -0.056 4.678 4.740 -0.009 0.000 0.189 53 N C 1.990 177.513 175.510 0.023 0.000 1.040 53 N CA 1.725 54.782 53.050 0.013 0.000 0.845 53 N CB -0.227 38.269 38.487 0.014 0.000 1.017 53 N HN 0.729 nan 8.380 nan 0.000 0.426 54 S N -0.724 114.973 115.700 -0.005 0.000 2.442 54 S HA 0.028 4.492 4.470 -0.009 0.000 0.236 54 S C 1.779 176.431 174.600 0.085 0.000 1.007 54 S CA 1.067 59.285 58.200 0.030 0.000 0.965 54 S CB -0.520 62.628 63.200 -0.086 0.000 0.773 54 S HN 0.539 nan 8.310 nan 0.000 0.504 55 G N 0.169 108.964 108.800 -0.008 0.000 2.199 55 G HA2 -0.243 3.711 3.960 -0.009 0.000 0.254 55 G HA3 -0.243 3.711 3.960 -0.009 0.000 0.254 55 G C -0.003 174.945 174.900 0.080 0.000 0.982 55 G CA 0.499 45.602 45.100 0.005 0.000 0.632 55 G HN 1.181 nan 8.290 nan 0.000 0.529 56 Y N -2.283 117.957 120.300 -0.100 0.000 2.689 56 Y HA 0.855 5.399 4.550 -0.010 0.000 0.333 56 Y C -0.526 175.258 175.900 -0.193 0.000 1.190 56 Y CA -1.284 56.746 58.100 -0.116 0.000 1.063 56 Y CB 1.162 39.484 38.460 -0.231 0.000 1.294 56 Y HN 0.164 nan 8.280 nan 0.000 0.466 57 K N 1.181 121.455 120.400 -0.211 0.000 2.525 57 K HA 0.473 4.787 4.320 -0.009 0.000 0.254 57 K C -2.137 174.342 176.600 -0.202 0.000 0.934 57 K CA -0.589 55.511 56.287 -0.312 0.000 0.802 57 K CB 1.775 34.029 32.500 -0.409 0.000 1.295 57 K HN 0.633 nan 8.250 nan 0.000 0.433 58 F N 1.604 121.529 119.950 -0.042 0.000 2.380 58 F HA 0.376 4.900 4.527 -0.006 0.000 0.325 58 F C 0.928 176.710 175.800 -0.030 0.000 1.136 58 F CA -0.121 57.829 58.000 -0.083 0.000 1.171 58 F CB 1.071 40.076 39.000 0.009 0.000 1.230 58 F HN 0.601 nan 8.300 nan 0.000 0.554 59 A N 1.999 124.909 122.820 0.150 0.000 2.548 59 A HA 0.008 4.323 4.320 -0.009 0.000 0.247 59 A C 1.518 179.280 177.584 0.298 0.000 1.067 59 A CA -0.114 52.045 52.037 0.202 0.000 0.757 59 A CB -0.369 18.664 19.000 0.054 0.000 0.996 59 A HN 0.993 nan 8.150 nan 0.000 0.504 60 E N 2.369 122.730 120.200 0.269 0.000 2.271 60 E HA -0.263 4.082 4.350 -0.009 0.000 0.209 60 E C 1.606 178.321 176.600 0.192 0.000 1.046 60 E CA 1.414 57.932 56.400 0.198 0.000 0.840 60 E CB -0.113 29.679 29.700 0.154 0.000 0.738 60 E HN 0.881 nan 8.360 nan 0.000 0.470 61 G N -0.546 108.393 108.800 0.233 0.000 3.295 61 G HA2 0.057 4.011 3.960 -0.009 0.000 0.231 61 G HA3 0.057 4.011 3.960 -0.009 0.000 0.231 61 G C -0.501 174.560 174.900 0.269 0.000 1.277 61 G CA -0.306 44.922 45.100 0.213 0.000 1.013 61 G HN 0.077 nan 8.290 nan 0.000 0.509 62 F N 1.026 121.005 119.950 0.048 0.000 2.573 62 F HA 0.530 5.051 4.527 -0.010 0.000 0.316 62 F C -0.571 175.178 175.800 -0.086 0.000 1.148 62 F CA -1.252 56.738 58.000 -0.017 0.000 0.940 62 F CB 1.812 40.802 39.000 -0.018 0.000 1.214 62 F HN 0.034 nan 8.300 nan 0.000 0.448 63 K N 4.312 124.254 120.400 -0.763 0.000 2.535 63 K HA 0.499 4.813 4.320 -0.009 0.000 0.251 63 K C -2.363 173.780 176.600 -0.762 0.000 0.942 63 K CA -0.716 55.205 56.287 -0.609 0.000 0.798 63 K CB 2.350 34.686 32.500 -0.273 0.000 1.267 63 K HN 0.538 nan 8.250 nan 0.000 0.434 64 D N 2.407 122.476 120.400 -0.552 0.000 2.362 64 D HA 0.081 4.715 4.640 -0.009 0.000 0.228 64 D C 0.180 176.419 176.300 -0.101 0.000 1.326 64 D CA -0.239 53.592 54.000 -0.282 0.000 0.927 64 D CB 1.630 42.332 40.800 -0.163 0.000 1.501 64 D HN 0.508 nan 8.370 nan 0.000 0.519 65 S N 1.567 117.208 115.700 -0.098 0.000 2.434 65 S HA -0.237 4.227 4.470 -0.009 0.000 0.243 65 S C 1.708 176.269 174.600 -0.064 0.000 1.045 65 S CA 1.429 59.591 58.200 -0.064 0.000 1.019 65 S CB 0.105 63.270 63.200 -0.058 0.000 0.811 65 S HN 0.467 nan 8.310 nan 0.000 0.485 66 R N -1.098 119.336 120.500 -0.110 0.000 2.240 66 R HA 0.159 4.494 4.340 -0.009 0.000 0.203 66 R C -0.264 175.827 176.300 -0.348 0.000 1.011 66 R CA 0.282 56.248 56.100 -0.223 0.000 1.007 66 R CB 0.072 30.183 30.300 -0.313 0.000 0.911 66 R HN 0.238 nan 8.270 nan 0.000 0.468 67 F N 0.517 120.460 119.950 -0.012 0.000 2.404 67 F HA 0.263 4.782 4.527 -0.013 0.000 0.345 67 F C 0.547 176.415 175.800 0.113 0.000 1.110 67 F CA -0.093 57.920 58.000 0.023 0.000 1.130 67 F CB 1.406 40.401 39.000 -0.009 0.000 1.129 67 F HN -0.090 nan 8.300 nan 0.000 0.500 68 S N 2.834 118.629 115.700 0.159 0.000 2.672 68 S HA 0.796 5.260 4.470 -0.009 0.000 0.271 68 S C -1.027 173.431 174.600 -0.236 0.000 1.171 68 S CA -1.255 57.027 58.200 0.137 0.000 0.817 68 S CB 1.937 65.195 63.200 0.097 0.000 1.150 68 S HN 0.439 nan 8.310 nan 0.000 0.478 69 M N 1.137 120.320 119.600 -0.695 0.000 2.530 69 M HA 0.480 4.955 4.480 -0.009 0.000 0.307 69 M C -1.121 174.910 176.300 -0.448 0.000 1.161 69 M CA -0.586 54.264 55.300 -0.750 0.000 0.903 69 M CB 2.319 34.195 32.600 -1.206 0.000 1.711 69 M HN 0.632 nan 8.290 nan 0.000 0.451 70 T N 2.153 116.549 114.554 -0.264 0.000 2.729 70 T HA 0.432 4.776 4.350 -0.009 0.000 0.296 70 T C -0.301 174.347 174.700 -0.086 0.000 0.928 70 T CA -0.447 61.582 62.100 -0.118 0.000 1.045 70 T CB 0.335 69.168 68.868 -0.058 0.000 0.902 70 T HN 0.406 nan 8.240 nan 0.000 0.500 71 V N 5.249 125.169 119.914 0.010 0.000 2.444 71 V HA 0.447 4.561 4.120 -0.009 0.000 0.294 71 V C -0.175 176.016 176.094 0.162 0.000 1.022 71 V CA -0.784 61.596 62.300 0.133 0.000 0.850 71 V CB 1.303 33.259 31.823 0.222 0.000 0.992 71 V HN 1.026 nan 8.190 nan 0.000 0.426 72 N N 2.597 121.399 118.700 0.170 0.000 3.383 72 N HA 0.370 5.104 4.740 -0.009 0.000 0.296 72 N C 0.437 176.050 175.510 0.172 0.000 1.501 72 N CA -0.472 52.669 53.050 0.153 0.000 0.768 72 N CB 0.408 38.956 38.487 0.101 0.000 2.751 72 N HN 0.233 nan 8.380 nan 0.000 0.490 73 D N -0.783 119.689 120.400 0.120 0.000 2.183 73 D HA -0.027 4.607 4.640 -0.009 0.000 0.205 73 D C 1.445 177.797 176.300 0.086 0.000 0.962 73 D CA 1.148 55.206 54.000 0.097 0.000 0.849 73 D CB -0.098 40.741 40.800 0.066 0.000 0.978 73 D HN 0.413 nan 8.370 nan 0.000 0.488 74 Q N 0.133 119.984 119.800 0.086 0.000 2.187 74 Q HA 0.048 4.382 4.340 -0.009 0.000 0.199 74 Q C 0.523 176.585 176.000 0.104 0.000 0.957 74 Q CA 0.905 56.754 55.803 0.075 0.000 0.857 74 Q CB 0.265 29.041 28.738 0.062 0.000 0.929 74 Q HN -0.027 nan 8.270 nan 0.000 0.453 75 K N -0.410 120.080 120.400 0.149 0.000 2.615 75 K HA 0.268 4.582 4.320 -0.009 0.000 0.249 75 K C -1.903 174.858 176.600 0.268 0.000 0.977 75 K CA -0.346 56.044 56.287 0.171 0.000 0.833 75 K CB 0.741 33.306 32.500 0.109 0.000 1.208 75 K HN -0.068 nan 8.250 nan 0.000 0.443 76 F N 3.867 123.906 119.950 0.149 0.000 2.438 76 F HA 0.410 4.932 4.527 -0.009 0.000 0.315 76 F C -0.960 175.029 175.800 0.314 0.000 1.258 76 F CA -0.822 57.306 58.000 0.215 0.000 1.180 76 F CB 0.420 39.552 39.000 0.221 0.000 1.412 76 F HN 0.482 nan 8.300 nan 0.000 0.544 77 D N 3.210 123.581 120.400 -0.048 0.000 2.233 77 D HA 0.278 4.912 4.640 -0.009 0.000 0.240 77 D C -0.648 175.461 176.300 -0.320 0.000 1.074 77 D CA -0.046 53.917 54.000 -0.062 0.000 0.838 77 D CB 2.086 42.863 40.800 -0.039 0.000 1.124 77 D HN 0.304 nan 8.370 nan 0.000 0.475 78 L N 3.232 124.183 121.223 -0.454 0.000 2.292 78 L HA 0.395 4.729 4.340 -0.009 0.000 0.284 78 L C -0.823 175.810 176.870 -0.396 0.000 1.065 78 L CA -0.404 54.051 54.840 -0.641 0.000 0.806 78 L CB 0.723 42.074 42.059 -1.180 0.000 1.175 78 L HN 0.272 nan 8.230 nan 0.000 0.431 79 N N 5.101 123.631 118.700 -0.284 0.000 2.399 79 N HA 0.433 5.167 4.740 -0.009 0.000 0.284 79 N C -1.109 174.258 175.510 -0.238 0.000 1.025 79 N CA -0.378 52.541 53.050 -0.218 0.000 0.885 79 N CB 2.226 40.606 38.487 -0.179 0.000 1.339 79 N HN 0.331 nan 8.380 nan 0.000 0.487 80 I N 2.481 122.877 120.570 -0.290 0.000 2.354 80 I HA 0.371 4.535 4.170 -0.009 0.000 0.292 80 I C 0.018 175.954 176.117 -0.301 0.000 0.989 80 I CA -0.505 60.523 61.300 -0.454 0.000 1.188 80 I CB 1.111 38.857 38.000 -0.423 0.000 1.342 80 I HN 0.351 nan 8.210 nan 0.000 0.457 81 I N 5.613 125.998 120.570 -0.307 0.000 2.325 81 I HA 0.513 4.678 4.170 -0.009 0.000 0.291 81 I C 0.776 176.795 176.117 -0.162 0.000 1.019 81 I CA 0.060 61.247 61.300 -0.188 0.000 1.302 81 I CB 0.812 38.724 38.000 -0.147 0.000 1.401 81 I HN 0.773 nan 8.210 nan 0.000 0.485 82 G N 5.083 113.822 108.800 -0.102 0.000 2.546 82 G HA2 0.020 3.975 3.960 -0.009 0.000 0.285 82 G HA3 0.020 3.975 3.960 -0.009 0.000 0.285 82 G C 0.175 175.058 174.900 -0.028 0.000 1.105 82 G CA -0.235 44.831 45.100 -0.057 0.000 1.189 82 G HN 1.003 nan 8.290 nan 0.000 0.534 83 A N 1.028 123.856 122.820 0.013 0.000 2.477 83 A HA 0.732 5.046 4.320 -0.009 0.000 0.246 83 A C 0.959 178.669 177.584 0.209 0.000 1.078 83 A CA 0.491 52.592 52.037 0.106 0.000 0.770 83 A CB 0.392 19.461 19.000 0.115 0.000 1.011 83 A HN 0.853 nan 8.150 nan 0.000 0.494 84 R N 1.062 121.677 120.500 0.191 0.000 2.923 84 R HA 0.402 4.736 4.340 -0.009 0.000 0.252 84 R C 0.832 176.912 176.300 -0.366 0.000 1.130 84 R CA -0.353 55.747 56.100 -0.001 0.000 1.043 84 R CB 0.585 30.864 30.300 -0.036 0.000 1.205 84 R HN 0.813 nan 8.270 nan 0.000 0.495 85 E N 1.211 120.924 120.200 -0.812 0.000 2.160 85 E HA -0.356 3.988 4.350 -0.009 0.000 0.237 85 E C 0.698 177.089 176.600 -0.350 0.000 1.069 85 E CA 2.379 58.239 56.400 -0.900 0.000 0.950 85 E CB -0.600 28.831 29.700 -0.447 0.000 0.832 85 E HN 0.813 nan 8.360 nan 0.000 0.496 86 D N 0.066 120.396 120.400 -0.117 0.000 2.323 86 D HA -0.051 4.584 4.640 -0.009 0.000 0.239 86 D C 0.316 176.703 176.300 0.145 0.000 1.129 86 D CA 0.377 54.387 54.000 0.016 0.000 0.865 86 D CB -0.005 40.803 40.800 0.014 0.000 0.913 86 D HN 0.220 nan 8.370 nan 0.000 0.517 87 D N 0.044 120.591 120.400 0.245 0.000 2.366 87 D HA 0.075 4.709 4.640 -0.009 0.000 0.205 87 D C 1.223 177.796 176.300 0.455 0.000 1.022 87 D CA 0.189 54.435 54.000 0.411 0.000 0.868 87 D CB 0.116 41.190 40.800 0.456 0.000 0.953 87 D HN 0.334 nan 8.370 nan 0.000 0.514 88 G N 0.117 109.198 108.800 0.469 0.000 2.491 88 G HA2 0.443 4.397 3.960 -0.009 0.000 0.242 88 G HA3 0.443 4.397 3.960 -0.009 0.000 0.242 88 G C 0.365 175.407 174.900 0.236 0.000 1.266 88 G CA 0.445 45.805 45.100 0.434 0.000 0.844 88 G HN 0.300 nan 8.290 nan 0.000 0.571 89 G N 0.487 109.391 108.800 0.173 0.000 2.337 89 G HA2 0.440 4.394 3.960 -0.009 0.000 0.298 89 G HA3 0.440 4.394 3.960 -0.009 0.000 0.298 89 G C -1.354 173.507 174.900 -0.066 0.000 1.335 89 G CA -0.865 44.216 45.100 -0.031 0.000 0.875 89 G HN 0.689 nan 8.290 nan 0.000 0.579 90 E N -0.901 119.060 120.200 -0.398 0.000 2.288 90 E HA 0.634 4.979 4.350 -0.009 0.000 0.268 90 E C -1.740 174.358 176.600 -0.837 0.000 0.885 90 E CA -0.704 55.504 56.400 -0.320 0.000 0.767 90 E CB 2.570 32.163 29.700 -0.178 0.000 1.220 90 E HN 0.429 nan 8.360 nan 0.000 0.427 91 Y N 0.793 120.824 120.300 -0.448 0.000 2.406 91 Y HA 0.438 4.981 4.550 -0.011 0.000 0.340 91 Y C -0.879 174.965 175.900 -0.094 0.000 0.975 91 Y CA -0.878 57.039 58.100 -0.306 0.000 1.056 91 Y CB 1.183 39.687 38.460 0.072 0.000 1.210 91 Y HN 0.379 nan 8.280 nan 0.000 0.448 92 F N 1.673 121.904 119.950 0.470 0.000 2.467 92 F HA 0.483 5.005 4.527 -0.008 0.000 0.336 92 F C -0.134 175.789 175.800 0.205 0.000 1.123 92 F CA -0.946 57.144 58.000 0.151 0.000 0.964 92 F CB 1.157 39.859 39.000 -0.496 0.000 1.136 92 F HN 0.380 nan 8.300 nan 0.000 0.447 93 C N 3.395 122.629 119.300 -0.109 0.000 2.325 93 C HA 0.845 5.299 4.460 -0.009 0.000 0.347 93 C C 0.479 175.572 174.990 0.172 0.000 1.263 93 C CA 0.073 58.870 59.018 -0.370 0.000 1.806 93 C CB -0.921 26.227 27.740 -0.986 0.000 2.405 93 C HN 1.014 nan 8.230 nan 0.000 0.537 94 G N 4.041 112.969 108.800 0.213 0.000 2.692 94 G HA2 0.609 4.563 3.960 -0.009 0.000 0.291 94 G HA3 0.609 4.563 3.960 -0.009 0.000 0.291 94 G C -1.820 172.999 174.900 -0.135 0.000 1.423 94 G CA -0.367 44.676 45.100 -0.096 0.000 0.843 94 G HN 0.813 nan 8.290 nan 0.000 0.486 95 E N 0.401 120.465 120.200 -0.227 0.000 2.224 95 E HA 0.512 4.856 4.350 -0.009 0.000 0.265 95 E C -0.886 175.606 176.600 -0.179 0.000 0.878 95 E CA -0.748 55.556 56.400 -0.160 0.000 0.759 95 E CB 2.238 31.839 29.700 -0.165 0.000 1.164 95 E HN 0.261 nan 8.360 nan 0.000 0.414 96 V N 3.908 123.754 119.914 -0.114 0.000 2.540 96 V HA 0.010 4.125 4.120 -0.009 0.000 0.297 96 V C 0.199 176.235 176.094 -0.096 0.000 1.024 96 V CA 0.711 62.949 62.300 -0.104 0.000 1.105 96 V CB 0.516 32.315 31.823 -0.041 0.000 0.938 96 V HN 0.809 nan 8.190 nan 0.000 0.482 97 E N 4.642 124.780 120.200 -0.104 0.000 2.518 97 E HA 0.523 4.868 4.350 -0.009 0.000 0.240 97 E C 0.448 177.005 176.600 -0.071 0.000 0.996 97 E CA 0.397 56.745 56.400 -0.086 0.000 0.768 97 E CB 0.602 30.245 29.700 -0.095 0.000 1.329 97 E HN 0.895 nan 8.360 nan 0.000 0.408 98 G N 3.776 112.543 108.800 -0.056 0.000 2.742 98 G HA2 -0.278 3.676 3.960 -0.009 0.000 0.255 98 G HA3 -0.278 3.676 3.960 -0.009 0.000 0.255 98 G C 0.164 175.036 174.900 -0.045 0.000 1.322 98 G CA 0.105 45.177 45.100 -0.047 0.000 0.967 98 G HN 0.854 nan 8.290 nan 0.000 0.556 99 I N -1.714 118.828 120.570 -0.048 0.000 3.326 99 I HA 0.745 4.910 4.170 -0.009 0.000 0.336 99 I C -0.205 175.878 176.117 -0.057 0.000 1.543 99 I CA -0.613 60.662 61.300 -0.043 0.000 1.013 99 I CB 1.253 39.233 38.000 -0.033 0.000 1.468 99 I HN 0.420 nan 8.210 nan 0.000 0.515 100 I N 2.355 122.877 120.570 -0.081 0.000 2.574 100 I HA 0.235 4.400 4.170 -0.009 0.000 0.263 100 I C -0.370 175.645 176.117 -0.171 0.000 1.292 100 I CA -0.445 60.789 61.300 -0.110 0.000 1.079 100 I CB 1.891 39.836 38.000 -0.091 0.000 1.388 100 I HN 0.238 nan 8.210 nan 0.000 0.485 101 I N 6.463 126.891 120.570 -0.236 0.000 2.907 101 I HA -0.137 4.027 4.170 -0.009 0.000 0.285 101 I C 0.825 176.641 176.117 -0.501 0.000 1.189 101 I CA 0.633 61.670 61.300 -0.439 0.000 1.376 101 I CB 0.115 37.723 38.000 -0.654 0.000 1.420 101 I HN 0.336 nan 8.210 nan 0.000 0.544 102 K N 7.181 127.343 120.400 -0.397 0.000 2.270 102 K HA 0.283 4.598 4.320 -0.009 0.000 0.276 102 K C -0.940 175.315 176.600 -0.575 0.000 1.023 102 K CA -0.310 55.758 56.287 -0.364 0.000 0.955 102 K CB 0.677 33.063 32.500 -0.190 0.000 0.975 102 K HN 0.210 nan 8.250 nan 0.000 0.471 103 F N 1.066 120.949 119.950 -0.111 0.000 2.420 103 F HA 0.138 4.660 4.527 -0.008 0.000 0.342 103 F C 1.570 177.326 175.800 -0.073 0.000 1.113 103 F CA -0.601 57.340 58.000 -0.097 0.000 1.059 103 F CB 1.813 40.740 39.000 -0.122 0.000 1.128 103 F HN 0.685 nan 8.300 nan 0.000 0.475 104 T N -2.599 112.012 114.554 0.095 0.000 3.040 104 T HA 0.160 4.504 4.350 -0.009 0.000 0.252 104 T C 0.641 175.382 174.700 0.070 0.000 1.064 104 T CA 0.553 62.679 62.100 0.043 0.000 1.110 104 T CB -0.099 68.763 68.868 -0.011 0.000 0.921 104 T HN 0.468 nan 8.240 nan 0.000 0.480 105 S N -0.435 115.319 115.700 0.090 0.000 2.851 105 S HA 0.921 5.385 4.470 -0.009 0.000 0.317 105 S C -0.092 174.633 174.600 0.209 0.000 1.144 105 S CA -0.404 57.866 58.200 0.116 0.000 0.862 105 S CB 1.729 64.977 63.200 0.081 0.000 1.259 105 S HN 0.953 nan 8.310 nan 0.000 0.564 106 G N -1.010 107.958 108.800 0.281 0.000 2.317 106 G HA2 0.501 4.456 3.960 -0.009 0.000 0.293 106 G HA3 0.501 4.456 3.960 -0.009 0.000 0.293 106 G C -1.734 173.406 174.900 0.401 0.000 1.287 106 G CA -0.393 44.959 45.100 0.421 0.000 0.850 106 G HN 0.949 nan 8.290 nan 0.000 0.515 107 T N 0.168 114.962 114.554 0.401 0.000 3.172 107 T HA 0.459 4.804 4.350 -0.009 0.000 0.320 107 T C -0.426 174.430 174.700 0.260 0.000 1.085 107 T CA -0.665 61.628 62.100 0.321 0.000 1.052 107 T CB 1.962 71.023 68.868 0.322 0.000 1.107 107 T HN 0.627 nan 8.240 nan 0.000 0.458 108 R N 2.807 123.414 120.500 0.178 0.000 2.242 108 R HA 0.357 4.692 4.340 -0.009 0.000 0.334 108 R C -0.779 175.570 176.300 0.082 0.000 1.071 108 R CA -0.685 55.493 56.100 0.129 0.000 0.922 108 R CB 0.159 30.514 30.300 0.091 0.000 1.023 108 R HN 0.290 nan 8.270 nan 0.000 0.458 109 L N 5.632 126.929 121.223 0.124 0.000 2.265 109 L HA 0.257 4.592 4.340 -0.009 0.000 0.288 109 L C -0.632 176.242 176.870 0.007 0.000 1.058 109 L CA 0.232 55.098 54.840 0.044 0.000 0.809 109 L CB 1.167 43.324 42.059 0.164 0.000 1.179 109 L HN 0.729 nan 8.230 nan 0.000 0.429 110 Q N 3.136 122.837 119.800 -0.164 0.000 2.565 110 Q HA 0.605 4.940 4.340 -0.009 0.000 0.294 110 Q C -1.629 174.139 176.000 -0.388 0.000 1.005 110 Q CA -0.840 54.927 55.803 -0.060 0.000 0.771 110 Q CB 1.619 30.367 28.738 0.016 0.000 1.486 110 Q HN 0.352 nan 8.270 nan 0.000 0.422 111 F N 0.479 120.424 119.950 -0.009 0.000 2.538 111 F HA 0.294 4.821 4.527 0.001 0.000 0.325 111 F C 0.851 176.641 175.800 -0.018 0.000 1.066 111 F CA -0.816 57.177 58.000 -0.012 0.000 0.946 111 F CB 1.854 40.847 39.000 -0.012 0.000 1.199 111 F HN 0.685 nan 8.300 nan 0.000 0.473 112 E N 1.218 121.506 120.200 0.146 0.000 2.197 112 E HA 0.078 4.422 4.350 -0.009 0.000 0.205 112 E C 1.138 177.767 176.600 0.048 0.000 1.029 112 E CA 1.594 58.028 56.400 0.056 0.000 0.828 112 E CB -0.301 29.430 29.700 0.052 0.000 0.737 112 E HN 0.893 nan 8.360 nan 0.000 0.464 113 G N -1.138 107.702 108.800 0.067 0.000 2.236 113 G HA2 -0.077 3.877 3.960 -0.009 0.000 0.231 113 G HA3 -0.077 3.877 3.960 -0.009 0.000 0.231 113 G C -0.041 174.872 174.900 0.022 0.000 1.334 113 G CA -0.293 44.829 45.100 0.037 0.000 1.137 113 G HN 0.175 nan 8.290 nan 0.000 0.482 114 S N -0.291 115.414 115.700 0.008 0.000 2.536 114 S HA 0.337 4.802 4.470 -0.009 0.000 0.248 114 S C 1.159 175.762 174.600 0.005 0.000 1.287 114 S CA 0.977 59.178 58.200 0.003 0.000 0.978 114 S CB -0.366 62.833 63.200 -0.002 0.000 0.992 114 S HN 1.492 nan 8.310 nan 0.000 0.539 115 N N 1.190 119.892 118.700 0.003 0.000 2.701 115 N HA -0.151 4.584 4.740 -0.009 0.000 0.250 115 N C -1.006 174.507 175.510 0.005 0.000 1.046 115 N CA 0.934 53.986 53.050 0.003 0.000 0.733 115 N CB -1.119 37.370 38.487 0.004 0.000 0.973 115 N HN 0.425 nan 8.380 nan 0.000 0.541 116 E N 0.140 120.343 120.200 0.005 0.000 2.325 116 E HA 0.520 4.864 4.350 -0.009 0.000 0.248 116 E C 0.325 176.924 176.600 -0.001 0.000 0.912 116 E CA -0.145 56.258 56.400 0.005 0.000 0.782 116 E CB 1.115 30.821 29.700 0.011 0.000 1.264 116 E HN 0.441 nan 8.360 nan 0.000 0.417 117 G N 1.926 110.726 108.800 -0.001 0.000 3.409 117 G HA2 -0.178 3.776 3.960 -0.009 0.000 0.686 117 G HA3 -0.178 3.776 3.960 -0.009 0.000 0.686 117 G C -0.256 174.642 174.900 -0.003 0.000 1.017 117 G CA -0.504 44.594 45.100 -0.004 0.000 0.854 117 G HN 0.309 nan 8.290 nan 0.000 0.508 118 S N 1.721 117.419 115.700 -0.003 0.000 2.112 118 S HA 0.477 4.942 4.470 -0.009 0.000 0.151 118 S C 0.586 175.184 174.600 -0.003 0.000 1.723 118 S CA -0.603 57.595 58.200 -0.003 0.000 1.263 118 S CB 0.431 63.630 63.200 -0.002 0.000 1.194 118 S HN 0.618 nan 8.310 nan 0.000 0.419 119 K N 1.571 121.968 120.400 -0.004 0.000 3.012 119 K HA 0.139 4.454 4.320 -0.009 0.000 0.207 119 K C -0.152 176.445 176.600 -0.004 0.000 1.130 119 K CA -0.114 56.171 56.287 -0.004 0.000 1.021 119 K CB 0.832 33.330 32.500 -0.004 0.000 0.736 119 K HN 0.544 nan 8.250 nan 0.000 0.448 120 S N -0.463 115.234 115.700 -0.004 0.000 3.681 120 S HA -0.179 4.285 4.470 -0.009 0.000 0.473 120 S C -0.265 174.331 174.600 -0.006 0.000 0.830 120 S CA 0.505 58.703 58.200 -0.005 0.000 1.355 120 S CB -1.873 61.324 63.200 -0.004 0.000 0.892 120 S HN 0.333 nan 8.310 nan 0.000 0.649 121 S N 0.521 116.218 115.700 -0.006 0.000 2.690 121 S HA 0.737 5.202 4.470 -0.009 0.000 0.291 121 S C 0.631 175.228 174.600 -0.005 0.000 1.138 121 S CA -0.019 58.177 58.200 -0.006 0.000 1.013 121 S CB 1.106 64.301 63.200 -0.008 0.000 1.053 121 S HN 0.569 nan 8.310 nan 0.000 0.539 122 D N 1.101 121.498 120.400 -0.005 0.000 2.928 122 D HA 0.344 4.979 4.640 -0.009 0.000 0.265 122 D C 1.622 177.919 176.300 -0.004 0.000 1.542 122 D CA 1.020 55.017 54.000 -0.004 0.000 1.133 122 D CB -1.274 39.524 40.800 -0.004 0.000 1.057 122 D HN 0.850 nan 8.370 nan 0.000 0.331 123 G N 0.560 109.358 108.800 -0.004 0.000 3.909 123 G HA2 -0.411 3.544 3.960 -0.009 0.000 0.218 123 G HA3 -0.411 3.544 3.960 -0.009 0.000 0.218 123 G C 0.373 175.271 174.900 -0.003 0.000 1.404 123 G CA 0.890 45.988 45.100 -0.004 0.000 0.905 123 G HN 0.384 nan 8.290 nan 0.000 0.589 124 E N -0.832 119.367 120.200 -0.002 0.000 3.964 124 E HA 0.145 4.489 4.350 -0.009 0.000 0.338 124 E C 1.121 177.720 176.600 -0.001 0.000 0.756 124 E CA 1.617 58.017 56.400 -0.002 0.000 1.332 124 E CB -1.529 28.171 29.700 -0.001 0.000 1.681 124 E HN 2.451 nan 8.360 nan 0.000 0.397 125 G N -0.835 107.964 108.800 -0.001 0.000 2.217 125 G HA2 0.124 4.079 3.960 -0.009 0.000 0.173 125 G HA3 0.124 4.079 3.960 -0.009 0.000 0.173 125 G C -0.749 174.150 174.900 -0.001 0.000 1.324 125 G CA -0.328 44.771 45.100 -0.001 0.000 1.225 125 G HN 0.667 nan 8.290 nan 0.000 0.494 126 S N -0.520 115.180 115.700 -0.000 0.000 2.621 126 S HA 0.691 5.156 4.470 -0.009 0.000 0.302 126 S C 0.566 175.165 174.600 -0.000 0.000 1.093 126 S CA 0.661 58.861 58.200 -0.000 0.000 1.017 126 S CB 1.507 64.707 63.200 0.000 0.000 1.077 126 S HN 2.499 nan 8.310 nan 0.000 0.517 127 S N 0.636 116.336 115.700 -0.001 0.000 4.684 127 S HA -0.175 4.289 4.470 -0.009 0.000 0.564 127 S C 0.576 175.176 174.600 -0.000 0.000 0.942 127 S CA 0.301 58.500 58.200 -0.001 0.000 1.089 127 S CB -2.174 61.025 63.200 -0.001 0.000 1.736 127 S HN 2.009 nan 8.310 nan 0.000 0.387 128 C N 0.000 119.299 119.300 -0.001 0.000 2.653 128 C HA 0.000 4.454 4.460 -0.009 0.000 0.325 128 C CA 0.000 59.017 59.018 -0.001 0.000 1.963 128 C CB 0.000 27.740 27.740 0.000 0.000 2.134 128 C HN 0.000 nan 8.230 nan 0.000 0.568