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 1i8d_1_B DATA FIRST_RESID 1 DATA SEQUENCE MFTGIVQGTA KLVSIDEKPN FRTHVVELPD HMLDGLETGA SVAHNGCCLT DATA SEQUENCE VTEINGNHVS FDLMKETLRI TNLGDLKVGD WVNVERAAKF SDEIGGHLMS DATA SEQUENCE GHIMTTAEVA KILXXXXXRQ IWFKVQDSQL MKYILYKGFI GIDGISLTVG DATA SEQUENCE EVTPTRFCVH LIPETLERTT LGKKKLGARV NIEIDPQTQA VVDTVERVLA DATA SEQUENCE ARENAM 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.860 176.300 -0.733 0.000 1.140 1 M CA 0.000 55.023 55.300 -0.461 0.000 0.988 1 M CB 0.000 32.501 32.600 -0.165 0.000 1.302 2 F N -0.049 119.899 119.950 -0.003 0.000 2.579 2 F HA 0.658 5.186 4.527 0.002 0.000 0.324 2 F C 1.363 177.155 175.800 -0.013 0.000 1.058 2 F CA 0.071 58.072 58.000 0.001 0.000 0.944 2 F CB 2.339 41.342 39.000 0.005 0.000 1.245 2 F HN 0.815 nan 8.300 nan 0.000 0.477 3 T N -2.788 111.883 114.554 0.196 0.000 3.014 3 T HA 0.352 4.704 4.350 0.003 0.000 0.250 3 T C 1.394 176.156 174.700 0.104 0.000 1.060 3 T CA 0.480 62.644 62.100 0.106 0.000 1.040 3 T CB 0.272 69.191 68.868 0.085 0.000 0.971 3 T HN 1.252 nan 8.240 nan 0.000 0.497 4 G N 1.598 110.470 108.800 0.119 0.000 2.175 4 G HA2 -0.148 3.814 3.960 0.003 0.000 0.244 4 G HA3 -0.148 3.814 3.960 0.003 0.000 0.244 4 G C -0.055 174.889 174.900 0.074 0.000 0.982 4 G CA -0.053 45.098 45.100 0.085 0.000 0.641 4 G HN 0.538 nan 8.290 nan 0.000 0.527 5 I N 2.457 123.078 120.570 0.085 0.000 2.310 5 I HA 0.330 4.501 4.170 0.003 0.000 0.287 5 I C 1.071 177.235 176.117 0.077 0.000 1.073 5 I CA -1.321 60.022 61.300 0.072 0.000 1.216 5 I CB 0.552 38.594 38.000 0.069 0.000 1.415 5 I HN -0.080 nan 8.210 nan 0.000 0.480 6 V N 7.484 127.433 119.914 0.058 0.000 2.617 6 V HA -0.072 4.050 4.120 0.003 0.000 0.304 6 V C 1.466 177.608 176.094 0.080 0.000 1.040 6 V CA 0.238 62.572 62.300 0.056 0.000 1.149 6 V CB 0.261 32.104 31.823 0.034 0.000 0.914 6 V HN 0.704 nan 8.190 nan 0.000 0.487 7 Q N 2.779 122.644 119.800 0.109 0.000 2.425 7 Q HA 0.373 4.714 4.340 0.003 0.000 0.204 7 Q C 0.903 177.046 176.000 0.238 0.000 0.933 7 Q CA 0.636 56.544 55.803 0.175 0.000 0.939 7 Q CB 0.718 29.582 28.738 0.210 0.000 1.044 7 Q HN 1.051 nan 8.270 nan 0.000 0.513 8 G N -0.186 108.705 108.800 0.151 0.000 2.324 8 G HA2 0.198 4.160 3.960 0.003 0.000 0.293 8 G HA3 0.198 4.160 3.960 0.003 0.000 0.293 8 G C -1.258 173.705 174.900 0.105 0.000 1.297 8 G CA -0.433 44.765 45.100 0.164 0.000 0.853 8 G HN 0.004 nan 8.290 nan 0.000 0.535 9 T N -2.341 112.303 114.554 0.151 0.000 2.893 9 T HA 0.948 5.299 4.350 0.003 0.000 0.291 9 T C -0.201 174.709 174.700 0.350 0.000 1.028 9 T CA 0.210 62.444 62.100 0.224 0.000 0.995 9 T CB 1.915 70.924 68.868 0.235 0.000 1.051 9 T HN 2.266 nan 8.240 nan 0.000 0.470 10 A N 2.054 125.017 122.820 0.238 0.000 2.475 10 A HA 0.771 5.093 4.320 0.003 0.000 0.301 10 A C -0.505 176.837 177.584 -0.403 0.000 1.059 10 A CA -1.060 50.955 52.037 -0.035 0.000 0.710 10 A CB 1.661 20.590 19.000 -0.120 0.000 1.288 10 A HN 0.989 nan 8.150 nan 0.000 0.408 11 K N 1.926 121.763 120.400 -0.939 0.000 2.143 11 K HA 0.470 4.791 4.320 0.003 0.000 0.272 11 K C -0.944 175.293 176.600 -0.605 0.000 1.001 11 K CA -0.514 55.035 56.287 -1.229 0.000 0.915 11 K CB 0.775 32.323 32.500 -1.586 0.000 1.047 11 K HN 0.702 nan 8.250 nan 0.000 0.458 12 L N 6.597 127.532 121.223 -0.480 0.000 2.342 12 L HA 0.062 4.403 4.340 0.003 0.000 0.285 12 L C 0.969 177.659 176.870 -0.300 0.000 1.095 12 L CA -0.184 54.468 54.840 -0.314 0.000 0.843 12 L CB 1.026 42.917 42.059 -0.279 0.000 1.201 12 L HN 0.702 nan 8.230 nan 0.000 0.445 13 V N 0.932 120.672 119.914 -0.290 0.000 3.471 13 V HA 0.227 4.348 4.120 0.003 0.000 0.258 13 V C 0.642 176.630 176.094 -0.177 0.000 1.192 13 V CA 0.430 62.569 62.300 -0.268 0.000 1.116 13 V CB 0.559 32.137 31.823 -0.409 0.000 0.792 13 V HN 0.693 nan 8.190 nan 0.000 0.459 14 S N -0.300 115.314 115.700 -0.143 0.000 2.542 14 S HA 0.711 5.182 4.470 0.003 0.000 0.276 14 S C -1.425 173.155 174.600 -0.034 0.000 1.148 14 S CA -0.679 57.478 58.200 -0.071 0.000 0.886 14 S CB 1.767 64.948 63.200 -0.032 0.000 1.109 14 S HN 0.324 nan 8.310 nan 0.000 0.458 15 I N 3.811 124.371 120.570 -0.017 0.000 2.439 15 I HA 0.349 4.521 4.170 0.003 0.000 0.283 15 I C -1.335 174.812 176.117 0.050 0.000 1.023 15 I CA -0.716 60.609 61.300 0.041 0.000 1.100 15 I CB 1.920 39.905 38.000 -0.025 0.000 1.238 15 I HN 0.560 nan 8.210 nan 0.000 0.445 16 D N 6.892 127.340 120.400 0.081 0.000 2.443 16 D HA 0.231 4.872 4.640 0.003 0.000 0.221 16 D C -0.107 176.180 176.300 -0.020 0.000 1.097 16 D CA -0.399 53.622 54.000 0.035 0.000 0.865 16 D CB 1.238 42.072 40.800 0.056 0.000 1.034 16 D HN 0.397 nan 8.370 nan 0.000 0.511 17 E N 2.296 122.462 120.200 -0.056 0.000 2.313 17 E HA 0.210 4.562 4.350 0.003 0.000 0.276 17 E C 0.334 176.797 176.600 -0.228 0.000 1.031 17 E CA -0.289 56.035 56.400 -0.126 0.000 0.857 17 E CB 1.564 31.217 29.700 -0.078 0.000 1.040 17 E HN 0.290 nan 8.360 nan 0.000 0.408 18 K N 2.525 122.684 120.400 -0.402 0.000 2.378 18 K HA 0.369 4.691 4.320 0.003 0.000 0.244 18 K C -2.104 174.289 176.600 -0.344 0.000 1.039 18 K CA -1.902 54.088 56.287 -0.494 0.000 0.863 18 K CB 0.562 32.437 32.500 -1.043 0.000 1.326 18 K HN 0.054 nan 8.250 nan 0.000 0.460 19 P HA -0.024 nan 4.420 nan 0.000 0.215 19 P C 0.723 177.971 177.300 -0.087 0.000 1.157 19 P CA 1.206 64.234 63.100 -0.119 0.000 0.856 19 P CB 0.314 31.976 31.700 -0.063 0.000 0.786 20 N N -1.446 117.216 118.700 -0.063 0.000 2.405 20 N HA 0.090 4.832 4.740 0.003 0.000 0.175 20 N C 0.488 176.087 175.510 0.148 0.000 1.051 20 N CA 0.436 53.527 53.050 0.069 0.000 0.899 20 N CB 0.357 38.923 38.487 0.132 0.000 1.000 20 N HN 0.201 nan 8.380 nan 0.000 0.451 21 F N -1.290 118.653 119.950 -0.012 0.000 2.980 21 F HA 0.638 5.167 4.527 0.003 0.000 0.335 21 F C -0.599 175.189 175.800 -0.020 0.000 1.210 21 F CA -1.353 56.633 58.000 -0.024 0.000 0.986 21 F CB 1.211 40.194 39.000 -0.029 0.000 1.469 21 F HN -0.400 nan 8.300 nan 0.000 0.519 22 R N -0.389 120.174 120.500 0.106 0.000 2.643 22 R HA 0.616 4.957 4.340 0.003 0.000 0.269 22 R C -2.027 174.390 176.300 0.195 0.000 1.037 22 R CA -0.592 55.510 56.100 0.002 0.000 0.894 22 R CB 2.415 32.710 30.300 -0.009 0.000 1.238 22 R HN 0.914 nan 8.270 nan 0.000 0.459 23 T N 2.651 117.321 114.554 0.193 0.000 2.786 23 T HA 0.384 4.735 4.350 0.003 0.000 0.283 23 T C -0.958 173.917 174.700 0.292 0.000 0.992 23 T CA -0.541 61.696 62.100 0.228 0.000 0.954 23 T CB 0.641 69.659 68.868 0.250 0.000 0.934 23 T HN 0.463 nan 8.240 nan 0.000 0.440 24 H N 1.134 120.283 119.070 0.132 0.000 2.476 24 H HA 0.553 5.110 4.556 0.003 0.000 0.328 24 H C -0.617 174.812 175.328 0.169 0.000 1.073 24 H CA -1.000 55.113 56.048 0.108 0.000 1.229 24 H CB 1.445 31.256 29.762 0.083 0.000 1.432 24 H HN 0.277 nan 8.280 nan 0.000 0.477 25 V N 5.137 125.172 119.914 0.201 0.000 2.384 25 V HA 0.226 4.347 4.120 0.003 0.000 0.287 25 V C 0.156 176.262 176.094 0.020 0.000 1.020 25 V CA -0.712 61.665 62.300 0.128 0.000 0.850 25 V CB 1.322 33.164 31.823 0.032 0.000 0.987 25 V HN 0.543 nan 8.190 nan 0.000 0.436 26 V N 1.832 121.796 119.914 0.083 0.000 3.019 26 V HA 0.740 4.862 4.120 0.003 0.000 0.317 26 V C -0.378 175.657 176.094 -0.099 0.000 1.094 26 V CA -0.875 61.392 62.300 -0.053 0.000 1.000 26 V CB 2.026 33.834 31.823 -0.025 0.000 1.060 26 V HN 0.932 nan 8.190 nan 0.000 0.443 27 E N 2.366 122.457 120.200 -0.183 0.000 2.055 27 E HA 0.508 4.860 4.350 0.003 0.000 0.274 27 E C -1.133 175.447 176.600 -0.034 0.000 0.949 27 E CA -0.575 55.780 56.400 -0.075 0.000 0.775 27 E CB 1.109 30.740 29.700 -0.115 0.000 1.097 27 E HN 0.787 nan 8.360 nan 0.000 0.404 28 L N 6.029 127.270 121.223 0.030 0.000 2.350 28 L HA 0.400 4.742 4.340 0.003 0.000 0.275 28 L C -1.938 174.925 176.870 -0.011 0.000 1.099 28 L CA -2.373 52.471 54.840 0.005 0.000 0.808 28 L CB 0.909 42.982 42.059 0.024 0.000 1.149 28 L HN 0.520 nan 8.230 nan 0.000 0.442 29 P HA -0.023 nan 4.420 nan 0.000 0.262 29 P C -0.181 177.035 177.300 -0.140 0.000 1.182 29 P CA 0.184 63.244 63.100 -0.066 0.000 0.761 29 P CB 0.540 32.166 31.700 -0.122 0.000 0.795 30 D N 1.381 121.776 120.400 -0.008 0.000 2.172 30 D HA -0.243 4.399 4.640 0.003 0.000 0.196 30 D C 1.520 177.819 176.300 -0.003 0.000 0.999 30 D CA 1.647 55.653 54.000 0.010 0.000 0.856 30 D CB -0.472 40.361 40.800 0.054 0.000 0.934 30 D HN 0.679 nan 8.370 nan 0.000 0.453 31 H N -1.136 117.963 119.070 0.048 0.000 2.543 31 H HA 0.050 4.607 4.556 0.003 0.000 0.286 31 H C 1.261 176.617 175.328 0.047 0.000 1.037 31 H CA 0.782 56.856 56.048 0.043 0.000 1.250 31 H CB -0.266 29.520 29.762 0.040 0.000 1.373 31 H HN 0.193 nan 8.280 nan 0.000 0.580 32 M N 0.460 119.824 119.600 -0.393 0.000 2.431 32 M HA 0.192 4.673 4.480 0.003 0.000 0.237 32 M C 0.616 176.885 176.300 -0.051 0.000 1.130 32 M CA 0.081 55.261 55.300 -0.200 0.000 1.002 32 M CB 0.516 32.962 32.600 -0.256 0.000 1.524 32 M HN 0.292 nan 8.290 nan 0.000 0.482 33 L N -1.150 120.056 121.223 -0.029 0.000 2.298 33 L HA 0.114 4.455 4.340 0.003 0.000 0.209 33 L C 0.626 177.502 176.870 0.009 0.000 1.084 33 L CA 0.266 55.106 54.840 -0.001 0.000 0.816 33 L CB -0.342 41.718 42.059 0.002 0.000 0.967 33 L HN 0.123 nan 8.230 nan 0.000 0.460 34 D N 0.463 120.874 120.400 0.018 0.000 2.382 34 D HA 0.336 4.978 4.640 0.003 0.000 0.259 34 D C 1.102 177.411 176.300 0.014 0.000 1.224 34 D CA 1.331 55.342 54.000 0.018 0.000 0.894 34 D CB 0.582 41.398 40.800 0.026 0.000 1.127 34 D HN 0.327 nan 8.370 nan 0.000 0.487 35 G N 3.015 111.816 108.800 0.003 0.000 2.232 35 G HA2 -0.265 3.696 3.960 0.003 0.000 0.226 35 G HA3 -0.265 3.696 3.960 0.003 0.000 0.226 35 G C 0.237 175.129 174.900 -0.012 0.000 0.996 35 G CA -0.046 45.050 45.100 -0.007 0.000 0.626 35 G HN 0.600 nan 8.290 nan 0.000 0.509 36 L N 2.350 123.571 121.223 -0.003 0.000 2.499 36 L HA 0.579 4.920 4.340 0.003 0.000 0.273 36 L C 0.362 177.220 176.870 -0.021 0.000 1.195 36 L CA 0.342 55.180 54.840 -0.003 0.000 0.882 36 L CB 0.330 42.397 42.059 0.014 0.000 1.133 36 L HN 0.452 nan 8.230 nan 0.000 0.483 37 E N 1.701 121.882 120.200 -0.031 0.000 2.392 37 E HA 0.457 4.809 4.350 0.003 0.000 0.269 37 E C -0.702 175.860 176.600 -0.063 0.000 0.924 37 E CA -0.929 55.443 56.400 -0.046 0.000 0.784 37 E CB 0.880 30.553 29.700 -0.046 0.000 1.292 37 E HN 0.633 nan 8.360 nan 0.000 0.447 38 T N -1.347 113.162 114.554 -0.075 0.000 2.906 38 T HA 0.292 4.644 4.350 0.003 0.000 0.320 38 T C 1.217 175.873 174.700 -0.074 0.000 1.088 38 T CA 0.273 62.316 62.100 -0.095 0.000 1.120 38 T CB 0.566 69.379 68.868 -0.090 0.000 1.000 38 T HN 0.964 nan 8.240 nan 0.000 0.550 39 G N 0.733 109.487 108.800 -0.076 0.000 2.267 39 G HA2 -0.073 3.889 3.960 0.003 0.000 0.257 39 G HA3 -0.073 3.889 3.960 0.003 0.000 0.257 39 G C 0.411 175.297 174.900 -0.024 0.000 0.998 39 G CA 0.083 45.154 45.100 -0.048 0.000 0.620 39 G HN 1.634 nan 8.290 nan 0.000 0.529 40 A N 0.238 123.045 122.820 -0.020 0.000 2.483 40 A HA 0.616 4.938 4.320 0.003 0.000 0.238 40 A C 0.761 178.405 177.584 0.101 0.000 1.070 40 A CA 1.194 53.243 52.037 0.020 0.000 0.770 40 A CB 0.376 19.390 19.000 0.024 0.000 1.008 40 A HN 1.068 nan 8.150 nan 0.000 0.497 41 S N 0.239 116.016 115.700 0.128 0.000 2.480 41 S HA 0.546 5.018 4.470 0.003 0.000 0.286 41 S C -0.479 174.361 174.600 0.400 0.000 1.180 41 S CA -0.469 57.883 58.200 0.253 0.000 1.075 41 S CB 1.077 64.407 63.200 0.218 0.000 0.996 41 S HN 0.605 nan 8.310 nan 0.000 0.487 42 V N 2.288 122.481 119.914 0.464 0.000 2.638 42 V HA 0.701 4.822 4.120 0.003 0.000 0.306 42 V C -0.114 176.096 176.094 0.192 0.000 1.052 42 V CA -0.957 61.588 62.300 0.409 0.000 0.885 42 V CB 1.709 33.797 31.823 0.442 0.000 0.999 42 V HN 0.946 nan 8.190 nan 0.000 0.424 43 A N 3.410 126.170 122.820 -0.100 0.000 2.301 43 A HA 0.664 4.985 4.320 0.003 0.000 0.298 43 A C -0.279 177.252 177.584 -0.089 0.000 1.185 43 A CA -0.372 51.459 52.037 -0.343 0.000 0.830 43 A CB 0.162 18.547 19.000 -1.025 0.000 1.112 43 A HN 0.954 nan 8.150 nan 0.000 0.508 44 H N 2.789 121.684 119.070 -0.291 0.000 2.595 44 H HA 0.178 4.736 4.556 0.003 0.000 0.313 44 H C -0.315 174.916 175.328 -0.163 0.000 1.023 44 H CA -0.601 55.312 56.048 -0.224 0.000 1.218 44 H CB 0.757 30.376 29.762 -0.239 0.000 1.403 44 H HN 0.900 nan 8.280 nan 0.000 0.477 45 N N 2.501 121.172 118.700 -0.048 0.000 2.725 45 N HA -0.181 4.561 4.740 0.003 0.000 0.249 45 N C 1.175 176.641 175.510 -0.073 0.000 1.103 45 N CA 1.285 54.311 53.050 -0.039 0.000 0.707 45 N CB -1.207 37.279 38.487 -0.002 0.000 1.043 45 N HN 1.149 nan 8.380 nan 0.000 0.553 46 G N -1.483 107.238 108.800 -0.132 0.000 2.162 46 G HA2 -0.333 3.629 3.960 0.003 0.000 0.260 46 G HA3 -0.333 3.629 3.960 0.003 0.000 0.260 46 G C 0.353 175.137 174.900 -0.194 0.000 0.976 46 G CA 0.512 45.503 45.100 -0.181 0.000 0.655 46 G HN 0.989 nan 8.290 nan 0.000 0.533 47 C N 1.512 120.715 119.300 -0.161 0.000 2.264 47 C HA 0.689 5.150 4.460 0.003 0.000 0.324 47 C C 1.499 176.397 174.990 -0.154 0.000 1.267 47 C CA -0.659 58.279 59.018 -0.133 0.000 1.618 47 C CB -0.577 27.106 27.740 -0.096 0.000 2.278 47 C HN 0.858 nan 8.230 nan 0.000 0.499 48 C N 7.907 127.148 119.300 -0.100 0.000 2.633 48 C HA 0.498 4.960 4.460 0.003 0.000 0.415 48 C C -0.086 174.908 174.990 0.006 0.000 1.393 48 C CA 0.188 59.206 59.018 0.000 0.000 1.700 48 C CB -1.999 25.860 27.740 0.198 0.000 2.541 48 C HN 0.859 nan 8.230 nan 0.000 0.603 49 L N 5.469 126.709 121.223 0.028 0.000 2.376 49 L HA 0.601 4.943 4.340 0.003 0.000 0.258 49 L C 0.120 177.151 176.870 0.268 0.000 1.013 49 L CA -0.419 54.446 54.840 0.042 0.000 0.822 49 L CB 2.635 44.550 42.059 -0.240 0.000 1.388 49 L HN 0.629 nan 8.230 nan 0.000 0.413 50 T N -1.456 113.254 114.554 0.259 0.000 2.797 50 T HA 0.523 4.874 4.350 0.003 0.000 0.279 50 T C -0.232 174.466 174.700 -0.003 0.000 0.991 50 T CA -0.753 61.446 62.100 0.166 0.000 0.979 50 T CB 1.670 70.569 68.868 0.051 0.000 0.943 50 T HN 0.182 nan 8.240 nan 0.000 0.444 51 V N 4.408 124.189 119.914 -0.221 0.000 2.434 51 V HA 0.094 4.216 4.120 0.003 0.000 0.281 51 V C 1.905 177.781 176.094 -0.363 0.000 1.005 51 V CA 0.764 62.700 62.300 -0.608 0.000 1.089 51 V CB -0.278 31.308 31.823 -0.395 0.000 0.978 51 V HN 1.223 nan 8.190 nan 0.000 0.474 52 T N 1.229 115.560 114.554 -0.372 0.000 3.044 52 T HA 0.167 4.518 4.350 0.003 0.000 0.255 52 T C 0.456 175.056 174.700 -0.167 0.000 1.073 52 T CA 0.368 62.346 62.100 -0.204 0.000 1.125 52 T CB 0.499 69.277 68.868 -0.149 0.000 0.908 52 T HN 0.664 nan 8.240 nan 0.000 0.480 53 E N -0.430 119.651 120.200 -0.198 0.000 2.390 53 E HA 0.529 4.880 4.350 0.003 0.000 0.280 53 E C -2.009 174.521 176.600 -0.116 0.000 0.992 53 E CA -0.888 55.439 56.400 -0.121 0.000 0.790 53 E CB 1.988 31.647 29.700 -0.068 0.000 1.248 53 E HN 0.299 nan 8.360 nan 0.000 0.447 54 I N 3.506 124.033 120.570 -0.072 0.000 2.420 54 I HA 0.328 4.500 4.170 0.003 0.000 0.282 54 I C -0.988 175.117 176.117 -0.019 0.000 1.019 54 I CA -0.821 60.453 61.300 -0.043 0.000 1.130 54 I CB 1.274 39.247 38.000 -0.044 0.000 1.262 54 I HN 0.257 nan 8.210 nan 0.000 0.454 55 N N 6.268 124.971 118.700 0.005 0.000 2.707 55 N HA 0.419 5.161 4.740 0.003 0.000 0.235 55 N C 0.576 176.072 175.510 -0.024 0.000 1.028 55 N CA 0.151 53.198 53.050 -0.006 0.000 0.906 55 N CB 1.653 40.146 38.487 0.009 0.000 1.131 55 N HN 0.910 nan 8.380 nan 0.000 0.509 56 G N 3.129 111.909 108.800 -0.035 0.000 2.574 56 G HA2 -0.408 3.554 3.960 0.003 0.000 0.286 56 G HA3 -0.408 3.554 3.960 0.003 0.000 0.286 56 G C 0.680 175.575 174.900 -0.009 0.000 1.212 56 G CA 0.526 45.599 45.100 -0.046 0.000 0.979 56 G HN 0.630 nan 8.290 nan 0.000 0.557 57 N N 0.894 119.589 118.700 -0.008 0.000 2.449 57 N HA 0.030 4.771 4.740 0.003 0.000 0.191 57 N C 0.422 176.045 175.510 0.189 0.000 1.161 57 N CA 0.805 53.894 53.050 0.066 0.000 0.863 57 N CB -0.378 38.144 38.487 0.059 0.000 0.980 57 N HN 0.813 nan 8.380 nan 0.000 0.458 58 H N 0.005 119.078 119.070 0.004 0.000 2.556 58 H HA 0.404 4.962 4.556 0.003 0.000 0.310 58 H C -0.690 174.651 175.328 0.022 0.000 1.057 58 H CA -0.940 55.117 56.048 0.015 0.000 1.264 58 H CB 1.551 31.317 29.762 0.006 0.000 1.404 58 H HN -0.125 nan 8.280 nan 0.000 0.462 59 V N 3.136 123.149 119.914 0.165 0.000 2.581 59 V HA 0.255 4.376 4.120 0.003 0.000 0.303 59 V C 0.118 176.271 176.094 0.098 0.000 1.041 59 V CA -0.756 61.595 62.300 0.084 0.000 0.907 59 V CB 1.782 33.661 31.823 0.095 0.000 0.994 59 V HN 0.708 nan 8.190 nan 0.000 0.442 60 S N 3.471 119.085 115.700 -0.144 0.000 2.549 60 S HA 0.895 5.367 4.470 0.003 0.000 0.297 60 S C -0.992 173.357 174.600 -0.418 0.000 1.115 60 S CA -0.349 57.801 58.200 -0.082 0.000 1.059 60 S CB 1.119 64.297 63.200 -0.036 0.000 1.046 60 S HN 0.478 nan 8.310 nan 0.000 0.506 61 F N 0.252 120.215 119.950 0.022 0.000 2.631 61 F HA 0.432 4.960 4.527 0.003 0.000 0.308 61 F C -0.560 175.206 175.800 -0.056 0.000 1.097 61 F CA -0.987 56.987 58.000 -0.043 0.000 0.952 61 F CB 1.606 40.535 39.000 -0.118 0.000 1.307 61 F HN 0.325 nan 8.300 nan 0.000 0.450 62 D N 1.818 122.267 120.400 0.082 0.000 2.252 62 D HA 0.696 5.338 4.640 0.003 0.000 0.245 62 D C -1.139 175.154 176.300 -0.011 0.000 1.009 62 D CA -0.269 53.757 54.000 0.043 0.000 0.870 62 D CB 2.238 42.972 40.800 -0.109 0.000 1.251 62 D HN 0.177 nan 8.370 nan 0.000 0.460 63 L N 1.836 123.056 121.223 -0.004 0.000 2.381 63 L HA 0.350 4.692 4.340 0.003 0.000 0.274 63 L C 0.070 176.961 176.870 0.035 0.000 0.988 63 L CA -0.628 54.168 54.840 -0.074 0.000 0.824 63 L CB 1.378 43.281 42.059 -0.261 0.000 1.263 63 L HN 0.196 nan 8.230 nan 0.000 0.410 64 M N 2.061 121.677 119.600 0.027 0.000 2.250 64 M HA 0.089 4.571 4.480 0.003 0.000 0.325 64 M C 1.490 177.816 176.300 0.044 0.000 1.084 64 M CA 0.064 55.401 55.300 0.061 0.000 1.161 64 M CB 0.547 33.167 32.600 0.032 0.000 1.481 64 M HN 0.512 nan 8.290 nan 0.000 0.449 65 K N 1.579 122.013 120.400 0.056 0.000 2.103 65 K HA -0.163 4.159 4.320 0.003 0.000 0.207 65 K C 1.585 178.197 176.600 0.020 0.000 1.048 65 K CA 1.512 57.818 56.287 0.031 0.000 0.930 65 K CB 0.006 32.524 32.500 0.029 0.000 0.716 65 K HN 0.512 nan 8.250 nan 0.000 0.444 66 E N -0.126 120.088 120.200 0.022 0.000 2.015 66 E HA -0.111 4.240 4.350 0.003 0.000 0.191 66 E C 2.105 178.711 176.600 0.010 0.000 0.991 66 E CA 1.173 57.584 56.400 0.018 0.000 0.802 66 E CB -0.555 29.158 29.700 0.022 0.000 0.759 66 E HN 0.217 nan 8.360 nan 0.000 0.447 67 T N 2.076 116.633 114.554 0.005 0.000 2.760 67 T HA -0.161 4.190 4.350 0.003 0.000 0.269 67 T C 2.056 176.748 174.700 -0.014 0.000 1.047 67 T CA 0.994 63.088 62.100 -0.010 0.000 1.139 67 T CB -0.250 68.605 68.868 -0.022 0.000 0.855 67 T HN 0.061 nan 8.240 nan 0.000 0.471 68 L N 0.592 121.811 121.223 -0.007 0.000 2.056 68 L HA -0.106 4.235 4.340 0.003 0.000 0.207 68 L C 2.729 179.607 176.870 0.013 0.000 1.078 68 L CA 1.575 56.418 54.840 0.004 0.000 0.749 68 L CB -0.419 41.646 42.059 0.010 0.000 0.901 68 L HN 0.322 nan 8.230 nan 0.000 0.433 69 R N 0.140 120.647 120.500 0.011 0.000 2.093 69 R HA -0.044 4.297 4.340 0.003 0.000 0.224 69 R C 2.023 178.330 176.300 0.010 0.000 1.101 69 R CA 1.187 57.295 56.100 0.013 0.000 0.979 69 R CB -0.738 29.570 30.300 0.014 0.000 0.877 69 R HN 0.171 nan 8.270 nan 0.000 0.441 70 I N 1.766 122.338 120.570 0.004 0.000 2.394 70 I HA -0.130 4.042 4.170 0.003 0.000 0.251 70 I C 1.210 177.319 176.117 -0.013 0.000 1.136 70 I CA 1.360 62.657 61.300 -0.005 0.000 1.425 70 I CB -0.227 37.766 38.000 -0.012 0.000 1.079 70 I HN 0.479 nan 8.210 nan 0.000 0.425 71 T N -2.419 112.129 114.554 -0.011 0.000 2.870 71 T HA 0.217 4.568 4.350 0.003 0.000 0.277 71 T C 0.767 175.473 174.700 0.009 0.000 1.000 71 T CA -0.416 61.676 62.100 -0.012 0.000 0.982 71 T CB 0.917 69.769 68.868 -0.027 0.000 1.249 71 T HN 0.146 nan 8.240 nan 0.000 0.589 72 N N -0.098 118.611 118.700 0.015 0.000 2.398 72 N HA 0.062 4.803 4.740 0.003 0.000 0.188 72 N C 1.541 177.080 175.510 0.048 0.000 1.122 72 N CA 0.346 53.415 53.050 0.031 0.000 0.866 72 N CB -0.810 37.696 38.487 0.032 0.000 0.970 72 N HN 0.646 nan 8.380 nan 0.000 0.462 73 L N -0.429 120.828 121.223 0.058 0.000 2.275 73 L HA 0.074 4.415 4.340 0.003 0.000 0.215 73 L C 2.312 179.285 176.870 0.173 0.000 1.119 73 L CA 1.140 56.054 54.840 0.122 0.000 0.790 73 L CB -0.607 41.514 42.059 0.103 0.000 0.919 73 L HN 0.370 nan 8.230 nan 0.000 0.443 74 G N -0.532 108.327 108.800 0.098 0.000 2.448 74 G HA2 -0.199 3.762 3.960 0.003 0.000 0.218 74 G HA3 -0.199 3.762 3.960 0.003 0.000 0.218 74 G C 1.049 175.990 174.900 0.069 0.000 1.135 74 G CA 0.398 45.553 45.100 0.090 0.000 0.784 74 G HN 0.278 nan 8.290 nan 0.000 0.543 75 D N 0.309 120.739 120.400 0.051 0.000 2.312 75 D HA 0.033 4.675 4.640 0.003 0.000 0.211 75 D C 1.364 177.672 176.300 0.012 0.000 0.964 75 D CA -0.001 54.017 54.000 0.030 0.000 0.877 75 D CB -0.031 40.787 40.800 0.031 0.000 0.924 75 D HN 0.243 nan 8.370 nan 0.000 0.515 76 L N 1.030 122.256 121.223 0.006 0.000 2.483 76 L HA 0.045 4.387 4.340 0.003 0.000 0.276 76 L C 0.889 177.702 176.870 -0.094 0.000 1.213 76 L CA 0.427 55.231 54.840 -0.060 0.000 0.843 76 L CB 0.392 42.370 42.059 -0.135 0.000 1.107 76 L HN -0.238 nan 8.230 nan 0.000 0.487 77 K N 1.697 122.041 120.400 -0.094 0.000 2.375 77 K HA 0.409 4.730 4.320 0.003 0.000 0.249 77 K C -0.943 175.584 176.600 -0.121 0.000 0.942 77 K CA -0.948 55.286 56.287 -0.089 0.000 0.806 77 K CB 2.387 34.859 32.500 -0.047 0.000 1.227 77 K HN 0.180 nan 8.250 nan 0.000 0.430 78 V N 1.523 121.364 119.914 -0.122 0.000 2.644 78 V HA 0.034 4.156 4.120 0.003 0.000 0.305 78 V C 1.513 177.536 176.094 -0.120 0.000 1.053 78 V CA 2.153 64.371 62.300 -0.137 0.000 1.186 78 V CB 0.103 31.863 31.823 -0.105 0.000 0.895 78 V HN 1.145 nan 8.190 nan 0.000 0.490 79 G N 3.693 112.390 108.800 -0.171 0.000 2.258 79 G HA2 -0.187 3.775 3.960 0.003 0.000 0.233 79 G HA3 -0.187 3.775 3.960 0.003 0.000 0.233 79 G C 0.017 174.828 174.900 -0.147 0.000 1.006 79 G CA 0.064 45.072 45.100 -0.152 0.000 0.620 79 G HN 0.669 nan 8.290 nan 0.000 0.511 80 D N -0.130 120.201 120.400 -0.116 0.000 2.361 80 D HA 0.481 5.122 4.640 0.003 0.000 0.239 80 D C 0.151 176.393 176.300 -0.098 0.000 1.200 80 D CA 0.315 54.307 54.000 -0.013 0.000 0.915 80 D CB 0.358 41.148 40.800 -0.017 0.000 1.170 80 D HN 0.324 nan 8.370 nan 0.000 0.444 81 W N -0.122 121.151 121.300 -0.045 0.000 2.689 81 W HA 0.504 5.165 4.660 0.002 0.000 0.340 81 W C -0.509 175.976 176.519 -0.057 0.000 1.060 81 W CA -0.771 56.544 57.345 -0.051 0.000 1.218 81 W CB 1.157 30.594 29.460 -0.038 0.000 1.410 81 W HN 0.081 nan 8.180 nan 0.000 0.528 82 V N 0.098 120.103 119.914 0.152 0.000 3.001 82 V HA 0.589 4.710 4.120 0.003 0.000 0.314 82 V C -0.519 175.589 176.094 0.024 0.000 1.099 82 V CA -1.357 60.964 62.300 0.035 0.000 0.989 82 V CB 1.659 33.428 31.823 -0.090 0.000 1.040 82 V HN 0.506 nan 8.190 nan 0.000 0.434 83 N N 1.684 120.375 118.700 -0.015 0.000 2.514 83 N HA 0.624 5.365 4.740 0.003 0.000 0.277 83 N C -0.363 175.079 175.510 -0.114 0.000 1.126 83 N CA -0.089 52.944 53.050 -0.028 0.000 0.978 83 N CB 1.743 40.218 38.487 -0.019 0.000 1.106 83 N HN 1.011 nan 8.380 nan 0.000 0.461 84 V N -1.233 118.625 119.914 -0.093 0.000 2.876 84 V HA 0.708 4.829 4.120 0.003 0.000 0.312 84 V C -0.396 175.680 176.094 -0.031 0.000 1.085 84 V CA -0.839 61.377 62.300 -0.141 0.000 0.945 84 V CB 2.401 34.108 31.823 -0.194 0.000 1.017 84 V HN 0.685 nan 8.190 nan 0.000 0.428 85 E N 2.154 122.355 120.200 0.001 0.000 2.347 85 E HA 0.428 4.780 4.350 0.003 0.000 0.285 85 E C -1.153 175.614 176.600 0.277 0.000 0.925 85 E CA -0.822 55.651 56.400 0.122 0.000 0.779 85 E CB 2.363 32.139 29.700 0.127 0.000 1.233 85 E HN 0.841 nan 8.360 nan 0.000 0.414 86 R N 1.433 122.094 120.500 0.267 0.000 2.490 86 R HA 0.479 4.821 4.340 0.003 0.000 0.278 86 R C 0.212 176.691 176.300 0.298 0.000 1.069 86 R CA -0.054 56.222 56.100 0.293 0.000 1.080 86 R CB 1.058 31.451 30.300 0.155 0.000 1.030 86 R HN 0.518 nan 8.270 nan 0.000 0.491 87 A N 1.778 124.663 122.820 0.108 0.000 2.492 87 A HA 0.350 4.672 4.320 0.003 0.000 0.236 87 A C 0.259 177.698 177.584 -0.242 0.000 1.078 87 A CA 0.037 51.741 52.037 -0.555 0.000 0.773 87 A CB 0.148 18.735 19.000 -0.688 0.000 1.023 87 A HN 0.814 nan 8.150 nan 0.000 0.504 88 A N 0.924 123.580 122.820 -0.273 0.000 2.386 88 A HA 0.543 4.865 4.320 0.003 0.000 0.248 88 A C 0.057 177.589 177.584 -0.088 0.000 1.082 88 A CA -0.076 51.897 52.037 -0.106 0.000 0.789 88 A CB 0.021 18.983 19.000 -0.064 0.000 1.025 88 A HN 0.692 nan 8.150 nan 0.000 0.490 89 K N 0.759 121.142 120.400 -0.029 0.000 2.156 89 K HA 0.483 4.805 4.320 0.003 0.000 0.254 89 K C 0.447 177.126 176.600 0.133 0.000 0.950 89 K CA -0.663 55.604 56.287 -0.035 0.000 0.849 89 K CB 0.579 33.065 32.500 -0.024 0.000 1.100 89 K HN 0.598 nan 8.250 nan 0.000 0.434 90 F N 0.316 120.247 119.950 -0.031 0.000 2.111 90 F HA -0.326 4.203 4.527 0.003 0.000 0.300 90 F C 1.852 177.641 175.800 -0.018 0.000 1.088 90 F CA 1.349 59.333 58.000 -0.026 0.000 1.243 90 F CB 0.022 39.009 39.000 -0.022 0.000 0.996 90 F HN 0.560 nan 8.300 nan 0.000 0.483 91 S N -1.862 113.970 115.700 0.219 0.000 2.562 91 S HA -0.020 4.452 4.470 0.003 0.000 0.221 91 S C 0.207 174.853 174.600 0.077 0.000 0.975 91 S CA -0.207 58.063 58.200 0.117 0.000 0.918 91 S CB -0.369 62.881 63.200 0.084 0.000 0.772 91 S HN 0.052 nan 8.310 nan 0.000 0.531 92 D N 3.010 123.457 120.400 0.078 0.000 2.382 92 D HA 0.184 4.826 4.640 0.003 0.000 0.245 92 D C 0.086 176.412 176.300 0.043 0.000 1.120 92 D CA 0.221 54.252 54.000 0.052 0.000 0.890 92 D CB 0.531 41.358 40.800 0.045 0.000 1.201 92 D HN 0.411 nan 8.370 nan 0.000 0.433 93 E N 1.200 121.420 120.200 0.033 0.000 2.384 93 E HA 0.088 4.440 4.350 0.003 0.000 0.266 93 E C 0.233 176.847 176.600 0.023 0.000 1.012 93 E CA -0.118 56.296 56.400 0.024 0.000 0.901 93 E CB 0.986 30.699 29.700 0.021 0.000 0.967 93 E HN 0.332 nan 8.360 nan 0.000 0.435 94 I N 2.615 123.195 120.570 0.016 0.000 2.598 94 I HA 0.123 4.294 4.170 0.003 0.000 0.284 94 I C 0.895 177.021 176.117 0.016 0.000 1.140 94 I CA 0.633 61.940 61.300 0.012 0.000 1.420 94 I CB 0.403 38.405 38.000 0.003 0.000 1.387 94 I HN 0.544 nan 8.210 nan 0.000 0.553 95 G N 3.021 111.833 108.800 0.020 0.000 2.619 95 G HA2 0.609 4.570 3.960 0.003 0.000 0.305 95 G HA3 0.609 4.570 3.960 0.003 0.000 0.305 95 G C -0.289 174.632 174.900 0.034 0.000 1.330 95 G CA -0.109 45.006 45.100 0.026 0.000 0.789 95 G HN 0.976 nan 8.290 nan 0.000 0.487 96 G N -0.805 108.021 108.800 0.045 0.000 2.547 96 G HA2 -0.069 3.893 3.960 0.003 0.000 0.271 96 G HA3 -0.069 3.893 3.960 0.003 0.000 0.271 96 G C 0.005 174.958 174.900 0.087 0.000 1.209 96 G CA 0.620 45.758 45.100 0.063 0.000 0.959 96 G HN 1.704 nan 8.290 nan 0.000 0.563 97 H N 0.062 119.097 119.070 -0.058 0.000 3.172 97 H HA 0.414 4.972 4.556 0.002 0.000 0.322 97 H C 0.366 175.636 175.328 -0.097 0.000 1.003 97 H CA -0.927 55.034 56.048 -0.145 0.000 1.466 97 H CB 0.197 29.811 29.762 -0.246 0.000 1.673 97 H HN 0.558 nan 8.280 nan 0.000 0.512 98 L N 6.212 127.313 121.223 -0.204 0.000 2.700 98 L HA 0.024 4.365 4.340 0.003 0.000 0.272 98 L C 0.079 176.809 176.870 -0.234 0.000 1.176 98 L CA 0.906 55.643 54.840 -0.173 0.000 0.961 98 L CB -0.403 41.586 42.059 -0.117 0.000 1.249 98 L HN 0.474 nan 8.230 nan 0.000 0.487 99 M N 2.369 121.928 119.600 -0.067 0.000 2.528 99 M HA 0.267 4.749 4.480 0.003 0.000 0.321 99 M C 0.822 177.196 176.300 0.123 0.000 1.153 99 M CA -0.497 54.798 55.300 -0.008 0.000 0.951 99 M CB 2.153 34.770 32.600 0.027 0.000 1.705 99 M HN 0.565 nan 8.290 nan 0.000 0.451 100 S N -0.667 115.103 115.700 0.116 0.000 2.535 100 S HA 0.274 4.746 4.470 0.003 0.000 0.214 100 S C 1.192 175.975 174.600 0.304 0.000 0.980 100 S CA 0.181 58.491 58.200 0.184 0.000 0.907 100 S CB -0.032 63.224 63.200 0.093 0.000 0.790 100 S HN 1.240 nan 8.310 nan 0.000 0.510 101 G N 1.243 110.167 108.800 0.207 0.000 2.160 101 G HA2 -0.275 3.687 3.960 0.003 0.000 0.244 101 G HA3 -0.275 3.687 3.960 0.003 0.000 0.244 101 G C -0.206 174.741 174.900 0.078 0.000 1.022 101 G CA 0.368 45.486 45.100 0.031 0.000 0.741 101 G HN 0.961 nan 8.290 nan 0.000 0.508 102 H N -0.037 119.031 119.070 -0.004 0.000 2.539 102 H HA 0.648 5.205 4.556 0.002 0.000 0.332 102 H C -0.005 175.307 175.328 -0.027 0.000 1.031 102 H CA -1.406 54.635 56.048 -0.013 0.000 1.206 102 H CB 0.546 30.305 29.762 -0.005 0.000 1.446 102 H HN 0.043 nan 8.280 nan 0.000 0.496 103 I N 6.798 127.057 120.570 -0.519 0.000 2.315 103 I HA 0.074 4.245 4.170 0.003 0.000 0.291 103 I C 1.055 176.853 176.117 -0.533 0.000 1.006 103 I CA -0.139 60.924 61.300 -0.396 0.000 1.265 103 I CB 0.957 38.832 38.000 -0.208 0.000 1.387 103 I HN 0.919 nan 8.210 nan 0.000 0.475 104 M N 3.668 123.069 119.600 -0.332 0.000 2.394 104 M HA -0.001 4.481 4.480 0.003 0.000 0.266 104 M C 0.709 176.962 176.300 -0.078 0.000 1.098 104 M CA 1.093 56.283 55.300 -0.183 0.000 1.149 104 M CB 0.509 33.076 32.600 -0.056 0.000 1.369 104 M HN 0.782 nan 8.290 nan 0.000 0.450 105 T N -1.719 112.796 114.554 -0.065 0.000 2.658 105 T HA 0.393 4.744 4.350 0.003 0.000 0.305 105 T C -1.209 173.483 174.700 -0.014 0.000 1.551 105 T CA -0.311 61.778 62.100 -0.017 0.000 0.985 105 T CB 1.103 69.986 68.868 0.025 0.000 1.731 105 T HN 0.285 nan 8.240 nan 0.000 0.486 106 T N -0.438 114.127 114.554 0.017 0.000 2.907 106 T HA 0.927 5.279 4.350 0.003 0.000 0.290 106 T C -0.668 174.073 174.700 0.067 0.000 1.066 106 T CA -0.365 61.751 62.100 0.027 0.000 1.012 106 T CB 1.567 70.451 68.868 0.027 0.000 1.184 106 T HN 1.231 nan 8.240 nan 0.000 0.522 107 A N 0.511 123.379 122.820 0.080 0.000 2.539 107 A HA 0.734 5.056 4.320 0.003 0.000 0.296 107 A C -0.923 176.773 177.584 0.187 0.000 1.073 107 A CA -0.918 51.205 52.037 0.144 0.000 0.700 107 A CB 1.393 20.498 19.000 0.176 0.000 1.296 107 A HN 0.865 nan 8.150 nan 0.000 0.405 108 E N 0.646 120.960 120.200 0.191 0.000 2.191 108 E HA 0.437 4.788 4.350 0.003 0.000 0.278 108 E C -0.784 175.906 176.600 0.150 0.000 0.972 108 E CA -0.764 55.729 56.400 0.154 0.000 0.804 108 E CB 1.996 31.746 29.700 0.083 0.000 1.110 108 E HN 0.414 nan 8.360 nan 0.000 0.394 109 V N 2.786 122.746 119.914 0.077 0.000 2.485 109 V HA 0.014 4.136 4.120 0.003 0.000 0.287 109 V C 0.830 176.850 176.094 -0.122 0.000 1.022 109 V CA 0.787 62.989 62.300 -0.162 0.000 1.067 109 V CB 0.809 32.537 31.823 -0.158 0.000 0.967 109 V HN 0.884 nan 8.190 nan 0.000 0.479 110 A N 5.096 127.824 122.820 -0.153 0.000 2.324 110 A HA 0.418 4.739 4.320 0.003 0.000 0.220 110 A C 0.665 178.201 177.584 -0.079 0.000 1.209 110 A CA 0.142 52.133 52.037 -0.076 0.000 0.918 110 A CB 0.274 19.253 19.000 -0.035 0.000 0.959 110 A HN 0.723 nan 8.150 nan 0.000 0.507 111 K N -0.219 120.132 120.400 -0.082 0.000 2.610 111 K HA 0.549 4.871 4.320 0.003 0.000 0.267 111 K C -2.307 174.272 176.600 -0.035 0.000 0.943 111 K CA -0.519 55.739 56.287 -0.047 0.000 0.862 111 K CB 1.108 33.573 32.500 -0.059 0.000 1.376 111 K HN 0.127 nan 8.250 nan 0.000 0.412 112 I N 5.418 125.967 120.570 -0.036 0.000 2.569 112 I HA 0.430 4.602 4.170 0.003 0.000 0.290 112 I C -0.713 175.397 176.117 -0.011 0.000 1.088 112 I CA -0.893 60.379 61.300 -0.047 0.000 1.047 112 I CB 1.654 39.612 38.000 -0.069 0.000 1.237 112 I HN 0.461 nan 8.210 nan 0.000 0.421 120 Q N 6.400 126.144 119.800 -0.094 0.000 2.368 120 Q HA 0.397 4.739 4.340 0.003 0.000 0.263 120 Q C -0.991 174.824 176.000 -0.308 0.000 1.009 120 Q CA -0.514 55.090 55.803 -0.332 0.000 0.818 120 Q CB 1.021 29.515 28.738 -0.407 0.000 1.239 120 Q HN 0.555 nan 8.270 nan 0.000 0.464 121 I N 3.145 123.470 120.570 -0.409 0.000 2.359 121 I HA 0.351 4.523 4.170 0.003 0.000 0.294 121 I C -0.688 174.975 176.117 -0.757 0.000 0.987 121 I CA -0.783 60.216 61.300 -0.502 0.000 1.225 121 I CB 0.946 38.605 38.000 -0.568 0.000 1.366 121 I HN 0.528 nan 8.210 nan 0.000 0.466 122 W N 5.375 126.299 121.300 -0.626 0.000 2.496 122 W HA 0.573 5.235 4.660 0.002 0.000 0.327 122 W C -0.644 175.401 176.519 -0.791 0.000 1.086 122 W CA -0.088 56.933 57.345 -0.539 0.000 1.222 122 W CB 1.194 30.473 29.460 -0.301 0.000 1.304 122 W HN 0.184 nan 8.180 nan 0.000 0.547 123 F N 1.974 121.726 119.950 -0.330 0.000 2.611 123 F HA 0.481 5.010 4.527 0.003 0.000 0.324 123 F C 0.154 175.852 175.800 -0.169 0.000 1.061 123 F CA -1.425 56.350 58.000 -0.375 0.000 0.954 123 F CB 1.552 40.104 39.000 -0.747 0.000 1.301 123 F HN -0.114 nan 8.300 nan 0.000 0.482 124 K N 2.040 122.542 120.400 0.171 0.000 2.483 124 K HA 0.479 4.801 4.320 0.003 0.000 0.256 124 K C -1.319 175.396 176.600 0.192 0.000 0.961 124 K CA -0.394 55.992 56.287 0.165 0.000 0.873 124 K CB 1.702 34.265 32.500 0.105 0.000 1.107 124 K HN 0.474 nan 8.250 nan 0.000 0.432 125 V N 4.145 124.198 119.914 0.232 0.000 2.715 125 V HA 0.015 4.137 4.120 0.003 0.000 0.299 125 V C 1.925 178.099 176.094 0.132 0.000 1.054 125 V CA 0.043 62.467 62.300 0.206 0.000 1.077 125 V CB 1.431 33.389 31.823 0.226 0.000 0.972 125 V HN 0.776 nan 8.190 nan 0.000 0.484 126 Q N 2.083 121.947 119.800 0.106 0.000 1.990 126 Q HA -0.086 4.256 4.340 0.003 0.000 0.200 126 Q C 0.237 176.279 176.000 0.069 0.000 0.980 126 Q CA 1.262 57.111 55.803 0.076 0.000 0.832 126 Q CB 0.200 28.974 28.738 0.060 0.000 0.897 126 Q HN 0.783 nan 8.270 nan 0.000 0.427 127 D N 1.081 121.523 120.400 0.070 0.000 2.456 127 D HA 0.062 4.704 4.640 0.003 0.000 0.219 127 D C 0.658 177.003 176.300 0.076 0.000 1.126 127 D CA 0.037 54.077 54.000 0.066 0.000 0.890 127 D CB 1.377 42.213 40.800 0.060 0.000 1.025 127 D HN 0.235 nan 8.370 nan 0.000 0.511 128 S N 1.852 117.594 115.700 0.070 0.000 2.507 128 S HA -0.209 4.263 4.470 0.003 0.000 0.235 128 S C 1.761 176.389 174.600 0.046 0.000 0.988 128 S CA 0.341 58.583 58.200 0.070 0.000 0.944 128 S CB -0.017 63.221 63.200 0.064 0.000 0.762 128 S HN 0.469 nan 8.310 nan 0.000 0.526 129 Q N 0.802 120.627 119.800 0.041 0.000 2.369 129 Q HA 0.052 4.394 4.340 0.003 0.000 0.206 129 Q C 1.418 177.414 176.000 -0.006 0.000 0.963 129 Q CA 0.628 56.441 55.803 0.017 0.000 0.894 129 Q CB -0.646 28.111 28.738 0.032 0.000 0.965 129 Q HN 0.457 nan 8.270 nan 0.000 0.475 130 L N 0.465 121.719 121.223 0.053 0.000 2.552 130 L HA 0.081 4.423 4.340 0.003 0.000 0.227 130 L C 2.080 178.962 176.870 0.019 0.000 1.146 130 L CA 0.791 55.697 54.840 0.110 0.000 0.858 130 L CB -0.803 41.358 42.059 0.170 0.000 0.969 130 L HN 0.157 nan 8.230 nan 0.000 0.451 131 M N 0.030 119.623 119.600 -0.011 0.000 2.435 131 M HA -0.195 4.286 4.480 0.003 0.000 0.262 131 M C 1.933 178.177 176.300 -0.093 0.000 1.065 131 M CA 1.119 56.411 55.300 -0.014 0.000 1.076 131 M CB -0.772 31.851 32.600 0.039 0.000 1.403 131 M HN 0.397 nan 8.290 nan 0.000 0.454 132 K N -0.729 119.524 120.400 -0.244 0.000 2.439 132 K HA -0.133 4.188 4.320 0.003 0.000 0.197 132 K C 0.769 177.142 176.600 -0.378 0.000 1.041 132 K CA 1.117 57.199 56.287 -0.341 0.000 0.970 132 K CB -0.322 31.924 32.500 -0.422 0.000 0.773 132 K HN 0.340 nan 8.250 nan 0.000 0.479 133 Y N 0.961 121.256 120.300 -0.008 0.000 2.458 133 Y HA 0.348 4.900 4.550 0.002 0.000 0.256 133 Y C 0.327 176.195 175.900 -0.054 0.000 1.159 133 Y CA -0.827 57.264 58.100 -0.015 0.000 1.261 133 Y CB 0.562 39.017 38.460 -0.008 0.000 1.119 133 Y HN -0.093 nan 8.280 nan 0.000 0.524 134 I N 2.483 123.057 120.570 0.008 0.000 2.371 134 I HA 0.268 4.439 4.170 0.003 0.000 0.282 134 I C -1.013 175.063 176.117 -0.068 0.000 1.031 134 I CA -0.258 60.972 61.300 -0.116 0.000 1.180 134 I CB 0.690 38.514 38.000 -0.293 0.000 1.336 134 I HN -0.013 nan 8.210 nan 0.000 0.467 135 L N 5.632 126.823 121.223 -0.054 0.000 2.346 135 L HA 0.438 4.780 4.340 0.003 0.000 0.274 135 L C -0.416 176.445 176.870 -0.014 0.000 1.007 135 L CA -1.080 53.758 54.840 -0.003 0.000 0.818 135 L CB 1.585 43.648 42.059 0.007 0.000 1.284 135 L HN 0.359 nan 8.230 nan 0.000 0.424 136 Y N 3.838 124.118 120.300 -0.033 0.000 2.717 136 Y HA -0.092 4.459 4.550 0.002 0.000 0.330 136 Y C 0.969 176.825 175.900 -0.072 0.000 1.217 136 Y CA 0.501 58.584 58.100 -0.030 0.000 1.506 136 Y CB 0.210 38.672 38.460 0.004 0.000 1.268 136 Y HN 0.622 nan 8.280 nan 0.000 0.561 137 K N 1.585 121.574 120.400 -0.684 0.000 3.553 137 K HA -0.184 4.138 4.320 0.003 0.000 0.303 137 K C 0.591 176.928 176.600 -0.437 0.000 1.327 137 K CA 0.713 56.708 56.287 -0.487 0.000 0.983 137 K CB -1.735 30.642 32.500 -0.205 0.000 1.275 137 K HN 0.876 nan 8.250 nan 0.000 0.453 138 G N 0.524 109.089 108.800 -0.392 0.000 2.510 138 G HA2 0.587 4.548 3.960 0.003 0.000 0.280 138 G HA3 0.587 4.548 3.960 0.003 0.000 0.280 138 G C -0.192 174.379 174.900 -0.549 0.000 1.386 138 G CA -0.661 44.136 45.100 -0.506 0.000 1.047 138 G HN 0.045 nan 8.290 nan 0.000 0.527 139 F N -1.242 118.648 119.950 -0.099 0.000 2.507 139 F HA 0.769 5.297 4.527 0.002 0.000 0.327 139 F C -0.138 175.627 175.800 -0.058 0.000 1.068 139 F CA -1.391 56.546 58.000 -0.105 0.000 0.965 139 F CB 1.726 40.606 39.000 -0.200 0.000 1.192 139 F HN 0.277 nan 8.300 nan 0.000 0.476 140 I N 0.368 121.023 120.570 0.142 0.000 2.913 140 I HA 0.732 4.904 4.170 0.003 0.000 0.302 140 I C -0.758 175.387 176.117 0.047 0.000 1.246 140 I CA -0.859 60.455 61.300 0.023 0.000 1.010 140 I CB 2.377 40.286 38.000 -0.152 0.000 1.259 140 I HN 0.661 nan 8.210 nan 0.000 0.434 141 G N 7.260 116.066 108.800 0.009 0.000 2.384 141 G HA2 0.635 4.597 3.960 0.003 0.000 0.316 141 G HA3 0.635 4.597 3.960 0.003 0.000 0.316 141 G C -0.951 173.924 174.900 -0.042 0.000 1.160 141 G CA -0.360 44.742 45.100 0.003 0.000 0.936 141 G HN 0.483 nan 8.290 nan 0.000 0.455 142 I N 2.600 123.144 120.570 -0.043 0.000 2.382 142 I HA 0.188 4.359 4.170 0.003 0.000 0.285 142 I C -0.445 175.642 176.117 -0.051 0.000 1.007 142 I CA -0.635 60.614 61.300 -0.083 0.000 1.142 142 I CB 1.836 39.755 38.000 -0.135 0.000 1.289 142 I HN 0.402 nan 8.210 nan 0.000 0.453 143 D N 5.369 125.736 120.400 -0.054 0.000 2.701 143 D HA -0.195 4.447 4.640 0.003 0.000 0.235 143 D C 1.182 177.455 176.300 -0.045 0.000 1.155 143 D CA 1.759 55.736 54.000 -0.038 0.000 0.649 143 D CB -0.788 40.007 40.800 -0.010 0.000 1.050 143 D HN 1.148 nan 8.370 nan 0.000 0.425 144 G N -0.964 107.800 108.800 -0.060 0.000 2.143 144 G HA2 -0.320 3.642 3.960 0.003 0.000 0.249 144 G HA3 -0.320 3.642 3.960 0.003 0.000 0.249 144 G C 0.349 175.232 174.900 -0.027 0.000 0.981 144 G CA 0.262 45.319 45.100 -0.072 0.000 0.665 144 G HN 0.544 nan 8.290 nan 0.000 0.528 145 I N 1.118 121.684 120.570 -0.008 0.000 2.377 145 I HA 0.445 4.617 4.170 0.003 0.000 0.293 145 I C 0.700 176.840 176.117 0.039 0.000 0.987 145 I CA -0.644 60.668 61.300 0.019 0.000 1.185 145 I CB 1.984 39.997 38.000 0.022 0.000 1.341 145 I HN 0.075 nan 8.210 nan 0.000 0.455 146 S N 7.165 122.902 115.700 0.063 0.000 2.405 146 S HA 0.552 5.023 4.470 0.003 0.000 0.291 146 S C -0.366 174.284 174.600 0.083 0.000 1.137 146 S CA -0.282 57.977 58.200 0.098 0.000 1.061 146 S CB -0.293 62.980 63.200 0.120 0.000 1.001 146 S HN 0.385 nan 8.310 nan 0.000 0.507 147 L N 3.143 124.418 121.223 0.087 0.000 2.230 147 L HA 0.621 4.963 4.340 0.003 0.000 0.255 147 L C -0.060 176.843 176.870 0.055 0.000 1.039 147 L CA -1.049 53.830 54.840 0.065 0.000 0.846 147 L CB 2.213 44.306 42.059 0.058 0.000 1.419 147 L HN 0.321 nan 8.230 nan 0.000 0.435 148 T N 0.567 115.121 114.554 0.000 0.000 2.779 148 T HA 0.389 4.741 4.350 0.003 0.000 0.280 148 T C -0.381 174.255 174.700 -0.108 0.000 0.987 148 T CA -0.419 61.624 62.100 -0.096 0.000 0.966 148 T CB 1.679 70.465 68.868 -0.137 0.000 0.933 148 T HN 0.177 nan 8.240 nan 0.000 0.442 149 V N 3.950 123.757 119.914 -0.179 0.000 2.529 149 V HA 0.363 4.485 4.120 0.003 0.000 0.292 149 V C 1.269 177.178 176.094 -0.309 0.000 1.028 149 V CA 0.145 62.348 62.300 -0.161 0.000 1.074 149 V CB 0.431 32.139 31.823 -0.191 0.000 0.958 149 V HN 1.048 nan 8.190 nan 0.000 0.481 150 G N 4.129 112.850 108.800 -0.132 0.000 2.666 150 G HA2 0.394 4.356 3.960 0.003 0.000 0.207 150 G HA3 0.394 4.356 3.960 0.003 0.000 0.207 150 G C -0.199 174.810 174.900 0.181 0.000 1.481 150 G CA -0.571 44.477 45.100 -0.088 0.000 1.071 150 G HN 0.696 nan 8.290 nan 0.000 0.572 151 E N -1.133 119.350 120.200 0.471 0.000 2.437 151 E HA 0.374 4.726 4.350 0.003 0.000 0.263 151 E C -0.194 176.591 176.600 0.308 0.000 1.030 151 E CA 0.088 56.777 56.400 0.482 0.000 0.934 151 E CB 0.992 30.926 29.700 0.390 0.000 0.943 151 E HN 0.193 nan 8.360 nan 0.000 0.444 152 V N 1.312 121.459 119.914 0.388 0.000 2.925 152 V HA 0.639 4.760 4.120 0.003 0.000 0.311 152 V C -0.022 176.274 176.094 0.338 0.000 1.104 152 V CA -0.722 61.805 62.300 0.378 0.000 0.954 152 V CB 2.180 34.178 31.823 0.291 0.000 1.022 152 V HN 0.915 nan 8.190 nan 0.000 0.427 153 T N 0.454 115.217 114.554 0.348 0.000 2.926 153 T HA 0.577 4.929 4.350 0.003 0.000 0.289 153 T C -2.485 172.324 174.700 0.182 0.000 1.054 153 T CA -2.186 60.046 62.100 0.220 0.000 1.015 153 T CB 2.300 71.273 68.868 0.176 0.000 1.167 153 T HN 0.414 nan 8.240 nan 0.000 0.526 154 P HA 0.102 nan 4.420 nan 0.000 0.242 154 P C 1.124 178.488 177.300 0.106 0.000 1.197 154 P CA 0.603 63.759 63.100 0.094 0.000 0.765 154 P CB -0.181 31.554 31.700 0.058 0.000 0.936 155 T N -4.566 110.069 114.554 0.134 0.000 3.058 155 T HA 0.281 4.633 4.350 0.003 0.000 0.247 155 T C 0.831 175.655 174.700 0.207 0.000 0.987 155 T CA -0.157 62.023 62.100 0.133 0.000 1.062 155 T CB 0.389 69.305 68.868 0.081 0.000 1.048 155 T HN -0.014 nan 8.240 nan 0.000 0.468 156 R N 0.337 121.007 120.500 0.283 0.000 2.836 156 R HA 0.710 5.052 4.340 0.003 0.000 0.269 156 R C -1.731 174.930 176.300 0.601 0.000 1.010 156 R CA -1.043 55.300 56.100 0.406 0.000 0.930 156 R CB 1.918 32.427 30.300 0.348 0.000 1.218 156 R HN 0.414 nan 8.270 nan 0.000 0.473 157 F N -0.972 119.203 119.950 0.376 0.000 2.599 157 F HA 0.771 5.300 4.527 0.003 0.000 0.311 157 F C -0.523 175.180 175.800 -0.162 0.000 1.076 157 F CA -1.223 56.851 58.000 0.123 0.000 0.937 157 F CB 1.199 40.251 39.000 0.086 0.000 1.282 157 F HN 0.721 nan 8.300 nan 0.000 0.460 158 C N 2.341 121.296 119.300 -0.574 0.000 2.771 158 C HA 0.999 5.460 4.460 0.003 0.000 0.333 158 C C -0.346 174.460 174.990 -0.306 0.000 1.267 158 C CA -0.386 58.077 59.018 -0.925 0.000 1.721 158 C CB 1.221 27.653 27.740 -2.180 0.000 2.222 158 C HN 1.392 nan 8.230 nan 0.000 0.485 159 V N -0.607 119.099 119.914 -0.346 0.000 2.971 159 V HA 0.636 4.758 4.120 0.003 0.000 0.309 159 V C -1.025 174.870 176.094 -0.331 0.000 1.130 159 V CA -0.386 61.834 62.300 -0.132 0.000 0.964 159 V CB 1.658 33.556 31.823 0.124 0.000 1.029 159 V HN 1.065 nan 8.190 nan 0.000 0.427 160 H N 3.850 122.889 119.070 -0.051 0.000 2.511 160 H HA 0.598 5.155 4.556 0.002 0.000 0.328 160 H C -1.029 174.290 175.328 -0.014 0.000 1.044 160 H CA -0.438 55.586 56.048 -0.041 0.000 1.212 160 H CB 2.116 31.855 29.762 -0.037 0.000 1.428 160 H HN 0.552 nan 8.280 nan 0.000 0.483 161 L N 5.145 126.410 121.223 0.070 0.000 2.295 161 L HA 0.262 4.604 4.340 0.003 0.000 0.285 161 L C 0.618 177.514 176.870 0.044 0.000 1.035 161 L CA -1.041 53.828 54.840 0.049 0.000 0.806 161 L CB 1.330 43.406 42.059 0.028 0.000 1.214 161 L HN 0.441 nan 8.230 nan 0.000 0.426 162 I N 1.381 121.973 120.570 0.036 0.000 2.581 162 I HA 0.275 4.447 4.170 0.003 0.000 0.288 162 I C -1.903 174.223 176.117 0.015 0.000 1.047 162 I CA -2.544 58.770 61.300 0.024 0.000 1.374 162 I CB 0.026 38.038 38.000 0.019 0.000 1.423 162 I HN 0.333 nan 8.210 nan 0.000 0.549 163 P HA -0.140 nan 4.420 nan 0.000 0.221 163 P C 1.298 178.597 177.300 -0.002 0.000 1.145 163 P CA 1.232 64.333 63.100 0.002 0.000 0.795 163 P CB 0.391 32.091 31.700 0.000 0.000 0.775 164 E N -0.212 119.989 120.200 0.001 0.000 2.006 164 E HA -0.132 4.219 4.350 0.003 0.000 0.192 164 E C 1.902 178.501 176.600 -0.001 0.000 0.993 164 E CA 1.960 58.359 56.400 -0.001 0.000 0.808 164 E CB -1.308 28.393 29.700 0.002 0.000 0.764 164 E HN 0.033 nan 8.360 nan 0.000 0.449 165 T N 1.548 116.106 114.554 0.006 0.000 2.624 165 T HA -0.252 4.099 4.350 0.003 0.000 0.266 165 T C 1.875 176.577 174.700 0.003 0.000 1.050 165 T CA 1.888 63.994 62.100 0.010 0.000 1.163 165 T CB -0.600 68.280 68.868 0.020 0.000 0.861 165 T HN 0.147 nan 8.240 nan 0.000 0.443 166 L N 0.239 121.462 121.223 0.001 0.000 2.189 166 L HA -0.092 4.250 4.340 0.003 0.000 0.214 166 L C 2.117 178.972 176.870 -0.025 0.000 1.097 166 L CA 1.092 55.927 54.840 -0.008 0.000 0.764 166 L CB -0.229 41.827 42.059 -0.007 0.000 0.900 166 L HN 0.129 nan 8.230 nan 0.000 0.436 167 E N -0.990 119.195 120.200 -0.026 0.000 2.789 167 E HA 0.123 4.474 4.350 0.003 0.000 0.208 167 E C 0.998 177.575 176.600 -0.039 0.000 0.988 167 E CA 0.053 56.428 56.400 -0.043 0.000 1.092 167 E CB 0.431 30.105 29.700 -0.043 0.000 1.066 167 E HN 0.281 nan 8.360 nan 0.000 0.465 168 R N -0.901 119.584 120.500 -0.025 0.000 2.435 168 R HA 0.150 4.491 4.340 0.003 0.000 0.221 168 R C 1.008 177.304 176.300 -0.007 0.000 0.885 168 R CA 0.565 56.658 56.100 -0.011 0.000 1.018 168 R CB 0.899 31.201 30.300 0.003 0.000 1.259 168 R HN 0.142 nan 8.270 nan 0.000 0.597 169 T N -1.914 112.631 114.554 -0.014 0.000 2.883 169 T HA 0.162 4.514 4.350 0.003 0.000 0.284 169 T C 1.015 175.698 174.700 -0.027 0.000 1.041 169 T CA -0.331 61.765 62.100 -0.007 0.000 1.007 169 T CB 2.001 70.874 68.868 0.009 0.000 1.220 169 T HN 0.022 nan 8.240 nan 0.000 0.552 170 T N -0.737 113.812 114.554 -0.009 0.000 3.107 170 T HA 0.227 4.579 4.350 0.003 0.000 0.249 170 T C 1.792 176.495 174.700 0.004 0.000 1.096 170 T CA -0.206 61.885 62.100 -0.016 0.000 1.012 170 T CB -0.499 68.384 68.868 0.025 0.000 0.977 170 T HN 0.475 nan 8.240 nan 0.000 0.527 171 L N 0.972 122.205 121.223 0.017 0.000 2.017 171 L HA 0.041 4.383 4.340 0.003 0.000 0.208 171 L C 2.888 179.774 176.870 0.027 0.000 1.073 171 L CA 1.893 56.759 54.840 0.043 0.000 0.745 171 L CB -1.030 41.065 42.059 0.059 0.000 0.894 171 L HN 0.538 nan 8.230 nan 0.000 0.432 172 G N -0.542 108.260 108.800 0.003 0.000 2.470 172 G HA2 -0.238 3.724 3.960 0.003 0.000 0.220 172 G HA3 -0.238 3.724 3.960 0.003 0.000 0.220 172 G C 1.498 176.385 174.900 -0.022 0.000 1.121 172 G CA 0.361 45.454 45.100 -0.012 0.000 0.766 172 G HN 0.368 nan 8.290 nan 0.000 0.553 173 K N 0.219 120.602 120.400 -0.027 0.000 2.444 173 K HA 0.097 4.419 4.320 0.003 0.000 0.193 173 K C 0.330 176.924 176.600 -0.011 0.000 1.024 173 K CA 0.064 56.331 56.287 -0.033 0.000 1.077 173 K CB 0.280 32.744 32.500 -0.061 0.000 0.833 173 K HN 0.113 nan 8.250 nan 0.000 0.517 174 K N 1.978 122.380 120.400 0.004 0.000 2.270 174 K HA 0.172 4.494 4.320 0.003 0.000 0.276 174 K C 0.221 176.818 176.600 -0.005 0.000 1.023 174 K CA 0.066 56.363 56.287 0.016 0.000 0.955 174 K CB 0.974 33.505 32.500 0.050 0.000 0.975 174 K HN -0.088 nan 8.250 nan 0.000 0.471 175 K N 1.515 121.914 120.400 -0.002 0.000 2.238 175 K HA 0.308 4.630 4.320 0.003 0.000 0.239 175 K C 0.056 176.643 176.600 -0.021 0.000 0.987 175 K CA -1.289 54.989 56.287 -0.015 0.000 0.857 175 K CB 1.271 33.766 32.500 -0.009 0.000 1.154 175 K HN 0.283 nan 8.250 nan 0.000 0.439 176 L N 0.992 122.195 121.223 -0.033 0.000 2.559 176 L HA -0.023 4.319 4.340 0.003 0.000 0.282 176 L C 1.209 178.068 176.870 -0.018 0.000 1.232 176 L CA 2.106 56.922 54.840 -0.039 0.000 0.885 176 L CB -0.156 41.878 42.059 -0.041 0.000 1.131 176 L HN 0.998 nan 8.230 nan 0.000 0.498 177 G N 2.563 111.355 108.800 -0.014 0.000 2.184 177 G HA2 -0.221 3.740 3.960 0.003 0.000 0.264 177 G HA3 -0.221 3.740 3.960 0.003 0.000 0.264 177 G C 0.438 175.354 174.900 0.025 0.000 0.975 177 G CA 0.223 45.327 45.100 0.007 0.000 0.642 177 G HN 1.164 nan 8.290 nan 0.000 0.536 178 A N -0.004 122.834 122.820 0.030 0.000 2.407 178 A HA 0.677 4.999 4.320 0.003 0.000 0.248 178 A C 0.768 178.402 177.584 0.084 0.000 1.082 178 A CA 0.083 52.151 52.037 0.052 0.000 0.785 178 A CB 0.346 19.378 19.000 0.054 0.000 1.020 178 A HN 0.461 nan 8.150 nan 0.000 0.489 179 R N 0.549 121.095 120.500 0.075 0.000 2.312 179 R HA 0.481 4.823 4.340 0.003 0.000 0.311 179 R C -0.670 175.678 176.300 0.080 0.000 1.004 179 R CA -0.244 55.904 56.100 0.080 0.000 0.902 179 R CB 1.188 31.521 30.300 0.056 0.000 1.073 179 R HN 0.695 nan 8.270 nan 0.000 0.457 180 V N 0.783 120.746 119.914 0.081 0.000 2.769 180 V HA 0.484 4.606 4.120 0.003 0.000 0.312 180 V C -0.355 175.734 176.094 -0.007 0.000 1.061 180 V CA -1.353 60.969 62.300 0.037 0.000 0.931 180 V CB 2.077 33.917 31.823 0.027 0.000 1.010 180 V HN 0.583 nan 8.190 nan 0.000 0.433 181 N N 2.467 121.153 118.700 -0.023 0.000 2.497 181 N HA 0.540 5.281 4.740 0.003 0.000 0.271 181 N C -0.745 174.727 175.510 -0.064 0.000 1.142 181 N CA 0.010 53.035 53.050 -0.042 0.000 0.965 181 N CB 1.322 39.780 38.487 -0.048 0.000 1.077 181 N HN 0.751 nan 8.380 nan 0.000 0.462 182 I N 1.004 121.537 120.570 -0.062 0.000 2.362 182 I HA 0.184 4.355 4.170 0.003 0.000 0.289 182 I C 0.365 176.435 176.117 -0.079 0.000 0.994 182 I CA -0.474 60.787 61.300 -0.065 0.000 1.158 182 I CB 1.420 39.399 38.000 -0.034 0.000 1.315 182 I HN 0.336 nan 8.210 nan 0.000 0.451 183 E N 7.081 127.240 120.200 -0.068 0.000 2.145 183 E HA 0.336 4.688 4.350 0.003 0.000 0.262 183 E C -0.963 175.617 176.600 -0.033 0.000 0.883 183 E CA -0.837 55.530 56.400 -0.056 0.000 0.748 183 E CB 1.100 30.775 29.700 -0.042 0.000 1.140 183 E HN 0.353 nan 8.360 nan 0.000 0.417 184 I N 3.910 124.461 120.570 -0.032 0.000 2.471 184 I HA 0.010 4.181 4.170 0.003 0.000 0.286 184 I C 0.304 176.408 176.117 -0.022 0.000 1.079 184 I CA -0.345 60.940 61.300 -0.026 0.000 1.398 184 I CB 0.564 38.532 38.000 -0.053 0.000 1.403 184 I HN 0.659 nan 8.210 nan 0.000 0.530 185 D N 10.157 130.575 120.400 0.030 0.000 2.502 185 D HA -0.005 4.637 4.640 0.003 0.000 0.249 185 D C -1.464 174.820 176.300 -0.026 0.000 1.188 185 D CA -0.875 53.153 54.000 0.047 0.000 0.890 185 D CB 1.003 41.944 40.800 0.234 0.000 1.140 185 D HN 0.267 nan 8.370 nan 0.000 0.505 186 P HA -0.185 nan 4.420 nan 0.000 0.215 186 P C 0.891 178.149 177.300 -0.070 0.000 1.153 186 P CA 1.425 64.470 63.100 -0.090 0.000 0.853 186 P CB 0.153 31.797 31.700 -0.092 0.000 0.788 187 Q N -0.933 118.843 119.800 -0.040 0.000 2.167 187 Q HA -0.064 4.278 4.340 0.003 0.000 0.202 187 Q C 2.094 178.124 176.000 0.051 0.000 0.970 187 Q CA 1.678 57.483 55.803 0.004 0.000 0.855 187 Q CB -1.583 27.165 28.738 0.016 0.000 0.911 187 Q HN 0.210 nan 8.270 nan 0.000 0.438 188 T N 0.586 115.189 114.554 0.081 0.000 2.821 188 T HA -0.200 4.151 4.350 0.003 0.000 0.267 188 T C 1.758 176.513 174.700 0.091 0.000 1.046 188 T CA 1.406 63.579 62.100 0.122 0.000 1.139 188 T CB -0.127 68.841 68.868 0.166 0.000 0.871 188 T HN 0.358 nan 8.240 nan 0.000 0.454 189 Q N 0.971 120.726 119.800 -0.075 0.000 2.046 189 Q HA -0.021 4.320 4.340 0.003 0.000 0.200 189 Q C 2.461 178.442 176.000 -0.031 0.000 0.975 189 Q CA 1.584 57.225 55.803 -0.270 0.000 0.836 189 Q CB -0.428 28.029 28.738 -0.469 0.000 0.896 189 Q HN 0.481 nan 8.270 nan 0.000 0.428 190 A N -0.101 122.702 122.820 -0.028 0.000 1.873 190 A HA -0.200 4.121 4.320 0.003 0.000 0.218 190 A C 2.265 179.881 177.584 0.052 0.000 1.193 190 A CA 1.921 53.965 52.037 0.010 0.000 0.629 190 A CB -1.111 17.888 19.000 -0.001 0.000 0.826 190 A HN 0.322 nan 8.150 nan 0.000 0.447 191 V N -0.510 119.444 119.914 0.066 0.000 2.261 191 V HA -0.247 3.875 4.120 0.003 0.000 0.246 191 V C 2.557 178.712 176.094 0.101 0.000 1.047 191 V CA 2.020 64.367 62.300 0.079 0.000 1.015 191 V CB -0.969 30.905 31.823 0.085 0.000 0.642 191 V HN 0.365 nan 8.190 nan 0.000 0.446 192 V N 0.289 120.297 119.914 0.157 0.000 2.332 192 V HA -0.284 3.838 4.120 0.003 0.000 0.248 192 V C 2.308 178.498 176.094 0.160 0.000 1.055 192 V CA 2.281 64.690 62.300 0.183 0.000 1.038 192 V CB -0.713 31.309 31.823 0.331 0.000 0.651 192 V HN 0.575 nan 8.190 nan 0.000 0.450 193 D N -0.268 120.241 120.400 0.183 0.000 2.097 193 D HA -0.127 4.515 4.640 0.003 0.000 0.195 193 D C 2.314 178.660 176.300 0.077 0.000 0.989 193 D CA 1.879 55.958 54.000 0.132 0.000 0.827 193 D CB -0.526 40.341 40.800 0.113 0.000 0.966 193 D HN 0.391 nan 8.370 nan 0.000 0.456 194 T N 0.818 115.410 114.554 0.064 0.000 2.684 194 T HA -0.121 4.231 4.350 0.003 0.000 0.267 194 T C 2.261 176.986 174.700 0.042 0.000 1.036 194 T CA 0.937 63.064 62.100 0.045 0.000 1.148 194 T CB -0.454 68.437 68.868 0.040 0.000 0.863 194 T HN -0.041 nan 8.240 nan 0.000 0.436 195 V N 2.359 122.302 119.914 0.048 0.000 2.252 195 V HA -0.227 3.894 4.120 0.003 0.000 0.249 195 V C 2.687 178.800 176.094 0.032 0.000 1.056 195 V CA 1.954 64.277 62.300 0.038 0.000 1.022 195 V CB -0.660 31.187 31.823 0.040 0.000 0.641 195 V HN 0.609 nan 8.190 nan 0.000 0.445 196 E N -0.025 120.197 120.200 0.037 0.000 2.110 196 E HA -0.236 4.116 4.350 0.003 0.000 0.193 196 E C 2.303 178.918 176.600 0.026 0.000 0.988 196 E CA 0.984 57.401 56.400 0.028 0.000 0.804 196 E CB -0.345 29.371 29.700 0.026 0.000 0.745 196 E HN 0.550 nan 8.360 nan 0.000 0.458 197 R N 0.844 121.362 120.500 0.031 0.000 2.088 197 R HA -0.137 4.205 4.340 0.003 0.000 0.232 197 R C 2.626 178.939 176.300 0.021 0.000 1.136 197 R CA 1.701 57.817 56.100 0.026 0.000 0.926 197 R CB -0.663 29.653 30.300 0.027 0.000 0.837 197 R HN 0.031 nan 8.270 nan 0.000 0.429 198 V N 1.872 121.799 119.914 0.021 0.000 2.278 198 V HA -0.309 3.813 4.120 0.003 0.000 0.251 198 V C 2.399 178.503 176.094 0.015 0.000 1.062 198 V CA 2.002 64.313 62.300 0.018 0.000 1.038 198 V CB -0.542 31.293 31.823 0.019 0.000 0.646 198 V HN 0.355 nan 8.190 nan 0.000 0.447 199 L N -0.290 120.943 121.223 0.016 0.000 2.127 199 L HA -0.182 4.159 4.340 0.003 0.000 0.211 199 L C 2.678 179.555 176.870 0.012 0.000 1.089 199 L CA 1.411 56.259 54.840 0.013 0.000 0.757 199 L CB -0.833 41.233 42.059 0.012 0.000 0.899 199 L HN 0.398 nan 8.230 nan 0.000 0.434 200 A N 0.286 123.113 122.820 0.013 0.000 1.855 200 A HA -0.149 4.172 4.320 0.003 0.000 0.215 200 A C 2.611 180.202 177.584 0.011 0.000 1.191 200 A CA 1.632 53.676 52.037 0.012 0.000 0.613 200 A CB -0.816 18.192 19.000 0.014 0.000 0.829 200 A HN 0.363 nan 8.150 nan 0.000 0.442 201 A N -0.131 122.696 122.820 0.011 0.000 1.903 201 A HA -0.269 4.053 4.320 0.003 0.000 0.219 201 A C 2.235 179.825 177.584 0.009 0.000 1.191 201 A CA 1.865 53.908 52.037 0.010 0.000 0.638 201 A CB -0.627 18.380 19.000 0.011 0.000 0.823 201 A HN 0.535 nan 8.150 nan 0.000 0.451 202 R N -0.728 119.778 120.500 0.009 0.000 2.127 202 R HA -0.180 4.162 4.340 0.003 0.000 0.238 202 R C 2.290 178.595 176.300 0.007 0.000 1.134 202 R CA 1.612 57.717 56.100 0.008 0.000 0.975 202 R CB -0.276 30.029 30.300 0.009 0.000 0.865 202 R HN 0.899 nan 8.270 nan 0.000 0.447 203 E N 0.704 120.909 120.200 0.007 0.000 2.102 203 E HA -0.091 4.260 4.350 0.003 0.000 0.190 203 E C 1.257 177.861 176.600 0.006 0.000 0.971 203 E CA 0.618 57.022 56.400 0.007 0.000 0.821 203 E CB -0.041 29.663 29.700 0.007 0.000 0.777 203 E HN 0.365 nan 8.360 nan 0.000 0.460 204 N N 1.013 119.717 118.700 0.007 0.000 2.104 204 N HA -0.147 4.594 4.740 0.003 0.000 0.190 204 N C 1.780 177.294 175.510 0.006 0.000 1.024 204 N CA 1.160 54.214 53.050 0.007 0.000 0.853 204 N CB -0.189 38.303 38.487 0.007 0.000 1.008 204 N HN 0.205 nan 8.380 nan 0.000 0.424 205 A N 0.595 123.419 122.820 0.006 0.000 2.248 205 A HA -0.022 4.300 4.320 0.003 0.000 0.210 205 A C 0.971 178.558 177.584 0.005 0.000 1.174 205 A CA 0.466 52.507 52.037 0.006 0.000 0.750 205 A CB -0.380 18.624 19.000 0.006 0.000 0.780 205 A HN 0.329 nan 8.150 nan 0.000 0.478 206 M N 0.000 119.603 119.600 0.005 0.000 2.572 206 M HA 0.000 4.482 4.480 0.003 0.000 0.227 206 M CA 0.000 55.303 55.300 0.005 0.000 0.988 206 M CB 0.000 32.603 32.600 0.005 0.000 1.302 206 M HN 0.000 nan 8.290 nan 0.000 0.411