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 1rz8_1_C DATA FIRST_RESID 1 DATA SEQUENCE DIVMTQSPAT LSVSPGERAT LScRASESVS SDLAWYQQKP GQAPRLLIYG DATA SEQUENCE ASTRATGVPA RFSGSGSGAE FTLTISSLQS EDFAVYYcQQ YNNWRYTFGQ DATA SEQUENCE GTRLEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN RG 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.311 176.300 0.019 0.000 2.045 1 D CA 0.000 54.006 54.000 0.011 0.000 0.868 1 D CB 0.000 40.806 40.800 0.009 0.000 0.688 2 I N 2.848 123.431 120.570 0.022 0.000 2.337 2 I HA 0.261 4.431 4.170 -0.000 0.000 0.291 2 I C 0.290 176.422 176.117 0.025 0.000 1.046 2 I CA -0.790 60.524 61.300 0.024 0.000 1.324 2 I CB 1.370 39.383 38.000 0.022 0.000 1.409 2 I HN 0.133 nan 8.210 nan 0.000 0.494 3 V N 7.808 127.740 119.914 0.030 0.000 2.406 3 V HA 0.257 4.377 4.120 -0.000 0.000 0.272 3 V C 0.423 176.541 176.094 0.040 0.000 1.043 3 V CA -0.459 61.863 62.300 0.037 0.000 0.915 3 V CB 1.200 33.047 31.823 0.039 0.000 0.988 3 V HN 0.564 nan 8.190 nan 0.000 0.466 4 M N 4.174 123.800 119.600 0.043 0.000 2.080 4 M HA 0.363 4.843 4.480 -0.000 0.000 0.350 4 M C -0.032 176.308 176.300 0.066 0.000 1.173 4 M CA -0.025 55.299 55.300 0.039 0.000 1.052 4 M CB 0.790 33.397 32.600 0.011 0.000 1.577 4 M HN 0.494 nan 8.290 nan 0.000 0.455 5 T N 4.265 118.862 114.554 0.071 0.000 2.772 5 T HA 0.438 4.788 4.350 -0.000 0.000 0.288 5 T C 0.058 174.819 174.700 0.100 0.000 0.994 5 T CA -0.560 61.589 62.100 0.083 0.000 0.951 5 T CB 1.166 70.078 68.868 0.073 0.000 0.933 5 T HN 0.490 nan 8.240 nan 0.000 0.447 6 Q N 1.941 121.808 119.800 0.112 0.000 2.245 6 Q HA 0.670 5.010 4.340 -0.000 0.000 0.256 6 Q C -0.344 175.731 176.000 0.125 0.000 0.942 6 Q CA -0.814 55.075 55.803 0.143 0.000 0.896 6 Q CB 1.688 30.524 28.738 0.163 0.000 1.272 6 Q HN 0.764 nan 8.270 nan 0.000 0.442 7 S N 1.160 116.942 115.700 0.136 0.000 2.546 7 S HA 0.713 5.183 4.470 -0.000 0.000 0.274 7 S C -2.846 171.815 174.600 0.101 0.000 1.121 7 S CA -1.549 56.712 58.200 0.102 0.000 0.887 7 S CB 2.004 65.255 63.200 0.085 0.000 1.094 7 S HN 0.237 nan 8.310 nan 0.000 0.474 8 P HA 0.472 nan 4.420 nan 0.000 0.279 8 P C 0.702 178.044 177.300 0.069 0.000 1.282 8 P CA -0.483 62.657 63.100 0.066 0.000 0.788 8 P CB 0.389 32.121 31.700 0.055 0.000 1.139 9 A N -0.838 122.017 122.820 0.059 0.000 1.929 9 A HA 0.029 4.349 4.320 -0.000 0.000 0.216 9 A C 1.109 178.724 177.584 0.051 0.000 1.176 9 A CA 1.875 53.944 52.037 0.054 0.000 0.628 9 A CB -0.907 18.121 19.000 0.047 0.000 0.816 9 A HN 0.545 nan 8.150 nan 0.000 0.444 10 T N -1.007 113.581 114.554 0.057 0.000 2.916 10 T HA 0.555 4.905 4.350 -0.000 0.000 0.298 10 T C -1.606 173.140 174.700 0.075 0.000 1.031 10 T CA -0.463 61.677 62.100 0.067 0.000 0.993 10 T CB 0.982 69.889 68.868 0.065 0.000 1.045 10 T HN 0.205 nan 8.240 nan 0.000 0.454 11 L N 3.473 124.751 121.223 0.092 0.000 2.381 11 L HA 0.841 5.181 4.340 -0.000 0.000 0.268 11 L C -0.690 176.251 176.870 0.119 0.000 0.997 11 L CA -0.204 54.688 54.840 0.087 0.000 0.818 11 L CB 2.355 44.451 42.059 0.061 0.000 1.310 11 L HN 0.644 nan 8.230 nan 0.000 0.416 12 S N 3.104 118.869 115.700 0.109 0.000 2.707 12 S HA 0.865 5.335 4.470 -0.000 0.000 0.303 12 S C -1.564 173.092 174.600 0.093 0.000 1.132 12 S CA -0.414 57.869 58.200 0.137 0.000 1.046 12 S CB 0.985 64.285 63.200 0.167 0.000 1.004 12 S HN 0.408 nan 8.310 nan 0.000 0.483 13 V N 4.105 124.066 119.914 0.078 0.000 2.760 13 V HA 0.486 4.606 4.120 -0.000 0.000 0.309 13 V C 0.018 176.121 176.094 0.014 0.000 1.077 13 V CA -0.877 61.444 62.300 0.034 0.000 0.910 13 V CB 2.295 34.122 31.823 0.006 0.000 1.008 13 V HN 0.937 nan 8.190 nan 0.000 0.424 14 S N 6.248 121.945 115.700 -0.004 0.000 2.563 14 S HA 0.183 4.653 4.470 -0.000 0.000 0.284 14 S C -2.230 172.348 174.600 -0.036 0.000 1.331 14 S CA -0.441 57.742 58.200 -0.028 0.000 1.047 14 S CB 0.284 63.468 63.200 -0.026 0.000 0.859 14 S HN 0.695 nan 8.310 nan 0.000 0.514 15 P HA 0.153 nan 4.420 nan 0.000 0.269 15 P C 0.994 178.266 177.300 -0.047 0.000 1.209 15 P CA 0.605 63.677 63.100 -0.047 0.000 0.776 15 P CB 0.356 32.023 31.700 -0.056 0.000 0.876 16 G N 1.174 109.943 108.800 -0.051 0.000 2.284 16 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.247 16 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.247 16 G C 0.319 175.183 174.900 -0.060 0.000 1.012 16 G CA -0.017 45.050 45.100 -0.055 0.000 0.618 16 G HN 0.575 nan 8.290 nan 0.000 0.521 17 E N 0.241 120.407 120.200 -0.056 0.000 2.385 17 E HA 0.447 4.797 4.350 -0.000 0.000 0.254 17 E C 0.660 177.215 176.600 -0.074 0.000 1.228 17 E CA -0.626 55.740 56.400 -0.055 0.000 0.956 17 E CB 0.619 30.294 29.700 -0.040 0.000 1.116 17 E HN 0.481 nan 8.360 nan 0.000 0.507 18 R N -0.126 120.330 120.500 -0.072 0.000 2.312 18 R HA 0.490 4.830 4.340 -0.000 0.000 0.311 18 R C -1.142 175.104 176.300 -0.090 0.000 1.004 18 R CA -0.262 55.783 56.100 -0.093 0.000 0.902 18 R CB 0.853 31.104 30.300 -0.083 0.000 1.073 18 R HN 0.443 nan 8.270 nan 0.000 0.457 19 A N 3.239 125.984 122.820 -0.125 0.000 2.303 19 A HA 0.453 4.773 4.320 -0.000 0.000 0.320 19 A C -0.890 176.604 177.584 -0.150 0.000 1.192 19 A CA -0.577 51.386 52.037 -0.123 0.000 0.821 19 A CB 1.638 20.551 19.000 -0.145 0.000 1.188 19 A HN 0.719 nan 8.150 nan 0.000 0.492 20 T N 4.452 118.939 114.554 -0.111 0.000 2.842 20 T HA 0.443 4.793 4.350 -0.000 0.000 0.308 20 T C -0.375 174.271 174.700 -0.090 0.000 1.041 20 T CA -0.288 61.746 62.100 -0.109 0.000 0.964 20 T CB 0.225 69.055 68.868 -0.063 0.000 0.972 20 T HN 0.444 nan 8.240 nan 0.000 0.460 21 L N 2.742 123.874 121.223 -0.152 0.000 2.307 21 L HA 0.595 4.935 4.340 -0.000 0.000 0.282 21 L C 0.653 177.565 176.870 0.071 0.000 1.051 21 L CA -0.463 54.329 54.840 -0.081 0.000 0.804 21 L CB 1.558 43.468 42.059 -0.250 0.000 1.197 21 L HN 0.564 nan 8.230 nan 0.000 0.431 22 S N 2.116 117.940 115.700 0.207 0.000 2.537 22 S HA 0.579 5.049 4.470 -0.000 0.000 0.301 22 S C -0.875 173.967 174.600 0.402 0.000 1.092 22 S CA -0.455 57.916 58.200 0.285 0.000 1.048 22 S CB 1.500 64.799 63.200 0.165 0.000 1.053 22 S HN 0.776 nan 8.310 nan 0.000 0.501 23 c N 5.601 124.436 118.600 0.393 0.000 2.599 23 c HA 0.636 5.206 4.570 -0.000 0.000 0.354 23 c C -0.901 173.341 174.090 0.252 0.000 1.092 23 c CA -0.534 55.949 56.329 0.257 0.000 1.280 23 c CB -0.054 42.482 42.510 0.044 0.000 1.829 23 c HN 1.057 nan 8.230 nan 0.000 0.454 24 R N 3.599 124.201 120.500 0.169 0.000 2.589 24 R HA 0.811 5.151 4.340 -0.000 0.000 0.293 24 R C -0.247 176.128 176.300 0.126 0.000 0.963 24 R CA -0.285 55.907 56.100 0.154 0.000 0.905 24 R CB 2.023 32.384 30.300 0.101 0.000 1.144 24 R HN 0.838 nan 8.270 nan 0.000 0.459 25 A N 0.583 123.486 122.820 0.139 0.000 2.320 25 A HA 0.294 4.614 4.320 -0.000 0.000 0.334 25 A C 0.752 178.378 177.584 0.069 0.000 1.147 25 A CA -0.662 51.433 52.037 0.097 0.000 0.820 25 A CB 1.252 20.328 19.000 0.128 0.000 1.218 25 A HN 0.832 nan 8.150 nan 0.000 0.482 26 S N -0.044 115.686 115.700 0.050 0.000 2.607 26 S HA 0.177 4.647 4.470 -0.000 0.000 0.224 26 S C 0.284 174.906 174.600 0.036 0.000 0.969 26 S CA 0.677 58.901 58.200 0.040 0.000 0.927 26 S CB -0.735 62.486 63.200 0.034 0.000 0.772 26 S HN 0.994 nan 8.310 nan 0.000 0.533 27 E N -0.848 119.378 120.200 0.043 0.000 2.398 27 E HA 0.316 4.666 4.350 -0.000 0.000 0.280 27 E C -1.198 175.433 176.600 0.050 0.000 1.122 27 E CA -0.891 55.532 56.400 0.038 0.000 0.873 27 E CB 0.177 29.896 29.700 0.032 0.000 1.294 27 E HN -0.057 nan 8.360 nan 0.000 0.435 28 S N -0.095 115.631 115.700 0.044 0.000 2.549 28 S HA 0.175 4.645 4.470 -0.000 0.000 0.286 28 S C 0.635 175.270 174.600 0.058 0.000 1.314 28 S CA 0.227 58.461 58.200 0.056 0.000 1.062 28 S CB 0.523 63.744 63.200 0.035 0.000 0.865 28 S HN 0.957 nan 8.310 nan 0.000 0.498 29 V N 1.723 121.690 119.914 0.088 0.000 3.078 29 V HA 0.396 4.516 4.120 -0.000 0.000 0.344 29 V C 0.732 176.834 176.094 0.013 0.000 1.409 29 V CA 0.208 62.515 62.300 0.010 0.000 1.146 29 V CB -1.194 30.583 31.823 -0.075 0.000 1.126 29 V HN 0.918 nan 8.190 nan 0.000 0.513 30 S N 1.666 117.414 115.700 0.080 0.000 4.138 30 S HA -0.330 4.140 4.470 -0.000 0.000 0.574 30 S C 1.212 175.903 174.600 0.151 0.000 1.895 30 S CA 1.995 60.241 58.200 0.076 0.000 4.239 30 S CB -1.678 61.536 63.200 0.022 0.000 0.264 30 S HN 0.821 nan 8.310 nan 0.000 0.489 31 S N 1.515 117.251 115.700 0.059 0.000 2.629 31 S HA 0.205 4.675 4.470 -0.000 0.000 0.236 31 S C -0.525 173.994 174.600 -0.136 0.000 1.010 31 S CA -0.250 57.994 58.200 0.073 0.000 0.981 31 S CB 0.186 63.432 63.200 0.078 0.000 0.919 31 S HN 0.503 nan 8.310 nan 0.000 0.514 32 D N 2.723 122.910 120.400 -0.355 0.000 2.934 32 D HA 0.112 4.752 4.640 -0.000 0.000 0.237 32 D C -0.463 175.053 176.300 -1.307 0.000 1.158 32 D CA 0.175 53.572 54.000 -1.005 0.000 0.971 32 D CB 0.175 40.404 40.800 -0.951 0.000 1.123 32 D HN 0.224 nan 8.370 nan 0.000 0.467 33 L N 0.981 121.721 121.223 -0.806 0.000 2.362 33 L HA 0.688 5.028 4.340 -0.000 0.000 0.275 33 L C -1.156 175.531 176.870 -0.305 0.000 0.998 33 L CA -0.596 53.790 54.840 -0.756 0.000 0.820 33 L CB 1.724 42.974 42.059 -1.348 0.000 1.270 33 L HN 0.008 nan 8.230 nan 0.000 0.415 34 A N 4.274 126.980 122.820 -0.190 0.000 2.380 34 A HA 0.778 5.098 4.320 -0.000 0.000 0.315 34 A C -2.054 175.358 177.584 -0.287 0.000 1.101 34 A CA -0.519 51.470 52.037 -0.081 0.000 0.771 34 A CB 1.047 20.061 19.000 0.023 0.000 1.287 34 A HN 0.760 nan 8.150 nan 0.000 0.436 35 W N 0.188 121.362 121.300 -0.211 0.000 2.632 35 W HA 0.670 5.330 4.660 -0.000 0.000 0.328 35 W C -1.127 175.239 176.519 -0.255 0.000 1.044 35 W CA 0.063 57.366 57.345 -0.070 0.000 1.225 35 W CB 1.617 31.094 29.460 0.030 0.000 1.396 35 W HN 0.629 nan 8.180 nan 0.000 0.499 36 Y N 0.934 121.527 120.300 0.488 0.000 2.536 36 Y HA 0.383 4.933 4.550 -0.000 0.000 0.347 36 Y C -0.162 175.896 175.900 0.263 0.000 1.000 36 Y CA -1.373 56.918 58.100 0.319 0.000 1.051 36 Y CB 2.163 40.789 38.460 0.275 0.000 1.259 36 Y HN 0.270 nan 8.280 nan 0.000 0.468 37 Q N 2.628 122.558 119.800 0.217 0.000 2.333 37 Q HA 0.316 4.656 4.340 -0.000 0.000 0.268 37 Q C -1.530 174.405 176.000 -0.108 0.000 1.007 37 Q CA -0.799 54.907 55.803 -0.162 0.000 0.810 37 Q CB 1.613 30.238 28.738 -0.187 0.000 1.264 37 Q HN 0.805 nan 8.270 nan 0.000 0.452 38 Q N 4.339 124.035 119.800 -0.174 0.000 2.381 38 Q HA 0.323 4.663 4.340 -0.000 0.000 0.263 38 Q C -1.270 174.633 176.000 -0.162 0.000 1.030 38 Q CA -0.472 55.284 55.803 -0.079 0.000 0.772 38 Q CB 1.105 29.881 28.738 0.062 0.000 1.232 38 Q HN 0.469 nan 8.270 nan 0.000 0.476 39 K N 4.217 124.543 120.400 -0.124 0.000 2.185 39 K HA 0.357 4.677 4.320 -0.000 0.000 0.271 39 K C -2.279 174.292 176.600 -0.048 0.000 1.013 39 K CA -1.818 54.404 56.287 -0.108 0.000 0.943 39 K CB 0.672 33.152 32.500 -0.033 0.000 0.998 39 K HN 0.496 nan 8.250 nan 0.000 0.468 40 P HA -0.138 nan 4.420 nan 0.000 0.262 40 P C 0.592 177.914 177.300 0.037 0.000 1.182 40 P CA 0.916 64.038 63.100 0.036 0.000 0.761 40 P CB 0.486 32.260 31.700 0.123 0.000 0.795 41 G N 2.336 111.150 108.800 0.022 0.000 2.234 41 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.260 41 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.260 41 G C 0.115 175.016 174.900 0.003 0.000 0.987 41 G CA 0.050 45.160 45.100 0.016 0.000 0.625 41 G HN 0.636 nan 8.290 nan 0.000 0.532 42 Q N 0.026 119.824 119.800 -0.003 0.000 2.252 42 Q HA 0.767 5.107 4.340 -0.000 0.000 0.256 42 Q C 0.286 176.271 176.000 -0.025 0.000 1.020 42 Q CA -0.388 55.409 55.803 -0.010 0.000 0.913 42 Q CB 1.603 30.338 28.738 -0.004 0.000 1.286 42 Q HN 0.713 nan 8.270 nan 0.000 0.480 43 A N 1.094 123.898 122.820 -0.026 0.000 2.302 43 A HA 0.533 4.853 4.320 -0.000 0.000 0.285 43 A C -2.247 175.318 177.584 -0.032 0.000 1.105 43 A CA -1.258 50.753 52.037 -0.043 0.000 0.816 43 A CB -0.346 18.633 19.000 -0.036 0.000 1.067 43 A HN 0.395 nan 8.150 nan 0.000 0.489 44 P HA 0.169 nan 4.420 nan 0.000 0.269 44 P C -0.459 176.891 177.300 0.083 0.000 1.217 44 P CA 0.089 63.188 63.100 -0.003 0.000 0.783 44 P CB 0.367 31.994 31.700 -0.122 0.000 0.898 45 R N 2.767 123.361 120.500 0.157 0.000 2.513 45 R HA 0.379 4.719 4.340 -0.000 0.000 0.301 45 R C -0.854 175.590 176.300 0.240 0.000 0.968 45 R CA -0.805 55.384 56.100 0.148 0.000 0.872 45 R CB 0.755 31.081 30.300 0.043 0.000 1.177 45 R HN 0.481 nan 8.270 nan 0.000 0.444 46 L N 6.740 128.100 121.223 0.228 0.000 2.477 46 L HA 0.050 4.390 4.340 -0.000 0.000 0.272 46 L C 0.096 176.953 176.870 -0.021 0.000 1.157 46 L CA 0.370 55.241 54.840 0.052 0.000 0.889 46 L CB 0.717 42.825 42.059 0.081 0.000 1.158 46 L HN 0.896 nan 8.230 nan 0.000 0.473 47 L N 5.620 126.799 121.223 -0.073 0.000 2.453 47 L HA 0.230 4.570 4.340 -0.000 0.000 0.190 47 L C -0.082 176.768 176.870 -0.034 0.000 1.093 47 L CA 0.275 55.067 54.840 -0.079 0.000 0.834 47 L CB 0.376 42.395 42.059 -0.066 0.000 1.090 47 L HN 0.478 nan 8.230 nan 0.000 0.489 48 I N -1.027 119.560 120.570 0.028 0.000 2.689 48 I HA 0.314 4.484 4.170 -0.000 0.000 0.299 48 I C -1.107 175.059 176.117 0.081 0.000 1.059 48 I CA -0.720 60.602 61.300 0.037 0.000 1.055 48 I CB 2.041 40.141 38.000 0.167 0.000 1.243 48 I HN -0.004 nan 8.210 nan 0.000 0.425 49 Y N 2.137 122.463 120.300 0.044 0.000 2.562 49 Y HA 0.726 5.276 4.550 -0.000 0.000 0.345 49 Y C 0.610 176.578 175.900 0.112 0.000 1.045 49 Y CA -1.410 56.729 58.100 0.065 0.000 1.028 49 Y CB 1.406 39.867 38.460 0.002 0.000 1.297 49 Y HN 0.781 nan 8.280 nan 0.000 0.463 50 G N 0.600 109.629 108.800 0.381 0.000 2.155 50 G HA2 0.036 3.996 3.960 -0.000 0.000 0.257 50 G HA3 0.036 3.996 3.960 -0.000 0.000 0.257 50 G C 0.988 175.949 174.900 0.102 0.000 0.983 50 G CA 1.484 46.717 45.100 0.221 0.000 0.676 50 G HN 2.398 nan 8.290 nan 0.000 0.528 51 A N -2.480 120.393 122.820 0.088 0.000 3.810 51 A HA -0.081 4.239 4.320 -0.000 0.000 0.245 51 A C 2.181 179.883 177.584 0.198 0.000 0.706 51 A CA 3.125 55.261 52.037 0.166 0.000 1.286 51 A CB -1.826 17.352 19.000 0.296 0.000 1.169 51 A HN 2.454 nan 8.150 nan 0.000 0.691 52 S N -1.829 113.922 115.700 0.084 0.000 2.817 52 S HA 0.440 4.910 4.470 -0.000 0.000 0.262 52 S C 0.340 174.903 174.600 -0.062 0.000 1.051 52 S CA 1.163 59.386 58.200 0.038 0.000 1.185 52 S CB -0.145 63.085 63.200 0.050 0.000 1.152 52 S HN 2.130 nan 8.310 nan 0.000 0.653 53 T N 1.574 116.013 114.554 -0.191 0.000 2.767 53 T HA 0.528 4.878 4.350 -0.000 0.000 0.284 53 T C -0.176 174.262 174.700 -0.435 0.000 0.973 53 T CA -0.676 61.227 62.100 -0.328 0.000 0.996 53 T CB 0.822 69.420 68.868 -0.451 0.000 0.927 53 T HN 0.258 nan 8.240 nan 0.000 0.456 54 R N 2.376 122.734 120.500 -0.236 0.000 2.539 54 R HA 0.579 4.919 4.340 -0.000 0.000 0.275 54 R C 0.564 176.790 176.300 -0.125 0.000 1.077 54 R CA -0.571 55.440 56.100 -0.147 0.000 1.097 54 R CB 0.856 31.130 30.300 -0.043 0.000 1.018 54 R HN 0.871 nan 8.270 nan 0.000 0.483 55 A N 1.705 124.512 122.820 -0.022 0.000 2.271 55 A HA 0.227 4.547 4.320 -0.000 0.000 0.288 55 A C 0.031 177.656 177.584 0.069 0.000 1.094 55 A CA -0.381 51.728 52.037 0.119 0.000 0.828 55 A CB 0.537 19.629 19.000 0.154 0.000 1.091 55 A HN 0.639 nan 8.150 nan 0.000 0.493 56 T N 0.885 115.492 114.554 0.089 0.000 2.871 56 T HA 0.396 4.746 4.350 -0.000 0.000 0.296 56 T C 1.427 176.150 174.700 0.037 0.000 0.998 56 T CA 1.849 63.984 62.100 0.057 0.000 1.162 56 T CB 0.151 69.053 68.868 0.055 0.000 0.947 56 T HN 2.015 nan 8.240 nan 0.000 0.536 57 G N 2.509 111.328 108.800 0.032 0.000 2.176 57 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.253 57 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.253 57 G C 0.185 175.096 174.900 0.019 0.000 0.979 57 G CA -0.120 44.996 45.100 0.027 0.000 0.641 57 G HN 0.768 nan 8.290 nan 0.000 0.530 58 V N 2.649 122.568 119.914 0.009 0.000 2.368 58 V HA 0.392 4.512 4.120 -0.000 0.000 0.266 58 V C -1.173 174.981 176.094 0.100 0.000 1.045 58 V CA -1.387 60.901 62.300 -0.020 0.000 0.899 58 V CB 1.162 32.932 31.823 -0.088 0.000 1.006 58 V HN 0.133 nan 8.190 nan 0.000 0.470 59 P HA -0.025 nan 4.420 nan 0.000 0.267 59 P C 0.670 178.122 177.300 0.254 0.000 1.195 59 P CA 0.272 63.531 63.100 0.265 0.000 0.773 59 P CB 0.642 32.568 31.700 0.377 0.000 0.837 60 A N 3.284 126.176 122.820 0.120 0.000 2.119 60 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 60 A C 1.871 179.464 177.584 0.014 0.000 1.153 60 A CA 1.056 53.132 52.037 0.064 0.000 0.692 60 A CB -0.822 18.194 19.000 0.026 0.000 0.799 60 A HN 0.668 nan 8.150 nan 0.000 0.458 61 R N -1.723 118.745 120.500 -0.053 0.000 2.285 61 R HA 0.038 4.378 4.340 -0.000 0.000 0.213 61 R C -0.582 175.524 176.300 -0.322 0.000 1.068 61 R CA 0.362 56.331 56.100 -0.218 0.000 1.004 61 R CB -0.491 29.611 30.300 -0.329 0.000 0.873 61 R HN 0.321 nan 8.270 nan 0.000 0.467 62 F N 1.330 121.242 119.950 -0.064 0.000 2.424 62 F HA 0.314 4.841 4.527 -0.000 0.000 0.356 62 F C 0.278 176.014 175.800 -0.106 0.000 1.110 62 F CA -0.337 57.604 58.000 -0.098 0.000 1.161 62 F CB 1.733 40.695 39.000 -0.064 0.000 1.115 62 F HN -0.086 nan 8.300 nan 0.000 0.507 63 S N 2.469 118.171 115.700 0.003 0.000 2.614 63 S HA 0.774 5.244 4.470 -0.000 0.000 0.288 63 S C -0.432 174.116 174.600 -0.086 0.000 1.137 63 S CA -0.553 57.626 58.200 -0.035 0.000 0.992 63 S CB 1.026 64.194 63.200 -0.053 0.000 1.026 63 S HN 0.883 nan 8.310 nan 0.000 0.486 64 G N 2.166 110.940 108.800 -0.044 0.000 2.420 64 G HA2 0.713 4.673 3.960 -0.000 0.000 0.331 64 G HA3 0.713 4.673 3.960 -0.000 0.000 0.331 64 G C -0.611 174.336 174.900 0.079 0.000 1.168 64 G CA -0.437 44.660 45.100 -0.005 0.000 0.936 64 G HN 1.225 nan 8.290 nan 0.000 0.479 65 S N -0.473 115.317 115.700 0.150 0.000 2.643 65 S HA 0.943 5.413 4.470 -0.000 0.000 0.270 65 S C -0.026 174.688 174.600 0.190 0.000 1.166 65 S CA -0.042 58.239 58.200 0.135 0.000 0.815 65 S CB 1.529 64.759 63.200 0.050 0.000 1.139 65 S HN 2.596 nan 8.310 nan 0.000 0.472 66 G N -0.029 108.807 108.800 0.061 0.000 2.525 66 G HA2 0.445 4.405 3.960 -0.000 0.000 0.685 66 G HA3 0.445 4.405 3.960 -0.000 0.000 0.685 66 G C -0.499 174.255 174.900 -0.243 0.000 1.290 66 G CA 0.145 45.161 45.100 -0.140 0.000 0.915 66 G HN 2.422 nan 8.290 nan 0.000 0.548 67 S N -1.600 113.719 115.700 -0.636 0.000 2.611 67 S HA 0.913 5.383 4.470 -0.000 0.000 0.268 67 S C 1.301 175.579 174.600 -0.537 0.000 1.156 67 S CA 0.667 58.622 58.200 -0.409 0.000 0.817 67 S CB 1.221 64.355 63.200 -0.110 0.000 1.122 67 S HN 3.046 nan 8.310 nan 0.000 0.466 68 G N 1.644 110.379 108.800 -0.109 0.000 3.581 68 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.336 68 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.336 68 G C 0.881 175.794 174.900 0.021 0.000 1.259 68 G CA 1.600 46.682 45.100 -0.030 0.000 1.001 68 G HN 2.168 nan 8.290 nan 0.000 0.662 69 A N -0.610 122.129 122.820 -0.135 0.000 2.551 69 A HA 0.583 4.903 4.320 -0.000 0.000 0.252 69 A C 0.404 177.944 177.584 -0.073 0.000 1.199 69 A CA 0.883 52.925 52.037 0.008 0.000 0.972 69 A CB 0.575 19.587 19.000 0.018 0.000 1.153 69 A HN 0.409 nan 8.150 nan 0.000 0.559 70 E N -0.111 119.843 120.200 -0.410 0.000 2.216 70 E HA 0.603 4.953 4.350 -0.000 0.000 0.260 70 E C -1.677 174.589 176.600 -0.556 0.000 0.880 70 E CA -0.143 56.092 56.400 -0.275 0.000 0.765 70 E CB 1.280 30.882 29.700 -0.163 0.000 1.174 70 E HN 0.276 nan 8.360 nan 0.000 0.417 71 F N 0.145 120.165 119.950 0.118 0.000 2.611 71 F HA 0.609 5.136 4.527 -0.000 0.000 0.324 71 F C 0.424 176.410 175.800 0.310 0.000 1.061 71 F CA -0.649 57.476 58.000 0.209 0.000 0.954 71 F CB 2.243 41.382 39.000 0.232 0.000 1.301 71 F HN -0.008 nan 8.300 nan 0.000 0.482 72 T N 2.555 117.417 114.554 0.513 0.000 2.993 72 T HA 0.421 4.771 4.350 -0.000 0.000 0.312 72 T C -1.672 172.988 174.700 -0.067 0.000 1.115 72 T CA -0.546 61.701 62.100 0.244 0.000 1.027 72 T CB 1.722 70.641 68.868 0.084 0.000 1.116 72 T HN 0.509 nan 8.240 nan 0.000 0.464 73 L N 2.968 123.869 121.223 -0.536 0.000 2.305 73 L HA 0.647 4.987 4.340 -0.000 0.000 0.284 73 L C -0.842 175.741 176.870 -0.480 0.000 1.013 73 L CA -0.339 53.955 54.840 -0.910 0.000 0.819 73 L CB 1.331 42.313 42.059 -1.795 0.000 1.227 73 L HN 0.690 nan 8.230 nan 0.000 0.417 74 T N 5.987 120.348 114.554 -0.321 0.000 2.812 74 T HA 0.545 4.895 4.350 -0.000 0.000 0.282 74 T C -0.210 174.337 174.700 -0.253 0.000 0.990 74 T CA -0.256 61.700 62.100 -0.240 0.000 0.960 74 T CB 1.524 70.297 68.868 -0.158 0.000 0.948 74 T HN 0.378 nan 8.240 nan 0.000 0.438 75 I N 2.982 123.376 120.570 -0.294 0.000 2.354 75 I HA 0.194 4.364 4.170 -0.000 0.000 0.286 75 I C 1.618 177.570 176.117 -0.276 0.000 1.007 75 I CA -0.572 60.493 61.300 -0.392 0.000 1.167 75 I CB 1.738 39.457 38.000 -0.468 0.000 1.320 75 I HN 0.764 nan 8.210 nan 0.000 0.458 76 S N 3.122 118.674 115.700 -0.248 0.000 2.368 76 S HA -0.123 4.347 4.470 -0.000 0.000 0.225 76 S C 1.088 175.598 174.600 -0.150 0.000 1.030 76 S CA 0.820 58.919 58.200 -0.167 0.000 0.999 76 S CB -0.019 63.099 63.200 -0.136 0.000 0.844 76 S HN 0.593 nan 8.310 nan 0.000 0.459 77 S N 1.121 116.715 115.700 -0.177 0.000 2.399 77 S HA 0.477 4.947 4.470 -0.000 0.000 0.215 77 S C -0.660 173.850 174.600 -0.150 0.000 1.456 77 S CA -0.896 57.224 58.200 -0.134 0.000 1.199 77 S CB 0.139 63.275 63.200 -0.105 0.000 1.063 77 S HN 0.466 nan 8.310 nan 0.000 0.476 78 L N 4.934 126.078 121.223 -0.132 0.000 2.628 78 L HA 0.254 4.594 4.340 -0.000 0.000 0.274 78 L C -0.055 176.778 176.870 -0.060 0.000 1.209 78 L CA 1.258 56.034 54.840 -0.106 0.000 0.930 78 L CB 0.243 42.264 42.059 -0.063 0.000 1.183 78 L HN 0.598 nan 8.230 nan 0.000 0.492 79 Q N 2.591 122.367 119.800 -0.040 0.000 2.257 79 Q HA 0.273 4.613 4.340 -0.000 0.000 0.262 79 Q C 1.212 177.242 176.000 0.050 0.000 0.997 79 Q CA 0.354 56.157 55.803 -0.001 0.000 0.873 79 Q CB 1.729 30.472 28.738 0.008 0.000 1.312 79 Q HN 0.833 nan 8.270 nan 0.000 0.450 80 S N 0.692 116.414 115.700 0.036 0.000 2.400 80 S HA -0.231 4.239 4.470 -0.000 0.000 0.232 80 S C 1.215 175.888 174.600 0.121 0.000 1.025 80 S CA 1.748 59.980 58.200 0.053 0.000 0.993 80 S CB -0.210 62.986 63.200 -0.008 0.000 0.808 80 S HN 0.746 nan 8.310 nan 0.000 0.478 81 E N 1.076 121.344 120.200 0.113 0.000 2.472 81 E HA -0.122 4.228 4.350 -0.000 0.000 0.200 81 E C 0.367 177.093 176.600 0.210 0.000 1.046 81 E CA 1.004 57.492 56.400 0.145 0.000 0.871 81 E CB -0.357 29.411 29.700 0.114 0.000 0.806 81 E HN 0.496 nan 8.360 nan 0.000 0.533 82 D N 0.714 121.260 120.400 0.244 0.000 2.328 82 D HA 0.002 4.642 4.640 -0.000 0.000 0.221 82 D C -0.269 176.244 176.300 0.354 0.000 1.072 82 D CA -0.072 54.136 54.000 0.346 0.000 0.850 82 D CB -0.311 40.683 40.800 0.322 0.000 0.922 82 D HN 0.240 nan 8.370 nan 0.000 0.516 83 F N 1.969 122.011 119.950 0.154 0.000 2.533 83 F HA 0.300 4.827 4.527 -0.000 0.000 0.378 83 F C 0.223 176.081 175.800 0.097 0.000 1.070 83 F CA -0.148 57.931 58.000 0.132 0.000 1.172 83 F CB 0.216 39.260 39.000 0.074 0.000 1.085 83 F HN -0.026 nan 8.300 nan 0.000 0.552 84 A N 4.320 126.790 122.820 -0.583 0.000 2.410 84 A HA 0.602 4.922 4.320 -0.000 0.000 0.300 84 A C -1.866 175.408 177.584 -0.517 0.000 1.077 84 A CA -0.735 50.903 52.037 -0.666 0.000 0.610 84 A CB 0.481 19.168 19.000 -0.523 0.000 1.371 84 A HN 0.512 nan 8.150 nan 0.000 0.510 85 V N 0.401 120.028 119.914 -0.478 0.000 2.483 85 V HA 0.577 4.697 4.120 -0.000 0.000 0.295 85 V C -1.281 174.534 176.094 -0.465 0.000 1.035 85 V CA -0.215 61.874 62.300 -0.351 0.000 0.896 85 V CB 1.183 32.817 31.823 -0.315 0.000 0.986 85 V HN 0.678 nan 8.190 nan 0.000 0.447 86 Y N 3.428 123.627 120.300 -0.168 0.000 2.364 86 Y HA 0.658 5.208 4.550 -0.000 0.000 0.340 86 Y C -0.558 175.355 175.900 0.022 0.000 0.975 86 Y CA -0.534 57.600 58.100 0.056 0.000 1.089 86 Y CB 1.672 40.228 38.460 0.160 0.000 1.192 86 Y HN 0.521 nan 8.280 nan 0.000 0.454 87 Y N 1.565 122.145 120.300 0.467 0.000 2.485 87 Y HA 0.601 5.151 4.550 -0.000 0.000 0.345 87 Y C 0.046 176.155 175.900 0.348 0.000 0.998 87 Y CA -1.320 57.001 58.100 0.368 0.000 1.059 87 Y CB 1.531 40.142 38.460 0.252 0.000 1.234 87 Y HN 0.726 nan 8.280 nan 0.000 0.461 88 c N 1.223 119.923 118.600 0.166 0.000 2.470 88 c HA 0.835 5.405 4.570 -0.000 0.000 0.341 88 c C -0.806 173.269 174.090 -0.025 0.000 1.190 88 c CA -0.716 55.386 56.329 -0.379 0.000 1.904 88 c CB 1.468 43.283 42.510 -1.159 0.000 2.354 88 c HN 0.877 nan 8.230 nan 0.000 0.509 89 Q N 1.581 121.286 119.800 -0.158 0.000 2.284 89 Q HA 0.466 4.806 4.340 -0.000 0.000 0.269 89 Q C -1.542 174.294 176.000 -0.273 0.000 1.026 89 Q CA -0.045 55.621 55.803 -0.229 0.000 0.831 89 Q CB 2.264 30.796 28.738 -0.343 0.000 1.322 89 Q HN 0.971 nan 8.270 nan 0.000 0.419 90 Q N 2.265 121.885 119.800 -0.300 0.000 2.230 90 Q HA 0.414 4.754 4.340 -0.000 0.000 0.253 90 Q C -1.256 174.549 176.000 -0.325 0.000 0.919 90 Q CA -0.287 55.294 55.803 -0.371 0.000 0.908 90 Q CB 0.758 29.330 28.738 -0.276 0.000 1.245 90 Q HN 0.625 nan 8.270 nan 0.000 0.437 91 Y N 0.315 120.325 120.300 -0.484 0.000 2.614 91 Y HA 0.489 5.039 4.550 -0.000 0.000 0.296 91 Y C -0.094 175.555 175.900 -0.417 0.000 0.942 91 Y CA -0.806 56.707 58.100 -0.979 0.000 1.111 91 Y CB -0.116 37.546 38.460 -1.330 0.000 1.182 91 Y HN 0.794 nan 8.280 nan 0.000 0.624 92 N N 1.447 120.052 118.700 -0.158 0.000 2.368 92 N HA -0.066 4.674 4.740 -0.000 0.000 0.178 92 N C -0.444 175.165 175.510 0.165 0.000 1.076 92 N CA 0.304 53.345 53.050 -0.014 0.000 0.889 92 N CB 0.314 38.749 38.487 -0.087 0.000 1.040 92 N HN 0.639 nan 8.380 nan 0.000 0.463 93 N N 0.088 118.928 118.700 0.233 0.000 2.483 93 N HA -0.008 4.732 4.740 -0.000 0.000 0.269 93 N C -0.894 174.809 175.510 0.322 0.000 1.209 93 N CA -0.287 52.900 53.050 0.229 0.000 0.969 93 N CB 0.262 38.831 38.487 0.137 0.000 1.173 93 N HN 0.143 nan 8.380 nan 0.000 0.475 94 W N 2.170 123.514 121.300 0.073 0.000 2.330 94 W HA 0.327 4.987 4.660 -0.000 0.000 0.286 94 W C -1.000 175.524 176.519 0.009 0.000 1.019 94 W CA -0.396 56.973 57.345 0.040 0.000 1.485 94 W CB -0.142 29.348 29.460 0.050 0.000 1.457 94 W HN 0.627 nan 8.180 nan 0.000 0.359 95 R N 3.619 123.803 120.500 -0.526 0.000 2.362 95 R HA -0.132 4.208 4.340 -0.000 0.000 0.283 95 R C -1.303 174.945 176.300 -0.087 0.000 1.016 95 R CA -0.167 55.765 56.100 -0.280 0.000 0.588 95 R CB -2.526 27.683 30.300 -0.152 0.000 1.629 95 R HN 0.295 nan 8.270 nan 0.000 0.353 96 Y N 0.939 121.191 120.300 -0.081 0.000 2.457 96 Y HA 0.422 4.972 4.550 -0.000 0.000 0.341 96 Y C 1.806 177.620 175.900 -0.144 0.000 1.240 96 Y CA -0.097 57.938 58.100 -0.108 0.000 1.437 96 Y CB 0.566 38.953 38.460 -0.123 0.000 1.328 96 Y HN 0.361 nan 8.280 nan 0.000 0.588 97 T N -0.766 113.781 114.554 -0.012 0.000 2.903 97 T HA 0.763 5.112 4.350 -0.000 0.000 0.299 97 T C -1.069 173.529 174.700 -0.169 0.000 1.093 97 T CA -0.904 61.167 62.100 -0.048 0.000 1.002 97 T CB 1.406 70.285 68.868 0.019 0.000 1.127 97 T HN 0.210 nan 8.240 nan 0.000 0.488 98 F N 0.149 120.103 119.950 0.007 0.000 2.541 98 F HA 0.739 5.266 4.527 -0.000 0.000 0.331 98 F C 1.207 177.033 175.800 0.043 0.000 1.057 98 F CA -0.420 57.584 58.000 0.006 0.000 0.975 98 F CB 1.716 40.682 39.000 -0.057 0.000 1.246 98 F HN 1.016 nan 8.300 nan 0.000 0.484 99 G N 0.123 109.119 108.800 0.328 0.000 2.528 99 G HA2 0.291 4.251 3.960 -0.000 0.000 0.289 99 G HA3 0.291 4.251 3.960 -0.000 0.000 0.289 99 G C 0.226 175.324 174.900 0.329 0.000 1.192 99 G CA -0.512 44.729 45.100 0.234 0.000 0.921 99 G HN 0.627 nan 8.290 nan 0.000 0.512 100 Q N 0.059 119.997 119.800 0.230 0.000 2.515 100 Q HA 0.184 4.524 4.340 -0.000 0.000 0.212 100 Q C 0.884 177.004 176.000 0.200 0.000 0.970 100 Q CA 0.836 56.776 55.803 0.228 0.000 0.941 100 Q CB -0.566 28.252 28.738 0.134 0.000 0.998 100 Q HN 1.719 nan 8.270 nan 0.000 0.518 101 G N 0.254 109.113 108.800 0.098 0.000 2.731 101 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.686 101 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.686 101 G C -0.895 173.912 174.900 -0.155 0.000 1.395 101 G CA -0.147 44.728 45.100 -0.375 0.000 0.870 101 G HN 0.251 nan 8.290 nan 0.000 0.591 102 T N 1.250 115.742 114.554 -0.103 0.000 2.840 102 T HA 0.538 4.888 4.350 -0.000 0.000 0.287 102 T C 0.506 175.221 174.700 0.025 0.000 0.991 102 T CA -0.587 61.526 62.100 0.023 0.000 0.964 102 T CB 1.308 70.248 68.868 0.119 0.000 0.954 102 T HN 0.765 nan 8.240 nan 0.000 0.438 103 R N 3.451 123.961 120.500 0.017 0.000 2.248 103 R HA 0.418 4.758 4.340 -0.000 0.000 0.328 103 R C -0.845 175.519 176.300 0.105 0.000 1.067 103 R CA -0.616 55.498 56.100 0.024 0.000 0.924 103 R CB 0.108 30.426 30.300 0.031 0.000 1.013 103 R HN 0.366 nan 8.270 nan 0.000 0.454 104 L N 4.477 125.788 121.223 0.147 0.000 2.262 104 L HA 0.331 4.671 4.340 -0.000 0.000 0.288 104 L C -0.420 176.629 176.870 0.298 0.000 1.035 104 L CA 0.078 55.040 54.840 0.203 0.000 0.820 104 L CB 1.239 43.442 42.059 0.240 0.000 1.204 104 L HN 0.712 nan 8.230 nan 0.000 0.424 105 E N 4.602 125.001 120.200 0.331 0.000 2.227 105 E HA 0.355 4.705 4.350 -0.000 0.000 0.268 105 E C -0.991 175.783 176.600 0.290 0.000 0.990 105 E CA -0.919 55.752 56.400 0.452 0.000 0.856 105 E CB 1.258 31.222 29.700 0.440 0.000 1.159 105 E HN 0.481 nan 8.360 nan 0.000 0.401 106 I N 3.295 123.995 120.570 0.216 0.000 2.342 106 I HA 0.182 4.352 4.170 -0.000 0.000 0.291 106 I C 0.356 176.468 176.117 -0.008 0.000 1.010 106 I CA -0.237 61.102 61.300 0.064 0.000 1.308 106 I CB 0.837 38.819 38.000 -0.031 0.000 1.400 106 I HN 0.493 nan 8.210 nan 0.000 0.488 107 K N 7.949 128.332 120.400 -0.028 0.000 2.262 107 K HA 0.425 4.745 4.320 -0.000 0.000 0.282 107 K C -0.115 176.318 176.600 -0.277 0.000 1.066 107 K CA -0.487 55.743 56.287 -0.094 0.000 0.901 107 K CB 0.963 33.486 32.500 0.039 0.000 1.089 107 K HN 0.753 nan 8.250 nan 0.000 0.476 108 R N 0.846 120.962 120.500 -0.640 0.000 3.029 108 R HA 0.418 4.758 4.340 -0.000 0.000 0.239 108 R C -0.467 175.627 176.300 -0.343 0.000 1.351 108 R CA -0.918 54.903 56.100 -0.466 0.000 1.052 108 R CB 0.119 30.110 30.300 -0.515 0.000 1.354 108 R HN 0.492 nan 8.270 nan 0.000 0.499 109 T N -1.212 113.246 114.554 -0.160 0.000 2.860 109 T HA 0.239 4.589 4.350 -0.000 0.000 0.299 109 T C 0.599 175.366 174.700 0.111 0.000 1.045 109 T CA -0.858 61.237 62.100 -0.008 0.000 1.071 109 T CB 0.903 69.774 68.868 0.004 0.000 0.985 109 T HN 0.282 nan 8.240 nan 0.000 0.537 110 V N 1.719 121.757 119.914 0.207 0.000 2.673 110 V HA 0.437 4.557 4.120 -0.000 0.000 0.303 110 V C 0.716 176.956 176.094 0.245 0.000 1.046 110 V CA 0.195 62.683 62.300 0.312 0.000 1.126 110 V CB -0.002 31.957 31.823 0.227 0.000 0.934 110 V HN 1.241 nan 8.190 nan 0.000 0.487 111 A N 4.709 127.716 122.820 0.312 0.000 2.359 111 A HA 0.840 5.160 4.320 -0.000 0.000 0.303 111 A C -0.063 177.621 177.584 0.168 0.000 1.066 111 A CA -0.225 51.932 52.037 0.201 0.000 0.730 111 A CB 1.365 20.467 19.000 0.170 0.000 1.211 111 A HN 1.278 nan 8.150 nan 0.000 0.439 112 A N 4.013 126.884 122.820 0.085 0.000 2.371 112 A HA 0.735 5.055 4.320 -0.000 0.000 0.257 112 A C -2.274 175.280 177.584 -0.049 0.000 1.089 112 A CA -1.268 50.756 52.037 -0.021 0.000 0.794 112 A CB -0.173 18.831 19.000 0.007 0.000 1.029 112 A HN 0.610 nan 8.150 nan 0.000 0.488 113 P HA 0.286 nan 4.420 nan 0.000 0.281 113 P C -0.725 176.540 177.300 -0.059 0.000 1.249 113 P CA -0.320 62.745 63.100 -0.058 0.000 0.810 113 P CB 1.333 32.843 31.700 -0.316 0.000 1.008 114 S N 0.844 116.559 115.700 0.025 0.000 2.429 114 S HA 0.348 4.818 4.470 -0.000 0.000 0.302 114 S C 0.188 174.690 174.600 -0.163 0.000 1.115 114 S CA -0.600 57.550 58.200 -0.084 0.000 1.095 114 S CB 0.577 63.818 63.200 0.068 0.000 0.987 114 S HN 0.192 nan 8.310 nan 0.000 0.474 115 V N 4.202 123.879 119.914 -0.394 0.000 2.539 115 V HA 0.602 4.722 4.120 -0.000 0.000 0.292 115 V C -0.808 174.900 176.094 -0.645 0.000 1.045 115 V CA -0.512 61.588 62.300 -0.333 0.000 0.945 115 V CB 0.503 32.172 31.823 -0.256 0.000 0.993 115 V HN 0.759 nan 8.190 nan 0.000 0.464 116 F N 3.793 123.645 119.950 -0.163 0.000 2.574 116 F HA 0.622 5.149 4.527 -0.000 0.000 0.313 116 F C -0.334 175.195 175.800 -0.451 0.000 1.130 116 F CA -0.489 57.315 58.000 -0.327 0.000 0.936 116 F CB 1.806 40.564 39.000 -0.403 0.000 1.219 116 F HN 0.325 nan 8.300 nan 0.000 0.445 117 I N 3.083 123.487 120.570 -0.277 0.000 2.441 117 I HA 0.603 4.773 4.170 -0.000 0.000 0.295 117 I C -1.665 174.271 176.117 -0.301 0.000 0.994 117 I CA -0.709 60.516 61.300 -0.124 0.000 1.144 117 I CB 1.206 39.301 38.000 0.160 0.000 1.314 117 I HN 0.442 nan 8.210 nan 0.000 0.445 118 F N 8.081 128.162 119.950 0.219 0.000 2.460 118 F HA 0.516 5.043 4.527 -0.000 0.000 0.341 118 F C -2.113 173.652 175.800 -0.059 0.000 1.130 118 F CA -2.279 55.747 58.000 0.043 0.000 0.962 118 F CB 1.158 40.188 39.000 0.050 0.000 1.171 118 F HN 0.269 nan 8.300 nan 0.000 0.436 119 P HA 0.215 nan 4.420 nan 0.000 0.273 119 P C -2.685 174.513 177.300 -0.170 0.000 1.250 119 P CA -1.319 61.470 63.100 -0.518 0.000 0.793 119 P CB 0.275 31.365 31.700 -1.017 0.000 1.011 120 P HA 0.075 nan 4.420 nan 0.000 0.272 120 P C 0.015 177.223 177.300 -0.153 0.000 1.230 120 P CA -0.004 62.965 63.100 -0.217 0.000 0.788 120 P CB 0.163 31.602 31.700 -0.434 0.000 0.949 121 S N 0.004 115.631 115.700 -0.123 0.000 2.610 121 S HA 0.185 4.655 4.470 -0.000 0.000 0.273 121 S C 0.706 175.263 174.600 -0.073 0.000 1.274 121 S CA -0.392 57.756 58.200 -0.086 0.000 1.023 121 S CB 0.593 63.747 63.200 -0.077 0.000 0.962 121 S HN 0.285 nan 8.310 nan 0.000 0.523 122 D N 0.998 121.371 120.400 -0.045 0.000 2.149 122 D HA -0.127 4.513 4.640 -0.000 0.000 0.198 122 D C 1.701 177.983 176.300 -0.030 0.000 0.990 122 D CA 1.483 55.467 54.000 -0.026 0.000 0.839 122 D CB -0.222 40.571 40.800 -0.011 0.000 0.948 122 D HN 0.897 nan 8.370 nan 0.000 0.460 123 E N 0.385 120.563 120.200 -0.037 0.000 2.110 123 E HA -0.219 4.131 4.350 -0.000 0.000 0.193 123 E C 1.985 178.560 176.600 -0.042 0.000 0.988 123 E CA 0.866 57.245 56.400 -0.035 0.000 0.804 123 E CB 0.053 29.731 29.700 -0.036 0.000 0.745 123 E HN 0.262 nan 8.360 nan 0.000 0.458 124 Q N -0.155 119.610 119.800 -0.059 0.000 2.123 124 Q HA -0.141 4.199 4.340 -0.000 0.000 0.199 124 Q C 2.139 178.099 176.000 -0.067 0.000 0.966 124 Q CA 0.722 56.484 55.803 -0.069 0.000 0.845 124 Q CB 0.097 28.778 28.738 -0.094 0.000 0.907 124 Q HN 0.291 nan 8.270 nan 0.000 0.439 125 L N 1.121 122.302 121.223 -0.070 0.000 2.079 125 L HA -0.185 4.155 4.340 -0.000 0.000 0.210 125 L C 2.101 178.962 176.870 -0.016 0.000 1.081 125 L CA 1.847 56.659 54.840 -0.047 0.000 0.752 125 L CB -0.912 41.135 42.059 -0.020 0.000 0.896 125 L HN 0.246 nan 8.230 nan 0.000 0.433 126 K N -0.673 119.719 120.400 -0.015 0.000 2.211 126 K HA -0.108 4.212 4.320 -0.000 0.000 0.204 126 K C 2.008 178.602 176.600 -0.009 0.000 1.047 126 K CA 1.364 57.647 56.287 -0.007 0.000 0.935 126 K CB -0.137 32.358 32.500 -0.009 0.000 0.728 126 K HN 0.188 nan 8.250 nan 0.000 0.452 127 S N -0.545 115.144 115.700 -0.019 0.000 2.489 127 S HA 0.033 4.503 4.470 -0.000 0.000 0.228 127 S C 1.360 175.951 174.600 -0.015 0.000 0.995 127 S CA 0.815 59.004 58.200 -0.019 0.000 0.934 127 S CB 0.313 63.496 63.200 -0.027 0.000 0.771 127 S HN 0.619 nan 8.310 nan 0.000 0.522 128 G N 0.497 109.289 108.800 -0.012 0.000 2.179 128 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.220 128 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.220 128 G C 0.123 175.017 174.900 -0.009 0.000 0.990 128 G CA 0.122 45.220 45.100 -0.003 0.000 0.646 128 G HN 0.477 nan 8.290 nan 0.000 0.517 129 T N -0.229 114.304 114.554 -0.034 0.000 2.896 129 T HA 0.811 5.161 4.350 -0.000 0.000 0.297 129 T C -0.602 174.028 174.700 -0.117 0.000 1.108 129 T CA 0.324 62.392 62.100 -0.053 0.000 1.004 129 T CB 2.075 70.914 68.868 -0.049 0.000 1.159 129 T HN 1.552 nan 8.240 nan 0.000 0.499 130 A N 1.413 124.136 122.820 -0.163 0.000 2.353 130 A HA 0.730 5.050 4.320 -0.000 0.000 0.299 130 A C -0.536 176.894 177.584 -0.256 0.000 1.089 130 A CA -0.652 51.192 52.037 -0.322 0.000 0.736 130 A CB 1.157 19.765 19.000 -0.653 0.000 1.195 130 A HN 0.608 nan 8.150 nan 0.000 0.447 131 S N 1.245 116.811 115.700 -0.223 0.000 2.474 131 S HA 0.545 5.015 4.470 -0.000 0.000 0.321 131 S C -0.308 174.214 174.600 -0.131 0.000 1.080 131 S CA -0.474 57.632 58.200 -0.157 0.000 1.106 131 S CB 1.270 64.412 63.200 -0.097 0.000 0.984 131 S HN 0.622 nan 8.310 nan 0.000 0.464 132 V N 4.058 123.889 119.914 -0.138 0.000 2.398 132 V HA 0.510 4.630 4.120 -0.000 0.000 0.286 132 V C -0.099 176.106 176.094 0.185 0.000 1.026 132 V CA -0.674 61.639 62.300 0.021 0.000 0.868 132 V CB 1.427 33.238 31.823 -0.020 0.000 0.982 132 V HN 0.634 nan 8.190 nan 0.000 0.443 133 V N 3.579 123.757 119.914 0.440 0.000 2.581 133 V HA 0.487 4.607 4.120 -0.000 0.000 0.303 133 V C -0.239 176.271 176.094 0.693 0.000 1.041 133 V CA -0.491 62.153 62.300 0.573 0.000 0.907 133 V CB 1.922 34.011 31.823 0.444 0.000 0.994 133 V HN 1.018 nan 8.190 nan 0.000 0.442 134 c N 6.229 125.169 118.600 0.567 0.000 2.396 134 c HA 0.650 5.220 4.570 -0.000 0.000 0.321 134 c C -0.605 173.627 174.090 0.236 0.000 1.233 134 c CA -0.576 55.894 56.329 0.236 0.000 1.440 134 c CB 0.241 42.645 42.510 -0.176 0.000 2.110 134 c HN 0.939 nan 8.230 nan 0.000 0.473 135 L N 5.993 127.358 121.223 0.237 0.000 2.307 135 L HA 0.679 5.019 4.340 -0.000 0.000 0.284 135 L C -1.396 175.618 176.870 0.240 0.000 1.023 135 L CA -0.591 54.428 54.840 0.297 0.000 0.810 135 L CB 1.506 43.811 42.059 0.410 0.000 1.231 135 L HN 0.625 nan 8.230 nan 0.000 0.423 136 L N 4.937 126.289 121.223 0.215 0.000 2.319 136 L HA 0.438 4.778 4.340 -0.000 0.000 0.281 136 L C -0.430 176.663 176.870 0.371 0.000 1.005 136 L CA -0.111 54.818 54.840 0.149 0.000 0.828 136 L CB 1.409 43.419 42.059 -0.081 0.000 1.227 136 L HN 0.492 nan 8.230 nan 0.000 0.415 137 N N 2.549 121.469 118.700 0.367 0.000 2.362 137 N HA 0.413 5.153 4.740 -0.000 0.000 0.298 137 N C -0.778 174.913 175.510 0.303 0.000 1.048 137 N CA -0.367 52.889 53.050 0.344 0.000 0.858 137 N CB 0.982 39.664 38.487 0.325 0.000 1.218 137 N HN 0.402 nan 8.380 nan 0.000 0.488 138 N N 1.741 120.543 118.700 0.171 0.000 2.614 138 N HA -0.224 4.516 4.740 -0.000 0.000 0.276 138 N C -1.387 174.194 175.510 0.119 0.000 1.119 138 N CA 1.057 54.141 53.050 0.055 0.000 0.742 138 N CB -1.369 37.150 38.487 0.053 0.000 0.900 138 N HN 0.484 nan 8.380 nan 0.000 0.549 139 F N -1.116 118.865 119.950 0.052 0.000 2.654 139 F HA 0.865 5.392 4.527 -0.000 0.000 0.334 139 F C -0.597 175.341 175.800 0.229 0.000 1.078 139 F CA -1.402 56.608 58.000 0.017 0.000 0.986 139 F CB 1.441 40.294 39.000 -0.246 0.000 1.362 139 F HN 0.058 nan 8.300 nan 0.000 0.498 140 Y N 1.331 121.850 120.300 0.364 0.000 2.521 140 Y HA 0.466 5.016 4.550 -0.000 0.000 0.326 140 Y C -3.036 173.154 175.900 0.483 0.000 1.176 140 Y CA -2.073 56.254 58.100 0.379 0.000 1.079 140 Y CB 2.186 40.739 38.460 0.156 0.000 1.341 140 Y HN 0.556 nan 8.280 nan 0.000 0.456 141 P HA 0.144 nan 4.420 nan 0.000 0.275 141 P C 0.108 177.348 177.300 -0.100 0.000 1.270 141 P CA -0.023 62.472 63.100 -1.009 0.000 0.791 141 P CB 1.022 32.295 31.700 -0.711 0.000 1.089 142 R N -0.339 120.009 120.500 -0.254 0.000 2.193 142 R HA -0.108 4.232 4.340 -0.000 0.000 0.229 142 R C 0.088 176.449 176.300 0.100 0.000 1.110 142 R CA 0.994 56.967 56.100 -0.211 0.000 0.988 142 R CB -0.271 29.566 30.300 -0.771 0.000 0.871 142 R HN 0.442 nan 8.270 nan 0.000 0.458 143 E N 0.483 120.678 120.200 -0.008 0.000 2.328 143 E HA 0.229 4.579 4.350 -0.000 0.000 0.265 143 E C -0.930 175.665 176.600 -0.007 0.000 1.057 143 E CA 0.317 56.700 56.400 -0.029 0.000 0.916 143 E CB 1.444 31.079 29.700 -0.107 0.000 0.993 143 E HN 0.368 nan 8.360 nan 0.000 0.446 144 A N 3.605 126.430 122.820 0.009 0.000 2.566 144 A HA 0.731 5.051 4.320 -0.000 0.000 0.292 144 A C -1.108 176.436 177.584 -0.068 0.000 1.112 144 A CA -0.870 51.136 52.037 -0.053 0.000 0.707 144 A CB 1.666 20.527 19.000 -0.233 0.000 1.302 144 A HN 0.403 nan 8.150 nan 0.000 0.409 145 K N 1.289 121.634 120.400 -0.092 0.000 2.578 145 K HA 0.597 4.917 4.320 -0.000 0.000 0.250 145 K C -1.887 174.648 176.600 -0.108 0.000 0.955 145 K CA -0.371 55.870 56.287 -0.076 0.000 0.825 145 K CB 1.804 34.265 32.500 -0.064 0.000 1.151 145 K HN 0.472 nan 8.250 nan 0.000 0.432 146 V N 3.617 123.469 119.914 -0.103 0.000 2.427 146 V HA 0.289 4.409 4.120 -0.000 0.000 0.286 146 V C -0.555 175.446 176.094 -0.155 0.000 1.034 146 V CA -0.565 61.626 62.300 -0.181 0.000 0.893 146 V CB 1.398 33.105 31.823 -0.194 0.000 0.982 146 V HN 0.731 nan 8.190 nan 0.000 0.452 147 Q N 4.025 123.697 119.800 -0.213 0.000 2.309 147 Q HA 0.393 4.733 4.340 -0.000 0.000 0.270 147 Q C -1.606 174.315 176.000 -0.132 0.000 1.023 147 Q CA -0.338 55.402 55.803 -0.106 0.000 0.758 147 Q CB 1.154 29.851 28.738 -0.070 0.000 1.247 147 Q HN 0.640 nan 8.270 nan 0.000 0.455 148 W N 3.664 124.961 121.300 -0.005 0.000 2.315 148 W HA 0.523 5.183 4.660 -0.000 0.000 0.316 148 W C -0.001 176.494 176.519 -0.040 0.000 1.211 148 W CA -0.411 56.931 57.345 -0.004 0.000 1.201 148 W CB 1.189 30.664 29.460 0.026 0.000 1.184 148 W HN 0.345 nan 8.180 nan 0.000 0.544 149 K N 2.221 122.748 120.400 0.211 0.000 2.443 149 K HA 0.609 4.928 4.320 -0.000 0.000 0.252 149 K C -1.469 175.092 176.600 -0.065 0.000 0.933 149 K CA -1.000 55.308 56.287 0.036 0.000 0.792 149 K CB 2.423 34.910 32.500 -0.022 0.000 1.185 149 K HN 0.126 nan 8.250 nan 0.000 0.425 150 V N 2.801 122.598 119.914 -0.196 0.000 2.409 150 V HA 0.141 4.261 4.120 -0.000 0.000 0.290 150 V C -0.607 175.243 176.094 -0.406 0.000 1.017 150 V CA -0.819 61.206 62.300 -0.458 0.000 0.841 150 V CB 1.262 32.757 31.823 -0.547 0.000 1.003 150 V HN 0.863 nan 8.190 nan 0.000 0.426 151 D N 5.076 125.265 120.400 -0.351 0.000 2.735 151 D HA -0.197 4.443 4.640 -0.000 0.000 0.235 151 D C 1.002 177.217 176.300 -0.141 0.000 1.175 151 D CA 1.238 55.116 54.000 -0.204 0.000 0.683 151 D CB -0.709 40.010 40.800 -0.136 0.000 1.008 151 D HN 0.893 nan 8.370 nan 0.000 0.416 152 N N -3.329 115.298 118.700 -0.121 0.000 2.955 152 N HA -0.238 4.502 4.740 -0.000 0.000 0.230 152 N C 0.255 175.720 175.510 -0.076 0.000 0.891 152 N CA 1.568 54.569 53.050 -0.082 0.000 1.002 152 N CB -1.295 37.156 38.487 -0.060 0.000 1.063 152 N HN 0.598 nan 8.380 nan 0.000 0.601 153 A N 1.476 124.233 122.820 -0.105 0.000 2.260 153 A HA 0.498 4.818 4.320 -0.000 0.000 0.312 153 A C 0.509 178.055 177.584 -0.064 0.000 1.321 153 A CA -0.426 51.560 52.037 -0.085 0.000 0.928 153 A CB 0.581 19.514 19.000 -0.112 0.000 1.158 153 A HN 0.232 nan 8.150 nan 0.000 0.542 154 L N 3.014 124.219 121.223 -0.030 0.000 2.513 154 L HA 0.081 4.421 4.340 -0.000 0.000 0.272 154 L C -0.221 176.659 176.870 0.016 0.000 1.187 154 L CA 0.784 55.625 54.840 0.001 0.000 0.895 154 L CB 0.454 42.514 42.059 0.001 0.000 1.147 154 L HN 0.684 nan 8.230 nan 0.000 0.483 155 Q N 3.684 123.520 119.800 0.061 0.000 2.222 155 Q HA 0.543 4.883 4.340 -0.000 0.000 0.252 155 Q C -0.427 175.622 176.000 0.083 0.000 0.926 155 Q CA -0.405 55.436 55.803 0.064 0.000 0.899 155 Q CB 1.976 30.765 28.738 0.086 0.000 1.250 155 Q HN 0.720 nan 8.270 nan 0.000 0.441 156 S N -1.831 113.901 115.700 0.053 0.000 2.535 156 S HA 0.669 5.139 4.470 -0.000 0.000 0.272 156 S C 0.433 175.055 174.600 0.037 0.000 1.149 156 S CA -0.115 58.119 58.200 0.056 0.000 0.888 156 S CB 1.636 64.862 63.200 0.044 0.000 1.110 156 S HN 0.910 nan 8.310 nan 0.000 0.463 157 G N 2.575 111.400 108.800 0.041 0.000 2.320 157 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.242 157 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.242 157 G C 0.325 175.236 174.900 0.018 0.000 1.033 157 G CA 0.461 45.577 45.100 0.028 0.000 0.620 157 G HN 1.546 nan 8.290 nan 0.000 0.517 158 N N 0.741 119.446 118.700 0.007 0.000 2.320 158 N HA 0.409 5.149 4.740 -0.000 0.000 0.237 158 N C 0.268 175.747 175.510 -0.052 0.000 1.129 158 N CA 0.764 53.801 53.050 -0.022 0.000 0.854 158 N CB 0.238 38.703 38.487 -0.035 0.000 1.083 158 N HN 1.082 nan 8.380 nan 0.000 0.504 159 S N -1.405 114.292 115.700 -0.005 0.000 2.627 159 S HA 0.620 5.090 4.470 -0.000 0.000 0.283 159 S C -1.026 173.616 174.600 0.070 0.000 1.127 159 S CA -0.801 57.406 58.200 0.012 0.000 0.863 159 S CB 2.460 65.712 63.200 0.087 0.000 1.121 159 S HN 0.142 nan 8.310 nan 0.000 0.479 160 Q N 0.234 120.092 119.800 0.096 0.000 2.345 160 Q HA 0.501 4.841 4.340 -0.000 0.000 0.275 160 Q C -1.541 174.540 176.000 0.134 0.000 1.063 160 Q CA -0.624 55.237 55.803 0.096 0.000 0.819 160 Q CB 2.705 31.480 28.738 0.062 0.000 1.356 160 Q HN 0.895 nan 8.270 nan 0.000 0.418 161 E N -0.187 120.086 120.200 0.122 0.000 2.416 161 E HA 0.809 5.159 4.350 -0.000 0.000 0.273 161 E C -1.275 175.389 176.600 0.107 0.000 0.935 161 E CA -0.910 55.570 56.400 0.134 0.000 0.784 161 E CB 2.123 31.909 29.700 0.144 0.000 1.301 161 E HN 0.489 nan 8.360 nan 0.000 0.454 162 S N -0.144 115.624 115.700 0.115 0.000 2.537 162 S HA 0.595 5.065 4.470 -0.000 0.000 0.270 162 S C -1.105 173.567 174.600 0.120 0.000 1.142 162 S CA -0.840 57.420 58.200 0.100 0.000 0.870 162 S CB 1.503 64.755 63.200 0.086 0.000 1.112 162 S HN 0.418 nan 8.310 nan 0.000 0.466 163 V N 2.274 122.254 119.914 0.111 0.000 2.604 163 V HA 0.677 4.797 4.120 -0.000 0.000 0.305 163 V C 0.777 176.948 176.094 0.128 0.000 1.043 163 V CA -0.486 61.891 62.300 0.127 0.000 0.888 163 V CB 1.734 33.611 31.823 0.089 0.000 0.995 163 V HN 1.164 nan 8.190 nan 0.000 0.429 164 T N 1.068 115.706 114.554 0.139 0.000 2.813 164 T HA 0.348 4.698 4.350 -0.000 0.000 0.297 164 T C 0.032 174.848 174.700 0.194 0.000 1.036 164 T CA -0.642 61.536 62.100 0.129 0.000 1.044 164 T CB 0.844 69.761 68.868 0.081 0.000 0.993 164 T HN 0.591 nan 8.240 nan 0.000 0.535 165 E N 0.735 121.035 120.200 0.167 0.000 2.392 165 E HA 0.074 4.424 4.350 -0.000 0.000 0.256 165 E C 0.235 176.775 176.600 -0.100 0.000 1.145 165 E CA -0.327 56.200 56.400 0.211 0.000 0.929 165 E CB 0.443 30.342 29.700 0.332 0.000 0.998 165 E HN 0.768 nan 8.360 nan 0.000 0.442 166 Q N 1.820 121.281 119.800 -0.565 0.000 2.262 166 Q HA -0.112 4.228 4.340 -0.000 0.000 0.298 166 Q C -0.171 175.437 176.000 -0.654 0.000 1.083 166 Q CA 0.221 55.402 55.803 -1.038 0.000 0.962 166 Q CB 0.401 28.277 28.738 -1.437 0.000 1.104 166 Q HN 0.289 nan 8.270 nan 0.000 0.376 167 D N 2.256 122.370 120.400 -0.476 0.000 2.450 167 D HA -0.064 4.576 4.640 -0.000 0.000 0.247 167 D C 0.696 176.848 176.300 -0.246 0.000 1.162 167 D CA 0.467 54.302 54.000 -0.274 0.000 0.879 167 D CB 1.004 41.678 40.800 -0.211 0.000 1.163 167 D HN 0.741 nan 8.370 nan 0.000 0.472 168 S N 4.241 119.850 115.700 -0.152 0.000 2.447 168 S HA -0.118 4.352 4.470 -0.000 0.000 0.233 168 S C 1.480 176.028 174.600 -0.087 0.000 1.006 168 S CA 0.450 58.590 58.200 -0.101 0.000 0.957 168 S CB 0.176 63.355 63.200 -0.034 0.000 0.773 168 S HN 0.381 nan 8.310 nan 0.000 0.507 169 K N 2.073 122.422 120.400 -0.086 0.000 2.031 169 K HA -0.002 4.318 4.320 -0.000 0.000 0.205 169 K C 1.093 177.642 176.600 -0.085 0.000 1.049 169 K CA 1.731 57.977 56.287 -0.069 0.000 0.939 169 K CB -0.498 31.969 32.500 -0.054 0.000 0.717 169 K HN 0.767 nan 8.250 nan 0.000 0.438 170 D N -2.009 118.324 120.400 -0.113 0.000 2.513 170 D HA 0.118 4.758 4.640 -0.000 0.000 0.222 170 D C -0.281 175.911 176.300 -0.180 0.000 1.210 170 D CA -0.164 53.764 54.000 -0.121 0.000 0.825 170 D CB 0.481 41.227 40.800 -0.090 0.000 1.037 170 D HN -0.159 nan 8.370 nan 0.000 0.506 171 S N -0.646 114.911 115.700 -0.238 0.000 3.445 171 S HA -0.185 4.285 4.470 -0.000 0.000 0.319 171 S C 0.574 174.924 174.600 -0.415 0.000 1.209 171 S CA 1.159 59.154 58.200 -0.342 0.000 0.934 171 S CB -2.310 60.704 63.200 -0.309 0.000 0.999 171 S HN 0.852 nan 8.310 nan 0.000 0.582 172 T N -1.533 112.797 114.554 -0.373 0.000 2.923 172 T HA 0.783 5.133 4.350 -0.000 0.000 0.281 172 T C -0.338 173.992 174.700 -0.616 0.000 0.995 172 T CA -0.628 61.257 62.100 -0.358 0.000 0.985 172 T CB 1.099 69.859 68.868 -0.180 0.000 1.114 172 T HN 0.139 nan 8.240 nan 0.000 0.548 173 Y N -0.914 119.120 120.300 -0.442 0.000 2.598 173 Y HA 0.696 5.245 4.550 -0.000 0.000 0.340 173 Y C 0.382 175.857 175.900 -0.709 0.000 1.038 173 Y CA -0.958 56.800 58.100 -0.569 0.000 1.100 173 Y CB 2.590 40.635 38.460 -0.693 0.000 1.281 173 Y HN 0.762 nan 8.280 nan 0.000 0.488 174 S N 1.541 117.158 115.700 -0.137 0.000 2.549 174 S HA 0.687 5.157 4.470 -0.000 0.000 0.280 174 S C -1.784 172.982 174.600 0.276 0.000 1.109 174 S CA -0.729 57.542 58.200 0.118 0.000 0.905 174 S CB 1.639 64.904 63.200 0.110 0.000 1.081 174 S HN 0.567 nan 8.310 nan 0.000 0.477 175 L N 2.029 123.521 121.223 0.449 0.000 2.408 175 L HA 0.808 5.148 4.340 -0.000 0.000 0.268 175 L C -0.835 176.183 176.870 0.246 0.000 0.986 175 L CA -0.179 54.859 54.840 0.331 0.000 0.820 175 L CB 2.039 44.322 42.059 0.374 0.000 1.303 175 L HN 0.662 nan 8.230 nan 0.000 0.411 176 S N 2.505 118.327 115.700 0.203 0.000 2.502 176 S HA 0.632 5.102 4.470 -0.000 0.000 0.304 176 S C -1.052 173.675 174.600 0.212 0.000 1.097 176 S CA -0.394 57.930 58.200 0.207 0.000 1.045 176 S CB 1.607 64.913 63.200 0.178 0.000 1.019 176 S HN 0.673 nan 8.310 nan 0.000 0.481 177 S N 3.298 119.160 115.700 0.270 0.000 2.502 177 S HA 0.690 5.160 4.470 -0.000 0.000 0.304 177 S C -0.913 173.978 174.600 0.485 0.000 1.097 177 S CA -0.387 58.025 58.200 0.353 0.000 1.045 177 S CB 1.232 64.650 63.200 0.364 0.000 1.019 177 S HN 0.728 nan 8.310 nan 0.000 0.481 178 T N 5.169 119.917 114.554 0.323 0.000 2.786 178 T HA 0.466 4.815 4.350 -0.000 0.000 0.283 178 T C -0.885 173.778 174.700 -0.061 0.000 0.992 178 T CA -0.402 61.799 62.100 0.168 0.000 0.954 178 T CB 1.016 69.933 68.868 0.083 0.000 0.934 178 T HN 0.552 nan 8.240 nan 0.000 0.440 179 L N 3.871 124.837 121.223 -0.428 0.000 2.282 179 L HA 0.635 4.975 4.340 -0.000 0.000 0.288 179 L C -0.284 176.376 176.870 -0.350 0.000 1.033 179 L CA 0.208 54.643 54.840 -0.675 0.000 0.807 179 L CB 1.286 42.450 42.059 -1.493 0.000 1.209 179 L HN 0.569 nan 8.230 nan 0.000 0.423 180 T N 6.251 120.677 114.554 -0.213 0.000 2.792 180 T HA 0.760 5.110 4.350 -0.000 0.000 0.280 180 T C -0.793 173.861 174.700 -0.076 0.000 0.990 180 T CA -0.266 61.757 62.100 -0.128 0.000 0.960 180 T CB 1.015 69.834 68.868 -0.082 0.000 0.939 180 T HN 0.366 nan 8.240 nan 0.000 0.439 181 L N 1.775 122.969 121.223 -0.048 0.000 2.359 181 L HA 0.690 5.030 4.340 -0.000 0.000 0.256 181 L C 0.498 177.383 176.870 0.025 0.000 1.026 181 L CA -1.034 53.823 54.840 0.027 0.000 0.828 181 L CB 1.640 43.778 42.059 0.131 0.000 1.406 181 L HN 0.672 nan 8.230 nan 0.000 0.413 182 S N -0.897 114.839 115.700 0.059 0.000 2.603 182 S HA 0.273 4.743 4.470 -0.000 0.000 0.268 182 S C 0.888 175.545 174.600 0.094 0.000 1.317 182 S CA -0.385 57.845 58.200 0.051 0.000 1.012 182 S CB 1.005 64.235 63.200 0.050 0.000 0.926 182 S HN 0.717 nan 8.310 nan 0.000 0.539 183 K N 1.029 121.473 120.400 0.072 0.000 2.103 183 K HA -0.157 4.163 4.320 -0.000 0.000 0.207 183 K C 2.158 178.855 176.600 0.161 0.000 1.048 183 K CA 1.403 57.763 56.287 0.122 0.000 0.930 183 K CB -0.844 31.700 32.500 0.073 0.000 0.716 183 K HN 0.774 nan 8.250 nan 0.000 0.444 184 A N 1.486 124.366 122.820 0.101 0.000 1.877 184 A HA -0.196 4.124 4.320 -0.000 0.000 0.216 184 A C 1.713 179.347 177.584 0.084 0.000 1.186 184 A CA 2.039 54.120 52.037 0.073 0.000 0.620 184 A CB -0.635 18.392 19.000 0.045 0.000 0.822 184 A HN 0.388 nan 8.150 nan 0.000 0.443 185 D N -1.750 118.723 120.400 0.122 0.000 2.117 185 D HA -0.144 4.496 4.640 -0.000 0.000 0.197 185 D C 1.699 178.161 176.300 0.270 0.000 0.987 185 D CA 1.505 55.604 54.000 0.166 0.000 0.829 185 D CB -0.510 40.401 40.800 0.186 0.000 0.961 185 D HN 0.566 nan 8.370 nan 0.000 0.460 186 Y N 1.834 122.232 120.300 0.163 0.000 2.165 186 Y HA -0.179 4.371 4.550 -0.000 0.000 0.286 186 Y C 1.893 177.915 175.900 0.203 0.000 1.155 186 Y CA 1.630 59.856 58.100 0.210 0.000 1.164 186 Y CB -0.142 38.352 38.460 0.056 0.000 0.978 186 Y HN -0.012 nan 8.280 nan 0.000 0.513 187 E N 0.195 120.408 120.200 0.022 0.000 2.418 187 E HA -0.127 4.223 4.350 -0.000 0.000 0.197 187 E C 0.902 177.432 176.600 -0.116 0.000 1.026 187 E CA 0.833 57.180 56.400 -0.089 0.000 0.862 187 E CB -0.091 29.618 29.700 0.015 0.000 0.799 187 E HN 0.565 nan 8.360 nan 0.000 0.518 188 K N 0.435 120.739 120.400 -0.160 0.000 2.811 188 K HA 0.144 4.464 4.320 -0.000 0.000 0.217 188 K C -0.465 175.765 176.600 -0.618 0.000 1.115 188 K CA -0.066 56.027 56.287 -0.323 0.000 1.179 188 K CB 0.293 32.588 32.500 -0.343 0.000 0.994 188 K HN -0.047 nan 8.250 nan 0.000 0.464 189 H N 0.055 119.095 119.070 -0.050 0.000 3.079 189 H HA 0.132 4.688 4.556 -0.000 0.000 0.356 189 H C -0.374 174.914 175.328 -0.067 0.000 1.221 189 H CA -0.779 55.216 56.048 -0.089 0.000 1.185 189 H CB 2.434 32.112 29.762 -0.140 0.000 1.882 189 H HN 0.006 nan 8.280 nan 0.000 0.543 190 K N 1.216 121.629 120.400 0.021 0.000 2.216 190 K HA 0.174 4.494 4.320 -0.000 0.000 0.207 190 K C -0.147 176.436 176.600 -0.029 0.000 1.041 190 K CA 0.701 56.998 56.287 0.017 0.000 0.966 190 K CB 0.309 32.808 32.500 -0.001 0.000 0.955 190 K HN 0.248 nan 8.250 nan 0.000 0.468 191 V N 2.841 122.638 119.914 -0.195 0.000 2.406 191 V HA 0.268 4.388 4.120 -0.000 0.000 0.272 191 V C -0.999 174.767 176.094 -0.547 0.000 1.043 191 V CA -0.550 61.599 62.300 -0.252 0.000 0.915 191 V CB 0.493 32.214 31.823 -0.169 0.000 0.988 191 V HN 0.133 nan 8.190 nan 0.000 0.466 192 Y N 3.206 123.283 120.300 -0.373 0.000 2.345 192 Y HA 0.724 5.274 4.550 -0.000 0.000 0.331 192 Y C 0.339 176.090 175.900 -0.248 0.000 0.959 192 Y CA -0.371 57.520 58.100 -0.347 0.000 1.204 192 Y CB 1.877 39.946 38.460 -0.652 0.000 1.135 192 Y HN 0.739 nan 8.280 nan 0.000 0.477 193 A N 1.951 124.805 122.820 0.056 0.000 2.435 193 A HA 0.687 5.007 4.320 -0.000 0.000 0.304 193 A C -1.493 176.098 177.584 0.013 0.000 1.064 193 A CA -0.735 51.321 52.037 0.032 0.000 0.727 193 A CB 1.195 20.169 19.000 -0.045 0.000 1.284 193 A HN 0.808 nan 8.150 nan 0.000 0.415 194 c N 2.046 120.536 118.600 -0.184 0.000 2.293 194 c HA 0.669 5.239 4.570 -0.000 0.000 0.323 194 c C -0.231 173.662 174.090 -0.329 0.000 1.240 194 c CA -0.365 55.652 56.329 -0.521 0.000 1.497 194 c CB -0.374 41.688 42.510 -0.747 0.000 2.171 194 c HN 0.887 nan 8.230 nan 0.000 0.465 195 E N 4.606 124.631 120.200 -0.291 0.000 2.156 195 E HA 0.568 4.918 4.350 -0.000 0.000 0.279 195 E C -1.259 175.215 176.600 -0.210 0.000 0.965 195 E CA -0.299 55.982 56.400 -0.198 0.000 0.789 195 E CB 1.533 31.151 29.700 -0.136 0.000 1.098 195 E HN 0.634 nan 8.360 nan 0.000 0.397 196 V N 3.979 123.783 119.914 -0.183 0.000 2.417 196 V HA 0.321 4.441 4.120 -0.000 0.000 0.291 196 V C -0.120 175.901 176.094 -0.122 0.000 1.024 196 V CA -0.557 61.638 62.300 -0.175 0.000 0.861 196 V CB 1.878 33.580 31.823 -0.202 0.000 0.985 196 V HN 0.712 nan 8.190 nan 0.000 0.436 197 T N 4.846 119.339 114.554 -0.102 0.000 2.792 197 T HA 0.556 4.906 4.350 -0.000 0.000 0.280 197 T C -0.892 173.793 174.700 -0.026 0.000 0.990 197 T CA -0.297 61.765 62.100 -0.064 0.000 0.960 197 T CB 0.458 69.286 68.868 -0.067 0.000 0.939 197 T HN 0.773 nan 8.240 nan 0.000 0.439 198 H N 1.900 120.896 119.070 -0.123 0.000 3.085 198 H HA 0.176 4.732 4.556 -0.000 0.000 0.356 198 H C 0.638 175.928 175.328 -0.063 0.000 1.178 198 H CA -0.431 55.544 56.048 -0.120 0.000 1.214 198 H CB 1.985 31.635 29.762 -0.187 0.000 1.881 198 H HN 0.695 nan 8.280 nan 0.000 0.538 199 Q N 2.694 122.230 119.800 -0.439 0.000 2.173 199 Q HA -0.111 4.229 4.340 -0.000 0.000 0.208 199 Q C 1.323 177.366 176.000 0.071 0.000 0.989 199 Q CA 2.336 58.032 55.803 -0.177 0.000 0.872 199 Q CB -0.364 28.228 28.738 -0.244 0.000 0.909 199 Q HN 0.820 nan 8.270 nan 0.000 0.420 200 G N 0.316 109.354 108.800 0.397 0.000 2.679 200 G HA2 0.050 4.010 3.960 -0.000 0.000 0.212 200 G HA3 0.050 4.010 3.960 -0.000 0.000 0.212 200 G C 0.283 175.273 174.900 0.150 0.000 1.137 200 G CA 0.018 45.296 45.100 0.296 0.000 0.787 200 G HN 0.229 nan 8.290 nan 0.000 0.534 201 L N 0.953 122.251 121.223 0.124 0.000 2.317 201 L HA 0.236 4.576 4.340 -0.000 0.000 0.281 201 L C 1.733 178.615 176.870 0.021 0.000 1.024 201 L CA -0.527 54.339 54.840 0.042 0.000 0.810 201 L CB 2.026 44.093 42.059 0.014 0.000 1.240 201 L HN 0.154 nan 8.230 nan 0.000 0.427 202 S N 0.377 116.081 115.700 0.007 0.000 2.423 202 S HA -0.036 4.434 4.470 -0.000 0.000 0.231 202 S C 0.638 175.232 174.600 -0.010 0.000 1.014 202 S CA 0.535 58.735 58.200 -0.000 0.000 0.965 202 S CB -0.188 63.011 63.200 -0.003 0.000 0.785 202 S HN 0.746 nan 8.310 nan 0.000 0.495 203 S N -0.364 115.326 115.700 -0.017 0.000 2.567 203 S HA 0.619 5.089 4.470 -0.000 0.000 0.270 203 S C -3.541 171.038 174.600 -0.035 0.000 1.152 203 S CA -1.599 56.586 58.200 -0.025 0.000 0.835 203 S CB 0.539 63.724 63.200 -0.026 0.000 1.115 203 S HN 0.017 nan 8.310 nan 0.000 0.459 204 P HA 0.178 nan 4.420 nan 0.000 0.263 204 P C -1.033 176.225 177.300 -0.070 0.000 1.175 204 P CA -0.195 62.869 63.100 -0.060 0.000 0.761 204 P CB 0.282 31.945 31.700 -0.062 0.000 0.794 205 V N 4.253 124.114 119.914 -0.089 0.000 2.370 205 V HA 0.272 4.392 4.120 -0.000 0.000 0.283 205 V C 0.314 176.336 176.094 -0.120 0.000 1.023 205 V CA -0.048 62.191 62.300 -0.103 0.000 0.857 205 V CB 1.511 33.262 31.823 -0.121 0.000 0.985 205 V HN 0.517 nan 8.190 nan 0.000 0.443 206 T N 5.201 119.691 114.554 -0.106 0.000 2.797 206 T HA 0.557 4.907 4.350 -0.000 0.000 0.279 206 T C -0.400 174.239 174.700 -0.101 0.000 0.991 206 T CA -0.685 61.349 62.100 -0.110 0.000 0.979 206 T CB 1.426 70.242 68.868 -0.086 0.000 0.943 206 T HN 0.422 nan 8.240 nan 0.000 0.444 207 K N 2.215 122.550 120.400 -0.107 0.000 2.376 207 K HA 0.701 5.021 4.320 -0.000 0.000 0.257 207 K C -0.549 176.049 176.600 -0.003 0.000 0.939 207 K CA -0.495 55.750 56.287 -0.069 0.000 0.809 207 K CB 1.394 33.829 32.500 -0.107 0.000 1.121 207 K HN 0.770 nan 8.250 nan 0.000 0.425 208 S N 1.479 117.211 115.700 0.053 0.000 2.720 208 S HA 0.881 5.351 4.470 -0.000 0.000 0.287 208 S C -1.148 173.578 174.600 0.210 0.000 1.168 208 S CA -0.952 57.294 58.200 0.078 0.000 0.832 208 S CB 1.046 64.236 63.200 -0.015 0.000 1.166 208 S HN 0.488 nan 8.310 nan 0.000 0.493 209 F N -1.290 118.747 119.950 0.145 0.000 2.703 209 F HA 0.717 5.244 4.527 -0.000 0.000 0.308 209 F C -1.824 174.090 175.800 0.190 0.000 1.126 209 F CA -1.104 56.981 58.000 0.140 0.000 0.959 209 F CB 0.655 39.739 39.000 0.141 0.000 1.297 209 F HN 0.578 nan 8.300 nan 0.000 0.441 210 N N 1.262 120.139 118.700 0.295 0.000 2.421 210 N HA 0.378 5.118 4.740 -0.000 0.000 0.285 210 N C -1.112 174.611 175.510 0.356 0.000 1.027 210 N CA -1.025 52.151 53.050 0.209 0.000 0.918 210 N CB 1.584 40.147 38.487 0.126 0.000 1.152 210 N HN 0.693 nan 8.380 nan 0.000 0.485 211 R N 2.152 122.841 120.500 0.314 0.000 2.488 211 R HA 0.257 4.597 4.340 -0.000 0.000 0.317 211 R C 0.389 176.794 176.300 0.175 0.000 0.941 211 R CA 0.903 57.161 56.100 0.263 0.000 1.076 211 R CB -0.673 29.639 30.300 0.020 0.000 0.917 211 R HN 0.833 nan 8.270 nan 0.000 0.407 212 G N 0.000 108.908 108.800 0.179 0.000 5.446 212 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 212 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 212 G CA 0.000 45.170 45.100 0.117 0.000 0.502 212 G HN 0.000 nan 8.290 nan 0.000 0.925