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 2i5y_1_Q 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 0.000 176.317 176.300 0.028 0.000 2.045 1 D CA 0.000 54.012 54.000 0.020 0.000 0.868 1 D CB 0.000 40.809 40.800 0.014 0.000 0.688 2 I N 3.277 123.867 120.570 0.034 0.000 2.308 2 I HA 0.185 4.354 4.170 -0.003 0.000 0.293 2 I C -0.056 176.086 176.117 0.041 0.000 1.078 2 I CA -0.198 61.125 61.300 0.038 0.000 1.292 2 I CB 1.163 39.187 38.000 0.040 0.000 1.423 2 I HN -0.143 nan 8.210 nan 0.000 0.493 3 V N 7.731 127.671 119.914 0.044 0.000 2.432 3 V HA 0.327 4.446 4.120 -0.003 0.000 0.275 3 V C 0.403 176.530 176.094 0.055 0.000 1.043 3 V CA -0.482 61.848 62.300 0.051 0.000 0.925 3 V CB 1.446 33.299 31.823 0.050 0.000 0.985 3 V HN 0.564 nan 8.190 nan 0.000 0.466 4 M N 4.013 123.649 119.600 0.061 0.000 2.205 4 M HA 0.455 4.933 4.480 -0.003 0.000 0.344 4 M C -0.212 176.136 176.300 0.081 0.000 1.085 4 M CA -0.187 55.147 55.300 0.058 0.000 1.001 4 M CB 1.201 33.818 32.600 0.029 0.000 1.626 4 M HN 0.543 nan 8.290 nan 0.000 0.442 5 T N 3.634 118.239 114.554 0.085 0.000 2.812 5 T HA 0.541 4.889 4.350 -0.003 0.000 0.282 5 T C -0.123 174.645 174.700 0.112 0.000 0.990 5 T CA -0.701 61.456 62.100 0.094 0.000 0.960 5 T CB 1.822 70.739 68.868 0.082 0.000 0.948 5 T HN 0.500 nan 8.240 nan 0.000 0.438 6 Q N 1.282 121.157 119.800 0.124 0.000 2.248 6 Q HA 0.788 5.126 4.340 -0.003 0.000 0.263 6 Q C -0.773 175.308 176.000 0.135 0.000 1.007 6 Q CA -0.929 54.971 55.803 0.160 0.000 0.877 6 Q CB 1.930 30.780 28.738 0.186 0.000 1.315 6 Q HN 0.551 nan 8.270 nan 0.000 0.454 7 S N 1.643 117.431 115.700 0.147 0.000 2.546 7 S HA 0.549 5.017 4.470 -0.003 0.000 0.272 7 S C -2.630 172.029 174.600 0.098 0.000 1.140 7 S CA -0.952 57.311 58.200 0.105 0.000 0.920 7 S CB 2.013 65.266 63.200 0.088 0.000 1.083 7 S HN 0.443 nan 8.310 nan 0.000 0.476 8 P HA 0.445 nan 4.420 nan 0.000 0.283 8 P C 0.365 177.708 177.300 0.072 0.000 1.278 8 P CA -0.555 62.584 63.100 0.065 0.000 0.834 8 P CB 1.031 32.762 31.700 0.051 0.000 1.150 9 A N 1.236 124.094 122.820 0.063 0.000 1.902 9 A HA -0.011 4.308 4.320 -0.003 0.000 0.217 9 A C 0.908 178.530 177.584 0.065 0.000 1.181 9 A CA 1.649 53.723 52.037 0.061 0.000 0.623 9 A CB -1.177 17.854 19.000 0.051 0.000 0.818 9 A HN 0.617 nan 8.150 nan 0.000 0.443 10 T N -0.297 114.295 114.554 0.063 0.000 2.879 10 T HA 0.524 4.872 4.350 -0.003 0.000 0.290 10 T C -1.316 173.433 174.700 0.083 0.000 0.993 10 T CA -0.325 61.821 62.100 0.078 0.000 0.975 10 T CB 1.553 70.459 68.868 0.062 0.000 0.981 10 T HN 0.194 nan 8.240 nan 0.000 0.439 11 L N 3.468 124.753 121.223 0.104 0.000 2.325 11 L HA 0.667 5.005 4.340 -0.003 0.000 0.281 11 L C -0.484 176.475 176.870 0.149 0.000 1.004 11 L CA -0.187 54.710 54.840 0.095 0.000 0.823 11 L CB 1.539 43.630 42.059 0.054 0.000 1.236 11 L HN 0.584 nan 8.230 nan 0.000 0.415 12 S N 4.475 120.264 115.700 0.149 0.000 2.429 12 S HA 0.760 5.228 4.470 -0.003 0.000 0.302 12 S C -0.650 174.059 174.600 0.182 0.000 1.115 12 S CA -0.570 57.754 58.200 0.207 0.000 1.095 12 S CB 1.506 64.836 63.200 0.217 0.000 0.987 12 S HN 0.578 nan 8.310 nan 0.000 0.474 13 V N 2.755 122.815 119.914 0.244 0.000 2.971 13 V HA 0.611 4.730 4.120 -0.003 0.000 0.309 13 V C -0.490 175.756 176.094 0.253 0.000 1.130 13 V CA -0.538 61.878 62.300 0.193 0.000 0.964 13 V CB 2.467 34.360 31.823 0.117 0.000 1.029 13 V HN 0.836 nan 8.190 nan 0.000 0.427 14 S N 6.082 121.872 115.700 0.149 0.000 2.584 14 S HA 0.519 4.987 4.470 -0.003 0.000 0.273 14 S C -2.609 172.101 174.600 0.184 0.000 1.311 14 S CA -0.739 57.535 58.200 0.122 0.000 1.034 14 S CB 1.253 64.484 63.200 0.051 0.000 0.939 14 S HN 0.751 nan 8.310 nan 0.000 0.513 15 P HA 0.155 nan 4.420 nan 0.000 0.267 15 P C 1.002 178.349 177.300 0.078 0.000 1.200 15 P CA 0.943 64.166 63.100 0.206 0.000 0.772 15 P CB 0.211 32.002 31.700 0.152 0.000 0.855 16 G N 0.251 109.071 108.800 0.033 0.000 2.212 16 G HA2 -0.222 3.737 3.960 -0.003 0.000 0.266 16 G HA3 -0.222 3.737 3.960 -0.003 0.000 0.266 16 G C 0.335 175.216 174.900 -0.032 0.000 0.978 16 G CA 0.028 45.121 45.100 -0.011 0.000 0.632 16 G HN 0.515 nan 8.290 nan 0.000 0.537 17 E N -0.099 120.087 120.200 -0.023 0.000 2.292 17 E HA 0.534 4.883 4.350 -0.003 0.000 0.258 17 E C 0.693 177.241 176.600 -0.086 0.000 1.115 17 E CA -0.786 55.591 56.400 -0.039 0.000 0.929 17 E CB 0.847 30.542 29.700 -0.009 0.000 1.161 17 E HN 0.464 nan 8.360 nan 0.000 0.453 18 R N -0.383 120.064 120.500 -0.088 0.000 2.500 18 R HA 0.568 4.906 4.340 -0.003 0.000 0.277 18 R C -1.174 175.044 176.300 -0.136 0.000 1.026 18 R CA -0.268 55.756 56.100 -0.127 0.000 1.058 18 R CB 0.916 31.152 30.300 -0.107 0.000 1.078 18 R HN 0.472 nan 8.270 nan 0.000 0.509 19 A N 2.121 124.826 122.820 -0.190 0.000 2.359 19 A HA 0.416 4.734 4.320 -0.003 0.000 0.303 19 A C -1.205 176.251 177.584 -0.214 0.000 1.066 19 A CA -0.618 51.300 52.037 -0.198 0.000 0.730 19 A CB 1.921 20.758 19.000 -0.271 0.000 1.211 19 A HN 0.673 nan 8.150 nan 0.000 0.439 20 T N 3.621 118.080 114.554 -0.158 0.000 2.821 20 T HA 0.503 4.852 4.350 -0.003 0.000 0.307 20 T C -0.441 174.178 174.700 -0.135 0.000 1.034 20 T CA -0.010 62.000 62.100 -0.149 0.000 0.953 20 T CB -0.100 68.713 68.868 -0.091 0.000 0.968 20 T HN 0.408 nan 8.240 nan 0.000 0.462 21 L N 2.494 123.593 121.223 -0.206 0.000 2.343 21 L HA 0.706 5.044 4.340 -0.003 0.000 0.275 21 L C 0.549 177.420 176.870 0.002 0.000 1.056 21 L CA -0.135 54.626 54.840 -0.132 0.000 0.804 21 L CB 1.789 43.693 42.059 -0.258 0.000 1.203 21 L HN 0.535 nan 8.230 nan 0.000 0.440 22 S N 0.913 116.720 115.700 0.178 0.000 2.600 22 S HA 0.803 5.271 4.470 -0.003 0.000 0.300 22 S C -1.317 173.552 174.600 0.448 0.000 1.087 22 S CA -0.548 57.827 58.200 0.292 0.000 0.965 22 S CB 1.488 64.785 63.200 0.162 0.000 1.089 22 S HN 0.798 nan 8.310 nan 0.000 0.496 23 c N 4.092 122.948 118.600 0.427 0.000 2.811 23 c HA 0.743 5.312 4.570 -0.003 0.000 0.352 23 c C -1.549 172.701 174.090 0.267 0.000 1.098 23 c CA -0.487 56.010 56.329 0.281 0.000 1.295 23 c CB 0.524 43.065 42.510 0.052 0.000 1.758 23 c HN 1.053 nan 8.230 nan 0.000 0.488 24 R N 3.977 124.587 120.500 0.182 0.000 2.686 24 R HA 0.799 5.138 4.340 -0.003 0.000 0.283 24 R C -0.550 175.832 176.300 0.136 0.000 0.978 24 R CA -0.437 55.758 56.100 0.157 0.000 0.897 24 R CB 2.025 32.384 30.300 0.099 0.000 1.192 24 R HN 0.865 nan 8.270 nan 0.000 0.457 25 A N 0.901 123.810 122.820 0.147 0.000 2.294 25 A HA 0.397 4.716 4.320 -0.003 0.000 0.330 25 A C 0.570 178.198 177.584 0.074 0.000 1.133 25 A CA -0.641 51.462 52.037 0.111 0.000 0.836 25 A CB 1.304 20.392 19.000 0.146 0.000 1.190 25 A HN 0.731 nan 8.150 nan 0.000 0.492 26 S N -0.078 115.657 115.700 0.058 0.000 2.555 26 S HA 0.052 4.521 4.470 -0.003 0.000 0.230 26 S C 0.436 175.059 174.600 0.040 0.000 0.978 26 S CA 1.074 59.301 58.200 0.045 0.000 0.934 26 S CB -0.446 62.778 63.200 0.040 0.000 0.766 26 S HN 0.821 nan 8.310 nan 0.000 0.533 27 E N -0.763 119.464 120.200 0.046 0.000 2.422 27 E HA 0.344 4.693 4.350 -0.003 0.000 0.280 27 E C -1.019 175.612 176.600 0.051 0.000 1.091 27 E CA -0.809 55.615 56.400 0.040 0.000 0.849 27 E CB 0.619 30.340 29.700 0.035 0.000 1.353 27 E HN -0.125 nan 8.360 nan 0.000 0.449 28 S N -0.254 115.471 115.700 0.041 0.000 2.558 28 S HA 0.098 4.567 4.470 -0.003 0.000 0.293 28 S C 0.263 174.901 174.600 0.064 0.000 1.292 28 S CA 0.028 58.258 58.200 0.050 0.000 1.063 28 S CB 0.456 63.675 63.200 0.031 0.000 0.831 28 S HN 0.417 nan 8.310 nan 0.000 0.499 29 V N 4.088 124.063 119.914 0.101 0.000 3.330 29 V HA 0.198 4.316 4.120 -0.003 0.000 0.309 29 V C 0.919 177.034 176.094 0.035 0.000 1.481 29 V CA 0.599 62.927 62.300 0.047 0.000 1.068 29 V CB -0.747 31.084 31.823 0.015 0.000 0.935 29 V HN 1.128 nan 8.190 nan 0.000 0.453 30 S N 1.019 116.772 115.700 0.088 0.000 4.140 30 S HA -0.343 4.126 4.470 -0.003 0.000 0.618 30 S C 1.325 176.007 174.600 0.135 0.000 1.896 30 S CA 1.938 60.180 58.200 0.070 0.000 4.240 30 S CB -1.429 61.779 63.200 0.013 0.000 0.208 30 S HN 0.506 nan 8.310 nan 0.000 0.487 31 S N 1.329 117.049 115.700 0.034 0.000 2.666 31 S HA 0.277 4.745 4.470 -0.003 0.000 0.239 31 S C -0.906 173.578 174.600 -0.193 0.000 1.031 31 S CA -0.016 58.207 58.200 0.038 0.000 1.015 31 S CB 0.241 63.477 63.200 0.060 0.000 0.981 31 S HN 0.598 nan 8.310 nan 0.000 0.547 32 D N 2.887 123.046 120.400 -0.401 0.000 2.597 32 D HA 0.121 4.760 4.640 -0.003 0.000 0.228 32 D C -0.488 175.057 176.300 -1.259 0.000 1.120 32 D CA 0.333 53.686 54.000 -1.078 0.000 1.083 32 D CB 0.150 40.325 40.800 -1.040 0.000 1.116 32 D HN 0.209 nan 8.370 nan 0.000 0.487 33 L N 0.976 121.734 121.223 -0.775 0.000 2.431 33 L HA 0.699 5.038 4.340 -0.003 0.000 0.266 33 L C -1.471 175.260 176.870 -0.231 0.000 0.978 33 L CA -0.583 53.866 54.840 -0.651 0.000 0.822 33 L CB 2.016 43.365 42.059 -1.184 0.000 1.310 33 L HN 0.130 nan 8.230 nan 0.000 0.409 34 A N 3.684 126.389 122.820 -0.191 0.000 2.498 34 A HA 0.801 5.119 4.320 -0.003 0.000 0.298 34 A C -2.240 175.148 177.584 -0.327 0.000 1.075 34 A CA -0.494 51.474 52.037 -0.115 0.000 0.714 34 A CB 1.234 20.220 19.000 -0.023 0.000 1.299 34 A HN 0.711 nan 8.150 nan 0.000 0.407 35 W N -0.075 121.099 121.300 -0.210 0.000 2.666 35 W HA 0.709 5.367 4.660 -0.003 0.000 0.334 35 W C -1.039 175.305 176.519 -0.293 0.000 1.051 35 W CA 0.071 57.381 57.345 -0.058 0.000 1.224 35 W CB 1.555 31.048 29.460 0.056 0.000 1.405 35 W HN 0.627 nan 8.180 nan 0.000 0.513 36 Y N 0.724 121.303 120.300 0.466 0.000 2.576 36 Y HA 0.397 4.945 4.550 -0.002 0.000 0.346 36 Y C -0.227 175.800 175.900 0.210 0.000 1.018 36 Y CA -1.386 56.890 58.100 0.293 0.000 1.050 36 Y CB 2.303 40.931 38.460 0.281 0.000 1.280 36 Y HN 0.308 nan 8.280 nan 0.000 0.474 37 Q N 2.387 122.274 119.800 0.145 0.000 2.353 37 Q HA 0.486 4.825 4.340 -0.003 0.000 0.268 37 Q C -1.727 174.231 176.000 -0.070 0.000 1.045 37 Q CA -0.831 54.824 55.803 -0.247 0.000 0.811 37 Q CB 2.343 30.870 28.738 -0.351 0.000 1.305 37 Q HN 0.808 nan 8.270 nan 0.000 0.447 38 Q N 3.341 123.084 119.800 -0.094 0.000 2.268 38 Q HA 0.382 4.720 4.340 -0.003 0.000 0.266 38 Q C -1.672 174.334 176.000 0.010 0.000 1.006 38 Q CA -0.564 55.252 55.803 0.021 0.000 0.824 38 Q CB 1.876 30.694 28.738 0.133 0.000 1.306 38 Q HN 0.582 nan 8.270 nan 0.000 0.424 39 K N 3.412 123.822 120.400 0.018 0.000 2.095 39 K HA 0.516 4.835 4.320 -0.003 0.000 0.252 39 K C -2.379 174.247 176.600 0.044 0.000 0.977 39 K CA -1.952 54.357 56.287 0.038 0.000 0.900 39 K CB 1.203 33.726 32.500 0.039 0.000 1.060 39 K HN 0.481 nan 8.250 nan 0.000 0.449 40 P HA -0.067 nan 4.420 nan 0.000 0.264 40 P C 0.401 177.719 177.300 0.031 0.000 1.193 40 P CA 0.639 63.767 63.100 0.046 0.000 0.763 40 P CB 0.427 32.159 31.700 0.053 0.000 0.810 41 G N 1.934 110.747 108.800 0.022 0.000 2.148 41 G HA2 -0.230 3.729 3.960 -0.003 0.000 0.254 41 G HA3 -0.230 3.729 3.960 -0.003 0.000 0.254 41 G C -0.045 174.859 174.900 0.006 0.000 0.981 41 G CA 0.017 45.124 45.100 0.011 0.000 0.670 41 G HN 0.641 nan 8.290 nan 0.000 0.528 42 Q N -0.994 118.811 119.800 0.007 0.000 2.528 42 Q HA 0.759 5.097 4.340 -0.003 0.000 0.289 42 Q C 0.095 176.091 176.000 -0.008 0.000 1.091 42 Q CA -0.473 55.331 55.803 0.002 0.000 0.797 42 Q CB 1.923 30.666 28.738 0.010 0.000 1.466 42 Q HN 0.767 nan 8.270 nan 0.000 0.436 43 A N 1.248 124.062 122.820 -0.011 0.000 2.322 43 A HA 0.611 4.930 4.320 -0.003 0.000 0.269 43 A C -2.299 175.280 177.584 -0.007 0.000 1.094 43 A CA -1.035 50.988 52.037 -0.023 0.000 0.807 43 A CB -0.284 18.704 19.000 -0.019 0.000 1.047 43 A HN 0.371 nan 8.150 nan 0.000 0.487 44 P HA 0.341 nan 4.420 nan 0.000 0.272 44 P C -0.534 176.828 177.300 0.105 0.000 1.230 44 P CA -0.269 62.857 63.100 0.043 0.000 0.788 44 P CB 0.468 32.151 31.700 -0.028 0.000 0.949 45 R N 2.236 122.830 120.500 0.158 0.000 2.513 45 R HA 0.400 4.738 4.340 -0.003 0.000 0.301 45 R C -0.957 175.451 176.300 0.180 0.000 0.968 45 R CA -0.778 55.395 56.100 0.123 0.000 0.872 45 R CB 0.820 31.130 30.300 0.016 0.000 1.177 45 R HN 0.474 nan 8.270 nan 0.000 0.444 46 L N 7.083 128.401 121.223 0.158 0.000 2.433 46 L HA 0.090 4.428 4.340 -0.003 0.000 0.275 46 L C 0.053 176.887 176.870 -0.060 0.000 1.128 46 L CA 0.330 55.170 54.840 0.001 0.000 0.875 46 L CB 0.683 42.788 42.059 0.076 0.000 1.171 46 L HN 0.905 nan 8.230 nan 0.000 0.463 47 L N 6.084 127.232 121.223 -0.125 0.000 2.433 47 L HA 0.320 4.658 4.340 -0.003 0.000 0.200 47 L C 0.353 177.177 176.870 -0.077 0.000 1.059 47 L CA 0.406 55.161 54.840 -0.142 0.000 0.835 47 L CB 0.386 42.337 42.059 -0.181 0.000 1.076 47 L HN 0.506 nan 8.230 nan 0.000 0.481 48 I N -0.907 119.649 120.570 -0.023 0.000 2.802 48 I HA 0.299 4.467 4.170 -0.003 0.000 0.298 48 I C -1.522 174.618 176.117 0.038 0.000 1.176 48 I CA -0.878 60.409 61.300 -0.022 0.000 1.025 48 I CB 2.693 40.749 38.000 0.094 0.000 1.243 48 I HN -0.048 nan 8.210 nan 0.000 0.424 49 Y N 1.506 121.823 120.300 0.029 0.000 2.625 49 Y HA 0.740 5.288 4.550 -0.002 0.000 0.338 49 Y C 0.514 176.467 175.900 0.089 0.000 1.123 49 Y CA -1.093 57.037 58.100 0.049 0.000 1.046 49 Y CB 1.255 39.712 38.460 -0.006 0.000 1.299 49 Y HN 0.746 nan 8.280 nan 0.000 0.464 50 G N 0.368 109.382 108.800 0.355 0.000 2.153 50 G HA2 0.046 4.004 3.960 -0.003 0.000 0.252 50 G HA3 0.046 4.004 3.960 -0.003 0.000 0.252 50 G C 1.030 175.985 174.900 0.090 0.000 0.994 50 G CA 1.398 46.624 45.100 0.210 0.000 0.698 50 G HN 2.374 nan 8.290 nan 0.000 0.521 51 A N -2.434 120.433 122.820 0.079 0.000 4.395 51 A HA -0.105 4.213 4.320 -0.003 0.000 0.264 51 A C 2.268 179.947 177.584 0.160 0.000 0.822 51 A CA 3.453 55.572 52.037 0.136 0.000 1.118 51 A CB -1.795 17.337 19.000 0.220 0.000 1.060 51 A HN 2.476 nan 8.150 nan 0.000 0.780 52 S N -3.952 111.782 115.700 0.057 0.000 2.661 52 S HA 0.307 4.775 4.470 -0.003 0.000 0.275 52 S C 0.317 174.867 174.600 -0.084 0.000 1.075 52 S CA 0.865 59.075 58.200 0.017 0.000 1.251 52 S CB -0.106 63.112 63.200 0.031 0.000 1.167 52 S HN 0.815 nan 8.310 nan 0.000 0.648 53 T N 3.734 118.165 114.554 -0.205 0.000 2.779 53 T HA 0.338 4.687 4.350 -0.003 0.000 0.296 53 T C -0.138 174.251 174.700 -0.518 0.000 0.938 53 T CA -0.138 61.728 62.100 -0.391 0.000 1.119 53 T CB 0.680 69.187 68.868 -0.600 0.000 0.891 53 T HN 0.359 nan 8.240 nan 0.000 0.526 54 R N 2.468 122.795 120.500 -0.288 0.000 2.340 54 R HA 0.540 4.879 4.340 -0.003 0.000 0.300 54 R C 0.391 176.587 176.300 -0.173 0.000 1.069 54 R CA -0.531 55.457 56.100 -0.188 0.000 0.984 54 R CB 0.330 30.589 30.300 -0.069 0.000 1.003 54 R HN 0.751 nan 8.270 nan 0.000 0.459 55 A N 2.914 125.682 122.820 -0.086 0.000 2.429 55 A HA 0.131 4.449 4.320 -0.003 0.000 0.242 55 A C 0.070 177.683 177.584 0.048 0.000 1.088 55 A CA 0.082 52.172 52.037 0.088 0.000 0.784 55 A CB 0.076 19.145 19.000 0.116 0.000 1.038 55 A HN 0.874 nan 8.150 nan 0.000 0.501 56 T N -1.143 113.458 114.554 0.079 0.000 2.930 56 T HA 0.454 4.803 4.350 -0.003 0.000 0.306 56 T C 1.104 175.820 174.700 0.028 0.000 1.045 56 T CA 0.421 62.550 62.100 0.047 0.000 1.134 56 T CB 0.759 69.657 68.868 0.050 0.000 0.961 56 T HN 2.442 nan 8.240 nan 0.000 0.545 57 G N 1.309 110.121 108.800 0.021 0.000 2.147 57 G HA2 -0.165 3.794 3.960 -0.003 0.000 0.244 57 G HA3 -0.165 3.794 3.960 -0.003 0.000 0.244 57 G C -0.063 174.840 174.900 0.005 0.000 1.005 57 G CA -0.087 45.023 45.100 0.016 0.000 0.713 57 G HN 1.130 nan 8.290 nan 0.000 0.515 58 V N 1.093 121.008 119.914 0.002 0.000 2.384 58 V HA 0.453 4.571 4.120 -0.003 0.000 0.287 58 V C -1.643 174.489 176.094 0.064 0.000 1.020 58 V CA -1.797 60.491 62.300 -0.020 0.000 0.850 58 V CB 1.861 33.638 31.823 -0.077 0.000 0.987 58 V HN 0.110 nan 8.190 nan 0.000 0.436 59 P HA 0.046 nan 4.420 nan 0.000 0.264 59 P C 0.618 178.044 177.300 0.210 0.000 1.183 59 P CA 0.103 63.323 63.100 0.200 0.000 0.763 59 P CB 0.718 32.591 31.700 0.288 0.000 0.807 60 A N 4.255 127.134 122.820 0.100 0.000 2.248 60 A HA -0.172 4.147 4.320 -0.003 0.000 0.210 60 A C 1.734 179.330 177.584 0.021 0.000 1.174 60 A CA 0.896 52.966 52.037 0.056 0.000 0.750 60 A CB -0.864 18.148 19.000 0.020 0.000 0.780 60 A HN 0.661 nan 8.150 nan 0.000 0.478 61 R N -1.996 118.501 120.500 -0.005 0.000 2.323 61 R HA 0.166 4.505 4.340 -0.003 0.000 0.198 61 R C -0.771 175.335 176.300 -0.323 0.000 0.988 61 R CA 0.125 56.117 56.100 -0.180 0.000 1.041 61 R CB -0.329 29.813 30.300 -0.263 0.000 0.926 61 R HN 0.314 nan 8.270 nan 0.000 0.476 62 F N 1.043 120.947 119.950 -0.076 0.000 2.411 62 F HA 0.420 4.946 4.527 -0.002 0.000 0.352 62 F C -0.069 175.665 175.800 -0.111 0.000 1.123 62 F CA -0.499 57.440 58.000 -0.102 0.000 1.044 62 F CB 2.086 41.051 39.000 -0.059 0.000 1.135 62 F HN -0.107 nan 8.300 nan 0.000 0.461 63 S N 1.258 116.955 115.700 -0.006 0.000 2.549 63 S HA 0.829 5.298 4.470 -0.003 0.000 0.280 63 S C -0.359 174.182 174.600 -0.100 0.000 1.109 63 S CA -0.985 57.190 58.200 -0.042 0.000 0.905 63 S CB 2.060 65.222 63.200 -0.062 0.000 1.081 63 S HN 0.841 nan 8.310 nan 0.000 0.477 64 G N 1.073 109.845 108.800 -0.046 0.000 2.542 64 G HA2 0.684 4.642 3.960 -0.003 0.000 0.311 64 G HA3 0.684 4.642 3.960 -0.003 0.000 0.311 64 G C -0.812 174.138 174.900 0.085 0.000 1.298 64 G CA -0.653 44.443 45.100 -0.006 0.000 0.973 64 G HN 0.853 nan 8.290 nan 0.000 0.487 65 S N -0.134 115.654 115.700 0.147 0.000 2.618 65 S HA 0.966 5.434 4.470 -0.003 0.000 0.277 65 S C -0.045 174.686 174.600 0.219 0.000 1.138 65 S CA -0.142 58.141 58.200 0.138 0.000 0.844 65 S CB 1.873 65.104 63.200 0.052 0.000 1.127 65 S HN 2.595 nan 8.310 nan 0.000 0.474 66 G N 0.177 109.047 108.800 0.116 0.000 2.515 66 G HA2 0.447 4.405 3.960 -0.003 0.000 0.686 66 G HA3 0.447 4.405 3.960 -0.003 0.000 0.686 66 G C -0.552 174.303 174.900 -0.076 0.000 1.274 66 G CA -0.081 44.989 45.100 -0.049 0.000 0.874 66 G HN 2.266 nan 8.290 nan 0.000 0.631 67 S N -0.945 114.507 115.700 -0.413 0.000 2.672 67 S HA 1.009 5.477 4.470 -0.003 0.000 0.271 67 S C 1.225 175.574 174.600 -0.418 0.000 1.171 67 S CA 0.634 58.708 58.200 -0.210 0.000 0.817 67 S CB 1.231 64.409 63.200 -0.036 0.000 1.150 67 S HN 3.041 nan 8.310 nan 0.000 0.478 68 G N 1.443 110.173 108.800 -0.117 0.000 2.602 68 G HA2 0.034 3.993 3.960 -0.003 0.000 0.310 68 G HA3 0.034 3.993 3.960 -0.003 0.000 0.310 68 G C 0.707 175.551 174.900 -0.093 0.000 1.183 68 G CA 0.978 46.023 45.100 -0.092 0.000 0.979 68 G HN 2.142 nan 8.290 nan 0.000 0.545 69 A N 0.225 122.940 122.820 -0.175 0.000 2.564 69 A HA 0.632 4.950 4.320 -0.003 0.000 0.279 69 A C 0.392 177.866 177.584 -0.183 0.000 1.232 69 A CA 0.911 52.914 52.037 -0.057 0.000 0.950 69 A CB 0.300 19.302 19.000 0.004 0.000 1.138 69 A HN 0.504 nan 8.150 nan 0.000 0.526 70 E N -0.519 119.333 120.200 -0.580 0.000 2.241 70 E HA 0.593 4.942 4.350 -0.003 0.000 0.263 70 E C -1.837 174.319 176.600 -0.740 0.000 0.882 70 E CA -0.313 55.843 56.400 -0.406 0.000 0.769 70 E CB 1.766 31.336 29.700 -0.217 0.000 1.185 70 E HN 0.335 nan 8.360 nan 0.000 0.415 71 F N 0.309 120.339 119.950 0.133 0.000 2.599 71 F HA 0.512 5.038 4.527 -0.002 0.000 0.311 71 F C 0.141 176.151 175.800 0.350 0.000 1.076 71 F CA -0.652 57.490 58.000 0.236 0.000 0.937 71 F CB 2.474 41.625 39.000 0.253 0.000 1.282 71 F HN 0.113 nan 8.300 nan 0.000 0.460 72 T N 3.494 118.329 114.554 0.467 0.000 2.900 72 T HA 0.492 4.841 4.350 -0.003 0.000 0.295 72 T C -1.598 173.027 174.700 -0.124 0.000 1.044 72 T CA -0.622 61.590 62.100 0.188 0.000 0.995 72 T CB 1.905 70.804 68.868 0.052 0.000 1.072 72 T HN 0.533 nan 8.240 nan 0.000 0.473 73 L N 4.246 125.125 121.223 -0.572 0.000 2.388 73 L HA 0.498 4.837 4.340 -0.003 0.000 0.267 73 L C -0.131 176.426 176.870 -0.522 0.000 0.995 73 L CA -0.496 53.797 54.840 -0.912 0.000 0.864 73 L CB 0.756 41.702 42.059 -1.855 0.000 1.216 73 L HN 0.923 nan 8.230 nan 0.000 0.430 74 T N 2.302 116.652 114.554 -0.339 0.000 2.837 74 T HA 0.602 4.951 4.350 -0.003 0.000 0.285 74 T C -0.012 174.505 174.700 -0.304 0.000 0.984 74 T CA -0.539 61.397 62.100 -0.272 0.000 1.049 74 T CB 1.576 70.334 68.868 -0.183 0.000 0.947 74 T HN 0.472 nan 8.240 nan 0.000 0.472 75 I N 4.002 124.358 120.570 -0.356 0.000 2.555 75 I HA 0.145 4.314 4.170 -0.003 0.000 0.275 75 I C 1.771 177.671 176.117 -0.362 0.000 1.082 75 I CA -0.768 60.241 61.300 -0.485 0.000 1.167 75 I CB 0.905 38.531 38.000 -0.623 0.000 1.312 75 I HN 0.998 nan 8.210 nan 0.000 0.493 76 S N 3.430 118.961 115.700 -0.281 0.000 2.427 76 S HA -0.258 4.211 4.470 -0.003 0.000 0.261 76 S C 1.050 175.538 174.600 -0.187 0.000 1.091 76 S CA 1.785 59.868 58.200 -0.194 0.000 1.251 76 S CB -0.273 62.834 63.200 -0.156 0.000 1.160 76 S HN 0.609 nan 8.310 nan 0.000 0.436 77 S N -0.378 115.195 115.700 -0.212 0.000 2.600 77 S HA 0.727 5.196 4.470 -0.003 0.000 0.300 77 S C -1.068 173.393 174.600 -0.231 0.000 1.087 77 S CA -1.056 57.042 58.200 -0.171 0.000 0.965 77 S CB 1.238 64.367 63.200 -0.119 0.000 1.089 77 S HN 0.462 nan 8.310 nan 0.000 0.496 78 L N 3.231 124.343 121.223 -0.186 0.000 2.346 78 L HA 0.605 4.943 4.340 -0.003 0.000 0.276 78 L C -0.433 176.374 176.870 -0.105 0.000 1.006 78 L CA -0.692 54.000 54.840 -0.247 0.000 0.817 78 L CB 1.935 43.778 42.059 -0.361 0.000 1.272 78 L HN 0.619 nan 8.230 nan 0.000 0.421 79 Q N 0.814 120.561 119.800 -0.089 0.000 2.359 79 Q HA 0.393 4.732 4.340 -0.003 0.000 0.275 79 Q C 0.707 176.805 176.000 0.162 0.000 1.082 79 Q CA -0.614 55.219 55.803 0.050 0.000 0.849 79 Q CB 2.001 30.760 28.738 0.036 0.000 1.377 79 Q HN 0.603 nan 8.270 nan 0.000 0.452 80 S N 1.194 117.033 115.700 0.233 0.000 2.407 80 S HA -0.193 4.275 4.470 -0.003 0.000 0.235 80 S C 1.170 175.942 174.600 0.287 0.000 1.036 80 S CA 1.790 60.181 58.200 0.319 0.000 1.013 80 S CB 0.021 63.314 63.200 0.155 0.000 0.820 80 S HN 0.637 nan 8.310 nan 0.000 0.476 81 E N 0.881 121.189 120.200 0.180 0.000 2.511 81 E HA -0.072 4.276 4.350 -0.003 0.000 0.196 81 E C -0.069 176.641 176.600 0.185 0.000 1.066 81 E CA 0.562 57.059 56.400 0.161 0.000 0.871 81 E CB -0.122 29.654 29.700 0.127 0.000 0.863 81 E HN 0.436 nan 8.360 nan 0.000 0.520 82 D N 0.277 120.760 120.400 0.138 0.000 2.392 82 D HA 0.073 4.711 4.640 -0.003 0.000 0.206 82 D C -0.248 176.103 176.300 0.085 0.000 1.046 82 D CA -0.000 54.074 54.000 0.123 0.000 0.865 82 D CB -0.109 40.617 40.800 -0.123 0.000 0.969 82 D HN 0.126 nan 8.370 nan 0.000 0.509 83 F N 1.543 121.605 119.950 0.188 0.000 2.462 83 F HA 0.439 4.964 4.527 -0.003 0.000 0.360 83 F C 0.932 176.836 175.800 0.173 0.000 1.134 83 F CA -0.219 57.889 58.000 0.180 0.000 1.148 83 F CB 0.567 39.630 39.000 0.105 0.000 1.147 83 F HN -0.131 nan 8.300 nan 0.000 0.550 84 A N 2.001 125.032 122.820 0.351 0.000 2.809 84 A HA 0.762 5.080 4.320 -0.003 0.000 0.310 84 A C -1.592 176.089 177.584 0.162 0.000 1.138 84 A CA -0.728 51.412 52.037 0.172 0.000 0.610 84 A CB 0.494 19.497 19.000 0.006 0.000 1.432 84 A HN 0.177 nan 8.150 nan 0.000 0.597 85 V N 0.271 120.183 119.914 -0.004 0.000 2.532 85 V HA 0.571 4.689 4.120 -0.003 0.000 0.295 85 V C -1.243 174.733 176.094 -0.198 0.000 1.041 85 V CA -0.135 62.156 62.300 -0.016 0.000 0.926 85 V CB 1.018 32.812 31.823 -0.049 0.000 0.992 85 V HN 0.650 nan 8.190 nan 0.000 0.457 86 Y N 3.033 123.300 120.300 -0.055 0.000 2.409 86 Y HA 0.677 5.225 4.550 -0.002 0.000 0.343 86 Y C -0.676 175.241 175.900 0.028 0.000 0.973 86 Y CA -0.590 57.585 58.100 0.125 0.000 1.064 86 Y CB 1.942 40.533 38.460 0.219 0.000 1.207 86 Y HN 0.526 nan 8.280 nan 0.000 0.452 87 Y N 1.421 122.017 120.300 0.494 0.000 2.499 87 Y HA 0.597 5.145 4.550 -0.002 0.000 0.347 87 Y C -0.054 176.065 175.900 0.366 0.000 0.987 87 Y CA -1.337 57.004 58.100 0.401 0.000 1.044 87 Y CB 1.585 40.248 38.460 0.338 0.000 1.245 87 Y HN 0.737 nan 8.280 nan 0.000 0.461 88 c N 1.185 119.917 118.600 0.220 0.000 2.470 88 c HA 0.837 5.406 4.570 -0.003 0.000 0.341 88 c C -0.771 173.302 174.090 -0.029 0.000 1.190 88 c CA -0.690 55.462 56.329 -0.295 0.000 1.904 88 c CB 1.473 43.427 42.510 -0.926 0.000 2.354 88 c HN 0.884 nan 8.230 nan 0.000 0.509 89 Q N 1.667 121.362 119.800 -0.176 0.000 2.289 89 Q HA 0.330 4.668 4.340 -0.003 0.000 0.270 89 Q C -1.683 174.150 176.000 -0.277 0.000 1.038 89 Q CA -0.073 55.551 55.803 -0.298 0.000 0.812 89 Q CB 2.153 30.624 28.738 -0.444 0.000 1.300 89 Q HN 0.940 nan 8.270 nan 0.000 0.427 90 Q N 3.675 123.303 119.800 -0.287 0.000 2.256 90 Q HA 0.204 4.543 4.340 -0.003 0.000 0.257 90 Q C -1.562 174.275 176.000 -0.273 0.000 0.936 90 Q CA -0.239 55.381 55.803 -0.305 0.000 0.903 90 Q CB 0.755 29.374 28.738 -0.199 0.000 1.263 90 Q HN 0.788 nan 8.270 nan 0.000 0.440 91 Y N 2.316 122.336 120.300 -0.467 0.000 2.720 91 Y HA 0.396 4.945 4.550 -0.002 0.000 0.264 91 Y C 0.110 175.750 175.900 -0.433 0.000 0.989 91 Y CA -0.671 56.810 58.100 -1.031 0.000 1.100 91 Y CB -0.266 37.410 38.460 -1.308 0.000 1.196 91 Y HN 0.629 nan 8.280 nan 0.000 0.631 92 N N 1.459 120.045 118.700 -0.189 0.000 2.432 92 N HA -0.076 4.662 4.740 -0.003 0.000 0.174 92 N C -0.302 175.320 175.510 0.187 0.000 1.037 92 N CA 0.474 53.502 53.050 -0.038 0.000 0.892 92 N CB 0.207 38.630 38.487 -0.108 0.000 1.049 92 N HN 0.633 nan 8.380 nan 0.000 0.442 93 N N 0.163 119.022 118.700 0.264 0.000 2.444 93 N HA -0.044 4.694 4.740 -0.003 0.000 0.255 93 N C -0.753 175.005 175.510 0.413 0.000 1.255 93 N CA -0.041 53.168 53.050 0.264 0.000 0.933 93 N CB 0.154 38.739 38.487 0.164 0.000 1.143 93 N HN 0.215 nan 8.380 nan 0.000 0.453 94 W N 1.400 122.746 121.300 0.077 0.000 2.055 94 W HA 0.253 4.911 4.660 -0.003 0.000 0.291 94 W C -1.118 175.410 176.519 0.016 0.000 1.037 94 W CA -0.460 56.913 57.345 0.046 0.000 1.061 94 W CB -0.006 29.496 29.460 0.070 0.000 0.994 94 W HN 0.857 nan 8.180 nan 0.000 0.273 95 R N 3.117 123.374 120.500 -0.404 0.000 2.440 95 R HA -0.126 4.212 4.340 -0.003 0.000 0.279 95 R C -1.153 175.146 176.300 -0.003 0.000 1.020 95 R CA -0.210 55.773 56.100 -0.195 0.000 0.607 95 R CB -2.076 28.165 30.300 -0.099 0.000 1.641 95 R HN 0.114 nan 8.270 nan 0.000 0.358 96 Y N 1.228 121.514 120.300 -0.022 0.000 2.550 96 Y HA 0.275 4.824 4.550 -0.003 0.000 0.343 96 Y C 1.678 177.530 175.900 -0.079 0.000 1.245 96 Y CA 0.096 58.168 58.100 -0.047 0.000 1.462 96 Y CB 0.416 38.847 38.460 -0.048 0.000 1.340 96 Y HN 0.314 nan 8.280 nan 0.000 0.604 97 T N -0.836 113.738 114.554 0.034 0.000 2.883 97 T HA 0.751 5.099 4.350 -0.003 0.000 0.301 97 T C -1.088 173.534 174.700 -0.130 0.000 1.158 97 T CA -0.996 61.111 62.100 0.012 0.000 1.007 97 T CB 1.394 70.300 68.868 0.063 0.000 1.186 97 T HN 0.218 nan 8.240 nan 0.000 0.499 98 F N 0.154 120.124 119.950 0.034 0.000 2.483 98 F HA 0.718 5.243 4.527 -0.003 0.000 0.329 98 F C 1.321 177.166 175.800 0.076 0.000 1.064 98 F CA -0.451 57.573 58.000 0.039 0.000 0.986 98 F CB 1.564 40.558 39.000 -0.010 0.000 1.218 98 F HN 1.014 nan 8.300 nan 0.000 0.484 99 G N 0.200 109.196 108.800 0.328 0.000 2.616 99 G HA2 0.254 4.212 3.960 -0.003 0.000 0.268 99 G HA3 0.254 4.212 3.960 -0.003 0.000 0.268 99 G C 0.292 175.390 174.900 0.329 0.000 1.213 99 G CA -0.463 44.780 45.100 0.238 0.000 0.926 99 G HN 0.635 nan 8.290 nan 0.000 0.523 100 Q N -0.259 119.682 119.800 0.234 0.000 2.451 100 Q HA 0.261 4.599 4.340 -0.003 0.000 0.206 100 Q C 0.829 176.945 176.000 0.193 0.000 0.947 100 Q CA 0.878 56.819 55.803 0.229 0.000 0.937 100 Q CB -0.207 28.617 28.738 0.144 0.000 1.025 100 Q HN 1.764 nan 8.270 nan 0.000 0.511 101 G N 0.106 108.961 108.800 0.091 0.000 2.699 101 G HA2 -0.138 3.820 3.960 -0.003 0.000 0.686 101 G HA3 -0.138 3.820 3.960 -0.003 0.000 0.686 101 G C -1.003 173.853 174.900 -0.073 0.000 1.301 101 G CA -0.281 44.661 45.100 -0.263 0.000 0.816 101 G HN 0.208 nan 8.290 nan 0.000 0.595 102 T N 1.557 116.082 114.554 -0.047 0.000 2.937 102 T HA 0.533 4.882 4.350 -0.003 0.000 0.297 102 T C 0.044 174.808 174.700 0.106 0.000 0.991 102 T CA -0.691 61.453 62.100 0.074 0.000 0.990 102 T CB 1.486 70.440 68.868 0.143 0.000 0.991 102 T HN 0.637 nan 8.240 nan 0.000 0.440 103 R N 3.820 124.381 120.500 0.101 0.000 2.210 103 R HA 0.313 4.651 4.340 -0.003 0.000 0.338 103 R C -0.730 175.689 176.300 0.198 0.000 1.062 103 R CA -0.540 55.648 56.100 0.147 0.000 0.902 103 R CB 0.069 30.440 30.300 0.119 0.000 1.050 103 R HN 0.625 nan 8.270 nan 0.000 0.461 104 L N 4.671 126.058 121.223 0.273 0.000 2.283 104 L HA 0.244 4.582 4.340 -0.003 0.000 0.287 104 L C 0.376 177.505 176.870 0.432 0.000 1.073 104 L CA 0.051 55.059 54.840 0.279 0.000 0.822 104 L CB 0.537 42.729 42.059 0.222 0.000 1.186 104 L HN 0.591 nan 8.230 nan 0.000 0.436 105 E N 5.148 125.595 120.200 0.411 0.000 2.222 105 E HA 0.387 4.735 4.350 -0.003 0.000 0.267 105 E C -0.850 175.941 176.600 0.318 0.000 0.963 105 E CA -0.886 55.743 56.400 0.383 0.000 0.837 105 E CB 1.788 31.688 29.700 0.333 0.000 1.183 105 E HN 0.549 nan 8.360 nan 0.000 0.403 106 I N 2.847 123.300 120.570 -0.195 0.000 2.416 106 I HA 0.134 4.302 4.170 -0.003 0.000 0.288 106 I C 0.507 176.532 176.117 -0.154 0.000 1.051 106 I CA -0.097 60.875 61.300 -0.547 0.000 1.375 106 I CB 0.697 38.158 38.000 -0.898 0.000 1.407 106 I HN 0.315 nan 8.210 nan 0.000 0.516 107 K N 7.830 128.206 120.400 -0.039 0.000 2.258 107 K HA 0.385 4.703 4.320 -0.003 0.000 0.284 107 K C -0.215 176.258 176.600 -0.212 0.000 1.051 107 K CA -0.528 55.756 56.287 -0.005 0.000 0.923 107 K CB 0.774 33.336 32.500 0.103 0.000 1.046 107 K HN 0.685 nan 8.250 nan 0.000 0.474 108 R N 0.858 121.072 120.500 -0.478 0.000 3.045 108 R HA 0.431 4.770 4.340 -0.003 0.000 0.245 108 R C -0.835 175.339 176.300 -0.210 0.000 1.333 108 R CA -0.870 54.983 56.100 -0.411 0.000 1.036 108 R CB 0.488 30.428 30.300 -0.599 0.000 1.340 108 R HN 0.543 nan 8.270 nan 0.000 0.488 109 T N -0.834 113.656 114.554 -0.107 0.000 2.904 109 T HA 0.314 4.662 4.350 -0.003 0.000 0.290 109 T C 0.609 175.390 174.700 0.136 0.000 1.018 109 T CA -0.818 61.300 62.100 0.030 0.000 1.075 109 T CB 1.212 70.091 68.868 0.019 0.000 0.986 109 T HN 0.314 nan 8.240 nan 0.000 0.523 110 V N 1.578 121.613 119.914 0.202 0.000 2.814 110 V HA 0.399 4.518 4.120 -0.003 0.000 0.307 110 V C 0.733 176.978 176.094 0.251 0.000 1.089 110 V CA 0.258 62.729 62.300 0.285 0.000 1.212 110 V CB -0.135 31.802 31.823 0.189 0.000 0.912 110 V HN 1.248 nan 8.190 nan 0.000 0.497 111 A N 4.520 127.547 122.820 0.344 0.000 2.385 111 A HA 0.798 5.116 4.320 -0.003 0.000 0.290 111 A C -0.014 177.717 177.584 0.246 0.000 1.094 111 A CA -0.151 52.032 52.037 0.243 0.000 0.729 111 A CB 1.128 20.248 19.000 0.200 0.000 1.194 111 A HN 1.378 nan 8.150 nan 0.000 0.442 112 A N 4.387 127.307 122.820 0.167 0.000 2.462 112 A HA 0.643 4.961 4.320 -0.003 0.000 0.243 112 A C -2.226 175.367 177.584 0.016 0.000 1.076 112 A CA -1.001 51.091 52.037 0.092 0.000 0.773 112 A CB -0.285 18.762 19.000 0.077 0.000 1.010 112 A HN 0.583 nan 8.150 nan 0.000 0.493 113 P HA 0.228 nan 4.420 nan 0.000 0.285 113 P C -0.603 176.661 177.300 -0.061 0.000 1.259 113 P CA -0.238 62.831 63.100 -0.052 0.000 0.794 113 P CB 1.243 32.706 31.700 -0.396 0.000 0.940 114 S N 1.653 117.366 115.700 0.021 0.000 2.523 114 S HA 0.290 4.759 4.470 -0.003 0.000 0.275 114 S C 0.340 174.806 174.600 -0.224 0.000 1.281 114 S CA -0.455 57.688 58.200 -0.096 0.000 1.050 114 S CB 0.335 63.595 63.200 0.100 0.000 0.937 114 S HN 0.227 nan 8.310 nan 0.000 0.492 115 V N 4.496 124.106 119.914 -0.507 0.000 2.513 115 V HA 0.653 4.771 4.120 -0.003 0.000 0.299 115 V C -0.782 174.825 176.094 -0.812 0.000 1.035 115 V CA -0.623 61.413 62.300 -0.441 0.000 0.889 115 V CB 0.878 32.523 31.823 -0.297 0.000 0.988 115 V HN 0.766 nan 8.190 nan 0.000 0.440 116 F N 3.564 123.442 119.950 -0.121 0.000 2.599 116 F HA 0.699 5.225 4.527 -0.002 0.000 0.311 116 F C -0.364 175.217 175.800 -0.366 0.000 1.076 116 F CA -0.694 57.142 58.000 -0.273 0.000 0.937 116 F CB 2.069 40.869 39.000 -0.333 0.000 1.282 116 F HN 0.344 nan 8.300 nan 0.000 0.460 117 I N 1.973 122.350 120.570 -0.323 0.000 2.582 117 I HA 0.594 4.762 4.170 -0.003 0.000 0.292 117 I C -1.894 173.953 176.117 -0.451 0.000 1.066 117 I CA -0.654 60.524 61.300 -0.203 0.000 1.053 117 I CB 1.434 39.468 38.000 0.057 0.000 1.241 117 I HN 0.460 nan 8.210 nan 0.000 0.421 118 F N 8.116 128.132 119.950 0.110 0.000 2.477 118 F HA 0.576 5.102 4.527 -0.002 0.000 0.335 118 F C -2.226 173.490 175.800 -0.140 0.000 1.130 118 F CA -2.132 55.848 58.000 -0.033 0.000 0.948 118 F CB 1.476 40.472 39.000 -0.006 0.000 1.154 118 F HN 0.240 nan 8.300 nan 0.000 0.439 119 P HA 0.233 nan 4.420 nan 0.000 0.278 119 P C -2.692 174.482 177.300 -0.210 0.000 1.258 119 P CA -1.730 61.085 63.100 -0.476 0.000 0.811 119 P CB 0.576 31.673 31.700 -1.004 0.000 1.063 120 P HA 0.002 nan 4.420 nan 0.000 0.268 120 P C 0.254 177.465 177.300 -0.148 0.000 1.205 120 P CA 0.259 63.213 63.100 -0.243 0.000 0.771 120 P CB 0.261 31.689 31.700 -0.455 0.000 0.858 121 S N 1.393 117.029 115.700 -0.107 0.000 2.600 121 S HA 0.082 4.550 4.470 -0.003 0.000 0.265 121 S C 0.908 175.480 174.600 -0.046 0.000 1.325 121 S CA -0.416 57.745 58.200 -0.065 0.000 1.002 121 S CB 0.488 63.652 63.200 -0.060 0.000 0.921 121 S HN 0.400 nan 8.310 nan 0.000 0.554 122 D N 1.120 121.509 120.400 -0.018 0.000 2.183 122 D HA -0.053 4.585 4.640 -0.003 0.000 0.203 122 D C 1.665 177.960 176.300 -0.008 0.000 0.969 122 D CA 1.195 55.196 54.000 0.001 0.000 0.842 122 D CB -0.154 40.654 40.800 0.013 0.000 0.957 122 D HN 0.682 nan 8.370 nan 0.000 0.484 123 E N 1.069 121.257 120.200 -0.019 0.000 2.007 123 E HA -0.202 4.146 4.350 -0.003 0.000 0.194 123 E C 2.019 178.603 176.600 -0.028 0.000 0.999 123 E CA 0.939 57.327 56.400 -0.021 0.000 0.811 123 E CB -0.352 29.332 29.700 -0.027 0.000 0.762 123 E HN 0.279 nan 8.360 nan 0.000 0.450 124 Q N 0.201 119.975 119.800 -0.043 0.000 2.181 124 Q HA -0.206 4.132 4.340 -0.003 0.000 0.205 124 Q C 1.988 177.958 176.000 -0.050 0.000 0.980 124 Q CA 0.951 56.722 55.803 -0.053 0.000 0.862 124 Q CB -0.088 28.603 28.738 -0.077 0.000 0.905 124 Q HN 0.205 nan 8.270 nan 0.000 0.429 125 L N 1.210 122.407 121.223 -0.045 0.000 2.046 125 L HA -0.175 4.163 4.340 -0.003 0.000 0.208 125 L C 2.033 178.905 176.870 0.002 0.000 1.077 125 L CA 1.851 56.679 54.840 -0.020 0.000 0.747 125 L CB -0.484 41.584 42.059 0.016 0.000 0.896 125 L HN 0.144 nan 8.230 nan 0.000 0.432 126 K N -1.024 119.376 120.400 0.001 0.000 2.020 126 K HA -0.199 4.119 4.320 -0.003 0.000 0.212 126 K C 2.047 178.648 176.600 0.001 0.000 1.050 126 K CA 1.850 58.139 56.287 0.005 0.000 0.929 126 K CB -0.397 32.103 32.500 0.000 0.000 0.714 126 K HN 0.295 nan 8.250 nan 0.000 0.443 127 S N -0.579 115.116 115.700 -0.009 0.000 2.414 127 S HA -0.215 4.254 4.470 -0.003 0.000 0.238 127 S C 1.603 176.200 174.600 -0.006 0.000 1.055 127 S CA 1.799 59.992 58.200 -0.011 0.000 1.174 127 S CB -0.463 62.724 63.200 -0.021 0.000 1.087 127 S HN 0.691 nan 8.310 nan 0.000 0.428 128 G N 0.103 108.899 108.800 -0.007 0.000 3.216 128 G HA2 0.144 4.103 3.960 -0.003 0.000 0.221 128 G HA3 0.144 4.103 3.960 -0.003 0.000 0.221 128 G C -0.115 174.783 174.900 -0.004 0.000 0.949 128 G CA 0.002 45.103 45.100 0.002 0.000 0.952 128 G HN 0.897 nan 8.290 nan 0.000 0.657 129 T N -2.118 112.421 114.554 -0.025 0.000 2.894 129 T HA 0.854 5.202 4.350 -0.003 0.000 0.309 129 T C -0.607 174.028 174.700 -0.109 0.000 1.208 129 T CA -0.082 61.988 62.100 -0.049 0.000 1.016 129 T CB 2.349 71.187 68.868 -0.050 0.000 1.192 129 T HN 1.630 nan 8.240 nan 0.000 0.491 130 A N 1.431 124.149 122.820 -0.170 0.000 2.335 130 A HA 0.748 5.066 4.320 -0.003 0.000 0.304 130 A C -0.236 177.159 177.584 -0.314 0.000 1.118 130 A CA -0.809 51.011 52.037 -0.362 0.000 0.757 130 A CB 1.211 19.768 19.000 -0.738 0.000 1.188 130 A HN 0.785 nan 8.150 nan 0.000 0.460 131 S N 1.446 116.983 115.700 -0.271 0.000 2.498 131 S HA 0.506 4.974 4.470 -0.003 0.000 0.324 131 S C -0.229 174.259 174.600 -0.187 0.000 1.071 131 S CA -0.465 57.615 58.200 -0.201 0.000 1.113 131 S CB 1.142 64.266 63.200 -0.126 0.000 0.976 131 S HN 0.579 nan 8.310 nan 0.000 0.462 132 V N 3.967 123.758 119.914 -0.205 0.000 2.472 132 V HA 0.545 4.663 4.120 -0.003 0.000 0.290 132 V C -0.128 176.040 176.094 0.124 0.000 1.037 132 V CA -0.596 61.674 62.300 -0.050 0.000 0.908 132 V CB 1.600 33.374 31.823 -0.083 0.000 0.985 132 V HN 0.619 nan 8.190 nan 0.000 0.454 133 V N 3.633 123.766 119.914 0.365 0.000 2.588 133 V HA 0.408 4.527 4.120 -0.003 0.000 0.304 133 V C -0.385 176.061 176.094 0.587 0.000 1.042 133 V CA -0.510 62.078 62.300 0.481 0.000 0.877 133 V CB 1.946 33.973 31.823 0.340 0.000 0.996 133 V HN 1.033 nan 8.190 nan 0.000 0.425 134 c N 6.697 125.612 118.600 0.526 0.000 2.382 134 c HA 0.737 5.306 4.570 -0.003 0.000 0.327 134 c C -0.468 173.768 174.090 0.243 0.000 1.250 134 c CA -0.513 55.950 56.329 0.222 0.000 1.707 134 c CB 0.253 42.673 42.510 -0.149 0.000 2.272 134 c HN 0.927 nan 8.230 nan 0.000 0.506 135 L N 5.795 127.164 121.223 0.244 0.000 2.346 135 L HA 0.687 5.025 4.340 -0.003 0.000 0.276 135 L C -1.548 175.460 176.870 0.229 0.000 1.006 135 L CA -0.683 54.341 54.840 0.307 0.000 0.817 135 L CB 1.686 44.037 42.059 0.486 0.000 1.272 135 L HN 0.596 nan 8.230 nan 0.000 0.421 136 L N 4.613 125.970 121.223 0.224 0.000 2.324 136 L HA 0.419 4.758 4.340 -0.003 0.000 0.274 136 L C -0.328 176.780 176.870 0.397 0.000 1.012 136 L CA -0.129 54.810 54.840 0.165 0.000 0.859 136 L CB 1.055 43.086 42.059 -0.048 0.000 1.224 136 L HN 0.493 nan 8.230 nan 0.000 0.429 137 N N 1.878 120.795 118.700 0.361 0.000 2.498 137 N HA 0.299 5.037 4.740 -0.003 0.000 0.287 137 N C -0.486 175.210 175.510 0.310 0.000 1.097 137 N CA -0.298 52.955 53.050 0.338 0.000 0.973 137 N CB 0.591 39.289 38.487 0.352 0.000 1.153 137 N HN 0.407 nan 8.380 nan 0.000 0.472 138 N N 1.351 120.158 118.700 0.178 0.000 2.688 138 N HA -0.230 4.508 4.740 -0.003 0.000 0.305 138 N C -1.469 174.123 175.510 0.137 0.000 1.206 138 N CA 1.082 54.167 53.050 0.059 0.000 0.738 138 N CB -1.085 37.432 38.487 0.050 0.000 0.999 138 N HN 0.448 nan 8.380 nan 0.000 0.559 139 F N -0.557 119.429 119.950 0.060 0.000 2.650 139 F HA 0.861 5.387 4.527 -0.003 0.000 0.320 139 F C -0.780 175.154 175.800 0.224 0.000 1.091 139 F CA -1.426 56.574 58.000 -0.001 0.000 0.962 139 F CB 1.543 40.363 39.000 -0.300 0.000 1.363 139 F HN 0.135 nan 8.300 nan 0.000 0.482 140 Y N 0.502 121.015 120.300 0.356 0.000 2.521 140 Y HA 0.491 5.039 4.550 -0.003 0.000 0.326 140 Y C -3.122 173.089 175.900 0.519 0.000 1.176 140 Y CA -2.096 56.248 58.100 0.408 0.000 1.079 140 Y CB 2.146 40.733 38.460 0.212 0.000 1.341 140 Y HN 0.436 nan 8.280 nan 0.000 0.456 141 P HA 0.147 nan 4.420 nan 0.000 0.272 141 P C 0.160 177.380 177.300 -0.133 0.000 1.248 141 P CA 0.107 62.751 63.100 -0.760 0.000 0.799 141 P CB 0.592 32.012 31.700 -0.466 0.000 0.997 142 R N 0.007 120.262 120.500 -0.408 0.000 2.280 142 R HA -0.060 4.279 4.340 -0.003 0.000 0.207 142 R C -0.125 176.164 176.300 -0.017 0.000 1.043 142 R CA 0.895 56.731 56.100 -0.439 0.000 1.006 142 R CB -0.097 29.529 30.300 -1.124 0.000 0.885 142 R HN 0.435 nan 8.270 nan 0.000 0.467 143 E N 0.321 120.514 120.200 -0.012 0.000 2.259 143 E HA 0.393 4.741 4.350 -0.003 0.000 0.281 143 E C -1.095 175.573 176.600 0.113 0.000 1.037 143 E CA 0.133 56.544 56.400 0.018 0.000 0.854 143 E CB 1.764 31.432 29.700 -0.054 0.000 1.051 143 E HN 0.363 nan 8.360 nan 0.000 0.409 144 A N 3.314 126.170 122.820 0.059 0.000 2.594 144 A HA 0.656 4.975 4.320 -0.003 0.000 0.295 144 A C -1.231 176.326 177.584 -0.046 0.000 1.071 144 A CA -0.847 51.182 52.037 -0.013 0.000 0.685 144 A CB 1.482 20.347 19.000 -0.225 0.000 1.285 144 A HN 0.435 nan 8.150 nan 0.000 0.405 145 K N 1.195 121.553 120.400 -0.070 0.000 2.376 145 K HA 0.676 4.995 4.320 -0.003 0.000 0.257 145 K C -1.777 174.767 176.600 -0.093 0.000 0.939 145 K CA -0.391 55.859 56.287 -0.061 0.000 0.809 145 K CB 1.713 34.182 32.500 -0.052 0.000 1.121 145 K HN 0.493 nan 8.250 nan 0.000 0.425 146 V N 4.414 124.277 119.914 -0.084 0.000 2.531 146 V HA 0.349 4.468 4.120 -0.003 0.000 0.301 146 V C -0.807 175.217 176.094 -0.117 0.000 1.034 146 V CA -0.822 61.393 62.300 -0.142 0.000 0.865 146 V CB 1.649 33.383 31.823 -0.148 0.000 0.995 146 V HN 0.810 nan 8.190 nan 0.000 0.424 147 Q N 2.757 122.456 119.800 -0.168 0.000 2.365 147 Q HA 0.485 4.823 4.340 -0.003 0.000 0.269 147 Q C -1.670 174.245 176.000 -0.142 0.000 1.061 147 Q CA -0.534 55.222 55.803 -0.078 0.000 0.816 147 Q CB 3.031 31.744 28.738 -0.043 0.000 1.325 147 Q HN 0.723 nan 8.270 nan 0.000 0.446 148 W N 1.965 123.274 121.300 0.015 0.000 2.429 148 W HA 0.420 5.078 4.660 -0.003 0.000 0.314 148 W C -0.205 176.315 176.519 0.000 0.000 1.062 148 W CA -0.418 56.944 57.345 0.028 0.000 1.211 148 W CB 1.356 30.848 29.460 0.054 0.000 1.305 148 W HN 0.200 nan 8.180 nan 0.000 0.476 149 K N 2.843 123.387 120.400 0.240 0.000 2.463 149 K HA 0.537 4.855 4.320 -0.003 0.000 0.255 149 K C -1.298 175.318 176.600 0.026 0.000 0.942 149 K CA -0.886 55.450 56.287 0.083 0.000 0.814 149 K CB 2.271 34.774 32.500 0.006 0.000 1.122 149 K HN 0.133 nan 8.250 nan 0.000 0.425 150 V N 3.643 123.491 119.914 -0.109 0.000 2.334 150 V HA 0.116 4.235 4.120 -0.003 0.000 0.281 150 V C -0.388 175.465 176.094 -0.402 0.000 1.016 150 V CA -0.612 61.458 62.300 -0.384 0.000 0.832 150 V CB 1.118 32.632 31.823 -0.516 0.000 0.999 150 V HN 0.869 nan 8.190 nan 0.000 0.439 151 D N 4.009 124.186 120.400 -0.372 0.000 2.699 151 D HA -0.203 4.435 4.640 -0.003 0.000 0.239 151 D C 0.871 177.079 176.300 -0.154 0.000 1.136 151 D CA 1.083 54.942 54.000 -0.234 0.000 0.668 151 D CB -0.977 39.707 40.800 -0.193 0.000 1.060 151 D HN 0.880 nan 8.370 nan 0.000 0.429 152 N N -1.570 117.051 118.700 -0.132 0.000 2.727 152 N HA -0.265 4.474 4.740 -0.003 0.000 0.249 152 N C -0.817 174.649 175.510 -0.074 0.000 1.048 152 N CA 1.304 54.303 53.050 -0.083 0.000 0.714 152 N CB -0.855 37.593 38.487 -0.066 0.000 0.959 152 N HN 0.562 nan 8.380 nan 0.000 0.544 153 A N 1.115 123.880 122.820 -0.091 0.000 2.323 153 A HA 0.438 4.757 4.320 -0.003 0.000 0.305 153 A C 0.351 177.911 177.584 -0.039 0.000 1.275 153 A CA -0.616 51.378 52.037 -0.072 0.000 0.804 153 A CB 0.945 19.878 19.000 -0.112 0.000 1.152 153 A HN 0.309 nan 8.150 nan 0.000 0.487 154 L N 2.558 123.773 121.223 -0.013 0.000 2.678 154 L HA -0.009 4.330 4.340 -0.003 0.000 0.285 154 L C -0.183 176.706 176.870 0.032 0.000 1.233 154 L CA 1.242 56.093 54.840 0.017 0.000 0.920 154 L CB -0.005 42.061 42.059 0.012 0.000 1.176 154 L HN 0.686 nan 8.230 nan 0.000 0.495 155 Q N 3.676 123.523 119.800 0.078 0.000 2.205 155 Q HA 0.618 4.957 4.340 -0.003 0.000 0.249 155 Q C -0.304 175.748 176.000 0.088 0.000 0.948 155 Q CA -0.409 55.445 55.803 0.085 0.000 0.895 155 Q CB 1.985 30.810 28.738 0.144 0.000 1.249 155 Q HN 0.778 nan 8.270 nan 0.000 0.458 156 S N -2.553 113.184 115.700 0.062 0.000 2.547 156 S HA 0.587 5.055 4.470 -0.003 0.000 0.270 156 S C 0.447 175.071 174.600 0.040 0.000 1.150 156 S CA -0.209 58.025 58.200 0.057 0.000 0.850 156 S CB 1.408 64.633 63.200 0.043 0.000 1.118 156 S HN 0.932 nan 8.310 nan 0.000 0.461 157 G N 1.753 110.577 108.800 0.041 0.000 2.216 157 G HA2 -0.336 3.623 3.960 -0.003 0.000 0.269 157 G HA3 -0.336 3.623 3.960 -0.003 0.000 0.269 157 G C 0.243 175.153 174.900 0.016 0.000 0.981 157 G CA 0.789 45.907 45.100 0.029 0.000 0.658 157 G HN 1.611 nan 8.290 nan 0.000 0.539 158 N N -0.453 118.250 118.700 0.005 0.000 2.433 158 N HA 0.315 5.053 4.740 -0.003 0.000 0.270 158 N C -0.068 175.398 175.510 -0.073 0.000 1.354 158 N CA 0.506 53.539 53.050 -0.029 0.000 0.889 158 N CB 0.268 38.734 38.487 -0.035 0.000 1.285 158 N HN 0.778 nan 8.380 nan 0.000 0.503 159 S N -0.632 115.053 115.700 -0.025 0.000 2.538 159 S HA 0.485 4.953 4.470 -0.003 0.000 0.288 159 S C -0.806 173.824 174.600 0.050 0.000 1.108 159 S CA -0.762 57.425 58.200 -0.020 0.000 0.971 159 S CB 2.584 65.840 63.200 0.093 0.000 1.041 159 S HN 0.045 nan 8.310 nan 0.000 0.483 160 Q N 1.287 121.121 119.800 0.056 0.000 2.274 160 Q HA 0.534 4.873 4.340 -0.003 0.000 0.260 160 Q C -0.942 175.129 176.000 0.119 0.000 0.974 160 Q CA -0.354 55.491 55.803 0.071 0.000 0.876 160 Q CB 2.433 31.196 28.738 0.042 0.000 1.297 160 Q HN 0.882 nan 8.270 nan 0.000 0.446 161 E N 0.426 120.691 120.200 0.109 0.000 2.293 161 E HA 0.522 4.870 4.350 -0.003 0.000 0.270 161 E C -1.579 175.083 176.600 0.103 0.000 0.879 161 E CA -0.296 56.179 56.400 0.126 0.000 0.756 161 E CB 2.057 31.831 29.700 0.124 0.000 1.208 161 E HN 0.439 nan 8.360 nan 0.000 0.428 162 S N 2.170 117.938 115.700 0.113 0.000 2.548 162 S HA 0.566 5.034 4.470 -0.003 0.000 0.276 162 S C -1.618 173.052 174.600 0.118 0.000 1.129 162 S CA -0.575 57.684 58.200 0.099 0.000 0.931 162 S CB 1.420 64.670 63.200 0.084 0.000 1.068 162 S HN 0.256 nan 8.310 nan 0.000 0.480 163 V N 3.969 123.948 119.914 0.109 0.000 2.540 163 V HA 0.564 4.683 4.120 -0.003 0.000 0.302 163 V C 0.693 176.860 176.094 0.122 0.000 1.035 163 V CA -0.764 61.613 62.300 0.129 0.000 0.873 163 V CB 1.693 33.580 31.823 0.107 0.000 0.992 163 V HN 1.023 nan 8.190 nan 0.000 0.428 164 T N 1.184 115.817 114.554 0.131 0.000 2.754 164 T HA 0.412 4.760 4.350 -0.003 0.000 0.286 164 T C 0.039 174.828 174.700 0.148 0.000 0.997 164 T CA -0.681 61.481 62.100 0.104 0.000 0.982 164 T CB 0.927 69.832 68.868 0.062 0.000 1.027 164 T HN 0.595 nan 8.240 nan 0.000 0.529 165 E N 0.446 120.702 120.200 0.092 0.000 2.369 165 E HA 0.101 4.450 4.350 -0.003 0.000 0.255 165 E C 0.149 176.735 176.600 -0.023 0.000 1.172 165 E CA -0.399 56.061 56.400 0.100 0.000 0.932 165 E CB 0.509 30.242 29.700 0.055 0.000 1.040 165 E HN 0.717 nan 8.360 nan 0.000 0.454 166 Q N 1.233 120.955 119.800 -0.129 0.000 2.300 166 Q HA -0.067 4.272 4.340 -0.003 0.000 0.280 166 Q C -0.630 175.167 176.000 -0.337 0.000 1.033 166 Q CA 0.105 55.558 55.803 -0.584 0.000 0.903 166 Q CB 0.458 28.895 28.738 -0.503 0.000 1.195 166 Q HN 0.296 nan 8.270 nan 0.000 0.386 167 D N 1.057 121.237 120.400 -0.366 0.000 2.458 167 D HA -0.048 4.590 4.640 -0.003 0.000 0.243 167 D C 0.772 176.958 176.300 -0.190 0.000 1.146 167 D CA 0.536 54.406 54.000 -0.216 0.000 0.877 167 D CB 0.881 41.565 40.800 -0.193 0.000 1.176 167 D HN 0.568 nan 8.370 nan 0.000 0.461 168 S N 2.868 118.493 115.700 -0.125 0.000 2.515 168 S HA -0.068 4.401 4.470 -0.003 0.000 0.231 168 S C 1.289 175.831 174.600 -0.097 0.000 0.987 168 S CA 0.575 58.716 58.200 -0.100 0.000 0.936 168 S CB 0.055 63.221 63.200 -0.056 0.000 0.766 168 S HN 0.480 nan 8.310 nan 0.000 0.528 169 K N 1.134 121.475 120.400 -0.098 0.000 2.225 169 K HA 0.079 4.397 4.320 -0.003 0.000 0.204 169 K C 0.851 177.391 176.600 -0.100 0.000 1.047 169 K CA 1.131 57.369 56.287 -0.082 0.000 0.970 169 K CB -0.006 32.458 32.500 -0.060 0.000 0.939 169 K HN 0.523 nan 8.250 nan 0.000 0.472 170 D N -0.928 119.402 120.400 -0.117 0.000 2.431 170 D HA 0.088 4.726 4.640 -0.003 0.000 0.213 170 D C -0.306 175.881 176.300 -0.189 0.000 1.130 170 D CA -0.152 53.773 54.000 -0.125 0.000 0.834 170 D CB 0.697 41.444 40.800 -0.088 0.000 0.985 170 D HN -0.139 nan 8.370 nan 0.000 0.504 171 S N -0.591 114.968 115.700 -0.236 0.000 3.587 171 S HA -0.196 4.272 4.470 -0.003 0.000 0.337 171 S C 0.631 175.010 174.600 -0.369 0.000 1.119 171 S CA 1.064 59.062 58.200 -0.337 0.000 0.976 171 S CB -2.503 60.470 63.200 -0.378 0.000 0.922 171 S HN 0.837 nan 8.310 nan 0.000 0.503 172 T N -1.798 112.571 114.554 -0.308 0.000 2.880 172 T HA 0.771 5.119 4.350 -0.003 0.000 0.279 172 T C -0.330 174.065 174.700 -0.508 0.000 0.990 172 T CA -0.578 61.372 62.100 -0.249 0.000 0.938 172 T CB 0.967 69.758 68.868 -0.128 0.000 1.206 172 T HN 0.163 nan 8.240 nan 0.000 0.573 173 Y N -1.084 118.971 120.300 -0.409 0.000 2.570 173 Y HA 0.656 5.204 4.550 -0.003 0.000 0.345 173 Y C 0.151 175.568 175.900 -0.804 0.000 1.014 173 Y CA -0.858 56.893 58.100 -0.582 0.000 1.063 173 Y CB 2.795 40.827 38.460 -0.712 0.000 1.272 173 Y HN 0.769 nan 8.280 nan 0.000 0.477 174 S N 2.126 117.712 115.700 -0.189 0.000 2.541 174 S HA 0.734 5.203 4.470 -0.003 0.000 0.280 174 S C -1.721 173.029 174.600 0.250 0.000 1.112 174 S CA -0.707 57.541 58.200 0.081 0.000 0.925 174 S CB 1.689 64.944 63.200 0.092 0.000 1.067 174 S HN 0.576 nan 8.310 nan 0.000 0.479 175 L N 2.413 123.897 121.223 0.434 0.000 2.393 175 L HA 0.845 5.184 4.340 -0.003 0.000 0.260 175 L C -1.028 175.989 176.870 0.245 0.000 1.002 175 L CA -0.317 54.716 54.840 0.322 0.000 0.818 175 L CB 2.090 44.378 42.059 0.382 0.000 1.369 175 L HN 0.772 nan 8.230 nan 0.000 0.412 176 S N 1.439 117.258 115.700 0.198 0.000 2.532 176 S HA 0.639 5.107 4.470 -0.003 0.000 0.299 176 S C -0.886 173.839 174.600 0.209 0.000 1.105 176 S CA -0.591 57.730 58.200 0.201 0.000 1.018 176 S CB 1.783 65.087 63.200 0.173 0.000 1.021 176 S HN 0.609 nan 8.310 nan 0.000 0.483 177 S N 2.129 117.992 115.700 0.271 0.000 2.530 177 S HA 0.647 5.115 4.470 -0.003 0.000 0.322 177 S C -0.832 174.085 174.600 0.528 0.000 1.085 177 S CA -0.409 58.025 58.200 0.390 0.000 1.096 177 S CB 0.639 64.079 63.200 0.400 0.000 0.988 177 S HN 0.806 nan 8.310 nan 0.000 0.466 178 T N 5.511 120.255 114.554 0.317 0.000 2.770 178 T HA 0.409 4.757 4.350 -0.003 0.000 0.283 178 T C -0.752 173.878 174.700 -0.117 0.000 0.988 178 T CA -0.431 61.751 62.100 0.137 0.000 0.957 178 T CB 0.981 69.889 68.868 0.066 0.000 0.930 178 T HN 0.518 nan 8.240 nan 0.000 0.443 179 L N 4.373 125.296 121.223 -0.500 0.000 2.257 179 L HA 0.508 4.846 4.340 -0.003 0.000 0.290 179 L C -0.196 176.437 176.870 -0.394 0.000 1.044 179 L CA 0.170 54.568 54.840 -0.738 0.000 0.810 179 L CB 0.679 41.839 42.059 -1.499 0.000 1.193 179 L HN 0.579 nan 8.230 nan 0.000 0.425 180 T N 6.625 121.037 114.554 -0.237 0.000 2.758 180 T HA 0.646 4.994 4.350 -0.003 0.000 0.285 180 T C -0.126 174.509 174.700 -0.108 0.000 0.981 180 T CA -0.322 61.686 62.100 -0.153 0.000 0.965 180 T CB 0.731 69.541 68.868 -0.097 0.000 0.927 180 T HN 0.453 nan 8.240 nan 0.000 0.448 181 L N 1.642 122.811 121.223 -0.091 0.000 2.277 181 L HA 0.679 5.018 4.340 -0.003 0.000 0.254 181 L C 0.407 177.275 176.870 -0.003 0.000 1.044 181 L CA -1.257 53.576 54.840 -0.011 0.000 0.842 181 L CB 2.132 44.233 42.059 0.070 0.000 1.422 181 L HN 0.663 nan 8.230 nan 0.000 0.422 182 S N -1.224 114.503 115.700 0.046 0.000 2.646 182 S HA 0.241 4.710 4.470 -0.003 0.000 0.276 182 S C 0.609 175.263 174.600 0.089 0.000 1.222 182 S CA -0.673 57.553 58.200 0.043 0.000 1.014 182 S CB 1.761 64.987 63.200 0.042 0.000 0.991 182 S HN 0.696 nan 8.310 nan 0.000 0.533 183 K N 0.842 121.286 120.400 0.074 0.000 2.160 183 K HA -0.174 4.144 4.320 -0.003 0.000 0.206 183 K C 1.977 178.667 176.600 0.150 0.000 1.047 183 K CA 1.415 57.778 56.287 0.127 0.000 0.930 183 K CB -0.771 31.778 32.500 0.081 0.000 0.720 183 K HN 0.752 nan 8.250 nan 0.000 0.450 184 A N 1.962 124.839 122.820 0.095 0.000 1.821 184 A HA -0.193 4.125 4.320 -0.003 0.000 0.215 184 A C 1.663 179.290 177.584 0.072 0.000 1.214 184 A CA 1.949 54.024 52.037 0.063 0.000 0.608 184 A CB -0.881 18.142 19.000 0.038 0.000 0.862 184 A HN 0.433 nan 8.150 nan 0.000 0.448 185 D N -1.346 119.110 120.400 0.094 0.000 2.172 185 D HA -0.219 4.420 4.640 -0.003 0.000 0.196 185 D C 1.621 178.066 176.300 0.241 0.000 0.999 185 D CA 1.891 55.966 54.000 0.126 0.000 0.856 185 D CB -0.582 40.322 40.800 0.173 0.000 0.934 185 D HN 0.625 nan 8.370 nan 0.000 0.453 186 Y N 1.523 121.913 120.300 0.149 0.000 2.293 186 Y HA -0.093 4.456 4.550 -0.002 0.000 0.291 186 Y C 1.784 177.819 175.900 0.225 0.000 1.137 186 Y CA 1.296 59.532 58.100 0.227 0.000 1.202 186 Y CB 0.032 38.539 38.460 0.079 0.000 0.990 186 Y HN -0.019 nan 8.280 nan 0.000 0.537 187 E N -0.329 119.862 120.200 -0.015 0.000 2.442 187 E HA -0.081 4.268 4.350 -0.003 0.000 0.195 187 E C 1.731 178.253 176.600 -0.130 0.000 1.030 187 E CA 0.195 56.517 56.400 -0.130 0.000 0.869 187 E CB 0.049 29.733 29.700 -0.026 0.000 0.857 187 E HN 0.335 nan 8.360 nan 0.000 0.505 188 K N 0.441 120.738 120.400 -0.172 0.000 2.432 188 K HA -0.034 4.285 4.320 -0.003 0.000 0.196 188 K C 0.344 176.664 176.600 -0.466 0.000 1.038 188 K CA 0.497 56.594 56.287 -0.316 0.000 0.986 188 K CB 0.297 32.560 32.500 -0.394 0.000 0.782 188 K HN 0.081 nan 8.250 nan 0.000 0.485 189 H N -1.081 117.948 119.070 -0.068 0.000 2.771 189 H HA 0.202 4.757 4.556 -0.003 0.000 0.344 189 H C 0.285 175.507 175.328 -0.177 0.000 1.260 189 H CA -0.433 55.518 56.048 -0.161 0.000 1.276 189 H CB 1.950 31.544 29.762 -0.280 0.000 1.881 189 H HN -0.137 nan 8.280 nan 0.000 0.615 190 K N 0.025 120.357 120.400 -0.113 0.000 2.606 190 K HA 0.166 4.484 4.320 -0.003 0.000 0.199 190 K C -0.329 176.166 176.600 -0.175 0.000 1.403 190 K CA 0.186 56.416 56.287 -0.095 0.000 1.011 190 K CB 0.995 33.456 32.500 -0.065 0.000 1.623 190 K HN 0.157 nan 8.250 nan 0.000 0.512 191 V N 2.534 122.266 119.914 -0.304 0.000 2.394 191 V HA 0.404 4.522 4.120 -0.003 0.000 0.282 191 V C -1.757 174.012 176.094 -0.542 0.000 1.031 191 V CA -0.549 61.554 62.300 -0.327 0.000 0.881 191 V CB 0.741 32.447 31.823 -0.196 0.000 0.982 191 V HN 0.218 nan 8.190 nan 0.000 0.451 192 Y N 5.223 125.233 120.300 -0.483 0.000 2.331 192 Y HA 0.793 5.341 4.550 -0.002 0.000 0.334 192 Y C 0.371 176.185 175.900 -0.143 0.000 0.960 192 Y CA -0.141 57.780 58.100 -0.298 0.000 1.130 192 Y CB 2.064 40.280 38.460 -0.405 0.000 1.164 192 Y HN 0.852 nan 8.280 nan 0.000 0.458 193 A N 1.710 124.613 122.820 0.138 0.000 2.430 193 A HA 0.796 5.114 4.320 -0.003 0.000 0.300 193 A C -1.533 176.038 177.584 -0.022 0.000 1.124 193 A CA -0.745 51.329 52.037 0.061 0.000 0.766 193 A CB 1.432 20.420 19.000 -0.020 0.000 1.328 193 A HN 0.813 nan 8.150 nan 0.000 0.424 194 c N 0.547 119.028 118.600 -0.198 0.000 2.431 194 c HA 0.737 5.306 4.570 -0.003 0.000 0.321 194 c C -0.615 173.292 174.090 -0.304 0.000 1.202 194 c CA -0.294 55.746 56.329 -0.481 0.000 1.398 194 c CB 0.301 42.405 42.510 -0.676 0.000 2.047 194 c HN 0.925 nan 8.230 nan 0.000 0.465 195 E N 4.220 124.252 120.200 -0.280 0.000 2.155 195 E HA 0.620 4.968 4.350 -0.003 0.000 0.264 195 E C -1.208 175.277 176.600 -0.191 0.000 0.886 195 E CA -0.352 55.935 56.400 -0.188 0.000 0.752 195 E CB 1.498 31.121 29.700 -0.128 0.000 1.133 195 E HN 0.643 nan 8.360 nan 0.000 0.414 196 V N 3.652 123.460 119.914 -0.177 0.000 2.472 196 V HA 0.401 4.520 4.120 -0.003 0.000 0.290 196 V C -0.125 175.897 176.094 -0.121 0.000 1.037 196 V CA -0.576 61.621 62.300 -0.171 0.000 0.908 196 V CB 1.822 33.521 31.823 -0.206 0.000 0.985 196 V HN 0.711 nan 8.190 nan 0.000 0.454 197 T N 4.563 119.057 114.554 -0.100 0.000 2.809 197 T HA 0.516 4.865 4.350 -0.003 0.000 0.284 197 T C -0.812 173.873 174.700 -0.025 0.000 0.992 197 T CA -0.340 61.723 62.100 -0.062 0.000 0.957 197 T CB 0.491 69.321 68.868 -0.062 0.000 0.942 197 T HN 0.815 nan 8.240 nan 0.000 0.439 198 H N 2.124 121.122 119.070 -0.120 0.000 3.029 198 H HA 0.213 4.768 4.556 -0.003 0.000 0.358 198 H C 0.624 175.918 175.328 -0.058 0.000 1.129 198 H CA -0.463 55.517 56.048 -0.114 0.000 1.230 198 H CB 1.977 31.633 29.762 -0.177 0.000 1.827 198 H HN 0.694 nan 8.280 nan 0.000 0.530 199 Q N 2.633 122.022 119.800 -0.685 0.000 2.290 199 Q HA -0.131 4.207 4.340 -0.003 0.000 0.211 199 Q C 1.122 177.003 176.000 -0.198 0.000 0.991 199 Q CA 2.097 57.655 55.803 -0.407 0.000 0.893 199 Q CB -0.150 28.340 28.738 -0.414 0.000 0.913 199 Q HN 0.812 nan 8.270 nan 0.000 0.428 200 G N -0.382 108.392 108.800 -0.043 0.000 3.042 200 G HA2 0.209 4.167 3.960 -0.003 0.000 0.212 200 G HA3 0.209 4.167 3.960 -0.003 0.000 0.212 200 G C 0.123 175.112 174.900 0.149 0.000 1.166 200 G CA -0.295 44.932 45.100 0.212 0.000 0.767 200 G HN 0.142 nan 8.290 nan 0.000 0.546 201 L N 0.850 122.132 121.223 0.099 0.000 2.329 201 L HA 0.300 4.638 4.340 -0.003 0.000 0.279 201 L C 1.651 178.523 176.870 0.003 0.000 1.014 201 L CA -0.596 54.268 54.840 0.040 0.000 0.814 201 L CB 2.165 44.238 42.059 0.024 0.000 1.257 201 L HN 0.175 nan 8.230 nan 0.000 0.424 202 S N 0.454 116.152 115.700 -0.003 0.000 2.362 202 S HA -0.010 4.458 4.470 -0.003 0.000 0.221 202 S C 0.833 175.421 174.600 -0.020 0.000 1.032 202 S CA 0.353 58.546 58.200 -0.012 0.000 0.973 202 S CB 0.215 63.410 63.200 -0.009 0.000 0.849 202 S HN 0.549 nan 8.310 nan 0.000 0.465 203 S N 1.609 117.295 115.700 -0.024 0.000 2.566 203 S HA 0.685 5.153 4.470 -0.003 0.000 0.298 203 S C -3.154 171.421 174.600 -0.041 0.000 1.083 203 S CA -1.746 56.435 58.200 -0.031 0.000 0.978 203 S CB 1.037 64.219 63.200 -0.030 0.000 1.073 203 S HN 0.131 nan 8.310 nan 0.000 0.491 204 P HA 0.163 nan 4.420 nan 0.000 0.267 204 P C -1.072 176.185 177.300 -0.072 0.000 1.209 204 P CA -0.235 62.828 63.100 -0.062 0.000 0.763 204 P CB 0.439 32.102 31.700 -0.062 0.000 0.816 205 V N 4.240 124.101 119.914 -0.089 0.000 2.686 205 V HA 0.370 4.489 4.120 -0.003 0.000 0.295 205 V C 0.553 176.576 176.094 -0.117 0.000 1.057 205 V CA 0.289 62.528 62.300 -0.102 0.000 1.012 205 V CB 1.474 33.223 31.823 -0.122 0.000 1.006 205 V HN 0.536 nan 8.190 nan 0.000 0.477 206 T N 4.557 119.045 114.554 -0.109 0.000 2.921 206 T HA 0.490 4.838 4.350 -0.003 0.000 0.297 206 T C -0.862 173.779 174.700 -0.099 0.000 1.013 206 T CA -0.860 61.173 62.100 -0.111 0.000 0.990 206 T CB 1.451 70.267 68.868 -0.086 0.000 1.023 206 T HN 0.461 nan 8.240 nan 0.000 0.447 207 K N 2.205 122.543 120.400 -0.103 0.000 2.324 207 K HA 0.828 5.147 4.320 -0.003 0.000 0.253 207 K C -0.344 176.263 176.600 0.011 0.000 0.932 207 K CA -0.733 55.517 56.287 -0.061 0.000 0.799 207 K CB 2.095 34.535 32.500 -0.101 0.000 1.154 207 K HN 0.833 nan 8.250 nan 0.000 0.425 208 S N 0.904 116.651 115.700 0.078 0.000 2.776 208 S HA 0.874 5.343 4.470 -0.003 0.000 0.292 208 S C -1.049 173.719 174.600 0.280 0.000 1.187 208 S CA -0.871 57.414 58.200 0.142 0.000 0.834 208 S CB 1.370 64.584 63.200 0.022 0.000 1.199 208 S HN 0.551 nan 8.310 nan 0.000 0.514 209 F N -1.263 118.769 119.950 0.136 0.000 2.725 209 F HA 0.666 5.192 4.527 -0.003 0.000 0.309 209 F C -1.903 174.003 175.800 0.175 0.000 1.132 209 F CA -1.047 57.034 58.000 0.135 0.000 0.957 209 F CB 0.586 39.672 39.000 0.143 0.000 1.286 209 F HN 0.691 nan 8.300 nan 0.000 0.440 210 N N 1.524 120.340 118.700 0.193 0.000 2.362 210 N HA 0.454 5.192 4.740 -0.003 0.000 0.298 210 N C -1.264 174.413 175.510 0.278 0.000 1.048 210 N CA -1.227 51.881 53.050 0.097 0.000 0.858 210 N CB 1.584 40.111 38.487 0.068 0.000 1.218 210 N HN 0.444 nan 8.380 nan 0.000 0.488 211 R N 1.733 122.368 120.500 0.225 0.000 2.486 211 R HA 0.165 4.504 4.340 -0.003 0.000 0.303 211 R C 0.778 177.182 176.300 0.173 0.000 0.958 211 R CA 0.375 56.626 56.100 0.250 0.000 1.077 211 R CB -0.325 30.025 30.300 0.084 0.000 0.921 211 R HN 0.914 nan 8.270 nan 0.000 0.406 212 G N 0.000 108.911 108.800 0.184 0.000 5.446 212 G HA2 0.000 3.958 3.960 -0.003 0.000 0.244 212 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 212 G CA 0.000 45.173 45.100 0.122 0.000 0.502 212 G HN 0.000 nan 8.290 nan 0.000 0.925