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_A 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 0.000 176.309 176.300 0.015 0.000 2.045 1 D CA 0.000 54.005 54.000 0.008 0.000 0.868 1 D CB 0.000 40.805 40.800 0.008 0.000 0.688 2 I N 3.588 124.168 120.570 0.016 0.000 2.297 2 I HA 0.309 4.479 4.170 -0.000 0.000 0.291 2 I C 0.011 176.136 176.117 0.014 0.000 1.033 2 I CA -0.942 60.367 61.300 0.016 0.000 1.253 2 I CB 1.395 39.402 38.000 0.011 0.000 1.396 2 I HN 0.178 nan 8.210 nan 0.000 0.476 3 V N 7.598 127.525 119.914 0.021 0.000 2.461 3 V HA 0.256 4.376 4.120 -0.000 0.000 0.275 3 V C 0.427 176.537 176.094 0.027 0.000 1.047 3 V CA -0.321 61.996 62.300 0.028 0.000 0.955 3 V CB 1.159 33.002 31.823 0.034 0.000 0.988 3 V HN 0.563 nan 8.190 nan 0.000 0.471 4 M N 4.250 123.867 119.600 0.027 0.000 2.101 4 M HA 0.396 4.876 4.480 -0.000 0.000 0.340 4 M C -0.103 176.230 176.300 0.055 0.000 1.057 4 M CA -0.128 55.184 55.300 0.019 0.000 0.984 4 M CB 1.003 33.592 32.600 -0.019 0.000 1.560 4 M HN 0.537 nan 8.290 nan 0.000 0.435 5 T N 3.756 118.347 114.554 0.063 0.000 2.794 5 T HA 0.527 4.877 4.350 -0.000 0.000 0.280 5 T C -0.144 174.615 174.700 0.098 0.000 0.987 5 T CA -0.604 61.544 62.100 0.080 0.000 0.993 5 T CB 1.462 70.374 68.868 0.074 0.000 0.939 5 T HN 0.482 nan 8.240 nan 0.000 0.449 6 Q N 2.108 121.972 119.800 0.108 0.000 2.339 6 Q HA 0.574 4.914 4.340 -0.000 0.000 0.268 6 Q C -0.811 175.255 176.000 0.110 0.000 1.027 6 Q CA -0.720 55.161 55.803 0.130 0.000 0.759 6 Q CB 1.724 30.550 28.738 0.146 0.000 1.244 6 Q HN 0.792 nan 8.270 nan 0.000 0.464 7 S N 1.619 117.383 115.700 0.108 0.000 2.540 7 S HA 0.749 5.219 4.470 -0.000 0.000 0.275 7 S C -2.747 171.902 174.600 0.081 0.000 1.123 7 S CA -1.410 56.841 58.200 0.085 0.000 0.907 7 S CB 1.607 64.850 63.200 0.072 0.000 1.081 7 S HN 0.225 nan 8.310 nan 0.000 0.476 8 P HA 0.390 nan 4.420 nan 0.000 0.272 8 P C 0.576 177.918 177.300 0.070 0.000 1.240 8 P CA -0.494 62.644 63.100 0.064 0.000 0.791 8 P CB 0.378 32.112 31.700 0.056 0.000 0.978 9 A N -0.006 122.853 122.820 0.065 0.000 2.167 9 A HA 0.125 4.445 4.320 -0.000 0.000 0.214 9 A C 0.938 178.558 177.584 0.061 0.000 1.151 9 A CA 1.274 53.348 52.037 0.062 0.000 0.735 9 A CB -0.446 18.590 19.000 0.060 0.000 0.802 9 A HN 0.560 nan 8.150 nan 0.000 0.467 10 T N -0.710 113.885 114.554 0.069 0.000 2.993 10 T HA 0.596 4.946 4.350 -0.000 0.000 0.312 10 T C -1.531 173.218 174.700 0.081 0.000 1.115 10 T CA -0.421 61.729 62.100 0.083 0.000 1.027 10 T CB 0.682 69.606 68.868 0.093 0.000 1.116 10 T HN 0.138 nan 8.240 nan 0.000 0.464 11 L N 2.486 123.763 121.223 0.091 0.000 2.409 11 L HA 0.735 5.075 4.340 -0.000 0.000 0.262 11 L C -0.510 176.423 176.870 0.104 0.000 0.992 11 L CA -0.978 53.908 54.840 0.077 0.000 0.817 11 L CB 2.535 44.621 42.059 0.045 0.000 1.350 11 L HN 0.608 nan 8.230 nan 0.000 0.411 12 S N 1.711 117.468 115.700 0.095 0.000 2.756 12 S HA 0.639 5.109 4.470 -0.000 0.000 0.303 12 S C -1.093 173.554 174.600 0.078 0.000 1.135 12 S CA -0.504 57.767 58.200 0.119 0.000 1.066 12 S CB 1.326 64.613 63.200 0.146 0.000 1.008 12 S HN 0.411 nan 8.310 nan 0.000 0.482 13 V N 3.290 123.239 119.914 0.059 0.000 2.735 13 V HA 0.764 4.884 4.120 -0.000 0.000 0.310 13 V C -0.067 176.032 176.094 0.009 0.000 1.061 13 V CA -0.582 61.731 62.300 0.022 0.000 0.913 13 V CB 1.950 33.767 31.823 -0.010 0.000 1.005 13 V HN 0.713 nan 8.190 nan 0.000 0.428 14 S N 5.551 121.248 115.700 -0.005 0.000 2.568 14 S HA 0.327 4.797 4.470 -0.000 0.000 0.282 14 S C -2.455 172.121 174.600 -0.040 0.000 1.338 14 S CA -0.223 57.963 58.200 -0.024 0.000 1.045 14 S CB 0.300 63.489 63.200 -0.019 0.000 0.873 14 S HN 0.856 nan 8.310 nan 0.000 0.516 15 P HA 0.209 nan 4.420 nan 0.000 0.268 15 P C 1.019 178.288 177.300 -0.051 0.000 1.204 15 P CA 0.858 63.924 63.100 -0.056 0.000 0.768 15 P CB 0.263 31.921 31.700 -0.069 0.000 0.842 16 G N 1.050 109.816 108.800 -0.055 0.000 2.253 16 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.251 16 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.251 16 G C 0.424 175.287 174.900 -0.061 0.000 0.998 16 G CA -0.093 44.974 45.100 -0.056 0.000 0.621 16 G HN 0.493 nan 8.290 nan 0.000 0.524 17 E N 0.001 120.165 120.200 -0.060 0.000 2.602 17 E HA 0.522 4.872 4.350 -0.000 0.000 0.255 17 E C 0.593 177.143 176.600 -0.084 0.000 1.268 17 E CA -0.717 55.646 56.400 -0.061 0.000 1.007 17 E CB 0.500 30.172 29.700 -0.047 0.000 1.208 17 E HN 0.419 nan 8.360 nan 0.000 0.584 18 R N -0.017 120.433 120.500 -0.085 0.000 2.295 18 R HA 0.533 4.873 4.340 -0.000 0.000 0.324 18 R C -1.072 175.161 176.300 -0.113 0.000 0.968 18 R CA -0.378 55.654 56.100 -0.112 0.000 0.837 18 R CB 0.980 31.219 30.300 -0.102 0.000 1.133 18 R HN 0.455 nan 8.270 nan 0.000 0.450 19 A N 3.042 125.771 122.820 -0.150 0.000 2.301 19 A HA 0.453 4.773 4.320 -0.000 0.000 0.312 19 A C -0.682 176.794 177.584 -0.180 0.000 1.182 19 A CA -0.405 51.541 52.037 -0.152 0.000 0.826 19 A CB 1.360 20.253 19.000 -0.179 0.000 1.134 19 A HN 0.695 nan 8.150 nan 0.000 0.501 20 T N 3.929 118.399 114.554 -0.140 0.000 2.912 20 T HA 0.463 4.812 4.350 -0.000 0.000 0.326 20 T C -0.280 174.348 174.700 -0.120 0.000 1.080 20 T CA -0.125 61.891 62.100 -0.140 0.000 1.000 20 T CB 0.028 68.844 68.868 -0.087 0.000 1.008 20 T HN 0.472 nan 8.240 nan 0.000 0.473 21 L N 2.056 123.166 121.223 -0.188 0.000 2.357 21 L HA 0.678 5.018 4.340 -0.000 0.000 0.273 21 L C 0.661 177.549 176.870 0.030 0.000 1.080 21 L CA -0.705 54.077 54.840 -0.098 0.000 0.803 21 L CB 1.460 43.409 42.059 -0.183 0.000 1.174 21 L HN 0.496 nan 8.230 nan 0.000 0.443 22 S N 1.014 116.821 115.700 0.179 0.000 2.578 22 S HA 0.676 5.146 4.470 -0.000 0.000 0.301 22 S C -1.109 173.728 174.600 0.396 0.000 1.091 22 S CA -0.485 57.875 58.200 0.266 0.000 1.032 22 S CB 1.616 64.910 63.200 0.156 0.000 1.064 22 S HN 0.752 nan 8.310 nan 0.000 0.508 23 c N 5.059 123.897 118.600 0.396 0.000 2.931 23 c HA 0.788 5.358 4.570 -0.000 0.000 0.370 23 c C -1.270 172.989 174.090 0.282 0.000 1.071 23 c CA -0.591 55.904 56.329 0.276 0.000 1.266 23 c CB 0.559 43.133 42.510 0.108 0.000 1.691 23 c HN 1.133 nan 8.230 nan 0.000 0.511 24 R N 4.495 125.109 120.500 0.190 0.000 2.771 24 R HA 0.905 5.245 4.340 -0.000 0.000 0.274 24 R C -1.052 175.329 176.300 0.136 0.000 0.987 24 R CA -0.414 55.807 56.100 0.201 0.000 0.908 24 R CB 1.784 32.166 30.300 0.135 0.000 1.213 24 R HN 0.996 nan 8.270 nan 0.000 0.468 25 A N 1.021 123.933 122.820 0.154 0.000 2.337 25 A HA 0.362 4.682 4.320 -0.000 0.000 0.329 25 A C 0.809 178.436 177.584 0.071 0.000 1.146 25 A CA -0.513 51.575 52.037 0.084 0.000 0.800 25 A CB 1.552 20.600 19.000 0.080 0.000 1.220 25 A HN 0.957 nan 8.150 nan 0.000 0.472 26 S N 0.531 116.259 115.700 0.047 0.000 2.584 26 S HA 0.003 4.473 4.470 -0.000 0.000 0.240 26 S C 0.397 175.020 174.600 0.039 0.000 0.975 26 S CA 1.098 59.322 58.200 0.041 0.000 0.949 26 S CB -0.734 62.486 63.200 0.032 0.000 0.761 26 S HN 0.999 nan 8.310 nan 0.000 0.536 27 E N -0.925 119.302 120.200 0.045 0.000 2.417 27 E HA 0.395 4.745 4.350 -0.000 0.000 0.280 27 E C -1.138 175.495 176.600 0.055 0.000 1.112 27 E CA -0.925 55.500 56.400 0.042 0.000 0.863 27 E CB 0.325 30.045 29.700 0.033 0.000 1.346 27 E HN -0.074 nan 8.360 nan 0.000 0.443 28 S N -0.319 115.411 115.700 0.049 0.000 2.552 28 S HA 0.142 4.612 4.470 -0.000 0.000 0.289 28 S C 0.605 175.238 174.600 0.054 0.000 1.304 28 S CA 0.373 58.609 58.200 0.059 0.000 1.063 28 S CB 0.370 63.593 63.200 0.039 0.000 0.848 28 S HN 0.943 nan 8.310 nan 0.000 0.499 29 V N 1.212 121.172 119.914 0.077 0.000 3.329 29 V HA 0.358 4.478 4.120 -0.000 0.000 0.317 29 V C 0.620 176.725 176.094 0.018 0.000 1.495 29 V CA 0.286 62.588 62.300 0.003 0.000 1.105 29 V CB -1.103 30.663 31.823 -0.094 0.000 0.985 29 V HN 0.907 nan 8.190 nan 0.000 0.475 30 S N 1.828 117.578 115.700 0.083 0.000 4.110 30 S HA -0.328 4.142 4.470 -0.000 0.000 0.573 30 S C 1.130 175.820 174.600 0.149 0.000 1.936 30 S CA 1.876 60.123 58.200 0.078 0.000 4.227 30 S CB -1.777 61.440 63.200 0.030 0.000 0.327 30 S HN 0.869 nan 8.310 nan 0.000 0.532 31 S N 1.768 117.513 115.700 0.075 0.000 2.572 31 S HA 0.192 4.662 4.470 -0.000 0.000 0.228 31 S C -0.433 174.128 174.600 -0.065 0.000 0.963 31 S CA -0.198 58.065 58.200 0.105 0.000 0.939 31 S CB -0.000 63.255 63.200 0.092 0.000 0.804 31 S HN 0.481 nan 8.310 nan 0.000 0.480 32 D N 2.734 122.968 120.400 -0.277 0.000 2.688 32 D HA 0.143 4.783 4.640 -0.000 0.000 0.228 32 D C -0.506 175.122 176.300 -1.120 0.000 1.116 32 D CA 0.208 53.700 54.000 -0.846 0.000 1.023 32 D CB 0.180 40.465 40.800 -0.858 0.000 1.100 32 D HN 0.215 nan 8.370 nan 0.000 0.487 33 L N 1.046 121.843 121.223 -0.710 0.000 2.410 33 L HA 0.680 5.020 4.340 -0.000 0.000 0.270 33 L C -1.283 175.389 176.870 -0.331 0.000 0.983 33 L CA -0.557 53.855 54.840 -0.714 0.000 0.822 33 L CB 1.885 43.231 42.059 -1.189 0.000 1.285 33 L HN 0.060 nan 8.230 nan 0.000 0.409 34 A N 4.136 126.786 122.820 -0.284 0.000 2.380 34 A HA 0.798 5.118 4.320 -0.000 0.000 0.315 34 A C -2.093 175.234 177.584 -0.429 0.000 1.101 34 A CA -0.511 51.422 52.037 -0.173 0.000 0.771 34 A CB 1.125 20.096 19.000 -0.049 0.000 1.287 34 A HN 0.746 nan 8.150 nan 0.000 0.436 35 W N 0.084 121.234 121.300 -0.249 0.000 2.632 35 W HA 0.666 5.326 4.660 -0.000 0.000 0.328 35 W C -1.236 175.108 176.519 -0.292 0.000 1.044 35 W CA 0.093 57.366 57.345 -0.120 0.000 1.225 35 W CB 1.622 31.092 29.460 0.017 0.000 1.396 35 W HN 0.608 nan 8.180 nan 0.000 0.499 36 Y N 1.162 121.734 120.300 0.453 0.000 2.499 36 Y HA 0.366 4.916 4.550 -0.000 0.000 0.347 36 Y C -0.153 175.864 175.900 0.196 0.000 0.987 36 Y CA -1.393 56.877 58.100 0.284 0.000 1.044 36 Y CB 2.200 40.810 38.460 0.249 0.000 1.245 36 Y HN 0.280 nan 8.280 nan 0.000 0.461 37 Q N 2.975 122.867 119.800 0.152 0.000 2.333 37 Q HA 0.328 4.668 4.340 -0.000 0.000 0.268 37 Q C -1.518 174.377 176.000 -0.176 0.000 1.007 37 Q CA -0.793 54.847 55.803 -0.271 0.000 0.810 37 Q CB 1.627 30.203 28.738 -0.271 0.000 1.264 37 Q HN 0.825 nan 8.270 nan 0.000 0.452 38 Q N 4.445 124.102 119.800 -0.239 0.000 2.363 38 Q HA 0.331 4.671 4.340 -0.000 0.000 0.265 38 Q C -1.232 174.670 176.000 -0.162 0.000 1.032 38 Q CA -0.470 55.267 55.803 -0.109 0.000 0.746 38 Q CB 1.148 29.908 28.738 0.037 0.000 1.237 38 Q HN 0.495 nan 8.270 nan 0.000 0.475 39 K N 3.647 123.981 120.400 -0.109 0.000 2.126 39 K HA 0.389 4.709 4.320 -0.000 0.000 0.257 39 K C -2.423 174.179 176.600 0.004 0.000 1.007 39 K CA -1.840 54.410 56.287 -0.062 0.000 0.928 39 K CB 0.413 32.910 32.500 -0.006 0.000 1.013 39 K HN 0.440 nan 8.250 nan 0.000 0.473 40 P HA -0.121 nan 4.420 nan 0.000 0.263 40 P C 0.340 177.673 177.300 0.055 0.000 1.175 40 P CA 1.022 64.183 63.100 0.101 0.000 0.761 40 P CB 0.233 32.036 31.700 0.171 0.000 0.794 41 G N 1.298 110.122 108.800 0.040 0.000 2.269 41 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.277 41 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.277 41 G C 0.106 175.009 174.900 0.006 0.000 1.008 41 G CA 0.221 45.333 45.100 0.020 0.000 0.774 41 G HN 0.612 nan 8.290 nan 0.000 0.511 42 Q N -1.143 118.657 119.800 -0.000 0.000 2.416 42 Q HA 0.748 5.088 4.340 -0.000 0.000 0.279 42 Q C 0.187 176.168 176.000 -0.032 0.000 1.101 42 Q CA -0.364 55.431 55.803 -0.012 0.000 0.830 42 Q CB 1.800 30.534 28.738 -0.007 0.000 1.402 42 Q HN 0.658 nan 8.270 nan 0.000 0.445 43 A N 1.859 124.656 122.820 -0.038 0.000 2.302 43 A HA 0.606 4.926 4.320 -0.000 0.000 0.285 43 A C -2.363 175.186 177.584 -0.058 0.000 1.105 43 A CA -1.258 50.741 52.037 -0.063 0.000 0.816 43 A CB -0.078 18.886 19.000 -0.059 0.000 1.067 43 A HN 0.447 nan 8.150 nan 0.000 0.489 44 P HA 0.154 nan 4.420 nan 0.000 0.268 44 P C -0.466 176.857 177.300 0.038 0.000 1.208 44 P CA 0.113 63.184 63.100 -0.048 0.000 0.777 44 P CB 0.364 31.941 31.700 -0.205 0.000 0.875 45 R N 2.979 123.556 120.500 0.128 0.000 2.480 45 R HA 0.386 4.725 4.340 -0.000 0.000 0.306 45 R C -0.828 175.630 176.300 0.263 0.000 0.958 45 R CA -0.801 55.382 56.100 0.138 0.000 0.861 45 R CB 0.740 31.060 30.300 0.033 0.000 1.171 45 R HN 0.476 nan 8.270 nan 0.000 0.445 46 L N 6.483 127.875 121.223 0.281 0.000 2.462 46 L HA 0.046 4.386 4.340 -0.000 0.000 0.272 46 L C 0.100 176.984 176.870 0.022 0.000 1.166 46 L CA 0.384 55.316 54.840 0.154 0.000 0.880 46 L CB 0.748 42.908 42.059 0.167 0.000 1.142 46 L HN 0.891 nan 8.230 nan 0.000 0.473 47 L N 5.463 126.660 121.223 -0.044 0.000 2.519 47 L HA 0.278 4.618 4.340 -0.000 0.000 0.194 47 L C -0.054 176.813 176.870 -0.005 0.000 1.072 47 L CA 0.085 54.888 54.840 -0.063 0.000 0.845 47 L CB 0.490 42.504 42.059 -0.075 0.000 1.138 47 L HN 0.460 nan 8.230 nan 0.000 0.487 48 I N -0.357 120.247 120.570 0.056 0.000 2.647 48 I HA 0.331 4.501 4.170 -0.000 0.000 0.295 48 I C -1.115 175.070 176.117 0.113 0.000 1.078 48 I CA -0.713 60.631 61.300 0.072 0.000 1.048 48 I CB 1.736 39.873 38.000 0.229 0.000 1.239 48 I HN 0.036 nan 8.210 nan 0.000 0.421 49 Y N 0.380 120.719 120.300 0.064 0.000 2.581 49 Y HA 0.730 5.280 4.550 -0.000 0.000 0.345 49 Y C 0.643 176.615 175.900 0.120 0.000 1.036 49 Y CA -1.243 56.906 58.100 0.082 0.000 1.042 49 Y CB 1.398 39.880 38.460 0.038 0.000 1.289 49 Y HN 0.801 nan 8.280 nan 0.000 0.471 50 G N 0.619 109.639 108.800 0.366 0.000 2.198 50 G HA2 0.045 4.005 3.960 -0.000 0.000 0.260 50 G HA3 0.045 4.005 3.960 -0.000 0.000 0.260 50 G C 0.985 175.962 174.900 0.127 0.000 1.025 50 G CA 1.396 46.630 45.100 0.223 0.000 0.769 50 G HN 2.373 nan 8.290 nan 0.000 0.507 51 A N -2.524 120.377 122.820 0.136 0.000 3.925 51 A HA -0.120 4.199 4.320 -0.000 0.000 0.247 51 A C 2.126 179.844 177.584 0.223 0.000 0.630 51 A CA 3.160 55.340 52.037 0.238 0.000 1.174 51 A CB -1.802 17.404 19.000 0.343 0.000 1.222 51 A HN 2.438 nan 8.150 nan 0.000 0.676 52 S N -2.439 113.318 115.700 0.096 0.000 2.993 52 S HA 0.425 4.895 4.470 -0.000 0.000 0.257 52 S C 0.095 174.658 174.600 -0.061 0.000 0.997 52 S CA 0.754 58.978 58.200 0.039 0.000 1.191 52 S CB 0.043 63.267 63.200 0.040 0.000 1.143 52 S HN 0.877 nan 8.310 nan 0.000 0.655 53 T N 3.737 118.178 114.554 -0.189 0.000 2.728 53 T HA 0.392 4.741 4.350 -0.000 0.000 0.296 53 T C -0.008 174.440 174.700 -0.419 0.000 0.940 53 T CA -0.452 61.423 62.100 -0.374 0.000 1.013 53 T CB 0.683 69.127 68.868 -0.707 0.000 0.912 53 T HN 0.280 nan 8.240 nan 0.000 0.484 54 R N 1.978 122.349 120.500 -0.215 0.000 2.442 54 R HA 0.500 4.840 4.340 -0.000 0.000 0.291 54 R C 0.653 176.882 176.300 -0.119 0.000 1.069 54 R CA -0.403 55.625 56.100 -0.119 0.000 1.022 54 R CB 0.471 30.754 30.300 -0.028 0.000 0.976 54 R HN 0.727 nan 8.270 nan 0.000 0.443 55 A N 2.538 125.341 122.820 -0.029 0.000 2.280 55 A HA 0.209 4.529 4.320 -0.000 0.000 0.268 55 A C 0.089 177.723 177.584 0.083 0.000 1.111 55 A CA -0.421 51.694 52.037 0.131 0.000 0.814 55 A CB 0.385 19.497 19.000 0.187 0.000 1.093 55 A HN 0.670 nan 8.150 nan 0.000 0.498 56 T N 0.569 115.186 114.554 0.105 0.000 2.934 56 T HA 0.397 4.747 4.350 -0.000 0.000 0.306 56 T C 1.398 176.124 174.700 0.044 0.000 1.042 56 T CA 1.495 63.634 62.100 0.066 0.000 1.145 56 T CB 0.268 69.173 68.868 0.062 0.000 0.982 56 T HN 2.040 nan 8.240 nan 0.000 0.544 57 G N 1.957 110.780 108.800 0.038 0.000 2.168 57 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.257 57 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.257 57 G C 0.138 175.054 174.900 0.027 0.000 0.997 57 G CA 0.052 45.172 45.100 0.032 0.000 0.708 57 G HN 0.765 nan 8.290 nan 0.000 0.520 58 V N 1.419 121.349 119.914 0.026 0.000 2.370 58 V HA 0.430 4.549 4.120 -0.000 0.000 0.279 58 V C -1.179 174.983 176.094 0.114 0.000 1.029 58 V CA -1.567 60.741 62.300 0.013 0.000 0.870 58 V CB 1.557 33.351 31.823 -0.049 0.000 0.984 58 V HN 0.146 nan 8.190 nan 0.000 0.451 59 P HA 0.057 nan 4.420 nan 0.000 0.267 59 P C 0.577 178.023 177.300 0.242 0.000 1.201 59 P CA 0.065 63.319 63.100 0.257 0.000 0.775 59 P CB 0.659 32.570 31.700 0.351 0.000 0.854 60 A N 3.152 126.036 122.820 0.108 0.000 2.168 60 A HA -0.154 4.166 4.320 -0.000 0.000 0.215 60 A C 1.864 179.450 177.584 0.003 0.000 1.152 60 A CA 0.912 52.981 52.037 0.054 0.000 0.716 60 A CB -0.713 18.298 19.000 0.019 0.000 0.794 60 A HN 0.650 nan 8.150 nan 0.000 0.465 61 R N -1.443 119.020 120.500 -0.062 0.000 2.148 61 R HA 0.015 4.354 4.340 -0.000 0.000 0.227 61 R C -0.408 175.710 176.300 -0.304 0.000 1.103 61 R CA 0.446 56.410 56.100 -0.226 0.000 0.983 61 R CB -0.570 29.516 30.300 -0.357 0.000 0.874 61 R HN 0.363 nan 8.270 nan 0.000 0.451 62 F N 1.778 121.686 119.950 -0.070 0.000 2.472 62 F HA 0.213 4.740 4.527 -0.000 0.000 0.364 62 F C 0.495 176.229 175.800 -0.110 0.000 1.090 62 F CA -0.116 57.823 58.000 -0.102 0.000 1.188 62 F CB 1.318 40.284 39.000 -0.057 0.000 1.105 62 F HN -0.073 nan 8.300 nan 0.000 0.536 63 S N 2.627 118.318 115.700 -0.015 0.000 2.557 63 S HA 0.764 5.234 4.470 -0.000 0.000 0.291 63 S C -0.221 174.322 174.600 -0.095 0.000 1.116 63 S CA -0.606 57.566 58.200 -0.047 0.000 0.992 63 S CB 1.040 64.200 63.200 -0.068 0.000 1.028 63 S HN 0.855 nan 8.310 nan 0.000 0.484 64 G N 1.652 110.432 108.800 -0.034 0.000 2.425 64 G HA2 0.630 4.590 3.960 -0.000 0.000 0.302 64 G HA3 0.630 4.590 3.960 -0.000 0.000 0.302 64 G C -0.654 174.286 174.900 0.065 0.000 1.159 64 G CA -0.433 44.683 45.100 0.027 0.000 0.865 64 G HN 0.940 nan 8.290 nan 0.000 0.515 65 S N -0.438 115.349 115.700 0.146 0.000 2.552 65 S HA 0.808 5.278 4.470 -0.000 0.000 0.272 65 S C -0.183 174.498 174.600 0.136 0.000 1.150 65 S CA 0.872 59.132 58.200 0.100 0.000 0.849 65 S CB 1.133 64.347 63.200 0.023 0.000 1.113 65 S HN 2.666 nan 8.310 nan 0.000 0.458 66 G N 1.329 110.124 108.800 -0.008 0.000 2.541 66 G HA2 0.423 4.383 3.960 -0.000 0.000 0.686 66 G HA3 0.423 4.383 3.960 -0.000 0.000 0.686 66 G C -0.570 174.096 174.900 -0.390 0.000 1.286 66 G CA 0.231 45.179 45.100 -0.253 0.000 0.894 66 G HN 2.368 nan 8.290 nan 0.000 0.575 67 S N -1.408 113.831 115.700 -0.769 0.000 2.586 67 S HA 0.871 5.341 4.470 -0.000 0.000 0.277 67 S C 1.014 175.346 174.600 -0.447 0.000 1.131 67 S CA 0.727 58.638 58.200 -0.482 0.000 0.848 67 S CB 1.232 64.353 63.200 -0.132 0.000 1.091 67 S HN 3.179 nan 8.310 nan 0.000 0.453 68 G N 1.744 110.492 108.800 -0.086 0.000 5.347 68 G HA2 0.048 4.008 3.960 -0.000 0.000 0.299 68 G HA3 0.048 4.008 3.960 -0.000 0.000 0.299 68 G C 0.732 175.694 174.900 0.102 0.000 1.492 68 G CA 1.361 46.458 45.100 -0.005 0.000 0.991 68 G HN 2.210 nan 8.290 nan 0.000 0.749 69 A N -0.839 121.966 122.820 -0.024 0.000 2.591 69 A HA 0.571 4.891 4.320 -0.000 0.000 0.204 69 A C 0.338 177.979 177.584 0.095 0.000 1.410 69 A CA 0.917 53.042 52.037 0.147 0.000 1.065 69 A CB 0.593 19.637 19.000 0.074 0.000 1.362 69 A HN 0.403 nan 8.150 nan 0.000 0.566 70 E N -0.068 119.970 120.200 -0.270 0.000 2.165 70 E HA 0.644 4.994 4.350 -0.000 0.000 0.266 70 E C -1.653 174.616 176.600 -0.553 0.000 0.889 70 E CA -0.135 56.147 56.400 -0.198 0.000 0.756 70 E CB 1.354 30.970 29.700 -0.141 0.000 1.131 70 E HN 0.284 nan 8.360 nan 0.000 0.411 71 F N -0.006 120.015 119.950 0.119 0.000 2.640 71 F HA 0.579 5.106 4.527 -0.000 0.000 0.324 71 F C 0.306 176.281 175.800 0.293 0.000 1.077 71 F CA -0.645 57.481 58.000 0.211 0.000 0.965 71 F CB 2.288 41.437 39.000 0.247 0.000 1.351 71 F HN 0.039 nan 8.300 nan 0.000 0.487 72 T N 1.914 116.761 114.554 0.488 0.000 2.982 72 T HA 0.522 4.872 4.350 -0.000 0.000 0.321 72 T C -2.083 172.520 174.700 -0.161 0.000 1.229 72 T CA -0.453 61.766 62.100 0.198 0.000 1.044 72 T CB 2.021 70.921 68.868 0.053 0.000 1.184 72 T HN 0.478 nan 8.240 nan 0.000 0.477 73 L N 2.746 123.602 121.223 -0.612 0.000 2.333 73 L HA 0.797 5.137 4.340 -0.000 0.000 0.280 73 L C -0.646 175.916 176.870 -0.513 0.000 1.004 73 L CA 0.171 54.434 54.840 -0.961 0.000 0.820 73 L CB 1.730 42.701 42.059 -1.813 0.000 1.247 73 L HN 0.690 nan 8.230 nan 0.000 0.416 74 T N 6.266 120.598 114.554 -0.369 0.000 2.841 74 T HA 0.621 4.971 4.350 -0.000 0.000 0.283 74 T C -0.360 174.157 174.700 -0.306 0.000 1.000 74 T CA -0.156 61.775 62.100 -0.283 0.000 0.977 74 T CB 1.145 69.895 68.868 -0.197 0.000 0.979 74 T HN 0.423 nan 8.240 nan 0.000 0.446 75 I N 2.974 123.334 120.570 -0.350 0.000 2.437 75 I HA 0.184 4.354 4.170 -0.000 0.000 0.279 75 I C 1.475 177.389 176.117 -0.339 0.000 1.028 75 I CA -0.610 60.398 61.300 -0.486 0.000 1.142 75 I CB 1.579 39.265 38.000 -0.523 0.000 1.266 75 I HN 0.762 nan 8.210 nan 0.000 0.461 76 S N 2.298 117.818 115.700 -0.300 0.000 2.447 76 S HA -0.082 4.388 4.470 -0.000 0.000 0.233 76 S C 1.068 175.567 174.600 -0.169 0.000 1.006 76 S CA 0.580 58.660 58.200 -0.200 0.000 0.957 76 S CB 0.053 63.157 63.200 -0.160 0.000 0.773 76 S HN 0.548 nan 8.310 nan 0.000 0.507 77 S N 0.850 116.433 115.700 -0.195 0.000 2.204 77 S HA 0.432 4.902 4.470 -0.000 0.000 0.147 77 S C -0.591 173.925 174.600 -0.141 0.000 1.711 77 S CA -0.788 57.329 58.200 -0.139 0.000 1.274 77 S CB -0.262 62.871 63.200 -0.112 0.000 1.257 77 S HN 0.409 nan 8.310 nan 0.000 0.404 78 L N 3.930 125.071 121.223 -0.136 0.000 2.640 78 L HA 0.143 4.483 4.340 -0.000 0.000 0.280 78 L C 0.245 177.078 176.870 -0.061 0.000 1.229 78 L CA 1.536 56.313 54.840 -0.105 0.000 0.919 78 L CB 0.204 42.214 42.059 -0.081 0.000 1.168 78 L HN 0.617 nan 8.230 nan 0.000 0.496 79 Q N 2.523 122.304 119.800 -0.031 0.000 2.418 79 Q HA 0.371 4.711 4.340 -0.000 0.000 0.276 79 Q C 0.947 176.961 176.000 0.023 0.000 1.081 79 Q CA -0.658 55.141 55.803 -0.008 0.000 0.864 79 Q CB 1.588 30.328 28.738 0.004 0.000 1.384 79 Q HN 0.673 nan 8.270 nan 0.000 0.467 80 S N 1.184 116.891 115.700 0.011 0.000 2.356 80 S HA -0.150 4.320 4.470 -0.000 0.000 0.223 80 S C 1.276 175.924 174.600 0.079 0.000 1.032 80 S CA 1.482 59.692 58.200 0.017 0.000 1.005 80 S CB -0.111 63.076 63.200 -0.022 0.000 0.867 80 S HN 0.608 nan 8.310 nan 0.000 0.449 81 E N 1.420 121.667 120.200 0.078 0.000 2.510 81 E HA -0.122 4.228 4.350 -0.000 0.000 0.202 81 E C 0.150 176.848 176.600 0.163 0.000 1.072 81 E CA 0.616 57.081 56.400 0.110 0.000 0.883 81 E CB -0.420 29.334 29.700 0.089 0.000 0.818 81 E HN 0.438 nan 8.360 nan 0.000 0.548 82 D N 0.299 120.809 120.400 0.184 0.000 2.339 82 D HA 0.025 4.665 4.640 -0.000 0.000 0.217 82 D C -0.069 176.397 176.300 0.277 0.000 1.050 82 D CA -0.175 53.978 54.000 0.256 0.000 0.856 82 D CB -0.327 40.596 40.800 0.204 0.000 0.922 82 D HN 0.161 nan 8.370 nan 0.000 0.518 83 F N 1.715 121.740 119.950 0.125 0.000 2.543 83 F HA 0.327 4.854 4.527 -0.000 0.000 0.375 83 F C 0.192 176.051 175.800 0.099 0.000 1.075 83 F CA -0.110 57.960 58.000 0.117 0.000 1.225 83 F CB 0.374 39.403 39.000 0.049 0.000 1.099 83 F HN -0.037 nan 8.300 nan 0.000 0.561 84 A N 4.125 126.382 122.820 -0.939 0.000 2.415 84 A HA 0.567 4.887 4.320 -0.000 0.000 0.294 84 A C -1.955 175.248 177.584 -0.634 0.000 1.019 84 A CA -0.743 50.795 52.037 -0.832 0.000 0.603 84 A CB 0.419 19.059 19.000 -0.601 0.000 1.382 84 A HN 0.588 nan 8.150 nan 0.000 0.483 85 V N 0.907 120.512 119.914 -0.514 0.000 2.398 85 V HA 0.496 4.616 4.120 -0.000 0.000 0.286 85 V C -1.205 174.597 176.094 -0.486 0.000 1.026 85 V CA -0.190 61.884 62.300 -0.378 0.000 0.868 85 V CB 0.805 32.434 31.823 -0.323 0.000 0.982 85 V HN 0.662 nan 8.190 nan 0.000 0.443 86 Y N 4.147 124.313 120.300 -0.222 0.000 2.330 86 Y HA 0.609 5.159 4.550 -0.000 0.000 0.336 86 Y C -0.375 175.493 175.900 -0.052 0.000 1.036 86 Y CA -0.360 57.741 58.100 0.002 0.000 1.125 86 Y CB 1.336 39.877 38.460 0.136 0.000 1.194 86 Y HN 0.527 nan 8.280 nan 0.000 0.469 87 Y N 1.790 122.337 120.300 0.412 0.000 2.429 87 Y HA 0.554 5.103 4.550 -0.000 0.000 0.342 87 Y C -0.018 176.060 175.900 0.298 0.000 1.004 87 Y CA -1.408 56.892 58.100 0.333 0.000 1.075 87 Y CB 1.482 40.086 38.460 0.240 0.000 1.214 87 Y HN 0.710 nan 8.280 nan 0.000 0.455 88 c N 2.030 120.710 118.600 0.132 0.000 2.435 88 c HA 0.806 5.376 4.570 -0.000 0.000 0.333 88 c C -0.802 173.230 174.090 -0.096 0.000 1.202 88 c CA -0.689 55.370 56.329 -0.449 0.000 1.830 88 c CB 1.318 43.112 42.510 -1.194 0.000 2.326 88 c HN 0.876 nan 8.230 nan 0.000 0.507 89 Q N 2.111 121.783 119.800 -0.212 0.000 2.305 89 Q HA 0.496 4.836 4.340 -0.000 0.000 0.271 89 Q C -1.319 174.464 176.000 -0.362 0.000 1.046 89 Q CA -0.038 55.591 55.803 -0.290 0.000 0.798 89 Q CB 2.287 30.811 28.738 -0.357 0.000 1.286 89 Q HN 0.982 nan 8.270 nan 0.000 0.435 90 Q N 2.220 121.786 119.800 -0.390 0.000 2.235 90 Q HA 0.451 4.790 4.340 -0.000 0.000 0.256 90 Q C -1.306 174.445 176.000 -0.415 0.000 0.951 90 Q CA -0.338 55.187 55.803 -0.463 0.000 0.890 90 Q CB 0.908 29.433 28.738 -0.356 0.000 1.279 90 Q HN 0.617 nan 8.270 nan 0.000 0.444 91 Y N 0.145 120.127 120.300 -0.531 0.000 2.810 91 Y HA 0.461 5.011 4.550 -0.000 0.000 0.272 91 Y C -0.493 175.123 175.900 -0.474 0.000 0.938 91 Y CA -0.808 56.647 58.100 -1.075 0.000 1.129 91 Y CB -0.332 37.192 38.460 -1.559 0.000 1.192 91 Y HN 0.817 nan 8.280 nan 0.000 0.630 92 N N 1.387 119.969 118.700 -0.197 0.000 2.294 92 N HA -0.054 4.686 4.740 -0.000 0.000 0.186 92 N C -0.372 175.230 175.510 0.153 0.000 1.107 92 N CA 0.258 53.284 53.050 -0.040 0.000 0.884 92 N CB 0.390 38.810 38.487 -0.111 0.000 1.030 92 N HN 0.677 nan 8.380 nan 0.000 0.482 93 N N -0.070 118.774 118.700 0.240 0.000 2.463 93 N HA -0.032 4.708 4.740 -0.000 0.000 0.270 93 N C -0.825 174.902 175.510 0.361 0.000 1.205 93 N CA -0.131 53.068 53.050 0.248 0.000 0.974 93 N CB 0.532 39.112 38.487 0.155 0.000 1.197 93 N HN 0.157 nan 8.380 nan 0.000 0.504 94 W N 1.381 122.728 121.300 0.078 0.000 2.183 94 W HA 0.312 4.972 4.660 -0.000 0.000 0.289 94 W C -1.052 175.474 176.519 0.011 0.000 1.029 94 W CA -0.484 56.888 57.345 0.045 0.000 1.264 94 W CB -0.105 29.388 29.460 0.055 0.000 1.232 94 W HN 0.851 nan 8.180 nan 0.000 0.311 95 R N 3.643 123.778 120.500 -0.608 0.000 2.411 95 R HA -0.139 4.201 4.340 -0.000 0.000 0.295 95 R C -1.274 174.951 176.300 -0.125 0.000 1.023 95 R CA -0.069 55.825 56.100 -0.343 0.000 0.593 95 R CB -1.941 28.241 30.300 -0.197 0.000 1.593 95 R HN 0.174 nan 8.270 nan 0.000 0.366 96 Y N 0.507 120.757 120.300 -0.084 0.000 2.357 96 Y HA 0.402 4.952 4.550 -0.000 0.000 0.340 96 Y C 1.629 177.441 175.900 -0.147 0.000 1.260 96 Y CA -0.133 57.898 58.100 -0.115 0.000 1.425 96 Y CB 0.642 39.025 38.460 -0.128 0.000 1.326 96 Y HN 0.357 nan 8.280 nan 0.000 0.580 97 T N -1.224 113.313 114.554 -0.028 0.000 2.903 97 T HA 0.757 5.107 4.350 -0.000 0.000 0.299 97 T C -1.170 173.411 174.700 -0.199 0.000 1.093 97 T CA -0.922 61.146 62.100 -0.053 0.000 1.002 97 T CB 1.365 70.238 68.868 0.008 0.000 1.127 97 T HN 0.224 nan 8.240 nan 0.000 0.488 98 F N 0.216 120.171 119.950 0.009 0.000 2.507 98 F HA 0.722 5.249 4.527 -0.000 0.000 0.327 98 F C 1.209 177.030 175.800 0.034 0.000 1.068 98 F CA -0.442 57.562 58.000 0.007 0.000 0.965 98 F CB 1.836 40.812 39.000 -0.040 0.000 1.192 98 F HN 1.027 nan 8.300 nan 0.000 0.476 99 G N 0.251 109.220 108.800 0.281 0.000 2.580 99 G HA2 0.241 4.201 3.960 -0.000 0.000 0.278 99 G HA3 0.241 4.201 3.960 -0.000 0.000 0.278 99 G C -0.003 175.088 174.900 0.318 0.000 1.212 99 G CA -0.432 44.792 45.100 0.207 0.000 0.939 99 G HN 0.511 nan 8.290 nan 0.000 0.513 100 Q N -0.063 119.882 119.800 0.241 0.000 2.282 100 Q HA 0.219 4.559 4.340 -0.000 0.000 0.205 100 Q C 1.257 177.411 176.000 0.257 0.000 0.915 100 Q CA 0.549 56.516 55.803 0.274 0.000 0.949 100 Q CB -0.112 28.725 28.738 0.165 0.000 1.035 100 Q HN 1.124 nan 8.270 nan 0.000 0.484 101 G N 0.596 109.476 108.800 0.133 0.000 2.819 101 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.682 101 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.682 101 G C -0.619 174.199 174.900 -0.136 0.000 1.481 101 G CA -0.340 44.535 45.100 -0.375 0.000 0.904 101 G HN 0.158 nan 8.290 nan 0.000 0.563 102 T N 0.894 115.377 114.554 -0.118 0.000 2.879 102 T HA 0.544 4.894 4.350 -0.000 0.000 0.290 102 T C 0.376 175.081 174.700 0.009 0.000 0.993 102 T CA -0.614 61.493 62.100 0.012 0.000 0.975 102 T CB 1.499 70.425 68.868 0.096 0.000 0.981 102 T HN 0.774 nan 8.240 nan 0.000 0.439 103 R N 3.015 123.528 120.500 0.022 0.000 2.298 103 R HA 0.462 4.802 4.340 -0.000 0.000 0.310 103 R C -0.849 175.513 176.300 0.103 0.000 1.068 103 R CA -0.682 55.436 56.100 0.031 0.000 0.957 103 R CB 0.231 30.584 30.300 0.088 0.000 1.003 103 R HN 0.367 nan 8.270 nan 0.000 0.454 104 L N 4.639 125.921 121.223 0.099 0.000 2.283 104 L HA 0.320 4.660 4.340 -0.000 0.000 0.281 104 L C -0.561 176.488 176.870 0.299 0.000 1.033 104 L CA -0.010 54.926 54.840 0.161 0.000 0.848 104 L CB 1.169 43.321 42.059 0.155 0.000 1.226 104 L HN 0.688 nan 8.230 nan 0.000 0.429 105 E N 4.575 124.977 120.200 0.338 0.000 2.249 105 E HA 0.270 4.620 4.350 -0.000 0.000 0.280 105 E C -0.731 176.023 176.600 0.256 0.000 1.016 105 E CA -0.846 55.805 56.400 0.418 0.000 0.830 105 E CB 0.906 30.832 29.700 0.377 0.000 1.081 105 E HN 0.504 nan 8.360 nan 0.000 0.395 106 I N 4.894 125.581 120.570 0.195 0.000 2.363 106 I HA 0.071 4.241 4.170 -0.000 0.000 0.292 106 I C 0.614 176.704 176.117 -0.045 0.000 1.075 106 I CA 0.119 61.449 61.300 0.049 0.000 1.333 106 I CB 0.454 38.446 38.000 -0.014 0.000 1.415 106 I HN 0.545 nan 8.210 nan 0.000 0.502 107 K N 7.752 128.150 120.400 -0.003 0.000 2.278 107 K HA 0.109 4.429 4.320 -0.000 0.000 0.237 107 K C 0.655 177.142 176.600 -0.187 0.000 1.229 107 K CA -0.360 55.929 56.287 0.003 0.000 1.155 107 K CB 0.109 32.674 32.500 0.108 0.000 1.590 107 K HN 0.595 nan 8.250 nan 0.000 0.290 108 R N -0.306 119.862 120.500 -0.554 0.000 2.783 108 R HA 0.154 4.494 4.340 -0.000 0.000 0.276 108 R C 0.221 176.337 176.300 -0.306 0.000 1.223 108 R CA -0.562 55.271 56.100 -0.444 0.000 1.173 108 R CB -0.369 29.617 30.300 -0.524 0.000 1.157 108 R HN 0.155 nan 8.270 nan 0.000 0.600 109 T N -1.801 112.666 114.554 -0.144 0.000 2.828 109 T HA 0.251 4.601 4.350 -0.000 0.000 0.290 109 T C 0.500 175.277 174.700 0.129 0.000 1.019 109 T CA -0.995 61.111 62.100 0.010 0.000 1.031 109 T CB 0.906 69.781 68.868 0.011 0.000 1.001 109 T HN 0.299 nan 8.240 nan 0.000 0.531 110 V N 1.436 121.472 119.914 0.204 0.000 2.655 110 V HA 0.481 4.601 4.120 -0.000 0.000 0.300 110 V C 0.660 176.901 176.094 0.246 0.000 1.044 110 V CA -0.078 62.396 62.300 0.290 0.000 1.095 110 V CB 0.160 32.097 31.823 0.189 0.000 0.952 110 V HN 1.239 nan 8.190 nan 0.000 0.485 111 A N 4.406 127.430 122.820 0.340 0.000 2.375 111 A HA 0.826 5.146 4.320 -0.000 0.000 0.295 111 A C -0.025 177.746 177.584 0.312 0.000 1.066 111 A CA -0.216 51.975 52.037 0.257 0.000 0.722 111 A CB 1.229 20.350 19.000 0.203 0.000 1.206 111 A HN 1.296 nan 8.150 nan 0.000 0.435 112 A N 4.115 127.072 122.820 0.228 0.000 2.425 112 A HA 0.680 5.000 4.320 -0.000 0.000 0.242 112 A C -2.225 175.414 177.584 0.092 0.000 1.077 112 A CA -1.063 51.089 52.037 0.193 0.000 0.781 112 A CB -0.270 18.804 19.000 0.122 0.000 1.020 112 A HN 0.601 nan 8.150 nan 0.000 0.494 113 P HA 0.272 nan 4.420 nan 0.000 0.282 113 P C -0.748 176.540 177.300 -0.019 0.000 1.249 113 P CA -0.297 62.790 63.100 -0.023 0.000 0.806 113 P CB 1.313 32.773 31.700 -0.401 0.000 0.984 114 S N 0.997 116.732 115.700 0.059 0.000 2.457 114 S HA 0.367 4.837 4.470 -0.000 0.000 0.289 114 S C 0.187 174.729 174.600 -0.096 0.000 1.163 114 S CA -0.599 57.577 58.200 -0.040 0.000 1.078 114 S CB 0.682 63.938 63.200 0.094 0.000 0.987 114 S HN 0.202 nan 8.310 nan 0.000 0.482 115 V N 4.098 123.813 119.914 -0.332 0.000 2.532 115 V HA 0.625 4.745 4.120 -0.000 0.000 0.295 115 V C -0.861 174.885 176.094 -0.580 0.000 1.041 115 V CA -0.516 61.619 62.300 -0.275 0.000 0.926 115 V CB 0.783 32.475 31.823 -0.218 0.000 0.992 115 V HN 0.781 nan 8.190 nan 0.000 0.457 116 F N 3.562 123.467 119.950 -0.074 0.000 2.581 116 F HA 0.619 5.146 4.527 -0.000 0.000 0.311 116 F C -0.344 175.331 175.800 -0.208 0.000 1.113 116 F CA -0.470 57.417 58.000 -0.188 0.000 0.935 116 F CB 1.859 40.719 39.000 -0.234 0.000 1.232 116 F HN 0.299 nan 8.300 nan 0.000 0.445 117 I N 3.007 123.514 120.570 -0.105 0.000 2.474 117 I HA 0.563 4.733 4.170 -0.000 0.000 0.294 117 I C -1.669 174.361 176.117 -0.144 0.000 1.005 117 I CA -0.688 60.629 61.300 0.029 0.000 1.113 117 I CB 1.234 39.338 38.000 0.174 0.000 1.289 117 I HN 0.450 nan 8.210 nan 0.000 0.436 118 F N 8.379 128.445 119.950 0.193 0.000 2.467 118 F HA 0.546 5.073 4.527 -0.000 0.000 0.336 118 F C -2.078 173.672 175.800 -0.083 0.000 1.123 118 F CA -2.023 55.998 58.000 0.035 0.000 0.964 118 F CB 1.432 40.452 39.000 0.033 0.000 1.136 118 F HN 0.277 nan 8.300 nan 0.000 0.447 119 P HA 0.286 nan 4.420 nan 0.000 0.276 119 P C -2.766 174.401 177.300 -0.221 0.000 1.261 119 P CA -1.772 61.003 63.100 -0.541 0.000 0.800 119 P CB 0.433 31.518 31.700 -1.024 0.000 1.066 120 P HA 0.079 nan 4.420 nan 0.000 0.275 120 P C 0.260 177.464 177.300 -0.160 0.000 1.227 120 P CA 0.097 63.049 63.100 -0.247 0.000 0.781 120 P CB 0.215 31.648 31.700 -0.445 0.000 0.906 121 S N 0.989 116.618 115.700 -0.118 0.000 2.608 121 S HA 0.113 4.583 4.470 -0.000 0.000 0.261 121 S C 0.661 175.222 174.600 -0.065 0.000 1.314 121 S CA -0.152 58.002 58.200 -0.077 0.000 0.992 121 S CB 0.429 63.588 63.200 -0.068 0.000 0.935 121 S HN 0.327 nan 8.310 nan 0.000 0.564 122 D N 0.123 120.502 120.400 -0.035 0.000 2.249 122 D HA -0.004 4.636 4.640 -0.000 0.000 0.205 122 D C 1.748 178.036 176.300 -0.020 0.000 0.962 122 D CA 0.828 54.819 54.000 -0.015 0.000 0.860 122 D CB -0.275 40.526 40.800 0.002 0.000 0.955 122 D HN 0.816 nan 8.370 nan 0.000 0.505 123 E N 0.676 120.860 120.200 -0.028 0.000 2.077 123 E HA -0.218 4.132 4.350 -0.000 0.000 0.193 123 E C 1.923 178.503 176.600 -0.034 0.000 0.989 123 E CA 0.798 57.182 56.400 -0.027 0.000 0.800 123 E CB 0.109 29.791 29.700 -0.030 0.000 0.746 123 E HN 0.239 nan 8.360 nan 0.000 0.452 124 Q N 0.372 120.141 119.800 -0.051 0.000 2.124 124 Q HA -0.158 4.182 4.340 -0.000 0.000 0.202 124 Q C 2.331 178.297 176.000 -0.057 0.000 0.977 124 Q CA 1.003 56.769 55.803 -0.062 0.000 0.850 124 Q CB -0.034 28.651 28.738 -0.089 0.000 0.901 124 Q HN 0.361 nan 8.270 nan 0.000 0.429 125 L N 0.516 121.707 121.223 -0.054 0.000 2.127 125 L HA -0.207 4.133 4.340 -0.000 0.000 0.211 125 L C 2.376 179.244 176.870 -0.004 0.000 1.089 125 L CA 1.338 56.161 54.840 -0.028 0.000 0.757 125 L CB -0.372 41.688 42.059 0.003 0.000 0.899 125 L HN 0.201 nan 8.230 nan 0.000 0.434 126 K N -0.261 120.135 120.400 -0.006 0.000 2.211 126 K HA -0.104 4.216 4.320 -0.000 0.000 0.204 126 K C 1.793 178.391 176.600 -0.004 0.000 1.047 126 K CA 1.294 57.581 56.287 0.000 0.000 0.935 126 K CB -0.111 32.387 32.500 -0.003 0.000 0.728 126 K HN 0.200 nan 8.250 nan 0.000 0.452 127 S N -0.052 115.640 115.700 -0.013 0.000 2.701 127 S HA 0.082 4.552 4.470 -0.000 0.000 0.220 127 S C 1.133 175.726 174.600 -0.011 0.000 0.954 127 S CA 0.518 58.709 58.200 -0.015 0.000 0.936 127 S CB 0.365 63.550 63.200 -0.024 0.000 0.777 127 S HN 0.590 nan 8.310 nan 0.000 0.518 128 G N 1.650 110.448 108.800 -0.003 0.000 2.175 128 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.265 128 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.265 128 G C 0.237 175.136 174.900 -0.001 0.000 0.979 128 G CA 0.743 45.846 45.100 0.006 0.000 0.663 128 G HN 0.679 nan 8.290 nan 0.000 0.533 129 T N -1.088 113.451 114.554 -0.025 0.000 2.893 129 T HA 0.807 5.157 4.350 -0.000 0.000 0.293 129 T C -0.413 174.228 174.700 -0.099 0.000 1.027 129 T CA 0.670 62.742 62.100 -0.047 0.000 0.988 129 T CB 1.642 70.482 68.868 -0.047 0.000 1.043 129 T HN 1.686 nan 8.240 nan 0.000 0.461 130 A N 2.904 125.636 122.820 -0.147 0.000 2.330 130 A HA 0.741 5.061 4.320 -0.000 0.000 0.313 130 A C -0.330 177.089 177.584 -0.274 0.000 1.124 130 A CA -0.667 51.193 52.037 -0.295 0.000 0.774 130 A CB 1.459 20.126 19.000 -0.555 0.000 1.198 130 A HN 0.748 nan 8.150 nan 0.000 0.465 131 S N 1.104 116.649 115.700 -0.259 0.000 2.456 131 S HA 0.527 4.997 4.470 -0.000 0.000 0.316 131 S C -0.447 174.033 174.600 -0.199 0.000 1.089 131 S CA -0.471 57.607 58.200 -0.204 0.000 1.101 131 S CB 1.328 64.446 63.200 -0.135 0.000 0.995 131 S HN 0.600 nan 8.310 nan 0.000 0.468 132 V N 4.166 123.952 119.914 -0.213 0.000 2.347 132 V HA 0.418 4.538 4.120 -0.000 0.000 0.280 132 V C -0.198 175.950 176.094 0.091 0.000 1.021 132 V CA -0.679 61.578 62.300 -0.072 0.000 0.847 132 V CB 1.301 33.042 31.823 -0.137 0.000 0.990 132 V HN 0.651 nan 8.190 nan 0.000 0.444 133 V N 4.390 124.488 119.914 0.306 0.000 2.398 133 V HA 0.409 4.529 4.120 -0.000 0.000 0.286 133 V C 0.033 176.503 176.094 0.626 0.000 1.026 133 V CA -0.393 62.160 62.300 0.421 0.000 0.868 133 V CB 1.627 33.595 31.823 0.242 0.000 0.982 133 V HN 1.014 nan 8.190 nan 0.000 0.443 134 c N 6.847 125.808 118.600 0.602 0.000 2.456 134 c HA 0.765 5.335 4.570 -0.000 0.000 0.325 134 c C -0.620 173.657 174.090 0.312 0.000 1.217 134 c CA -0.563 55.978 56.329 0.353 0.000 1.687 134 c CB 0.752 43.254 42.510 -0.013 0.000 2.270 134 c HN 0.945 nan 8.230 nan 0.000 0.499 135 L N 5.637 127.039 121.223 0.299 0.000 2.410 135 L HA 0.663 5.003 4.340 -0.000 0.000 0.270 135 L C -1.730 175.297 176.870 0.261 0.000 0.983 135 L CA -0.599 54.426 54.840 0.309 0.000 0.822 135 L CB 1.706 44.016 42.059 0.419 0.000 1.285 135 L HN 0.604 nan 8.230 nan 0.000 0.409 136 L N 4.837 126.194 121.223 0.224 0.000 2.295 136 L HA 0.444 4.784 4.340 -0.000 0.000 0.281 136 L C -0.214 176.894 176.870 0.396 0.000 1.018 136 L CA -0.087 54.860 54.840 0.177 0.000 0.841 136 L CB 0.995 43.021 42.059 -0.055 0.000 1.218 136 L HN 0.510 nan 8.230 nan 0.000 0.424 137 N N 2.574 121.496 118.700 0.370 0.000 2.443 137 N HA 0.331 5.071 4.740 -0.000 0.000 0.295 137 N C -0.531 175.168 175.510 0.314 0.000 1.076 137 N CA -0.284 52.969 53.050 0.338 0.000 0.919 137 N CB 0.779 39.460 38.487 0.322 0.000 1.176 137 N HN 0.370 nan 8.380 nan 0.000 0.487 138 N N 1.649 120.450 118.700 0.169 0.000 2.637 138 N HA -0.237 4.503 4.740 -0.000 0.000 0.287 138 N C -1.334 174.264 175.510 0.147 0.000 1.130 138 N CA 1.012 54.101 53.050 0.066 0.000 0.764 138 N CB -1.373 37.153 38.487 0.065 0.000 0.935 138 N HN 0.469 nan 8.380 nan 0.000 0.558 139 F N -1.097 118.877 119.950 0.040 0.000 2.640 139 F HA 0.844 5.371 4.527 -0.000 0.000 0.324 139 F C -0.704 175.214 175.800 0.197 0.000 1.077 139 F CA -1.434 56.569 58.000 0.006 0.000 0.965 139 F CB 1.513 40.325 39.000 -0.312 0.000 1.351 139 F HN 0.065 nan 8.300 nan 0.000 0.487 140 Y N 1.797 122.319 120.300 0.370 0.000 2.474 140 Y HA 0.498 5.048 4.550 -0.000 0.000 0.326 140 Y C -2.949 173.269 175.900 0.529 0.000 1.160 140 Y CA -2.061 56.264 58.100 0.376 0.000 1.056 140 Y CB 2.437 40.980 38.460 0.139 0.000 1.330 140 Y HN 0.549 nan 8.280 nan 0.000 0.447 141 P HA 0.112 nan 4.420 nan 0.000 0.282 141 P C 0.108 177.415 177.300 0.012 0.000 1.286 141 P CA 0.028 62.702 63.100 -0.709 0.000 0.777 141 P CB 1.005 32.423 31.700 -0.470 0.000 1.184 142 R N -0.287 120.092 120.500 -0.202 0.000 2.148 142 R HA -0.090 4.249 4.340 -0.000 0.000 0.227 142 R C 0.065 176.410 176.300 0.075 0.000 1.103 142 R CA 0.916 56.832 56.100 -0.306 0.000 0.983 142 R CB -0.376 29.414 30.300 -0.850 0.000 0.874 142 R HN 0.399 nan 8.270 nan 0.000 0.451 143 E N 0.722 120.951 120.200 0.048 0.000 2.493 143 E HA 0.169 4.519 4.350 -0.000 0.000 0.255 143 E C -0.964 175.726 176.600 0.150 0.000 0.999 143 E CA 0.752 57.186 56.400 0.057 0.000 0.934 143 E CB 1.200 30.894 29.700 -0.010 0.000 0.940 143 E HN 0.406 nan 8.360 nan 0.000 0.473 144 A N 3.538 126.397 122.820 0.065 0.000 2.540 144 A HA 0.542 4.862 4.320 -0.000 0.000 0.297 144 A C -1.048 176.510 177.584 -0.042 0.000 1.056 144 A CA -0.889 51.138 52.037 -0.018 0.000 0.700 144 A CB 1.377 20.238 19.000 -0.233 0.000 1.280 144 A HN 0.402 nan 8.150 nan 0.000 0.398 145 K N 1.917 122.280 120.400 -0.062 0.000 2.274 145 K HA 0.664 4.983 4.320 -0.000 0.000 0.262 145 K C -1.541 175.008 176.600 -0.085 0.000 0.961 145 K CA -0.408 55.847 56.287 -0.052 0.000 0.833 145 K CB 1.575 34.051 32.500 -0.041 0.000 1.102 145 K HN 0.476 nan 8.250 nan 0.000 0.436 146 V N 4.006 123.877 119.914 -0.070 0.000 2.409 146 V HA 0.254 4.374 4.120 -0.000 0.000 0.291 146 V C -0.716 175.313 176.094 -0.108 0.000 1.020 146 V CA -0.770 61.451 62.300 -0.132 0.000 0.848 146 V CB 1.407 33.161 31.823 -0.115 0.000 0.990 146 V HN 0.725 nan 8.190 nan 0.000 0.430 147 Q N 3.461 123.156 119.800 -0.175 0.000 2.333 147 Q HA 0.477 4.817 4.340 -0.000 0.000 0.268 147 Q C -1.584 174.326 176.000 -0.149 0.000 1.007 147 Q CA -0.237 55.514 55.803 -0.087 0.000 0.810 147 Q CB 1.432 30.134 28.738 -0.059 0.000 1.264 147 Q HN 0.660 nan 8.270 nan 0.000 0.452 148 W N 3.362 124.667 121.300 0.009 0.000 2.417 148 W HA 0.544 5.204 4.660 -0.000 0.000 0.317 148 W C -0.141 176.372 176.519 -0.010 0.000 1.121 148 W CA -0.455 56.901 57.345 0.018 0.000 1.208 148 W CB 1.306 30.792 29.460 0.043 0.000 1.253 148 W HN 0.307 nan 8.180 nan 0.000 0.533 149 K N 2.326 122.865 120.400 0.232 0.000 2.507 149 K HA 0.537 4.857 4.320 -0.000 0.000 0.251 149 K C -1.489 175.114 176.600 0.005 0.000 0.943 149 K CA -0.960 55.373 56.287 0.077 0.000 0.794 149 K CB 2.423 34.924 32.500 0.001 0.000 1.188 149 K HN 0.126 nan 8.250 nan 0.000 0.428 150 V N 3.368 123.213 119.914 -0.115 0.000 2.334 150 V HA 0.130 4.250 4.120 -0.000 0.000 0.281 150 V C -0.453 175.453 176.094 -0.315 0.000 1.016 150 V CA -0.691 61.390 62.300 -0.365 0.000 0.832 150 V CB 1.093 32.626 31.823 -0.484 0.000 0.999 150 V HN 0.873 nan 8.190 nan 0.000 0.439 151 D N 4.637 124.861 120.400 -0.293 0.000 2.697 151 D HA -0.197 4.443 4.640 -0.000 0.000 0.238 151 D C 0.918 177.154 176.300 -0.107 0.000 1.152 151 D CA 0.963 54.865 54.000 -0.164 0.000 0.666 151 D CB -0.882 39.865 40.800 -0.088 0.000 1.037 151 D HN 0.858 nan 8.370 nan 0.000 0.423 152 N N -2.785 115.855 118.700 -0.099 0.000 2.765 152 N HA -0.252 4.488 4.740 -0.000 0.000 0.248 152 N C 0.189 175.668 175.510 -0.051 0.000 1.063 152 N CA 1.455 54.467 53.050 -0.063 0.000 0.862 152 N CB -1.081 37.376 38.487 -0.050 0.000 1.145 152 N HN 0.631 nan 8.380 nan 0.000 0.581 153 A N 1.029 123.808 122.820 -0.068 0.000 2.279 153 A HA 0.402 4.722 4.320 -0.000 0.000 0.306 153 A C 0.633 178.200 177.584 -0.028 0.000 1.300 153 A CA -0.405 51.602 52.037 -0.050 0.000 0.925 153 A CB 0.489 19.445 19.000 -0.072 0.000 1.152 153 A HN 0.289 nan 8.150 nan 0.000 0.544 154 L N 3.947 125.167 121.223 -0.005 0.000 2.600 154 L HA 0.086 4.426 4.340 -0.000 0.000 0.278 154 L C -0.161 176.730 176.870 0.035 0.000 1.139 154 L CA 0.318 55.172 54.840 0.023 0.000 0.933 154 L CB 0.009 42.079 42.059 0.018 0.000 1.266 154 L HN 0.692 nan 8.230 nan 0.000 0.471 155 Q N 3.334 123.174 119.800 0.066 0.000 2.417 155 Q HA 0.372 4.712 4.340 -0.000 0.000 0.241 155 Q C -0.514 175.530 176.000 0.074 0.000 1.008 155 Q CA -0.023 55.816 55.803 0.060 0.000 0.901 155 Q CB 1.281 30.063 28.738 0.073 0.000 1.259 155 Q HN 0.677 nan 8.270 nan 0.000 0.489 156 S N -1.295 114.433 115.700 0.046 0.000 2.548 156 S HA 0.501 4.970 4.470 -0.000 0.000 0.278 156 S C 0.087 174.704 174.600 0.028 0.000 1.150 156 S CA -0.203 58.025 58.200 0.047 0.000 0.907 156 S CB 1.732 64.956 63.200 0.040 0.000 1.108 156 S HN 0.849 nan 8.310 nan 0.000 0.459 157 G N 2.294 111.113 108.800 0.031 0.000 2.155 157 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.257 157 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.257 157 G C 0.013 174.914 174.900 0.002 0.000 0.983 157 G CA 0.571 45.681 45.100 0.018 0.000 0.676 157 G HN 0.940 nan 8.290 nan 0.000 0.528 158 N N -0.428 118.264 118.700 -0.013 0.000 2.299 158 N HA 0.356 5.096 4.740 -0.000 0.000 0.246 158 N C 0.093 175.544 175.510 -0.099 0.000 1.254 158 N CA 0.527 53.548 53.050 -0.049 0.000 0.879 158 N CB 0.229 38.683 38.487 -0.055 0.000 1.214 158 N HN 0.911 nan 8.380 nan 0.000 0.510 159 S N -1.065 114.600 115.700 -0.058 0.000 2.569 159 S HA 0.607 5.077 4.470 -0.000 0.000 0.280 159 S C -1.002 173.612 174.600 0.023 0.000 1.111 159 S CA -0.714 57.447 58.200 -0.064 0.000 0.887 159 S CB 2.575 65.756 63.200 -0.031 0.000 1.095 159 S HN 0.119 nan 8.310 nan 0.000 0.476 160 Q N 0.634 120.458 119.800 0.040 0.000 2.372 160 Q HA 0.460 4.800 4.340 -0.000 0.000 0.273 160 Q C -1.321 174.737 176.000 0.098 0.000 1.078 160 Q CA -0.609 55.228 55.803 0.058 0.000 0.806 160 Q CB 2.608 31.363 28.738 0.029 0.000 1.332 160 Q HN 0.890 nan 8.270 nan 0.000 0.435 161 E N 0.146 120.404 120.200 0.097 0.000 2.277 161 E HA 0.714 5.064 4.350 -0.000 0.000 0.266 161 E C -1.232 175.418 176.600 0.083 0.000 0.901 161 E CA -0.843 55.623 56.400 0.111 0.000 0.782 161 E CB 2.289 32.063 29.700 0.123 0.000 1.228 161 E HN 0.310 nan 8.360 nan 0.000 0.424 162 S N 1.305 117.058 115.700 0.088 0.000 2.541 162 S HA 0.520 4.990 4.470 -0.000 0.000 0.280 162 S C -1.284 173.366 174.600 0.082 0.000 1.112 162 S CA -0.616 57.626 58.200 0.071 0.000 0.925 162 S CB 1.550 64.785 63.200 0.059 0.000 1.067 162 S HN 0.414 nan 8.310 nan 0.000 0.479 163 V N 3.887 123.841 119.914 0.066 0.000 2.604 163 V HA 0.563 4.682 4.120 -0.000 0.000 0.305 163 V C 0.653 176.787 176.094 0.067 0.000 1.043 163 V CA -0.739 61.602 62.300 0.067 0.000 0.888 163 V CB 1.751 33.584 31.823 0.017 0.000 0.995 163 V HN 1.053 nan 8.190 nan 0.000 0.429 164 T N 0.916 115.518 114.554 0.079 0.000 2.788 164 T HA 0.402 4.751 4.350 -0.000 0.000 0.287 164 T C -0.034 174.734 174.700 0.112 0.000 1.007 164 T CA -0.603 61.541 62.100 0.073 0.000 1.005 164 T CB 1.097 69.990 68.868 0.041 0.000 1.012 164 T HN 0.565 nan 8.240 nan 0.000 0.530 165 E N 0.482 120.729 120.200 0.078 0.000 2.349 165 E HA 0.122 4.472 4.350 -0.000 0.000 0.262 165 E C 0.142 176.622 176.600 -0.201 0.000 1.088 165 E CA -0.461 55.971 56.400 0.052 0.000 0.899 165 E CB 0.851 30.653 29.700 0.171 0.000 1.044 165 E HN 0.760 nan 8.360 nan 0.000 0.420 166 Q N 1.565 120.971 119.800 -0.657 0.000 2.320 166 Q HA -0.139 4.200 4.340 -0.000 0.000 0.311 166 Q C -0.635 174.995 176.000 -0.617 0.000 1.083 166 Q CA 0.390 55.576 55.803 -1.029 0.000 1.001 166 Q CB 0.273 28.142 28.738 -1.448 0.000 1.074 166 Q HN 0.307 nan 8.270 nan 0.000 0.379 167 D N 1.846 121.989 120.400 -0.430 0.000 2.488 167 D HA -0.031 4.609 4.640 -0.000 0.000 0.238 167 D C 0.194 176.412 176.300 -0.137 0.000 1.138 167 D CA 0.447 54.318 54.000 -0.213 0.000 0.873 167 D CB 0.849 41.541 40.800 -0.180 0.000 1.183 167 D HN 0.539 nan 8.370 nan 0.000 0.458 168 S N 2.033 117.713 115.700 -0.033 0.000 2.522 168 S HA -0.033 4.437 4.470 -0.000 0.000 0.227 168 S C 1.391 175.994 174.600 0.003 0.000 0.986 168 S CA 0.348 58.566 58.200 0.030 0.000 0.929 168 S CB 0.102 63.343 63.200 0.068 0.000 0.769 168 S HN 0.416 nan 8.310 nan 0.000 0.529 169 K N 1.411 121.794 120.400 -0.028 0.000 2.240 169 K HA 0.095 4.415 4.320 -0.000 0.000 0.202 169 K C 0.816 177.387 176.600 -0.049 0.000 1.053 169 K CA 1.155 57.426 56.287 -0.027 0.000 0.973 169 K CB -0.271 32.217 32.500 -0.021 0.000 0.924 169 K HN 0.454 nan 8.250 nan 0.000 0.477 170 D N -1.212 119.141 120.400 -0.079 0.000 2.469 170 D HA 0.116 4.756 4.640 -0.000 0.000 0.215 170 D C -0.184 176.018 176.300 -0.164 0.000 1.154 170 D CA -0.124 53.817 54.000 -0.098 0.000 0.832 170 D CB 0.598 41.354 40.800 -0.073 0.000 1.008 170 D HN -0.148 nan 8.370 nan 0.000 0.506 171 S N -0.740 114.836 115.700 -0.207 0.000 3.445 171 S HA -0.202 4.268 4.470 -0.000 0.000 0.319 171 S C 0.613 174.966 174.600 -0.413 0.000 1.209 171 S CA 1.180 59.188 58.200 -0.320 0.000 0.934 171 S CB -2.487 60.524 63.200 -0.315 0.000 0.999 171 S HN 0.857 nan 8.310 nan 0.000 0.582 172 T N -1.328 113.018 114.554 -0.347 0.000 2.912 172 T HA 0.747 5.097 4.350 -0.000 0.000 0.280 172 T C -0.189 174.163 174.700 -0.580 0.000 0.989 172 T CA -0.582 61.317 62.100 -0.335 0.000 0.995 172 T CB 1.007 69.780 68.868 -0.159 0.000 1.077 172 T HN 0.147 nan 8.240 nan 0.000 0.531 173 Y N -0.635 119.381 120.300 -0.473 0.000 2.631 173 Y HA 0.685 5.235 4.550 -0.000 0.000 0.328 173 Y C 0.527 176.028 175.900 -0.665 0.000 1.118 173 Y CA -0.991 56.744 58.100 -0.608 0.000 1.206 173 Y CB 2.308 40.279 38.460 -0.815 0.000 1.337 173 Y HN 0.768 nan 8.280 nan 0.000 0.515 174 S N 1.348 116.956 115.700 -0.153 0.000 2.540 174 S HA 0.652 5.122 4.470 -0.000 0.000 0.275 174 S C -1.799 172.915 174.600 0.189 0.000 1.123 174 S CA -0.722 57.519 58.200 0.069 0.000 0.907 174 S CB 1.618 64.861 63.200 0.072 0.000 1.081 174 S HN 0.565 nan 8.310 nan 0.000 0.476 175 L N 2.774 124.211 121.223 0.357 0.000 2.401 175 L HA 0.819 5.159 4.340 -0.000 0.000 0.266 175 L C -0.818 176.182 176.870 0.217 0.000 0.991 175 L CA -0.312 54.694 54.840 0.278 0.000 0.818 175 L CB 1.965 44.237 42.059 0.356 0.000 1.321 175 L HN 0.769 nan 8.230 nan 0.000 0.413 176 S N 2.056 117.860 115.700 0.172 0.000 2.473 176 S HA 0.637 5.107 4.470 -0.000 0.000 0.307 176 S C -0.733 173.982 174.600 0.192 0.000 1.094 176 S CA -0.578 57.729 58.200 0.178 0.000 1.070 176 S CB 1.773 65.055 63.200 0.137 0.000 1.019 176 S HN 0.623 nan 8.310 nan 0.000 0.480 177 S N 2.222 118.081 115.700 0.265 0.000 2.498 177 S HA 0.643 5.113 4.470 -0.000 0.000 0.317 177 S C -0.857 174.008 174.600 0.441 0.000 1.090 177 S CA -0.427 57.990 58.200 0.361 0.000 1.089 177 S CB 0.874 64.344 63.200 0.449 0.000 0.997 177 S HN 0.801 nan 8.310 nan 0.000 0.470 178 T N 5.659 120.355 114.554 0.237 0.000 2.809 178 T HA 0.370 4.720 4.350 -0.000 0.000 0.296 178 T C -0.628 173.973 174.700 -0.166 0.000 1.015 178 T CA -0.389 61.753 62.100 0.070 0.000 0.954 178 T CB 0.773 69.657 68.868 0.026 0.000 0.950 178 T HN 0.566 nan 8.240 nan 0.000 0.450 179 L N 4.313 125.215 121.223 -0.535 0.000 2.290 179 L HA 0.545 4.885 4.340 -0.000 0.000 0.284 179 L C -0.104 176.527 176.870 -0.400 0.000 1.078 179 L CA 0.494 54.887 54.840 -0.745 0.000 0.815 179 L CB 0.737 41.922 42.059 -1.456 0.000 1.162 179 L HN 0.534 nan 8.230 nan 0.000 0.435 180 T N 6.636 121.036 114.554 -0.256 0.000 2.807 180 T HA 0.776 5.126 4.350 -0.000 0.000 0.279 180 T C -1.017 173.615 174.700 -0.112 0.000 0.993 180 T CA -0.362 61.639 62.100 -0.164 0.000 0.970 180 T CB 1.199 70.001 68.868 -0.110 0.000 0.950 180 T HN 0.522 nan 8.240 nan 0.000 0.441 181 L N -0.012 121.161 121.223 -0.084 0.000 2.671 181 L HA 0.797 5.137 4.340 -0.000 0.000 0.259 181 L C 0.118 176.992 176.870 0.007 0.000 1.021 181 L CA -1.327 53.505 54.840 -0.013 0.000 0.871 181 L CB 0.756 42.842 42.059 0.046 0.000 1.472 181 L HN 0.573 nan 8.230 nan 0.000 0.410 182 S N -0.645 115.081 115.700 0.043 0.000 2.572 182 S HA 0.208 4.678 4.470 -0.000 0.000 0.279 182 S C 0.939 175.595 174.600 0.094 0.000 1.341 182 S CA 0.210 58.439 58.200 0.048 0.000 1.043 182 S CB 0.777 64.008 63.200 0.051 0.000 0.887 182 S HN 0.970 nan 8.310 nan 0.000 0.516 183 K N 1.873 122.317 120.400 0.073 0.000 2.113 183 K HA -0.209 4.111 4.320 -0.000 0.000 0.208 183 K C 2.119 178.820 176.600 0.168 0.000 1.047 183 K CA 1.521 57.883 56.287 0.124 0.000 0.928 183 K CB -0.853 31.694 32.500 0.078 0.000 0.716 183 K HN 0.794 nan 8.250 nan 0.000 0.446 184 A N 1.385 124.272 122.820 0.110 0.000 1.877 184 A HA -0.203 4.116 4.320 -0.000 0.000 0.216 184 A C 1.863 179.517 177.584 0.117 0.000 1.186 184 A CA 2.020 54.112 52.037 0.092 0.000 0.620 184 A CB -0.701 18.335 19.000 0.060 0.000 0.822 184 A HN 0.419 nan 8.150 nan 0.000 0.443 185 D N -1.976 118.513 120.400 0.149 0.000 2.117 185 D HA -0.135 4.505 4.640 -0.000 0.000 0.197 185 D C 1.694 178.196 176.300 0.337 0.000 0.987 185 D CA 1.370 55.495 54.000 0.209 0.000 0.829 185 D CB -0.350 40.565 40.800 0.191 0.000 0.961 185 D HN 0.543 nan 8.370 nan 0.000 0.460 186 Y N 2.019 122.431 120.300 0.187 0.000 2.114 186 Y HA -0.169 4.381 4.550 -0.000 0.000 0.284 186 Y C 1.972 178.034 175.900 0.269 0.000 1.143 186 Y CA 1.756 59.999 58.100 0.239 0.000 1.135 186 Y CB -0.229 38.277 38.460 0.077 0.000 0.980 186 Y HN -0.004 nan 8.280 nan 0.000 0.499 187 E N 0.399 120.643 120.200 0.073 0.000 2.265 187 E HA -0.193 4.157 4.350 -0.000 0.000 0.196 187 E C 1.002 177.558 176.600 -0.074 0.000 0.996 187 E CA 1.257 57.627 56.400 -0.050 0.000 0.832 187 E CB -0.260 29.466 29.700 0.043 0.000 0.756 187 E HN 0.580 nan 8.360 nan 0.000 0.491 188 K N 0.731 121.085 120.400 -0.078 0.000 3.041 188 K HA 0.123 4.443 4.320 -0.000 0.000 0.243 188 K C -0.370 175.904 176.600 -0.544 0.000 1.167 188 K CA 0.065 56.208 56.287 -0.239 0.000 1.235 188 K CB 0.164 32.520 32.500 -0.239 0.000 1.205 188 K HN -0.027 nan 8.250 nan 0.000 0.448 189 H N -0.285 118.741 119.070 -0.073 0.000 3.064 189 H HA 0.161 4.717 4.556 -0.000 0.000 0.352 189 H C -0.564 174.668 175.328 -0.161 0.000 1.260 189 H CA -0.775 55.191 56.048 -0.136 0.000 1.160 189 H CB 2.318 31.984 29.762 -0.159 0.000 1.879 189 H HN 0.051 nan 8.280 nan 0.000 0.544 190 K N 0.533 120.880 120.400 -0.089 0.000 2.380 190 K HA 0.239 4.559 4.320 -0.000 0.000 0.200 190 K C -0.431 176.060 176.600 -0.182 0.000 1.201 190 K CA 0.529 56.765 56.287 -0.085 0.000 0.916 190 K CB 0.846 33.312 32.500 -0.055 0.000 1.187 190 K HN 0.217 nan 8.250 nan 0.000 0.498 191 V N 2.920 122.628 119.914 -0.342 0.000 2.347 191 V HA 0.361 4.481 4.120 -0.000 0.000 0.280 191 V C -1.259 174.466 176.094 -0.615 0.000 1.021 191 V CA -0.723 61.359 62.300 -0.363 0.000 0.847 191 V CB 0.752 32.450 31.823 -0.208 0.000 0.990 191 V HN 0.091 nan 8.190 nan 0.000 0.444 192 Y N 3.101 123.169 120.300 -0.387 0.000 2.335 192 Y HA 0.763 5.313 4.550 -0.000 0.000 0.338 192 Y C 0.397 176.190 175.900 -0.179 0.000 0.977 192 Y CA -0.433 57.494 58.100 -0.288 0.000 1.114 192 Y CB 1.977 40.139 38.460 -0.495 0.000 1.182 192 Y HN 0.705 nan 8.280 nan 0.000 0.463 193 A N 1.748 124.629 122.820 0.102 0.000 2.435 193 A HA 0.675 4.995 4.320 -0.000 0.000 0.304 193 A C -1.548 175.979 177.584 -0.095 0.000 1.064 193 A CA -0.724 51.320 52.037 0.011 0.000 0.727 193 A CB 1.253 20.222 19.000 -0.051 0.000 1.284 193 A HN 0.840 nan 8.150 nan 0.000 0.415 194 c N 1.985 120.413 118.600 -0.286 0.000 2.335 194 c HA 0.590 5.160 4.570 -0.000 0.000 0.318 194 c C -0.243 173.629 174.090 -0.363 0.000 1.150 194 c CA -0.402 55.562 56.329 -0.607 0.000 1.466 194 c CB -0.531 41.542 42.510 -0.727 0.000 2.024 194 c HN 0.842 nan 8.230 nan 0.000 0.429 195 E N 4.844 124.858 120.200 -0.311 0.000 2.046 195 E HA 0.376 4.726 4.350 -0.000 0.000 0.279 195 E C -0.793 175.688 176.600 -0.197 0.000 0.989 195 E CA -0.074 56.205 56.400 -0.201 0.000 0.798 195 E CB 1.156 30.774 29.700 -0.137 0.000 1.086 195 E HN 0.650 nan 8.360 nan 0.000 0.399 196 V N 3.807 123.611 119.914 -0.185 0.000 2.567 196 V HA 0.305 4.425 4.120 -0.000 0.000 0.289 196 V C 0.163 176.182 176.094 -0.125 0.000 1.049 196 V CA -0.244 61.952 62.300 -0.174 0.000 0.969 196 V CB 1.850 33.553 31.823 -0.199 0.000 0.995 196 V HN 0.650 nan 8.190 nan 0.000 0.471 197 T N 3.899 118.389 114.554 -0.108 0.000 2.881 197 T HA 0.592 4.942 4.350 -0.000 0.000 0.291 197 T C -1.149 173.540 174.700 -0.018 0.000 0.990 197 T CA -0.446 61.616 62.100 -0.063 0.000 0.976 197 T CB 0.892 69.725 68.868 -0.059 0.000 0.970 197 T HN 0.889 nan 8.240 nan 0.000 0.438 198 H N 0.854 119.847 119.070 -0.128 0.000 3.079 198 H HA 0.290 4.846 4.556 -0.000 0.000 0.356 198 H C 0.907 176.199 175.328 -0.060 0.000 1.221 198 H CA -0.521 55.455 56.048 -0.121 0.000 1.185 198 H CB 1.491 31.136 29.762 -0.195 0.000 1.882 198 H HN 0.498 nan 8.280 nan 0.000 0.543 199 Q N 2.317 121.770 119.800 -0.578 0.000 2.133 199 Q HA -0.146 4.194 4.340 -0.000 0.000 0.208 199 Q C 1.814 177.730 176.000 -0.140 0.000 0.991 199 Q CA 1.721 57.327 55.803 -0.329 0.000 0.867 199 Q CB -0.129 28.398 28.738 -0.353 0.000 0.911 199 Q HN 0.841 nan 8.270 nan 0.000 0.417 200 G N 0.355 109.138 108.800 -0.028 0.000 2.559 200 G HA2 -0.015 3.945 3.960 -0.000 0.000 0.216 200 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.216 200 G C 0.406 175.364 174.900 0.097 0.000 1.126 200 G CA 0.083 45.270 45.100 0.145 0.000 0.778 200 G HN 0.093 nan 8.290 nan 0.000 0.543 201 L N 1.576 122.840 121.223 0.068 0.000 2.272 201 L HA 0.184 4.524 4.340 -0.000 0.000 0.289 201 L C 1.841 178.709 176.870 -0.003 0.000 1.032 201 L CA -0.456 54.400 54.840 0.026 0.000 0.810 201 L CB 1.835 43.902 42.059 0.013 0.000 1.205 201 L HN 0.220 nan 8.230 nan 0.000 0.422 202 S N 1.423 117.119 115.700 -0.006 0.000 2.370 202 S HA -0.101 4.369 4.470 -0.000 0.000 0.226 202 S C 0.723 175.310 174.600 -0.021 0.000 1.033 202 S CA 0.861 59.053 58.200 -0.013 0.000 1.011 202 S CB -0.199 62.995 63.200 -0.011 0.000 0.852 202 S HN 0.726 nan 8.310 nan 0.000 0.457 203 S N -0.055 115.631 115.700 -0.024 0.000 2.550 203 S HA 0.628 5.098 4.470 -0.000 0.000 0.270 203 S C -3.511 171.066 174.600 -0.039 0.000 1.145 203 S CA -1.708 56.473 58.200 -0.031 0.000 0.852 203 S CB 0.836 64.019 63.200 -0.029 0.000 1.119 203 S HN 0.019 nan 8.310 nan 0.000 0.465 204 P HA 0.079 nan 4.420 nan 0.000 0.259 204 P C -0.934 176.324 177.300 -0.069 0.000 1.155 204 P CA 0.094 63.158 63.100 -0.060 0.000 0.759 204 P CB 0.169 31.833 31.700 -0.060 0.000 0.753 205 V N 4.736 124.599 119.914 -0.086 0.000 2.427 205 V HA 0.347 4.467 4.120 -0.000 0.000 0.286 205 V C 0.502 176.524 176.094 -0.119 0.000 1.034 205 V CA 0.039 62.281 62.300 -0.098 0.000 0.893 205 V CB 1.798 33.556 31.823 -0.108 0.000 0.982 205 V HN 0.498 nan 8.190 nan 0.000 0.452 206 T N 5.174 119.661 114.554 -0.111 0.000 2.863 206 T HA 0.581 4.931 4.350 -0.000 0.000 0.285 206 T C -0.611 174.021 174.700 -0.113 0.000 1.009 206 T CA -0.847 61.181 62.100 -0.121 0.000 0.989 206 T CB 1.614 70.423 68.868 -0.098 0.000 1.004 206 T HN 0.420 nan 8.240 nan 0.000 0.455 207 K N 1.747 122.076 120.400 -0.119 0.000 2.375 207 K HA 0.829 5.149 4.320 -0.000 0.000 0.249 207 K C -0.651 175.935 176.600 -0.024 0.000 0.942 207 K CA -0.730 55.509 56.287 -0.081 0.000 0.806 207 K CB 2.224 34.660 32.500 -0.106 0.000 1.227 207 K HN 0.893 nan 8.250 nan 0.000 0.430 208 S N 0.370 116.096 115.700 0.043 0.000 2.636 208 S HA 0.805 5.275 4.470 -0.000 0.000 0.268 208 S C -1.168 173.562 174.600 0.216 0.000 1.159 208 S CA -1.000 57.255 58.200 0.092 0.000 0.815 208 S CB 1.189 64.383 63.200 -0.010 0.000 1.130 208 S HN 0.527 nan 8.310 nan 0.000 0.471 209 F N -0.864 119.168 119.950 0.137 0.000 2.686 209 F HA 0.842 5.369 4.527 -0.000 0.000 0.311 209 F C -1.599 174.309 175.800 0.181 0.000 1.128 209 F CA -1.051 57.032 58.000 0.137 0.000 0.946 209 F CB 0.822 39.910 39.000 0.148 0.000 1.336 209 F HN 0.538 nan 8.300 nan 0.000 0.457 210 N N 0.983 119.872 118.700 0.315 0.000 2.400 210 N HA 0.332 5.072 4.740 -0.000 0.000 0.288 210 N C -1.121 174.627 175.510 0.396 0.000 1.024 210 N CA -0.849 52.318 53.050 0.195 0.000 0.894 210 N CB 1.639 40.199 38.487 0.122 0.000 1.173 210 N HN 0.699 nan 8.380 nan 0.000 0.487 211 R N 2.173 122.873 120.500 0.334 0.000 2.513 211 R HA 0.250 4.590 4.340 -0.000 0.000 0.333 211 R C 0.387 176.822 176.300 0.225 0.000 0.925 211 R CA 0.926 57.234 56.100 0.348 0.000 1.072 211 R CB -0.936 29.429 30.300 0.108 0.000 0.914 211 R HN 0.814 nan 8.270 nan 0.000 0.408 212 G N 0.000 108.948 108.800 0.247 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 45.192 45.100 0.153 0.000 0.502 212 G HN 0.000 nan 8.290 nan 0.000 0.925