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 2hqz_1_A DATA FIRST_RESID 2 DATA SEQUENCE SKGEELFTGV VPILVELDGD VNGHKFSVSG EGEGDATYGK HTLKFICTTG DATA SEQUENCE KLPVPWPTLV TTLXXXVQCF SRYPDHMKQH DFFKSAMPEG YVQERTIFFK DATA SEQUENCE DDGNYKTRAE VKFEGDTLVN RIELKGIDFK EDGNILGHKL EYNYNSHNVY DATA SEQUENCE IMADKQKNGI KVNFKIRHNI EDGSVQLADH YQQNTPIGDG PVLLPDNHYL DATA SEQUENCE STQSALSKDP NEKRDHMVLL EFVTAAGIT 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.585 174.600 -0.025 0.000 1.055 2 S CA 0.000 58.183 58.200 -0.028 0.000 1.107 2 S CB 0.000 63.175 63.200 -0.042 0.000 0.593 3 K N 0.568 120.949 120.400 -0.033 0.000 2.448 3 K HA 0.397 4.716 4.320 -0.001 0.000 0.278 3 K C 1.473 178.061 176.600 -0.021 0.000 1.009 3 K CA 1.674 57.941 56.287 -0.033 0.000 0.995 3 K CB -0.118 32.359 32.500 -0.038 0.000 0.917 3 K HN 1.656 nan 8.250 nan 0.000 0.481 4 G N 4.108 112.905 108.800 -0.006 0.000 3.909 4 G HA2 -0.368 3.591 3.960 -0.001 0.000 0.218 4 G HA3 -0.368 3.591 3.960 -0.001 0.000 0.218 4 G C 0.945 175.950 174.900 0.175 0.000 1.404 4 G CA 0.447 45.586 45.100 0.064 0.000 0.905 4 G HN 0.731 nan 8.290 nan 0.000 0.589 5 E N 2.011 122.269 120.200 0.096 0.000 2.160 5 E HA -0.198 4.151 4.350 -0.001 0.000 0.195 5 E C 2.412 179.110 176.600 0.165 0.000 0.991 5 E CA 1.998 58.475 56.400 0.129 0.000 0.810 5 E CB -0.344 29.363 29.700 0.011 0.000 0.742 5 E HN 0.841 nan 8.360 nan 0.000 0.466 6 E N 0.399 120.639 120.200 0.067 0.000 2.265 6 E HA -0.167 4.182 4.350 -0.001 0.000 0.196 6 E C 2.158 178.748 176.600 -0.016 0.000 0.996 6 E CA 0.678 57.090 56.400 0.020 0.000 0.832 6 E CB -0.438 29.249 29.700 -0.021 0.000 0.756 6 E HN 0.338 nan 8.360 nan 0.000 0.491 7 L N -0.385 120.802 121.223 -0.059 0.000 2.552 7 L HA 0.056 4.395 4.340 -0.001 0.000 0.227 7 L C 0.967 177.627 176.870 -0.349 0.000 1.146 7 L CA 0.454 55.111 54.840 -0.306 0.000 0.858 7 L CB -0.095 41.596 42.059 -0.615 0.000 0.969 7 L HN 0.087 nan 8.230 nan 0.000 0.451 8 F N -1.480 118.491 119.950 0.035 0.000 2.683 8 F HA 0.050 4.576 4.527 -0.001 0.000 0.306 8 F C 2.217 178.066 175.800 0.082 0.000 1.102 8 F CA 0.114 58.166 58.000 0.086 0.000 1.244 8 F CB -0.053 38.964 39.000 0.029 0.000 1.029 8 F HN -0.011 nan 8.300 nan 0.000 0.545 9 T N -2.580 112.070 114.554 0.161 0.000 3.035 9 T HA 0.215 4.564 4.350 -0.001 0.000 0.268 9 T C 1.196 175.963 174.700 0.112 0.000 1.109 9 T CA 0.814 62.981 62.100 0.111 0.000 1.119 9 T CB -0.213 68.692 68.868 0.060 0.000 0.900 9 T HN 0.192 nan 8.240 nan 0.000 0.503 10 G N 0.352 109.226 108.800 0.124 0.000 3.175 10 G HA2 0.565 4.525 3.960 -0.001 0.000 0.255 10 G HA3 0.565 4.525 3.960 -0.001 0.000 0.255 10 G C -1.131 173.873 174.900 0.173 0.000 1.352 10 G CA -0.804 44.374 45.100 0.131 0.000 1.037 10 G HN 0.197 nan 8.290 nan 0.000 0.556 11 V N 0.259 120.257 119.914 0.140 0.000 2.508 11 V HA 0.343 4.463 4.120 -0.001 0.000 0.281 11 V C -0.054 176.110 176.094 0.117 0.000 1.041 11 V CA -0.210 62.168 62.300 0.130 0.000 1.016 11 V CB 0.979 32.851 31.823 0.080 0.000 0.984 11 V HN 0.371 nan 8.190 nan 0.000 0.478 12 V N 7.944 127.948 119.914 0.151 0.000 2.448 12 V HA 0.396 4.515 4.120 -0.001 0.000 0.295 12 V C -2.272 173.861 176.094 0.065 0.000 1.025 12 V CA -2.031 60.369 62.300 0.166 0.000 0.859 12 V CB 1.999 34.028 31.823 0.343 0.000 0.988 12 V HN 0.733 nan 8.190 nan 0.000 0.431 13 P HA 0.354 nan 4.420 nan 0.000 0.271 13 P C -0.808 176.472 177.300 -0.032 0.000 1.218 13 P CA 0.109 63.199 63.100 -0.016 0.000 0.780 13 P CB 0.667 32.365 31.700 -0.003 0.000 0.901 14 I N 2.543 123.063 120.570 -0.084 0.000 2.509 14 I HA 0.407 4.576 4.170 -0.001 0.000 0.293 14 I C -0.215 175.859 176.117 -0.070 0.000 1.020 14 I CA -0.823 60.429 61.300 -0.080 0.000 1.088 14 I CB 1.664 39.578 38.000 -0.143 0.000 1.267 14 I HN 0.042 nan 8.210 nan 0.000 0.430 15 L N 6.278 127.477 121.223 -0.041 0.000 2.362 15 L HA 0.682 5.022 4.340 -0.001 0.000 0.275 15 L C -0.947 175.936 176.870 0.022 0.000 0.998 15 L CA -0.934 53.894 54.840 -0.021 0.000 0.820 15 L CB 2.234 44.286 42.059 -0.012 0.000 1.270 15 L HN 0.250 nan 8.230 nan 0.000 0.415 16 V N 2.100 122.054 119.914 0.067 0.000 2.540 16 V HA 0.522 4.641 4.120 -0.001 0.000 0.302 16 V C -0.592 175.592 176.094 0.149 0.000 1.035 16 V CA -0.652 61.738 62.300 0.149 0.000 0.873 16 V CB 2.096 34.112 31.823 0.321 0.000 0.992 16 V HN 0.630 nan 8.190 nan 0.000 0.428 17 E N 4.317 124.586 120.200 0.114 0.000 2.241 17 E HA 0.547 4.896 4.350 -0.001 0.000 0.263 17 E C -1.363 175.280 176.600 0.071 0.000 0.882 17 E CA -0.433 56.023 56.400 0.093 0.000 0.769 17 E CB 3.108 32.840 29.700 0.054 0.000 1.185 17 E HN 0.640 nan 8.360 nan 0.000 0.415 18 L N 2.417 123.680 121.223 0.067 0.000 2.386 18 L HA 0.530 4.869 4.340 -0.001 0.000 0.271 18 L C -1.314 175.512 176.870 -0.074 0.000 0.993 18 L CA -0.584 54.260 54.840 0.006 0.000 0.819 18 L CB 1.624 43.703 42.059 0.034 0.000 1.294 18 L HN 0.209 nan 8.230 nan 0.000 0.414 19 D N 3.593 123.906 120.400 -0.145 0.000 2.375 19 D HA 0.686 5.325 4.640 -0.001 0.000 0.247 19 D C -0.381 175.666 176.300 -0.422 0.000 1.061 19 D CA -0.025 53.824 54.000 -0.251 0.000 0.834 19 D CB 2.240 42.944 40.800 -0.160 0.000 1.247 19 D HN 0.756 nan 8.370 nan 0.000 0.489 20 G N 0.430 108.747 108.800 -0.806 0.000 2.574 20 G HA2 0.510 4.469 3.960 -0.001 0.000 0.299 20 G HA3 0.510 4.469 3.960 -0.001 0.000 0.299 20 G C -1.534 172.906 174.900 -0.767 0.000 1.298 20 G CA -0.508 43.978 45.100 -1.024 0.000 0.952 20 G HN 0.293 nan 8.290 nan 0.000 0.477 21 D N 0.218 120.409 120.400 -0.348 0.000 2.616 21 D HA 0.380 5.019 4.640 -0.001 0.000 0.238 21 D C -1.282 175.060 176.300 0.069 0.000 1.354 21 D CA -0.239 53.720 54.000 -0.068 0.000 0.970 21 D CB 1.909 42.671 40.800 -0.063 0.000 1.369 21 D HN 0.188 nan 8.370 nan 0.000 0.585 22 V N 4.651 124.689 119.914 0.208 0.000 2.350 22 V HA 0.307 4.426 4.120 -0.001 0.000 0.285 22 V C 0.367 176.597 176.094 0.227 0.000 1.014 22 V CA -0.767 61.648 62.300 0.192 0.000 0.831 22 V CB 1.096 32.961 31.823 0.071 0.000 1.000 22 V HN 0.680 nan 8.190 nan 0.000 0.433 23 N N 4.032 122.863 118.700 0.219 0.000 2.693 23 N HA -0.222 4.517 4.740 -0.001 0.000 0.249 23 N C 1.152 176.673 175.510 0.019 0.000 1.119 23 N CA 1.915 55.063 53.050 0.164 0.000 0.717 23 N CB -1.030 37.597 38.487 0.234 0.000 1.071 23 N HN 1.436 nan 8.380 nan 0.000 0.555 24 G N -2.152 106.653 108.800 0.008 0.000 2.195 24 G HA2 -0.309 3.651 3.960 -0.001 0.000 0.246 24 G HA3 -0.309 3.651 3.960 -0.001 0.000 0.246 24 G C -0.302 174.527 174.900 -0.119 0.000 0.984 24 G CA 0.235 45.287 45.100 -0.079 0.000 0.633 24 G HN 0.635 nan 8.290 nan 0.000 0.525 25 H N 1.703 120.810 119.070 0.062 0.000 2.864 25 H HA 0.325 4.880 4.556 -0.002 0.000 0.281 25 H C 0.463 175.888 175.328 0.162 0.000 1.093 25 H CA 0.249 56.346 56.048 0.081 0.000 1.453 25 H CB 0.591 30.382 29.762 0.049 0.000 1.462 25 H HN 0.309 nan 8.280 nan 0.000 0.480 26 K N 3.938 124.462 120.400 0.207 0.000 2.143 26 K HA 0.386 4.705 4.320 -0.001 0.000 0.272 26 K C -0.420 176.318 176.600 0.230 0.000 1.001 26 K CA -0.464 55.898 56.287 0.124 0.000 0.915 26 K CB 1.290 33.805 32.500 0.025 0.000 1.047 26 K HN 0.411 nan 8.250 nan 0.000 0.458 27 F N -2.355 117.576 119.950 -0.032 0.000 2.741 27 F HA 0.530 5.056 4.527 -0.002 0.000 0.311 27 F C -1.201 174.576 175.800 -0.038 0.000 1.149 27 F CA -0.993 56.982 58.000 -0.042 0.000 0.930 27 F CB 1.285 40.234 39.000 -0.086 0.000 1.312 27 F HN 0.233 nan 8.300 nan 0.000 0.450 28 S N 0.838 116.586 115.700 0.080 0.000 2.548 28 S HA 0.847 5.316 4.470 -0.001 0.000 0.286 28 S C -1.440 173.276 174.600 0.192 0.000 1.098 28 S CA -0.767 57.459 58.200 0.043 0.000 0.930 28 S CB 2.127 65.345 63.200 0.031 0.000 1.070 28 S HN 0.651 nan 8.310 nan 0.000 0.480 29 V N 2.009 122.035 119.914 0.186 0.000 2.709 29 V HA 0.656 4.775 4.120 -0.001 0.000 0.308 29 V C -0.571 175.680 176.094 0.261 0.000 1.062 29 V CA -0.591 61.883 62.300 0.290 0.000 0.901 29 V CB 2.206 34.241 31.823 0.354 0.000 1.003 29 V HN 0.886 nan 8.190 nan 0.000 0.425 30 S N 2.033 117.906 115.700 0.288 0.000 2.500 30 S HA 0.867 5.337 4.470 -0.001 0.000 0.301 30 S C 0.092 174.844 174.600 0.253 0.000 1.092 30 S CA -0.532 57.802 58.200 0.222 0.000 1.030 30 S CB 1.915 65.193 63.200 0.131 0.000 1.031 30 S HN 1.146 nan 8.310 nan 0.000 0.483 31 G N 1.280 110.188 108.800 0.180 0.000 2.563 31 G HA2 0.721 4.680 3.960 -0.001 0.000 0.302 31 G HA3 0.721 4.680 3.960 -0.001 0.000 0.302 31 G C -1.573 173.224 174.900 -0.172 0.000 1.301 31 G CA -0.701 44.319 45.100 -0.133 0.000 0.965 31 G HN 0.588 nan 8.290 nan 0.000 0.480 32 E N -0.595 119.436 120.200 -0.281 0.000 2.340 32 E HA 0.691 5.040 4.350 -0.001 0.000 0.273 32 E C -0.036 176.419 176.600 -0.241 0.000 0.891 32 E CA -0.744 55.539 56.400 -0.196 0.000 0.757 32 E CB 2.700 32.324 29.700 -0.126 0.000 1.231 32 E HN 0.921 nan 8.360 nan 0.000 0.439 33 G N 1.449 110.138 108.800 -0.185 0.000 2.435 33 G HA2 0.366 4.325 3.960 -0.001 0.000 0.228 33 G HA3 0.366 4.325 3.960 -0.001 0.000 0.228 33 G C -1.645 173.160 174.900 -0.158 0.000 1.198 33 G CA -0.562 44.431 45.100 -0.178 0.000 0.948 33 G HN 0.591 nan 8.290 nan 0.000 0.487 34 E N -1.405 118.687 120.200 -0.180 0.000 2.412 34 E HA 0.624 4.974 4.350 -0.001 0.000 0.279 34 E C -0.615 175.805 176.600 -0.301 0.000 0.984 34 E CA -0.866 55.416 56.400 -0.196 0.000 0.788 34 E CB 1.801 31.436 29.700 -0.107 0.000 1.277 34 E HN 1.272 nan 8.360 nan 0.000 0.455 35 G N 0.455 108.986 108.800 -0.448 0.000 2.571 35 G HA2 0.491 4.450 3.960 -0.001 0.000 0.304 35 G HA3 0.491 4.450 3.960 -0.001 0.000 0.304 35 G C -1.626 173.253 174.900 -0.034 0.000 1.314 35 G CA -0.505 44.228 45.100 -0.611 0.000 0.975 35 G HN 0.431 nan 8.290 nan 0.000 0.485 36 D N 1.022 121.526 120.400 0.174 0.000 2.363 36 D HA 0.457 5.096 4.640 -0.001 0.000 0.258 36 D C 1.148 177.686 176.300 0.397 0.000 1.259 36 D CA -0.064 54.141 54.000 0.341 0.000 0.921 36 D CB 1.263 42.262 40.800 0.331 0.000 1.201 36 D HN 0.387 nan 8.370 nan 0.000 0.524 37 A N 1.924 125.033 122.820 0.481 0.000 2.070 37 A HA -0.129 4.190 4.320 -0.001 0.000 0.220 37 A C 2.003 179.674 177.584 0.146 0.000 1.159 37 A CA 1.557 53.797 52.037 0.339 0.000 0.656 37 A CB -0.365 18.790 19.000 0.258 0.000 0.800 37 A HN 0.519 nan 8.150 nan 0.000 0.453 38 T N -1.017 113.556 114.554 0.032 0.000 2.737 38 T HA -0.198 4.151 4.350 -0.001 0.000 0.269 38 T C 1.017 175.437 174.700 -0.467 0.000 1.040 38 T CA 1.994 63.914 62.100 -0.299 0.000 1.142 38 T CB -0.431 68.101 68.868 -0.559 0.000 0.861 38 T HN 0.710 nan 8.240 nan 0.000 0.456 39 Y N -0.267 120.130 120.300 0.163 0.000 2.531 39 Y HA 0.468 5.018 4.550 -0.001 0.000 0.249 39 Y C 1.691 177.723 175.900 0.220 0.000 1.168 39 Y CA -0.617 57.586 58.100 0.171 0.000 1.226 39 Y CB -0.069 38.497 38.460 0.176 0.000 1.177 39 Y HN 0.216 nan 8.280 nan 0.000 0.527 40 G N 1.384 110.348 108.800 0.273 0.000 2.225 40 G HA2 -0.350 3.609 3.960 -0.001 0.000 0.267 40 G HA3 -0.350 3.609 3.960 -0.001 0.000 0.267 40 G C 0.124 175.180 174.900 0.261 0.000 1.024 40 G CA 0.535 45.789 45.100 0.257 0.000 0.784 40 G HN 0.383 nan 8.290 nan 0.000 0.507 41 K N 0.622 121.162 120.400 0.233 0.000 2.270 41 K HA 0.628 4.947 4.320 -0.001 0.000 0.255 41 K C 0.020 176.596 176.600 -0.040 0.000 0.936 41 K CA -0.975 55.286 56.287 -0.042 0.000 0.809 41 K CB 0.974 33.501 32.500 0.044 0.000 1.131 41 K HN 0.533 nan 8.250 nan 0.000 0.427 42 H N -0.136 118.746 119.070 -0.314 0.000 3.016 42 H HA 0.417 4.972 4.556 -0.002 0.000 0.362 42 H C -1.710 173.437 175.328 -0.302 0.000 1.233 42 H CA -0.702 55.154 56.048 -0.319 0.000 1.124 42 H CB 2.167 31.689 29.762 -0.399 0.000 1.850 42 H HN 0.503 nan 8.280 nan 0.000 0.549 43 T N 2.195 116.633 114.554 -0.193 0.000 2.928 43 T HA 0.581 4.930 4.350 -0.001 0.000 0.296 43 T C -1.467 173.134 174.700 -0.165 0.000 1.000 43 T CA -0.476 61.505 62.100 -0.198 0.000 0.989 43 T CB 0.620 69.384 68.868 -0.174 0.000 1.005 43 T HN 0.450 nan 8.240 nan 0.000 0.442 44 L N 3.387 124.497 121.223 -0.189 0.000 2.465 44 L HA 0.640 4.979 4.340 -0.001 0.000 0.257 44 L C -0.678 175.947 176.870 -0.408 0.000 0.988 44 L CA -0.788 53.840 54.840 -0.352 0.000 0.827 44 L CB 2.433 44.145 42.059 -0.579 0.000 1.397 44 L HN 0.498 nan 8.230 nan 0.000 0.410 45 K N 1.527 121.641 120.400 -0.478 0.000 2.323 45 K HA 0.682 5.001 4.320 -0.001 0.000 0.259 45 K C -1.734 174.570 176.600 -0.494 0.000 0.947 45 K CA -0.332 55.750 56.287 -0.343 0.000 0.819 45 K CB 0.908 33.305 32.500 -0.171 0.000 1.109 45 K HN 0.368 nan 8.250 nan 0.000 0.429 46 F N 4.556 124.467 119.950 -0.064 0.000 2.469 46 F HA 0.514 5.041 4.527 -0.001 0.000 0.332 46 F C -0.002 175.810 175.800 0.020 0.000 1.103 46 F CA -0.877 57.119 58.000 -0.007 0.000 0.979 46 F CB 1.414 40.413 39.000 -0.001 0.000 1.137 46 F HN 0.242 nan 8.300 nan 0.000 0.463 47 I N 2.181 122.967 120.570 0.360 0.000 2.509 47 I HA 0.254 4.423 4.170 -0.001 0.000 0.293 47 I C -0.857 175.549 176.117 0.483 0.000 1.020 47 I CA -0.758 60.761 61.300 0.364 0.000 1.088 47 I CB 1.915 40.032 38.000 0.195 0.000 1.267 47 I HN 0.590 nan 8.210 nan 0.000 0.430 48 C N 5.095 124.715 119.300 0.534 0.000 2.416 48 C HA 0.190 4.649 4.460 -0.001 0.000 0.355 48 C C 1.831 176.956 174.990 0.225 0.000 1.211 48 C CA -0.032 59.191 59.018 0.342 0.000 1.699 48 C CB -0.928 26.940 27.740 0.214 0.000 2.310 48 C HN 0.976 nan 8.230 nan 0.000 0.539 49 T N 0.853 115.519 114.554 0.187 0.000 3.113 49 T HA -0.070 4.279 4.350 -0.001 0.000 0.256 49 T C 1.286 176.047 174.700 0.102 0.000 1.131 49 T CA 1.312 63.490 62.100 0.130 0.000 1.074 49 T CB -0.343 68.591 68.868 0.111 0.000 0.944 49 T HN 0.837 nan 8.240 nan 0.000 0.516 50 T N -2.494 112.127 114.554 0.111 0.000 3.060 50 T HA 0.615 4.964 4.350 -0.001 0.000 0.249 50 T C 1.289 176.033 174.700 0.074 0.000 1.079 50 T CA 0.267 62.421 62.100 0.089 0.000 1.013 50 T CB 0.248 69.179 68.868 0.105 0.000 0.975 50 T HN 0.800 nan 8.240 nan 0.000 0.518 51 G N 1.378 110.223 108.800 0.076 0.000 2.217 51 G HA2 0.051 4.010 3.960 -0.001 0.000 0.126 51 G HA3 0.051 4.010 3.960 -0.001 0.000 0.126 51 G C -1.419 173.504 174.900 0.039 0.000 1.293 51 G CA -0.518 44.613 45.100 0.052 0.000 1.219 51 G HN 0.483 nan 8.290 nan 0.000 0.477 52 K N 0.577 120.973 120.400 -0.006 0.000 2.249 52 K HA 0.557 4.876 4.320 -0.001 0.000 0.280 52 K C -0.343 176.171 176.600 -0.144 0.000 1.033 52 K CA -0.641 55.611 56.287 -0.058 0.000 0.946 52 K CB 1.160 33.608 32.500 -0.087 0.000 1.005 52 K HN 0.452 nan 8.250 nan 0.000 0.469 53 L N 7.197 128.272 121.223 -0.247 0.000 2.410 53 L HA 0.144 4.483 4.340 -0.001 0.000 0.273 53 L C -1.663 174.941 176.870 -0.444 0.000 1.152 53 L CA -1.102 53.432 54.840 -0.510 0.000 0.855 53 L CB 0.925 42.472 42.059 -0.853 0.000 1.129 53 L HN 0.640 nan 8.230 nan 0.000 0.463 54 P HA 0.021 nan 4.420 nan 0.000 0.249 54 P C -0.405 176.626 177.300 -0.449 0.000 1.229 54 P CA 0.432 63.275 63.100 -0.428 0.000 0.788 54 P CB 0.173 31.593 31.700 -0.466 0.000 1.072 55 V N -5.000 114.564 119.914 -0.584 0.000 3.102 55 V HA 0.714 4.833 4.120 -0.001 0.000 0.312 55 V C -3.214 172.584 176.094 -0.492 0.000 1.135 55 V CA -3.367 58.549 62.300 -0.640 0.000 1.022 55 V CB 1.430 32.909 31.823 -0.574 0.000 1.056 55 V HN -0.344 nan 8.190 nan 0.000 0.436 56 P HA 0.224 nan 4.420 nan 0.000 0.271 56 P C -0.127 177.114 177.300 -0.098 0.000 1.216 56 P CA 0.164 63.172 63.100 -0.154 0.000 0.776 56 P CB 0.436 32.060 31.700 -0.126 0.000 0.881 57 W N 4.152 125.484 121.300 0.054 0.000 2.304 57 W HA -0.170 4.489 4.660 -0.002 0.000 0.315 57 W C -0.643 175.927 176.519 0.084 0.000 1.233 57 W CA 1.614 59.007 57.345 0.079 0.000 1.261 57 W CB -2.482 27.101 29.460 0.205 0.000 1.150 57 W HN 0.552 nan 8.180 nan 0.000 0.494 58 P HA -0.200 nan 4.420 nan 0.000 0.219 58 P C 1.594 179.122 177.300 0.379 0.000 1.146 58 P CA 2.800 66.122 63.100 0.371 0.000 0.808 58 P CB -0.560 31.339 31.700 0.331 0.000 0.779 59 T N -3.760 110.880 114.554 0.144 0.000 3.051 59 T HA -0.037 4.312 4.350 -0.001 0.000 0.269 59 T C 1.465 176.450 174.700 0.474 0.000 1.127 59 T CA 0.857 63.111 62.100 0.257 0.000 1.107 59 T CB -0.943 67.973 68.868 0.080 0.000 0.898 59 T HN 0.086 nan 8.240 nan 0.000 0.517 60 L N 0.164 121.575 121.223 0.314 0.000 2.616 60 L HA 0.249 4.588 4.340 -0.001 0.000 0.229 60 L C 2.485 179.465 176.870 0.183 0.000 1.110 60 L CA -0.119 54.865 54.840 0.239 0.000 0.884 60 L CB -0.086 42.036 42.059 0.107 0.000 1.115 60 L HN 0.120 nan 8.230 nan 0.000 0.481 61 V N 0.675 120.704 119.914 0.192 0.000 2.255 61 V HA -0.330 3.789 4.120 -0.001 0.000 0.247 61 V C 2.803 178.949 176.094 0.086 0.000 1.051 61 V CA 2.788 65.094 62.300 0.011 0.000 1.018 61 V CB -0.917 30.737 31.823 -0.281 0.000 0.641 61 V HN 0.674 nan 8.190 nan 0.000 0.445 62 T N -3.159 111.548 114.554 0.255 0.000 2.833 62 T HA -0.205 4.144 4.350 -0.001 0.000 0.269 62 T C 1.740 176.605 174.700 0.274 0.000 1.054 62 T CA 1.994 64.269 62.100 0.292 0.000 1.135 62 T CB -0.663 68.483 68.868 0.463 0.000 0.869 62 T HN 0.469 nan 8.240 nan 0.000 0.466 63 T N 1.967 116.679 114.554 0.263 0.000 2.812 63 T HA 0.242 4.591 4.350 -0.001 0.000 0.264 63 T C 1.022 175.807 174.700 0.142 0.000 1.042 63 T CA 0.468 62.692 62.100 0.205 0.000 1.140 63 T CB -0.403 68.573 68.868 0.181 0.000 0.870 63 T HN 0.309 nan 8.240 nan 0.000 0.445 69 Q N 0.392 120.097 119.800 -0.159 0.000 2.500 69 Q HA -0.067 4.272 4.340 -0.001 0.000 0.213 69 Q C 2.122 177.733 176.000 -0.647 0.000 0.974 69 Q CA 1.646 57.121 55.803 -0.546 0.000 0.918 69 Q CB 0.012 28.116 28.738 -1.057 0.000 0.980 69 Q HN 1.130 nan 8.270 nan 0.000 0.505 70 C N -1.337 117.747 119.300 -0.360 0.000 2.422 70 C HA -0.045 4.414 4.460 -0.001 0.000 0.286 70 C C 1.657 176.201 174.990 -0.742 0.000 1.412 70 C CA -0.170 58.557 59.018 -0.486 0.000 1.786 70 C CB -1.381 26.070 27.740 -0.482 0.000 1.835 70 C HN 0.263 nan 8.230 nan 0.000 0.533 71 F N 2.015 121.854 119.950 -0.185 0.000 2.797 71 F HA 0.218 4.744 4.527 -0.001 0.000 0.302 71 F C 1.607 177.413 175.800 0.011 0.000 1.130 71 F CA -0.025 57.944 58.000 -0.052 0.000 1.387 71 F CB -0.504 38.483 39.000 -0.022 0.000 1.107 71 F HN 0.034 nan 8.300 nan 0.000 0.577 72 S N 0.876 116.619 115.700 0.071 0.000 2.568 72 S HA 0.058 4.527 4.470 -0.001 0.000 0.282 72 S C 0.546 175.228 174.600 0.136 0.000 1.338 72 S CA -0.522 57.736 58.200 0.097 0.000 1.045 72 S CB 0.485 63.726 63.200 0.068 0.000 0.873 72 S HN 0.261 nan 8.310 nan 0.000 0.516 73 R N 1.969 122.519 120.500 0.083 0.000 2.210 73 R HA 0.164 4.503 4.340 -0.001 0.000 0.338 73 R C -1.529 174.759 176.300 -0.021 0.000 1.062 73 R CA -0.163 55.976 56.100 0.065 0.000 0.902 73 R CB 0.103 30.432 30.300 0.048 0.000 1.050 73 R HN 0.563 nan 8.270 nan 0.000 0.461 74 Y N 6.280 126.555 120.300 -0.041 0.000 2.367 74 Y HA 0.279 4.828 4.550 -0.002 0.000 0.342 74 Y C -1.665 174.178 175.900 -0.095 0.000 0.979 74 Y CA -2.248 55.806 58.100 -0.076 0.000 1.161 74 Y CB 1.157 39.574 38.460 -0.072 0.000 1.155 74 Y HN 0.599 nan 8.280 nan 0.000 0.503 75 P HA -0.077 nan 4.420 nan 0.000 0.266 75 P C 0.545 177.812 177.300 -0.055 0.000 1.193 75 P CA 0.271 63.333 63.100 -0.063 0.000 0.770 75 P CB 0.850 32.465 31.700 -0.142 0.000 0.836 76 D N 1.183 121.600 120.400 0.028 0.000 2.149 76 D HA -0.272 4.367 4.640 -0.001 0.000 0.194 76 D C 1.504 177.828 176.300 0.040 0.000 1.001 76 D CA 1.411 55.435 54.000 0.039 0.000 0.849 76 D CB -0.188 40.650 40.800 0.063 0.000 0.939 76 D HN 0.583 nan 8.370 nan 0.000 0.449 77 H N -0.696 118.395 119.070 0.035 0.000 2.559 77 H HA 0.030 4.585 4.556 -0.001 0.000 0.273 77 H C 1.088 176.465 175.328 0.082 0.000 1.000 77 H CA 0.551 56.624 56.048 0.042 0.000 1.195 77 H CB -0.301 29.480 29.762 0.032 0.000 1.368 77 H HN 0.335 nan 8.280 nan 0.000 0.592 78 M N 1.404 120.816 119.600 -0.314 0.000 2.405 78 M HA 0.106 4.585 4.480 -0.001 0.000 0.292 78 M C 1.797 178.136 176.300 0.066 0.000 1.111 78 M CA -0.139 55.133 55.300 -0.047 0.000 0.979 78 M CB 0.599 33.083 32.600 -0.193 0.000 1.426 78 M HN 0.185 nan 8.290 nan 0.000 0.509 79 K N 0.852 121.239 120.400 -0.022 0.000 2.209 79 K HA -0.174 4.146 4.320 -0.001 0.000 0.204 79 K C 1.560 178.055 176.600 -0.175 0.000 1.048 79 K CA 1.202 57.449 56.287 -0.068 0.000 0.940 79 K CB -0.331 32.137 32.500 -0.053 0.000 0.729 79 K HN 0.435 nan 8.250 nan 0.000 0.451 80 Q N 0.700 120.350 119.800 -0.250 0.000 2.515 80 Q HA -0.117 4.222 4.340 -0.001 0.000 0.212 80 Q C 0.384 176.073 176.000 -0.519 0.000 0.970 80 Q CA 1.072 56.653 55.803 -0.370 0.000 0.941 80 Q CB -0.195 28.303 28.738 -0.401 0.000 0.998 80 Q HN 0.608 nan 8.270 nan 0.000 0.518 81 H N 0.080 119.059 119.070 -0.153 0.000 2.594 81 H HA 0.189 4.744 4.556 -0.001 0.000 0.279 81 H C -0.452 174.687 175.328 -0.315 0.000 1.042 81 H CA -0.200 55.747 56.048 -0.170 0.000 1.177 81 H CB 0.653 30.278 29.762 -0.228 0.000 1.524 81 H HN 0.216 nan 8.280 nan 0.000 0.537 82 D N 1.044 121.150 120.400 -0.490 0.000 2.494 82 D HA -0.046 4.593 4.640 -0.001 0.000 0.217 82 D C 1.053 177.124 176.300 -0.383 0.000 1.153 82 D CA -0.522 52.974 54.000 -0.840 0.000 0.954 82 D CB -0.385 39.785 40.800 -1.051 0.000 1.034 82 D HN 0.072 nan 8.370 nan 0.000 0.518 83 F N 3.277 122.970 119.950 -0.428 0.000 2.095 83 F HA -0.190 4.336 4.527 -0.001 0.000 0.298 83 F C 1.221 176.816 175.800 -0.341 0.000 1.104 83 F CA 1.514 59.270 58.000 -0.407 0.000 1.232 83 F CB -0.244 38.421 39.000 -0.557 0.000 0.987 83 F HN 0.217 nan 8.300 nan 0.000 0.475 84 F N 1.120 120.944 119.950 -0.211 0.000 2.069 84 F HA -0.182 4.344 4.527 -0.001 0.000 0.298 84 F C 2.407 178.088 175.800 -0.199 0.000 1.113 84 F CA 1.949 59.827 58.000 -0.203 0.000 1.214 84 F CB -1.066 37.900 39.000 -0.056 0.000 0.978 84 F HN -0.126 nan 8.300 nan 0.000 0.474 85 K N 0.188 120.510 120.400 -0.131 0.000 2.155 85 K HA -0.102 4.217 4.320 -0.001 0.000 0.203 85 K C 2.268 178.815 176.600 -0.088 0.000 1.052 85 K CA 1.408 57.585 56.287 -0.183 0.000 0.948 85 K CB -0.434 31.873 32.500 -0.321 0.000 0.728 85 K HN 0.325 nan 8.250 nan 0.000 0.448 86 S N 1.011 116.586 115.700 -0.208 0.000 2.419 86 S HA -0.097 4.372 4.470 -0.001 0.000 0.233 86 S C 2.097 176.584 174.600 -0.188 0.000 1.016 86 S CA 0.977 59.061 58.200 -0.193 0.000 0.974 86 S CB -0.154 62.905 63.200 -0.235 0.000 0.786 86 S HN 0.273 nan 8.310 nan 0.000 0.492 87 A N 1.047 123.707 122.820 -0.267 0.000 2.208 87 A HA 0.389 4.708 4.320 -0.001 0.000 0.209 87 A C 1.035 178.620 177.584 0.003 0.000 1.161 87 A CA 0.178 52.114 52.037 -0.168 0.000 0.782 87 A CB -0.352 18.508 19.000 -0.234 0.000 0.816 87 A HN 0.495 nan 8.150 nan 0.000 0.477 88 M N 0.073 119.720 119.600 0.077 0.000 2.255 88 M HA 0.211 4.690 4.480 -0.001 0.000 0.336 88 M C -1.723 174.620 176.300 0.071 0.000 1.135 88 M CA -2.408 52.996 55.300 0.175 0.000 1.145 88 M CB 0.241 33.092 32.600 0.417 0.000 1.473 88 M HN -0.032 nan 8.290 nan 0.000 0.462 89 P HA 0.019 nan 4.420 nan 0.000 0.240 89 P C 0.413 177.796 177.300 0.139 0.000 1.190 89 P CA 0.860 64.042 63.100 0.136 0.000 0.781 89 P CB 0.301 31.975 31.700 -0.044 0.000 0.931 90 E N 0.515 120.756 120.200 0.069 0.000 2.153 90 E HA 0.121 4.470 4.350 -0.001 0.000 0.194 90 E C 1.416 178.043 176.600 0.045 0.000 0.988 90 E CA 1.343 57.773 56.400 0.051 0.000 0.811 90 E CB -0.753 28.968 29.700 0.034 0.000 0.746 90 E HN 0.333 nan 8.360 nan 0.000 0.466 91 G N -0.647 108.179 108.800 0.043 0.000 2.582 91 G HA2 -0.075 3.884 3.960 -0.001 0.000 0.222 91 G HA3 -0.075 3.884 3.960 -0.001 0.000 0.222 91 G C -1.143 173.794 174.900 0.061 0.000 1.311 91 G CA -0.526 44.556 45.100 -0.030 0.000 0.915 91 G HN 0.290 nan 8.290 nan 0.000 0.528 92 Y N -3.004 117.358 120.300 0.103 0.000 2.588 92 Y HA 0.756 5.305 4.550 -0.001 0.000 0.343 92 Y C -0.122 175.870 175.900 0.154 0.000 1.065 92 Y CA -1.617 56.578 58.100 0.158 0.000 1.038 92 Y CB 1.098 39.720 38.460 0.270 0.000 1.297 92 Y HN 0.737 nan 8.280 nan 0.000 0.467 93 V N 2.816 122.959 119.914 0.381 0.000 2.465 93 V HA 0.337 4.456 4.120 -0.001 0.000 0.279 93 V C -0.404 175.912 176.094 0.370 0.000 1.045 93 V CA -0.439 62.032 62.300 0.285 0.000 0.938 93 V CB 1.164 33.097 31.823 0.182 0.000 0.986 93 V HN 0.844 nan 8.190 nan 0.000 0.467 94 Q N 3.866 123.868 119.800 0.337 0.000 2.341 94 Q HA 0.480 4.820 4.340 -0.001 0.000 0.268 94 Q C -0.920 175.204 176.000 0.205 0.000 1.013 94 Q CA -0.464 55.527 55.803 0.313 0.000 0.798 94 Q CB 1.510 30.492 28.738 0.408 0.000 1.253 94 Q HN 0.813 nan 8.270 nan 0.000 0.457 95 E N 3.360 123.659 120.200 0.163 0.000 2.212 95 E HA 0.556 4.906 4.350 -0.001 0.000 0.268 95 E C -0.998 175.675 176.600 0.120 0.000 0.902 95 E CA -0.819 55.654 56.400 0.122 0.000 0.779 95 E CB 2.095 31.851 29.700 0.092 0.000 1.172 95 E HN 0.446 nan 8.360 nan 0.000 0.409 96 R N 0.940 121.499 120.500 0.098 0.000 2.771 96 R HA 0.528 4.867 4.340 -0.001 0.000 0.274 96 R C -1.038 175.266 176.300 0.007 0.000 0.987 96 R CA -0.848 55.298 56.100 0.075 0.000 0.908 96 R CB 2.410 32.761 30.300 0.085 0.000 1.213 96 R HN 0.392 nan 8.270 nan 0.000 0.468 97 T N 2.391 116.921 114.554 -0.039 0.000 2.792 97 T HA 0.513 4.862 4.350 -0.001 0.000 0.280 97 T C -0.107 174.407 174.700 -0.310 0.000 0.990 97 T CA -0.509 61.458 62.100 -0.222 0.000 0.960 97 T CB 0.968 69.625 68.868 -0.352 0.000 0.939 97 T HN 0.316 nan 8.240 nan 0.000 0.439 98 I N 3.573 123.882 120.570 -0.434 0.000 2.382 98 I HA 0.388 4.557 4.170 -0.001 0.000 0.285 98 I C -0.968 174.815 176.117 -0.558 0.000 1.007 98 I CA -0.738 60.213 61.300 -0.582 0.000 1.142 98 I CB 0.955 38.538 38.000 -0.695 0.000 1.289 98 I HN 0.542 nan 8.210 nan 0.000 0.453 99 F N 6.042 125.795 119.950 -0.328 0.000 2.371 99 F HA 0.395 4.921 4.527 -0.001 0.000 0.363 99 F C -0.013 175.605 175.800 -0.302 0.000 1.122 99 F CA -0.475 57.403 58.000 -0.204 0.000 1.129 99 F CB 0.450 39.397 39.000 -0.088 0.000 1.173 99 F HN 0.232 nan 8.300 nan 0.000 0.489 100 F N 3.125 123.087 119.950 0.019 0.000 2.444 100 F HA 0.189 4.715 4.527 -0.001 0.000 0.360 100 F C 0.800 176.620 175.800 0.032 0.000 1.106 100 F CA -0.697 57.320 58.000 0.028 0.000 1.170 100 F CB 0.584 39.605 39.000 0.035 0.000 1.113 100 F HN 0.355 nan 8.300 nan 0.000 0.521 101 K N 3.020 123.520 120.400 0.166 0.000 2.484 101 K HA -0.084 4.236 4.320 -0.001 0.000 0.280 101 K C 0.474 177.131 176.600 0.095 0.000 1.013 101 K CA 0.307 56.653 56.287 0.098 0.000 1.029 101 K CB 0.196 32.737 32.500 0.069 0.000 0.902 101 K HN 0.759 nan 8.250 nan 0.000 0.481 102 D N 1.440 121.872 120.400 0.053 0.000 2.911 102 D HA -0.205 4.434 4.640 -0.001 0.000 0.227 102 D C -0.884 175.433 176.300 0.028 0.000 1.164 102 D CA 1.711 55.731 54.000 0.033 0.000 0.782 102 D CB -0.573 40.248 40.800 0.035 0.000 1.094 102 D HN 0.768 nan 8.370 nan 0.000 0.425 103 D N -2.728 117.683 120.400 0.019 0.000 3.057 103 D HA 0.598 5.237 4.640 -0.001 0.000 0.328 103 D C 0.709 176.867 176.300 -0.236 0.000 1.317 103 D CA 0.246 54.213 54.000 -0.055 0.000 0.973 103 D CB 0.336 41.162 40.800 0.043 0.000 1.424 103 D HN 0.069 nan 8.370 nan 0.000 0.569 104 G N -0.792 107.551 108.800 -0.762 0.000 2.535 104 G HA2 0.494 4.454 3.960 -0.001 0.000 0.282 104 G HA3 0.494 4.454 3.960 -0.001 0.000 0.282 104 G C -0.490 173.906 174.900 -0.841 0.000 1.350 104 G CA -0.279 44.056 45.100 -1.275 0.000 1.039 104 G HN 0.660 nan 8.290 nan 0.000 0.509 105 N N -2.774 115.590 118.700 -0.560 0.000 2.284 105 N HA 0.485 5.224 4.740 -0.001 0.000 0.289 105 N C -1.804 173.895 175.510 0.315 0.000 1.179 105 N CA -0.839 52.158 53.050 -0.088 0.000 0.774 105 N CB 1.671 39.998 38.487 -0.267 0.000 1.548 105 N HN 0.322 nan 8.380 nan 0.000 0.473 106 Y N 0.126 120.567 120.300 0.234 0.000 2.361 106 Y HA 0.501 5.050 4.550 -0.001 0.000 0.332 106 Y C 0.066 175.952 175.900 -0.023 0.000 1.101 106 Y CA -1.055 57.154 58.100 0.181 0.000 1.137 106 Y CB 1.539 40.141 38.460 0.237 0.000 1.207 106 Y HN 0.407 nan 8.280 nan 0.000 0.463 107 K N 1.757 122.246 120.400 0.148 0.000 2.292 107 K HA 0.592 4.911 4.320 -0.001 0.000 0.257 107 K C -0.698 175.933 176.600 0.053 0.000 0.940 107 K CA -0.710 55.603 56.287 0.043 0.000 0.811 107 K CB 1.895 34.397 32.500 0.003 0.000 1.120 107 K HN 0.765 nan 8.250 nan 0.000 0.428 108 T N -0.153 114.433 114.554 0.053 0.000 2.893 108 T HA 0.509 4.858 4.350 -0.001 0.000 0.293 108 T C -0.713 174.023 174.700 0.061 0.000 1.027 108 T CA -1.024 61.108 62.100 0.054 0.000 0.988 108 T CB 1.946 70.865 68.868 0.085 0.000 1.043 108 T HN 0.571 nan 8.240 nan 0.000 0.461 109 R N 1.295 121.827 120.500 0.052 0.000 2.532 109 R HA 0.732 5.071 4.340 -0.001 0.000 0.297 109 R C -1.457 174.884 176.300 0.069 0.000 0.984 109 R CA -0.610 55.530 56.100 0.065 0.000 0.884 109 R CB 1.525 31.853 30.300 0.048 0.000 1.182 109 R HN 1.018 nan 8.270 nan 0.000 0.442 110 A N 3.574 126.454 122.820 0.100 0.000 2.454 110 A HA 0.526 4.846 4.320 -0.001 0.000 0.302 110 A C -1.281 176.362 177.584 0.098 0.000 1.079 110 A CA -0.755 51.339 52.037 0.095 0.000 0.731 110 A CB 1.786 20.860 19.000 0.123 0.000 1.299 110 A HN 0.773 nan 8.150 nan 0.000 0.413 111 E N 0.649 120.881 120.200 0.053 0.000 2.165 111 E HA 0.515 4.864 4.350 -0.001 0.000 0.266 111 E C -1.419 175.148 176.600 -0.055 0.000 0.889 111 E CA -0.642 55.768 56.400 0.016 0.000 0.756 111 E CB 2.215 31.924 29.700 0.015 0.000 1.131 111 E HN 0.350 nan 8.360 nan 0.000 0.411 112 V N 4.399 124.198 119.914 -0.192 0.000 2.378 112 V HA 0.471 4.590 4.120 -0.001 0.000 0.288 112 V C -0.200 175.674 176.094 -0.367 0.000 1.016 112 V CA -0.570 61.532 62.300 -0.329 0.000 0.840 112 V CB 0.944 32.426 31.823 -0.567 0.000 0.994 112 V HN 0.697 nan 8.190 nan 0.000 0.431 113 K N 3.474 123.736 120.400 -0.230 0.000 2.615 113 K HA 0.570 4.889 4.320 -0.001 0.000 0.291 113 K C -1.699 174.811 176.600 -0.150 0.000 1.017 113 K CA -0.914 55.297 56.287 -0.128 0.000 0.882 113 K CB 1.380 33.853 32.500 -0.044 0.000 1.522 113 K HN 0.213 nan 8.250 nan 0.000 0.412 114 F N 1.460 121.382 119.950 -0.048 0.000 2.412 114 F HA 0.259 4.785 4.527 -0.002 0.000 0.348 114 F C 0.305 176.086 175.800 -0.032 0.000 1.102 114 F CA 0.043 58.016 58.000 -0.044 0.000 1.196 114 F CB 1.169 40.129 39.000 -0.066 0.000 1.144 114 F HN 0.308 nan 8.300 nan 0.000 0.541 115 E N 2.877 123.153 120.200 0.126 0.000 2.207 115 E HA 0.375 4.724 4.350 -0.001 0.000 0.250 115 E C 0.636 177.297 176.600 0.102 0.000 0.890 115 E CA -0.053 56.396 56.400 0.082 0.000 0.749 115 E CB 1.189 30.909 29.700 0.033 0.000 1.193 115 E HN 0.817 nan 8.360 nan 0.000 0.423 116 G N 4.793 113.650 108.800 0.094 0.000 2.583 116 G HA2 -0.368 3.591 3.960 -0.001 0.000 0.292 116 G HA3 -0.368 3.591 3.960 -0.001 0.000 0.292 116 G C 0.448 175.425 174.900 0.129 0.000 1.203 116 G CA 0.522 45.666 45.100 0.073 0.000 0.987 116 G HN 0.601 nan 8.290 nan 0.000 0.554 117 D N 0.426 120.891 120.400 0.108 0.000 2.328 117 D HA 0.259 4.898 4.640 -0.001 0.000 0.221 117 D C 0.907 177.363 176.300 0.260 0.000 1.072 117 D CA 1.085 55.175 54.000 0.151 0.000 0.850 117 D CB -0.163 40.673 40.800 0.061 0.000 0.922 117 D HN 0.451 nan 8.370 nan 0.000 0.516 118 T N 1.566 116.236 114.554 0.193 0.000 2.824 118 T HA 0.272 4.621 4.350 -0.001 0.000 0.280 118 T C -0.297 174.310 174.700 -0.155 0.000 0.995 118 T CA -0.822 61.307 62.100 0.050 0.000 1.009 118 T CB 1.823 70.701 68.868 0.016 0.000 0.955 118 T HN 0.059 nan 8.240 nan 0.000 0.452 119 L N 5.224 126.241 121.223 -0.343 0.000 2.281 119 L HA 0.509 4.848 4.340 -0.001 0.000 0.285 119 L C -0.920 175.820 176.870 -0.217 0.000 1.074 119 L CA -0.147 54.353 54.840 -0.568 0.000 0.817 119 L CB 0.486 42.293 42.059 -0.419 0.000 1.168 119 L HN 0.391 nan 8.230 nan 0.000 0.434 120 V N 5.397 125.191 119.914 -0.199 0.000 2.495 120 V HA 0.384 4.503 4.120 -0.001 0.000 0.298 120 V C -0.129 175.924 176.094 -0.069 0.000 1.031 120 V CA -0.863 61.383 62.300 -0.089 0.000 0.871 120 V CB 1.930 33.717 31.823 -0.060 0.000 0.988 120 V HN 0.795 nan 8.190 nan 0.000 0.432 121 N N 4.172 122.867 118.700 -0.009 0.000 2.518 121 N HA 0.394 5.133 4.740 -0.001 0.000 0.254 121 N C -0.677 174.857 175.510 0.041 0.000 0.979 121 N CA -0.456 52.606 53.050 0.020 0.000 0.930 121 N CB 1.025 39.554 38.487 0.069 0.000 1.152 121 N HN 0.595 nan 8.380 nan 0.000 0.505 122 R N 3.424 123.940 120.500 0.027 0.000 2.343 122 R HA 0.558 4.897 4.340 -0.001 0.000 0.320 122 R C -0.677 175.644 176.300 0.034 0.000 0.956 122 R CA -0.642 55.475 56.100 0.029 0.000 0.836 122 R CB 1.033 31.342 30.300 0.015 0.000 1.151 122 R HN 0.527 nan 8.270 nan 0.000 0.450 123 I N 1.352 121.940 120.570 0.030 0.000 2.647 123 I HA 0.292 4.461 4.170 -0.001 0.000 0.295 123 I C -0.411 175.697 176.117 -0.016 0.000 1.078 123 I CA -0.657 60.657 61.300 0.024 0.000 1.048 123 I CB 2.494 40.517 38.000 0.040 0.000 1.239 123 I HN 0.373 nan 8.210 nan 0.000 0.421 124 E N 5.355 125.543 120.200 -0.020 0.000 2.158 124 E HA 0.637 4.986 4.350 -0.001 0.000 0.271 124 E C -1.316 175.246 176.600 -0.064 0.000 0.911 124 E CA -0.740 55.625 56.400 -0.058 0.000 0.767 124 E CB 2.820 32.496 29.700 -0.040 0.000 1.120 124 E HN 0.407 nan 8.360 nan 0.000 0.405 125 L N 3.053 124.198 121.223 -0.130 0.000 2.362 125 L HA 0.571 4.910 4.340 -0.001 0.000 0.275 125 L C -1.340 175.443 176.870 -0.146 0.000 0.998 125 L CA -0.781 53.974 54.840 -0.142 0.000 0.820 125 L CB 1.143 43.070 42.059 -0.220 0.000 1.270 125 L HN 0.267 nan 8.230 nan 0.000 0.415 126 K N 3.239 123.601 120.400 -0.062 0.000 2.545 126 K HA 0.710 5.029 4.320 -0.001 0.000 0.252 126 K C -0.799 175.868 176.600 0.112 0.000 0.948 126 K CA -0.311 55.974 56.287 -0.003 0.000 0.827 126 K CB 1.957 34.464 32.500 0.011 0.000 1.128 126 K HN 0.661 nan 8.250 nan 0.000 0.429 127 G N 4.461 113.374 108.800 0.189 0.000 2.461 127 G HA2 0.704 4.663 3.960 -0.001 0.000 0.323 127 G HA3 0.704 4.663 3.960 -0.001 0.000 0.323 127 G C -0.788 174.368 174.900 0.427 0.000 1.229 127 G CA -0.801 44.606 45.100 0.511 0.000 0.941 127 G HN 0.711 nan 8.290 nan 0.000 0.477 128 I N -1.481 119.321 120.570 0.387 0.000 2.969 128 I HA 0.636 4.805 4.170 -0.001 0.000 0.307 128 I C -0.574 175.556 176.117 0.022 0.000 1.149 128 I CA -1.016 60.403 61.300 0.199 0.000 1.008 128 I CB 2.678 40.731 38.000 0.089 0.000 1.232 128 I HN 0.455 nan 8.210 nan 0.000 0.435 129 D N 1.780 122.197 120.400 0.028 0.000 2.870 129 D HA -0.191 4.448 4.640 -0.001 0.000 0.228 129 D C -0.628 175.560 176.300 -0.187 0.000 1.147 129 D CA 1.082 55.041 54.000 -0.068 0.000 0.757 129 D CB -1.095 39.645 40.800 -0.100 0.000 1.091 129 D HN 0.431 nan 8.370 nan 0.000 0.429 130 F N 0.886 120.852 119.950 0.026 0.000 2.429 130 F HA 0.190 4.717 4.527 -0.001 0.000 0.348 130 F C 1.693 177.491 175.800 -0.004 0.000 1.109 130 F CA -0.041 57.954 58.000 -0.008 0.000 1.232 130 F CB 0.648 39.624 39.000 -0.039 0.000 1.157 130 F HN -0.395 nan 8.300 nan 0.000 0.564 131 K N 2.468 122.954 120.400 0.143 0.000 2.322 131 K HA 0.052 4.371 4.320 -0.001 0.000 0.283 131 K C 0.827 177.478 176.600 0.086 0.000 1.042 131 K CA -0.133 56.205 56.287 0.085 0.000 0.958 131 K CB 0.799 33.330 32.500 0.051 0.000 0.984 131 K HN 0.686 nan 8.250 nan 0.000 0.473 132 E N 1.189 121.430 120.200 0.068 0.000 2.153 132 E HA -0.202 4.147 4.350 -0.001 0.000 0.194 132 E C 0.317 176.936 176.600 0.032 0.000 0.988 132 E CA 1.193 57.628 56.400 0.057 0.000 0.811 132 E CB 0.125 29.859 29.700 0.057 0.000 0.746 132 E HN 0.456 nan 8.360 nan 0.000 0.466 133 D N -0.284 120.134 120.400 0.029 0.000 2.670 133 D HA 0.149 4.788 4.640 -0.001 0.000 0.255 133 D C 0.071 176.380 176.300 0.014 0.000 1.286 133 D CA -0.103 53.907 54.000 0.018 0.000 0.830 133 D CB 0.275 41.086 40.800 0.019 0.000 1.065 133 D HN 0.098 nan 8.370 nan 0.000 0.486 134 G N -0.406 108.404 108.800 0.017 0.000 2.553 134 G HA2 -0.042 3.917 3.960 -0.001 0.000 0.278 134 G HA3 -0.042 3.917 3.960 -0.001 0.000 0.278 134 G C 1.097 175.985 174.900 -0.019 0.000 1.349 134 G CA -0.409 44.700 45.100 0.016 0.000 1.037 134 G HN 0.118 nan 8.290 nan 0.000 0.508 135 N N -0.894 117.793 118.700 -0.021 0.000 2.396 135 N HA -0.069 4.670 4.740 -0.001 0.000 0.180 135 N C 2.021 177.435 175.510 -0.160 0.000 1.028 135 N CA 0.580 53.599 53.050 -0.053 0.000 0.893 135 N CB 0.006 38.487 38.487 -0.011 0.000 0.967 135 N HN 0.349 nan 8.380 nan 0.000 0.440 136 I N 0.671 121.106 120.570 -0.224 0.000 2.272 136 I HA -0.074 4.095 4.170 -0.001 0.000 0.235 136 I C 2.127 177.927 176.117 -0.527 0.000 1.071 136 I CA 0.661 61.693 61.300 -0.446 0.000 1.374 136 I CB -0.435 37.190 38.000 -0.625 0.000 1.121 136 I HN -0.049 nan 8.210 nan 0.000 0.420 137 L N 0.265 121.275 121.223 -0.356 0.000 2.291 137 L HA -0.020 4.319 4.340 -0.001 0.000 0.214 137 L C 2.161 178.922 176.870 -0.182 0.000 1.120 137 L CA 0.994 55.645 54.840 -0.315 0.000 0.799 137 L CB -0.861 41.118 42.059 -0.133 0.000 0.925 137 L HN 0.405 nan 8.230 nan 0.000 0.446 138 G N -2.672 106.053 108.800 -0.124 0.000 2.985 138 G HA2 -0.077 3.882 3.960 -0.001 0.000 0.209 138 G HA3 -0.077 3.882 3.960 -0.001 0.000 0.209 138 G C 0.347 175.277 174.900 0.050 0.000 1.165 138 G CA -0.265 44.829 45.100 -0.010 0.000 0.776 138 G HN 0.546 nan 8.290 nan 0.000 0.541 139 H N -0.283 118.724 119.070 -0.106 0.000 2.672 139 H HA -0.114 4.441 4.556 -0.001 0.000 0.325 139 H C 0.645 175.944 175.328 -0.048 0.000 1.158 139 H CA 1.273 57.265 56.048 -0.093 0.000 1.134 139 H CB -1.105 28.598 29.762 -0.098 0.000 1.553 139 H HN 0.500 nan 8.280 nan 0.000 0.419 140 K N 0.592 120.997 120.400 0.010 0.000 2.373 140 K HA 0.271 4.590 4.320 -0.001 0.000 0.202 140 K C 0.818 177.438 176.600 0.033 0.000 1.025 140 K CA -0.072 56.231 56.287 0.027 0.000 1.115 140 K CB 1.136 33.645 32.500 0.015 0.000 0.858 140 K HN 0.170 nan 8.250 nan 0.000 0.525 141 L N 2.327 123.564 121.223 0.024 0.000 2.305 141 L HA 0.177 4.516 4.340 -0.001 0.000 0.281 141 L C 0.443 177.376 176.870 0.105 0.000 1.085 141 L CA -0.343 54.525 54.840 0.048 0.000 0.813 141 L CB 0.772 42.822 42.059 -0.014 0.000 1.157 141 L HN 0.117 nan 8.230 nan 0.000 0.436 142 E N 1.308 121.578 120.200 0.116 0.000 2.404 142 E HA -0.068 4.281 4.350 -0.001 0.000 0.261 142 E C -0.888 175.841 176.600 0.216 0.000 1.074 142 E CA -0.129 56.361 56.400 0.149 0.000 0.917 142 E CB 0.644 30.414 29.700 0.116 0.000 0.965 142 E HN 0.335 nan 8.360 nan 0.000 0.433 143 Y N 4.172 124.530 120.300 0.098 0.000 2.667 143 Y HA 0.078 4.627 4.550 -0.001 0.000 0.340 143 Y C -0.747 175.228 175.900 0.124 0.000 1.303 143 Y CA -0.241 57.929 58.100 0.116 0.000 1.769 143 Y CB -0.911 37.597 38.460 0.080 0.000 1.804 143 Y HN 0.474 nan 8.280 nan 0.000 0.451 144 N N 0.656 119.367 118.700 0.020 0.000 3.106 144 N HA 0.383 5.122 4.740 -0.001 0.000 0.253 144 N C -2.357 173.248 175.510 0.158 0.000 1.506 144 N CA -1.034 52.036 53.050 0.033 0.000 0.876 144 N CB 1.298 39.822 38.487 0.062 0.000 1.452 144 N HN 0.092 nan 8.380 nan 0.000 0.542 145 Y N -0.630 119.675 120.300 0.008 0.000 2.480 145 Y HA 0.459 5.009 4.550 -0.001 0.000 0.329 145 Y C -1.248 174.667 175.900 0.026 0.000 1.127 145 Y CA -0.740 57.397 58.100 0.061 0.000 1.037 145 Y CB 1.691 40.180 38.460 0.048 0.000 1.320 145 Y HN 0.588 nan 8.280 nan 0.000 0.446 146 N N 1.340 119.934 118.700 -0.176 0.000 2.413 146 N HA 0.382 5.121 4.740 -0.001 0.000 0.266 146 N C -1.009 174.312 175.510 -0.315 0.000 1.238 146 N CA -0.318 52.584 53.050 -0.247 0.000 0.972 146 N CB 1.488 39.747 38.487 -0.380 0.000 1.210 146 N HN 0.490 nan 8.380 nan 0.000 0.547 147 S N -0.198 115.267 115.700 -0.392 0.000 2.508 147 S HA 0.390 4.860 4.470 -0.001 0.000 0.284 147 S C -0.695 173.579 174.600 -0.542 0.000 1.192 147 S CA -0.464 57.560 58.200 -0.292 0.000 1.070 147 S CB 0.416 63.539 63.200 -0.129 0.000 1.004 147 S HN 0.439 nan 8.310 nan 0.000 0.493 148 H N 0.669 119.724 119.070 -0.026 0.000 2.894 148 H HA 0.508 5.063 4.556 -0.002 0.000 0.368 148 H C -0.746 174.510 175.328 -0.118 0.000 1.181 148 H CA -1.014 54.992 56.048 -0.070 0.000 1.146 148 H CB 1.021 30.734 29.762 -0.081 0.000 1.839 148 H HN 0.377 nan 8.280 nan 0.000 0.557 149 N N 0.663 119.339 118.700 -0.041 0.000 2.408 149 N HA 0.275 5.014 4.740 -0.001 0.000 0.280 149 N C -1.190 174.046 175.510 -0.458 0.000 1.002 149 N CA -0.488 52.386 53.050 -0.294 0.000 0.907 149 N CB 2.103 40.248 38.487 -0.569 0.000 1.161 149 N HN 0.195 nan 8.380 nan 0.000 0.488 150 V N 3.890 123.520 119.914 -0.473 0.000 2.311 150 V HA 0.266 4.385 4.120 -0.001 0.000 0.275 150 V C -0.715 175.188 176.094 -0.319 0.000 1.022 150 V CA -0.621 61.411 62.300 -0.446 0.000 0.830 150 V CB -0.477 31.006 31.823 -0.566 0.000 1.012 150 V HN 0.463 nan 8.190 nan 0.000 0.452 151 Y N 5.278 125.622 120.300 0.075 0.000 2.327 151 Y HA 0.581 5.130 4.550 -0.001 0.000 0.336 151 Y C 0.377 176.274 175.900 -0.005 0.000 1.035 151 Y CA -0.432 57.691 58.100 0.038 0.000 1.165 151 Y CB 0.919 39.394 38.460 0.026 0.000 1.181 151 Y HN 0.438 nan 8.280 nan 0.000 0.494 152 I N 4.954 125.523 120.570 -0.003 0.000 2.509 152 I HA 0.531 4.700 4.170 -0.001 0.000 0.293 152 I C -0.550 175.531 176.117 -0.059 0.000 1.020 152 I CA -0.745 60.495 61.300 -0.100 0.000 1.088 152 I CB 1.729 39.527 38.000 -0.337 0.000 1.267 152 I HN 0.504 nan 8.210 nan 0.000 0.430 153 M N 3.977 123.565 119.600 -0.021 0.000 2.550 153 M HA 0.613 5.092 4.480 -0.001 0.000 0.292 153 M C -0.495 175.787 176.300 -0.030 0.000 1.221 153 M CA -0.652 54.653 55.300 0.007 0.000 0.873 153 M CB 2.343 34.955 32.600 0.020 0.000 1.727 153 M HN 0.610 nan 8.290 nan 0.000 0.459 154 A N 0.702 123.518 122.820 -0.006 0.000 2.407 154 A HA 0.336 4.655 4.320 -0.001 0.000 0.248 154 A C -0.519 177.037 177.584 -0.046 0.000 1.082 154 A CA 0.015 52.028 52.037 -0.040 0.000 0.785 154 A CB 0.114 19.118 19.000 0.006 0.000 1.020 154 A HN 0.790 nan 8.150 nan 0.000 0.489 155 D N 1.400 121.754 120.400 -0.077 0.000 2.456 155 D HA 0.199 4.838 4.640 -0.001 0.000 0.287 155 D C 0.813 177.092 176.300 -0.036 0.000 1.186 155 D CA -0.295 53.673 54.000 -0.053 0.000 0.916 155 D CB 0.320 41.078 40.800 -0.069 0.000 1.029 155 D HN 0.510 nan 8.370 nan 0.000 0.498 156 K N 0.703 121.095 120.400 -0.014 0.000 2.103 156 K HA -0.167 4.152 4.320 -0.001 0.000 0.207 156 K C 1.621 178.223 176.600 0.004 0.000 1.048 156 K CA 1.006 57.293 56.287 0.000 0.000 0.930 156 K CB 0.276 32.781 32.500 0.009 0.000 0.716 156 K HN 0.503 nan 8.250 nan 0.000 0.444 157 Q N 0.576 120.377 119.800 0.002 0.000 2.135 157 Q HA -0.135 4.204 4.340 -0.001 0.000 0.204 157 Q C 1.451 177.456 176.000 0.009 0.000 0.981 157 Q CA 1.386 57.193 55.803 0.007 0.000 0.856 157 Q CB 0.047 28.789 28.738 0.006 0.000 0.902 157 Q HN 0.231 nan 8.270 nan 0.000 0.425 158 K N 0.231 120.632 120.400 0.002 0.000 2.404 158 K HA 0.014 4.334 4.320 -0.001 0.000 0.194 158 K C 0.168 176.779 176.600 0.019 0.000 1.023 158 K CA 0.015 56.306 56.287 0.008 0.000 1.094 158 K CB 0.237 32.735 32.500 -0.004 0.000 0.841 158 K HN 0.106 nan 8.250 nan 0.000 0.523 159 N N 0.441 119.153 118.700 0.019 0.000 2.735 159 N HA -0.170 4.570 4.740 -0.001 0.000 0.248 159 N C -0.475 175.076 175.510 0.069 0.000 1.083 159 N CA 1.039 54.120 53.050 0.052 0.000 0.703 159 N CB -0.957 37.575 38.487 0.075 0.000 1.005 159 N HN 0.473 nan 8.380 nan 0.000 0.550 160 G N -1.172 107.588 108.800 -0.068 0.000 2.896 160 G HA2 0.717 4.676 3.960 -0.001 0.000 0.247 160 G HA3 0.717 4.676 3.960 -0.001 0.000 0.247 160 G C -0.740 173.855 174.900 -0.508 0.000 1.187 160 G CA -0.250 44.645 45.100 -0.341 0.000 0.837 160 G HN 0.576 nan 8.290 nan 0.000 0.559 161 I N -2.574 117.592 120.570 -0.674 0.000 2.828 161 I HA 0.763 4.932 4.170 -0.001 0.000 0.302 161 I C -1.157 174.807 176.117 -0.255 0.000 1.101 161 I CA -1.147 59.864 61.300 -0.481 0.000 1.031 161 I CB 2.650 40.251 38.000 -0.666 0.000 1.231 161 I HN 0.184 nan 8.210 nan 0.000 0.427 162 K N 3.242 123.562 120.400 -0.132 0.000 2.270 162 K HA 0.788 5.107 4.320 -0.001 0.000 0.255 162 K C -1.468 175.140 176.600 0.013 0.000 0.936 162 K CA -0.831 55.438 56.287 -0.030 0.000 0.809 162 K CB 2.800 35.304 32.500 0.006 0.000 1.131 162 K HN 0.493 nan 8.250 nan 0.000 0.427 163 V N 2.687 122.648 119.914 0.078 0.000 2.709 163 V HA 0.440 4.559 4.120 -0.001 0.000 0.308 163 V C -0.717 175.477 176.094 0.165 0.000 1.062 163 V CA -1.005 61.387 62.300 0.153 0.000 0.901 163 V CB 2.102 34.059 31.823 0.223 0.000 1.003 163 V HN 0.815 nan 8.190 nan 0.000 0.425 164 N N 3.287 122.114 118.700 0.210 0.000 2.308 164 N HA 0.779 5.518 4.740 -0.001 0.000 0.283 164 N C -1.550 174.121 175.510 0.268 0.000 1.105 164 N CA -0.265 52.801 53.050 0.028 0.000 0.840 164 N CB 3.257 41.684 38.487 -0.100 0.000 1.633 164 N HN 0.683 nan 8.380 nan 0.000 0.476 165 F N -1.225 118.682 119.950 -0.073 0.000 2.799 165 F HA 0.470 4.996 4.527 -0.001 0.000 0.316 165 F C -1.449 174.288 175.800 -0.105 0.000 1.155 165 F CA -1.111 56.870 58.000 -0.031 0.000 0.916 165 F CB 1.418 40.371 39.000 -0.079 0.000 1.294 165 F HN 0.120 nan 8.300 nan 0.000 0.447 166 K N 2.613 123.059 120.400 0.076 0.000 2.483 166 K HA 0.547 4.867 4.320 -0.001 0.000 0.256 166 K C -1.406 175.142 176.600 -0.087 0.000 0.961 166 K CA -0.634 55.630 56.287 -0.038 0.000 0.873 166 K CB 1.012 33.511 32.500 -0.001 0.000 1.107 166 K HN 0.650 nan 8.250 nan 0.000 0.432 167 I N 3.969 124.391 120.570 -0.247 0.000 2.474 167 I HA 0.206 4.375 4.170 -0.001 0.000 0.287 167 I C 0.173 176.119 176.117 -0.285 0.000 1.048 167 I CA -0.552 60.427 61.300 -0.535 0.000 1.383 167 I CB 1.110 38.749 38.000 -0.601 0.000 1.412 167 I HN 0.506 nan 8.210 nan 0.000 0.531 168 R N 5.234 125.701 120.500 -0.056 0.000 2.215 168 R HA 0.329 4.668 4.340 -0.001 0.000 0.336 168 R C -0.526 175.682 176.300 -0.153 0.000 0.996 168 R CA -0.404 55.673 56.100 -0.038 0.000 0.847 168 R CB 0.338 30.668 30.300 0.050 0.000 1.127 168 R HN 0.368 nan 8.270 nan 0.000 0.465 169 H N 2.060 121.142 119.070 0.021 0.000 2.552 169 H HA 0.255 4.810 4.556 -0.001 0.000 0.311 169 H C -0.219 175.124 175.328 0.025 0.000 1.071 169 H CA -0.721 55.330 56.048 0.005 0.000 1.307 169 H CB 1.016 30.829 29.762 0.084 0.000 1.416 169 H HN 0.365 nan 8.280 nan 0.000 0.464 170 N N 3.344 122.120 118.700 0.126 0.000 2.497 170 N HA 0.107 4.846 4.740 -0.001 0.000 0.268 170 N C 0.336 175.905 175.510 0.098 0.000 1.171 170 N CA 0.021 53.124 53.050 0.089 0.000 0.948 170 N CB 1.015 39.540 38.487 0.062 0.000 1.069 170 N HN 0.466 nan 8.380 nan 0.000 0.460 171 I N 0.953 121.571 120.570 0.080 0.000 2.566 171 I HA 0.076 4.246 4.170 -0.001 0.000 0.303 171 I C 1.852 178.003 176.117 0.057 0.000 0.983 171 I CA -0.584 60.757 61.300 0.067 0.000 1.235 171 I CB 1.275 39.311 38.000 0.061 0.000 1.386 171 I HN 0.590 nan 8.210 nan 0.000 0.494 172 E N 2.591 122.823 120.200 0.053 0.000 2.333 172 E HA -0.240 4.109 4.350 -0.001 0.000 0.198 172 E C 0.471 177.094 176.600 0.039 0.000 1.007 172 E CA 1.263 57.692 56.400 0.049 0.000 0.845 172 E CB -0.194 29.535 29.700 0.047 0.000 0.766 172 E HN 0.770 nan 8.360 nan 0.000 0.507 173 D N -0.444 119.978 120.400 0.036 0.000 2.340 173 D HA 0.105 4.744 4.640 -0.001 0.000 0.217 173 D C 1.304 177.621 176.300 0.029 0.000 1.081 173 D CA 0.460 54.478 54.000 0.030 0.000 0.842 173 D CB 0.552 41.368 40.800 0.027 0.000 0.934 173 D HN 0.332 nan 8.370 nan 0.000 0.511 174 G N 0.218 109.037 108.800 0.032 0.000 2.213 174 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.236 174 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.236 174 G C 0.504 175.422 174.900 0.030 0.000 0.991 174 G CA 0.353 45.470 45.100 0.029 0.000 0.629 174 G HN 0.789 nan 8.290 nan 0.000 0.517 175 S N -0.887 114.834 115.700 0.035 0.000 0.000 175 S HA 0.778 5.247 4.470 -0.001 0.000 0.000 175 S C 0.037 174.666 174.600 0.048 0.000 0.000 175 S CA -0.001 58.222 58.200 0.037 0.000 0.000 175 S CB 2.273 65.496 63.200 0.037 0.000 0.000 175 S HN 1.111 nan 8.310 nan 0.000 0.000 176 V N 1.649 121.594 119.914 0.053 0.000 2.588 176 V HA 0.489 4.608 4.120 -0.001 0.000 0.304 176 V C -0.753 175.395 176.094 0.089 0.000 1.042 176 V CA -0.632 61.708 62.300 0.068 0.000 0.877 176 V CB 1.563 33.414 31.823 0.048 0.000 0.996 176 V HN 0.938 nan 8.190 nan 0.000 0.425 177 Q N 3.667 123.550 119.800 0.138 0.000 2.368 177 Q HA 0.531 4.870 4.340 -0.001 0.000 0.256 177 Q C -1.190 174.933 176.000 0.205 0.000 0.980 177 Q CA -0.205 55.712 55.803 0.189 0.000 0.887 177 Q CB 1.337 30.220 28.738 0.243 0.000 1.221 177 Q HN 0.649 nan 8.270 nan 0.000 0.458 178 L N 3.245 124.551 121.223 0.138 0.000 2.371 178 L HA 0.714 5.053 4.340 -0.001 0.000 0.272 178 L C -0.762 176.146 176.870 0.063 0.000 1.124 178 L CA 0.216 55.099 54.840 0.071 0.000 0.816 178 L CB 1.343 43.425 42.059 0.039 0.000 1.129 178 L HN 0.784 nan 8.230 nan 0.000 0.448 179 A N 4.050 126.837 122.820 -0.054 0.000 2.466 179 A HA 0.406 4.725 4.320 -0.001 0.000 0.291 179 A C -1.028 176.482 177.584 -0.124 0.000 1.234 179 A CA -0.725 51.153 52.037 -0.264 0.000 0.752 179 A CB 0.094 18.837 19.000 -0.428 0.000 1.153 179 A HN 0.659 nan 8.150 nan 0.000 0.458 180 D N 2.154 122.494 120.400 -0.100 0.000 2.317 180 D HA 0.251 4.890 4.640 -0.001 0.000 0.252 180 D C -0.676 175.566 176.300 -0.098 0.000 1.174 180 D CA 0.674 54.644 54.000 -0.050 0.000 0.866 180 D CB 0.695 41.528 40.800 0.055 0.000 1.127 180 D HN 0.548 nan 8.370 nan 0.000 0.467 181 H N 1.721 120.477 119.070 -0.523 0.000 2.504 181 H HA 0.271 4.826 4.556 -0.002 0.000 0.322 181 H C -0.753 174.196 175.328 -0.633 0.000 1.055 181 H CA -0.252 55.421 56.048 -0.625 0.000 1.231 181 H CB 0.455 29.400 29.762 -1.361 0.000 1.417 181 H HN 0.290 nan 8.280 nan 0.000 0.472 182 Y N 1.668 121.923 120.300 -0.076 0.000 2.341 182 Y HA 0.332 4.882 4.550 -0.001 0.000 0.338 182 Y C 0.143 176.052 175.900 0.016 0.000 0.965 182 Y CA -0.612 57.492 58.100 0.007 0.000 1.108 182 Y CB 1.615 40.127 38.460 0.086 0.000 1.180 182 Y HN 0.547 nan 8.280 nan 0.000 0.458 183 Q N 2.819 122.716 119.800 0.163 0.000 2.359 183 Q HA 0.482 4.821 4.340 -0.001 0.000 0.274 183 Q C -1.823 174.249 176.000 0.121 0.000 1.074 183 Q CA -0.994 54.903 55.803 0.156 0.000 0.810 183 Q CB 2.338 31.206 28.738 0.218 0.000 1.342 183 Q HN 0.553 nan 8.270 nan 0.000 0.427 184 Q N 2.229 122.088 119.800 0.098 0.000 2.331 184 Q HA 0.485 4.824 4.340 -0.001 0.000 0.272 184 Q C -1.854 174.167 176.000 0.035 0.000 1.062 184 Q CA -0.522 55.305 55.803 0.040 0.000 0.806 184 Q CB 2.155 30.916 28.738 0.039 0.000 1.312 184 Q HN 0.760 nan 8.270 nan 0.000 0.431 185 N N 0.750 119.407 118.700 -0.071 0.000 2.284 185 N HA 0.649 5.388 4.740 -0.001 0.000 0.300 185 N C -1.354 174.110 175.510 -0.077 0.000 1.047 185 N CA -0.350 52.670 53.050 -0.050 0.000 0.821 185 N CB 2.092 40.460 38.487 -0.198 0.000 1.337 185 N HN 0.532 nan 8.380 nan 0.000 0.482 186 T N -1.787 112.860 114.554 0.155 0.000 2.912 186 T HA 0.619 4.968 4.350 -0.001 0.000 0.299 186 T C -3.091 171.814 174.700 0.341 0.000 1.052 186 T CA -2.119 60.100 62.100 0.198 0.000 0.996 186 T CB 2.192 71.130 68.868 0.116 0.000 1.070 186 T HN 0.098 nan 8.240 nan 0.000 0.465 187 P HA 0.347 nan 4.420 nan 0.000 0.271 187 P C 0.602 178.007 177.300 0.175 0.000 1.218 187 P CA -0.517 62.740 63.100 0.262 0.000 0.780 187 P CB 0.861 32.663 31.700 0.170 0.000 0.901 188 I N 0.480 121.136 120.570 0.144 0.000 2.400 188 I HA 0.007 4.176 4.170 -0.001 0.000 0.248 188 I C 1.671 177.829 176.117 0.068 0.000 1.109 188 I CA 0.947 62.304 61.300 0.095 0.000 1.425 188 I CB -0.615 37.429 38.000 0.074 0.000 1.094 188 I HN 0.423 nan 8.210 nan 0.000 0.425 189 G N 0.863 109.698 108.800 0.059 0.000 2.621 189 G HA2 0.115 4.075 3.960 -0.001 0.000 0.271 189 G HA3 0.115 4.075 3.960 -0.001 0.000 0.271 189 G C -0.291 174.634 174.900 0.041 0.000 1.236 189 G CA -0.058 45.066 45.100 0.041 0.000 0.958 189 G HN 0.414 nan 8.290 nan 0.000 0.512 190 D N -1.606 118.811 120.400 0.029 0.000 2.402 190 D HA 0.272 4.911 4.640 -0.001 0.000 0.216 190 D C 1.146 177.458 176.300 0.020 0.000 1.128 190 D CA -0.041 53.976 54.000 0.028 0.000 0.833 190 D CB 0.421 41.235 40.800 0.024 0.000 0.971 190 D HN 0.532 nan 8.370 nan 0.000 0.503 191 G N 1.057 109.865 108.800 0.014 0.000 2.616 191 G HA2 0.450 4.409 3.960 -0.001 0.000 0.268 191 G HA3 0.450 4.409 3.960 -0.001 0.000 0.268 191 G C -2.092 172.810 174.900 0.003 0.000 1.213 191 G CA -1.136 43.966 45.100 0.004 0.000 0.926 191 G HN 0.032 nan 8.290 nan 0.000 0.523 192 P HA 0.351 nan 4.420 nan 0.000 0.274 192 P C -0.210 177.077 177.300 -0.021 0.000 1.231 192 P CA -0.250 62.848 63.100 -0.004 0.000 0.790 192 P CB 1.372 33.066 31.700 -0.010 0.000 0.951 193 V N -0.749 119.160 119.914 -0.009 0.000 3.074 193 V HA 0.524 4.643 4.120 -0.001 0.000 0.314 193 V C -0.317 175.773 176.094 -0.007 0.000 1.117 193 V CA -1.323 60.952 62.300 -0.042 0.000 1.014 193 V CB 1.623 33.429 31.823 -0.030 0.000 1.057 193 V HN 0.264 nan 8.190 nan 0.000 0.438 194 L N 2.595 123.796 121.223 -0.037 0.000 2.278 194 L HA 0.446 4.785 4.340 -0.001 0.000 0.287 194 L C -0.472 176.448 176.870 0.084 0.000 1.072 194 L CA -0.186 54.640 54.840 -0.023 0.000 0.819 194 L CB 0.741 42.737 42.059 -0.105 0.000 1.176 194 L HN 0.489 nan 8.230 nan 0.000 0.435 195 L N 6.655 127.917 121.223 0.065 0.000 2.260 195 L HA 0.429 4.768 4.340 -0.001 0.000 0.289 195 L C -1.875 175.053 176.870 0.095 0.000 1.057 195 L CA -1.672 53.213 54.840 0.076 0.000 0.811 195 L CB 0.939 43.029 42.059 0.050 0.000 1.184 195 L HN 0.406 nan 8.230 nan 0.000 0.429 196 P HA 0.245 nan 4.420 nan 0.000 0.284 196 P C -1.051 176.418 177.300 0.283 0.000 1.258 196 P CA -0.682 62.606 63.100 0.313 0.000 0.824 196 P CB 1.427 33.349 31.700 0.370 0.000 1.038 197 D N 0.874 121.474 120.400 0.333 0.000 2.361 197 D HA 0.083 4.722 4.640 -0.001 0.000 0.239 197 D C 0.342 176.736 176.300 0.157 0.000 1.200 197 D CA 0.297 54.374 54.000 0.129 0.000 0.915 197 D CB 0.105 40.901 40.800 -0.006 0.000 1.170 197 D HN 0.255 nan 8.370 nan 0.000 0.444 198 N N 1.770 120.543 118.700 0.122 0.000 2.412 198 N HA 0.044 4.784 4.740 -0.001 0.000 0.258 198 N C 0.203 175.838 175.510 0.210 0.000 1.236 198 N CA 0.565 53.699 53.050 0.141 0.000 0.882 198 N CB 0.190 38.738 38.487 0.101 0.000 1.066 198 N HN 0.484 nan 8.380 nan 0.000 0.465 199 H N -0.782 118.344 119.070 0.093 0.000 2.917 199 H HA 0.383 4.938 4.556 -0.001 0.000 0.269 199 H C -1.352 174.084 175.328 0.181 0.000 1.488 199 H CA -0.861 55.237 56.048 0.082 0.000 1.173 199 H CB 0.682 30.396 29.762 -0.081 0.000 1.868 199 H HN 0.528 nan 8.280 nan 0.000 0.600 200 Y N -0.417 119.843 120.300 -0.068 0.000 2.615 200 Y HA 0.696 5.245 4.550 -0.001 0.000 0.341 200 Y C -1.763 174.033 175.900 -0.172 0.000 1.089 200 Y CA -1.448 56.492 58.100 -0.266 0.000 1.049 200 Y CB 1.522 39.714 38.460 -0.447 0.000 1.296 200 Y HN 0.510 nan 8.280 nan 0.000 0.470 201 L N 2.596 123.735 121.223 -0.141 0.000 2.307 201 L HA 0.542 4.881 4.340 -0.001 0.000 0.284 201 L C -0.049 176.786 176.870 -0.058 0.000 1.023 201 L CA -0.965 53.774 54.840 -0.168 0.000 0.810 201 L CB 1.922 43.895 42.059 -0.144 0.000 1.231 201 L HN 0.792 nan 8.230 nan 0.000 0.423 202 S N 1.902 117.570 115.700 -0.053 0.000 2.438 202 S HA 0.523 4.992 4.470 -0.001 0.000 0.293 202 S C -0.086 174.516 174.600 0.003 0.000 1.141 202 S CA -0.540 57.683 58.200 0.038 0.000 1.080 202 S CB 0.532 63.775 63.200 0.072 0.000 0.978 202 S HN 0.697 nan 8.310 nan 0.000 0.479 203 T N 2.334 116.894 114.554 0.010 0.000 2.918 203 T HA 0.730 5.079 4.350 -0.001 0.000 0.286 203 T C -0.883 173.856 174.700 0.065 0.000 1.026 203 T CA -0.841 61.280 62.100 0.036 0.000 1.031 203 T CB 1.511 70.393 68.868 0.025 0.000 1.046 203 T HN 0.784 nan 8.240 nan 0.000 0.479 204 Q N 0.624 120.482 119.800 0.096 0.000 2.340 204 Q HA 0.695 5.035 4.340 -0.001 0.000 0.276 204 Q C -1.783 174.282 176.000 0.107 0.000 1.048 204 Q CA -0.977 54.892 55.803 0.111 0.000 0.832 204 Q CB 2.068 30.871 28.738 0.108 0.000 1.373 204 Q HN 0.601 nan 8.270 nan 0.000 0.409 205 S N 0.565 116.330 115.700 0.109 0.000 2.540 205 S HA 0.864 5.333 4.470 -0.001 0.000 0.275 205 S C -1.473 173.151 174.600 0.040 0.000 1.123 205 S CA -0.592 57.618 58.200 0.017 0.000 0.907 205 S CB 1.897 65.043 63.200 -0.090 0.000 1.081 205 S HN 0.813 nan 8.310 nan 0.000 0.476 206 A N 3.071 125.880 122.820 -0.017 0.000 2.330 206 A HA 0.791 5.110 4.320 -0.001 0.000 0.313 206 A C -0.885 176.657 177.584 -0.071 0.000 1.124 206 A CA -0.626 51.404 52.037 -0.011 0.000 0.774 206 A CB 0.417 19.429 19.000 0.021 0.000 1.198 206 A HN 0.763 nan 8.150 nan 0.000 0.465 207 L N 2.509 123.660 121.223 -0.119 0.000 2.309 207 L HA 0.749 5.088 4.340 -0.001 0.000 0.282 207 L C 0.534 177.359 176.870 -0.074 0.000 1.036 207 L CA -0.373 54.327 54.840 -0.234 0.000 0.806 207 L CB 1.733 43.374 42.059 -0.696 0.000 1.220 207 L HN 0.904 nan 8.230 nan 0.000 0.429 208 S N 1.472 117.220 115.700 0.079 0.000 2.752 208 S HA 0.693 5.162 4.470 -0.001 0.000 0.284 208 S C -1.296 173.418 174.600 0.189 0.000 1.189 208 S CA -1.125 57.191 58.200 0.193 0.000 0.835 208 S CB 2.526 65.778 63.200 0.088 0.000 1.192 208 S HN 0.377 nan 8.310 nan 0.000 0.506 209 K N 0.942 121.415 120.400 0.122 0.000 2.318 209 K HA 0.492 4.811 4.320 -0.001 0.000 0.249 209 K C -1.670 175.063 176.600 0.221 0.000 0.942 209 K CA -0.533 55.828 56.287 0.124 0.000 0.808 209 K CB 1.756 34.254 32.500 -0.004 0.000 1.189 209 K HN 0.803 nan 8.250 nan 0.000 0.428 210 D N 3.479 124.126 120.400 0.411 0.000 2.339 210 D HA 0.124 4.763 4.640 -0.001 0.000 0.241 210 D C -1.391 174.933 176.300 0.040 0.000 1.183 210 D CA -2.013 52.037 54.000 0.084 0.000 0.859 210 D CB 1.142 41.870 40.800 -0.121 0.000 1.067 210 D HN 0.106 nan 8.370 nan 0.000 0.484 211 P HA -0.075 nan 4.420 nan 0.000 0.226 211 P C 0.070 177.362 177.300 -0.013 0.000 1.153 211 P CA 0.722 63.831 63.100 0.016 0.000 0.777 211 P CB 0.306 32.011 31.700 0.010 0.000 0.794 212 N N -0.612 118.062 118.700 -0.044 0.000 2.280 212 N HA 0.027 4.766 4.740 -0.001 0.000 0.192 212 N C 0.159 175.612 175.510 -0.096 0.000 1.109 212 N CA -0.112 52.903 53.050 -0.058 0.000 0.855 212 N CB 0.098 38.552 38.487 -0.055 0.000 0.974 212 N HN 0.060 nan 8.380 nan 0.000 0.482 213 E N 1.072 121.175 120.200 -0.160 0.000 2.109 213 E HA 0.192 4.541 4.350 -0.001 0.000 0.278 213 E C 0.060 176.588 176.600 -0.120 0.000 0.954 213 E CA -0.204 56.042 56.400 -0.256 0.000 0.779 213 E CB 0.793 30.063 29.700 -0.717 0.000 1.093 213 E HN -0.022 nan 8.360 nan 0.000 0.401 214 K N 2.990 123.357 120.400 -0.054 0.000 2.356 214 K HA 0.197 4.517 4.320 -0.001 0.000 0.195 214 K C 0.297 176.930 176.600 0.053 0.000 1.037 214 K CA 0.044 56.338 56.287 0.011 0.000 1.014 214 K CB 0.375 32.878 32.500 0.004 0.000 0.815 214 K HN 0.324 nan 8.250 nan 0.000 0.507 215 R N 1.613 122.143 120.500 0.049 0.000 2.679 215 R HA 0.022 4.361 4.340 -0.001 0.000 0.269 215 R C -0.122 176.330 176.300 0.254 0.000 1.076 215 R CA -0.409 55.761 56.100 0.116 0.000 1.160 215 R CB 0.269 30.625 30.300 0.094 0.000 1.054 215 R HN -0.044 nan 8.270 nan 0.000 0.507 216 D N 1.981 122.538 120.400 0.262 0.000 2.417 216 D HA 0.007 4.646 4.640 -0.001 0.000 0.250 216 D C -0.491 176.130 176.300 0.534 0.000 1.166 216 D CA 0.670 54.892 54.000 0.369 0.000 0.881 216 D CB 0.340 41.323 40.800 0.305 0.000 1.164 216 D HN 0.532 nan 8.370 nan 0.000 0.467 217 H N 1.485 120.659 119.070 0.174 0.000 2.981 217 H HA 0.509 5.064 4.556 -0.001 0.000 0.327 217 H C -1.658 173.156 175.328 -0.857 0.000 1.342 217 H CA -1.122 54.781 56.048 -0.242 0.000 1.123 217 H CB 0.895 30.594 29.762 -0.105 0.000 1.851 217 H HN 0.418 nan 8.280 nan 0.000 0.531 218 M N 2.282 121.333 119.600 -0.916 0.000 2.322 218 M HA 0.448 4.927 4.480 -0.001 0.000 0.286 218 M C -2.079 174.155 176.300 -0.110 0.000 1.111 218 M CA -0.753 54.157 55.300 -0.650 0.000 0.941 218 M CB 2.086 34.173 32.600 -0.854 0.000 1.671 218 M HN 0.386 nan 8.290 nan 0.000 0.470 219 V N 5.752 125.660 119.914 -0.009 0.000 2.427 219 V HA 0.564 4.683 4.120 -0.001 0.000 0.286 219 V C -0.587 175.507 176.094 -0.000 0.000 1.034 219 V CA -0.554 61.754 62.300 0.014 0.000 0.893 219 V CB 1.595 33.437 31.823 0.032 0.000 0.982 219 V HN 0.817 nan 8.190 nan 0.000 0.452 220 L N 5.119 126.336 121.223 -0.010 0.000 2.386 220 L HA 0.643 4.982 4.340 -0.001 0.000 0.271 220 L C -1.297 175.495 176.870 -0.129 0.000 0.993 220 L CA -0.780 54.037 54.840 -0.039 0.000 0.819 220 L CB 2.068 44.177 42.059 0.083 0.000 1.294 220 L HN 0.537 nan 8.230 nan 0.000 0.414 221 L N 3.943 125.060 121.223 -0.177 0.000 2.349 221 L HA 0.555 4.894 4.340 -0.001 0.000 0.278 221 L C -0.917 175.723 176.870 -0.384 0.000 0.996 221 L CA 0.134 54.801 54.840 -0.289 0.000 0.825 221 L CB 1.770 43.719 42.059 -0.182 0.000 1.243 221 L HN 0.613 nan 8.230 nan 0.000 0.412 222 E N 3.681 123.478 120.200 -0.672 0.000 2.293 222 E HA 0.589 4.938 4.350 -0.001 0.000 0.270 222 E C -1.875 174.273 176.600 -0.754 0.000 0.879 222 E CA -0.560 55.487 56.400 -0.589 0.000 0.756 222 E CB 1.503 30.828 29.700 -0.625 0.000 1.208 222 E HN 0.510 nan 8.360 nan 0.000 0.428 223 F N 2.440 122.325 119.950 -0.108 0.000 2.529 223 F HA 0.534 5.061 4.527 -0.001 0.000 0.320 223 F C -0.734 175.059 175.800 -0.011 0.000 1.118 223 F CA -0.815 57.165 58.000 -0.033 0.000 0.915 223 F CB 1.935 40.926 39.000 -0.014 0.000 1.161 223 F HN 0.114 nan 8.300 nan 0.000 0.445 224 V N 1.972 121.993 119.914 0.179 0.000 2.686 224 V HA 0.622 4.741 4.120 -0.001 0.000 0.306 224 V C -0.716 175.403 176.094 0.042 0.000 1.065 224 V CA -0.647 61.702 62.300 0.081 0.000 0.894 224 V CB 2.235 34.090 31.823 0.054 0.000 1.004 224 V HN 0.800 nan 8.190 nan 0.000 0.424 225 T N 3.391 117.925 114.554 -0.032 0.000 2.881 225 T HA 0.714 5.063 4.350 -0.001 0.000 0.290 225 T C 0.046 174.594 174.700 -0.253 0.000 1.000 225 T CA -0.295 61.740 62.100 -0.108 0.000 0.978 225 T CB 1.799 70.626 68.868 -0.068 0.000 0.997 225 T HN 0.991 nan 8.240 nan 0.000 0.443 226 A N 2.331 124.895 122.820 -0.426 0.000 2.371 226 A HA 0.873 5.192 4.320 -0.001 0.000 0.257 226 A C 0.344 177.641 177.584 -0.478 0.000 1.089 226 A CA -0.212 51.472 52.037 -0.589 0.000 0.794 226 A CB 0.085 18.354 19.000 -1.219 0.000 1.029 226 A HN 1.255 nan 8.150 nan 0.000 0.488 227 A N -0.229 122.242 122.820 -0.582 0.000 2.557 227 A HA 0.796 5.115 4.320 -0.001 0.000 0.292 227 A C 0.595 177.851 177.584 -0.548 0.000 1.139 227 A CA -0.011 51.687 52.037 -0.564 0.000 0.665 227 A CB 0.132 18.732 19.000 -0.668 0.000 1.285 227 A HN 2.639 nan 8.150 nan 0.000 0.433 228 G N -1.356 107.313 108.800 -0.217 0.000 2.176 228 G HA2 -0.099 3.860 3.960 -0.001 0.000 0.232 228 G HA3 -0.099 3.860 3.960 -0.001 0.000 0.232 228 G C -0.136 174.816 174.900 0.087 0.000 0.986 228 G CA 0.251 45.405 45.100 0.091 0.000 0.643 228 G HN 1.057 nan 8.290 nan 0.000 0.522 229 I N 1.884 122.478 120.570 0.041 0.000 2.418 229 I HA 0.541 4.710 4.170 -0.001 0.000 0.287 229 I C 0.549 176.779 176.117 0.188 0.000 1.008 229 I CA -0.225 61.118 61.300 0.072 0.000 1.104 229 I CB 1.990 39.963 38.000 -0.046 0.000 1.264 229 I HN 0.226 nan 8.210 nan 0.000 0.438 230 T N 0.000 114.619 114.554 0.108 0.000 3.816 230 T HA 0.000 4.349 4.350 -0.001 0.000 0.228 230 T CA 0.000 62.114 62.100 0.024 0.000 1.349 230 T CB 0.000 68.869 68.868 0.002 0.000 0.612 230 T HN 0.000 nan 8.240 nan 0.000 0.658