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 1nxz_1_A DATA FIRST_RESID 2 DATA SEQUENCE RIPRIYHPIS LENQTQCYLS EDAANHVARV LRXTEGEQLE LFDGSNHIYP DATA SEQUENCE AKIIESNKKS VKVEILGREL ADKESHLKIH LGQVISRGER XEFTIQKSVE DATA SEQUENCE LGVNVITPLW SERCGVKLDA ERXDKKIQQW QKIAIAACEQ CGRNIVPEIR DATA SEQUENCE PLXKLQDWCA ENDGALKLNL HPRAHYSIKT LPTIPAGGVR LLIGSEGGLS DATA SEQUENCE AQEIAQTEQQ GFTEILLGKR VLRTETASLA AISALQICFG DLGEAA 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 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.320 176.300 0.033 0.000 0.893 2 R CA 0.000 56.114 56.100 0.023 0.000 0.921 2 R CB 0.000 30.312 30.300 0.020 0.000 0.687 3 I N 2.753 123.346 120.570 0.037 0.000 2.371 3 I HA 0.333 4.503 4.170 0.000 0.000 0.290 3 I C -1.808 174.351 176.117 0.070 0.000 1.028 3 I CA -2.248 59.082 61.300 0.050 0.000 1.345 3 I CB 1.309 39.339 38.000 0.049 0.000 1.407 3 I HN 0.424 nan 8.210 nan 0.000 0.501 4 P HA 0.136 nan 4.420 nan 0.000 0.271 4 P C -0.885 176.506 177.300 0.151 0.000 1.216 4 P CA -0.197 62.977 63.100 0.124 0.000 0.771 4 P CB 0.634 32.422 31.700 0.146 0.000 0.864 5 R N 2.714 123.318 120.500 0.173 0.000 2.349 5 R HA 0.574 4.914 4.340 0.000 0.000 0.299 5 R C -0.108 176.395 176.300 0.338 0.000 1.027 5 R CA -0.692 55.563 56.100 0.257 0.000 0.958 5 R CB 0.862 31.283 30.300 0.202 0.000 1.047 5 R HN 0.456 nan 8.270 nan 0.000 0.468 6 I N 3.564 124.360 120.570 0.376 0.000 2.499 6 I HA 0.120 4.290 4.170 0.000 0.000 0.288 6 I C -0.739 175.366 176.117 -0.020 0.000 1.048 6 I CA -1.017 60.417 61.300 0.223 0.000 1.062 6 I CB 1.380 39.470 38.000 0.151 0.000 1.238 6 I HN 0.599 nan 8.210 nan 0.000 0.426 7 Y N 6.406 126.472 120.300 -0.389 0.000 2.319 7 Y HA 0.254 4.804 4.550 0.000 0.000 0.328 7 Y C -0.205 175.481 175.900 -0.357 0.000 1.133 7 Y CA 0.214 57.790 58.100 -0.873 0.000 1.265 7 Y CB 0.470 38.510 38.460 -0.700 0.000 1.218 7 Y HN 0.502 nan 8.280 nan 0.000 0.508 8 H N 7.919 126.280 119.070 -1.182 0.000 2.505 8 H HA 0.272 4.828 4.556 0.000 0.000 0.338 8 H C -2.100 172.572 175.328 -1.094 0.000 1.057 8 H CA -2.361 53.190 56.048 -0.827 0.000 1.202 8 H CB 2.347 31.805 29.762 -0.506 0.000 1.466 8 H HN 0.532 nan 8.280 nan 0.000 0.499 9 P HA -0.020 nan 4.420 nan 0.000 0.226 9 P C 0.070 177.178 177.300 -0.319 0.000 1.146 9 P CA 1.087 63.876 63.100 -0.517 0.000 0.773 9 P CB 0.406 31.888 31.700 -0.363 0.000 0.772 10 I N -2.919 117.477 120.570 -0.291 0.000 3.006 10 I HA 0.276 4.446 4.170 0.000 0.000 0.306 10 I C -0.538 175.573 176.117 -0.010 0.000 1.250 10 I CA -1.400 59.850 61.300 -0.083 0.000 0.996 10 I CB 2.182 40.156 38.000 -0.044 0.000 1.261 10 I HN -0.469 nan 8.210 nan 0.000 0.442 11 S N 4.268 119.957 115.700 -0.018 0.000 2.575 11 S HA 0.161 4.632 4.470 0.000 0.000 0.295 11 S C 0.631 175.159 174.600 -0.120 0.000 1.267 11 S CA 0.110 58.288 58.200 -0.036 0.000 1.074 11 S CB 0.066 63.268 63.200 0.004 0.000 0.829 11 S HN 0.521 nan 8.310 nan 0.000 0.497 12 L N 3.479 124.516 121.223 -0.309 0.000 2.607 12 L HA 0.291 4.631 4.340 0.000 0.000 0.228 12 L C 1.112 177.806 176.870 -0.292 0.000 1.123 12 L CA -0.042 54.482 54.840 -0.527 0.000 0.890 12 L CB -0.151 41.199 42.059 -1.183 0.000 1.103 12 L HN 0.694 nan 8.230 nan 0.000 0.468 13 E N 1.644 121.819 120.200 -0.042 0.000 2.480 13 E HA -0.119 4.231 4.350 0.000 0.000 0.258 13 E C -0.055 176.568 176.600 0.038 0.000 0.984 13 E CA 0.228 56.695 56.400 0.111 0.000 0.930 13 E CB 0.013 29.762 29.700 0.083 0.000 0.936 13 E HN 0.304 nan 8.360 nan 0.000 0.466 14 N N 2.765 121.500 118.700 0.058 0.000 2.754 14 N HA -0.185 4.555 4.740 0.000 0.000 0.248 14 N C -1.254 174.253 175.510 -0.005 0.000 1.093 14 N CA 0.249 53.312 53.050 0.021 0.000 0.699 14 N CB -0.324 38.168 38.487 0.010 0.000 1.016 14 N HN 0.500 nan 8.380 nan 0.000 0.552 15 Q N -0.636 119.151 119.800 -0.022 0.000 2.337 15 Q HA 0.333 4.673 4.340 0.000 0.000 0.266 15 Q C 1.303 177.272 176.000 -0.052 0.000 1.023 15 Q CA -0.227 55.540 55.803 -0.060 0.000 0.829 15 Q CB 1.776 30.437 28.738 -0.129 0.000 1.306 15 Q HN 0.349 nan 8.270 nan 0.000 0.449 16 T N -1.565 112.958 114.554 -0.051 0.000 3.010 16 T HA 0.154 4.504 4.350 0.000 0.000 0.252 16 T C 0.380 175.037 174.700 -0.072 0.000 1.047 16 T CA 0.488 62.560 62.100 -0.045 0.000 1.140 16 T CB 0.537 69.385 68.868 -0.033 0.000 0.885 16 T HN 0.480 nan 8.240 nan 0.000 0.464 17 Q N -0.156 119.587 119.800 -0.095 0.000 2.462 17 Q HA 0.635 4.975 4.340 0.000 0.000 0.285 17 Q C -1.395 174.509 176.000 -0.160 0.000 1.035 17 Q CA -1.193 54.529 55.803 -0.135 0.000 0.799 17 Q CB 2.749 31.408 28.738 -0.132 0.000 1.452 17 Q HN 0.631 nan 8.270 nan 0.000 0.404 18 C N -1.403 117.765 119.300 -0.220 0.000 3.306 18 C HA 0.664 5.125 4.460 0.000 0.000 0.335 18 C C -1.847 173.015 174.990 -0.213 0.000 1.382 18 C CA -0.726 58.189 59.018 -0.172 0.000 1.254 18 C CB 0.367 27.946 27.740 -0.269 0.000 1.555 18 C HN 0.864 nan 8.230 nan 0.000 0.463 19 Y N 1.661 121.971 120.300 0.017 0.000 2.330 19 Y HA 0.654 5.204 4.550 0.000 0.000 0.336 19 Y C 0.741 176.714 175.900 0.121 0.000 1.036 19 Y CA -0.517 57.608 58.100 0.042 0.000 1.125 19 Y CB 1.076 39.554 38.460 0.030 0.000 1.194 19 Y HN 0.644 nan 8.280 nan 0.000 0.469 20 L N 2.688 124.039 121.223 0.214 0.000 2.473 20 L HA 0.186 4.527 4.340 0.000 0.000 0.268 20 L C 0.846 177.790 176.870 0.125 0.000 1.215 20 L CA -0.535 54.423 54.840 0.195 0.000 0.823 20 L CB 0.406 42.540 42.059 0.124 0.000 1.099 20 L HN 0.743 nan 8.230 nan 0.000 0.483 21 S N 0.013 115.724 115.700 0.019 0.000 2.580 21 S HA -0.064 4.406 4.470 0.000 0.000 0.261 21 S C 0.956 175.567 174.600 0.017 0.000 1.366 21 S CA 0.006 58.182 58.200 -0.040 0.000 0.996 21 S CB 0.760 63.904 63.200 -0.094 0.000 0.902 21 S HN 0.790 nan 8.310 nan 0.000 0.566 22 E N 0.574 120.776 120.200 0.004 0.000 2.058 22 E HA -0.239 4.111 4.350 0.000 0.000 0.194 22 E C 1.073 177.695 176.600 0.037 0.000 0.997 22 E CA 1.783 58.195 56.400 0.019 0.000 0.801 22 E CB -0.287 29.416 29.700 0.004 0.000 0.746 22 E HN 0.744 nan 8.360 nan 0.000 0.450 23 D N 0.171 120.592 120.400 0.035 0.000 2.097 23 D HA -0.131 4.509 4.640 0.000 0.000 0.195 23 D C 1.841 178.195 176.300 0.089 0.000 0.989 23 D CA 1.446 55.479 54.000 0.054 0.000 0.827 23 D CB -0.425 40.399 40.800 0.041 0.000 0.966 23 D HN 0.324 nan 8.370 nan 0.000 0.456 24 A N 1.064 123.933 122.820 0.082 0.000 1.902 24 A HA -0.038 4.282 4.320 0.000 0.000 0.217 24 A C 2.315 179.981 177.584 0.137 0.000 1.181 24 A CA 2.258 54.368 52.037 0.121 0.000 0.623 24 A CB -0.780 18.275 19.000 0.092 0.000 0.818 24 A HN 0.231 nan 8.150 nan 0.000 0.443 25 A N 0.439 123.319 122.820 0.100 0.000 1.883 25 A HA -0.227 4.093 4.320 0.000 0.000 0.217 25 A C 1.966 179.597 177.584 0.079 0.000 1.186 25 A CA 1.806 53.896 52.037 0.088 0.000 0.624 25 A CB -0.702 18.347 19.000 0.082 0.000 0.822 25 A HN 0.570 nan 8.150 nan 0.000 0.444 26 N N -0.971 117.778 118.700 0.082 0.000 2.120 26 N HA -0.197 4.543 4.740 0.000 0.000 0.188 26 N C 1.693 177.257 175.510 0.089 0.000 1.024 26 N CA 1.853 54.947 53.050 0.073 0.000 0.852 26 N CB -0.628 37.901 38.487 0.070 0.000 1.003 26 N HN 0.808 nan 8.380 nan 0.000 0.424 27 H N 0.943 120.036 119.070 0.038 0.000 2.321 27 H HA 0.030 4.586 4.556 0.000 0.000 0.300 27 H C 1.970 177.322 175.328 0.040 0.000 1.087 27 H CA 1.437 57.510 56.048 0.041 0.000 1.319 27 H CB -0.211 29.581 29.762 0.050 0.000 1.379 27 H HN -0.103 nan 8.280 nan 0.000 0.501 28 V N 0.407 120.310 119.914 -0.017 0.000 2.307 28 V HA -0.197 3.923 4.120 0.000 0.000 0.245 28 V C 2.652 178.708 176.094 -0.064 0.000 1.045 28 V CA 1.795 64.058 62.300 -0.061 0.000 1.024 28 V CB -1.083 30.764 31.823 0.039 0.000 0.651 28 V HN 0.688 nan 8.190 nan 0.000 0.449 29 A N -0.608 122.201 122.820 -0.019 0.000 1.903 29 A HA -0.084 4.236 4.320 0.000 0.000 0.213 29 A C 2.393 179.964 177.584 -0.021 0.000 1.185 29 A CA 1.514 53.544 52.037 -0.011 0.000 0.628 29 A CB -0.321 18.687 19.000 0.014 0.000 0.830 29 A HN 0.433 nan 8.150 nan 0.000 0.446 30 R N -0.727 119.761 120.500 -0.020 0.000 2.087 30 R HA 0.064 4.404 4.340 0.000 0.000 0.216 30 R C 1.845 178.123 176.300 -0.036 0.000 1.114 30 R CA 1.284 57.375 56.100 -0.015 0.000 1.002 30 R CB -0.056 30.249 30.300 0.008 0.000 0.903 30 R HN 0.268 nan 8.270 nan 0.000 0.445 31 V N 1.401 121.272 119.914 -0.071 0.000 2.273 31 V HA -0.152 3.968 4.120 0.000 0.000 0.242 31 V C 2.229 178.238 176.094 -0.142 0.000 1.035 31 V CA 1.443 63.687 62.300 -0.094 0.000 1.013 31 V CB -0.310 31.456 31.823 -0.095 0.000 0.652 31 V HN 0.283 nan 8.190 nan 0.000 0.452 32 L N -1.327 119.744 121.223 -0.253 0.000 2.418 32 L HA 0.147 4.487 4.340 0.000 0.000 0.218 32 L C 1.129 177.943 176.870 -0.093 0.000 1.125 32 L CA 0.169 54.902 54.840 -0.178 0.000 0.835 32 L CB -0.388 41.532 42.059 -0.233 0.000 0.953 32 L HN 0.274 nan 8.230 nan 0.000 0.454 36 E N 0.292 120.490 120.200 -0.004 0.000 2.413 36 E HA 0.457 4.807 4.350 0.000 0.000 0.263 36 E C 1.285 177.881 176.600 -0.006 0.000 1.015 36 E CA 1.590 57.985 56.400 -0.007 0.000 0.916 36 E CB 0.203 29.897 29.700 -0.009 0.000 0.947 36 E HN 1.210 nan 8.360 nan 0.000 0.440 37 G N 1.583 110.379 108.800 -0.007 0.000 2.213 37 G HA2 -0.241 3.719 3.960 0.000 0.000 0.236 37 G HA3 -0.241 3.719 3.960 0.000 0.000 0.236 37 G C -0.012 174.888 174.900 0.000 0.000 0.991 37 G CA -0.256 44.842 45.100 -0.004 0.000 0.629 37 G HN 0.428 nan 8.290 nan 0.000 0.517 38 E N 1.273 121.474 120.200 0.002 0.000 2.373 38 E HA 0.299 4.649 4.350 0.000 0.000 0.267 38 E C 0.651 177.259 176.600 0.012 0.000 1.032 38 E CA 0.035 56.439 56.400 0.007 0.000 0.889 38 E CB 0.595 30.299 29.700 0.007 0.000 0.984 38 E HN 0.618 nan 8.360 nan 0.000 0.425 39 Q N 1.630 121.441 119.800 0.019 0.000 2.299 39 Q HA 0.498 4.838 4.340 0.000 0.000 0.246 39 Q C -0.261 175.763 176.000 0.040 0.000 0.935 39 Q CA -0.202 55.617 55.803 0.027 0.000 0.887 39 Q CB 1.090 29.844 28.738 0.027 0.000 1.223 39 Q HN 0.317 nan 8.270 nan 0.000 0.439 40 L N 0.861 122.115 121.223 0.051 0.000 2.393 40 L HA 0.459 4.799 4.340 0.000 0.000 0.260 40 L C -0.742 176.186 176.870 0.096 0.000 1.002 40 L CA -0.654 54.231 54.840 0.076 0.000 0.818 40 L CB 2.458 44.560 42.059 0.072 0.000 1.369 40 L HN 0.628 nan 8.230 nan 0.000 0.412 41 E N 2.172 122.452 120.200 0.132 0.000 2.149 41 E HA 0.451 4.801 4.350 0.000 0.000 0.255 41 E C -1.538 175.220 176.600 0.265 0.000 0.888 41 E CA -0.657 55.843 56.400 0.167 0.000 0.742 41 E CB 1.126 30.908 29.700 0.135 0.000 1.164 41 E HN 0.312 nan 8.360 nan 0.000 0.422 42 L N 4.200 125.584 121.223 0.269 0.000 2.416 42 L HA 0.565 4.905 4.340 0.000 0.000 0.262 42 L C -0.384 176.805 176.870 0.532 0.000 1.093 42 L CA -0.362 54.658 54.840 0.300 0.000 0.801 42 L CB 0.626 42.740 42.059 0.093 0.000 1.191 42 L HN 0.472 nan 8.230 nan 0.000 0.459 43 F N -1.450 118.640 119.950 0.234 0.000 2.628 43 F HA 0.475 5.002 4.527 0.000 0.000 0.309 43 F C -0.387 175.536 175.800 0.204 0.000 1.108 43 F CA -1.470 56.721 58.000 0.320 0.000 0.971 43 F CB 0.986 40.149 39.000 0.272 0.000 1.279 43 F HN 0.461 nan 8.300 nan 0.000 0.441 44 D N -0.103 120.453 120.400 0.260 0.000 2.440 44 D HA 0.352 4.992 4.640 0.000 0.000 0.216 44 D C 1.402 177.846 176.300 0.240 0.000 1.150 44 D CA 0.163 54.166 54.000 0.006 0.000 0.832 44 D CB 0.574 41.347 40.800 -0.046 0.000 0.992 44 D HN 1.422 nan 8.370 nan 0.000 0.502 45 G N 0.524 109.608 108.800 0.474 0.000 2.141 45 G HA2 -0.307 3.654 3.960 0.000 0.000 0.231 45 G HA3 -0.307 3.654 3.960 0.000 0.000 0.231 45 G C 0.888 175.970 174.900 0.304 0.000 0.984 45 G CA 0.482 45.842 45.100 0.433 0.000 0.660 45 G HN 0.712 nan 8.290 nan 0.000 0.525 46 S N -0.679 115.219 115.700 0.329 0.000 2.577 46 S HA 0.271 4.741 4.470 0.000 0.000 0.219 46 S C 0.981 175.753 174.600 0.286 0.000 0.962 46 S CA 0.957 59.339 58.200 0.303 0.000 0.921 46 S CB -0.246 63.165 63.200 0.351 0.000 0.789 46 S HN 1.120 nan 8.310 nan 0.000 0.497 47 N N 0.374 119.197 118.700 0.205 0.000 2.948 47 N HA -0.160 4.580 4.740 0.000 0.000 0.239 47 N C -1.002 174.418 175.510 -0.150 0.000 0.954 47 N CA 0.583 53.647 53.050 0.022 0.000 0.941 47 N CB -0.888 37.569 38.487 -0.050 0.000 1.101 47 N HN 0.628 nan 8.380 nan 0.000 0.579 48 H N 0.362 119.488 119.070 0.095 0.000 2.621 48 H HA 0.541 5.097 4.556 0.000 0.000 0.360 48 H C 0.132 175.457 175.328 -0.006 0.000 1.163 48 H CA -0.119 55.906 56.048 -0.037 0.000 1.194 48 H CB 1.708 31.361 29.762 -0.182 0.000 1.649 48 H HN 0.197 nan 8.280 nan 0.000 0.532 49 I N -0.921 119.637 120.570 -0.019 0.000 2.648 49 I HA 0.415 4.585 4.170 0.000 0.000 0.304 49 I C -1.314 174.714 176.117 -0.149 0.000 1.009 49 I CA -0.979 60.365 61.300 0.072 0.000 1.114 49 I CB 1.660 39.695 38.000 0.060 0.000 1.293 49 I HN 0.355 nan 8.210 nan 0.000 0.449 50 Y N 4.034 124.406 120.300 0.121 0.000 2.646 50 Y HA 0.419 4.969 4.550 0.000 0.000 0.334 50 Y C -2.389 173.539 175.900 0.048 0.000 1.004 50 Y CA -2.458 55.680 58.100 0.064 0.000 1.301 50 Y CB 1.198 39.674 38.460 0.027 0.000 1.093 50 Y HN 0.402 nan 8.280 nan 0.000 0.530 51 P HA 0.211 nan 4.420 nan 0.000 0.267 51 P C -0.448 176.903 177.300 0.086 0.000 1.205 51 P CA 0.438 63.595 63.100 0.095 0.000 0.765 51 P CB 1.611 33.344 31.700 0.055 0.000 0.828 52 A N 3.766 126.626 122.820 0.067 0.000 2.530 52 A HA 0.768 5.089 4.320 0.000 0.000 0.288 52 A C -0.905 176.690 177.584 0.018 0.000 1.172 52 A CA -0.686 51.371 52.037 0.034 0.000 0.733 52 A CB 1.723 20.732 19.000 0.015 0.000 1.320 52 A HN 0.442 nan 8.150 nan 0.000 0.419 53 K N 0.521 120.919 120.400 -0.002 0.000 2.468 53 K HA 0.523 4.843 4.320 0.000 0.000 0.252 53 K C -1.233 175.353 176.600 -0.023 0.000 0.932 53 K CA -0.457 55.827 56.287 -0.006 0.000 0.794 53 K CB 2.215 34.712 32.500 -0.006 0.000 1.241 53 K HN 0.619 nan 8.250 nan 0.000 0.428 54 I N 4.521 125.080 120.570 -0.018 0.000 2.618 54 I HA 0.012 4.182 4.170 0.000 0.000 0.284 54 I C 1.384 177.480 176.117 -0.036 0.000 1.146 54 I CA 0.341 61.623 61.300 -0.029 0.000 1.425 54 I CB 0.336 38.328 38.000 -0.014 0.000 1.383 54 I HN 0.678 nan 8.210 nan 0.000 0.562 55 I N 1.581 122.118 120.570 -0.056 0.000 4.154 55 I HA 0.449 4.619 4.170 0.000 0.000 0.334 55 I C 0.217 176.306 176.117 -0.046 0.000 1.371 55 I CA 0.049 61.317 61.300 -0.052 0.000 1.110 55 I CB 0.547 38.505 38.000 -0.070 0.000 1.085 55 I HN 0.606 nan 8.210 nan 0.000 0.398 56 E N 1.241 121.414 120.200 -0.045 0.000 2.522 56 E HA 0.323 4.673 4.350 0.000 0.000 0.315 56 E C -1.612 174.985 176.600 -0.004 0.000 0.917 56 E CA -0.221 56.166 56.400 -0.021 0.000 0.796 56 E CB 1.697 31.384 29.700 -0.021 0.000 1.323 56 E HN 0.145 nan 8.360 nan 0.000 0.397 57 S N 3.751 119.455 115.700 0.008 0.000 2.647 57 S HA 0.659 5.129 4.470 0.000 0.000 0.300 57 S C -1.220 173.392 174.600 0.021 0.000 1.129 57 S CA -0.539 57.671 58.200 0.016 0.000 1.029 57 S CB 0.531 63.735 63.200 0.006 0.000 1.007 57 S HN 0.599 nan 8.310 nan 0.000 0.484 58 N N 2.534 121.252 118.700 0.031 0.000 2.853 58 N HA 0.393 5.133 4.740 0.000 0.000 0.258 58 N C 0.319 175.845 175.510 0.027 0.000 1.444 58 N CA -1.028 52.038 53.050 0.027 0.000 0.837 58 N CB 0.449 38.955 38.487 0.031 0.000 1.489 58 N HN 0.353 nan 8.380 nan 0.000 0.529 59 K N -0.906 119.506 120.400 0.020 0.000 2.173 59 K HA -0.079 4.241 4.320 0.000 0.000 0.207 59 K C -0.115 176.498 176.600 0.022 0.000 1.046 59 K CA 1.375 57.673 56.287 0.018 0.000 0.929 59 K CB 0.073 32.581 32.500 0.013 0.000 0.720 59 K HN 0.389 nan 8.250 nan 0.000 0.453 60 K N -0.204 120.212 120.400 0.026 0.000 3.165 60 K HA 0.157 4.477 4.320 0.000 0.000 0.206 60 K C -1.149 175.474 176.600 0.039 0.000 1.123 60 K CA -0.060 56.242 56.287 0.026 0.000 0.978 60 K CB 1.440 33.947 32.500 0.013 0.000 0.749 60 K HN -0.040 nan 8.250 nan 0.000 0.454 61 S N -0.057 115.683 115.700 0.066 0.000 2.596 61 S HA 0.313 4.783 4.470 0.000 0.000 0.305 61 S C -1.814 172.869 174.600 0.138 0.000 1.086 61 S CA -0.501 57.773 58.200 0.122 0.000 0.909 61 S CB 1.010 64.290 63.200 0.133 0.000 1.106 61 S HN -0.092 nan 8.310 nan 0.000 0.450 62 V N 5.451 125.467 119.914 0.170 0.000 2.447 62 V HA 0.543 4.664 4.120 0.000 0.000 0.292 62 V C -0.059 176.052 176.094 0.029 0.000 1.021 62 V CA -0.702 61.651 62.300 0.088 0.000 0.850 62 V CB 1.640 33.501 31.823 0.064 0.000 1.005 62 V HN 0.784 nan 8.190 nan 0.000 0.426 63 K N 3.643 123.975 120.400 -0.114 0.000 2.138 63 K HA 0.840 5.160 4.320 0.000 0.000 0.263 63 K C -0.821 175.646 176.600 -0.221 0.000 0.965 63 K CA -0.468 55.589 56.287 -0.384 0.000 0.868 63 K CB 2.049 34.215 32.500 -0.557 0.000 1.083 63 K HN 0.633 nan 8.250 nan 0.000 0.443 64 V N -0.415 119.360 119.914 -0.231 0.000 3.040 64 V HA 0.532 4.652 4.120 0.000 0.000 0.312 64 V C -1.064 174.943 176.094 -0.145 0.000 1.115 64 V CA -0.939 61.274 62.300 -0.145 0.000 0.998 64 V CB 1.803 33.563 31.823 -0.105 0.000 1.042 64 V HN 0.893 nan 8.190 nan 0.000 0.433 65 E N 2.548 122.691 120.200 -0.094 0.000 2.133 65 E HA 0.438 4.788 4.350 0.000 0.000 0.274 65 E C -1.002 175.567 176.600 -0.050 0.000 0.930 65 E CA -0.924 55.431 56.400 -0.076 0.000 0.770 65 E CB 1.453 31.121 29.700 -0.054 0.000 1.104 65 E HN 0.699 nan 8.360 nan 0.000 0.403 66 I N 6.661 127.199 120.570 -0.052 0.000 2.436 66 I HA -0.015 4.155 4.170 0.000 0.000 0.289 66 I C 1.099 177.230 176.117 0.023 0.000 1.083 66 I CA 0.426 61.722 61.300 -0.007 0.000 1.372 66 I CB 0.376 38.365 38.000 -0.018 0.000 1.408 66 I HN 0.742 nan 8.210 nan 0.000 0.516 67 L N 5.525 126.772 121.223 0.041 0.000 2.477 67 L HA 0.323 4.664 4.340 0.000 0.000 0.220 67 L C 1.083 177.976 176.870 0.038 0.000 1.106 67 L CA 0.175 55.033 54.840 0.031 0.000 0.851 67 L CB 0.003 42.076 42.059 0.024 0.000 0.994 67 L HN 0.826 nan 8.230 nan 0.000 0.462 68 G N -0.215 108.623 108.800 0.064 0.000 2.430 68 G HA2 0.446 4.406 3.960 0.000 0.000 0.300 68 G HA3 0.446 4.406 3.960 0.000 0.000 0.300 68 G C -1.814 173.089 174.900 0.004 0.000 1.330 68 G CA -0.710 44.411 45.100 0.034 0.000 0.813 68 G HN -0.085 nan 8.290 nan 0.000 0.487 69 R N 0.394 120.833 120.500 -0.101 0.000 2.510 69 R HA 0.512 4.852 4.340 0.000 0.000 0.287 69 R C -1.303 174.894 176.300 -0.172 0.000 1.084 69 R CA -0.490 55.413 56.100 -0.328 0.000 0.934 69 R CB 1.457 31.544 30.300 -0.356 0.000 1.201 69 R HN 0.802 nan 8.270 nan 0.000 0.431 70 E N 4.271 124.400 120.200 -0.118 0.000 2.331 70 E HA 0.228 4.578 4.350 0.000 0.000 0.275 70 E C -1.279 175.373 176.600 0.087 0.000 0.895 70 E CA -1.125 55.293 56.400 0.029 0.000 0.753 70 E CB 1.982 31.672 29.700 -0.017 0.000 1.216 70 E HN 0.279 nan 8.360 nan 0.000 0.434 71 L N 2.014 123.267 121.223 0.050 0.000 2.455 71 L HA 0.389 4.730 4.340 0.000 0.000 0.272 71 L C -0.617 176.144 176.870 -0.182 0.000 1.174 71 L CA 0.630 55.299 54.840 -0.285 0.000 0.869 71 L CB 0.697 42.641 42.059 -0.192 0.000 1.130 71 L HN 0.790 nan 8.230 nan 0.000 0.474 72 A N 4.113 126.801 122.820 -0.219 0.000 3.127 72 A HA 0.282 4.602 4.320 0.000 0.000 0.319 72 A C -0.757 176.751 177.584 -0.126 0.000 1.104 72 A CA -0.637 51.323 52.037 -0.129 0.000 0.802 72 A CB -0.200 18.741 19.000 -0.097 0.000 1.193 72 A HN 0.645 nan 8.150 nan 0.000 0.479 73 D N 1.446 121.779 120.400 -0.111 0.000 2.346 73 D HA 0.222 4.862 4.640 0.000 0.000 0.260 73 D C 0.482 176.748 176.300 -0.057 0.000 1.252 73 D CA 0.513 54.465 54.000 -0.081 0.000 0.895 73 D CB 0.735 41.498 40.800 -0.062 0.000 1.097 73 D HN 0.228 nan 8.370 nan 0.000 0.489 74 K N 2.951 123.316 120.400 -0.059 0.000 2.564 74 K HA 0.144 4.465 4.320 0.000 0.000 0.205 74 K C -0.172 176.405 176.600 -0.038 0.000 1.053 74 K CA -0.309 55.947 56.287 -0.052 0.000 1.072 74 K CB 0.727 33.182 32.500 -0.075 0.000 0.822 74 K HN 0.439 nan 8.250 nan 0.000 0.497 75 E N 1.062 121.247 120.200 -0.025 0.000 2.277 75 E HA 0.119 4.469 4.350 0.000 0.000 0.274 75 E C -0.140 176.460 176.600 -0.001 0.000 1.022 75 E CA -0.214 56.178 56.400 -0.015 0.000 0.853 75 E CB 1.740 31.436 29.700 -0.006 0.000 1.086 75 E HN -0.090 nan 8.360 nan 0.000 0.397 76 S N 0.445 116.132 115.700 -0.022 0.000 2.592 76 S HA 0.024 4.495 4.470 0.000 0.000 0.271 76 S C 0.807 175.384 174.600 -0.038 0.000 1.326 76 S CA -0.280 57.884 58.200 -0.059 0.000 1.024 76 S CB 0.206 63.336 63.200 -0.116 0.000 0.921 76 S HN 0.595 nan 8.310 nan 0.000 0.527 77 H N 2.396 121.476 119.070 0.018 0.000 2.547 77 H HA 0.436 4.992 4.556 0.000 0.000 0.266 77 H C -0.043 175.303 175.328 0.029 0.000 0.988 77 H CA -0.240 55.820 56.048 0.020 0.000 1.147 77 H CB -0.155 29.620 29.762 0.022 0.000 1.365 77 H HN 0.261 nan 8.280 nan 0.000 0.589 78 L N 1.143 122.244 121.223 -0.203 0.000 2.313 78 L HA 0.347 4.688 4.340 0.000 0.000 0.283 78 L C -0.413 176.429 176.870 -0.046 0.000 1.013 78 L CA -1.048 53.730 54.840 -0.104 0.000 0.816 78 L CB 1.604 43.584 42.059 -0.133 0.000 1.236 78 L HN 0.175 nan 8.230 nan 0.000 0.419 79 K N 6.038 126.430 120.400 -0.015 0.000 2.248 79 K HA 0.517 4.837 4.320 0.000 0.000 0.281 79 K C -1.291 175.323 176.600 0.023 0.000 1.054 79 K CA -0.342 55.948 56.287 0.006 0.000 0.903 79 K CB 0.527 33.037 32.500 0.017 0.000 1.077 79 K HN 0.722 nan 8.250 nan 0.000 0.474 80 I N 4.151 124.744 120.570 0.039 0.000 2.406 80 I HA 0.174 4.344 4.170 0.000 0.000 0.290 80 I C -0.584 175.620 176.117 0.145 0.000 0.999 80 I CA -0.840 60.506 61.300 0.078 0.000 1.124 80 I CB 1.602 39.633 38.000 0.052 0.000 1.289 80 I HN 0.687 nan 8.210 nan 0.000 0.441 81 H N 6.715 125.841 119.070 0.094 0.000 2.595 81 H HA 0.430 4.986 4.556 0.000 0.000 0.313 81 H C -1.244 174.220 175.328 0.226 0.000 1.023 81 H CA -1.020 55.126 56.048 0.163 0.000 1.218 81 H CB 1.425 31.304 29.762 0.195 0.000 1.403 81 H HN 0.458 nan 8.280 nan 0.000 0.477 82 L N 5.276 126.736 121.223 0.395 0.000 2.290 82 L HA 0.426 4.766 4.340 0.000 0.000 0.284 82 L C 0.123 177.019 176.870 0.042 0.000 1.078 82 L CA 0.010 54.960 54.840 0.184 0.000 0.815 82 L CB 1.034 43.119 42.059 0.043 0.000 1.162 82 L HN 0.774 nan 8.230 nan 0.000 0.435 83 G N 4.143 112.735 108.800 -0.348 0.000 2.716 83 G HA2 0.428 4.388 3.960 0.000 0.000 0.333 83 G HA3 0.428 4.388 3.960 0.000 0.000 0.333 83 G C -0.875 173.664 174.900 -0.600 0.000 1.168 83 G CA -0.358 44.084 45.100 -1.096 0.000 1.064 83 G HN 0.596 nan 8.290 nan 0.000 0.479 84 Q N 2.311 121.874 119.800 -0.396 0.000 2.340 84 Q HA 0.460 4.800 4.340 0.000 0.000 0.259 84 Q C -0.341 175.522 176.000 -0.228 0.000 0.964 84 Q CA -0.449 55.195 55.803 -0.265 0.000 0.900 84 Q CB 1.625 30.230 28.738 -0.222 0.000 1.228 84 Q HN 0.261 nan 8.270 nan 0.000 0.449 85 V N 6.450 126.247 119.914 -0.194 0.000 2.555 85 V HA 0.177 4.297 4.120 0.000 0.000 0.286 85 V C 0.928 176.957 176.094 -0.110 0.000 1.044 85 V CA -0.297 61.916 62.300 -0.146 0.000 1.026 85 V CB 0.069 31.799 31.823 -0.156 0.000 0.981 85 V HN 0.858 nan 8.190 nan 0.000 0.480 86 I N 3.239 123.778 120.570 -0.053 0.000 3.378 86 I HA 0.699 4.869 4.170 0.000 0.000 0.284 86 I C 0.465 176.564 176.117 -0.029 0.000 1.157 86 I CA 0.100 61.396 61.300 -0.006 0.000 1.193 86 I CB 1.058 39.127 38.000 0.115 0.000 1.461 86 I HN 0.803 nan 8.210 nan 0.000 0.674 87 S N 0.391 116.093 115.700 0.003 0.000 0.000 87 S HA 0.321 4.791 4.470 0.000 0.000 0.000 87 S C 0.179 174.787 174.600 0.013 0.000 0.000 87 S CA -0.606 57.585 58.200 -0.014 0.000 0.000 87 S CB 1.218 64.392 63.200 -0.044 0.000 0.000 87 S HN 0.971 nan 8.310 nan 0.000 0.000 88 R N 0.751 121.252 120.500 0.001 0.000 2.167 88 R HA 0.283 4.623 4.340 0.000 0.000 0.201 88 R C 1.201 177.497 176.300 -0.006 0.000 1.024 88 R CA 1.143 57.248 56.100 0.008 0.000 1.053 88 R CB -1.060 29.245 30.300 0.008 0.000 0.987 88 R HN 0.903 nan 8.270 nan 0.000 0.493 89 G N 1.539 110.327 108.800 -0.019 0.000 3.741 89 G HA2 0.191 4.151 3.960 0.000 0.000 0.263 89 G HA3 0.191 4.151 3.960 0.000 0.000 0.263 89 G C -0.601 174.276 174.900 -0.037 0.000 1.175 89 G CA -0.251 44.832 45.100 -0.028 0.000 1.642 89 G HN 0.358 nan 8.290 nan 0.000 0.644 90 E N -0.035 120.143 120.200 -0.037 0.000 2.416 90 E HA 0.345 4.695 4.350 0.000 0.000 0.280 90 E C -0.709 175.862 176.600 -0.049 0.000 1.055 90 E CA -0.884 55.486 56.400 -0.049 0.000 0.825 90 E CB 1.747 31.416 29.700 -0.052 0.000 1.312 90 E HN 0.247 nan 8.360 nan 0.000 0.452 94 F N 1.665 121.569 119.950 -0.077 0.000 2.134 94 F HA -0.202 4.325 4.527 0.000 0.000 0.299 94 F C 2.128 177.872 175.800 -0.094 0.000 1.097 94 F CA 1.730 59.690 58.000 -0.066 0.000 1.264 94 F CB 0.164 39.134 39.000 -0.050 0.000 1.001 94 F HN 0.066 nan 8.300 nan 0.000 0.479 95 T N 0.824 115.404 114.554 0.043 0.000 2.746 95 T HA -0.185 4.165 4.350 0.000 0.000 0.267 95 T C 1.938 176.569 174.700 -0.114 0.000 1.039 95 T CA 1.193 63.255 62.100 -0.063 0.000 1.142 95 T CB -0.229 68.567 68.868 -0.120 0.000 0.866 95 T HN 0.036 nan 8.240 nan 0.000 0.444 96 I N 1.401 121.873 120.570 -0.163 0.000 2.127 96 I HA -0.178 3.992 4.170 0.000 0.000 0.241 96 I C 2.617 178.679 176.117 -0.092 0.000 1.075 96 I CA 1.461 62.672 61.300 -0.147 0.000 1.334 96 I CB -1.407 36.492 38.000 -0.169 0.000 1.040 96 I HN 0.363 nan 8.210 nan 0.000 0.405 97 Q N 0.910 120.659 119.800 -0.085 0.000 2.030 97 Q HA -0.260 4.080 4.340 0.000 0.000 0.204 97 Q C 2.192 178.121 176.000 -0.118 0.000 0.986 97 Q CA 2.009 57.753 55.803 -0.098 0.000 0.843 97 Q CB 0.093 28.749 28.738 -0.137 0.000 0.904 97 Q HN 0.218 nan 8.270 nan 0.000 0.420 98 K N -0.016 120.296 120.400 -0.147 0.000 2.057 98 K HA -0.040 4.280 4.320 0.000 0.000 0.207 98 K C 2.157 178.705 176.600 -0.087 0.000 1.049 98 K CA 1.514 57.724 56.287 -0.130 0.000 0.931 98 K CB -0.311 32.108 32.500 -0.136 0.000 0.714 98 K HN 0.078 nan 8.250 nan 0.000 0.440 99 S N 0.066 115.720 115.700 -0.077 0.000 2.368 99 S HA -0.117 4.354 4.470 0.000 0.000 0.225 99 S C 2.002 176.571 174.600 -0.052 0.000 1.030 99 S CA 1.344 59.509 58.200 -0.058 0.000 0.999 99 S CB -0.305 62.859 63.200 -0.060 0.000 0.844 99 S HN 0.030 nan 8.310 nan 0.000 0.459 100 V N 1.856 121.735 119.914 -0.057 0.000 2.343 100 V HA -0.178 3.942 4.120 0.000 0.000 0.247 100 V C 2.304 178.368 176.094 -0.051 0.000 1.051 100 V CA 1.649 63.920 62.300 -0.048 0.000 1.036 100 V CB -0.701 31.095 31.823 -0.045 0.000 0.654 100 V HN 0.483 nan 8.190 nan 0.000 0.451 101 E N 0.099 120.263 120.200 -0.061 0.000 2.077 101 E HA -0.165 4.185 4.350 0.000 0.000 0.193 101 E C 1.919 178.487 176.600 -0.054 0.000 0.989 101 E CA 1.080 57.443 56.400 -0.061 0.000 0.800 101 E CB -0.180 29.476 29.700 -0.073 0.000 0.746 101 E HN 0.493 nan 8.360 nan 0.000 0.452 102 L N -0.118 121.075 121.223 -0.051 0.000 2.675 102 L HA 0.069 4.409 4.340 0.000 0.000 0.239 102 L C 1.273 178.121 176.870 -0.038 0.000 1.151 102 L CA 0.365 55.179 54.840 -0.043 0.000 0.905 102 L CB -0.167 41.868 42.059 -0.040 0.000 1.057 102 L HN 0.343 nan 8.230 nan 0.000 0.435 103 G N -0.596 108.181 108.800 -0.039 0.000 2.176 103 G HA2 -0.263 3.697 3.960 0.000 0.000 0.253 103 G HA3 -0.263 3.697 3.960 0.000 0.000 0.253 103 G C 0.378 175.262 174.900 -0.026 0.000 0.979 103 G CA 0.082 45.161 45.100 -0.035 0.000 0.641 103 G HN 0.109 nan 8.290 nan 0.000 0.530 104 V N 0.491 120.392 119.914 -0.023 0.000 2.788 104 V HA 0.094 4.214 4.120 0.000 0.000 0.307 104 V C 1.551 177.637 176.094 -0.015 0.000 1.069 104 V CA 1.486 63.780 62.300 -0.011 0.000 1.173 104 V CB 0.983 32.800 31.823 -0.010 0.000 0.925 104 V HN 0.468 nan 8.190 nan 0.000 0.492 105 N N 1.755 120.450 118.700 -0.008 0.000 2.432 105 N HA 0.193 4.933 4.740 0.000 0.000 0.174 105 N C -0.503 174.975 175.510 -0.053 0.000 1.037 105 N CA 0.312 53.350 53.050 -0.020 0.000 0.892 105 N CB 0.543 39.026 38.487 -0.007 0.000 1.049 105 N HN 0.490 nan 8.380 nan 0.000 0.442 106 V N 0.834 120.691 119.914 -0.095 0.000 2.969 106 V HA 0.433 4.553 4.120 0.000 0.000 0.304 106 V C -1.260 174.732 176.094 -0.171 0.000 1.192 106 V CA -0.796 61.380 62.300 -0.207 0.000 0.962 106 V CB 2.688 34.219 31.823 -0.486 0.000 1.045 106 V HN -0.049 nan 8.190 nan 0.000 0.428 107 I N 2.082 122.593 120.570 -0.099 0.000 2.533 107 I HA 0.545 4.715 4.170 0.000 0.000 0.290 107 I C -0.498 175.646 176.117 0.046 0.000 1.056 107 I CA -0.271 61.026 61.300 -0.006 0.000 1.057 107 I CB 2.575 40.553 38.000 -0.035 0.000 1.240 107 I HN 0.555 nan 8.210 nan 0.000 0.423 108 T N 6.933 121.545 114.554 0.096 0.000 2.809 108 T HA 0.378 4.728 4.350 0.000 0.000 0.296 108 T C -2.611 172.038 174.700 -0.083 0.000 1.015 108 T CA -1.328 60.825 62.100 0.089 0.000 0.954 108 T CB 1.433 70.446 68.868 0.241 0.000 0.950 108 T HN 0.303 nan 8.240 nan 0.000 0.450 109 P HA 0.383 nan 4.420 nan 0.000 0.280 109 P C -0.945 176.365 177.300 0.016 0.000 1.244 109 P CA -0.443 62.662 63.100 0.009 0.000 0.784 109 P CB 0.972 32.805 31.700 0.223 0.000 0.913 110 L N 2.552 123.752 121.223 -0.038 0.000 2.341 110 L HA 0.574 4.914 4.340 0.000 0.000 0.267 110 L C -0.355 176.582 176.870 0.112 0.000 1.009 110 L CA -0.919 53.929 54.840 0.014 0.000 0.819 110 L CB 2.174 44.156 42.059 -0.128 0.000 1.323 110 L HN 0.416 nan 8.230 nan 0.000 0.425 111 W N 1.857 123.158 121.300 0.001 0.000 2.478 111 W HA 0.603 5.263 4.660 0.000 0.000 0.318 111 W C -0.271 176.250 176.519 0.003 0.000 1.062 111 W CA -0.217 57.135 57.345 0.011 0.000 1.210 111 W CB 1.822 31.298 29.460 0.026 0.000 1.325 111 W HN 0.400 nan 8.180 nan 0.000 0.496 112 S N 3.378 118.595 115.700 -0.805 0.000 2.532 112 S HA 0.221 4.691 4.470 0.000 0.000 0.301 112 S C 0.848 174.646 174.600 -1.337 0.000 1.083 112 S CA -0.471 57.285 58.200 -0.740 0.000 1.025 112 S CB 1.492 64.446 63.200 -0.410 0.000 1.056 112 S HN 0.717 nan 8.310 nan 0.000 0.494 113 E N 1.847 121.515 120.200 -0.886 0.000 2.114 113 E HA -0.197 4.153 4.350 0.000 0.000 0.199 113 E C 1.145 177.470 176.600 -0.459 0.000 1.008 113 E CA 1.224 57.231 56.400 -0.654 0.000 0.810 113 E CB -0.031 29.555 29.700 -0.189 0.000 0.739 113 E HN 0.599 nan 8.360 nan 0.000 0.456 114 R N 0.600 120.883 120.500 -0.362 0.000 2.696 114 R HA 0.162 4.502 4.340 0.000 0.000 0.355 114 R C 1.601 177.759 176.300 -0.238 0.000 1.138 114 R CA 0.244 56.209 56.100 -0.226 0.000 1.059 114 R CB -0.554 29.663 30.300 -0.139 0.000 1.380 114 R HN 0.206 nan 8.270 nan 0.000 0.578 115 C N -1.297 117.782 119.300 -0.367 0.000 2.481 115 C HA 0.329 4.789 4.460 0.000 0.000 0.275 115 C C 1.526 176.424 174.990 -0.155 0.000 1.419 115 C CA 0.236 59.087 59.018 -0.278 0.000 1.773 115 C CB -0.887 26.624 27.740 -0.382 0.000 1.862 115 C HN 0.755 nan 8.230 nan 0.000 0.530 116 G N 0.502 109.229 108.800 -0.122 0.000 2.198 116 G HA2 -0.107 3.853 3.960 0.000 0.000 0.257 116 G HA3 -0.107 3.853 3.960 0.000 0.000 0.257 116 G C -0.250 174.671 174.900 0.034 0.000 1.042 116 G CA 0.329 45.413 45.100 -0.026 0.000 0.791 116 G HN 1.015 nan 8.290 nan 0.000 0.502 117 V N 0.879 120.848 119.914 0.092 0.000 2.962 117 V HA 0.700 4.820 4.120 0.000 0.000 0.313 117 V C 0.784 177.073 176.094 0.324 0.000 1.099 117 V CA -0.757 61.652 62.300 0.181 0.000 0.971 117 V CB 2.089 34.023 31.823 0.184 0.000 1.028 117 V HN 0.560 nan 8.190 nan 0.000 0.430 118 K N 2.457 122.982 120.400 0.210 0.000 2.829 118 K HA 0.339 4.659 4.320 0.000 0.000 0.302 118 K C -0.155 176.498 176.600 0.087 0.000 1.028 118 K CA 0.093 56.470 56.287 0.151 0.000 1.054 118 K CB 0.460 33.003 32.500 0.073 0.000 1.279 118 K HN 0.474 nan 8.250 nan 0.000 0.485 119 L N 0.681 121.889 121.223 -0.024 0.000 3.431 119 L HA 0.228 4.568 4.340 0.000 0.000 0.316 119 L C -0.736 176.088 176.870 -0.077 0.000 1.305 119 L CA -0.066 54.703 54.840 -0.118 0.000 0.995 119 L CB 0.182 42.093 42.059 -0.247 0.000 1.411 119 L HN 0.568 nan 8.230 nan 0.000 0.610 120 D N 0.767 121.146 120.400 -0.036 0.000 2.368 120 D HA 0.100 4.740 4.640 0.000 0.000 0.268 120 D C 1.238 177.512 176.300 -0.044 0.000 1.298 120 D CA 0.790 54.767 54.000 -0.037 0.000 0.938 120 D CB 1.691 42.476 40.800 -0.025 0.000 1.101 120 D HN 0.454 nan 8.370 nan 0.000 0.509 121 A N 5.435 128.225 122.820 -0.050 0.000 1.877 121 A HA -0.206 4.114 4.320 0.000 0.000 0.216 121 A C 1.898 179.453 177.584 -0.048 0.000 1.186 121 A CA 1.130 53.138 52.037 -0.047 0.000 0.620 121 A CB -0.217 18.756 19.000 -0.045 0.000 0.822 121 A HN 0.682 nan 8.150 nan 0.000 0.443 122 E N 0.566 120.739 120.200 -0.046 0.000 2.110 122 E HA -0.175 4.175 4.350 0.000 0.000 0.193 122 E C 1.483 178.045 176.600 -0.063 0.000 0.988 122 E CA 0.677 57.048 56.400 -0.049 0.000 0.804 122 E CB -0.593 29.083 29.700 -0.040 0.000 0.745 122 E HN 0.681 nan 8.360 nan 0.000 0.458 126 K N 1.310 121.611 120.400 -0.165 0.000 2.097 126 K HA 0.010 4.330 4.320 0.000 0.000 0.205 126 K C 1.758 178.181 176.600 -0.296 0.000 1.050 126 K CA 0.789 56.970 56.287 -0.177 0.000 0.938 126 K CB -0.079 32.340 32.500 -0.135 0.000 0.718 126 K HN 0.287 nan 8.250 nan 0.000 0.442 127 K N 0.694 120.832 120.400 -0.436 0.000 2.057 127 K HA -0.010 4.310 4.320 0.000 0.000 0.206 127 K C 2.270 178.153 176.600 -1.194 0.000 1.050 127 K CA 0.962 56.745 56.287 -0.840 0.000 0.935 127 K CB -0.167 31.750 32.500 -0.971 0.000 0.715 127 K HN 0.080 nan 8.250 nan 0.000 0.439 128 I N 1.512 121.622 120.570 -0.767 0.000 2.286 128 I HA -0.306 3.864 4.170 0.000 0.000 0.248 128 I C 2.416 178.441 176.117 -0.153 0.000 1.115 128 I CA 1.330 62.427 61.300 -0.339 0.000 1.392 128 I CB -0.312 37.634 38.000 -0.090 0.000 1.065 128 I HN 0.238 nan 8.210 nan 0.000 0.418 129 Q N 0.424 120.120 119.800 -0.173 0.000 2.084 129 Q HA -0.262 4.078 4.340 0.000 0.000 0.202 129 Q C 2.233 178.191 176.000 -0.071 0.000 0.978 129 Q CA 1.467 57.218 55.803 -0.088 0.000 0.844 129 Q CB -0.206 28.480 28.738 -0.086 0.000 0.898 129 Q HN 0.620 nan 8.270 nan 0.000 0.426 130 Q N -0.589 119.121 119.800 -0.150 0.000 2.119 130 Q HA -0.149 4.191 4.340 0.000 0.000 0.201 130 Q C 1.847 177.894 176.000 0.078 0.000 0.972 130 Q CA 0.918 56.677 55.803 -0.073 0.000 0.847 130 Q CB -0.036 28.623 28.738 -0.132 0.000 0.903 130 Q HN 0.491 nan 8.270 nan 0.000 0.433 131 W N 1.243 122.544 121.300 0.002 0.000 2.363 131 W HA -0.132 4.528 4.660 0.000 0.000 0.296 131 W C 2.263 178.773 176.519 -0.014 0.000 1.212 131 W CA 0.855 58.200 57.345 -0.000 0.000 1.260 131 W CB -0.829 28.632 29.460 0.003 0.000 1.131 131 W HN 0.269 nan 8.180 nan 0.000 0.530 132 Q N 0.997 120.912 119.800 0.193 0.000 2.124 132 Q HA -0.152 4.188 4.340 0.000 0.000 0.202 132 Q C 1.968 177.987 176.000 0.033 0.000 0.977 132 Q CA 1.949 57.804 55.803 0.086 0.000 0.850 132 Q CB -0.351 28.416 28.738 0.048 0.000 0.901 132 Q HN 0.174 nan 8.270 nan 0.000 0.429 133 K N -0.356 120.067 120.400 0.039 0.000 2.148 133 K HA -0.047 4.273 4.320 0.000 0.000 0.204 133 K C 2.054 178.667 176.600 0.023 0.000 1.050 133 K CA 1.239 57.535 56.287 0.015 0.000 0.942 133 K CB -0.110 32.403 32.500 0.021 0.000 0.724 133 K HN 0.279 nan 8.250 nan 0.000 0.446 134 I N 1.061 121.671 120.570 0.067 0.000 2.315 134 I HA -0.257 3.913 4.170 0.000 0.000 0.248 134 I C 2.487 178.618 176.117 0.024 0.000 1.117 134 I CA 0.937 62.275 61.300 0.063 0.000 1.404 134 I CB -0.339 37.732 38.000 0.119 0.000 1.071 134 I HN 0.134 nan 8.210 nan 0.000 0.419 135 A N 0.995 123.827 122.820 0.020 0.000 1.933 135 A HA -0.158 4.162 4.320 0.000 0.000 0.218 135 A C 2.283 179.840 177.584 -0.046 0.000 1.175 135 A CA 1.381 53.410 52.037 -0.015 0.000 0.628 135 A CB -0.717 18.275 19.000 -0.012 0.000 0.814 135 A HN 0.369 nan 8.150 nan 0.000 0.444 136 I N -0.335 120.183 120.570 -0.086 0.000 2.179 136 I HA -0.269 3.902 4.170 0.000 0.000 0.242 136 I C 2.968 179.079 176.117 -0.011 0.000 1.088 136 I CA 1.054 62.262 61.300 -0.154 0.000 1.357 136 I CB -0.339 37.504 38.000 -0.261 0.000 1.051 136 I HN 0.358 nan 8.210 nan 0.000 0.409 137 A N 0.713 123.530 122.820 -0.005 0.000 1.933 137 A HA -0.149 4.171 4.320 0.000 0.000 0.218 137 A C 2.519 180.112 177.584 0.014 0.000 1.175 137 A CA 1.786 53.828 52.037 0.009 0.000 0.628 137 A CB -0.748 18.247 19.000 -0.009 0.000 0.814 137 A HN 0.439 nan 8.150 nan 0.000 0.444 138 A N -1.182 121.636 122.820 -0.002 0.000 1.969 138 A HA -0.137 4.183 4.320 0.000 0.000 0.218 138 A C 2.258 179.833 177.584 -0.015 0.000 1.169 138 A CA 1.620 53.646 52.037 -0.019 0.000 0.635 138 A CB -1.120 17.859 19.000 -0.035 0.000 0.810 138 A HN 0.591 nan 8.150 nan 0.000 0.445 139 C N -0.831 118.477 119.300 0.014 0.000 2.466 139 C HA -0.034 4.426 4.460 0.000 0.000 0.278 139 C C 2.597 177.573 174.990 -0.023 0.000 1.288 139 C CA 0.984 60.001 59.018 -0.002 0.000 1.722 139 C CB -1.172 26.621 27.740 0.088 0.000 2.017 139 C HN 0.683 nan 8.230 nan 0.000 0.488 140 E N 0.172 120.466 120.200 0.158 0.000 2.085 140 E HA -0.263 4.087 4.350 0.000 0.000 0.194 140 E C 2.364 178.985 176.600 0.035 0.000 0.994 140 E CA 1.083 57.593 56.400 0.184 0.000 0.801 140 E CB -0.247 29.599 29.700 0.244 0.000 0.743 140 E HN 0.588 nan 8.360 nan 0.000 0.453 141 Q N 0.553 120.360 119.800 0.011 0.000 2.049 141 Q HA -0.129 4.211 4.340 0.000 0.000 0.198 141 Q C 2.364 178.342 176.000 -0.037 0.000 0.971 141 Q CA 1.781 57.578 55.803 -0.011 0.000 0.833 141 Q CB -0.167 28.561 28.738 -0.016 0.000 0.896 141 Q HN 0.515 nan 8.270 nan 0.000 0.434 142 C N -1.782 117.485 119.300 -0.056 0.000 2.618 142 C HA 0.547 5.007 4.460 0.000 0.000 0.264 142 C C 1.635 176.572 174.990 -0.089 0.000 1.334 142 C CA 0.457 59.435 59.018 -0.066 0.000 1.731 142 C CB -0.468 27.233 27.740 -0.064 0.000 1.852 142 C HN 0.672 nan 8.230 nan 0.000 0.566 143 G N 0.531 109.252 108.800 -0.132 0.000 2.194 143 G HA2 -0.193 3.767 3.960 0.000 0.000 0.236 143 G HA3 -0.193 3.767 3.960 0.000 0.000 0.236 143 G C 0.159 174.918 174.900 -0.236 0.000 0.987 143 G CA -0.081 44.914 45.100 -0.175 0.000 0.635 143 G HN 0.694 nan 8.290 nan 0.000 0.520 144 R N 0.481 120.853 120.500 -0.214 0.000 2.537 144 R HA 0.295 4.635 4.340 0.000 0.000 0.280 144 R C 0.482 176.592 176.300 -0.316 0.000 1.058 144 R CA 0.172 56.160 56.100 -0.188 0.000 1.057 144 R CB 0.224 30.462 30.300 -0.103 0.000 0.973 144 R HN 0.183 nan 8.270 nan 0.000 0.438 145 N N 2.037 120.628 118.700 -0.182 0.000 2.204 145 N HA 0.180 4.920 4.740 0.000 0.000 0.219 145 N C -0.379 175.239 175.510 0.181 0.000 1.151 145 N CA 0.268 53.272 53.050 -0.077 0.000 0.867 145 N CB 0.851 39.308 38.487 -0.050 0.000 1.043 145 N HN 0.429 nan 8.380 nan 0.000 0.516 146 I N 1.100 121.737 120.570 0.112 0.000 2.465 146 I HA 0.278 4.448 4.170 0.000 0.000 0.291 146 I C -0.614 175.575 176.117 0.120 0.000 1.014 146 I CA -0.856 60.527 61.300 0.138 0.000 1.093 146 I CB 2.756 40.799 38.000 0.072 0.000 1.267 146 I HN -0.362 nan 8.210 nan 0.000 0.431 147 V N 7.895 127.886 119.914 0.129 0.000 2.350 147 V HA 0.319 4.439 4.120 0.000 0.000 0.276 147 V C -1.924 174.175 176.094 0.009 0.000 1.028 147 V CA -1.502 60.819 62.300 0.035 0.000 0.860 147 V CB 1.165 32.928 31.823 -0.100 0.000 0.990 147 V HN 0.585 nan 8.190 nan 0.000 0.453 148 P HA 0.148 nan 4.420 nan 0.000 0.271 148 P C -0.366 176.925 177.300 -0.015 0.000 1.216 148 P CA -0.163 62.929 63.100 -0.014 0.000 0.776 148 P CB 1.004 32.690 31.700 -0.024 0.000 0.881 149 E N 2.511 122.703 120.200 -0.013 0.000 2.313 149 E HA 0.210 4.560 4.350 0.000 0.000 0.276 149 E C -0.561 176.044 176.600 0.009 0.000 1.031 149 E CA -0.628 55.774 56.400 0.002 0.000 0.857 149 E CB 0.480 30.185 29.700 0.009 0.000 1.040 149 E HN 0.241 nan 8.360 nan 0.000 0.408 150 I N 5.361 125.958 120.570 0.045 0.000 2.306 150 I HA 0.248 4.418 4.170 0.000 0.000 0.288 150 I C 0.621 176.799 176.117 0.102 0.000 1.036 150 I CA -0.281 61.072 61.300 0.089 0.000 1.221 150 I CB 0.504 38.601 38.000 0.161 0.000 1.385 150 I HN 0.526 nan 8.210 nan 0.000 0.472 151 R N 6.820 127.380 120.500 0.100 0.000 2.637 151 R HA 0.337 4.678 4.340 0.000 0.000 0.269 151 R C -2.062 174.320 176.300 0.137 0.000 1.089 151 R CA -1.278 54.892 56.100 0.116 0.000 1.177 151 R CB 0.103 30.491 30.300 0.146 0.000 1.091 151 R HN 0.380 nan 8.270 nan 0.000 0.540 152 P HA -0.042 nan 4.420 nan 0.000 0.272 152 P C -0.248 177.133 177.300 0.134 0.000 1.230 152 P CA -0.343 62.822 63.100 0.108 0.000 0.788 152 P CB 0.536 32.283 31.700 0.079 0.000 0.949 156 L N 1.820 123.170 121.223 0.211 0.000 2.043 156 L HA -0.273 4.067 4.340 0.000 0.000 0.212 156 L C 2.069 179.072 176.870 0.222 0.000 1.075 156 L CA 1.850 56.793 54.840 0.172 0.000 0.752 156 L CB -0.023 42.063 42.059 0.044 0.000 0.891 156 L HN 0.650 nan 8.230 nan 0.000 0.432 157 Q N -0.485 119.417 119.800 0.169 0.000 2.084 157 Q HA -0.230 4.111 4.340 0.000 0.000 0.202 157 Q C 1.827 177.922 176.000 0.158 0.000 0.978 157 Q CA 1.863 57.750 55.803 0.141 0.000 0.844 157 Q CB -0.164 28.641 28.738 0.112 0.000 0.898 157 Q HN 0.607 nan 8.270 nan 0.000 0.426 158 D N -0.260 120.246 120.400 0.177 0.000 2.097 158 D HA -0.161 4.479 4.640 0.000 0.000 0.197 158 D C 1.354 177.762 176.300 0.180 0.000 0.984 158 D CA 0.766 54.858 54.000 0.154 0.000 0.826 158 D CB -0.421 40.470 40.800 0.152 0.000 0.973 158 D HN 0.329 nan 8.370 nan 0.000 0.460 159 W N 1.250 122.593 121.300 0.072 0.000 2.358 159 W HA -0.230 4.431 4.660 0.000 0.000 0.303 159 W C 2.247 178.809 176.519 0.072 0.000 1.208 159 W CA 1.097 58.479 57.345 0.062 0.000 1.274 159 W CB -0.408 29.089 29.460 0.063 0.000 1.138 159 W HN -0.044 nan 8.180 nan 0.000 0.515 160 C N 0.430 119.875 119.300 0.241 0.000 2.419 160 C HA -0.046 4.414 4.460 0.000 0.000 0.281 160 C C 2.882 177.876 174.990 0.006 0.000 1.336 160 C CA 1.383 60.508 59.018 0.179 0.000 1.770 160 C CB -1.831 26.097 27.740 0.315 0.000 1.929 160 C HN 0.460 nan 8.230 nan 0.000 0.509 161 A N -0.030 122.787 122.820 -0.005 0.000 2.167 161 A HA 0.008 4.328 4.320 0.000 0.000 0.214 161 A C 0.820 178.339 177.584 -0.107 0.000 1.151 161 A CA 0.374 52.392 52.037 -0.032 0.000 0.735 161 A CB -0.313 18.694 19.000 0.011 0.000 0.802 161 A HN 0.694 nan 8.150 nan 0.000 0.467 162 E N 1.413 121.492 120.200 -0.202 0.000 2.413 162 E HA 0.104 4.454 4.350 0.000 0.000 0.263 162 E C -0.851 175.605 176.600 -0.240 0.000 1.015 162 E CA 0.034 56.302 56.400 -0.221 0.000 0.916 162 E CB 0.280 29.789 29.700 -0.317 0.000 0.947 162 E HN 0.372 nan 8.360 nan 0.000 0.440 163 N N 2.939 121.541 118.700 -0.162 0.000 2.504 163 N HA 0.108 4.848 4.740 0.000 0.000 0.280 163 N C -1.181 174.260 175.510 -0.115 0.000 1.052 163 N CA -0.358 52.601 53.050 -0.151 0.000 0.887 163 N CB 1.424 39.844 38.487 -0.112 0.000 1.323 163 N HN 0.427 nan 8.380 nan 0.000 0.509 164 D N -0.330 119.995 120.400 -0.125 0.000 2.620 164 D HA 0.208 4.848 4.640 0.000 0.000 0.260 164 D C 1.052 177.304 176.300 -0.080 0.000 1.367 164 D CA -0.445 53.507 54.000 -0.080 0.000 0.805 164 D CB -0.003 40.766 40.800 -0.051 0.000 1.096 164 D HN 0.633 nan 8.370 nan 0.000 0.488 165 G N -0.337 108.402 108.800 -0.102 0.000 2.162 165 G HA2 -0.110 3.850 3.960 0.000 0.000 0.260 165 G HA3 -0.110 3.850 3.960 0.000 0.000 0.260 165 G C 0.498 175.328 174.900 -0.116 0.000 0.976 165 G CA 0.030 45.072 45.100 -0.097 0.000 0.655 165 G HN 0.888 nan 8.290 nan 0.000 0.533 166 A N -0.284 122.451 122.820 -0.142 0.000 2.316 166 A HA 0.755 5.075 4.320 0.000 0.000 0.284 166 A C 0.359 177.815 177.584 -0.214 0.000 1.115 166 A CA -0.211 51.733 52.037 -0.154 0.000 0.812 166 A CB 0.931 19.850 19.000 -0.136 0.000 1.064 166 A HN 1.510 nan 8.150 nan 0.000 0.489 167 L N 1.946 123.047 121.223 -0.204 0.000 2.456 167 L HA 0.232 4.572 4.340 0.000 0.000 0.277 167 L C 0.112 176.807 176.870 -0.292 0.000 1.124 167 L CA 0.474 55.167 54.840 -0.244 0.000 0.880 167 L CB -0.216 41.706 42.059 -0.228 0.000 1.192 167 L HN 0.582 nan 8.230 nan 0.000 0.463 168 K N 6.769 126.898 120.400 -0.452 0.000 2.316 168 K HA 0.448 4.768 4.320 0.000 0.000 0.289 168 K C -1.008 175.340 176.600 -0.421 0.000 1.070 168 K CA -0.122 55.732 56.287 -0.722 0.000 0.928 168 K CB 0.617 32.157 32.500 -1.599 0.000 1.039 168 K HN 0.587 nan 8.250 nan 0.000 0.480 169 L N 3.669 124.887 121.223 -0.010 0.000 2.362 169 L HA 0.458 4.798 4.340 0.000 0.000 0.271 169 L C -0.227 176.890 176.870 0.411 0.000 1.002 169 L CA -1.012 53.941 54.840 0.189 0.000 0.818 169 L CB 1.582 43.682 42.059 0.068 0.000 1.298 169 L HN 0.762 nan 8.230 nan 0.000 0.420 170 N N 2.796 121.683 118.700 0.312 0.000 2.416 170 N HA 0.498 5.238 4.740 0.000 0.000 0.276 170 N C -1.512 174.076 175.510 0.131 0.000 1.261 170 N CA -0.770 52.391 53.050 0.185 0.000 0.790 170 N CB 2.002 40.524 38.487 0.058 0.000 1.554 170 N HN 0.439 nan 8.380 nan 0.000 0.481 171 L N 0.781 122.063 121.223 0.098 0.000 2.326 171 L HA 0.394 4.734 4.340 0.000 0.000 0.278 171 L C -0.584 176.387 176.870 0.167 0.000 1.092 171 L CA -0.393 54.510 54.840 0.104 0.000 0.810 171 L CB 0.410 42.505 42.059 0.059 0.000 1.153 171 L HN 0.702 nan 8.230 nan 0.000 0.439 172 H N 3.575 122.668 119.070 0.038 0.000 3.087 172 H HA 0.222 4.778 4.556 0.000 0.000 0.348 172 H C -2.183 173.171 175.328 0.044 0.000 1.092 172 H CA -0.957 55.114 56.048 0.038 0.000 1.285 172 H CB 2.461 32.257 29.762 0.056 0.000 1.875 172 H HN 0.210 nan 8.280 nan 0.000 0.512 173 P HA -0.106 nan 4.420 nan 0.000 0.222 173 P C 0.581 177.836 177.300 -0.074 0.000 1.147 173 P CA 0.797 63.798 63.100 -0.164 0.000 0.790 173 P CB 0.506 32.084 31.700 -0.203 0.000 0.780 174 R N -0.189 120.278 120.500 -0.054 0.000 2.515 174 R HA 0.393 4.733 4.340 0.000 0.000 0.294 174 R C 0.675 177.159 176.300 0.308 0.000 1.021 174 R CA -0.622 55.574 56.100 0.161 0.000 1.081 174 R CB -0.515 29.910 30.300 0.209 0.000 1.263 174 R HN 0.100 nan 8.270 nan 0.000 0.557 175 A N 2.022 125.014 122.820 0.287 0.000 2.462 175 A HA 0.080 4.400 4.320 0.000 0.000 0.243 175 A C 0.540 178.263 177.584 0.232 0.000 1.076 175 A CA -0.239 51.965 52.037 0.278 0.000 0.773 175 A CB 0.001 19.119 19.000 0.197 0.000 1.010 175 A HN 0.443 nan 8.150 nan 0.000 0.493 176 H N 0.660 119.794 119.070 0.108 0.000 2.591 176 H HA 0.502 5.058 4.556 0.000 0.000 0.302 176 H C -1.492 173.779 175.328 -0.094 0.000 1.163 176 H CA -0.291 55.751 56.048 -0.009 0.000 1.049 176 H CB -0.786 28.939 29.762 -0.062 0.000 1.543 176 H HN 0.549 nan 8.280 nan 0.000 0.523 177 Y N 0.446 120.695 120.300 -0.085 0.000 2.641 177 Y HA 0.368 4.918 4.550 0.000 0.000 0.333 177 Y C -0.601 175.292 175.900 -0.012 0.000 1.174 177 Y CA -0.965 57.090 58.100 -0.076 0.000 1.057 177 Y CB 2.156 40.516 38.460 -0.167 0.000 1.322 177 Y HN 0.312 nan 8.280 nan 0.000 0.457 178 S N 0.697 116.552 115.700 0.258 0.000 2.564 178 S HA 0.542 5.012 4.470 0.000 0.000 0.274 178 S C 0.334 175.028 174.600 0.156 0.000 1.124 178 S CA -0.808 57.485 58.200 0.154 0.000 0.869 178 S CB 1.077 64.342 63.200 0.109 0.000 1.105 178 S HN 0.621 nan 8.310 nan 0.000 0.472 179 I N 1.401 122.046 120.570 0.123 0.000 2.236 179 I HA -0.192 3.978 4.170 0.000 0.000 0.249 179 I C 2.615 178.847 176.117 0.192 0.000 1.102 179 I CA 1.519 62.916 61.300 0.162 0.000 1.365 179 I CB -0.245 37.831 38.000 0.127 0.000 1.051 179 I HN 0.778 nan 8.210 nan 0.000 0.420 180 K N 0.733 121.193 120.400 0.099 0.000 2.365 180 K HA -0.119 4.201 4.320 0.000 0.000 0.199 180 K C 1.640 178.300 176.600 0.100 0.000 1.045 180 K CA 1.669 57.979 56.287 0.039 0.000 0.962 180 K CB 0.013 32.520 32.500 0.011 0.000 0.759 180 K HN 0.481 nan 8.250 nan 0.000 0.469 181 T N -1.844 112.816 114.554 0.177 0.000 3.054 181 T HA 0.257 4.607 4.350 0.000 0.000 0.255 181 T C 0.662 175.552 174.700 0.317 0.000 1.035 181 T CA -0.457 61.778 62.100 0.226 0.000 0.941 181 T CB -0.078 68.920 68.868 0.217 0.000 1.026 181 T HN -0.041 nan 8.240 nan 0.000 0.533 182 L N 3.288 124.674 121.223 0.272 0.000 2.499 182 L HA 0.207 4.547 4.340 0.000 0.000 0.273 182 L C -0.513 176.468 176.870 0.185 0.000 1.195 182 L CA -1.524 53.379 54.840 0.105 0.000 0.882 182 L CB 0.499 42.560 42.059 0.004 0.000 1.133 182 L HN 0.073 nan 8.230 nan 0.000 0.483 183 P HA -0.076 nan 4.420 nan 0.000 0.216 183 P C 0.573 177.902 177.300 0.049 0.000 1.153 183 P CA 1.076 64.232 63.100 0.094 0.000 0.848 183 P CB 0.409 32.152 31.700 0.072 0.000 0.787 184 T N -1.993 112.506 114.554 -0.092 0.000 2.661 184 T HA 0.490 4.840 4.350 0.000 0.000 0.305 184 T C -2.060 172.424 174.700 -0.360 0.000 1.441 184 T CA -0.690 61.314 62.100 -0.160 0.000 0.999 184 T CB 0.786 69.609 68.868 -0.074 0.000 1.650 184 T HN -0.269 nan 8.240 nan 0.000 0.489 185 I N 3.477 123.858 120.570 -0.316 0.000 2.466 185 I HA 0.451 4.621 4.170 0.000 0.000 0.289 185 I C -1.874 174.142 176.117 -0.169 0.000 1.026 185 I CA -2.174 58.936 61.300 -0.317 0.000 1.078 185 I CB 1.469 39.264 38.000 -0.341 0.000 1.249 185 I HN 0.572 nan 8.210 nan 0.000 0.429 186 P HA 0.244 nan 4.420 nan 0.000 0.275 186 P C 0.542 177.796 177.300 -0.076 0.000 1.266 186 P CA -0.369 62.669 63.100 -0.104 0.000 0.793 186 P CB 1.134 32.766 31.700 -0.114 0.000 1.074 187 A N 0.718 123.505 122.820 -0.055 0.000 2.019 187 A HA -0.035 4.285 4.320 0.000 0.000 0.219 187 A C 2.125 179.689 177.584 -0.033 0.000 1.164 187 A CA 1.825 53.842 52.037 -0.035 0.000 0.644 187 A CB -1.595 17.389 19.000 -0.026 0.000 0.805 187 A HN 0.693 nan 8.150 nan 0.000 0.449 188 G N -1.706 107.064 108.800 -0.050 0.000 2.920 188 G HA2 0.418 4.378 3.960 0.000 0.000 0.208 188 G HA3 0.418 4.378 3.960 0.000 0.000 0.208 188 G C 1.058 175.935 174.900 -0.038 0.000 1.159 188 G CA 0.623 45.697 45.100 -0.043 0.000 0.784 188 G HN 1.539 nan 8.290 nan 0.000 0.535 189 G N -1.158 107.610 108.800 -0.054 0.000 2.525 189 G HA2 -0.139 3.821 3.960 0.000 0.000 0.248 189 G HA3 -0.139 3.821 3.960 0.000 0.000 0.248 189 G C -0.428 174.426 174.900 -0.077 0.000 1.238 189 G CA -0.144 44.925 45.100 -0.053 0.000 0.926 189 G HN 0.834 nan 8.290 nan 0.000 0.574 190 V N 0.823 120.712 119.914 -0.042 0.000 2.628 190 V HA 0.730 4.850 4.120 0.000 0.000 0.306 190 V C 0.458 176.568 176.094 0.028 0.000 1.045 190 V CA -0.539 61.736 62.300 -0.043 0.000 0.905 190 V CB 1.830 33.632 31.823 -0.035 0.000 0.997 190 V HN 0.726 nan 8.190 nan 0.000 0.436 191 R N 3.165 123.658 120.500 -0.012 0.000 2.310 191 R HA 0.510 4.850 4.340 0.000 0.000 0.316 191 R C -1.207 175.245 176.300 0.254 0.000 1.004 191 R CA -0.621 55.523 56.100 0.073 0.000 0.900 191 R CB 1.273 31.422 30.300 -0.253 0.000 1.152 191 R HN 0.541 nan 8.270 nan 0.000 0.513 192 L N 5.043 126.461 121.223 0.325 0.000 2.264 192 L HA 0.386 4.726 4.340 0.000 0.000 0.289 192 L C -1.192 175.847 176.870 0.281 0.000 1.044 192 L CA -0.672 54.334 54.840 0.277 0.000 0.807 192 L CB 1.076 43.225 42.059 0.149 0.000 1.192 192 L HN 0.452 nan 8.230 nan 0.000 0.425 193 L N 6.793 128.203 121.223 0.312 0.000 2.289 193 L HA 0.598 4.938 4.340 0.000 0.000 0.285 193 L C -1.056 175.809 176.870 -0.008 0.000 1.049 193 L CA 0.126 55.027 54.840 0.101 0.000 0.804 193 L CB 0.867 43.028 42.059 0.170 0.000 1.195 193 L HN 0.460 nan 8.230 nan 0.000 0.428 194 I N 5.651 126.159 120.570 -0.103 0.000 2.439 194 I HA 0.416 4.586 4.170 0.000 0.000 0.283 194 I C 0.647 176.694 176.117 -0.117 0.000 1.023 194 I CA -0.261 60.989 61.300 -0.084 0.000 1.100 194 I CB 0.900 38.853 38.000 -0.079 0.000 1.238 194 I HN 0.756 nan 8.210 nan 0.000 0.445 195 G N 4.307 113.048 108.800 -0.097 0.000 2.543 195 G HA2 0.533 4.494 3.960 0.000 0.000 0.290 195 G HA3 0.533 4.494 3.960 0.000 0.000 0.290 195 G C 0.164 175.005 174.900 -0.098 0.000 1.310 195 G CA -0.220 44.814 45.100 -0.110 0.000 1.025 195 G HN 0.630 nan 8.290 nan 0.000 0.502 196 S N -1.412 114.224 115.700 -0.106 0.000 2.719 196 S HA 0.304 4.774 4.470 0.000 0.000 0.285 196 S C 0.900 175.454 174.600 -0.077 0.000 1.137 196 S CA -0.407 57.738 58.200 -0.092 0.000 1.012 196 S CB 1.411 64.548 63.200 -0.105 0.000 1.134 196 S HN 0.502 nan 8.310 nan 0.000 0.544 197 E N 0.516 120.677 120.200 -0.066 0.000 2.333 197 E HA -0.036 4.314 4.350 0.000 0.000 0.198 197 E C 1.881 178.446 176.600 -0.057 0.000 1.007 197 E CA 1.128 57.495 56.400 -0.054 0.000 0.845 197 E CB -0.982 28.691 29.700 -0.046 0.000 0.766 197 E HN 0.862 nan 8.360 nan 0.000 0.507 198 G N 0.762 109.518 108.800 -0.073 0.000 2.534 198 G HA2 0.113 4.073 3.960 0.000 0.000 0.217 198 G HA3 0.113 4.073 3.960 0.000 0.000 0.217 198 G C 0.901 175.756 174.900 -0.075 0.000 1.128 198 G CA 0.573 45.627 45.100 -0.077 0.000 0.784 198 G HN 0.525 nan 8.290 nan 0.000 0.542 199 G N -1.147 107.607 108.800 -0.077 0.000 2.741 199 G HA2 0.002 3.962 3.960 0.000 0.000 0.222 199 G HA3 0.002 3.962 3.960 0.000 0.000 0.222 199 G C -0.766 174.083 174.900 -0.085 0.000 1.364 199 G CA -0.336 44.724 45.100 -0.066 0.000 0.866 199 G HN 0.624 nan 8.290 nan 0.000 0.555 200 L N 0.476 121.658 121.223 -0.069 0.000 2.333 200 L HA 0.717 5.057 4.340 0.000 0.000 0.269 200 L C 1.166 178.001 176.870 -0.059 0.000 1.010 200 L CA 0.020 54.812 54.840 -0.079 0.000 0.818 200 L CB 1.815 43.827 42.059 -0.079 0.000 1.306 200 L HN 1.193 nan 8.230 nan 0.000 0.430 201 S N 0.445 116.109 115.700 -0.060 0.000 2.614 201 S HA 0.489 4.959 4.470 0.000 0.000 0.265 201 S C 1.256 175.841 174.600 -0.025 0.000 1.303 201 S CA -0.074 58.103 58.200 -0.038 0.000 1.000 201 S CB 1.084 64.265 63.200 -0.032 0.000 0.935 201 S HN 0.758 nan 8.310 nan 0.000 0.551 202 A N 0.672 123.484 122.820 -0.013 0.000 1.917 202 A HA -0.161 4.159 4.320 0.000 0.000 0.219 202 A C 2.218 179.799 177.584 -0.006 0.000 1.182 202 A CA 2.046 54.078 52.037 -0.008 0.000 0.633 202 A CB -1.260 17.739 19.000 -0.002 0.000 0.819 202 A HN 0.845 nan 8.150 nan 0.000 0.448 203 Q N -0.302 119.498 119.800 0.000 0.000 2.291 203 Q HA -0.097 4.243 4.340 0.000 0.000 0.205 203 Q C 1.769 177.772 176.000 0.005 0.000 0.970 203 Q CA 1.785 57.593 55.803 0.009 0.000 0.876 203 Q CB -0.172 28.578 28.738 0.020 0.000 0.935 203 Q HN 0.806 nan 8.270 nan 0.000 0.455 204 E N -0.422 119.772 120.200 -0.009 0.000 2.060 204 E HA -0.065 4.285 4.350 0.000 0.000 0.189 204 E C 1.940 178.512 176.600 -0.046 0.000 0.974 204 E CA 1.087 57.474 56.400 -0.022 0.000 0.808 204 E CB -0.195 29.480 29.700 -0.042 0.000 0.768 204 E HN 0.582 nan 8.360 nan 0.000 0.453 205 I N -0.852 119.688 120.570 -0.050 0.000 2.454 205 I HA -0.092 4.078 4.170 0.000 0.000 0.254 205 I C 2.392 178.483 176.117 -0.043 0.000 1.156 205 I CA 1.157 62.418 61.300 -0.064 0.000 1.433 205 I CB -0.346 37.624 38.000 -0.050 0.000 1.082 205 I HN -0.089 nan 8.210 nan 0.000 0.432 206 A N 0.932 123.740 122.820 -0.020 0.000 1.968 206 A HA -0.195 4.125 4.320 0.000 0.000 0.217 206 A C 2.332 179.923 177.584 0.011 0.000 1.169 206 A CA 1.701 53.737 52.037 -0.002 0.000 0.638 206 A CB -0.544 18.459 19.000 0.004 0.000 0.812 206 A HN 0.526 nan 8.150 nan 0.000 0.446 207 Q N 0.380 120.186 119.800 0.009 0.000 2.123 207 Q HA -0.117 4.223 4.340 0.000 0.000 0.199 207 Q C 2.067 178.102 176.000 0.058 0.000 0.966 207 Q CA 2.560 58.383 55.803 0.033 0.000 0.845 207 Q CB -0.841 27.918 28.738 0.036 0.000 0.907 207 Q HN 0.706 nan 8.270 nan 0.000 0.439 208 T N -2.344 112.204 114.554 -0.010 0.000 2.821 208 T HA -0.093 4.257 4.350 0.000 0.000 0.267 208 T C 1.496 176.295 174.700 0.165 0.000 1.046 208 T CA 1.306 63.392 62.100 -0.023 0.000 1.139 208 T CB -0.268 68.384 68.868 -0.360 0.000 0.871 208 T HN 0.409 nan 8.240 nan 0.000 0.454 209 E N 0.972 121.213 120.200 0.068 0.000 2.051 209 E HA -0.176 4.175 4.350 0.000 0.000 0.192 209 E C 2.486 179.136 176.600 0.083 0.000 0.991 209 E CA 1.182 57.626 56.400 0.073 0.000 0.799 209 E CB -0.236 29.481 29.700 0.029 0.000 0.748 209 E HN 0.646 nan 8.360 nan 0.000 0.449 210 Q N 0.583 120.424 119.800 0.069 0.000 2.096 210 Q HA -0.218 4.122 4.340 0.000 0.000 0.204 210 Q C 1.848 177.885 176.000 0.061 0.000 0.982 210 Q CA 1.174 57.010 55.803 0.054 0.000 0.850 210 Q CB 0.155 28.920 28.738 0.044 0.000 0.901 210 Q HN 0.178 nan 8.270 nan 0.000 0.422 211 Q N -0.749 119.118 119.800 0.110 0.000 2.515 211 Q HA 0.025 4.365 4.340 0.000 0.000 0.212 211 Q C 0.774 176.785 176.000 0.019 0.000 0.970 211 Q CA 0.928 56.779 55.803 0.080 0.000 0.941 211 Q CB 0.233 29.073 28.738 0.169 0.000 0.998 211 Q HN 0.627 nan 8.270 nan 0.000 0.518 212 G N 1.105 109.946 108.800 0.069 0.000 2.198 212 G HA2 -0.289 3.671 3.960 0.000 0.000 0.257 212 G HA3 -0.289 3.671 3.960 0.000 0.000 0.257 212 G C -0.236 174.666 174.900 0.004 0.000 1.042 212 G CA -0.222 44.893 45.100 0.025 0.000 0.791 212 G HN 0.306 nan 8.290 nan 0.000 0.502 213 F N 1.088 121.021 119.950 -0.028 0.000 2.578 213 F HA 0.321 4.848 4.527 0.000 0.000 0.376 213 F C 1.493 177.277 175.800 -0.027 0.000 1.085 213 F CA 1.069 59.051 58.000 -0.030 0.000 1.260 213 F CB 0.834 39.828 39.000 -0.010 0.000 1.095 213 F HN 0.028 nan 8.300 nan 0.000 0.573 214 T N 4.997 119.588 114.554 0.061 0.000 2.728 214 T HA 0.177 4.527 4.350 0.000 0.000 0.296 214 T C -0.168 174.561 174.700 0.049 0.000 0.940 214 T CA -0.698 61.398 62.100 -0.006 0.000 1.013 214 T CB 0.179 68.933 68.868 -0.189 0.000 0.912 214 T HN 0.472 nan 8.240 nan 0.000 0.484 215 E N 2.904 123.142 120.200 0.062 0.000 2.390 215 E HA 0.489 4.839 4.350 0.000 0.000 0.261 215 E C 0.138 176.785 176.600 0.077 0.000 1.076 215 E CA -0.409 56.048 56.400 0.095 0.000 0.905 215 E CB 0.785 30.559 29.700 0.125 0.000 0.984 215 E HN 0.628 nan 8.360 nan 0.000 0.427 216 I N -1.431 119.206 120.570 0.111 0.000 2.802 216 I HA 0.402 4.572 4.170 0.000 0.000 0.298 216 I C -1.025 175.157 176.117 0.107 0.000 1.176 216 I CA -1.162 60.201 61.300 0.105 0.000 1.025 216 I CB 1.223 39.270 38.000 0.077 0.000 1.243 216 I HN 0.315 nan 8.210 nan 0.000 0.424 217 L N 4.745 126.028 121.223 0.099 0.000 2.399 217 L HA 0.478 4.818 4.340 0.000 0.000 0.266 217 L C -0.042 176.863 176.870 0.058 0.000 1.114 217 L CA -0.648 54.236 54.840 0.074 0.000 0.804 217 L CB 1.540 43.640 42.059 0.067 0.000 1.146 217 L HN 0.606 nan 8.230 nan 0.000 0.451 218 L N 2.275 123.521 121.223 0.039 0.000 2.980 218 L HA 0.380 4.720 4.340 0.000 0.000 0.314 218 L C 0.009 176.889 176.870 0.017 0.000 1.303 218 L CA -0.086 54.772 54.840 0.030 0.000 0.785 218 L CB 0.648 42.724 42.059 0.027 0.000 1.190 218 L HN 0.941 nan 8.230 nan 0.000 0.567 219 G N 0.322 109.132 108.800 0.017 0.000 2.663 219 G HA2 -0.207 3.753 3.960 0.000 0.000 0.686 219 G HA3 -0.207 3.753 3.960 0.000 0.000 0.686 219 G C 0.058 174.960 174.900 0.003 0.000 1.288 219 G CA -0.459 44.646 45.100 0.009 0.000 0.836 219 G HN 0.328 nan 8.290 nan 0.000 0.584 220 K N -0.150 120.250 120.400 0.000 0.000 2.459 220 K HA 0.074 4.394 4.320 0.000 0.000 0.193 220 K C 1.202 177.797 176.600 -0.008 0.000 1.030 220 K CA 0.501 56.785 56.287 -0.004 0.000 1.026 220 K CB 0.271 32.770 32.500 -0.003 0.000 0.809 220 K HN 0.411 nan 8.250 nan 0.000 0.504 221 R N 0.994 121.489 120.500 -0.007 0.000 2.474 221 R HA 0.230 4.570 4.340 0.000 0.000 0.295 221 R C -0.702 175.590 176.300 -0.012 0.000 0.980 221 R CA -0.501 55.593 56.100 -0.009 0.000 0.934 221 R CB 2.183 32.479 30.300 -0.007 0.000 1.101 221 R HN -0.132 nan 8.270 nan 0.000 0.469 222 V N 5.553 125.457 119.914 -0.016 0.000 2.470 222 V HA 0.240 4.360 4.120 0.000 0.000 0.276 222 V C -0.397 175.688 176.094 -0.016 0.000 1.040 222 V CA -0.127 62.162 62.300 -0.020 0.000 1.008 222 V CB 0.212 32.020 31.823 -0.024 0.000 0.990 222 V HN 0.533 nan 8.190 nan 0.000 0.477 223 L N 7.073 128.287 121.223 -0.014 0.000 2.360 223 L HA 0.612 4.952 4.340 0.000 0.000 0.271 223 L C 0.680 177.541 176.870 -0.016 0.000 1.057 223 L CA -0.757 54.076 54.840 -0.012 0.000 0.803 223 L CB 1.221 43.276 42.059 -0.007 0.000 1.207 223 L HN 0.581 nan 8.230 nan 0.000 0.445 224 R N 0.096 120.588 120.500 -0.014 0.000 2.679 224 R HA 0.138 4.478 4.340 0.000 0.000 0.269 224 R C 1.117 177.405 176.300 -0.021 0.000 1.076 224 R CA -0.206 55.882 56.100 -0.019 0.000 1.160 224 R CB 0.652 30.942 30.300 -0.017 0.000 1.054 224 R HN 0.656 nan 8.270 nan 0.000 0.507 225 T N 1.821 116.357 114.554 -0.030 0.000 2.620 225 T HA -0.238 4.112 4.350 0.000 0.000 0.267 225 T C 1.286 175.967 174.700 -0.031 0.000 1.044 225 T CA 2.113 64.190 62.100 -0.037 0.000 1.161 225 T CB -0.206 68.631 68.868 -0.051 0.000 0.862 225 T HN 0.611 nan 8.240 nan 0.000 0.438 226 E N 0.958 121.145 120.200 -0.023 0.000 2.077 226 E HA -0.086 4.264 4.350 0.000 0.000 0.193 226 E C 2.469 179.071 176.600 0.003 0.000 0.989 226 E CA 1.540 57.936 56.400 -0.006 0.000 0.800 226 E CB -0.912 28.801 29.700 0.022 0.000 0.746 226 E HN 0.449 nan 8.360 nan 0.000 0.452 227 T N 0.748 115.304 114.554 0.003 0.000 2.737 227 T HA -0.124 4.226 4.350 0.000 0.000 0.265 227 T C 2.043 176.743 174.700 -0.001 0.000 1.038 227 T CA 1.317 63.420 62.100 0.005 0.000 1.144 227 T CB -0.469 68.401 68.868 0.004 0.000 0.866 227 T HN 0.315 nan 8.240 nan 0.000 0.434 228 A N 2.199 125.015 122.820 -0.006 0.000 1.883 228 A HA -0.148 4.172 4.320 0.000 0.000 0.217 228 A C 2.632 180.214 177.584 -0.004 0.000 1.186 228 A CA 2.386 54.420 52.037 -0.005 0.000 0.624 228 A CB -1.053 17.941 19.000 -0.009 0.000 0.822 228 A HN 0.620 nan 8.150 nan 0.000 0.444 229 S N 0.232 115.923 115.700 -0.014 0.000 2.356 229 S HA -0.108 4.362 4.470 0.000 0.000 0.223 229 S C 1.901 176.494 174.600 -0.011 0.000 1.032 229 S CA 1.547 59.737 58.200 -0.016 0.000 1.005 229 S CB -0.842 62.336 63.200 -0.037 0.000 0.867 229 S HN 0.455 nan 8.310 nan 0.000 0.449 230 L N 1.353 122.568 121.223 -0.013 0.000 2.093 230 L HA 0.055 4.395 4.340 0.000 0.000 0.208 230 L C 3.196 180.062 176.870 -0.007 0.000 1.085 230 L CA 1.093 55.924 54.840 -0.014 0.000 0.755 230 L CB -0.935 41.114 42.059 -0.017 0.000 0.904 230 L HN 0.475 nan 8.230 nan 0.000 0.435 231 A N 0.279 123.098 122.820 -0.002 0.000 1.930 231 A HA -0.054 4.266 4.320 0.000 0.000 0.217 231 A C 2.558 180.147 177.584 0.009 0.000 1.175 231 A CA 1.481 53.519 52.037 0.002 0.000 0.627 231 A CB -0.525 18.478 19.000 0.004 0.000 0.815 231 A HN 0.365 nan 8.150 nan 0.000 0.443 232 A N 0.040 122.868 122.820 0.014 0.000 1.898 232 A HA -0.032 4.288 4.320 0.000 0.000 0.216 232 A C 1.993 179.594 177.584 0.029 0.000 1.181 232 A CA 1.534 53.587 52.037 0.027 0.000 0.620 232 A CB -0.449 18.570 19.000 0.032 0.000 0.819 232 A HN 0.386 nan 8.150 nan 0.000 0.442 233 I N 0.337 120.917 120.570 0.017 0.000 2.179 233 I HA -0.166 4.004 4.170 0.000 0.000 0.242 233 I C 2.583 178.705 176.117 0.008 0.000 1.088 233 I CA 1.741 63.049 61.300 0.014 0.000 1.357 233 I CB -1.552 36.448 38.000 -0.000 0.000 1.051 233 I HN 0.226 nan 8.210 nan 0.000 0.409 234 S N 1.074 116.774 115.700 -0.000 0.000 2.368 234 S HA -0.134 4.336 4.470 0.000 0.000 0.225 234 S C 2.219 176.817 174.600 -0.002 0.000 1.030 234 S CA 1.345 59.541 58.200 -0.007 0.000 0.999 234 S CB -0.315 62.879 63.200 -0.011 0.000 0.844 234 S HN 0.556 nan 8.310 nan 0.000 0.459 235 A N 1.330 124.155 122.820 0.008 0.000 1.898 235 A HA 0.043 4.363 4.320 0.000 0.000 0.216 235 A C 2.123 179.723 177.584 0.026 0.000 1.181 235 A CA 1.032 53.075 52.037 0.011 0.000 0.620 235 A CB -0.671 18.343 19.000 0.023 0.000 0.819 235 A HN 0.438 nan 8.150 nan 0.000 0.442 236 L N -0.731 120.529 121.223 0.061 0.000 2.046 236 L HA -0.210 4.130 4.340 0.000 0.000 0.208 236 L C 2.851 179.774 176.870 0.089 0.000 1.077 236 L CA 1.154 56.070 54.840 0.127 0.000 0.747 236 L CB -0.472 41.653 42.059 0.111 0.000 0.896 236 L HN 0.381 nan 8.230 nan 0.000 0.432 237 Q N -0.425 119.389 119.800 0.024 0.000 2.167 237 Q HA -0.126 4.214 4.340 0.000 0.000 0.202 237 Q C 2.297 178.278 176.000 -0.031 0.000 0.970 237 Q CA 1.163 56.955 55.803 -0.018 0.000 0.855 237 Q CB -0.015 28.704 28.738 -0.031 0.000 0.911 237 Q HN 0.469 nan 8.270 nan 0.000 0.438 238 I N -0.145 120.406 120.570 -0.033 0.000 2.233 238 I HA -0.229 3.941 4.170 0.000 0.000 0.243 238 I C 2.188 178.239 176.117 -0.109 0.000 1.093 238 I CA 0.848 62.116 61.300 -0.054 0.000 1.380 238 I CB -0.831 37.141 38.000 -0.048 0.000 1.067 238 I HN 0.186 nan 8.210 nan 0.000 0.413 239 C N -0.381 118.809 119.300 -0.183 0.000 2.485 239 C HA -0.036 4.424 4.460 0.000 0.000 0.278 239 C C 2.114 176.678 174.990 -0.710 0.000 1.356 239 C CA 0.230 58.963 59.018 -0.476 0.000 1.747 239 C CB -0.958 26.407 27.740 -0.625 0.000 2.001 239 C HN 0.387 nan 8.230 nan 0.000 0.501 240 F N -0.063 119.890 119.950 0.004 0.000 2.856 240 F HA 0.380 4.907 4.527 0.000 0.000 0.338 240 F C 1.279 177.018 175.800 -0.102 0.000 1.100 240 F CA 0.168 58.178 58.000 0.017 0.000 1.150 240 F CB -0.417 38.581 39.000 -0.003 0.000 1.101 240 F HN 0.188 nan 8.300 nan 0.000 0.548 241 G N -0.097 108.667 108.800 -0.059 0.000 3.119 241 G HA2 0.223 4.183 3.960 0.000 0.000 0.206 241 G HA3 0.223 4.183 3.960 0.000 0.000 0.206 241 G C 0.168 174.943 174.900 -0.207 0.000 1.313 241 G CA 0.081 44.960 45.100 -0.369 0.000 1.010 241 G HN 0.074 nan 8.290 nan 0.000 0.578 242 D N -0.864 119.446 120.400 -0.150 0.000 2.349 242 D HA -0.008 4.632 4.640 0.000 0.000 0.215 242 D C 2.062 178.373 176.300 0.017 0.000 1.016 242 D CA 0.008 54.027 54.000 0.032 0.000 0.870 242 D CB 0.190 41.014 40.800 0.040 0.000 0.917 242 D HN 0.117 nan 8.370 nan 0.000 0.524 243 L N 0.928 122.143 121.223 -0.014 0.000 2.201 243 L HA 0.131 4.471 4.340 0.000 0.000 0.212 243 L C 2.288 179.153 176.870 -0.008 0.000 1.105 243 L CA 1.510 56.342 54.840 -0.014 0.000 0.775 243 L CB -0.354 41.691 42.059 -0.023 0.000 0.913 243 L HN 0.266 nan 8.230 nan 0.000 0.440 244 G N -1.709 107.090 108.800 -0.001 0.000 3.337 244 G HA2 0.064 4.025 3.960 0.000 0.000 0.246 244 G HA3 0.064 4.025 3.960 0.000 0.000 0.246 244 G C 0.247 175.153 174.900 0.010 0.000 1.131 244 G CA -0.335 44.761 45.100 -0.007 0.000 0.773 244 G HN 0.261 nan 8.290 nan 0.000 0.544 245 E N 0.646 120.864 120.200 0.029 0.000 2.289 245 E HA 0.519 4.870 4.350 0.000 0.000 0.278 245 E C 0.303 176.908 176.600 0.010 0.000 1.032 245 E CA -0.408 56.010 56.400 0.030 0.000 0.854 245 E CB 1.564 31.296 29.700 0.053 0.000 1.046 245 E HN 0.238 nan 8.360 nan 0.000 0.409 246 A N 2.358 125.179 122.820 0.002 0.000 2.239 246 A HA 0.827 5.147 4.320 0.000 0.000 0.303 246 A C -0.446 177.136 177.584 -0.004 0.000 1.114 246 A CA -0.079 51.956 52.037 -0.004 0.000 0.871 246 A CB 1.095 20.091 19.000 -0.007 0.000 1.201 246 A HN 0.659 nan 8.150 nan 0.000 0.506 247 A N 0.000 122.816 122.820 -0.006 0.000 2.254 247 A HA 0.000 4.320 4.320 0.000 0.000 0.244 247 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 247 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 247 A HN 0.000 nan 8.150 nan 0.000 0.486